smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(=O)Nc1ccc(C(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)cc1 932504 RYNFIMDPMPSEIX-UHFFFAOYSA-N 411.443 2.367 0 40 HEAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCC[C@H]1c1cccnc1 1088448 ISXZKHLOIVJBPV-FQEVSTJZSA-N 415.515 2.470 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1 3214322 XHPJXYYDLDNMRN-UHFFFAOYSA-N 423.516 2.286 0 40 HEAB CCN(CC(=O)NCc1ccc(Cl)cc1)CC(=O)Nc1ccc(C(N)=O)cc1 3352837 RGLQLDOLMYBKAK-UHFFFAOYSA-N 402.882 2.016 0 40 HEAB O=C(OCc1cc(=O)n2ccsc2n1)c1ccc(S(=O)(=O)C(F)F)cc1 3381112 CVPBHKLCSHCWON-UHFFFAOYSA-N 400.384 2.109 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc(Cl)cc2)cc1 3485143 IQHSSAWLJAHYFQ-UHFFFAOYSA-N 410.879 2.499 0 40 HEAB COC(=O)C1=C(C(=O)OC)CC2=C(CC3=C(C2)CC(C(=O)OC)=C(C(=O)OC)C3)C1 3847920 VNAJGYLYYJCPNM-UHFFFAOYSA-N 416.426 2.246 0 40 HEAB biogenic CCOC(=O)CNC(=O)CSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1 4164294 ZTYRAEOTNXZWHV-UHFFFAOYSA-N 405.867 2.216 0 40 HEAB CC(=O)N1CCc2c(sc(NC(=O)c3coc4ccccc4c3=O)c2C(N)=O)C1 4280395 GEQLLAWXLCTIAO-UHFFFAOYSA-N 411.439 2.110 0 40 HEAB C[C@@H]1CN(C(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)C[C@@H](C)O1 4524212 ZGXQWPUXUHXHGQ-HZPDHXFCSA-N 421.453 2.178 0 40 HEAB CCOc1ccccc1-n1nnnc1SCCNS(=O)(=O)c1ccc(C)cc1 6584304 LYTCYFOTMSQMQN-UHFFFAOYSA-N 419.532 2.440 0 40 HEAB O=C(COc1ccccc1)Nc1nnc(S(=O)(=O)NCc2ccccc2)s1 6817761 FYIDYVRZTZPFRZ-UHFFFAOYSA-N 404.473 2.034 0 40 HEAB O=C([C@@H]1COc2ccccc2O1)N(Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 6931203 KBWBYSAWSDEUSQ-APWZRJJASA-N 405.447 2.181 0 40 HEAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cncc(Br)c2)C1=O 8158269 SEAQVAPDFDAKRF-KRWDZBQOSA-N 403.236 2.346 0 40 HEAB Cc1ccc(Cn2c(=O)c3c(nc4n(Cc5ccco5)c(C)cn34)n(C)c2=O)cc1 8656862 XGZCGNLXZZGROY-UHFFFAOYSA-N 403.442 2.456 0 40 HEAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NC2CCCCCCC2)C1=O 9092869 LMJWHDJWUCJGOC-OAQYLSRUSA-N 401.463 2.411 0 40 HEAB CN(CC(=O)NCCc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(Cl)cc1 9120023 YKFNNGVZPCUPBU-UHFFFAOYSA-N 424.906 2.091 0 40 HEAB O=C(NCc1cn2ccccc2n1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 9376468 UDIGLYXAPGNYJT-UHFFFAOYSA-N 411.421 2.257 0 40 HEAB Cc1ccc(CNC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1 9711010 VTLRPBTXAPPLPI-UHFFFAOYSA-N 409.533 2.077 0 40 HEAB CCCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2cccc(Cl)c2)n(C)c1=O 10329814 JHDPFMKQJHQBDI-UHFFFAOYSA-N 400.870 2.356 0 40 HEAB Cc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 10968362 SUNPQHFVWMFCLU-HNNXBMFYSA-N 424.544 2.042 0 40 HEAB COc1ccc(C(=O)NC(=O)CSc2nnc(N3CCCC3)n2C2CC2)cc1 11377187 VOYWXRHXDWOXMU-UHFFFAOYSA-N 401.492 2.271 0 40 HEAB O=C(c1cc(N2CCCCS2(=O)=O)ccc1Cl)N1CCC2(CC1)OCCO2 12195538 JRMWMYGIAHRUIQ-UHFFFAOYSA-N 414.911 2.249 0 40 HEAB Cc1nc(OC(C)C)cc(N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)n1 12225021 UGPFARWKMZPENW-UHFFFAOYSA-N 412.462 2.361 0 40 HEAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)[C@H]3CC(=O)N(C)C3)cc2n1 12230565 WKJNVYQITKNNJI-FZMZJTMJSA-N 409.412 2.452 0 40 HEAB CSc1ccccc1C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 12794123 XQAKTOVVDULTQU-UHFFFAOYSA-N 412.558 2.421 0 40 HEAB COc1ccc(/C=C(/NC(=O)c2ccc(Br)o2)C(=O)NCCCO)cc1 13512533 QDNJICDZZZSQIZ-SDNWHVSQSA-N 423.263 2.320 0 40 HEAB COc1ccc(CNC(=O)N(C)CC(=O)N2CCN(Cc3cccc(C)c3)CC2)cc1 14200499 RQTAIRAJSBDOHJ-UHFFFAOYSA-N 424.545 2.489 0 40 HEAB O=C(c1ccc(O)nn1)N1CCC(Cn2nc(-c3ccc(F)cc3)ccc2=O)CC1 19336798 JWJDXALOONCAOA-UHFFFAOYSA-N 409.421 2.097 0 40 HEAB O=C(COC[C@H]1CCCCO1)N1CCC[C@H]([C@@H]2C[C@H](C(F)F)n3ncnc3N2)C1 19407003 UZGIFPAJTDJYKP-XUWVNRHRSA-N 413.469 2.093 0 40 HEAB COc1ccc(CN2CCC[C@H](c3nc4c(c(=O)[nH]3)CN(C(=O)C3CC3)CC4)C2)cc1 19555210 MHHUIOSUSOPUIY-SFHVURJKSA-N 422.529 2.453 0 40 HEAB Cc1nc(C2CCN(C(=O)CN(C)C)CC2)ncc1C(=O)NCc1ccc(F)cc1 19763899 FGFOIIIQWZSQSL-UHFFFAOYSA-N 413.497 2.122 0 40 HEAB COc1cc2oc3ccccc3c2cc1NC(=O)C(=O)NCCCN1CCOCC1 20528725 XQVHZSVHMIVCGV-UHFFFAOYSA-N 411.458 2.372 0 40 HEAB O=C(CCNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)NCCc1c[nH]c2ccccc12 20730338 IQLKKMKQAICUAN-GOSISDBHSA-N 418.497 2.386 0 40 HEAB COCCN1C(=O)c2ccccc2[C@@H](C(=O)N[C@H](C)C(=O)OC)C12CCCCC2 20745850 OCDWOEGJEMRUPL-QAPCUYQASA-N 402.491 2.253 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCN3CCOCC3)cc2C)cc1 22913507 ABJNJGKZOUHSLD-UHFFFAOYSA-N 417.531 2.166 0 40 HEAB Cc1ccc(C)c(NC(=O)CN2CCN(CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c1 22932312 CHMYIDMMRHRRIJ-OALUTQOASA-N 400.567 2.364 0 40 HEAB Cc1ccc([C@@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)N2CCOCC2)cc1 23106885 AUQYIAOYZDRRFN-HXUWFJFHSA-N 415.921 2.454 0 40 HEAB O=C(CN1C(=O)C(=O)N(Cc2cccs2)C1=O)Nc1ccccc1Br 32814402 VTRMUJCNOWMWNM-UHFFFAOYSA-N 422.260 2.440 0 40 HEAB CC[C@@]1(C)NC(=O)N(NC(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)C1=O 35306318 GYECYOCUBAEXLM-GHTZIAJQSA-N 412.515 2.447 0 40 HEAB O=C(NCCC(=O)N1CCCc2ccccc21)c1ccc(CN2C(=O)CCC2=O)cc1 40122547 YRANRNSCMFVTJQ-UHFFFAOYSA-N 419.481 2.435 0 40 HEAB CCN(CC)c1nc2ncn(CC(=O)Nc3ccc4c(c3)OCCO4)c(=O)c2s1 45970288 RSXUNBGNJAKUCQ-UHFFFAOYSA-N 415.475 2.109 0 40 HEAB COCCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(OC)c(Cl)c2)c1=O 57485931 ZTIJRUYKVWKUDR-UHFFFAOYSA-N 423.878 2.172 0 40 HEAB CC(C)c1ccccc1NC(=O)CSc1nnc(CCn2ccc(=O)[nH]c2=O)o1 71195216 DDULRXRSWQUCEI-UHFFFAOYSA-N 415.475 2.017 0 40 HEAB COCc1cc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)no1 72302660 YWAFETZEIQAIHA-UHFFFAOYSA-N 409.464 2.257 0 40 HEAB C[C@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccnc4ccccc24)C3)C[C@H](C)O1 72335592 HBJHIZSBWNMCFB-HOTGVXAUSA-N 405.502 2.490 0 40 HEAB CN(C)Cc1cc(N(C)C)nc([C@@H]2CCCN2C(=O)c2ccc3c(c2)OCCO3)n1 72370069 LZZKYLGPJAGGQD-KRWDZBQOSA-N 411.506 2.353 0 40 HEAB CCOC(=O)c1csc(NC(=O)CC[C@H]2NC(=O)c3ccccc3N=C2O)n1 95477506 GPODKILKBXSBPG-GFCCVEGCSA-N 402.432 2.439 0 40 HEAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@]1(CC(O)=N2)C(=O)N(C)c2ccccc21 95479594 MOMIYERVSNAHBN-FQEVSTJZSA-N 400.402 2.101 0 40 HEAB CCOc1ncc(C2(O)[C@H]3CCC[C@H]2CN(C(=O)c2cccnc2)C3)c(OCC)n1 100152914 IBZLZUGLHYQLKR-IRXDYDNUSA-N 412.490 2.429 0 40 HEAB CCCS(=O)(=O)N1CCC[C@H](C(=O)N[C@H](CC(=O)OC)c2ccc(C)cc2)C1 106090788 JJVJUHBZXGUTLO-ZWKOTPCHSA-N 410.536 2.167 0 40 HEAB Cc1ccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1C 223937171 WSEDFNJJFDOEJG-UHFFFAOYSA-N 405.520 2.111 0 40 HEAB Cc1ccc(-c2noc(CNS(=O)(=O)c3ccc4c(c3)sc(=O)n4C)n2)cc1 225684104 HQHOPPAURHURRZ-UHFFFAOYSA-N 416.484 2.437 0 40 HEAB Cc1nc(C)c(CN2CCOC[C@@]3(CC[C@H](CNC(=O)c4cccnc4)O3)C2)s1 306124565 BTPXMZVFIMXXJX-WIYYLYMNSA-N 416.547 2.335 0 40 HEAB COc1cccc(-n2nccc2-c2nc(C(=O)NCCCN(C)C)c3cnccn23)c1 306140172 UMFMSNMSBYTRLN-UHFFFAOYSA-N 419.489 2.272 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccccc2C(=O)OC)cc1 408589070 DNUTWUGKALRWOR-CYBMUJFWSA-N 406.460 2.177 0 40 HEAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)ccc1OCC(=O)OC 409097057 FQYVFXXQWJZGMB-BTAWCLGRSA-N 423.443 2.235 0 40 HEAB CC(C)NC(=O)c1cnn2c1C[C@@H](CNC(=O)c1ccc(C(F)(F)F)nc1)CC2 555551349 QPEOCKICIVCVLJ-LBPRGKRZSA-N 409.412 2.428 0 40 HEAB COCC(=O)N[C@H]1[C@H](c2cccs2)N(C(=O)c2ccccc2F)CC[C@@]1(C)O 604383343 XPBHJDJPOYZGSP-CMKODMSKSA-N 406.479 2.357 0 40 HEAB biogenic,in-vitro CC[C@H]1Oc2cc([C@@H](C)NC(=O)NCc3ccc(CC(N)=O)cc3)ccc2NC1=O 642684931 GRSLSLUZXPVBMT-FZKQIMNGSA-N 410.474 2.384 0 40 HEAB Cc1cc(N2C[C@H]3CN(S(=O)(=O)c4ccccc4Br)C[C@@H]3C2)ncn1 1889582767 IHYJPAPUZGBLAM-KBPBESRZSA-N 423.336 2.304 0 40 HEAB C[C@@]1(C(=O)OCC(=O)N(c2ccccc2)[C@@H]2C=CS(=O)(=O)C2)CC1(Cl)Cl 3438329 MEHGSOGRIOHWAK-CJNGLKHVSA-N 418.298 2.457 0 40 HEAB Cc1cc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3F)o2)no1 4354412 PXVQNDXMKYEAFI-UHFFFAOYSA-N 409.374 2.305 0 40 HEAB CNS(=O)(=O)c1cc(NC(=O)C[C@H]2Sc3ccccc3NC2=O)ccc1C 7979279 UIPKAKCXCPXNOQ-OAHLLOKOSA-N 405.501 2.345 0 40 HEAB CS(=O)(=O)c1cnc(N2CCCCC2)nc1C1CCN(C(=O)c2ccco2)CC1 12133376 DTVREDJFWUYNAI-UHFFFAOYSA-N 418.519 2.483 0 40 HEAB Cc1nc2cc([C@H]3CCCN3C(=O)Cn3ncc4ccccc4c3=O)nn2c(O)c1C 12154028 OOHATUANHWDEHS-GOSISDBHSA-N 418.457 2.125 0 40 HEAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)NCCCOC(C)C)CC2)c(C)c1 12599038 BDSNMECXSYZNLD-UHFFFAOYSA-N 411.568 2.443 0 40 HEAB Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 12772240 VTLOYPSCIKRWLO-UHFFFAOYSA-N 424.935 2.457 0 40 HEAB O=C(NCCSCc1ccco1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 12899728 LSWXMLUXGYYRCB-AWEZNQCLSA-N 402.472 2.453 0 40 HEAB CNC(=O)[C@H]1CN(C(=O)c2cccc(I)c2)c2ccccc2O1 14182353 BGFAFOFFTSFOPD-OAHLLOKOSA-N 422.222 2.445 0 40 HEAB CSCC[C@H](C(=O)Nc1ccc(-n2cnnn2)cc1)N1C(=O)c2ccccc2C1=O 15646544 PYYGNNNNOIWPPT-QGZVFWFLSA-N 422.470 2.019 0 40 HEAB COc1ccc(-c2noc(CNC(=O)CCCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)n2)cc1 15952052 YQDZWTSYVARKAZ-CALCHBBNSA-N 424.457 2.093 0 40 HEAB CCN(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1 16678345 CVXGPCIMJCSERT-UHFFFAOYSA-N 405.495 2.185 0 40 HEAB CCn1cc(S(=O)(=O)N2CCO[C@@H](c3nc(-c4cccs4)no3)C2)c(C)n1 19524669 KPDPPKFQEMAOGR-GFCCVEGCSA-N 409.493 2.085 0 40 HEAB O=C(Cn1cc(C(=O)NCc2ccc(F)cc2)ccc1=O)Nc1ccc2[nH]cnc2c1 19751335 DNOJGADJKFLFIF-UHFFFAOYSA-N 419.416 2.432 0 40 HEAB CCOC(=O)Cn1nnnc1[C@H](CC)N1CCN(c2nc3ccccc3s2)CC1 20098211 OCRRGBCYSOLXCU-HNNXBMFYSA-N 415.523 2.119 0 40 HEAB COc1ccc(-n2ccn(CC(=O)Nc3cc(C)cc(C)c3)c(=O)c2=O)cc1OC 20489045 QXRKTYKRWZENON-UHFFFAOYSA-N 409.442 2.272 0 40 HEAB COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCC(=O)OC)C12CCCCC2 20730963 VHGVBBQVCWVZIB-IBGZPJMESA-N 402.491 2.255 0 40 HEAB CN1CCN([C@@H](CNC(=O)C(=O)Nc2ccccc2Cl)c2ccsc2)CC1 22766388 UWGDEAZMGNKUQB-KRWDZBQOSA-N 406.939 2.445 0 40 HEAB CCOc1ccc(C(=O)NCC(=O)OCC(=O)N(C(C)C)C(C)C)cc1OCC 23536680 NDRNOCOMZJAQCG-UHFFFAOYSA-N 408.495 2.402 0 40 HEAB Cc1ccc(-c2nnn([C@@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)n2)cc1 23870609 ONNJJETUZKGOHI-NSHDSACASA-N 418.379 2.382 0 40 HEAB NC(=O)c1c(NC(=O)CN2CCN(c3ccccc3F)CC2)sc2c1CCC2 34878961 LNXRCAQCGZPLRE-UHFFFAOYSA-N 402.495 2.236 0 40 HEAB COc1ccc(-c2noc(-c3ccc(S(=O)(=O)N4CCOCC4)o3)n2)cc1OC 36356998 QFULONSOTGUKLI-UHFFFAOYSA-N 421.431 2.035 0 40 HEAB C[C@H](C(=O)NC1CCCCCC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 36398864 DRIKXNBDRDMIIJ-MRXNPFEDSA-N 411.543 2.360 0 40 HEAB CCCNC(=O)CC[C@H]1N=C(O)N(CC2(c3ccc(OC)cc3)CCOCC2)C1=O 36596847 SLJRZJNDWOCLJU-GOSISDBHSA-N 417.506 2.175 0 40 HEAB O=C(c1nnn(-c2ccccc2F)c1-c1cccnc1)N1CCC2(CC1)OCCO2 49003704 RSBYMLGXBJMHGU-UHFFFAOYSA-N 409.421 2.448 0 40 HEAB O=c1oc2ccccc2n1CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 52781582 BWAXCCLDWANHAM-UHFFFAOYSA-N 405.451 2.088 0 40 HEAB C[C@H](C(=O)N(C)CC(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1)n1cccn1 54363443 CCSXHRNVZOIYLH-MRXNPFEDSA-N 417.941 2.337 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2ccccc2N3)C1 72326794 CWFPNJBMHWDVCI-MKFDZEHOSA-N 412.534 2.444 0 40 HEAB COc1ccc(OCCc2cc([C@@H]3CCN(C(=O)Cn4nc(C)nc4C)C3)n[nH]2)cc1 72371624 NVNMGKGWNJMDJF-QGZVFWFLSA-N 424.505 2.264 0 40 HEAB Cn1nc(C(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2ccc(F)cc2)ccc1=O 72377170 SOUJDYPSHGPHNX-KRWDZBQOSA-N 408.437 2.326 0 40 HEAB COC(=O)C[C@H](NS(=O)(=O)c1cc(OC)c(OC)cc1Br)C1CC1 79061053 UDUVHTRVNARBJA-NSHDSACASA-N 422.297 2.086 0 40 HEAB CCN(CC)C(=O)c1ccc(NC(=O)CNc2ccc(Cl)nc2C(N)=O)cc1 95430541 QPOWPNNCBYGXBU-UHFFFAOYSA-N 403.870 2.367 0 40 HEAB COCc1ccc(CN2CCN([C@H]3CCCN(C4CCOCC4)C3=O)CC2)cc1 95999811 JNGAXXISNZDNHL-QFIPXVFZSA-N 401.551 2.121 0 40 HEAB CCN1CC[C@]2(CN(CCOC)CC23CCN(Cc2ccc(OC)cc2)CC3)C1=O 96036430 ROUGFZIXTBYORB-DEOSSOPVSA-N 415.578 2.478 0 40 HEAB CC(C)n1cnc2ccc(NC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)cc2c1=O 96115402 ZEZAYUPABFSRKP-SFHVURJKSA-N 419.441 2.057 0 40 HEAB biogenic CC(C)n1cnc2c1[C@@H](C(=O)NCc1ccncc1)N(C(=O)c1cccnc1)CC2 96147267 AKEYQYADWHFGKM-FQEVSTJZSA-N 404.474 2.310 0 40 HEAB COc1ccccc1CN1C(=O)N[C@@H](CC(=O)NCCn2ccc3ccccc32)C1=O 96223515 UFNLIKAQCKZRNO-SFHVURJKSA-N 420.469 2.277 0 40 HEAB Cc1ccc(CS(=O)(=O)N2CCCn3cnc(CN4CCCC4=O)c3C2)cc1 96259388 RYLBHUSEPOKLTN-UHFFFAOYSA-N 402.520 2.050 0 40 HEAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccccc2OC)S(C)(=O)=O)c1 225848925 STRZBNGBZRXYCR-AWEZNQCLSA-N 422.503 2.356 0 40 HEAB CCCc1nc2ccccc2n1CC(=O)N1CC[C@H](O)[C@@H](NC(=O)C(C)C)CC1 257338489 YXQMOYGBWYPQJO-HKUYNNGSSA-N 400.523 2.113 0 40 HEAB C[C@@H]1CCCN(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)C1 260899541 LYOBYWQBNPDLNC-MOPGFXCFSA-N 407.580 2.326 0 40 HEAB Cn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)NCCc1ccccc1 409151076 GEUNUVHACPKSJS-UHFFFAOYSA-N 409.515 2.196 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccncc2)C1 409388172 CJONPGOJPAZFTD-KRWDZBQOSA-N 403.504 2.116 0 40 HEAB Cc1cc(N2C[C@H](c3nc(-c4ccc(S(N)(=O)=O)cc4)no3)CC2=O)ccc1F 510701085 KMEYKTNODDADMW-CYBMUJFWSA-N 416.434 2.352 0 40 HEAB C[C@H](NC(=O)NCc1cccc([C@@]2(C)NC(=O)NC2=O)c1)c1cc2cnccc2o1 1678011195 ALIBJDKQYCZARG-LAJNKCICSA-N 407.430 2.443 0 40 HEAB CN1CCN2[C@H](C1)C(=O)N(CC1CC1)C21CCN(C(=O)c2ccc(Cl)cc2)CC1 1772595972 WQXWNESCVZJKDU-LJQANCHMSA-N 416.953 2.141 0 40 HEAB COc1ccccc1OCC(=O)N1C[C@H]2CN(c3nc(C)nc4c3CCC4)C[C@@H]2C1 1888899248 WXSQKNUMKSZYGR-IRXDYDNUSA-N 408.502 2.256 0 40 HEAB Cc1nc(C(=O)N2CC[C@]3(CCc4nnc(C(=O)NCC5CC5)n4CC3)C2)cs1 2055793287 LHBAAAOSPXLFJO-FQEVSTJZSA-N 414.535 2.052 0 40 HEAB O=C(CN1C(=O)COc2ccccc21)N(Cc1ccc2c(c1)OCO2)C[C@@H]1CCCO1 1361677 IPQLIOJSLPMIKU-KRWDZBQOSA-N 424.453 2.349 0 40 HEAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCc1ccccc1)c1ccccc12 1424523 PONOVHJSZCAELA-OAQYLSRUSA-N 408.483 2.431 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]21)Nc1ccccc1Cl 2787302 GWNWEJPOMYQWGR-CVEARBPZSA-N 401.785 2.411 0 40 HEAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OC 3503037 FBSWGWVTLZEMFN-FQEVSTJZSA-N 401.394 2.249 0 40 HEAB C[C@H](Sc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)C(N)=O 4525219 KFVNNQXKTQFEPW-LBPRGKRZSA-N 407.455 2.461 0 40 HEAB CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)C1 5060495 BOIRFGZRHOFHBL-ZDUSSCGKSA-N 401.850 2.456 0 40 HEAB CCCN(CC1CC1)C(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1CC 5083521 RUVWVAKYNISMGL-UHFFFAOYSA-N 410.565 2.444 0 40 HEAB COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 6237147 LSAPOVRKJIGMET-UHFFFAOYSA-N 418.515 2.170 0 40 HEAB Cc1csc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3)n2C)n1 6479691 IEEVAVGLDYJOEL-UHFFFAOYSA-N 402.505 2.492 0 40 HEAB COc1ccc(Br)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)O 7986226 FTHJHAUTKHTXBN-ZDUSSCGKSA-N 414.277 2.432 0 40 HEAB O=C([C@H]1CC(=O)N(c2cccc3ccccc23)C1)N1CCN(c2ncccn2)CC1 8231414 UTJCIFRPBDIWIQ-SFHVURJKSA-N 401.470 2.332 0 40 HEAB COc1ccc(C(=O)NC[C@H]2CCCO2)cc1S(=O)(=O)NCc1ccccc1 8476213 PWQNELALFYIZTL-QGZVFWFLSA-N 404.488 2.083 0 40 HEAB O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1c[nH]c2ccc(F)cc12 9184491 UQMNOVWSCYYCQJ-UHFFFAOYSA-N 408.433 2.449 0 40 HEAB Nc1c(C(=O)CSc2nnc(Nc3ccccc3)s2)c(=O)[nH]c(=O)n1C1CC1 9547190 WRCWXFISPCVJMD-UHFFFAOYSA-N 416.488 2.024 0 40 HEAB O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)C1 12901286 OLOLNZDHDFGCML-QRQLOZEOSA-N 411.502 2.429 0 40 HEAB CCCn1c(N)c(C(=O)COc2ccc(Cl)cc2Br)c(=O)[nH]c1=O 12909445 RPOAPHKQLIMCFI-UHFFFAOYSA-N 416.659 2.206 0 40 HEAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O 12920864 FHZGQGKWWCPQJZ-XMHCIUCPSA-N 424.432 2.357 0 40 HEAB O=C(NCc1ccccc1)C1CCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)CC1 13011219 DBXLEKXMOFPUEE-UHFFFAOYSA-N 421.419 2.422 0 40 HEAB C/C(=C/C(=O)Nc1ccc(SCC(=O)Nc2ccccc2C(N)=O)cc1)C(=O)O 13579243 MMIPRKHYBNJSNE-BENRWUELSA-N 413.455 2.486 0 40 HEAB CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)C1=O 13729984 WCTODYBAKXAREW-UHFFFAOYSA-N 412.464 2.329 0 40 HEAB CCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1 13800900 WPTWHPDRCBYLTJ-RGEXLXHISA-N 405.479 2.439 0 40 HEAB Cc1ccc([C@H](CN2CCOCC2)NS(=O)(=O)c2cccc3nsnc23)cc1 19079090 HIADXKFVHYDXTN-KRWDZBQOSA-N 418.544 2.352 0 40 HEAB O=C1CCC[C@]2(CN(C(=O)CN3CCCCCC3=O)C[C@H]2c2ccccc2F)N1 19368173 RCYRUHXCSVPTAS-HTAPYJJXSA-N 401.482 2.193 0 40 HEAB COc1ccc([C@H](CNC[C@@H](O)COc2ccc(C)cc2)N2CCOCC2)cc1 19369698 OXBVTFZPCZPEAI-OFNKIYASSA-N 400.519 2.406 0 40 HEAB COc1ccc(S(=O)(=O)N2CC[C@H](c3nc(-c4cccnc4)cc(=O)[nH]3)C2)cc1 19556975 QOLKOPGLFOAKRR-HNNXBMFYSA-N 412.471 2.019 0 40 HEAB COCc1nc2ccccc2n1CC(=O)N1CCC(CCN2CCOCC2)CC1 19656448 MLBAWHUSJNNAAC-UHFFFAOYSA-N 400.523 2.144 0 40 HEAB CNC(=O)c1[nH]c(C2CCN(C(=O)c3cnccn3)CC2)nc1-c1ccc(F)cc1 19697024 VFINYINBGJJSGS-UHFFFAOYSA-N 408.437 2.385 0 40 HEAB Cn1c(=O)c(C(=O)N[C@H](CCN2CCOCC2)c2ccccc2)nc2ccccc21 19715745 ZEZRHDSQJSTGJO-GOSISDBHSA-N 406.486 2.127 0 40 HEAB CCc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3nn(C)cc32)c1 21713960 AMQWVKUPUPTGBU-UHFFFAOYSA-N 417.469 2.146 0 40 HEAB CCc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)CC2=O)cc1 24745503 JHKPXCLXURDCOL-INIZCTEOSA-N 422.437 2.359 0 40 HEAB O=C(Nc1ccccc1)C1CCN(CCC(=O)N2CCN(c3ccccn3)CC2)CC1 32776752 HGORAGRXJBUDDI-UHFFFAOYSA-N 421.545 2.471 0 40 HEAB C[C@@H]1CN(Cc2ccc(CNC(=O)c3cnc4sccn4c3=O)cc2)C[C@@H](C)O1 32830656 RVNYSBFMEVJLKN-HUUCEWRRSA-N 412.515 2.295 0 40 HEAB O=S(=O)(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(F)c(F)c1 33047828 VBLNRFYSTWZZJK-SFHVURJKSA-N 400.422 2.456 0 40 HEAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)NC[C@H]2CCCO2)C1=O 36875969 CMEMUDVGBTUQEI-PIGZYNQJSA-N 400.262 2.056 0 40 HEAB O=C(Cc1csc(NC(=O)c2cnccn2)n1)NCCOc1ccc(F)cc1 38740138 HXXKZYGPDGLSBR-UHFFFAOYSA-N 401.423 2.062 0 40 HEAB COCc1nn2c(C)c(C(=O)N3CCN(C)CC3)cnc2c1-c1ccc(OC)cc1 38829767 XSWUMOPZMRYADS-UHFFFAOYSA-N 409.490 2.247 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCCOC(C)C)cc1C 39986264 YUHDEEMWPRJLNK-UHFFFAOYSA-N 400.541 2.336 0 40 HEAB Cc1cc(OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c2c3c(c(=O)oc2c1)CCCC3 40288315 BXLUSUCXQANSCW-CQSZACIVSA-N 419.499 2.005 0 40 HEAB COc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC[C@H](C)C3)[nH]c(=O)c21 40388882 YJBZJDFIHHFIGG-STQMWFEESA-N 411.462 2.079 0 40 HEAB COc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccc(F)cc4C)cnc32)c1 40478174 NHKQCDJMZLKLEV-UHFFFAOYSA-N 422.420 2.131 0 40 HEAB CCOC(=O)c1sc(NC(=O)C[C@@H]2NC(=O)c3ccccc3N=C2O)nc1C 44901852 ONPJYTKCIIFGQV-LBPRGKRZSA-N 402.432 2.357 0 40 HEAB COc1ccccc1NC(=O)[C@H]1CC(O)=Nc2c1c(=O)[nH]c(=O)n2CCC(C)C 49551150 OONUKKZMRXKWFR-LBPRGKRZSA-N 400.435 2.305 0 40 HEAB O=C(CCCc1c[nH]c2ccccc12)N[C@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 58312942 GZPQSGRWMKCKEM-VQTJNVASSA-N 403.548 2.258 0 40 HEAB CCN1CCN(c2ccccc2NC(=O)N2CCC(OCCN(C)C)CC2)CC1 72280931 WQTNMVSKYAIBOW-UHFFFAOYSA-N 403.571 2.403 0 40 HEAB COc1ccccc1-c1cc(C(=O)N2CCC(c3nn(C)c(=O)n3C3CC3)CC2)[nH]n1 77148793 USHDEPBMJLEMKS-UHFFFAOYSA-N 422.489 2.335 0 40 HEAB COc1ccc(CN2C(=O)N[C@@H](CC(=O)NCCc3c[nH]c4ccccc34)C2=O)cc1 96221810 IXWHPGXLFSFCGY-FQEVSTJZSA-N 420.469 2.346 0 40 HEAB biogenic COc1cccc2cc(C(=O)N3CCC(N4C(=O)CSC4=O)CC3)c(=O)oc12 206983456 XNXMXYHAUCNNHH-UHFFFAOYSA-N 402.428 2.102 0 40 HEAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n1-n1cnnc1 223216511 ZRGQKNZLGCLANF-UXHICEINSA-N 424.578 2.327 0 40 HEAB COc1cccc(-c2noc(CNS(=O)(=O)c3ccc(OC)c(OC)c3)n2)c1 223763535 FWJVGBVCOMFNBZ-UHFFFAOYSA-N 405.432 2.241 0 40 HEAB C[C@@H](CN1CCN(c2ccccc2)CC1)NC(=O)N[C@H]1CCN(c2ccccn2)C1 509708588 RXGNGRLYBCFECI-PMACEKPBSA-N 408.550 2.170 0 40 HEAB O=C(Nc1ccccc1F)N1CCN2C(=O)OC3(CCN(C(=O)C4CC4)CC3)[C@@H]2C1 1549160925 IIZXUGDYRSDYJM-KRWDZBQOSA-N 416.453 2.265 0 40 HEAB Cn1c(=O)c2c(nc(Sc3ncccn3)n2Cc2ccc(Cl)cc2)n(C)c1=O 812616 FSEHLXZZTWRHFA-UHFFFAOYSA-N 414.878 2.077 0 40 HEAB O=c1[nH]c(O)c([C@@H]2NCCc3c2[nH]c2ccccc32)c(=O)n1CCc1ccc(F)cc1 2130077 SQJFGFRYTXTCLK-FQEVSTJZSA-N 420.444 2.340 0 40 HEAB biogenic COc1ccccc1NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1ccc(C)c(C)c1 4438373 ALCJFAQHSPHHOL-HNNXBMFYSA-N 420.487 2.161 0 40 HEAB CCOC(=O)C1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1 5781682 GQKXMQKUTKZOBM-UHFFFAOYSA-N 418.515 2.262 0 40 HEAB O=C(Cn1cnc2ccc(Cl)cc2c1=O)N1CCN(C(=O)c2cccs2)CC1 7509589 DYABZWLRKYBLNB-UHFFFAOYSA-N 416.890 2.096 0 40 HEAB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(C3CCCCC3)C2)cc1 7940170 DZRRPERYXZRCPB-OAHLLOKOSA-N 402.447 2.136 0 40 HEAB COCCCNC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 8267459 CUTAMFSVAZOMDY-MRXNPFEDSA-N 406.504 2.258 0 40 HEAB CC(C)NC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CN(C)Cc2ccccc2)nn1 8299226 PYPXVEFUSIRPQE-NNWRFLSQSA-N 410.566 2.145 0 40 HEAB biogenic,in-vitro COc1ccc(-c2nn(CC(=O)NC[C@H]3CCCO3)c(=O)c3nc(C)sc23)cc1 8955401 YOMNOTGLOKROTL-OAHLLOKOSA-N 414.487 2.132 0 40 HEAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(Cc2nnc(-c3ccco3)o2)C1=O 9376880 BKCSUIQUGZEUOS-HXUWFJFHSA-N 410.386 2.458 0 40 HEAB Cc1cc(NC(=O)C2=C(OC(=O)C(C)C)c3ccccc3S(=O)(=O)N2C)no1 9418911 VSGSMMSBRPCKQU-UHFFFAOYSA-N 405.432 2.124 0 40 HEAB Cc1[nH]c2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2c1C 9421708 SGXXSPGOWCXKIO-UHFFFAOYSA-N 402.252 2.104 0 40 HEAB O=C(C1=CN2CCS(=O)(=O)N=C2C=C1)N1CCC[C@H]1c1nc2ccccc2s1 10219386 UOLCLCNGEPJFCB-HNNXBMFYSA-N 414.512 2.457 0 40 HEAB Cc1cc(C)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2Cl)n1 12231362 LBHGFMBUKSALDP-UHFFFAOYSA-N 416.844 2.077 0 40 HEAB CCOc1c(C)cnc2c1c(=O)n(CC(=O)Nc1ccc(C)c(Cl)c1)c(=O)n2C 15880431 PRPQWELNFJDEEK-UHFFFAOYSA-N 416.865 2.403 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)[C@H]1[C@@H]2C(=O)N(CCc3ccccc3)C[C@]23C=C[C@H]1O3 15905432 IVKMPXCBBGKRGU-UMCMBGNQSA-N 418.449 2.379 0 40 HEAB CS(=O)(=O)N1CCN(C(=S)Nc2ccc(Br)cc2Cl)CC1 17089383 ZRRIZAWOAFYMPF-UHFFFAOYSA-N 412.762 2.377 0 40 HEAB Nc1nc(COC(=O)CCN2C(=O)COc3ccccc32)nc(Nc2ccccc2)n1 17990201 BKMZABARDMHRKX-UHFFFAOYSA-N 420.429 2.056 0 40 HEAB O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)Nc1cccc2nsnc12 19078059 XGGOULAQCFTHEU-GOSISDBHSA-N 413.484 2.475 0 40 HEAB CCN1c2ncccc2C(=O)NC12CCN(C(=O)c1ccc3c(c1)OCCO3)CC2 19528305 WUSFQQGSGYTNHO-UHFFFAOYSA-N 408.458 2.055 0 40 HEAB Cc1ccc(NC(=O)[C@H]2CC(=O)N(C(C)(C)C)C2)cc1S(=O)(=O)N1CCCC1 19659835 ARCPYASNCZAUHH-HNNXBMFYSA-N 407.536 2.365 0 40 HEAB O=C(Cn1cc(C(=O)Nc2ccc3[nH]cnc3c2)ccc1=O)NCc1ccc(F)cc1 19750925 TVYKEQQBJCYKEX-UHFFFAOYSA-N 419.416 2.432 0 40 HEAB COCCNC(=O)c1cc([C@@H]2CN(C(=O)c3ccncc3)CCO2)nc2ccccc12 19753920 VMALTSQRMARIBC-NRFANRHFSA-N 420.469 2.220 0 40 HEAB CNCc1cc(N(C)C)nc([C@H]2CCCN2CC(=O)N2CCCc3ccccc32)n1 19760831 PKKZSGOSHFTXNM-HXUWFJFHSA-N 408.550 2.378 0 40 HEAB C[C@@H]1Cc2cc(C(=O)N3CCN(C)CC3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449674 XDMJOTNSBXNXHL-OAHLLOKOSA-N 417.506 2.353 0 40 HEAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(CC(=O)NC3CC3)CC2)o1 20952527 ONWPEXAQCNITHP-UHFFFAOYSA-N 422.489 2.096 0 40 HEAB Cn1cccc1[C@H](CNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CCOCC1 21154153 XOJQBLVNHVUSBN-KRWDZBQOSA-N 401.891 2.169 0 40 HEAB O=C(c1ccco1)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 21884352 YXDXYUCBTJHTJX-UHFFFAOYSA-N 407.455 2.373 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2cccs2)N2CCOCC2)c1 23107969 CTMFOXRYUQITBV-OAHLLOKOSA-N 412.533 2.117 0 40 HEAB O=C1COc2cc(S(=O)(=O)NCCc3ccccc3)c(Br)cc2N1 26744741 GHSONUVYIVRULV-UHFFFAOYSA-N 411.277 2.301 0 40 HEAB O=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)N1CCN(c2ccccc2F)CC1 29053053 YXYLPGUGHQJUME-OAHLLOKOSA-N 411.433 2.256 0 40 HEAB COc1ccc(C)cc1N1C[C@@H](C(=O)Nc2ccc(N3CCOCC3)cn2)CC1=O 30974069 DFKCIEKPBKNGCC-INIZCTEOSA-N 410.474 2.227 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)NC[C@@H](C)N1CCN(c2ccccc2)CC1 32440740 CCIWXYDFZNZXTI-OAHLLOKOSA-N 423.560 2.024 0 40 HEAB O=C(CN1CCN(S(=O)(=O)N2CCCCCC2)CC1)Nc1cccc(Cl)c1 36422086 ADOJOBWOCSXTBS-UHFFFAOYSA-N 414.959 2.017 0 40 HEAB COc1ccccc1N1C(=O)C[C@H](N2CCC(C(N)=O)(C3CCCCC3)CC2)C1=O 36618846 HJGPOFPDCLPVOW-SFHVURJKSA-N 413.518 2.475 0 40 HEAB CS(=O)(=O)c1ccc(S(=O)(=O)NC[C@H](c2ccccc2)N2CCCC2)cc1 48325455 VDSPYNONCIPGBR-LJQANCHMSA-N 408.545 2.206 0 40 HEAB O=c1c2cc(-c3cccs3)nn2cnn1Cc1nc(-c2ccc3c(c2)OCO3)no1 49004380 LQMGYRRDVLQOSD-UHFFFAOYSA-N 420.410 2.447 0 40 HEAB COc1cccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccccc4)nn3)CC2)c1 49405856 PGTCMEAUYRAAPE-UHFFFAOYSA-N 405.458 2.311 0 40 HEAB CCc1ccc([C@H](NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c(=O)c3c2)C(C)C)cc1 58647234 QQBKEJYZKDARKU-GOSISDBHSA-N 401.488 2.454 0 40 HEAB Cn1nc(C(C)(C)C)cc1C(=O)N1CCC2(CC1)C[C@](O)(c1nccs1)CO2 72335656 SSKPQLOKBNQWRU-HXUWFJFHSA-N 404.536 2.457 0 40 HEAB O=C(NCCn1nc(C2CC2)n(-c2ccccc2)c1=O)Nc1ccc2c(c1)OCO2 77198022 IIUMZZMIXJLGEU-UHFFFAOYSA-N 407.430 2.462 0 40 HEAB C[C@H]1CN(C[C@@H]2CCCN2S(=O)(=O)c2ccccc2Cn2ccnc2)C[C@@H](C)O1 95993349 DFENLKDBZHQQMH-NSHGMRRFSA-N 418.563 2.194 0 40 HEAB O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCc1cccnc1 96221307 SEJWRIHNVJIKGK-IBGZPJMESA-N 405.458 2.122 0 40 HEAB biogenic Cc1ccc(S(=O)(=O)N2CC[C@@]3(C[C@@H]3C(=O)NCc3ccncc3)C2)cc1F 96227543 NORDRWDAXKCVQH-YLJYHZDGSA-N 403.479 2.246 0 40 HEAB O=C(NCc1ccncc1)[C@@H]1C[C@@]2(CO1)CN(C(=O)c1cccnc1)c1ccccc12 96262942 PTYVJRUHUGMBKP-URXFXBBRSA-N 414.465 2.480 0 40 HEAB CS(=O)(=O)C1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)c1ccccc1Br 96375665 IRNSIQUDSVLHPD-FOSCPWQOSA-N 408.339 2.178 0 40 HEAB COC(=O)C(=O)[C@@H](C)C(=O)[C@@H](C)c1nc(NC(=O)Nc2ccc(Cl)cc2)n[nH]1 104247843 PJEVBQPAYMGUAF-DTWKUNHWSA-N 407.814 2.153 0 40 HEAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2CCOc3ccccc32)cc1 222656421 QAIVKLHEBISYLU-UHFFFAOYSA-N 404.488 2.425 0 40 HEAB Cc1ccc(OC[C@@H](C)NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)cc1C 225212391 PENSGMKEEOJCAY-CYBMUJFWSA-N 412.537 2.495 0 40 HEAB Cc1cc(Cl)ccc1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(C)(=O)=O 260899547 MANJXJRBGPHNBH-HNNXBMFYSA-N 424.906 2.371 0 40 HEAB CCC(CC)NC(=O)[C@@H]1CCc2nnc(C3CCN(C(=O)NC(C)C)CC3)n2C1 306130861 JRKBNFFZXQAIDX-MRXNPFEDSA-N 404.559 2.443 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(OC)cc2OC)cc1 408605134 MRRLQWQTKQKHBU-ZDUSSCGKSA-N 408.476 2.408 0 40 HEAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1ccccn1 409201438 MVMKMTLDKHAGGV-UHFFFAOYSA-N 410.503 2.225 0 40 HEAB COc1cc(OC)cc(C(=O)N2CCC3(CC2)CO[C@@H](CN2CCC[C@H]2CO)C3)c1 585105087 XRJHWGHORJUAQE-GHTZIAJQSA-N 418.534 2.172 0 40 HEAB COCCCn1c(C)cc(=O)c([C@H](CC(=O)OC)c2ccc(O)c(OC)c2)c1O 1547206079 XZMXSXQAFCKBTG-OAHLLOKOSA-N 405.447 2.308 0 40 HEAB Cn1cccc(C(=O)N2CCCn3ncc(C(=O)Nc4cccc(F)c4)c3C2)c1=O 1565556761 UGPBISWLBXZUOB-UHFFFAOYSA-N 409.421 2.019 0 40 HEAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(F)cc3)cc2C1=O 1941535 RSYDRACCMWTDCC-UHFFFAOYSA-N 414.389 2.254 0 40 HEAB CN(C)CCNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 2293225 XVSGXTUWMQYLOS-UHFFFAOYSA-N 413.551 2.323 0 40 HEAB COCCn1c(SCC(=O)NC(=O)NC2CCCCC2)nc2ccccc2c1=O 2623013 JJLCLDOELSJONO-UHFFFAOYSA-N 418.519 2.294 0 40 HEAB CC(=O)N[C@@H]1[C@H](O)[C@H]2O[C@@H](c3ccco3)OC[C@H]2O[C@@H]1Oc1ccccc1Cl 4275602 IOTAOIMWBQMEAL-SVMUCYCZSA-N 409.822 2.017 0 40 HEAB CCOC(=O)C1=C(COC(=O)Cc2coc3cc(O)ccc23)NC(=O)N[C@@H]1CC 5806430 SXUIJHWCVDSLEB-CQSZACIVSA-N 402.403 2.133 0 40 HEAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1ccc3c(c1)OCCO3)n2C 6652906 WTLKSYFPOCLMSV-UHFFFAOYSA-N 402.476 2.287 0 40 HEAB CCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2C)C1 8038292 OYHIFZUVBWHEGX-KRWDZBQOSA-N 423.469 2.233 0 40 HEAB Cc1noc(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 8389856 MUIQDJPRQIYVKF-UHFFFAOYSA-N 411.911 2.411 0 40 HEAB O=C(NC[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1cccc(Cl)c1 9806024 SRAHXYHYXXMFCC-INIZCTEOSA-N 421.906 2.248 0 40 HEAB CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cccs3)n2)cc1 9844803 SPBGPANXAJXMMS-UHFFFAOYSA-N 405.501 2.349 0 40 HEAB CC(=O)Oc1ccc(C(=O)COC(=O)CNC(=O)c2ccc(Br)o2)cc1 10000561 JBVBDKKLQCUNQB-UHFFFAOYSA-N 424.203 2.123 0 40 HEAB CC(C)(C)c1ccc(N(CC(=O)Nc2ccccc2C(N)=O)S(C)(=O)=O)cc1 10366836 FMFOPDUSVFCABY-UHFFFAOYSA-N 403.504 2.488 0 40 HEAB COCC(=O)Nc1cc(C)nn1-c1nc(O)c2cnn(-c3cccc(Cl)c3)c2n1 11695416 GYFTXUJEPARWLQ-UHFFFAOYSA-N 413.825 2.254 0 40 HEAB O=C(c1cncn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12558868 XKRGUEXSTRSDEZ-UHFFFAOYSA-N 414.462 2.158 0 40 HEAB CCN(CC(=O)NCc1cccs1)C(=O)CN(C)CCOc1ccc(OC)cc1 13020276 CTRHRDDDMGFGGP-UHFFFAOYSA-N 419.547 2.232 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2cc(C3CC3)nn2-c2ccccc2)NC(=O)N[C@@H]1C 13163890 NESZIQGCVDJOGN-CYBMUJFWSA-N 424.457 2.425 0 40 HEAB COc1ccc(NC(=O)[C@H]2C[C@H]([C@H](C)O)N[C@]23C(=O)Nc2c(C)cc(C)cc23)cc1 13592113 HJLVOEMTJPHODK-HXHYMRLSSA-N 409.486 2.457 0 40 HEAB CC[C@@]1(c2ccccc2)NC(=O)N(CN2CCN(C(=O)OC(C)(C)C)CC2)C1=O 14197177 FLYAZUQHCGONHY-NRFANRHFSA-N 402.495 2.354 0 40 HEAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(N4CCN(C)CC4)nc3)CC2=O)c1C 14519958 IRVKCEOIERFHIY-SFHVURJKSA-N 407.518 2.442 0 40 HEAB O=C(CCc1ccccc1)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)C2CC2)C3)C1 19370647 XEQUJWHNNVIWED-SFHVURJKSA-N 420.513 2.013 0 40 HEAB Cc1ccccc1N1C[C@H](C(=O)NCCS(=O)(=O)c2ccc(F)cc2)CC1=O 19661671 MCKPATWRUYFQNL-OAHLLOKOSA-N 404.463 2.077 0 40 HEAB CCN([C@@H]1CCO[C@H](c2ccc(C(=O)N(C)C)cc2)C1)S(=O)(=O)c1cn(C)cn1 19712704 RGCKXOIWJRQJDW-MSOLQXFVSA-N 420.535 2.053 0 40 HEAB Cn1c(=O)c2nc(Br)n(Cc3ccc(F)cc3Cl)c2n(C)c1=O 21996256 XVWAYAOCFWIQBT-UHFFFAOYSA-N 401.623 2.037 0 40 HEAB COCCn1nnnc1[C@H](c1ccccn1)N1CCN(c2cc(C)ccc2C)CC1 26438955 UQHRYWRCUSWWEN-NRFANRHFSA-N 407.522 2.243 0 40 HEAB CCN(CC(=O)NC)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 40118812 UFZUDVPLADQUOY-UHFFFAOYSA-N 415.943 2.113 0 40 HEAB COc1cccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(Cl)c3)c2=O)c1 40478041 JRADOORSBMRWOL-UHFFFAOYSA-N 424.848 2.337 0 40 HEAB COC(=O)c1ccc(C)c(S(=O)(=O)NCc2cc(OC)c(OC)c(OC)c2)c1 46569028 WGYOWDIVNNUEQE-UHFFFAOYSA-N 409.460 2.286 0 40 HEAB O=C(Nc1cccc(N2CCS(=O)(=O)CC2)c1)c1cncc(Br)c1 58062895 DSFYNGSKCLXMHR-UHFFFAOYSA-N 410.293 2.331 0 40 HEAB C[C@H](NC(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)Nc1ccc2c(c1)OCO2 61720883 DMVXYOJIGMVVLU-AWEZNQCLSA-N 414.437 2.413 0 40 HEAB O=C1N[C@]2(COC3(CCN(C(=O)c4cnccn4)CC3)C2)Nc2ccc(Cl)cc21 72325480 APYZSIHVSKZGAJ-HXUWFJFHSA-N 413.865 2.077 0 40 HEAB CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccc(OC)c(OC)c1 84792579 HIQAPKLZEPLYPJ-HNNXBMFYSA-N 422.478 2.328 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cn1 95455465 RAEGTFNQAARSQM-INIZCTEOSA-N 404.444 2.165 0 40 HEAB COc1ccc(Cc2n[nH]c(NC(=O)CCn3cnc4ccccc4c3=O)n2)cc1 95478849 UEIKZHNWPDWKJO-UHFFFAOYSA-N 404.430 2.143 0 40 HEAB C[C@@H](CS(C)(=O)=O)N(C)Cc1csc(-c2ccc(S(C)(=O)=O)cc2)n1 95958413 NWWFGPMYLSSJTH-LBPRGKRZSA-N 402.563 2.079 0 40 HEAB CS(=O)(=O)n1c(C(=O)N2CCOCC2)cc2c1c1ccccc1n2CC1CC1 96264216 VCOZIJOQVQGHPO-UHFFFAOYSA-N 401.488 2.286 0 40 HEAB COC(=O)[C@H](C)NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O 96937314 JKTYGYSSQFVLFR-VKUYVZBCSA-N 405.447 2.326 0 40 HEAB biogenic C/C(=C\C(=O)NS(=O)(=O)c1cccc(-n2cnnn2)c1)c1cccc(Cl)c1 98056328 KDWIBKKNIVUUJS-XYOKQWHBSA-N 403.851 2.224 0 40 HEAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(F)c(F)c3F)cc2)CC1 170584528 SCKDVYSPQMESRF-UHFFFAOYSA-N 413.421 2.292 0 40 HEAB CSc1ccc(S(=O)(=O)N(C)CC(=O)N2CC(=O)Nc3ccccc32)cc1 225178155 YDRYXNHMMZAPKG-UHFFFAOYSA-N 405.501 2.014 0 40 HEAB Cc1ccc(CNC(=S)Nc2nc(N3CCCC3)cc(N3CCOCC3)n2)o1 225914411 YRFZDWQQVPKPHH-UHFFFAOYSA-N 402.524 2.301 0 40 HEAB CCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 231643986 LCLNPVOICLGHEA-FZONSQQESA-N 410.445 2.246 0 40 HEAB O=C(Nc1ccccc1C(F)(F)F)N1CCCN(S(=O)(=O)c2c[nH]cn2)CC1 238828504 FIIYPXCNUZBEQO-UHFFFAOYSA-N 417.413 2.357 0 40 HEAB Cc1cc(C)nc(O[C@@H]2CCN(C(=O)c3ccccc3S(=O)(=O)C(F)F)C2)n1 253471817 FVBMPOXGJWKKCW-CYBMUJFWSA-N 411.430 2.383 0 40 HEAB NC(=O)[C@@H]1CN(Cc2ccccc2)CCN1CC(=O)Nc1cccc2c1CCCC2 257344409 ZXBVGGADNBFQHN-QFIPXVFZSA-N 406.530 2.176 0 40 HEAB COCCn1cnc2c1C1(CCN(C(=O)c3ccnn3C)CC1)Oc1ccccc1-2 306129451 IDRJZMXTKJYCLI-UHFFFAOYSA-N 407.474 2.454 0 40 HEAB C[C@@H](C(=O)OCC(=O)Nc1cccc(Cl)c1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408651532 BGGKAUWHUWNTCU-UKTVDESPSA-N 402.834 2.017 0 40 HEAB COC1(C)CCN(C(=O)[C@H]2C[C@@]3(CO2)CN(Cc2sc(C)nc2C)CCO3)CC1 585102182 KMFXHUNYGWEOJT-UTKZUKDTSA-N 423.579 2.147 0 40 HEAB Clc1cnc(N2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)nc1 1775972791 WBZXGQUSPDQOGZ-UHFFFAOYSA-N 407.869 2.346 0 40 HEAB CC(C)(C)c1ccc(N2C[C@@H]3CN([C@H]4CCN(CC(F)(F)F)C4=O)C[C@@H]3C2)nn1 1888853528 UQGXFPKIAYRPTO-ZNMIVQPWSA-N 411.472 2.305 0 40 HEAB O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1cccc(C(F)(F)F)c1 1941511 JUVBWBRTTMQQAO-UHFFFAOYSA-N 406.316 2.483 0 40 HEAB C[C@H](OC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)Nc1ccc2c(c1)OCCO2 3409680 NDXSISITAHRCOT-LBPRGKRZSA-N 405.428 2.045 0 40 HEAB CCCCNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 4160525 RVFHHKNDIHGBPN-UHFFFAOYSA-N 418.563 2.338 0 40 HEAB COCCCn1c(C)cn2c3c(=O)n(Cc4cccc(Cl)c4)c(=O)n(C)c3nc12 4251086 LCGGLXGGXSMNAY-UHFFFAOYSA-N 415.881 2.196 0 40 HEAB CC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3ccc(F)cc3)c(=O)n12 4694728 LOSWCVOYUDMQDU-VFTFPEKJSA-N 408.454 2.414 0 40 HEAB Cn1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 4863301 KGBBHJWWWWKMBO-UHFFFAOYSA-N 409.537 2.111 0 40 HEAB CCN(CC)CCCNC(=O)C(=O)Nc1c2c(nn1-c1ccccc1)CSC2 4941604 BJMGNSAGAVKMLJ-UHFFFAOYSA-N 401.536 2.406 0 40 HEAB CCN(CC)CCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2 4941711 NGCOMVDTCQUWBB-UHFFFAOYSA-N 405.499 2.155 0 40 HEAB O=C(NCc1ccccc1Cl)C(=O)Nc1cccc(N2CCCS2(=O)=O)c1 5339713 LHQWKBILABYCFJ-UHFFFAOYSA-N 407.879 2.135 0 40 HEAB Cc1nn(-c2ccccc2)nc1C(=O)O[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21 7300237 BUPCPEQQFIDPBJ-AWEZNQCLSA-N 405.414 2.106 0 40 HEAB O=C([C@@H]1CC(=O)N(c2cccc3ccccc23)C1)N1CCN(c2ncccn2)CC1 8231412 UTJCIFRPBDIWIQ-GOSISDBHSA-N 401.470 2.332 0 40 HEAB O=C(CSc1nnnn1-c1cccc(F)c1)Nc1ccccc1C(=O)NC1CC1 8275043 FKMGWOVKBKNGGX-UHFFFAOYSA-N 412.450 2.424 0 40 HEAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](NC(C)=O)C(C)C)CC2)cc1 8389680 IDTZVZHXVJOVKL-OXJNMPFZSA-N 423.579 2.194 0 40 HEAB Cc1cccc(CNS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)c1 11904714 IKQAOAYCDCXLAB-UHFFFAOYSA-N 422.528 2.157 0 40 HEAB COc1ccc([C@@H](NC(=O)Cn2c(C)nc3ccccc3c2=O)c2nccn2C)cc1 12535567 IQUSAPVDQAUJEP-OAQYLSRUSA-N 417.469 2.353 0 40 HEAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3ccc(F)cc3)c2)CC1 12871810 MILQPUJMIKBWQL-UHFFFAOYSA-N 420.462 2.036 0 40 HEAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 12976259 QHVXVRKOPYWVRA-KBPBESRZSA-N 419.428 2.093 0 40 HEAB COCCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nc(O)cc1=O 13131288 YFUFKSWZBIFWSR-UHFFFAOYSA-N 413.883 2.297 0 40 HEAB Cc1ccc(CNC(=O)CNC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 13235214 BRLADWRKEFROCA-IBGZPJMESA-N 408.458 2.088 0 40 HEAB COCCCN([C@@H](C)c1ccccn1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2 19459540 OXQACJHBTLJGPZ-AWEZNQCLSA-N 405.476 2.201 0 40 HEAB CCNC(=O)[C@]1(Cc2cc(-c3ccccc3)no2)CCCN(S(=O)(=O)CC)C1 19528763 TVJSDHBOKBKYTL-FQEVSTJZSA-N 405.520 2.452 0 40 HEAB CNc1nc([C@@H]2CCCN(C)C2)nc2c1CCN(S(=O)(=O)c1ccc(F)cc1)C2 19708716 FMAMXNFFTAOXJI-CQSZACIVSA-N 419.526 2.214 0 40 HEAB COC(=O)c1cc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)ccc1Cl 20492688 HMEIZSGYLMAYPT-INIZCTEOSA-N 424.862 2.292 0 40 HEAB O=C(c1cc(I)ccc1O)N1CCN(c2nccs2)CC1 21472477 HGUNACWPZKQBOA-UHFFFAOYSA-N 415.256 2.416 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)Cc2cc(-c3ccccc3F)on2)cc1 23127223 KPDRJIRWWFQWCH-UHFFFAOYSA-N 403.435 2.030 0 40 HEAB CC(=O)CCc1ccc(OC[C@H](O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)cc1 23389461 VMWVKTKUYYAMTH-GOSISDBHSA-N 409.486 2.316 0 40 HEAB CCOc1ccc(C(=O)Cn2cccc3c(=O)n(Cc4ccccn4)c(=O)nc2-3)cc1 32616245 BAYBFEKYENSOCS-UHFFFAOYSA-N 416.437 2.235 0 40 HEAB CCOC(=O)/C=C/c1ccc(NC(=O)c2cnc3c(c2)c(=O)[nH]c(=O)n3C2CC2)cc1 32908418 VSFLHXWGDZXVTE-BJMVGYQFSA-N 420.425 2.248 0 40 HEAB COC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccc(F)cc2)nc1C 35315196 UBTGTQMJCOIGJE-UHFFFAOYSA-N 408.440 2.084 0 40 HEAB Cc1cccc(C2=NC3(CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)NC2=O)c1 35445296 ZTWXEVUWAVRABI-UHFFFAOYSA-N 419.453 2.373 0 40 HEAB CCCS(=O)(=O)N1CCCC[C@@H]1C(=O)NCC(=O)Nc1c(C)cc(C)cc1C 40150842 FZWITGODQBSVRL-QGZVFWFLSA-N 409.552 2.261 0 40 HEAB COc1ccc(OC)c([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)c1 40266702 FITWUFWACZRWJC-AWEZNQCLSA-N 405.418 2.110 0 40 HEAB CCOC(=O)C1CCN(C(=O)c2cn(Cc3ccccc3)cc3c(=O)[nH]nc2-3)CC1 42380725 OFVUXMHISDRJRQ-UHFFFAOYSA-N 408.458 2.140 0 40 HEAB CC(C)c1noc([C@@H](C)S(=O)(=O)Cc2ccc(S(=O)(=O)N3CCCC3)o2)n1 48708076 UFMBJAYLEMLTTR-GFCCVEGCSA-N 417.509 2.247 0 40 HEAB CNC(=O)c1nsc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1N 62006761 OKLKNELGKKRFKY-UHFFFAOYSA-N 413.425 2.066 0 40 HEAB CCN1C(=O)[C@H]2CN(C(C)=O)C[C@H]2C12CCN(C(=O)c1cn(C)c3ccccc13)CC2 96143651 RQFVSHSAAVCRJK-VQTJNVASSA-N 422.529 2.110 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)cc1C 195528896 PQCFSLPKFSQNIU-WMEZAQDKSA-N 424.563 2.454 0 40 HEAB COc1cc(=O)n(-c2ccccc2)cc1C(=O)N1CC[C@H](Oc2cc(C)oc(=O)c2)C1 218928258 NQTAJBNPWFDYKS-KRWDZBQOSA-N 422.437 2.401 0 40 HEAB COc1ccc(S(=O)(=O)NCCOc2cccc(C)c2)cc1N1CCCC1=O 224377083 FPSPCLXICTXOTA-UHFFFAOYSA-N 404.488 2.488 0 40 HEAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225205668 QQIBAVBLBJJTKF-INIZCTEOSA-N 407.470 2.226 0 40 HEAB CC[C@@H]1N(C(=O)Cn2ccccc2=O)CCC[C@]12CCC(=O)N2Cc1ccncc1 585105054 ZWXLQMLAVFWZKR-CVDCTZTESA-N 408.502 2.206 0 40 HEAB Cc1nccc(C[C@@H]2[C@@H](CO)[C@H](O)C[C@H]2NCc2ccc(OC(F)(F)F)cc2)n1 604382402 QSIWCJIRIGKOMB-NCXUSEDFSA-N 411.424 2.374 0 40 HEAB biogenic,in-vitro Cn1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc2c(=O)n3ccccc3nc21 2916991 MCVVRAWIOJXQES-UHFFFAOYSA-N 405.433 2.288 0 40 HEAB COc1ccc(CCNC(=O)[C@@H]2CCCN(c3c4c(nc5ncnn35)CCC4)C2)cc1 4898193 PNCSKCCHYBOKBZ-QGZVFWFLSA-N 420.517 2.197 0 40 HEAB CCOc1ccc(OCC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1 5077930 CGJWUVOVQWWOAY-UHFFFAOYSA-N 407.492 2.483 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NCC(=O)N[C@H]2CCCc3ccccc32)c1 6547290 VDAQIGBXKFSFNB-KRWDZBQOSA-N 404.488 2.176 0 40 HEAB O=C(Cn1c2c(sc1=O)[C@@H]1c3ccccc3OC[C@@H]1CS2)N1CCOCC1 6606381 MIGVWRFAGYLWKE-WBMJQRKESA-N 404.513 2.015 0 40 HEAB Cc1ccc(-n2c(S[C@@H](C(=O)NC(N)=O)C(C)C)nnc2N2CCCC2)cc1 7256838 MJGACRGWUWRLDV-OAHLLOKOSA-N 402.524 2.488 0 40 HEAB Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)NCCc1c[nH]c2ccccc12 7401128 UAZUGLMZTICZNY-UHFFFAOYSA-N 414.483 2.396 0 40 HEAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)N1CCNC1=O 7833742 HUDXOGTZGBQAHR-IUODEOHRSA-N 419.482 2.296 0 40 HEAB COCCCN1C(=O)c2ccc(C(=O)NCc3ccc(OC)c(OC)c3)cc2C1=O 8134093 OSNFATODPMWMGP-UHFFFAOYSA-N 412.442 2.266 0 40 HEAB Cc1nn(S(=O)(=O)c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCC(C)CC1 8611265 DJACZEINTYNXRZ-UHFFFAOYSA-N 415.512 2.297 0 40 HEAB COc1ccc(O)c(C(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 9217749 OWTGLBCOFRIPFR-UHFFFAOYSA-N 404.488 2.246 0 40 HEAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)c1c[nH]c(C(=O)N2CCCC2)c1 9314792 HPIMMDMBZCGBTH-HSZRJFAPSA-N 420.469 2.217 0 40 HEAB CCOC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 9423765 ICMXUVBGJQXXTL-QWHCGFSZSA-N 422.450 2.343 0 40 HEAB CCOC(=O)C1=C(COC(=O)Cc2c(C)noc2C)NC(=O)N[C@H]1c1ccccc1 10031478 WCISMZIQOGAIIF-IBGZPJMESA-N 413.430 2.248 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2F)n2nnnc2N1 10232175 VRZKCCIAWOHKGY-INIZCTEOSA-N 424.348 2.045 0 40 HEAB C[C@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(=O)N1CCCC1 11411143 CQGSZHRDLSRCRW-AWEZNQCLSA-N 412.483 2.168 0 40 HEAB CC(C)c1cc(C(=O)NCCc2nc3ccccc3[nH]2)nn1[C@H]1CCS(=O)(=O)C1 11906194 YNWGBZITWYSCNI-AWEZNQCLSA-N 415.519 2.215 0 40 HEAB COc1ccc(CC(=O)N2CCc3c(O)nc(-c4cnc(C)cn4)nc3C2)cc1OC 12258341 CGCZZFHYJLWROD-UHFFFAOYSA-N 421.457 2.092 0 40 HEAB CCc1[nH]c(C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c(C)c1C(=O)OC 12599523 KIPSIIWFFZMWHQ-GFCCVEGCSA-N 416.430 2.263 0 40 HEAB O=C(NCc1ccco1)[C@@H]1[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@]23C=C[C@H]1O3 12892353 PJMCVSPUJCDYCE-OOICKAIWSA-N 417.465 2.402 0 40 HEAB biogenic COc1cc(NC(=O)COc2ccccc2C(=O)N2CCOCC2)cc(OC)c1 12924697 IQNVFAHPJBMKFV-UHFFFAOYSA-N 400.431 2.194 0 40 HEAB CNC(=O)c1ccc(CN(C(=O)CCN2C(=O)COc3ccccc32)C2CC2)cc1 12931837 GTLYFQDHYICQFC-UHFFFAOYSA-N 407.470 2.353 0 40 HEAB Cc1nnc(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)n1C1CCCCC1 14018276 FJRAYUJHXVZVFS-UHFFFAOYSA-N 419.551 2.372 0 40 HEAB O=C1CCCC[C@@H]1Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1 14198272 MOVRTZMWEANEGM-INIZCTEOSA-N 423.516 2.361 0 40 HEAB Cn1c(=O)c(NC(=O)CN2CCOCC2)c2c3c(cccc31)C(=O)c1ccccc1-2 15106427 HFKZPCJQYFXOIQ-UHFFFAOYSA-N 403.438 2.021 0 40 HEAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CCS(=O)(=O)Oc2ccccc2)C1=O 15234865 IKGNJCFGBCTPMX-LJQANCHMSA-N 406.435 2.392 0 40 HEAB C[C@@H](Oc1cccc(F)c1)C(=O)NC1CCN(c2ncc3c(n2)CCOC3)CC1 19079970 VXJMUSJVEUCBHA-CQSZACIVSA-N 400.454 2.241 0 40 HEAB COc1cc2ncn(CC3(O)CCN(Cc4cccc(C)n4)CC3)c(=O)c2cc1OC 19236161 CHCPAELHBCQIFF-UHFFFAOYSA-N 424.501 2.144 0 40 HEAB CC(C)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 20517986 BBJAVEZXMFGKFY-KGYLXKDPSA-N 407.445 2.402 0 40 HEAB CCOc1c(Cl)cc(C(=O)NN2C(=O)N[C@](C)(c3ccco3)C2=O)cc1OC 21552904 KPEOJGDMMHPQFA-GOSISDBHSA-N 407.810 2.452 0 40 HEAB CCn1nnnc1NCc1ccc(OCc2nnnn2-c2ccc(C)cc2)c(OC)c1 22111412 PYUIKIBJOQOLLH-UHFFFAOYSA-N 421.465 2.177 0 40 HEAB Cn1cc(C(=O)N2CCOCC2)cc(NC(=O)c2cc(Cl)ccc2Cl)c1=O 23109229 JBCFYSGYXCJNKO-UHFFFAOYSA-N 410.257 2.417 0 40 HEAB CCN1C[C@H](CN(C)Cc2nnc3n(C)c(=O)c4ccccc4n23)Oc2ccccc21 24990042 PJRYZSAKSWMYRT-INIZCTEOSA-N 418.501 2.301 0 40 HEAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(Cc2cc(=O)n3cccc(C)c3n2)C1=O 31749002 AQEMOCCCDXSLMS-QFIPXVFZSA-N 406.442 2.369 0 40 HEAB Cc1ccc(C(=O)Cn2cccc3c(=O)n(Cc4ccccn4)c(=O)nc2-3)c(C)c1 32615402 MJDGOQCATXBIBL-UHFFFAOYSA-N 400.438 2.453 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)NCC(=O)OCc2ccc(-n3cccn3)cc2)cc1 40012025 JSMQRZNEGZAGMO-UHFFFAOYSA-N 413.455 2.097 0 40 HEAB Cc1nn(C)c(C)c1CC(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 40024342 BTTIPSLUHVTKNE-UHFFFAOYSA-N 402.476 2.290 0 40 HEAB COC(=O)N(C)CC(=O)NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 40120946 ZALUUIITYXPWHM-UHFFFAOYSA-N 416.444 2.032 0 40 HEAB CC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccccc3C)c2=O)cc1 40477217 AJKPEDKTPRYNPW-UHFFFAOYSA-N 416.441 2.186 0 40 HEAB CC(C)c1ccc(NC(=O)C(=O)NCCS(=O)(=O)N2CCc3ccccc32)cc1 42029037 SRVZRYYOGWJLOT-UHFFFAOYSA-N 415.515 2.257 0 40 HEAB O=C(CN1CCN(C(=O)c2cccc(N3CCCC3=O)c2)CC1)Nc1cccc(F)c1 58171262 DTGBVPXVGLSWNA-UHFFFAOYSA-N 424.476 2.349 0 40 HEAB CCOC(=O)N1CCN(C(=O)CN2CCC(COCc3ccccc3)CC2)CC1 70655717 JAKPJUDMGIQEDS-UHFFFAOYSA-N 403.523 2.216 0 40 HEAB COCC(=O)N1CCCCC[C@H]1C1CCN(Cc2nnnn2-c2ccccc2)CC1 71890532 LTXRTLMOXFTYKZ-FQEVSTJZSA-N 412.538 2.292 0 40 HEAB CCCCCC(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3nccn3C)[C@@H]2CO)cc1 72321485 TWQGBQOPNGODPP-XMSQKQJNSA-N 414.506 2.400 0 40 HEAB biogenic,in-vitro Cc1nn(C)c(C)c1NC(=O)CN1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2 72327551 BFAKARZQIWLESE-JOCHJYFZSA-N 410.474 2.392 0 40 HEAB CC(C)C(=O)N1CCC(c2nc([C@H]3CCCN(C(=O)[C@@H]4C[C@H]4C)C3)cc(=O)[nH]2)CC1 72399223 QBSCHBALMCVDRS-BPQIPLTHSA-N 414.550 2.494 0 40 HEAB Cc1nc2c3ccc(Br)cc3nn2c(C)c1CCC(=O)Nc1nnn[nH]1 95473638 BIXVKRVZRKYNHW-UHFFFAOYSA-N 415.255 2.346 0 40 HEAB COC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(C)cc3)c(=O)n12 100870379 RZFNMCMSRNUQJA-RFTLFXFESA-N 420.490 2.167 0 40 HEAB COC(=O)C(=O)[C@H](C)C(=O)[C@@H](C)c1nc(NC(=O)Nc2ccc(Cl)cc2)n[nH]1 104247836 PJEVBQPAYMGUAF-RKDXNWHRSA-N 407.814 2.153 0 40 HEAB O=C(NC[C@H]1CCCO1)[C@H]1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1 169300469 YDUCVENTETXRGN-DZGCQCFKSA-N 420.453 2.401 0 40 HEAB CC[C@H](NS(=O)(=O)c1cccc(C(=O)OC)c1)c1ccc(S(C)(=O)=O)cc1 223128617 ZFJIQQUINBBTOW-KRWDZBQOSA-N 411.501 2.306 0 40 HEAB Cc1cccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1C 223921445 FAAPHTJTIHOAMV-UHFFFAOYSA-N 405.520 2.111 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCOc1ccc(F)cc1 225191227 UCVHBKMFURRVIY-UHFFFAOYSA-N 424.494 2.212 0 40 HEAB Cc1ccn(CCC(=O)N2CCO[C@H](c3cccc(-c4ccc(C(N)=O)cc4)n3)C2)n1 257274173 NJWHEAKLLAMQPN-NRFANRHFSA-N 419.485 2.343 0 40 HEAB Cc1ccc(N2C[C@H]3CCn4c(C(=O)NCc5ccc(F)cc5)nnc4[C@H]3C2)nn1 306125131 CHVSOACWQXFDCC-WBVHZDCISA-N 407.453 2.069 0 40 HEAB COC[C@H](C)NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 408622597 PLQJQLPUVPVDDI-INIZCTEOSA-N 408.495 2.476 0 40 HEAB COc1c2c(c(CNC(=O)c3cccc(NC(C)=O)c3)c3c1OCO3)CCN(C)C2 524729275 MAOWGPISUCGACV-UHFFFAOYSA-N 411.458 2.300 0 40 HEAB biogenic Cc1ccc(C(=O)O)cc1S(=O)(=O)N(Cc1ccccc1)[C@@H]1C=CS(=O)(=O)C1 575425749 IIIBXLPCCKZFAD-QGZVFWFLSA-N 421.496 2.195 0 40 HEAB O=C(CCNS(=O)(=O)c1ccccc1F)NCc1nccnc1-c1cccs1 575619902 HNQJYIKHOGYMLN-UHFFFAOYSA-N 420.491 2.329 0 40 HEAB O=C1C[C@@H](Nc2cccc(Cn3cccnc3=O)c2)C(=O)N1CCc1ccccc1 614567142 LYXYEPFQNPBARX-HXUWFJFHSA-N 402.454 2.074 0 40 HEAB Cc1cc(=O)oc2cc(OCC(=O)OCCN3C(=O)c4ccccc4C3=O)ccc12 2658800 SMIBJCFZBJXJPG-UHFFFAOYSA-N 407.378 2.320 0 40 HEAB CC(C)C[C@H](NC(=O)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O 4017024 TZGQBIROOYDXCQ-DLBZAZTESA-N 407.511 2.113 0 40 HEAB O=C(COc1ccc2c(=O)c(-c3ccccc3)coc2c1)N[C@@H]1CCS(=O)(=O)C1 5346511 YOZMCJNHICAXIJ-OAHLLOKOSA-N 413.451 2.142 0 40 HEAB biogenic COc1ccc(CCNC(=O)Cn2nc(-c3ccc(OC)c(OC)c3)ccc2=O)cc1 5388755 FRYCXODIENLGGD-UHFFFAOYSA-N 423.469 2.295 0 40 HEAB COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](O)[C@@H]1OC 5733900 MDJQWFFIUHUJSB-UQVJXISSSA-N 414.502 2.281 0 40 HEAB in-vitro Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NCCc2ccc(F)cc2)cc1 7990144 ILWAAKNFZIOSEI-UHFFFAOYSA-N 407.463 2.200 0 40 HEAB C[C@@H](NC(=O)c1ccccc1Cl)C(=O)NCc1ccccc1S(=O)(=O)N(C)C 9898697 RBZCDZUVYWGXGX-CYBMUJFWSA-N 423.922 2.025 0 40 HEAB Cc1csc(NC(=O)CSc2nc(=O)n(C[C@@H]3CCCO3)c3c2CCC3)n1 10255342 DZVCQEBLDOIZAN-LBPRGKRZSA-N 406.533 2.407 0 40 HEAB O=C(C[C@@H]1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)NCc1cccnc1 11613350 JBGSDTOFISCJBX-MRXNPFEDSA-N 418.482 2.331 0 40 HEAB CCc1cc(O)n2nc([C@H]3CCCN3C(=O)Cc3n[nH]c(=O)c4ccccc34)cc2n1 12154092 ZNXWDQLTOZOOJT-GOSISDBHSA-N 418.457 2.140 0 40 HEAB Cc1c(Cl)cccc1NC(=O)C1=CC(c2cnn(C)c2C)=NS(=O)(=O)N1C 12155078 NCEZWFQHBXNQPI-UHFFFAOYSA-N 407.883 2.192 0 40 HEAB Cn1c(=O)c2c(nc(N3CCCCC3)n2Cc2c(F)cccc2Cl)n(C)c1=O 12563024 DSYYPBLZMXCPQA-UHFFFAOYSA-N 405.861 2.265 0 40 HEAB CCOC(=O)C1=C(C)N([C@H]2CCS(=O)(=O)C2)C(=O)N[C@@H]1c1ccc(Cl)cc1 12818141 XSCCJKLEWQSJNZ-GOEBONIOSA-N 412.895 2.431 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H]2CCCc3ccccc32)CC1 13019722 WYAATWQXBFZNEB-GOSISDBHSA-N 403.504 2.244 0 40 HEAB COc1cc(/C=N/n2c(S)nnc(C)c2=O)ccc1OCc1csc(C)n1 15516842 TZZVCTYZCGUOLQ-CNHKJKLMSA-N 403.489 2.470 0 40 HEAB C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)CN1CCC(C(=O)NCc2ccccc2)CC1 16396505 IYOCMDOYKLQATE-YLJYHZDGSA-N 414.550 2.419 0 40 HEAB O=C(c1ccccc1F)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 17190033 HLIPNXVCOAINPM-UHFFFAOYSA-N 417.448 2.371 0 40 HEAB CCn1cc(CN2CCC(O)(Cn3nc(-c4cccs4)oc3=O)CC2)c(C)n1 19524520 JXXJTGGNJAFDFO-UHFFFAOYSA-N 403.508 2.117 0 40 HEAB CNc1nc(C2CCNCC2)nc2c1CCN(C(=O)c1c(OC)cccc1OC)C2 19710679 AFODOMKOCMJUTJ-UHFFFAOYSA-N 411.506 2.201 0 40 HEAB Cc1ncncc1C(=O)N[C@H]1CCc2ccc(S(=O)(=O)NC3CCCC3)cc21 19749551 FUVHZGFFFNVGSK-IBGZPJMESA-N 400.504 2.423 0 40 HEAB CCOC(=O)N1CCN(Cc2nc(N)nc(Nc3cc(Cl)ccc3OC)n2)CC1 19899262 ZSNQWYCWEKCBIS-UHFFFAOYSA-N 421.889 2.134 0 40 HEAB COc1ccc(S(=O)(=O)NCCC(=O)N[C@H]2CCOc3ccccc32)cc1OC 23646965 XGDGAIDGZRQEJY-INIZCTEOSA-N 420.487 2.012 0 40 HEAB O=C(CCn1nc(-c2cccs2)oc1=O)NCC1(N2CCOCC2)CCCCC1 24601210 DJBIEKYIGGCOPD-UHFFFAOYSA-N 420.535 2.106 0 40 HEAB COc1ccc(C(=O)N[C@@H](C)CN2CCCCC2)cc1S(=O)(=O)N1CCCC1 27740014 HLGKKXONYPKAGO-INIZCTEOSA-N 409.552 2.084 0 40 HEAB CC[C@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1)c1ccc(OC)cc1 30855264 FFBDJVOVPWRGEM-LPHOPBHVSA-N 404.488 2.490 0 40 HEAB COc1cccc([C@]2(C)NC(=O)N(NC(=O)CN3CCCc4cc(C)ccc43)C2=O)c1 32836163 BVJLOUBOPYUEAT-QHCPKHFHSA-N 422.485 2.255 0 40 HEAB CCOC(=O)[C@@H]1CCc2sc(NC(=O)CCn3cnc4ccccc4c3=O)nc21 38490519 GMUMOOVYSFDILU-CYBMUJFWSA-N 412.471 2.475 0 40 HEAB O=C(CCn1nc(-c2ccc(F)cc2)ccc1=O)N1CCN(c2ccccn2)CC1 41252933 ROJOBXYLUKWQMZ-UHFFFAOYSA-N 407.449 2.183 0 40 HEAB COc1ccc(S(=O)(=O)NCCNC(=O)c2cc(C3CC3)nn2C(C)(C)C)cc1 48254084 ZYURXEYPJLRWDU-UHFFFAOYSA-N 420.535 2.232 0 40 HEAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)NCCc1ccc(Cl)s1 49010453 BURZKXPWBVAGBL-LJQANCHMSA-N 403.891 2.454 0 40 HEAB CN(C(=O)CNc1cccc(OCc2ccc(F)cc2)c1)[C@H]1CCS(=O)(=O)C1 56270382 HCOOPCXSVWWYFS-SFHVURJKSA-N 406.479 2.462 0 40 HEAB O=C(c1ccccc1-n1cnnn1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 69063407 SJGAPXRNKULWFR-UHFFFAOYSA-N 403.368 2.039 0 40 HEAB CCOc1c(Cl)cc(CNC(=O)C2CCC3(CC2)NC(=O)NC3=O)cc1OC 69452420 RHTVAPRDYPTZEF-UHFFFAOYSA-N 409.870 2.132 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)NCCc1nc(C)cc(C(F)(F)F)n1 77101121 MUWFWLWDIOSKTE-UHFFFAOYSA-N 409.411 2.173 0 40 HEAB CS(=O)(=O)Nc1c[nH]nc1[C@@H]1CCCN(Cc2cn3cc(Cl)ccc3n2)C1 96000020 WOECBBSTVCBLHJ-GFCCVEGCSA-N 408.915 2.462 0 40 HEAB COc1ccc(-c2nn(CCCC(=O)NC[C@H]3CCCO3)c(=O)cc2OC)cc1 96100913 XXOYWQYAWRMXBU-QGZVFWFLSA-N 401.463 2.003 0 40 HEAB CCOC(=O)Cn1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1=O 97021255 JZXWCQLZLSRHKH-UHFFFAOYSA-N 424.457 2.408 0 40 HEAB COC(=O)C1=NN(c2cccc(Cl)c2)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 100946850 OIXQBWWUZLQPJW-RDJZCZTQSA-N 413.817 2.256 0 40 HEAB COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1C1=C[C@@H](OC)[C@@H](OC)C=C1 103138411 MVCKTNYWJVFVKB-XHSDSOJGSA-N 411.410 2.139 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)NCCCc2cccc(OC)c2)Oc2ccccc21 218789236 LJMGQHZXTARYMM-HXUWFJFHSA-N 418.515 2.361 0 40 HEAB COc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCCO3)cc1C(=O)NC(C)C 223881539 AOMXKYMMCXSCDR-UHFFFAOYSA-N 420.487 2.083 0 40 HEAB Cc1ccc(C)c(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)N(C)C)c1 224187548 VEORLJKEHXXNFB-UHFFFAOYSA-N 419.547 2.249 0 40 HEAB COC[C@@H](C)NC(=O)c1ccc(OC)c(CN(C)S(=O)(=O)c2ccccc2)c1 224775195 PSTBNGQMAVHUHY-OAHLLOKOSA-N 406.504 2.281 0 40 HEAB COc1ccc2c(c1)CCC[C@]2(O)CNS(=O)(=O)c1cccc2nsnc12 225712928 CMOIBVDBPGZGAX-SFHVURJKSA-N 405.501 2.202 0 40 HEAB Cc1cc(C)n2nc(C(=O)NC3CCN(c4nc(C)nc5c4CCCC5)CC3)nc2n1 225739213 DIJMDSGVTNSVSB-UHFFFAOYSA-N 420.521 2.117 0 40 HEAB S=C(NCc1cccnc1)Nc1nc(N2CCCCC2)cc(N2CCOCC2)n1 225939644 BHJMNLGYXLZLQT-UHFFFAOYSA-N 413.551 2.185 0 40 HEAB CCN(CC)C(=O)[C@H]1CCCN(CN2C(=O)C3(OCCCO3)c3ccccc32)C1 226761109 PQJIHNMPHPCLFD-KRWDZBQOSA-N 401.507 2.161 0 40 HEAB O=C([C@@H]1CC(=O)N(c2cccc(Br)c2)C1)N1CC(Oc2cccnc2)C1 238828778 FKBVCVQIKHEZQO-CYBMUJFWSA-N 416.275 2.487 0 40 HEAB Cc1c(CN2[C@H]3CC[C@@H](C3)[C@H]2c2nc(-c3ccccc3)no2)c(=O)n(C)c(=O)n1C 257298556 RMFSXZKJZRHDES-BQFCYCMXSA-N 407.474 2.168 0 40 HEAB CC(C)c1nnc(CCC(=O)NCC[C@@]23CCCC[C@@H]2c2c(O)nc(O)nc2O3)o1 257337288 YSEOKALDWXDXSO-ODXCJYRJSA-N 417.466 2.322 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)NCCOc2ccc(C)cc2C)Oc2ccccc21 260854563 ZQOROKWPXKBBEL-HXUWFJFHSA-N 418.515 2.416 0 40 HEAB CN(C)c1ncc2c(n1)[C@@]1(CCN(C(=O)C3=NO[C@H](c4ccccc4)C3)C1)COC2 306130571 JJWLEEWHIVORDX-PGRDOPGGSA-N 407.474 2.061 0 40 HEAB CCS(=O)(=O)N1CC(F)(F)C[C@]2(CCCN(Cc3cccc(OC)c3)C2=O)C1 306137697 RDGUJRNUMUMPDM-GOSISDBHSA-N 416.490 2.495 0 40 HEAB CC(C)N1CCN(C(=O)c2nc([C@@H]3CCCN3C(=O)N(C)C)n3ccccc23)CC1 306139478 SYFMIBARDZJSMF-SFHVURJKSA-N 412.538 2.319 0 40 HEAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1)C(=O)N1CCOCC1 408603432 JVKZUFJKGPPXDP-CQSZACIVSA-N 408.451 2.253 0 40 HEAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)c1 408923302 BIJKTJJOOKYFDG-UHFFFAOYSA-N 406.460 2.195 0 40 HEAB CS(=O)(=O)N(CC(=O)N1CCCCC1)c1ccc(I)cc1 409029168 YQIJPMZMEXOARV-UHFFFAOYSA-N 422.288 2.070 0 40 HEAB Cc1cc(N2CC[C@@](O)(CN(C)Cc3ccc(OCCn4cccn4)cc3)C2)ncn1 2037921672 AZNBVHAHKRQLPY-HSZRJFAPSA-N 422.533 2.134 0 40 HEAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCCC3)cc2c1 893568 DAISXIIGXCDSHG-YLJYHZDGSA-N 408.506 2.441 0 40 HEAB O=C1NCN(c2ccccc2)C12CCN(CCCS(=O)(=O)c1ccccc1)CC2 1668990 AHDHQOPGQHFFQA-UHFFFAOYSA-N 413.543 2.279 0 40 HEAB Cc1c(CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c(=O)oc2cc(O)ccc12 2104260 BYFDOESZBSWNRE-SFHVURJKSA-N 411.410 2.257 0 40 HEAB biogenic O=C(O[C@H]1CCOC1=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 2656934 HQESTJHDJOEQFV-AWEZNQCLSA-N 401.868 2.377 0 40 HEAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)c1cccc(Cl)c1 3452527 MSMCOCUFKXQJFX-LLVKDONJSA-N 406.847 2.193 0 40 HEAB Cc1cccc(O[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 3547388 WGJIAFAMLJZWRB-MRXNPFEDSA-N 406.479 2.435 0 40 HEAB C[C@H](C(=O)NCCS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 4013034 PCCABXLFRHGOQA-CYBMUJFWSA-N 415.920 2.092 0 40 HEAB NS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)c2cccs2)c(Cl)c1 6845896 RCLCFWQQYBOAGR-UHFFFAOYSA-N 409.272 2.498 0 40 HEAB Cc1ccnc(Nc2ccc(N3CCN(S(=O)(=O)c4cccs4)CC3)nn2)c1 11697013 MTAOYYXZSDQGGQ-UHFFFAOYSA-N 416.532 2.496 0 40 HEAB O=C(CN1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2)NCc1ccccc1F 12085891 LGOQXDJZMUITCG-JOCHJYFZSA-N 410.449 2.006 0 40 HEAB CC(C)(C)C1=NN(CC(=O)N2CCC(C(N)=O)CC2)C(=O)c2cc3ccccc3n2C1 12117456 KUOYEDBGHCVFGY-UHFFFAOYSA-N 423.517 2.223 0 40 HEAB COCCCNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12824191 LDLLKSIAMHKDNW-UHFFFAOYSA-N 408.442 2.259 0 40 HEAB C[C@H](OC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)N1c2ccccc2C[C@@H]1C 12855306 GHMSOEBDYNJHEW-GJZGRUSLSA-N 405.454 2.386 0 40 HEAB COc1ccc(C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)N2C[C@H](C)O[C@H](C)C2)C(C)C)cc1 14202199 IJQHYXLLNDTRML-RCJHGTSTSA-N 420.506 2.017 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)Cn1nc(-c3cccs3)oc1=O)CC2 14350080 WORWJWWGPGANDJ-UHFFFAOYSA-N 401.444 2.167 0 40 HEAB COC(=O)c1ccc2c(=O)n(CC(=O)NCc3ccccc3OC)c(=S)[nH]c2c1 16842114 KDWKDRRGFAFBGJ-UHFFFAOYSA-N 413.455 2.171 0 40 HEAB CS(=O)(=O)N1CCN(C(=O)Cc2csc(Nc3cccc(Cl)c3)n2)CC1 16850338 WLFYGVQJCALKOB-UHFFFAOYSA-N 414.940 2.186 0 40 HEAB C[C@@H](C(=O)N1CCCCCCC1)N1CC[C@]2(CCC1=O)NC(=O)c1cccnc1N2 19079024 RAZIYDDUOKMEIA-AOMKIAJQSA-N 413.522 2.127 0 40 HEAB O=C(C[C@@H]1C=CCC1)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(Cc2cccnc2)C3)C1 19339500 XNSGMZKYRQOUHV-IEBWSBKVSA-N 419.529 2.395 0 40 HEAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(Cl)cc21 20456944 OBPWQIKWDIWHQH-INIZCTEOSA-N 410.835 2.234 0 40 HEAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)NCCc2ccccn2)c1 21184004 BUPUUOGVGUBCGA-UHFFFAOYSA-N 416.547 2.295 0 40 HEAB COc1ccc([C@@H](CNC[C@H](O)COc2ccc(C)cc2)N2CCOCC2)cc1 22038264 OXBVTFZPCZPEAI-NZQKXSOJSA-N 400.519 2.406 0 40 HEAB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(S(=O)(=O)NC(C)(C)C)cc1 25418007 ZOIOBSAZXMAFPE-SFHVURJKSA-N 418.515 2.278 0 40 HEAB CCOC(=O)[C@@]1(c2ccccc2)CCCN1C(=O)CN1CC(=O)c2ccccc2C1=O 26895895 SZWXOCFQZZJEEH-DEOSSOPVSA-N 420.465 2.406 0 40 HEAB Cc1cc(N2CCN([C@@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)nc(C(C)C)n1 27545823 RMQHSJWIORRMOA-HNNXBMFYSA-N 423.521 2.227 0 40 HEAB CCOC(=O)c1c(C)oc2ncn(CC(=O)N[C@@H]3CCOc4ccccc43)c(=O)c12 27990618 IDIDWTRWMDNKSC-CQSZACIVSA-N 411.414 2.115 0 40 HEAB CC(C)COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cn1 40140540 AZHOXLXXDWEXOF-UHFFFAOYSA-N 421.494 2.402 0 40 HEAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1nn2c(-c3ccccc3)nnc2s1 41076427 LKXPWJXNUHZGPL-UHFFFAOYSA-N 404.411 2.088 0 40 HEAB Cc1nnnn1[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)N(C)C(C)C)CC1 48355629 RHWGHDSQGNUQDH-LJQANCHMSA-N 416.501 2.010 0 40 HEAB CN(C(=O)CNc1cc(C(F)(F)F)ccc1N1CCCC1)[C@@H]1CCS(=O)(=O)C1 57722653 SDDMBTIILTXFDR-CQSZACIVSA-N 419.469 2.363 0 40 HEAB CC(C)[C@H](CNC(=O)[C@@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1)N1CCOCC1 58087687 BDAKPUORLKHREZ-CTNGQTDRSA-N 419.541 2.080 0 40 HEAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCc1cc(Cl)c2c(c1)OCCO2 72296359 FXQISGLPOCAMEU-UHFFFAOYSA-N 421.881 2.025 0 40 HEAB CCCn1cc(CN2CCC(c3nc4c(c(=O)[nH]3)CN(C(=O)C3CC3)CC4)CC2)cn1 72399008 MMOXALYZZKLSKS-UHFFFAOYSA-N 424.549 2.051 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)Nc1ccc2c(c1)CN(C(=O)OC)CC2 96096311 HRVOJCXJFOYLBF-UHFFFAOYSA-N 410.473 2.460 0 40 HEAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON=C(c4cc(OC)ccc4OC)[C@H]3C2=O)cc1 101315965 REUNPHVQUDAVLJ-MJGOQNOKSA-N 424.409 2.173 0 40 HEAB COc1ccc(N(CCCC(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 222603028 GTLFCBSPHOQMRX-UHFFFAOYSA-N 420.487 2.287 0 40 HEAB Cc1ccc(C)c(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)N(C)C)c1 224188408 BYIPGOKHZLVVTF-UHFFFAOYSA-N 423.510 2.251 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)NCCOc2ccc(C)cc2C)ccc1OC 224223951 XBVFSAZFKVLWGH-UHFFFAOYSA-N 406.504 2.419 0 40 HEAB COc1cc(/C=c2\sc3ncnn3c2=O)ccc1OCC(=O)Nc1ccc(C)cc1 256055914 YZQNJZIOZUODKF-ZDLGFXPLSA-N 422.466 2.033 0 40 HEAB CCN(C)C(=O)[C@@H]1CC[C@@H]2CN(Cc3cccnc3)S(=O)(=O)c3ccccc3N12 306142890 XNFXRIDOJKBWMS-MJGOQNOKSA-N 414.531 2.102 0 40 HEAB O=C1NC2(CCCC2)C(=O)N1CCN1CCN(Cc2c(F)cccc2Cl)CC1 505471478 KKWUOQWIMGUYAB-UHFFFAOYSA-N 408.905 2.461 0 40 HEAB CC(=O)N1CC2(CCN(C(=O)/C=C/c3c(C)nn(C)c3C)CC2)C[C@H](O)C1(C)C 585290235 PBYXBPSAZOVDAZ-UCFODXPJSA-N 402.539 2.051 0 40 HEAB COC(=O)[C@]12C[C@@H]3C[C@@H]([C@@H](C)O)[C@H]1N(CCc1c2[nH]c2cc(OC)c(OC)cc12)C3 1077996754 RCDVEJINCXVEQG-PAFKBJHTSA-N 414.502 2.243 0 40 HEAB biogenic C[C@@H]1OCC2(CCN(c3cnc(Sc4cc[nH]c(=N)c4Cl)c(N)n3)CC2)[C@@H]1N 1857523400 UCJZOKGUEJUNIO-IINYFYTJSA-N 421.958 2.004 0 40 HEAB O=S(=O)(c1cccnc1)N1CCC(COc2ccc3nc(C4CC4)cn3n2)CC1 1888913898 LMDIAOWRFRKTFP-UHFFFAOYSA-N 413.503 2.481 0 40 HEAB O=S(=O)(N[C@@H]1CCc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1 922569 QCKDFTNUMWCQGS-LJQANCHMSA-N 406.529 2.437 0 40 HEAB Cc1cccc(-n2c(=O)c3c4c(sc3n3c(SCC(N)=O)nnc23)CCC4)c1 1295264 KDKNKDCJFBIUJE-UHFFFAOYSA-N 411.512 2.469 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)COc3ccccc3F)CC2)c1 3491181 JKKZAFDAHLEYEC-UHFFFAOYSA-N 406.479 2.354 0 40 HEAB CC1CCN(C(=S)SCC(=O)O[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)CC1 7616526 UDZATJIQDXMCEV-CYBMUJFWSA-N 423.560 2.406 0 40 HEAB CCCNC(=O)[C@H]1CN(C(=O)CN2C(=O)CCOc3ccccc32)c2ccccc2O1 8301286 PIKDIUACLQGZOA-HXUWFJFHSA-N 423.469 2.123 0 40 HEAB Cc1ccc(-n2c(=O)c3c(cnn3C)n(CC(=O)Nc3cc(C)ccc3C)c2=O)cc1 8592139 BHFMTDVPHSIPRG-UHFFFAOYSA-N 417.469 2.450 0 40 HEAB O=S(=O)(c1ccc(Sc2nnnn2Cc2cccs2)nc1)N1CCCC1 8728557 QETJWZANZMVDHO-UHFFFAOYSA-N 408.534 2.114 0 40 HEAB O=C1C[C@H](CNS(=O)(=O)c2ccccc2Cl)CN1c1ccc2c(c1)OCO2 9037476 NONHMKLBWXWWLU-GFCCVEGCSA-N 408.863 2.400 0 40 HEAB O=C(OCc1csc(Nc2ccccc2)n1)C1=CN2CCS(=O)(=O)N=C2C=C1 9591659 HAAZNCPQWHMIAK-UHFFFAOYSA-N 416.484 2.428 0 40 HEAB CC(C)OCCCNC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 10079901 YUGRATPJYDTMLO-UHFFFAOYSA-N 403.932 2.171 0 40 HEAB COc1cccc(OCC(=O)Nn2cnc3c(cnn3-c3ccc(C)c(C)c3)c2=O)c1 10252106 HPHFLJBKHQMMTG-UHFFFAOYSA-N 419.441 2.357 0 40 HEAB Cc1cccc(Cn2c(NCCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1 12532180 GVRVKQNPWIUIFX-UHFFFAOYSA-N 403.486 2.445 0 40 HEAB O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12617484 NMDMGFKEKNNYFY-UHFFFAOYSA-N 418.906 2.133 0 40 HEAB Cc1nnc(NC(=O)[C@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)n2C)s1 12843482 VVBLMQXBLXXIEE-QMMMGPOBSA-N 404.477 2.490 0 40 HEAB Cc1cc(N2CCN(C(=O)COc3ccc4ccccc4c3)CC2)n2ncnc2n1 12973534 CNKNPBRVOSDSBY-UHFFFAOYSA-N 402.458 2.314 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1 14232904 DBZABHWFIBNRMG-OAHLLOKOSA-N 404.488 2.264 0 40 HEAB Cc1cc(C(F)(F)F)c2c(=O)[nH]c([C@@H]3CCN(C(=O)Cn4cccn4)C3)cc2n1 19568517 UQGXAZSCCWBHPZ-GFCCVEGCSA-N 405.380 2.463 0 40 HEAB Cc1cc(C)n([C@H](C)C(=O)N2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)n1 19716908 AAKTWJVETVEQJE-QGZVFWFLSA-N 409.490 2.174 0 40 HEAB CC(C)OCC(=O)N1CC[C@@H](c2cc(C(=O)N3CCN(C)CC3)c3ccccc3n2)C1 19760933 GVRRPVSVCPXNER-GOSISDBHSA-N 424.545 2.363 0 40 HEAB COc1ccc(OCC(=O)N2CCN(Cc3cccc(OC)c3OC)CC2)cc1 19842079 KKGINFHUHWGZRA-UHFFFAOYSA-N 400.475 2.436 0 40 HEAB COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccc(F)cc3)=C2)cc1 20219976 MLHJQNYCVUHPTO-UHFFFAOYSA-N 403.435 2.014 0 40 HEAB CN(C)S(=O)(=O)N(CC(=O)NCCSCc1ccco1)c1ccccc1F 20456464 FANFGQWEELOASH-UHFFFAOYSA-N 415.512 2.081 0 40 HEAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nc(C)cs2)CC1 21197099 ZUEQVRUVCWXMLX-UHFFFAOYSA-N 423.516 2.278 0 40 HEAB C[C@H](NC(=O)Cn1nc(C(N)=O)c2ccccc2c1=O)C12CC3CC(CC(C3)C1)C2 22398159 FYGZNAXBKXBKSH-HDDXYUSQSA-N 408.502 2.217 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)N2CCOCC2)cc1F 22767329 PXTAKPDXUKXVRE-MRXNPFEDSA-N 400.497 2.248 0 40 HEAB CCc1nc2sc([C@@H](c3ccccc3F)N3CCC(C(N)=O)CC3)c(O)n2n1 22853747 ITSJVPJIXABAIZ-OAHLLOKOSA-N 403.483 2.485 0 40 HEAB Cc1ccc(C(=O)Cn2cccc3c(=O)n(Cc4ccccn4)c(=O)nc2-3)cc1C 32615351 BEALUGNAXPYFBQ-UHFFFAOYSA-N 400.438 2.453 0 40 HEAB Cn1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4ccccc4)oc3=S)CC2)c1 32935397 CISHEBYJTPKQNR-UHFFFAOYSA-N 419.532 2.175 0 40 HEAB O=C(CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)C1CCCC1)NC1CCCC1 35289246 QXAOVAOTKPPHLH-UHFFFAOYSA-N 415.490 2.226 0 40 HEAB COc1ccccc1CNC(=O)c1nc(O)c2nnn(Cc3ccc(F)cc3)c2n1 35315565 BWIFRMVCPCWPGB-UHFFFAOYSA-N 408.393 2.053 0 40 HEAB CN(C)[C@@H](CNC(=O)CNC(=O)c1ccc(Br)o1)c1cccs1 36310006 ITFVQSCQECHFTB-JTQLQIEISA-N 400.298 2.253 0 40 HEAB CCCS(=O)(=O)[C@@H](C)C(=O)NCC(=O)Nc1ccc(Br)c(C)c1 60303015 GKIHVNCXXRBIPP-NSHDSACASA-N 405.314 2.026 0 40 HEAB Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)sc1C(=O)O 69518747 JVBVLILODDNSQM-LBPRGKRZSA-N 424.500 2.464 0 40 HEAB CC(=O)Nc1cccc(NC(=O)CNC(=O)N2CCN(c3ccc(F)cc3)CC2)c1 71285635 KTXMIRWTQMUTBQ-UHFFFAOYSA-N 413.453 2.254 0 40 HEAB CCOCCCNC(=O)CN1CCC2(CC1)Nc1cc(Cl)ccc1C1=NCCN12 72327114 SXHMFPLJPXVMHE-UHFFFAOYSA-N 419.957 2.163 0 40 HEAB O=C1NC2(CCCCCC2)C(=O)N1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 95350634 VIXJATARSMMBMC-UHFFFAOYSA-N 414.506 2.135 0 40 HEAB O=C(O)c1ccc(CCC(=O)N2CCC[C@@H](NS(=O)(=O)c3ccccc3)C2)cc1 95424360 BTPBUNFRSQTDJI-GOSISDBHSA-N 416.499 2.287 0 40 HEAB O=C(O)CNC(=O)Cc1ccc(NC(=O)Cc2ccccc2Br)cc1 95425114 RLRAOEOBRXZEJC-UHFFFAOYSA-N 405.248 2.374 0 40 HEAB CN(C)C(=O)[C@]12CCCN(C(=O)CC3CCCC3)C[C@H]1CN(Cc1cnn(C)c1)C2 96083071 IZJRIYJNCZPTGE-OFNKIYASSA-N 415.582 2.129 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(F)cc1)c1ccc(Cl)cc1 223639030 RASQMFWDEPPIKW-UHFFFAOYSA-N 400.859 2.440 0 40 HEAB CNC(=O)c1ccc(-c2cccc([C@H]3CN(c4cc(C)nc(C)n4)CCO3)n2)cn1 257264264 LTQYSENOXSGNIW-HXUWFJFHSA-N 404.474 2.488 0 40 HEAB Cc1nc(-c2cccc(C(=O)O)c2)cc(C2CCN(S(=O)(=O)N(C)C)CC2)n1 257331042 XRDZQCDIBYPPNE-UHFFFAOYSA-N 404.492 2.136 0 40 HEAB COc1ccc(CN2CCO[C@]3(CN(C(=O)C4CC4)C[C@H]3c3cccnc3)C2=O)cc1 306132303 LELJBSVZJWZQTL-URXFXBBRSA-N 421.497 2.224 0 40 HEAB O=S1(=O)c2cccnc2O[C@@H]2CN(Cc3ccncc3)C[C@H]2N1Cc1ccccc1 306141663 WDEXTHSVLOXMHB-WOJBJXKFSA-N 422.510 2.313 0 40 HEAB COC[C@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(C)c1 408622479 OULMASVNSXKNIU-KRWDZBQOSA-N 420.531 2.346 0 40 HEAB COCCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)C1 408701363 WSVSNJVTSHQUPM-QGZVFWFLSA-N 412.552 2.372 0 40 HEAB COc1cc(/C=C2\SC(=N)NC2=O)cc(I)c1OC(C)=O 408759010 WLODVPIRYSSYRS-YHYXMXQVSA-N 418.212 2.364 0 40 HEAB Cc1cc(C(=O)NC[C@@H](Cc2ccccc2)NC(=O)c2cc(C)nc(O)c2)cc(O)n1 539685859 OMALWPKBPXESNA-LJQANCHMSA-N 420.469 2.276 0 40 HEAB COCC(=O)N1CCN(Cc2ccc3[nH]ccc3c2)C[C@](O)(COc2ccccc2)C1 2037926501 WFOGPYHZSMLANY-XMMPIXPASA-N 423.513 2.269 0 40 HEAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@@H]1c1ccccc1 2227470 GJZQWFUJWDYITH-WOJBJXKFSA-N 406.486 2.215 0 40 HEAB CC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(C(=O)NCCOCCO)nc4c23)C1 2326638 WNWKDEXIYOPNAS-GFCCVEGCSA-N 417.535 2.229 0 40 HEAB O=C(c1ccccc1)c1ccc(OCC(=O)N2CCN(c3ncccn3)CC2)cc1 3316272 IPMTXYPMPJPEHT-UHFFFAOYSA-N 402.454 2.435 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C 4082597 DBNHODAAFAHQNY-WWUWEVONSA-N 400.471 2.289 0 40 HEAB biogenic COc1cc([C@@H]2N[C@H](C(=O)O)CS2)ccc1OC(=O)c1ccc2c(c1)OCO2 4554639 GMVHVIPCXLCLQP-YVEFUNNKSA-N 403.412 2.431 0 40 HEAB CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 5294846 QSSGUMASPCWFDS-UHFFFAOYSA-N 404.488 2.287 0 40 HEAB COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccccc2N2CCOCC2)c1 5934867 FHQYKKPHQLVGTF-UHFFFAOYSA-N 412.490 2.041 0 40 HEAB CC(C)[C@H](NC(=O)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N12)C(=O)NCc1ccco1 6658729 UQPBQJMPDLTMSA-XGHQBKJUSA-N 413.499 2.307 0 40 HEAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1ccccc1 6782703 UALUSGGJQOUTMP-XYSGSMRZSA-N 406.463 2.114 0 40 HEAB COc1ccc(-n2nnnc2S[C@H](C(=O)N2CCOCC2)c2ccccc2)cc1 6842417 GBQABNYPKNBJAW-SFHVURJKSA-N 411.487 2.363 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 8020605 MIZANQRNUIWCML-UHFFFAOYSA-N 417.409 2.457 0 40 HEAB COCCn1c(SCC(=O)NCc2ccc(OC)cc2)nnc1-c1ccncc1 8232325 KVMPCGOICMBHHF-UHFFFAOYSA-N 413.503 2.404 0 40 HEAB CC(C)N1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@@H]32)C1=O 8974261 ATNAGVJKVSAUAR-YKSBVNFPSA-N 418.497 2.411 0 40 HEAB C[C@@H](NC(=O)CSc1ccc2c(c1)OCCO2)c1ccc(S(N)(=O)=O)cc1 9376995 LNZOZCIRZXPWFZ-GFCCVEGCSA-N 408.501 2.075 0 40 HEAB CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@@H]2c2ccccc2)cc1 10232091 XVHSURZZRICQTI-GOSISDBHSA-N 405.414 2.397 0 40 HEAB CCOc1ccc(-c2cc3c(=O)n(CC(=O)NCCc4ccccc4)ncn3n2)cc1 11666424 REXBWZHHYLNTCO-UHFFFAOYSA-N 417.469 2.316 0 40 HEAB CCc1nnc(SCC(=O)Nc2ccc(I)cc2C)n1N 12201903 HOKZJQDPHZCTSW-UHFFFAOYSA-N 417.276 2.198 0 40 HEAB CN(C)c1nc2c(c(N3CCC4(CC3)OCCO4)n1)CN(Cc1ccccc1)CC2 12325739 HXCUHFDCTUUIMQ-UHFFFAOYSA-N 409.534 2.444 0 40 HEAB COc1ccc(/C=C2\SC(=O)N(CCCC(=O)N3CCOCC3)C2=O)cc1OC 12600572 ZJUSWVDDQDIHQM-LGMDPLHJSA-N 420.487 2.379 0 40 HEAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCCCn3ccnc3)cc2)C1 12643197 WGGOVHOLYQXTNQ-CALCHBBNSA-N 404.536 2.370 0 40 HEAB O=C(CCC(=O)c1ccc2c(c1)OCCCO2)NN1C(=O)NC2(CCCCC2)C1=O 12779656 UMNAEWPQJXYGAJ-UHFFFAOYSA-N 415.446 2.097 0 40 HEAB CC[C@H](C)n1nccc1NC(=O)[C@H](C)OC(=O)[C@@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 12796464 WMEORZGEPKWLMZ-XFIYOXNOSA-N 416.478 2.064 0 40 HEAB CCc1cc2c(CN3CCC[C@H](C(=O)N4CCOCC4)C3)cc(=O)oc2cc1O 14334040 WEXRJMHALJHUPC-INIZCTEOSA-N 400.475 2.132 0 40 HEAB O=C(NCc1cccc(NC(=O)C2CC2)c1)c1cc(S(=O)(=O)N2CCCC2)c[nH]1 14706015 GZSSLESYXXCSPK-UHFFFAOYSA-N 416.503 2.078 0 40 HEAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C(C)C)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 15958979 OSAQJRIZVUCEBK-XHOYROJHSA-N 417.465 2.470 0 40 HEAB biogenic Cc1ncc(C(=O)NCc2ccc(F)cc2)c([C@H]2CCCCN2S(C)(=O)=O)n1 19766481 MNVGRDLVPPDGNA-QGZVFWFLSA-N 406.483 2.341 0 40 HEAB Cc1ncc(C(=O)Nc2ccccc2)c([C@@H]2CCCCN2S(=O)(=O)N(C)C)n1 19767001 BJBIHERTKXGALD-KRWDZBQOSA-N 403.508 2.371 0 40 HEAB Cc1cccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(C)CC3)c(=O)[nH]c12 19826255 OZBYXDMMXNJHFB-HXUWFJFHSA-N 407.522 2.275 0 40 HEAB COc1ccc(OCC(=O)N2CCN(Cc3ccc(OC)c(OC)c3)CC2)cc1 19842010 JKOSNJGJRVYMHE-UHFFFAOYSA-N 400.475 2.436 0 40 HEAB COc1ccc(CNC(=O)[C@@H](C)OC(=O)c2ccc(=O)n(Cc3ccccc3)n2)cc1 21251284 VTNCCBFVGJBPRP-MRXNPFEDSA-N 421.453 2.162 0 40 HEAB O=C(NCc1ccccc1)C1CCN(CCS(=O)(=O)Oc2ccccc2)CC1 22504398 HPLAOGJFIRLBDW-UHFFFAOYSA-N 402.516 2.424 0 40 HEAB COc1ccc(CN2CCN(CC(=O)N3CCC(c4ccccc4)=N3)CC2)cc1OC 22785680 DKJQWXXAOABJDE-UHFFFAOYSA-N 422.529 2.458 0 40 HEAB O=C(c1ccc(F)c(F)c1)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1 23134507 XVNWGSJEPBGWET-UHFFFAOYSA-N 402.380 2.038 0 40 HEAB Cc1cc(C)nc(-n2nc(C)c(CC(=O)NC[C@@H]3COc4ccccc4O3)c2C)n1 24564373 QIMXWABOJFASFZ-QGZVFWFLSA-N 407.474 2.395 0 40 HEAB Cc1nn(Cc2ccc(C(=O)NCCN3CCOCC3)cc2)c(C)c1Br 27970176 BLRGKNPYIVLHDM-UHFFFAOYSA-N 421.339 2.373 0 40 HEAB Cc1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1NS(C)(=O)=O 29214343 OOTFILNJIVRFSQ-UHFFFAOYSA-N 417.531 2.129 0 40 HEAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1CCN(Cc2ccc3c(c2)OCO3)CC1 31807596 XIQWSLPNOMYYNV-NRFANRHFSA-N 412.442 2.419 0 40 HEAB Nc1nccnc1C(=O)NCc1ccccc1CN1CCN(c2ccccc2)CC1 31956216 BJZKYAOGCWZQJH-UHFFFAOYSA-N 402.502 2.311 0 40 HEAB O=C(NC1CC1)c1cccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2)c1 32421970 QFMPNOPWBGPEMI-LJQANCHMSA-N 413.499 2.371 0 40 HEAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 34857715 ORABXLGRLIQUFL-FQEVSTJZSA-N 409.486 2.226 0 40 HEAB Cc1ccc2nc(COc3cccc(C(=O)N(C)[C@@H]4CCS(=O)(=O)C4)c3)cn2c1 40039983 HIUMSCQPPJUEFE-GOSISDBHSA-N 413.499 2.481 0 40 HEAB CC(C)c1ccc(N2CCN(CC(=O)N3CCN(c4ncccn4)CC3)C2=O)cc1 49026387 JAMGGFBBSQTHIU-UHFFFAOYSA-N 408.506 2.191 0 40 HEAB Cc1c(NC(=O)Cn2nc(-c3cccs3)ccc2=O)c(=O)n(-c2ccccc2)n1C 56901012 ZPXBCGXPRDZROX-UHFFFAOYSA-N 421.482 2.408 0 40 HEAB Cc1nn(C)c(Cl)c1S(=O)(=O)N1C[C@@H]2[C@@H](CCC[C@]2(O)c2cccnc2)C1 72342990 HLZCBYGVBQGGJK-JOQOYGCGSA-N 410.927 2.085 0 40 HEAB C[C@H]1CN(c2nc(O)c3c(n2)CN(Cc2ccc4nccnc4c2)CC3)C[C@H](C)O1 72347312 NJBMACVVIPFHMH-GJZGRUSLSA-N 406.490 2.297 0 40 HEAB CC(=O)N1CCC(C(=O)N2CCCC[C@H]2c2cc(C(=O)NC3CCCC3)[nH]n2)CC1 72380701 MJZSLDIYCFEURY-FQEVSTJZSA-N 415.538 2.394 0 40 HEAB C[C@](NS(=O)(=O)c1ccc(F)cc1Br)(C(N)=O)c1ccccc1 78720282 FPGAQWBDINWBJV-OAHLLOKOSA-N 401.257 2.267 0 40 HEAB CC(C)Cn1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O 95479149 PJBWXACXDJOFKI-UHFFFAOYSA-N 413.499 2.235 0 40 HEAB O=C1[C@@H]2C[C@@H](CN2C(=O)c2cnccn2)Oc2ccccc2N1Cc1cccnc1 96111662 GUIMSJQFJUBMSP-LPHOPBHVSA-N 401.426 2.081 0 40 HEAB biogenic,in-vitro O=C([C@H]1CC(=O)N(c2n[nH]c3cccc(F)c23)C1)N1CCN(c2ccccc2)CC1 96344264 LUMYBJNPBNKZDV-HNNXBMFYSA-N 407.449 2.404 0 40 HEAB O=C(c1nnsc1NC(=O)N1CCCC[C@@H]1c1cccnc1)N1CCOCC1 101377068 YCQZUCIPCQQOCF-CQSZACIVSA-N 402.480 2.165 0 40 HEAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1cc(OC)cc(OC)c1 222859079 YYLCGBHBOFWKBS-OAHLLOKOSA-N 416.474 2.255 0 40 HEAB O=C(c1ccc(F)cc1Cl)N1CCN(c2cc(N3CCOCC3)cnn2)CC1 224320005 BHLDOMKWRNGERE-UHFFFAOYSA-N 405.861 2.068 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC(=O)OC)c2cc(OC)ccc2OC)cc1 224587641 YJLOCZRNVZZQIJ-UHFFFAOYSA-N 409.460 2.471 0 40 HEAB Cn1c(=O)sc2cc(S(=O)(=O)NCCCN3CCc4ccccc4C3)ccc21 225682707 UIVYQUZFEUQXHS-UHFFFAOYSA-N 417.556 2.327 0 40 HEAB O=C(NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCOCC2)CC1)C1CCOCC1 257242477 ICSYWELDKVLFPF-WPFOTENUSA-N 416.562 2.103 0 40 HEAB O=S1(=O)CCN(S(=O)(=O)c2cccc3nsnc23)CC[C@H]1c1ccccc1 390830578 LYDCKEFGEKLREK-HNNXBMFYSA-N 423.541 2.242 0 40 HEAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl 408588650 DNFUPOHCPVUCEG-UHFFFAOYSA-N 418.943 2.483 0 40 HEAB COC(=O)c1ccc(OC)c(S(=O)(=O)NCC2CCN(CC(F)(F)F)CC2)c1 444211651 ILBDCOMWPVGGCW-UHFFFAOYSA-N 424.441 2.034 0 40 HEAB O=C(NC1CC(F)(F)C1)C1=NO[C@]2(CCCN(Cc3ncc(C(F)(F)F)[nH]3)C2)C1 585101251 RFEOPHBJMDAEGU-OAHLLOKOSA-N 421.370 2.453 0 40 HEAB NC(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)c2cccc3[nH]ccc23)CCO1 585283821 OZRVLLFPQLQASS-QFIPXVFZSA-N 411.433 2.473 0 40 HEAB O=C(CS(=O)(=O)c1cn(Cc2cccc(F)c2)c2ccccc12)N1CCOCC1 2461692 XZXZPLQKCGZTOY-UHFFFAOYSA-N 416.474 2.461 0 40 HEAB O=C(CF)N[C@@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl 2706947 QNKQVUJYOUZGGE-JTQLQIEISA-N 402.662 2.453 0 40 HEAB COc1ccc(NC(=O)C[S@](=O)CC(=O)Nc2ccc(OC)c(OC)c2)cc1 4190183 NZGBGNRUYAWEJU-MUUNZHRXSA-N 406.460 2.038 0 40 HEAB Cc1cc(NC(=O)CSCC(=O)O[C@@H](C)C(=O)N(C)Cc2ccccc2)no1 5786765 CEWBAMNDTKWQDI-AWEZNQCLSA-N 405.476 2.245 0 40 HEAB CCOC(=O)c1c(N)nn(C(=O)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1 6269689 ACQZPCTUPMKJEG-UHFFFAOYSA-N 408.480 2.438 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccc(C)cc1 8061413 DBFMCHBWNQOPRS-UHFFFAOYSA-N 404.488 2.206 0 40 HEAB COC(=O)c1ccc(N[C@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 8163454 QHSBOJMGYCBQRG-CQSZACIVSA-N 419.503 2.471 0 40 HEAB CCc1ccc(-c2noc(Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)n2)cc1 8225119 NEQHSRXOUYCMNY-UHFFFAOYSA-N 414.487 2.294 0 40 HEAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NC(=O)NC1CCCC1 8325418 SQWYTVTWFXPRKD-QGZVFWFLSA-N 423.897 2.406 0 40 HEAB COc1ccc(NC(=O)CCc2cccs2)cc1S(=O)(=O)N1CCOCC1 9052341 XCKMYYQYJWONKJ-UHFFFAOYSA-N 410.517 2.349 0 40 HEAB Cc1c(NC(=O)Cn2cnc3ccc(Cl)cc3c2=O)c(=O)n(-c2ccccc2)n1C 9124869 MGMZRHMVXJSOKJ-UHFFFAOYSA-N 423.860 2.486 0 40 HEAB O=C(Cc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)NCc1ccccn1 9817776 DCTDRFPXCYRPEX-UHFFFAOYSA-N 406.464 2.337 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@@H](C)OC(=O)c2ccc(CS(C)(=O)=O)cc2)c1 12095688 IUMGSYVAXATYQH-CYBMUJFWSA-N 421.471 2.432 0 40 HEAB COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)cc1OC 12792761 HESGXKJRCPNIFX-UHFFFAOYSA-N 410.517 2.220 0 40 HEAB COc1ccc(COC[C@H](O)CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)cc1 12917062 JYJGTSWVCDJKRH-VFNWGFHPSA-N 416.499 2.418 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN[C@@H](C)c1ccc(F)cc1 13040076 MBBGFARIUFMXIC-ZDUSSCGKSA-N 409.483 2.374 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1 13163308 AZLDZKSGXHPRSR-UHFFFAOYSA-N 424.475 2.224 0 40 HEAB Cn1c(CNC(=O)[C@@H]2CCCO2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21 13690125 XBJBQJCPTSNOFC-SFHVURJKSA-N 414.487 2.169 0 40 HEAB Cc1nn(C)c(Cl)c1C(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1 14510519 OPVMQSWMJMKARQ-UHFFFAOYSA-N 410.305 2.432 0 40 HEAB Cc1ccccc1-n1nnnc1SCC(=O)NC(=O)Nc1ccc2c(c1)OCO2 16619925 PGBVHXDAOUWNND-UHFFFAOYSA-N 412.431 2.140 0 40 HEAB CC(C)C(=O)N1CCC(c2cc3nc4c(c(O)n3n2)CCN(C(=O)C(C)C)C4)CC1 19085227 HEMIDRRPFDPQLC-UHFFFAOYSA-N 413.522 2.338 0 40 HEAB Cc1nc([C@@H]2CCN(C(=O)Cc3ccc(N(C)C)cc3)C2)nc2c1CCC(=O)N2C 19738793 CRBFDODBNGFXIE-QGZVFWFLSA-N 407.518 2.319 0 40 HEAB COC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(C)c1 20009157 GZSRHDXBOSMQPC-VQIMIIECSA-N 420.531 2.044 0 40 HEAB C[C@H]1C[C@@H](C)CN(Cc2csc(NC(=O)Cn3nnc4ccccc4c3=O)n2)C1 22295858 KMUFFYDTCPJKBS-OKILXGFUSA-N 412.519 2.365 0 40 HEAB CCn1c(C)cc(O)c([C@H](c2ccc(Cl)cc2)N2CCN(CCO)CC2)c1=O 22697063 MVFPHJPGAMRSIP-FQEVSTJZSA-N 405.926 2.235 0 40 HEAB COc1ccc(NC(=O)[C@@H](C)NC(C)=O)cc1NS(=O)(=O)c1ccc(F)cc1 22699931 LXUWCVPPYXXGEP-LLVKDONJSA-N 409.439 2.098 0 40 HEAB O=C(NC[C@H](c1cccc2ccccc12)N1CCOCC1)C(=O)Nc1ccncc1 23107673 CTSBQLGQEPCVLR-OAQYLSRUSA-N 404.470 2.363 0 40 HEAB O=S(=O)(c1ccccc1F)N1CCN(Cc2nnc(-c3ccccc3)o2)CC1 23873425 DDNLQXCVKGXNIU-UHFFFAOYSA-N 402.451 2.382 0 40 HEAB COc1ccc([C@H](CNC(=O)Cn2nc(O)c3ccccc3c2=O)N2CCCC2)cc1 25778249 IKTRVBAQJFVCAU-FQEVSTJZSA-N 422.485 2.064 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)NCCCOC(C)C)cc1 32731287 XMFQRXYZWZNBIC-GOSISDBHSA-N 400.541 2.320 0 40 HEAB CCn1c(=O)c2ccccc2n2c(CNc3ccccc3C(=O)NCCOC)nnc12 32770292 CGUCBSOTGLEGLE-UHFFFAOYSA-N 420.473 2.052 0 40 HEAB O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1 35485176 BQPDFKRISBYVCV-OALUTQOASA-N 407.470 2.102 0 40 HEAB biogenic COC(=O)c1ccc(C(=O)Nc2nnc(Cc3ccc(S(C)(=O)=O)cc3)o2)cc1 35588418 YUZCOORRYMPCCX-UHFFFAOYSA-N 415.427 2.103 0 40 HEAB COc1ccc(Cc2nnc(NC(=O)Cn3cnc4ccccc4c3=O)s2)cc1 36358087 ABJDFYYQJCHFQM-UHFFFAOYSA-N 407.455 2.486 0 40 HEAB CCN(C(=O)[C@H](C)Sc1nnc([C@@H]2CCS(=O)(=O)C2)n1C)C1CCCCC1 36395456 RENNMMAYVVLMIG-UONOGXRCSA-N 414.597 2.379 0 40 HEAB Cc1nn(C)c(C)c1-c1cc(C(=O)N(C)Cc2ccnn2C)c2c(C)nn(C)c2n1 36612070 HXVBRFJTLALWQG-UHFFFAOYSA-N 406.494 2.300 0 40 HEAB CCCc1c(C(=O)NCc2cccnc2N2CCOCC2)[nH]c(C)c1C(=O)OC 40153807 DALQMULUIHZWEW-UHFFFAOYSA-N 400.479 2.224 0 40 HEAB Cc1ccc2nc(C)cc(C(=O)NCCS(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2c1 48234663 KFBDXTWLEQPJPP-HZPDHXFCSA-N 405.520 2.020 0 40 HEAB COC(=O)COc1ccc(NS(=O)(=O)c2cc(C(=O)OC)ccc2C)c(C)c1 55677778 OCMVPAMSZTWHIL-UHFFFAOYSA-N 407.444 2.443 0 40 HEAB O=C(NCc1cccc2c1OCO2)[C@H]1CS[C@H](Cc2ccccc2F)C(=O)N1 84502428 BCQPATILAPZAAX-NVXWUHKLSA-N 402.447 2.014 0 40 HEAB C[C@H](CCNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)[S@@](C)=O 89895522 CVRDEDCDLDKTJX-YYUOZPCZSA-N 400.547 2.436 0 40 HEAB Cn1cc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(SC(F)F)cc3)C2=O)cn1 89914325 JDDACMFPYDRUDV-KRWDZBQOSA-N 409.418 2.141 0 40 HEAB CCOC(=O)c1cc2c([nH]c1=O)C[C@@H](c1ccc(OC)c(OC)c1OC)CC2=O 95117707 FGAYVUVMXONIGG-LLVKDONJSA-N 401.415 2.490 0 40 HEAB O=C(C[C@H]1NC(=O)c2ccccc21)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2 96115495 CWMFZNHYKHYNEK-MSOLQXFVSA-N 404.426 2.057 0 40 HEAB biogenic CNC(=O)[C@@]12CCC3(CCN(C(=O)NCc4cccc(OC)c4)CC3)[C@@H]1CN(C)C2 96143838 ABQQREZQUDABCL-WMZHIEFXSA-N 414.550 2.075 0 40 HEAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 139276485 COCMFMBNEAMQMA-HLRDCWGKSA-N 424.578 2.420 0 40 HEAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCO)cc1OC 206598108 MVQBEJAAPCRYJF-UHFFFAOYSA-N 421.500 2.198 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N1CCc2ccccc2C1 220009243 XPKVLYAEBJIWTM-UHFFFAOYSA-N 413.543 2.130 0 40 HEAB CN1CCOc2ccc(NC(=O)CCc3ccc(S(C)(=O)=O)cc3)cc2C1=O 225615501 OWEGQIRLFLWMRT-UHFFFAOYSA-N 402.472 2.126 0 40 HEAB O=C(O)c1cc(S(=O)(=O)Nc2ccc(OCCOCCO)cc2)ccc1Cl 226856307 WCPGICIGZTYTLL-UHFFFAOYSA-N 415.851 2.227 0 40 HEAB O=C(Cn1ccc(O)nc1=O)N1CCCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1 257249057 JGMXNSVHMDMGTR-QGZVFWFLSA-N 412.421 2.421 0 40 HEAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3C)C2)cc1 408672738 ZTETUUXAESSJSP-INIZCTEOSA-N 410.426 2.316 0 40 HEAB CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3ccccc3Cl)CC2)CC1 408972761 WOPPXAZEDDUWQF-UHFFFAOYSA-N 407.898 2.493 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c(C)c1 575424390 KWUKQEUCMQTQDM-QGZVFWFLSA-N 422.528 2.021 0 40 HEAB O=C(Nc1ccc(C(=O)N2CCC[C@]3(CCN3CC(=O)N3CCCC3)C2)cc1)C1CC1 585101748 DOEILXYRUNKCCP-DEOSSOPVSA-N 424.545 2.338 0 40 HEAB O=C(CCc1ccccc1)N1CC[C@](O)(CN2CCC(C(F)(F)F)CC2)[C@@H](O)C1 585286184 WUKLYVJQALPMOE-ICSRJNTNSA-N 414.468 2.218 0 40 HEAB CCc1ccc(N2CN=c3s/c(=C4/C(=O)Nc5c(C)cc(C)cc54)c(=O)n3C2)cc1 2232310 UEQPLXNFTPDJTJ-CZIZESTLSA-N 418.522 2.295 0 40 HEAB CC(C)n1nc(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2c1=O 3555592 WEDFKVOVKPQXDK-UHFFFAOYSA-N 414.487 2.480 0 40 HEAB CCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1 4993041 CKXJGQQVKCZCKB-UHFFFAOYSA-N 420.311 2.457 0 40 HEAB Cc1cc(C)cc(N2CN=c3s/c(=C4\C(=O)Nc5ccc(C)cc54)c(=O)n3C2)c1 5066506 CYDPGOVFEBQUFV-HNENSFHCSA-N 404.495 2.041 0 40 HEAB COc1ccc(C(=O)Nn2cc3c(c2-c2ccc(C)cc2)c(=O)n(C)c(=O)n3C)cc1 5350257 DXXWBHMTRMMOGA-UHFFFAOYSA-N 418.453 2.407 0 40 HEAB Cc1cccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)c1 5570548 VNEUNPDUGPWXNG-UHFFFAOYSA-N 410.879 2.499 0 40 HEAB O=C(OCCc1ccccn1)[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc12 6189724 IAEDOIQLYMWJCX-OAHLLOKOSA-N 418.500 2.025 0 40 HEAB CS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc4n3CCCCC4)ccc21 6587599 SRZXYDGLXRJDDO-UHFFFAOYSA-N 406.533 2.302 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 6784505 SJXUZJWFKZELMY-UHFFFAOYSA-N 421.544 2.293 0 40 HEAB Cc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 7723216 HHQDVNNTOXFLRT-UHFFFAOYSA-N 406.479 2.436 0 40 HEAB COc1ccc(C(=O)N[C@@H](CN(C)C)c2ccccc2)cc1S(=O)(=O)NC1CC1 7818170 OPPMZYGHMDSNPK-SFHVURJKSA-N 417.531 2.169 0 40 HEAB O=C(Nc1ccnn1Cc1ccco1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 7987583 WZSAMJALFGAOKG-AWEZNQCLSA-N 408.414 2.287 0 40 HEAB COC(=O)c1ccccc1NC(=O)c1ccc(OC)c(S(=O)(=O)NC(C)C)c1 8475914 URRWITZNKOEWSV-UHFFFAOYSA-N 406.460 2.421 0 40 HEAB CN1C(=O)[C@@]2(c3ccccc31)N(c1cccc(C(F)(F)F)c1)C(=O)CS2(=O)=O 8597522 VOZVDLQACCQIKY-KRWDZBQOSA-N 410.373 2.296 0 40 HEAB NC(=O)c1ccsc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1N 8981004 WWUQMPXMERPZDF-UHFFFAOYSA-N 408.896 2.204 0 40 HEAB O=C(Nc1ccc(F)c(F)c1)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1 12030025 MPOVERCFJOZILY-AWEZNQCLSA-N 415.439 2.178 0 40 HEAB CC(=O)N1CCCN(C(=O)C2CCC3(CC2)CN(C)C(=O)c2ccccc2O3)CC1 12087223 ZDTBAVFFMNCLBA-UHFFFAOYSA-N 413.518 2.161 0 40 HEAB COc1ccc(CCNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1OC 12198382 XCJMUEKQVSKSGY-UHFFFAOYSA-N 404.488 2.352 0 40 HEAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CNC1CCC(O)CC1 12595652 WPDCTKNDCMIHRT-UHFFFAOYSA-N 421.538 2.152 0 40 HEAB CC(C)CNC(=O)NC(=O)COC(=O)c1nccnc1-c1nc2ccccc2s1 13001937 SEWINJKHCFDNQG-UHFFFAOYSA-N 413.459 2.392 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccc2c(c1)OCO2 13144098 SOZSQNKMDVZUMD-UHFFFAOYSA-N 422.528 2.231 0 40 HEAB Cc1cc(S(=O)(=O)NCCCOC(C)C)c(C)n1S(=O)(=O)c1ccccc1 13586013 RACPCUZGUZRJSF-UHFFFAOYSA-N 414.549 2.435 0 40 HEAB CCN1CCC(NC(=S)Nc2sc(C(=O)N(C)C)c(C)c2C(=O)OC)CC1 13783958 WZWMFJAPESIBJS-UHFFFAOYSA-N 412.581 2.316 0 40 HEAB COc1ccc(-c2cc(=O)n(CC(=O)NCCc3ccc(OC)c(OC)c3)cn2)cc1 13807151 VVONELMFGXGESQ-UHFFFAOYSA-N 423.469 2.295 0 40 HEAB Cn1nc(C(=O)N2CCCC2)c2c1CC[C@H](N1CCN(c3ccc(F)cc3)CC1)C2 14748351 GUNJDMIVEKRVRS-IBGZPJMESA-N 411.525 2.475 0 40 HEAB Cc1csc2c([C@H]3CCCN(C(=O)CN4C(=O)NC(C)(C)C4=O)C3)nc(C)n12 19240423 XINWTCXTUXFIQD-ZDUSSCGKSA-N 403.508 2.049 0 40 HEAB CC(C)C(=O)N1CCC(c2nc([C@@H]3CCCN(C(=O)[C@@H]4C[C@@H]4C)C3)cc(=O)[nH]2)CC1 19463204 QBSCHBALMCVDRS-CGTJXYLNSA-N 414.550 2.494 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(OC)c(OC)c2)cc1C 20016151 STASMAVMMGEQOD-CQSZACIVSA-N 422.503 2.004 0 40 HEAB COc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccc(=O)n(Cc3ccccc3)n2)cc1 21251290 VTNCCBFVGJBPRP-INIZCTEOSA-N 421.453 2.162 0 40 HEAB COc1ccc(NC(=O)Cn2ccn(-c3ccccc3OC)c(=O)c2=O)cc1Cl 22725380 MYJYOEJTINUOFC-UHFFFAOYSA-N 415.833 2.309 0 40 HEAB CCCCNC(=O)CN1CCN(CC(=O)Nc2ccc(C(F)(F)F)cc2)CC1 23324219 RECNPCWOKMSDQP-UHFFFAOYSA-N 400.445 2.178 0 40 HEAB Cc1cc2n(CC(=O)Nc3ccc(C(=O)N(C)C)cc3)c(=O)c3ccccc3n2n1 32909175 XDOATKBFWKPBTA-UHFFFAOYSA-N 403.442 2.298 0 40 HEAB NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 35400158 SLLPZULZTUTRFF-UXHICEINSA-N 421.497 2.034 0 40 HEAB O=C1NC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N=C1c1cccc(F)c1 35432591 CHVOKBOASVLXDP-UHFFFAOYSA-N 405.426 2.065 0 40 HEAB Cc1ccc2c(c1)C(=O)N(CCC(=O)Nc1ccn(CCc3ccccn3)n1)C2=O 51417399 GNJDEGTYUFODCK-UHFFFAOYSA-N 403.442 2.454 0 40 HEAB COc1ccccc1-n1ccn(CC(=O)Nc2ccc(Cl)cc2F)c(=O)c1=O 67256335 XYODEACHVBGULD-UHFFFAOYSA-N 403.797 2.439 0 40 HEAB COC(=O)c1nc(NC(=O)CCn2nnc3ccccc3c2=O)sc1C(C)C 72400557 OPXZJFBUUQINFZ-UHFFFAOYSA-N 401.448 2.187 0 40 HEAB O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCCO 85878017 YGHPDMUNEZSKTP-UHFFFAOYSA-N 416.481 2.463 0 40 HEAB biogenic O=C(NCc1ccccn1)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1 95480569 OOUVUZYEPRGPHH-LLVKDONJSA-N 414.263 2.390 0 40 HEAB CC(C)(O)c1cn(C2CN(C(=O)/C=C/c3cc(Cl)c4c(c3)OCCO4)C2)nn1 95998139 UNYXXVFWSGLHRI-ONEGZZNKSA-N 404.854 2.027 0 40 HEAB COC(=O)c1cccc(NC(=O)[C@@H](C)N(c2cccc(OC)c2)S(C)(=O)=O)c1 220175737 MZBWQZXOKCTSJD-CYBMUJFWSA-N 406.460 2.275 0 40 HEAB COCc1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c1 224035499 IEFXPYBGHGJQNK-UHFFFAOYSA-N 420.487 2.115 0 40 HEAB NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225550760 GTXZIXMSULIDBW-CYBMUJFWSA-N 421.906 2.478 0 40 HEAB CCc1nc(C)c(CN2CCO[C@](COc3cccc(Cl)c3)(CC(N)=O)C2)[nH]1 257246128 ISPGAKLOAWBTJZ-HXUWFJFHSA-N 406.914 2.459 0 40 HEAB CO[C@H]1CCN(CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)C[C@]12CCCO2 257263181 LOTQOUGSBSQGTO-FXAWDEMLSA-N 418.519 2.463 0 40 HEAB CNC(=O)c1ccc(-c2cccc([C@H]3CN(C(=O)c4oc(C)nc4C)CCO3)n2)cn1 257284320 PCFITWFDQNEMFV-LJQANCHMSA-N 421.457 2.322 0 40 HEAB CN(CC(=O)N1CCC2(CC1)C[C@@H](O)[C@H](c1ccccc1)N(C)C2=O)C1CCCC1 257292856 QNFKNCFHEBAKFR-IRLDBZIGSA-N 413.562 2.434 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3[C@H](C(C)C)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 504566790 CWCVBOZHIWSQNV-KEXUJGGDSA-N 405.454 2.276 0 40 HEAB biogenic COc1cc(OC)cc(C(=O)N2CCC3(CC2)CO[C@@H](CN2CCC(O)CC2)C3)c1 585104245 OQRHTKIJRVEBMO-OAQYLSRUSA-N 418.534 2.172 0 40 HEAB O=c1cc2c(nn1CC1CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC1)CCC2 585501438 FEDPEIRIMCZPGK-UHFFFAOYSA-N 419.411 2.105 0 40 HEAB Cc1cc(OCC2CCN(S(=O)(=O)c3ccc4oc(O)nc4c3)CC2)ncn1 1565519688 WOURZSRYRHKEQV-UHFFFAOYSA-N 404.448 2.112 0 40 HEAB Cc1nc(N2CCOCC2)cc(N2CCN(c3cc(C(F)(F)F)ccn3)CC2)n1 1888875668 PQURNKWISZRUJG-UHFFFAOYSA-N 408.428 2.362 0 40 HEAB Cc1cn2nc(OCC3CCN(C(=O)Cn4nnc5ccccc54)CC3)ccc2n1 1888928840 OQZGMMYJUGBYEJ-UHFFFAOYSA-N 405.462 2.100 0 40 HEAB O=C1N[C@@H]2CCN(S(=O)(=O)N3CCCC3)C[C@@H]2CC=CCCOc2ccccc21 2037843760 HYVAOEJPUOLULZ-PKOBYXMFSA-N 419.547 2.176 0 40 HEAB O=C(CSc1nc2ccccc2o1)N1CCN(S(=O)(=O)c2ccccc2)C1 1424178 SFKFSRLUZDMBLJ-UHFFFAOYSA-N 403.485 2.411 0 40 HEAB O=C(N[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCN(C(=O)c2ccco2)CC1 4374282 QFFRQNZBPQPFPI-HNNXBMFYSA-N 416.865 2.206 0 40 HEAB COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCc4cccnc4)ccc3c2=O)cc1 4766442 UTBIDSJKZDOVAN-UHFFFAOYSA-N 416.437 2.072 0 40 HEAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1cccc(F)c1 4944009 KVHZXKCFAZIGBF-UHFFFAOYSA-N 408.451 2.173 0 40 HEAB CN(C)S(=O)(=O)c1cccc(COC(=O)C2=NN(c3ccccc3)C(=O)CC2)c1 6085261 YOHBZTLEHAFYES-UHFFFAOYSA-N 415.471 2.163 0 40 HEAB COc1ccc(N(C)S(=O)(=O)c2csc(C(=O)NC[C@@H]3CCCO3)c2)cc1 6681363 XZMPSZWSUVBQIE-HNNXBMFYSA-N 410.517 2.491 0 40 HEAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)NC2(CCCCC2)C1=O 7287498 BVWQWRLYVHLNMT-UHFFFAOYSA-N 401.463 2.061 0 40 HEAB COc1cccc(CN(C)CC(=O)N2CCN(C(=O)c3cccs3)CC2)c1OC 7606074 UCYBHJNPSPWEQA-UHFFFAOYSA-N 417.531 2.182 0 40 HEAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 7777203 QZNMTBQWJOXUPW-IBGZPJMESA-N 411.477 2.339 0 40 HEAB Cc1cc(C)n(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)n1 9054318 ZRFJSVAVWXAPEY-MRXNPFEDSA-N 410.565 2.169 0 40 HEAB COc1ccc(S(=O)(=O)NCCC(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1 9343218 NICBIXOTEROOPI-UHFFFAOYSA-N 424.475 2.028 0 40 HEAB Cc1cc(NC(=O)[C@@H](C)Sc2nnc(N3CCCC3)n2C[C@H]2CCCO2)no1 10877629 IHUGYNDNWVCXMF-ZIAGYGMSSA-N 406.512 2.473 0 40 HEAB Cc1cc(-c2nnc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)o2)nn1C 11693831 DHFMHDIXZWLKJA-UHFFFAOYSA-N 409.855 2.234 0 40 HEAB CC[C@@H](C)N(C(=O)COC(=O)c1nc(Cl)ccc1Cl)[C@H]1CCS(=O)(=O)C1 11710751 ZVFWWTAOIUUKFZ-MNOVXSKESA-N 423.318 2.359 0 40 HEAB O=C(O[C@@H]1CCCCN(C(=O)c2ccc(F)cc2)C1=O)c1n[nH]c(=O)c2ccccc12 12974300 FRHPDSRTYNBGHH-QGZVFWFLSA-N 423.400 2.441 0 40 HEAB Cc1ccc(-n2nc(C)c(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)c2C)cc1 13011475 IISLZYZMFNLKMH-UHFFFAOYSA-N 403.442 2.439 0 40 HEAB CS(=O)(=O)N1CCCc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc21 13580447 KZMKYWGOEPGPEZ-UHFFFAOYSA-N 413.543 2.357 0 40 HEAB CC[C@@]1(C)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)C1=O 14066999 VXFXAAQJFKCWFO-BFUOFWGJSA-N 401.492 2.185 0 40 HEAB CCOc1ncccc1C(=O)O[C@H](C)C(=O)NC(=O)Nc1ccc2c(c1)OCCO2 15699851 IRSUZMYNFLWBKI-GFCCVEGCSA-N 415.402 2.145 0 40 HEAB COc1ccccc1N1CCN(C(=O)c2ccc(=O)n(Cc3ccc(F)cc3)n2)CC1 16848158 UGICDPICNQDRQC-UHFFFAOYSA-N 422.460 2.402 0 40 HEAB O=S(=O)(NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1)c1ccc(Cl)cc1 19819805 GNCYBMPDKSSLQW-QGZVFWFLSA-N 424.906 2.421 0 40 HEAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCOCC1 20080147 JGHCVLLEMFAMAW-GOSISDBHSA-N 412.494 2.090 0 40 HEAB O=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(Cc2ccccc2)CC1 23804813 DTFIRYQAMPVHER-LJQANCHMSA-N 421.497 2.155 0 40 HEAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)c1ccc2c(c1)nnn2CC 23892782 ICGITGZWKKLXTE-UHFFFAOYSA-N 408.462 2.041 0 40 HEAB CCOc1c(Cl)cc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1OC 25196585 NKNBJGZZNYZETC-UHFFFAOYSA-N 409.914 2.128 0 40 HEAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCC[C@@H]1Cc1ccccc1 25518347 KFJXOWVUNFVXHE-OAQYLSRUSA-N 403.482 2.292 0 40 HEAB C[C@H](C(=O)Nc1cccc(NC(=O)c2cccc(OCC(N)=O)c2)c1)n1cccn1 27095191 AADPNVUFFLTZMG-CQSZACIVSA-N 407.430 2.199 0 40 HEAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccccc2OC)cc1C 28209960 ZFHJULZUBJICNX-INIZCTEOSA-N 418.471 2.331 0 40 HEAB COC(=O)c1ccc(CN(C)C(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)cc1 30208645 QTEVLAIYGSFPCE-UHFFFAOYSA-N 401.463 2.029 0 40 HEAB O=C(N1CCN(S(=O)(=O)c2ccccc2)CC1)C1(c2ccccc2)CCOCC1 32670431 BICDSJUKTBJLCG-UHFFFAOYSA-N 414.527 2.268 0 40 HEAB O=C(NC1CCN(C(=O)Nc2ccccc2)CC1)[C@@H]1CC(=O)N(Cc2ccco2)C1 32904637 PDFYBFAPQYYLGZ-MRXNPFEDSA-N 410.474 2.441 0 40 HEAB CCn1c(=O)[nH]c(=O)c2cc(C(=O)N(C)Cc3ccccc3C(F)(F)F)cnc21 32908762 LYBYMOIGKHPSQY-UHFFFAOYSA-N 406.364 2.396 0 40 HEAB CN(C)S(=O)(=O)c1ccc(COC(=O)CCc2nc(-c3ccc(F)cc3)no2)o1 32934820 DCQDHAAWDPGSOX-UHFFFAOYSA-N 423.422 2.395 0 40 HEAB O=C(NC1CC1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 35262641 SWGKCGGOLAMSKZ-FQEVSTJZSA-N 417.506 2.152 0 40 HEAB CCOC(=O)N1CCN([C@@H]2CC(=O)N(c3ccc(Cl)cc3Cl)C2=O)CC1 36634020 JVSDTGKURFKONW-CQSZACIVSA-N 400.262 2.399 0 40 HEAB CCn1nc(C(=O)Nc2ccc(OC)c(NS(C)(=O)=O)c2)c2ccccc2c1=O 40052616 LJUSNUUGSASWBY-UHFFFAOYSA-N 416.459 2.049 0 40 HEAB NS(=O)(=O)c1ccc(CNC(=O)Cc2csc(-c3cccc(F)c3)n2)cc1 40162097 JCORISNVHZEWAB-UHFFFAOYSA-N 405.476 2.456 0 40 HEAB O=C(Nc1nnc(C2CC2)s1)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1 44892711 CBGWPHVHBWMFCH-HNNXBMFYSA-N 401.492 2.007 0 40 HEAB CN(CC(=O)N1CCCC1)C(=O)[C@@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 47793093 ZMICXOAWCFKSNZ-OAHLLOKOSA-N 411.424 2.135 0 40 HEAB COc1ccc(C[C@@H](CO)CNC(=O)Nc2nncc(-c3ccccc3)n2)cc1O 72304712 UWEAEQZYASPMDP-OAHLLOKOSA-N 409.446 2.226 0 40 HEAB COc1ccc(CN2CCN(C(=O)C(=O)NC3CC3)CC2)cc1SC(F)(F)F 72304861 JSDPAXUQHNPZTB-UHFFFAOYSA-N 417.453 2.230 0 40 HEAB Cn1cc(-c2ccncc2)c(-c2cccc(CNC(=O)[C@@H]3CCS(=O)(=O)C3)c2)n1 72344988 OOPLFTLYULAIQH-GOSISDBHSA-N 410.499 2.200 0 40 HEAB COc1ccc(N2CCC[C@@H](C(=O)Nc3cc(OC)c(OC)c(OC)c3)C2)nn1 95474492 MECMOEUECSPMTR-CYBMUJFWSA-N 402.451 2.366 0 40 HEAB CN(C)C(=O)N1CC[C@H](c2nnc3ccc(C(=O)NCCc4cccs4)cn23)C1 96156263 KSGRLJBTXFMDLC-AWEZNQCLSA-N 412.519 2.234 0 40 HEAB Cc1ccc(C)c(C(=O)COC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1 100748173 BIPDLCDLDZHSGG-UOLDHBSMSA-N 407.466 2.473 0 40 HEAB Cc1ncn(CC(=O)N2CCC[C@H](Cc3nc(-c4ccsc4)no3)C2)c(=O)c1C 220917760 CZSQBUDSANNXGR-OAHLLOKOSA-N 413.503 2.453 0 40 HEAB CCOc1ccc(OCC)c(S(=O)(=O)NCc2nccc(N3CCCC3)n2)c1 224155822 XOXXHJPRSBTPAI-UHFFFAOYSA-N 406.508 2.353 0 40 HEAB O=C(Nc1ccc(Cl)cc1)N1CCN(c2cc(N3CCOCC3)cnn2)CC1 224321612 VGUNHTAWPOTZOI-UHFFFAOYSA-N 402.886 2.321 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(F)cc2F)cc1OC 409391376 NUPMANCJGOQABL-SNVBAGLBSA-N 400.403 2.288 0 40 HEAB O=C(CN1C[C@H](CO)Cc2ccccc21)NCc1ccc(C(=O)N2CCCC2)cc1 644698241 DHMQTLDVYQEBDN-LJQANCHMSA-N 407.514 2.210 0 40 HEAB CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@]12C(=O)Nc1ccc(C)cc12 632402 YGPIYBCTUVLYLX-QHCPKHFHSA-N 418.405 2.465 0 40 HEAB CCOC(=O)Cn1nnnc1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 926237 MYEUWPMHIJSEMQ-UHFFFAOYSA-N 424.505 2.331 0 40 HEAB COc1ccc(CNC(=O)CSc2nnnn2-c2ccc(OC)cc2OC)cc1 932224 ZHUOFZFMDMHQSW-UHFFFAOYSA-N 415.475 2.097 0 40 HEAB CCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1 2055872 PMEGARMSYGNTDY-AWEZNQCLSA-N 418.519 2.146 0 40 HEAB CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1 2634598 URVQITGLPIRXNO-UHFFFAOYSA-N 419.459 2.456 0 40 HEAB COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cn(-c2ccccc2)nc1-c1cccs1 3331701 MQJAWOGFYBVHEQ-MRXNPFEDSA-N 424.482 2.105 0 40 HEAB Cn1c(SCC(=O)NCc2ccccc2)ncc(C(=O)Nc2ccccc2)c1=O 4376118 DUOQZOAZHWHPCS-UHFFFAOYSA-N 408.483 2.441 0 40 HEAB COc1cc(F)c(S(=O)(=O)N2CCO[C@@H](COc3ccccc3)C2)cc1OC 4751746 USLHFFOJKNCRIU-OAHLLOKOSA-N 411.451 2.311 0 40 HEAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)C1=O 4787366 PXGNCGAMJMKQIX-SBUREZEXSA-N 421.453 2.376 0 40 HEAB CC[C@@H](C)N(C(=O)COC(=O)Cc1coc2cc(O)ccc12)[C@H]1CCS(=O)(=O)C1 4919763 NMCDVYLAZUGKGF-HIFRSBDPSA-N 423.487 2.038 0 40 HEAB Cc1cccc(Cn2c(=O)c3c(nc4n3CCCN4Cc3ccco3)n(C)c2=O)c1 5460846 AQCFSAWWSYNYNV-UHFFFAOYSA-N 405.458 2.257 0 40 HEAB COC(=O)c1ccc(OC)cc1OCC(=O)NCCc1ccc(OC)c(OC)c1 5473467 HKGCCWQPBISZHB-UHFFFAOYSA-N 403.431 2.237 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)[C@H]1[C@@H]2C=C[C@@]3(CN(CCc4ccccc4)C(=O)[C@H]13)O2 6764445 IVKMPXCBBGKRGU-FVLCUVFVSA-N 418.449 2.379 0 40 HEAB CCN1CCN(C(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)CC1 6953412 AYFCKDGREDYXBB-UHFFFAOYSA-N 401.532 2.431 0 40 HEAB C[C@H]1c2cccn2CCN1CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 8313335 DTVMCQYJBOMGRH-INIZCTEOSA-N 402.520 2.288 0 40 HEAB CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N1CCN(C(=O)c2ccccc2)CC1 8404117 RUCXNMIYLYYPLD-QFIPXVFZSA-N 423.513 2.191 0 40 HEAB CNC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](CC(C)C)(c3ccccc3)C2=O)cc1 8734121 NMQLZTLLBAOQPE-HSZRJFAPSA-N 422.485 2.478 0 40 HEAB CCCCOc1ccc(C(=O)Nc2nnc(SCC(=O)NCC(=O)O)s2)cc1 8768996 XSKWPAHYZAPGBN-UHFFFAOYSA-N 424.504 2.262 0 40 HEAB CSCC[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCc1ccncc1 9749580 UIOPQNQMXMUQRB-PMXLPMHFSA-N 405.545 2.410 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)cc1 10657380 XEHQDISVAAAJKA-UHFFFAOYSA-N 407.400 2.134 0 40 HEAB COc1cc(CN2CCC(O)(c3ccccc3OC)CC2)ccc1OCC(N)=O 12293002 NKKHPFLKBNLLPL-UHFFFAOYSA-N 400.475 2.052 0 40 HEAB COc1ccc(S(=O)(=O)NC2CC2)cc1NCc1cc(=O)n2cc(C)ccc2n1 12522057 MEVITQMDNKQSKN-UHFFFAOYSA-N 414.487 2.064 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)NCc3ccccc3C)CC2)cc1 12857602 UZPZRWBJMZBVTM-UHFFFAOYSA-N 415.559 2.316 0 40 HEAB O=C(O)CCN1C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)c3sc(=O)[nH]c3S[C@H]2C1=O 16712717 FWFUBMTZVJRQNE-NQBHXWOUSA-N 424.887 2.156 0 40 HEAB O=C(CCn1ncc2c1CCCC2)N1CCN(c2nnc(C(F)(F)F)s2)CC1 19292235 SYHZOJYPTIVBCZ-UHFFFAOYSA-N 414.457 2.371 0 40 HEAB CCCOc1ccccc1-c1cc(C(=O)N2CCC3(CC2)NC(=O)N(C)C3=O)[nH]n1 19715587 JXHGWLPNHSVIRN-UHFFFAOYSA-N 411.462 2.022 0 40 HEAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)N1CCN(CC)CC1 20028750 SVCICTNIEJTBNL-AWEZNQCLSA-N 402.495 2.318 0 40 HEAB Cc1cc(C)n(-c2nc(N3CCN(CCO)CC3)c3c4c(sc3n2)CCCC4)n1 20479221 QVXJXWUUDWLYCN-UHFFFAOYSA-N 412.563 2.487 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)c1 23108152 PZXOXBKWNYBKQM-GOSISDBHSA-N 424.494 2.195 0 40 HEAB COCCNC(=O)Cn1nc2c(c1NC(=O)c1cc(Cl)ccc1OC)CSC2 23138998 IZAOREVFRMXANJ-UHFFFAOYSA-N 424.910 2.307 0 40 HEAB O=C(c1ccc2ncsc2c1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 23541652 BRLRQQCIHBBQNB-GOSISDBHSA-N 409.467 2.421 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 25264939 SUYDHDGTHOCIHI-RMKNXTFCSA-N 413.543 2.408 0 40 HEAB O=C1N[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)C(F)(F)F)[C@@](O)(c2ccccc2)N1 27753855 AXRMKSSAMFKQTR-RKVPGOIHSA-N 408.332 2.362 0 40 HEAB CCOC(=O)c1cccc(OC[C@H](O)CN2CCN(C(=O)c3cccs3)CC2)c1 32843153 ZUGPITPQBWBEAV-QGZVFWFLSA-N 418.515 2.123 0 40 HEAB Cc1nc2nc(SCC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)cn2c(C)c1C 32935017 LCOLBNTUARHYJV-INIZCTEOSA-N 424.592 2.418 0 40 HEAB C[C@@H](NC(=O)COc1ccccc1)C(=O)N1CCC[C@H]1c1nnc2n1CCCCC2 32970553 MNYYPXAMMSFIFW-AEFFLSMTSA-N 411.506 2.252 0 40 HEAB CCOc1ccc(N2C[C@@H](C(=O)N3C[C@@H](C(=O)OC)Oc4ccccc43)CC2=O)cc1 32983155 CIWYATMFMXOUCE-YWZLYKJASA-N 424.453 2.405 0 40 HEAB CCc1ccc(NC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(OC)cc2)cc1 33660086 SVGZEIZIXHQXHY-APWZRJJASA-N 404.488 2.020 0 40 HEAB CCN(C(=O)Cn1cccc(S(=O)(=O)N2CCC(C)CC2)c1=O)c1ccccc1 49409083 MZNZKNCADNSXCR-UHFFFAOYSA-N 417.531 2.322 0 40 HEAB O=C(CN1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1)N1CCCC1 57281350 XQLIOTFNCJZGAM-UHFFFAOYSA-N 402.502 2.436 0 40 HEAB O=C([C@@H]1CCN(c2ccccc2Br)C1=O)N1CCN2CCCC[C@@H]2C1 65475256 KNNBOSIAGUCNBE-CABCVRRESA-N 406.324 2.499 0 40 HEAB Cc1cc(-c2cnc(N3CCC[C@H](O)C3)nc2-c2ccc(N3CCOCC3)nc2)on1 72336999 GGEBIUYOQUPJOV-KRWDZBQOSA-N 422.489 2.300 0 40 HEAB COCCn1nc([C@H]2CCCN(C(=O)c3ccc(OC)cc3)C2)n(C2CC2)c1=O 77150350 UFHJTJRTANNQGF-INIZCTEOSA-N 400.479 2.055 0 40 HEAB COCCN1CC2(CCN(C(=O)c3sccc3C)CC2)[C@]2(CCN(C)C2=O)C1 96144255 TURNHCZAYLYNJE-OAQYLSRUSA-N 405.564 2.089 0 40 HEAB CCOC(=O)c1ccc(NC(=O)/N=c2\c3ccccc3[nH]c(=O)n2CCOC)cc1 101113659 LXMLRHCDLYVBTL-HKOYGPOVSA-N 410.430 2.286 0 40 HEAB CC(C)[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 101221840 ZMAKZFMWEFFWKA-YRFCBLNGSA-N 407.466 2.490 0 40 HEAB COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)NC[C@H]3C[C@H]4C=C[C@H]3C4)C2=O)cc1 108453982 LMEUFYHGZVSXGN-GNBUJSLZSA-N 411.502 2.267 0 40 HEAB COc1ccc(OC)c(N([C@H](C)C(=O)NCc2ccc(C)cc2)S(C)(=O)=O)c1 220210852 JREVZLOAJUQISD-OAHLLOKOSA-N 406.504 2.483 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cn2c3c(cccc3c1=O)CC2 225861096 HDPZXJKYVVTHNJ-UHFFFAOYSA-N 411.483 2.369 0 40 HEAB CO[C@H]1c2c(ccc(C(=O)N3CCOCC3)c2O)O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]12O 257315608 VCDDBWZKAOQGKB-RIWTYHDTSA-N 403.475 2.110 0 40 HEAB CC[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(F)cc1)S(C)(=O)=O 260903838 QMKPLFRGUITPFM-DLBZAZTESA-N 422.478 2.327 0 40 HEAB Cc1nc(CN2CCC[C@]3(CN(C(=O)C4CC4)C[C@H]3c3ccnn3C)C2=O)cs1 306145059 ZWFKDXBBQAZMDF-LAUBAEHRSA-N 413.547 2.330 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1ccc(F)cc1 408777314 YGCGZGWYJWOJSM-XGHXRCDJSA-N 423.469 2.332 0 40 HEAB Cn1cc(-n2cc(C(=O)N3CCC[C@@H]3c3cccc4c3OCCO4)ccc2=O)cn1 546167827 ZKHWDCOVPQHONU-GOSISDBHSA-N 406.442 2.320 0 40 HEAB COCCN(C)c1cnn([C@@H]2CCCN(c3ncnc4c(C)cccc34)C2)c(=O)c1 583621877 JZQOGRAWEVGAKH-QGZVFWFLSA-N 408.506 2.419 0 40 HEAB Cc1cnn(-c2cccc(N3CCN(c4ncc(Br)cn4)CC3)n2)c1 2298061995 FQZBPCDTBIMCDZ-UHFFFAOYSA-N 400.284 2.455 0 40 HEAB CCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 1812549 KXSQNNDUQDWLDA-LBPRGKRZSA-N 424.910 2.019 0 40 HEAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C(=O)N(C)C)cc2)C1=O 3462468 LWGDPNZBWXYTOX-JOCHJYFZSA-N 408.458 2.184 0 40 HEAB CCN(CC)C(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 4272515 BHLONMOZVZBQFZ-UHFFFAOYSA-N 419.547 2.296 0 40 HEAB COc1cccc(N2C[C@@H](NC(=O)N3CCN(c4ccccc4F)CC3)CC2=O)c1 4272607 MFVQLJCHHFSSGW-INIZCTEOSA-N 412.465 2.471 0 40 HEAB CCOC(=O)N1CCN2c3cc(Cl)ccc3CC3(C(=O)OC(C)(C)OC3=O)[C@@H]2C1 4915578 ZWDBCYLMIYPISW-HNNXBMFYSA-N 422.865 2.366 0 40 HEAB COCCNC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1C 4943987 LXTFIPCDNJJIGV-UHFFFAOYSA-N 418.515 2.278 0 40 HEAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NC(=O)NC1CCCC1 5168316 SQWYTVTWFXPRKD-KRWDZBQOSA-N 423.897 2.406 0 40 HEAB CCc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 6454230 PYEFRNKOEJVTCI-UHFFFAOYSA-N 402.516 2.469 0 40 HEAB CC(C)CCNC(=O)[C@@H]1[C@@H]2C(=O)N3[C@H](c4ccco4)CC(=O)[C@@H](C)[C@@H]3[C@]23C=C[C@H]1O3 6624299 ABSCUOCHZNHNMO-MFJHSCKCSA-N 412.486 2.243 0 40 HEAB biogenic N=c1sccn1CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 6888757 LMEDVBHVXFREQK-UHFFFAOYSA-N 400.913 2.106 0 40 HEAB CC[C@H](C)[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)C(=O)OC 7402890 DNJKSLDOMKSMLZ-MAUKXSAKSA-N 410.536 2.425 0 40 HEAB CS(=O)(=O)c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3F)c2)nn1 7428090 SBIYGPLOWGIBKF-UHFFFAOYSA-N 407.448 2.487 0 40 HEAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C(C)=O)N4N=Cc5ccccc5[C@H]4[C@@H]3C2=O)cc1 8770529 MLRNODBQBXSTEP-NCYKPQTJSA-N 401.422 2.357 0 40 HEAB COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(O)[nH]c(=O)n([C@H](C)c2ccccc2)c1=O 9130100 LGLPYAVKDHVDSW-PIGZYNQJSA-N 424.409 2.129 0 40 HEAB Cc1nnc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3F)n2C)s1 9263962 SMGOWDYUBLAKPZ-UHFFFAOYSA-N 421.483 2.026 0 40 HEAB CCc1ccc2c(c1)[C@]1(SC(NC(C)=O)=NN1C(C)=O)C(=O)N2Cc1cccnc1 9422382 DBCYHSQBDMIROV-NRFANRHFSA-N 423.498 2.346 0 40 HEAB COc1ccccc1NC(=O)CC[C@@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O 9483043 KRDXIBAZNNLVCI-HNNXBMFYSA-N 411.414 2.468 0 40 HEAB Cc1noc(C)c1CCNC(=O)[C@]1(Cc2cc([C@@H]3CCOC3)no2)CCCNC1 12366007 VWIRQQFQYMTLCA-IERDGZPVSA-N 402.495 2.055 0 40 HEAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)NCc1coc(-c2cccs2)n1 12800853 MWMTZIWCUGAXSQ-UHFFFAOYSA-N 416.484 2.148 0 40 HEAB CSc1nc(C)c(CCC(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)c(C)n1 12996928 XFTLFPPKDDNVQY-LLVKDONJSA-N 408.549 2.273 0 40 HEAB Cn1c(=O)c2c(nc3n(-c4ccncc4Cl)c(-c4ccccc4)cn23)n(C)c1=O 13618170 GIAGMQIZKHVVJK-UHFFFAOYSA-N 406.833 2.391 0 40 HEAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CSc1ncnc2sccc12 16806745 BMYDLNKHIXDILI-JTQLQIEISA-N 420.541 2.409 0 40 HEAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@H]1CCCN(C(=O)[C@@H](C)N3CCOCC3)C1)N2 19127299 JSXJJYRXQCTGEA-LTIDMASMSA-N 411.497 2.141 0 40 HEAB COc1cc(OC)c2cc(C(=O)N3CCC(O)(Cn4ccnc4C)CC3)n(C)c2c1 19287893 OQDHELKHPOSFLX-UHFFFAOYSA-N 412.490 2.368 0 40 HEAB CN1C[C@H](C(=O)N2CCO[C@@H](c3nc(-c4cccc(C(F)(F)F)c4)no3)C2)CC1=O 19587329 UYZRHNQWAFLQRV-TZMCWYRMSA-N 424.379 2.134 0 40 HEAB Cc1c(CC(=O)NCCN2CCOCC2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 20757184 ZKMVSOPJJDGAKK-UHFFFAOYSA-N 414.502 2.196 0 40 HEAB biogenic O=C(CN1CCC(O)CC1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 21581930 ZIFUIUOHUGPUGO-UHFFFAOYSA-N 408.546 2.404 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCCN([C@H](C)C(=O)Nc2ccc(F)cc2)CC1 22249002 NQPZRPXEIUPECQ-CQSZACIVSA-N 424.498 2.154 0 40 HEAB CCN1CCN(Cn2c(=S)n(CN3CCN(CC)CC3)c3ccccc32)CC1 22595973 SWIVNSADMQPDKL-UHFFFAOYSA-N 402.612 2.362 0 40 HEAB NC(=O)Cn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccco1 23347927 DKODUMIXXIHISW-UHFFFAOYSA-N 415.519 2.201 0 40 HEAB O=C(c1ccccc1-n1cnnn1)N1CCN(Cc2nc3ccccc3s2)CC1 23956837 KQNSTUOGFKNSGA-UHFFFAOYSA-N 405.487 2.230 0 40 HEAB Cc1ccc(C(=O)CSc2nc(=O)n([C@H]3CCS(=O)(=O)C3)c3c2CCC3)cc1 27794961 BBIHIXXBXPRLHN-HNNXBMFYSA-N 418.540 2.375 0 40 HEAB CN1CCN(C(=O)c2ccc(=O)n(CCOc3ccccc3)n2)[C@@H](c2ccccc2)C1 30030304 CBCIYWJFWMWXOS-JOCHJYFZSA-N 418.497 2.451 0 40 HEAB CN(C)C(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1 32639839 GFMLPFWBXPOEFH-CHWSQXEVSA-N 422.359 2.156 0 40 HEAB CCOC(=O)[C@H]1CCCN(S(=O)(=O)N(C)CCOc2ccccc2Cl)C1 32825677 TWWYOTNQKCXXLD-AWEZNQCLSA-N 404.916 2.171 0 40 HEAB CCOC(=O)N1CCN(CC(=O)Nc2ccccc2I)CC1 34891229 KFMYCKKSAFLQLK-UHFFFAOYSA-N 417.247 2.004 0 40 HEAB Cc1ccc(C2=NC3(CCN(S(=O)(=O)c4ccccc4F)CC3)NC2=O)cc1 35445304 WPCVYAIGJNZZLC-UHFFFAOYSA-N 401.463 2.234 0 40 HEAB Cn1c(C(=O)O)c([C@@H](C(=O)O)N2CCN(CCc3ccccn3)CC2)c2ccccc21 36359687 VMBOGOSWPKRASZ-NRFANRHFSA-N 422.485 2.258 0 40 HEAB COc1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c(OC)c1 38834680 YOHXSONEKLCDJA-QGZVFWFLSA-N 406.460 2.260 0 40 HEAB CCOC(=O)c1ccc(N2CCN(C(=O)Cc3sc(S)nc3C)CC2)nc1 40072300 BLCXVPIPIDXDOI-UHFFFAOYSA-N 406.533 2.203 0 40 HEAB CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cn1 44870753 XYUQKZKVGZFWFE-UHFFFAOYSA-N 403.504 2.244 0 40 HEAB Cc1noc(C)c1CN1CCN(C[C@@H](CC(=O)Nc2ccc(F)cc2)C(=O)O)CC1 61721758 OTCCTZPKIMYMOB-MRXNPFEDSA-N 418.469 2.278 0 40 HEAB O=C(CCNC(=O)OCc1ccccc1)NS(=O)(=O)N1CCCc2ccccc21 69416421 QCONIGJGTSBYJA-UHFFFAOYSA-N 417.487 2.117 0 40 HEAB COc1ccc(-c2ccc(=O)n(CN3CCn4nc(C(F)(F)F)nc4C3)n2)cc1 96125526 SXQCSGAXIDCNLX-UHFFFAOYSA-N 406.368 2.003 0 40 HEAB COCC(=O)N1CCC2(CC1)O[C@@H](C(=O)Nc1ccc(Cl)cc1)Cn1ccnc12 96144653 KMWDRABJGGOOLR-MRXNPFEDSA-N 418.881 2.038 0 40 HEAB O=C(O)c1ccc(NC[C@@H]2CCCO2)c(S(=O)(=O)NCCc2ccccc2)c1 217483490 CKYFVIZIVNXOFN-KRWDZBQOSA-N 404.488 2.497 0 40 HEAB CCn1c(=O)oc2cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c(Cl)cc21 223365785 VYIRKBPCPWVKEY-UHFFFAOYSA-N 410.835 2.475 0 40 HEAB Cc1ccc(CN(CC(=O)NCc2nc(-c3ccccc3)no2)S(C)(=O)=O)cc1 224169076 GAUJWAYJKYZYEX-UHFFFAOYSA-N 414.487 2.123 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)NCc2cccc(CN3CCCCC3)c2)CC1 224695302 CHTCBHTZNPPSNL-UHFFFAOYSA-N 407.580 2.350 0 40 HEAB O=S(=O)(Cc1noc2ccccc12)NCC1CCN(c2ncc(F)cn2)CC1 245170849 XJAXVGOSCLOHSC-UHFFFAOYSA-N 405.455 2.093 0 40 HEAB Cc1cc(NC(=O)COC(=O)[C@H]2[C@H]3C(=O)O[C@H]4C[C@H]2C[C@@H]43)ccc1Br 408667502 VQOKGLZFQPMMKC-MIXZUZKTSA-N 408.248 2.437 0 40 HEAB Cc1ccc(OCc2nn3c(C4CCN(S(C)(=O)=O)CC4)nnc3s2)cc1 1501040386 OSCNBJWGSIWXBG-UHFFFAOYSA-N 407.521 2.212 0 40 HEAB COc1ncc(CN2CCO[C@@]3(CO[C@@H](C(=O)NC4CCCCC4)C3)C2)cc1C 2056225354 MJQHLYXIEIMQEF-DENIHFKCSA-N 403.523 2.207 0 40 HEAB NS(=O)(=O)c1ccc(NC2=C(Cl)C(=O)N(c3ccccc3Cl)C2=O)cc1 812716 OPUMRKGDYCGYIF-UHFFFAOYSA-N 412.254 2.423 0 40 HEAB CCNc1nc(NCC)nc(OCCNC(=O)COc2ccc(Cl)cc2C)n1 2266878 VCRXTNSWHHWUHR-UHFFFAOYSA-N 408.890 2.271 0 40 HEAB CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1 4325675 TXAJZZKGUNCVRN-MRXNPFEDSA-N 418.471 2.467 0 40 HEAB NC(=O)c1nc(-c2cccc(Cl)c2)nc2c1[nH]c(=O)n2-c1ccc2c(c1)OCO2 4518795 RQCFJCAWLUCYKJ-UHFFFAOYSA-N 409.789 2.257 0 40 HEAB CC1(C)Cc2c(sc3c2c(=O)n(CC(=O)O)c(=O)n3Cc2ccc(F)cc2)CO1 6719770 BTDGPSWGWMKJBU-UHFFFAOYSA-N 418.446 2.348 0 40 HEAB COc1cc(/C=C/C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)ccc1OC(F)F 7779472 NODVHXMNXIYFSB-BIENSFFJSA-N 410.417 2.160 0 40 HEAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 7831096 YJHVKIAYLLRYMJ-UHFFFAOYSA-N 404.879 2.445 0 40 HEAB CNS(=O)(=O)c1cc(NC(=O)CSc2nncn2-c2ccccc2)ccc1C 8211195 DBMQGDNQAWPTSO-UHFFFAOYSA-N 417.516 2.215 0 40 HEAB O=C(/C=C/c1cnc2ccccc2n1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9127590 GIROQDFFRZLPBL-CMDGGOBGSA-N 424.482 2.303 0 40 HEAB Cc1ccc(C2=NC3(CCN(CC(=O)NCc4ccc(F)cc4)CC3)NC2=O)cc1 9526743 ZEIHLVLAGMFCNE-UHFFFAOYSA-N 408.477 2.162 0 40 HEAB COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(F)cc3F)n2)cc1 9661025 FYXLWRXIPMNQLE-UHFFFAOYSA-N 421.425 2.176 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)NCCn1nc(-c2ccccc2)ccc1=O 9844443 SWURYBNSOBNDCO-UHFFFAOYSA-N 403.435 2.037 0 40 HEAB CN(C)c1nc(N)nc(COC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)n1 10650630 PPLHAQVIQJWIGO-UHFFFAOYSA-N 411.441 2.080 0 40 HEAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)NCCCCOc1ccccc1 11080298 GWNLXEBKAIAPDJ-UHFFFAOYSA-N 401.488 2.091 0 40 HEAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 11904489 PIEKNIPKKOJVBH-UHFFFAOYSA-N 400.865 2.207 0 40 HEAB O=c1[nH]c2ccc(S(=O)(=O)NC[C@@H]3CCCN(Cc4ccccc4)C3)cc2[nH]1 12239027 SSTLQVKLPHIXDI-INIZCTEOSA-N 400.504 2.047 0 40 HEAB CCc1cccc2c(CC(=O)N(CCN(C)C)[C@H]3CCS(=O)(=O)C3)c(C)[nH]c12 12276675 FFAWJQMHQUMQJE-KRWDZBQOSA-N 405.564 2.159 0 40 HEAB CC[C@H](C)[C@H](NC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)C(=O)O 13554940 AHJMCYLSIYEHME-BONVTDFDSA-N 410.452 2.405 0 40 HEAB COc1ccc(CCNC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)cc1 13689311 ZXVOQOKTGSJGOF-MRXNPFEDSA-N 417.531 2.103 0 40 HEAB COc1ccc(CNC(=O)[C@@H]2Cc3nc[nH]c3CN2Cc2ccc(C(=O)O)cc2)cc1 15676244 FNTOZSJBFPEUIE-NRFANRHFSA-N 420.469 2.360 0 40 HEAB biogenic,in-vitro COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21 16043095 WTRIPEXILBIFLU-QPXQOZNCSA-N 403.438 2.126 0 40 HEAB biogenic COc1ccc(S(=O)(=O)NCc2ccc(CN3CCOCC3)cc2)cc1OC 17333590 MFMQNDQGLVGQSR-UHFFFAOYSA-N 406.504 2.015 0 40 HEAB COc1ccc(CN2CCc3nc4cc(OC)c(OC)cc4c(=O)n3CC2)cc1O 19559759 GQYVIHACJQAGAU-UHFFFAOYSA-N 411.458 2.186 0 40 HEAB COc1ccc(CC(=O)NCc2cc(N(C)C)nc(-c3cccnc3)n2)cc1OC 19584513 TXRFSXGWAKAYEV-UHFFFAOYSA-N 407.474 2.481 0 40 HEAB Cc1cc2nc(CCNC(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)[nH]c2cc1C 19715308 HTMAFYZQLBJKKC-QHCPKHFHSA-N 419.485 2.306 0 40 HEAB CCOc1cccc2sc(-n3nc(C)cc3NC(=O)CN3C(=O)CCC3=O)nc12 21686183 YYMFBKAHUXWMRA-UHFFFAOYSA-N 413.459 2.277 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)Nc3ccc(N4CCN(C)CC4)cc3)CC2=O)c1 23025033 RNOMYYHJZUQIDS-KRWDZBQOSA-N 408.502 2.439 0 40 HEAB C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc1)CS2 23080214 PERGWUAPHQLKPX-VQIMIIECSA-N 423.560 2.254 0 40 HEAB CCCCn1cnc2c1c(=O)n(C[C@H](O)COc1ccccc1)c(=O)n2CCC 23873829 DZIOCVRGCPNLPO-INIZCTEOSA-N 400.479 2.010 0 40 HEAB Cc1ccccc1CN1CCN(C(=O)CN2CCN(c3ccccc3O)CC2)CC1 24178145 NMQAWEXGIDTQOS-UHFFFAOYSA-N 408.546 2.167 0 40 HEAB COc1cc(/C=C/C(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)cc(Cl)c1OC 25688021 NCZRKXGJSVOKTR-VOTSOKGWSA-N 423.941 2.429 0 40 HEAB CCOc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)c(=O)n1N 27752518 BTJGJCUQYVOSGH-UHFFFAOYSA-N 411.487 2.072 0 40 HEAB Cc1nn(C)c2ncc(NC(=O)CCNS(=O)(=O)c3ccc(Cl)cc3)cc12 32786963 QGZVRZGJJHGNIE-UHFFFAOYSA-N 407.883 2.237 0 40 HEAB O=C(CN1C(=O)C(=O)N(Cc2cccs2)C1=O)Nc1ccccc1OC(F)F 32814407 DXXMEADOEAMCNC-UHFFFAOYSA-N 409.370 2.279 0 40 HEAB COc1ccccc1OCC(=O)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 32859822 RDPBJSRIEMXGDI-HNNXBMFYSA-N 411.458 2.296 0 40 HEAB Cc1nc2c(c(C)c1CCC(=O)O[C@@H](C)C(=O)NC1CCCCC1)c(=O)[nH]n2C 32913699 RNASOGKQKRFEOQ-AWEZNQCLSA-N 402.495 2.192 0 40 HEAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(C)CC3)cc2)c1 34792969 LNEGAFUCYBXRCX-UHFFFAOYSA-N 417.531 2.257 0 40 HEAB O=S(=O)(c1ccccc1F)N1C[C@H]2CCCN2C[C@H]1Cn1nnc2ccccc21 36735043 JEFGUQIDXKWKJY-CVEARBPZSA-N 415.494 2.108 0 40 HEAB CSc1cccc(N2C[C@H](C(=O)NCCCN3C[C@H](C)O[C@@H](C)C3)CC2=O)c1 40086626 USNCGMBRXBULGC-YESZJQIVSA-N 405.564 2.377 0 40 HEAB CN(c1cccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1)S(C)(=O)=O 44838625 ASSDCUKDAUSNCQ-UHFFFAOYSA-N 423.516 2.010 0 40 HEAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1 44900918 DJKAYXWXYUUHQC-UHFFFAOYSA-N 416.503 2.308 0 40 HEAB O=C(Cn1cnc2ccc(F)cc2c1=O)N1CCC[C@H]1c1nnc2n1CCCCC2 46353455 ROAMOGIFCJSQPI-KRWDZBQOSA-N 410.453 2.217 0 40 HEAB C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(c2ccccc2O)CC1 57296895 SQVUOPJODVOWDZ-ZDUSSCGKSA-N 414.531 2.191 0 40 HEAB Nc1nc(N2CCN(c3ccccc3F)CC2)ncc1S(=O)(=O)c1ccccc1 67336218 RTRPPYLXYQLOLS-UHFFFAOYSA-N 413.478 2.357 0 40 HEAB Cc1cccc(C(=O)N2CCCN(CC3=NS(=O)(=O)c4ccccc4N3)CC2)c1 69946662 XBMVPXYCXXDBFJ-UHFFFAOYSA-N 412.515 2.356 0 40 HEAB CC(C)NC(=O)C[C@H](C)NC(=O)[C@@H](C)NC(=O)c1ccc(Br)s1 72297624 JBJNGPWUGMCSDJ-VHSXEESVSA-N 404.330 2.048 0 40 HEAB Cc1nc(C2CCN(C(=O)CCn3nccc3C)CC2)nc(N2CCOCC2)c1C 72337165 TWQJNYZIYJUISW-UHFFFAOYSA-N 412.538 2.231 0 40 HEAB CCn1cc(CN2CCc3nc(C4CCN(C(=O)C5CCC5)CC4)[nH]c(=O)c3C2)cn1 72398934 KIHOHHZMRCPUKU-UHFFFAOYSA-N 424.549 2.051 0 40 HEAB O=C(CSc1cc(N2CCSCC2)ncn1)N1CCN(c2ccccc2)CC1 90610129 CVLONETZGFLVDL-UHFFFAOYSA-N 415.588 2.471 0 40 HEAB CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1 95357444 XLZZSRCKDRWAFG-UHFFFAOYSA-N 414.481 2.419 0 40 HEAB COc1cccc(C[C@H](C(=O)NCc2ccc3c(n2)CCCC3=O)n2nnnc2C)c1 95467853 WZRUYINWVTYCIS-HXUWFJFHSA-N 420.473 2.004 0 40 HEAB O=C(CNC(=O)c1ccccc1)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 96018723 QONVKQUKMMMZTD-GHRIWEEISA-N 409.467 2.269 0 40 HEAB O=C(NCCCN1CCOCC1)[C@H]1Cc2ccccc2CN1Cc1ccc(O)cc1 199407469 QVAWNOKQIMOQHT-HSZRJFAPSA-N 409.530 2.158 0 40 HEAB COC(=O)c1ccc(N2C(=O)C[C@@H](SC(=S)N3C[C@H](C)O[C@H](C)C3)C2=O)cc1 215684606 PIHYJHDMCNFQJE-TYNCELHUSA-N 422.528 2.232 0 40 HEAB CCOc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1OCC 223733438 RMYXHSLVSBSVPD-UHFFFAOYSA-N 406.504 2.421 0 40 HEAB CCOC(=O)Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1 225842964 MFWMOHLPMHTGGL-UHFFFAOYSA-N 402.472 2.367 0 40 HEAB COC[C@@H]1CN(S(C)(=O)=O)CC12CCN(C(=O)C13CC4CC(CC(C4)C1)C3)CC2 306129994 ITPMAWFJLFAOPE-ONUXSRJRSA-N 424.607 2.349 0 40 HEAB CCN(CC)CCNC(=O)c1nc([C@H]2CCCN2C(=O)N(C)C)n2ccccc12 306131527 KHTXVPNGCBPHGX-QGZVFWFLSA-N 400.527 2.224 0 40 HEAB C[C@H]1CCS(=O)(=O)CCN1C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 508407283 QUDUOLBCHOIUIU-JTQLQIEISA-N 403.382 2.405 0 40 HEAB NC(=O)[C@@H]1CCCN(Cc2cccc(CNC(=O)N3CCC[C@H](n4ccnc4)C3)c2)C1 594991442 SCRQEACOIJHCNO-RTWAWAEBSA-N 424.549 2.127 0 40 HEAB NC(=O)c1cc(NC(=O)N2CCN([C@@H](CO)c3ccc(Cl)cc3)CC2)ccc1F 601844736 HAGPACGOKDEDLQ-SFHVURJKSA-N 420.872 2.461 0 40 HEAB O=C1CN2CCN(C(=O)C3CC3)C[C@@H]2COc2ccc(-c3cccnc3F)cc2N1 1772594438 AABSBUCINIBSSC-MRXNPFEDSA-N 410.449 2.141 0 40 HEAB O=S(=O)(NCC1(N2CCOCC2)CCSCC1)c1ccc2c(c1)CCCC2 1776008762 MKNITSSFNINFOZ-UHFFFAOYSA-N 410.605 2.442 0 40 HEAB O=C(Nc1ccc(F)cc1)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1335820 VZRNAKHKHKWIRG-UHFFFAOYSA-N 413.405 2.465 0 40 HEAB Cc1ccc(CNC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 3554525 PYWWMUOXQBOEHI-DHZHZOJOSA-N 400.500 2.346 0 40 HEAB CCCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc3c(c2)OCO3)cc1 4409537 HZSJURQSESEOGY-UHFFFAOYSA-N 404.488 2.353 0 40 HEAB COc1ccc(NC(=O)Cn2cnc3c(nnn3-c3ccc(Cl)cc3)c2=O)cc1 5056739 LZJDEFIJGBVNMM-UHFFFAOYSA-N 410.821 2.278 0 40 HEAB COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2Cc2ccccc2)cc1 6178637 XMYNHZSZOMOREA-QGZVFWFLSA-N 411.483 2.430 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(OC)c(OC)c2)cc1C 6233220 MSMIUHRAIKFINU-UHFFFAOYSA-N 408.476 2.280 0 40 HEAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)NCCC1=CCCCC1)C2=O 6368171 DKDCVSJMMLRBNP-BTYIYWSLSA-N 405.495 2.037 0 40 HEAB CC[C@H](C)[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)C(=O)OC 7403629 DCIHDCNIYHHYDD-KSSFIOAISA-N 410.536 2.487 0 40 HEAB CC1CCC(N(C)C(=O)CN2C(=O)N[C@@](C)(Cc3ccc4c(c3)OCO4)C2=O)CC1 7561176 GSZPSLWGCQQICP-AWBPIWROSA-N 415.490 2.305 0 40 HEAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nnc(-c2cccnc2)n1C 8988216 GZALHGYKOXECAQ-UHFFFAOYSA-N 414.466 2.205 0 40 HEAB Cc1ccc(S(=O)(=O)CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1 9426521 JXBKOGLUBONRQG-MRXNPFEDSA-N 416.499 2.316 0 40 HEAB Cn1c(SCC(=O)NC(=O)Cc2ccccc2)nnc1[C@@H]1COc2ccccc2O1 9439339 PCKWSSXTUKVNGW-KRWDZBQOSA-N 424.482 2.305 0 40 HEAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCCC1=CCCCC1 9667970 ZNJDDGATBWNIPA-UHFFFAOYSA-N 422.547 2.401 0 40 HEAB O=C(CCn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1ccc2c(c1)OCO2 12440200 DIFFLTCXMOWOPO-UHFFFAOYSA-N 403.398 2.340 0 40 HEAB C[C@H]1C[C@H](C)CN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1 12814477 XPLFVZHJZJSCER-HOTGVXAUSA-N 422.547 2.363 0 40 HEAB Cc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCC[C@H](C)C3)c2C)cc1 14092922 GTKWKEZOUOTVKF-AWEZNQCLSA-N 411.549 2.466 0 40 HEAB Cc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4C[C@H](C)O[C@H](C)C4)nc32)cc1 14202000 QZMVDBNHTGXBOG-OKILXGFUSA-N 413.503 2.145 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)Cn1nc(C(=O)Nc2ccccc2)ccc1=O 15884274 DQIPZTTWUDCKNZ-UHFFFAOYSA-N 420.425 2.311 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 18045264 JMSPLZQIWYGGQB-UHFFFAOYSA-N 406.364 2.357 0 40 HEAB C[C@@H]1C[C@@H]1C(=O)N1CCCC[C@@H]1c1nc(=O)c2c([nH]1)CN(Cc1ccncc1)CC2 19463389 GQEJABFVPSXWEN-MOXGXCLJSA-N 407.518 2.433 0 40 HEAB CC[C@@H](C)C(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)c1ccncc1C)CC2 19499860 GFFIEXGKBWJXHP-AUUYWEPGSA-N 423.517 2.381 0 40 HEAB CCC1(CC)NC(=O)N(CC(=O)Nc2cccc(Cl)c2N2CCOCC2)C1=O 19715332 XWZKPMJWXBJZBI-UHFFFAOYSA-N 408.886 2.226 0 40 HEAB COc1ccccc1CNC(=O)c1cc([C@@H]2CCN(C(=O)Cc3ccccn3)C2)n[nH]1 19752834 YNXKFRSPOPJWHH-QGZVFWFLSA-N 419.485 2.302 0 40 HEAB COc1ccc(-c2nc3n(n2)[C@H](CC(=O)Nc2ccc4c(c2)OCO4)C(=O)N3)cc1 20717547 ORFUJZCKBYLICQ-CQSZACIVSA-N 407.386 2.204 0 40 HEAB CCN1CCN([C@@H](c2ccc(OC)c(OC)c2)c2sc3ncnn3c2O)CC1 22031188 JRHOBMYVAWODFG-INIZCTEOSA-N 403.508 2.241 0 40 HEAB C[C@@H](NC(=O)CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1)c1ccc(F)cc1 22935035 CGMFGKXGORQFHB-MRXNPFEDSA-N 416.472 2.398 0 40 HEAB COc1ccc(CCC(=O)N(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc1 24068319 IPTBKALYLSXCMF-GOSISDBHSA-N 419.547 2.459 0 40 HEAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccccc1 24911690 YCUPLCLYJOCJII-OAHLLOKOSA-N 403.504 2.474 0 40 HEAB C[C@@H]1Cc2ccccc2N1C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2 36883796 AFMZYBGUZVMQJQ-CQSZACIVSA-N 402.472 2.056 0 40 HEAB Cc1cccc(OCCN2C(=O)N[C@@](C)(c3ccc(S(C)(=O)=O)cc3)C2=O)c1 42181108 WLZWIEQBLNVGDV-FQEVSTJZSA-N 402.472 2.245 0 40 HEAB CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(NC(=O)c3cn(C)nc3OC)cc2)C1 49025948 HNNUGIDWKRAKLH-HNNXBMFYSA-N 414.462 2.096 0 40 HEAB COC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1cccs1 57415898 OQBXNSNJVMQZQE-LJQANCHMSA-N 418.563 2.479 0 40 HEAB CCC(C)(C)NC(=O)[C@@H](C)N1CC[C@@]2(CCC1=O)NC(=O)c1ccc(OC)cc1O2 72327473 PDLGYDSVENOLRS-PEBXRYMYSA-N 417.506 2.220 0 40 HEAB COc1cc(CNC(=O)c2ccc3ncc(I)n3c2)ccn1 79017796 SUOJKFLCOGZOJS-UHFFFAOYSA-N 408.199 2.273 0 40 HEAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](C(C)C)N2CCC(C(=N)O)CC2)cc1 82061295 GCRWPGKAGKMKMM-QGZVFWFLSA-N 420.539 2.357 0 40 HEAB Nc1sc2c(c1C(=O)OCC(=O)NC(=O)NCc1cccs1)CCSC2 89800017 SJBIVNYICZWAGE-UHFFFAOYSA-N 411.530 2.364 0 40 HEAB C[C@@H]1CCCN(C[C@@H](C)NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)C1 97166163 VGRXGSNZUWUERF-CHWSQXEVSA-N 408.973 2.142 0 40 HEAB CCOc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)cc1 100033177 RFQJJVFEDIUGBY-OALUTQOASA-N 407.430 2.326 0 40 HEAB CCOc1ccccc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 101167482 XCDJPWVSBGACQK-ZWKOTPCHSA-N 411.393 2.156 0 40 HEAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1 253487034 CZFIZKOABJIXHJ-WCIQWLHISA-N 419.412 2.431 0 40 HEAB Cc1nc(-c2ccc(C(=O)O)cc2)cc([C@@H]2CCCCN2S(=O)(=O)N(C)C)n1 257241733 HZJTYARPOHTKDX-SFHVURJKSA-N 404.492 2.484 0 40 HEAB CN1CCC(N(C)CC(=O)N2CCCC[C@@H]2CCNC(=O)c2ccccc2)CC1 257326093 WVTKUIXAHCYOQW-OAQYLSRUSA-N 400.567 2.214 0 40 HEAB O=c1c(=O)n2c(nn1Cc1cccs1)[C@@]1(CCN(Cc3ccc(F)cc3)C1)CC2 306128196 GTYREGIMVJILPN-NRFANRHFSA-N 412.490 2.201 0 40 HEAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccncc3)c2=O)=N1 409041657 AYGNYOXABRHTMQ-LYDJUCFBSA-N 405.479 2.193 0 40 HEAB O=C(NCC1(c2ccc(Br)cc2)CCOCC1)[C@H]1CCS(=O)(=O)C1 507009124 ZJKKQUINZFNANL-ZDUSSCGKSA-N 416.337 2.048 0 40 HEAB Cc1ccc(CNC(=O)c2nnc(CN3CCO[C@]4(CCCOC4)C3)s2)cc1 510613474 HDQKGDGBGWTCHO-HXUWFJFHSA-N 402.520 2.158 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N(Cc2ccccc2)[C@H]2C=CS(=O)(=O)C2)c1 575425494 ZKVIVEAVJNYBSD-INIZCTEOSA-N 423.512 2.205 0 40 HEAB COCCNC(=O)Cc1cn2c(n1)[C@@H](C)N(C(=O)C13CC4CC(CC(C4)C1)C3)CC2 585097055 FHQBADHVFIZKFR-LRYXAPPNSA-N 414.550 2.308 0 40 HEAB COC(=O)CN1C(=O)N(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc21 1889007684 OOORORCYOIZSNZ-UHFFFAOYSA-N 406.416 2.012 0 40 HEAB COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)c(=O)oc12 902018 LXOCXHQQUUOLDT-UHFFFAOYSA-N 402.428 2.304 0 40 HEAB COc1cc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)ccc1O 940598 WHQOFMRHBCGHPG-SFHVURJKSA-N 408.418 2.324 0 40 HEAB CCn1c(SCC(=O)OC)nnc1-c1nn(-c2ccc(Cl)cc2)ccc1=O 1398848 URJCUBFZCHMXIP-UHFFFAOYSA-N 405.867 2.429 0 40 HEAB Cc1ccc(S(=O)(=O)NCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1 3167795 HSTSERPPSSLPFN-OAHLLOKOSA-N 400.497 2.422 0 40 HEAB COC(=O)c1ccc(COC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 3280785 UTPGWGVXLMMXRH-INIZCTEOSA-N 411.410 2.341 0 40 HEAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccccc3OC)n2N)c1 3338391 YQYPDMTYZQFPSI-UHFFFAOYSA-N 415.475 2.416 0 40 HEAB COc1ccc(CCNC(=O)CSc2nnc(-c3ccncc3)n2C)cc1OC 3578134 BSDGYULWWRYABE-UHFFFAOYSA-N 413.503 2.345 0 40 HEAB COc1ccc(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c(OC)c1 3600883 ADKJJXKDFFEQNC-QFIPXVFZSA-N 409.442 2.426 0 40 HEAB COc1ccccc1N1CCCn2c1nc1c2c(=O)n(Cc2ccccc2)c(=O)n1C 4249361 WOIMSDUHBOPGEM-UHFFFAOYSA-N 417.469 2.495 0 40 HEAB CCc1cccc(O[C@@H]2O[C@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@@H](O)[C@@H]2NC(C)=O)c1 4539532 AOXLQHNMFWGYAA-RCTKEMKKSA-N 413.470 2.333 0 40 HEAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)NCCCN(C)c2ccccc2)cc1 4895434 CUGHVOVCTMXYQI-MUUNZHRXSA-N 401.532 2.325 0 40 HEAB Cc1ccc2[nH]c(SCC(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)nc2c1 5357348 UREZGGQFKWBBBY-UHFFFAOYSA-N 401.492 2.495 0 40 HEAB Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 5464345 IAVRUGRURXCKFV-MRXNPFEDSA-N 417.483 2.444 0 40 HEAB O=C(OCc1nc2ccccc2c(=O)[nH]1)c1ccc(S(=O)(=O)N2CCCC2)cc1 6315942 DFSOJHFZDPNGSL-UHFFFAOYSA-N 413.455 2.065 0 40 HEAB CCCCn1c(N)c(N(CC(C)C)C(=O)COc2ccc(F)cc2)c(=O)[nH]c1=O 6628264 PAQDRPRYHZQICF-UHFFFAOYSA-N 406.458 2.126 0 40 HEAB COc1ccc(OCC(=O)N(Cc2cccc(OC)c2)[C@H]2CCS(=O)(=O)C2)cc1 6810909 MLSFTUONEYVPPA-KRWDZBQOSA-N 419.499 2.299 0 40 HEAB O=C(c1ccco1)N1CCC(C(=O)N2CCN(C(=O)c3cccs3)CC2)CC1 8707998 DBJGOJLHNLYLMU-UHFFFAOYSA-N 401.488 2.178 0 40 HEAB C[C@@H](NC(=O)c1ccco1)C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 11357768 FEGNPSNDWVTDKG-CYBMUJFWSA-N 417.443 2.108 0 40 HEAB COc1ccc(CN(Cc2ccco2)c2cnc(S(C)(=O)=O)nc2C(=O)O)cc1 12062666 GQGDREVQOPGFJA-UHFFFAOYSA-N 417.443 2.387 0 40 HEAB CC[C@H](Cn1nc(-c2ccc(OC)cc2)ccc1=O)NC(=O)c1cnn2cccnc12 12276249 UFWYIALEIFNBNX-MRXNPFEDSA-N 418.457 2.170 0 40 HEAB COC(=O)c1ccc(C(=O)NCCN2CCC(O)(c3ccc(F)cc3)CC2)cc1 12326190 HJSJWHZRSIFMGT-UHFFFAOYSA-N 400.450 2.326 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)cc1C 12757041 CYGQHAJSCOEPCK-UHFFFAOYSA-N 408.545 2.435 0 40 HEAB CCOC(=O)c1sc(NC(=O)CCN2C(=O)NC3(CCCCC3)C2=O)nc1C 12869390 MWXYUQLMKBTGJQ-UHFFFAOYSA-N 408.480 2.212 0 40 HEAB CCOc1ccccc1N(CC(=O)NCCCN(C)C)S(=O)(=O)c1ccccc1 13670510 ZVLVERXCADAISQ-UHFFFAOYSA-N 419.547 2.349 0 40 HEAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)N1CCN(c2ccc(F)cc2)CC1 13692903 RLAAQSUGHMSXEE-UHFFFAOYSA-N 422.460 2.209 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)nc(Cl)n1 14134864 GSWGHHKJHQFASI-UHFFFAOYSA-N 417.274 2.057 0 40 HEAB NS(=O)(=O)c1ccc(CNC(=O)c2ccc(COCC(F)(F)F)cc2)cc1 14267704 LCESTJOEFNVBCR-UHFFFAOYSA-N 402.394 2.343 0 40 HEAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)NC[C@@H]1COc2ccccc2O1 16699019 AUAHBVQNGCBQOO-QFBILLFUSA-N 407.474 2.216 0 40 HEAB CCn1cc(C(=O)N2CCN(C(=O)C(C)C)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16838965 BGSUIYIIHHRBPK-UHFFFAOYSA-N 421.501 2.099 0 40 HEAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cccc4nsnc34)C2=O)cc1 19077975 VAIBQHXNLGMZEP-LJQANCHMSA-N 411.443 2.106 0 40 HEAB COCC(=O)N1CCC[C@@H](c2nc(O)c3c(n2)CCN(Cc2cccs2)C3)C1 19592800 BEHGAKWERTVKKC-CQSZACIVSA-N 402.520 2.154 0 40 HEAB Cn1cc(S(=O)(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)cn1 19716064 YIWRJTOZQSKECE-UHFFFAOYSA-N 405.505 2.181 0 40 HEAB O=C(NCCNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)c1c[nH]c2ccccc12 20730673 HFVJFPTZUAWXMS-AWEZNQCLSA-N 408.433 2.206 0 40 HEAB COc1ccccc1C(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1 20745543 WHHRTCCFBNBOFG-QGZVFWFLSA-N 407.470 2.033 0 40 HEAB O=C(Nc1ccc2c(c1)OCCO2)c1nc(-n2cnnc2)ccc1Br 21721299 VGDLICHAWZQKLY-UHFFFAOYSA-N 402.208 2.448 0 40 HEAB CN1CCN([C@@H]2CC(=O)N3C(=NC2=O)OC(c2ccccc2)=C3c2ccccc2)CC1 23477212 WFZYACVAXJZFHX-LJQANCHMSA-N 416.481 2.274 0 40 HEAB O=C(NCc1ccnc(N2CCOCC2)c1)c1ccc(CSc2ncn[nH]2)cc1 25291226 AJUVQJKSYXKGGH-UHFFFAOYSA-N 410.503 2.259 0 40 HEAB CCOC(=O)C1=C(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)NC(=O)N[C@@H]1C 25421904 BMPPRDABTITKHG-CJNGLKHVSA-N 401.463 2.113 0 40 HEAB CCOC(=O)C1CCN(S(=O)(=O)Oc2ccc(F)cc2Br)CC1 29944197 JCPPPXROFZLIBR-UHFFFAOYSA-N 410.261 2.487 0 40 HEAB Cc1ccc(C(=O)Cn2cccc3c(=O)n(Cc4cccnc4)c(=O)nc2-3)cc1C 32615748 ODOUNYJMQGSRNM-UHFFFAOYSA-N 400.438 2.453 0 40 HEAB Cc1ccccc1COC(=O)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 32866055 VQXYIOWMSHWMHN-OAHLLOKOSA-N 404.488 2.107 0 40 HEAB COc1ccc(Br)cc1CN(C)S(=O)(=O)N1C[C@H](C)O[C@@H](C)C1 32895539 PYTOQCZFDXVBOD-RYUDHWBXSA-N 407.330 2.244 0 40 HEAB O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)NCc2ccncc2)cc1 35291189 RJPGWEVRNROABX-UHFFFAOYSA-N 417.512 2.039 0 40 HEAB CCc1cc2oc(=O)cc(Cn3cc(S(=O)(=O)N(C)C)ccc3=O)c2cc1Cl 36662054 LSRRQTYAXVWNBY-UHFFFAOYSA-N 422.890 2.469 0 40 HEAB COC(=O)c1ccccc1N(C)C(=O)CN1Cc2c(OC)ccc(OC)c2[C@@H](O)C1 40120257 CJCLVILSXXVFNA-KRWDZBQOSA-N 414.458 2.002 0 40 HEAB CC[C@@H](C)C(=O)Nc1cccc(CNC(=O)CCn2nnc3ccccc3c2=O)c1 48356305 OXFHTYUNQYIUGJ-OAHLLOKOSA-N 407.474 2.483 0 40 HEAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)N3CCCCC3)ccc2=O)cc1F 49410470 HZRRAWUIJOHOLN-UHFFFAOYSA-N 407.467 2.109 0 40 HEAB Cc1nc(-c2ccncc2)[nH]c(=O)c1CCC(=O)N1CCN(Cc2ccccc2)CC1 58014849 WXOXNCPTDBOYOP-UHFFFAOYSA-N 417.513 2.417 0 40 HEAB O=C(OCCOCCNC1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1 59483891 HLZVDZPLUDNLQO-UHFFFAOYSA-N 408.863 2.252 0 40 HEAB COc1ccccc1-n1c(O)nc2nc(NCc3ccc4c(c3)OCO4)ncc2c1=O 67263804 HCNWGHRKNBETTG-UHFFFAOYSA-N 419.397 2.231 0 40 HEAB O=C(COc1ccccc1)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2CC2CC2)cc1 67896846 IFZZHVNNDVIYED-NFBKMPQASA-N 410.470 2.375 0 40 HEAB biogenic,in-vitro CCOC(=O)c1csc(NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)n1 71282174 FCZORSFKDGAEQB-NSHDSACASA-N 419.459 2.329 0 40 HEAB Cc1ccc(F)c(S(=O)(=O)N2CCO[C@H](c3n[nH]cc3-c3ccnc(N)c3)C2)c1 72391977 CLZZIYXAMAXRPW-INIZCTEOSA-N 417.466 2.264 0 40 HEAB CCn1c(C2CCN(C(=O)CSCc3ccccc3)CC2)nn(CCOC)c1=O 77147335 KFVYCDGFWFPMOJ-UHFFFAOYSA-N 418.563 2.351 0 40 HEAB O=C(c1cc(-c2cccc(F)c2)n[nH]1)N1CC(=O)N(CCc2ccccc2)C(=O)C1 96097171 UAJGBINKHRCDBW-UHFFFAOYSA-N 406.417 2.270 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCCOc1ccc(Cl)cc1)O2 224483733 UVLBQUQLZYOAFT-SFHVURJKSA-N 424.906 2.371 0 40 HEAB CNC(=O)c1sc2nc([C@@]3(C)CCCN(C(=O)CN4CCCC4)C3)ccc2c1N 257258325 KTIJSOAPMJAKSH-NRFANRHFSA-N 415.563 2.214 0 40 HEAB NC(=O)C[C@H]1CN(C(=O)CCCn2cccn2)CC[C@@H]1Oc1cccc(Cl)c1 257310131 UDULMJCTORJJBE-YJBOKZPZSA-N 404.898 2.488 0 40 HEAB Cc1ccc(Cn2nc3n(c(=O)c2=O)C[C@H]2CN(Cc4ccc(C)s4)C[C@@H]32)cc1 306125449 CRFJFHMVYDEZMU-IEBWSBKVSA-N 408.527 2.361 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccncc1 408700603 ISMMEPFPCRAQNT-UHFFFAOYSA-N 403.504 2.441 0 40 HEAB COc1ncc(CN2CCO[C@]3(CO[C@@H](C(=O)NC4CCCCC4)C3)C2)cc1C 2056225355 MJQHLYXIEIMQEF-KNQAVFIVSA-N 403.523 2.207 0 40 HEAB CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)c2cc(=O)[nH]c(=O)[nH]2)cc1 3525641 CSKXHXZRVZYZME-UHFFFAOYSA-N 422.441 2.405 0 40 HEAB CCCCCn1c(N2CCN(Cc3cccc(C)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C 4316430 XMBZOQWMKDWKOE-UHFFFAOYSA-N 424.549 2.244 0 40 HEAB CCOC(=O)c1c(NC(=O)CSc2ncccn2)sc(C(=O)N(C)C)c1C 6911453 BTQZJBGTVSRPDM-UHFFFAOYSA-N 408.505 2.456 0 40 HEAB Cc1sc2nc(COC(=O)Cc3nn(C)c(=O)c4ccccc34)nc(N)c2c1C 8746933 VHWBFEVTLUAWDN-UHFFFAOYSA-N 409.471 2.423 0 40 HEAB CC1(C)NC(=O)N(CCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)C1=O 8749581 WCWZTYGZUGCSOV-UHFFFAOYSA-N 410.478 2.331 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)cc1 11916850 GOUQZMGGGZZXQF-UHFFFAOYSA-N 401.400 2.013 0 40 HEAB COc1cc2cc(N)c(C3CCN(C(=O)[C@H](C)Cn4cncn4)CC3)nc2cc1OC 12087982 BIICLURTKWCLCX-CQSZACIVSA-N 424.505 2.468 0 40 HEAB O=C(O)CCNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2Cl)cc1 12773069 FJFTYPWFFAWEBD-UHFFFAOYSA-N 400.815 2.484 0 40 HEAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)Cc5ccccc5)CC4)ncnc32)cc1 13036870 PSHIMFOSJFGIQJ-UHFFFAOYSA-N 413.485 2.410 0 40 HEAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CNC(=O)c3ccco3)cc2)C1 13133960 DHSZOVMKZKVBAA-GASCZTMLSA-N 419.503 2.315 0 40 HEAB COc1ccc(OC)c(NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)c1 13734898 IYHBBDKNJFOVOC-ZDUSSCGKSA-N 419.503 2.391 0 40 HEAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H]([C@H]1CCCN(C(=O)[C@H]3CC(=O)N(C)C3)C1)N2 19127438 GBLRICVGYDJSSE-ZQDZILKHSA-N 413.444 2.196 0 40 HEAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCC(Oc2ccccc2F)CC1 19350134 LXVGFHOBXYXLMN-UHFFFAOYSA-N 403.454 2.450 0 40 HEAB Cc1noc(CCC(=O)N2CCC[C@H](N(C)S(=O)(=O)c3cccc(F)c3)CC2)n1 19749894 YQXUGAHYZPXCHJ-INIZCTEOSA-N 424.498 2.152 0 40 HEAB Cc1nc(C2CCN(CC(=O)Nc3nccs3)CC2)ncc1C(=O)N1CCCC1 19753130 GYAJEDJRWYTBEG-UHFFFAOYSA-N 414.535 2.296 0 40 HEAB COc1ccc(N(CC(=O)NCCSc2ccccc2)S(C)(=O)=O)c(OC)c1 20237054 CVZAEFAUPJWTRJ-UHFFFAOYSA-N 424.544 2.378 0 40 HEAB COC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)cc2N(C)S(C)(=O)=O)cc1 22251338 OFGQEKCARWGQCI-UHFFFAOYSA-N 422.459 2.139 0 40 HEAB CC(C)c1ccccc1NS(=O)(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)CO2 22990115 JWAKFNJGMWBJSQ-UHFFFAOYSA-N 404.444 2.421 0 40 HEAB CS(=O)(=O)N[C@@H]1CCCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)C1 29196380 AWLFWZXMTXFNKS-OAHLLOKOSA-N 411.911 2.468 0 40 HEAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCCn1c(C)csc1=O 30884543 OWICZDQJFHLEFH-QGZVFWFLSA-N 401.488 2.380 0 40 HEAB Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2F)CC1 36614774 KVZNXBLMYQTKDM-UHFFFAOYSA-N 416.425 2.181 0 40 HEAB Cc1cccc(N2CCN(CCCCNS(=O)(=O)N3CCC(C)CC3)CC2)c1 40091338 DJEUWLWBSAECAQ-UHFFFAOYSA-N 408.612 2.464 0 40 HEAB COCCCN1C(=O)c2ccc(C(=O)NC[C@@H](c3cccs3)N(C)C)cc2C1=O 40159736 FRLDZBGZECYOEV-KRWDZBQOSA-N 415.515 2.413 0 40 HEAB CN(C(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)C1CCCCC1 40477992 QIVSSJBFJIBFBU-UHFFFAOYSA-N 414.897 2.481 0 40 HEAB C[C@@H]1CN(Cc2ccccc2NC(=O)c2ccc(S(=O)(=O)N(C)C)o2)C[C@@H](C)O1 48237260 GAEWNAINHFGUIV-HUUCEWRRSA-N 421.519 2.391 0 40 HEAB COc1cccc(Oc2nccn3c(=O)n(CC(=O)NCc4cccs4)nc23)c1 49008515 VQTAYWASEHPXRW-UHFFFAOYSA-N 411.443 2.070 0 40 HEAB CCN(Cc1nc(N)cc(SCC(=O)O)n1)S(=O)(=O)c1ccc(Cl)cc1 49470222 KUAHMXWUKLIQMG-UHFFFAOYSA-N 416.912 2.100 0 40 HEAB COc1ccc(N2C(=O)CN(CCC3=CCCCC3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 55408569 XKWOZOPHYUANGR-VQTJNVASSA-N 404.532 2.400 0 40 HEAB Cc1cnccc1CN1C[C@@H](C(=O)NC(C)(C)C)[C@@]2(Cc3ccccc3C(=O)N2)C1 72334499 MIYMIUORLIAGSK-GBXCKJPGSA-N 406.530 2.461 0 40 HEAB CCN1C[C@H](C(=O)N2CCC[C@@H](c3cc(NC)nc(-c4ccncc4)n3)C2)CC1=O 72391325 ZWCZBJRAYXWVLD-IAGOWNOFSA-N 408.506 2.155 0 40 HEAB O=C(C[C@@H]1CCCCCN1C(=O)Cn1c(=O)[nH]c2ccccc2c1=O)c1ccco1 84585564 WERLWMASETWXAT-HNNXBMFYSA-N 409.442 2.327 0 40 HEAB COC(=O)c1nc(NC(=O)Cn2nc3c(cc2=O)CCCC3)sc1CC(C)C 95479334 NQEYGRMLFMERCV-UHFFFAOYSA-N 404.492 2.202 0 40 HEAB C[C@H]1CCC[C@H](C)N1C(=O)[C@@H](C)N1CCN(CC(=O)NCc2ccccc2)CC1 95947121 JKWJMCPPETZFJA-SLFFLAALSA-N 400.567 2.098 0 40 HEAB O=C(NCCN1CCOCC1)[C@@H]1C[C@]2(CO1)CN(Cc1ccccc1)c1ccccc12 107275456 UWKOVDBRPFCTPG-UKILVPOCSA-N 421.541 2.182 0 40 HEAB CCOC(=O)c1cccc(NC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)c1 219443125 IPDAQYZCKZJGPJ-UHFFFAOYSA-N 416.455 2.427 0 40 HEAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)s1 223091597 BHKIYPPVMHVZLD-UHFFFAOYSA-N 423.520 2.450 0 40 HEAB O=C(NCc1nnc2ccc(-c3ccsc3)nn12)c1n[nH]c(=O)c2ccccc12 253472629 NYOKQWJBRTVKSF-UHFFFAOYSA-N 403.427 2.019 0 40 HEAB Cc1cc(-c2cccc(C(=O)O)c2)nc([C@@H]2CCCCN2S(=O)(=O)N(C)C)n1 257322042 WEIWKAMKBIXFHF-KRWDZBQOSA-N 404.492 2.484 0 40 HEAB CC[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1cccc(C)c1)S(C)(=O)=O 260899293 KVMWXNGWNPFNCA-ROUUACIJSA-N 418.515 2.496 0 40 HEAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCCO 408974590 ZZSIJEBMHSJVJW-UHFFFAOYSA-N 414.886 2.169 0 40 HEAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1 409196027 MKFNTYIPPZDVML-UHFFFAOYSA-N 406.460 2.367 0 40 HEAB COc1ccc(CCNC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)cc1 409411341 GLMRSXBAOJVFOD-UHFFFAOYSA-N 404.488 2.023 0 40 HEAB COc1ccc([C@@H]2[C@H](C(=O)Nc3cccc(C(=O)NC(N)=O)c3)CCC(=O)N2C)cc1 571652486 OUILPLBJOBMEJA-IEBWSBKVSA-N 424.457 2.052 0 40 HEAB Cc1ccnc(O)c1C(=O)NC[C@@H]1CC(=O)N(C)[C@H]1c1cnn(Cc2ccccc2)c1 583622893 BWIOAHKITLSERM-LAUBAEHRSA-N 419.485 2.290 0 40 HEAB NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CN(C(=O)CC[C@@H]2CCCO2)CCO1 585287452 XDLHNWPTUXXWJJ-JXFKEZNVSA-N 410.898 2.151 0 40 HEAB Cc1cc(C)n(-c2cc(N3CCN(c4nc(C)nc5cnccc45)CC3)ncn2)n1 1889214023 JJGGXCJRFCDLOB-UHFFFAOYSA-N 401.478 2.252 0 40 HEAB CC(=O)N1CCN(c2ncnc3[nH]cnc23)C[C@H](Cc2cccc3cccnc23)C1 2037844269 RWPPLDGDVHOWDE-MRXNPFEDSA-N 401.474 2.429 0 40 HEAB O=C(COC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)c1ccccc1 2285256 HYLFVODOYMVWGN-QGZVFWFLSA-N 403.456 2.184 0 40 HEAB O=C(CSc1nc2ccccc2c(=O)n1CCCO)Nc1ccc2c(c1)OCO2 3455184 ZCOOIWVBUGUIOX-UHFFFAOYSA-N 413.455 2.238 0 40 HEAB Cc1cc(C(=O)COC(=O)c2nccnc2N)c(C)n1C[C@H]1COc2ccccc2O1 3568499 BTLRMVLVNPAVFE-HNNXBMFYSA-N 422.441 2.357 0 40 HEAB Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)c2snc(C(N)=O)c2N)cc1C 4188513 NBNXSZVHGZNBRP-UHFFFAOYSA-N 403.508 2.003 0 40 HEAB O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCO 4694540 BMVFVPYMAQXOMO-UHFFFAOYSA-N 417.314 2.293 0 40 HEAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)cc1 4906234 FXOQSROKGAGEMX-UHFFFAOYSA-N 405.410 2.452 0 40 HEAB CC(C)N(C(=O)COC(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O)C(C)C 5364931 QDCMZCBGZQULES-VFNWGFHPSA-N 409.527 2.312 0 40 HEAB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1 6047833 KUSWGKSEPKHZKW-QGZVFWFLSA-N 410.426 2.004 0 40 HEAB O=C(Nc1cc(Cl)ccc1O)c1cc(S(=O)(=O)N2CCOCC2)cs1 6680835 RCRKOOWNNACLOY-UHFFFAOYSA-N 402.881 2.380 0 40 HEAB CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCC[C@@H]21 7997924 HDACQVRGBOVJII-ZDNSCYFHSA-N 416.518 2.383 0 40 HEAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1 8770315 VLXPLAFQNFRCGL-NSHDSACASA-N 424.862 2.374 0 40 HEAB COc1ccc2[nH]cc(CCn3ccc4nc(N5CCN(C)CC5)ncc4c3=O)c2c1 9290414 PACCTYGKVFJXRF-UHFFFAOYSA-N 418.501 2.276 0 40 HEAB C[C@H](OC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)C(=O)N1CCNC1=O 9494485 LMHZKYMXAIOFRT-NSHDSACASA-N 402.428 2.283 0 40 HEAB CCOc1c(CC)cnc2c1c(=O)n(CC(=O)Nc1cc(C)cc(C)c1)c(=O)n2C 9571717 GVHIPNXTSFIIBL-UHFFFAOYSA-N 410.474 2.312 0 40 HEAB CCn1c(CC(=O)Nc2cccc(C)c2C)nnc1SCC(=O)N1CCOCC1 9614946 JPKYVKGYXFNENT-UHFFFAOYSA-N 417.535 2.047 0 40 HEAB COc1ccc(N(CC(=O)NCCCN2CCCCC2)S(C)(=O)=O)cc1Cl 10278059 DTVJTUONNJZQHS-UHFFFAOYSA-N 417.959 2.107 0 40 HEAB CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(C(=O)c2ccc(C)cc2)CC1 12113084 BOWDWUODTQAYSQ-QFIPXVFZSA-N 407.514 2.463 0 40 HEAB O=c1[nH]c2ccc(S(=O)(=O)NC[C@H]3CCCN(Cc4ccccc4)C3)cc2[nH]1 12239030 SSTLQVKLPHIXDI-MRXNPFEDSA-N 400.504 2.047 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1CCN(C2CC2)CC1 12799272 KSMFTAYHNRGWJX-GOSISDBHSA-N 413.971 2.386 0 40 HEAB C[C@@H](OC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 12912178 VZUPNTLHSACWEW-SECBINFHSA-N 412.427 2.084 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1 14622967 IPCPBHUBNYHWIM-UHFFFAOYSA-N 416.908 2.246 0 40 HEAB CCOc1ccc(-n2c(N3CCOCC3)nc3cc(C(=O)OC)ccc3c2=O)cc1 15829260 BSDGJPBITNYVPJ-UHFFFAOYSA-N 409.442 2.408 0 40 HEAB CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NCCC3=CCCCC3)cc2)CC1 17335097 BKXIZVBXKJSCFU-UHFFFAOYSA-N 419.547 2.160 0 40 HEAB Cc1nc(C(N)=O)c2c(n1)n(-c1ccc(F)cc1)c(=O)n2CC(=O)c1ccccc1F 19240621 AZJYHWQKSJPCAW-UHFFFAOYSA-N 423.379 2.151 0 40 HEAB C[C@H]1CN(c2nccc([C@@H]3CN(Cc4ccccc4)C[C@H]3C(=O)N(C)C)n2)C[C@@H](C)O1 19497722 BWSAXPSFDVMOGU-KOUHRCEDSA-N 423.561 2.394 0 40 HEAB COc1ccccc1[C@H](NC(=O)Cc1nc2[nH]c(C)c(C)c(=O)n2n1)c1ccccc1 19576978 SXTRNQVIRJBWHG-OAQYLSRUSA-N 417.469 2.491 0 40 HEAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@@H]1c1ccccc1 19899522 ZRXWWPWDHIPZAG-NHCUHLMSSA-N 420.513 2.211 0 40 HEAB Cc1cccc(N2C(=O)C=C(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)c1 19920815 BOIGNQRWYHJEAV-UHFFFAOYSA-N 405.454 2.299 0 40 HEAB Cc1nc(N2CCN(CCO)CC2)nc2c1C(=O)C[C@H](c1cc(F)cc(F)c1)C2 20478098 CUHDQUYREQLXLO-OAHLLOKOSA-N 402.445 2.090 0 40 HEAB COc1ccc(C)cc1NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 20490135 OIMRFTMERMSAPY-UHFFFAOYSA-N 404.488 2.418 0 40 HEAB O=C(OCc1nnsc1Cl)[C@H]1CCCCN1S(=O)(=O)c1ccccc1 21602002 YTLXXUSYTYGOME-CYBMUJFWSA-N 401.897 2.478 0 40 HEAB COc1cc2c(cc1OC)CN([C@H]1CC(=O)N(c3ccc4c(c3)OCO4)C1=O)CC2 22609411 CRBGNKHOCCAQKF-INIZCTEOSA-N 410.426 2.123 0 40 HEAB CCc1nc2sc([C@H](c3ccc(F)cc3)N3CCC(C(N)=O)CC3)c(O)n2n1 22853757 PLWUDYMXRWCRPX-HNNXBMFYSA-N 403.483 2.485 0 40 HEAB COc1ccc(CN(Cc2cccs2)C[C@@H](O)CN2CCOCC2)cc1OC 23763667 VFURRMWBZJXWIJ-SFHVURJKSA-N 406.548 2.461 0 40 HEAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCC[C@H](NS(C)(=O)=O)C1 29195620 ATBXLXVQXCAECM-LBPRGKRZSA-N 401.554 2.195 0 40 HEAB O=C(NC[C@@H]1COc2ccccc2O1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 31614290 MXDZDXSCJXXYAL-IAGOWNOFSA-N 416.499 2.044 0 40 HEAB Cc1cccc2c(=O)n(CCC(=O)Nc3cccc(NS(C)(=O)=O)c3)cnc12 31980898 AXXSFSYKEMJSKP-UHFFFAOYSA-N 400.460 2.105 0 40 HEAB COc1ccc(C)cc1CN1CCN(C(=O)c2cccnc2N2CCOCC2)CC1 32236019 SGAQWOFPLMTMDU-UHFFFAOYSA-N 410.518 2.193 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](C(=O)NC3CC3)c3ccccc3)CC2)cc1 36476261 FMMQTOJETWBSOM-OAQYLSRUSA-N 413.543 2.321 0 40 HEAB NC(=O)c1nnn(Cc2ccccc2)c1NC(=O)CSc1nc2ccccc2[nH]1 36646212 YIJZCTGFQQPTER-UHFFFAOYSA-N 407.459 2.032 0 40 HEAB COc1cc(-n2cnnn2)c(Cl)cc1C(=O)N(C)CC(=O)Nc1ccc(F)cc1 40140872 MNKMYDYKNKHSQP-UHFFFAOYSA-N 418.816 2.174 0 40 HEAB COc1cccc(C(=O)NC2CCN(C(=O)c3cn(-c4cccc(F)c4)nn3)CC2)c1 49406045 KODHJURNGSTXTI-UHFFFAOYSA-N 423.448 2.450 0 40 HEAB CC[C@H](C)N(C(=O)CN1CCN(c2cccc(C)c2C)CC1)[C@H]1CCS(=O)(=O)C1 57438585 OZUVGVCSGBWVPM-ICSRJNTNSA-N 421.607 2.240 0 40 HEAB CCCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(OC)c(OC)c2)c1=O 57485841 ZACRKVNRIMZLMU-UHFFFAOYSA-N 403.460 2.291 0 40 HEAB COCCNC(=O)c1nnn(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)n1 71002436 XAORZJQTKBFAJC-UHFFFAOYSA-N 406.402 2.037 0 40 HEAB COc1cc2c(cc1OC)S(=O)(=O)N(Cc1ccn(-c3cccc(F)c3)n1)C2=O 71853630 QVUZUMICFDWYRN-UHFFFAOYSA-N 417.418 2.373 0 40 HEAB Cc1cc(-c2cnc(N3CCN(C)CC3)nc2[C@@H]2CCCN(c3cnccn3)C2)on1 72338460 PSFJVJIIKFZAND-QGZVFWFLSA-N 420.521 2.366 0 40 HEAB COCc1nnc(NC(=O)c2ccc(Cn3nnc4ccccc4c3=O)cc2)s1 72405556 YYHISVNIQGQWOK-UHFFFAOYSA-N 408.443 2.090 0 40 HEAB CN(C)C(=O)c1ccc(NC(=O)CN2CCOC[C@@H]2CC(=O)c2ccccc2)cc1 95975611 ULDRHAARWQAVLX-FQEVSTJZSA-N 409.486 2.301 0 40 HEAB COc1ncccc1C1(O)C[C@@H]2CC[C@@H](C1)N2C(=O)c1cccc(-n2nnnc2C)c1 100172234 URZBHQCOAIFBQR-ROUUACIJSA-N 420.473 2.029 0 40 HEAB CCC(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)[C@@H](C)CC)C4)nn3c(O)c2C1 100234581 BBQURORBWMANRI-GJZGRUSLSA-N 413.522 2.482 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCN3CCCC3=O)cc2)cc1 224181887 GIDGUEVQDIMGGJ-UHFFFAOYSA-N 415.515 2.172 0 40 HEAB COc1ccc(Br)c(C(=O)N2CC(Oc3cc(C)n(C)c(=O)c3)C2)c1 225696801 UVHKJCNEQPKTTF-UHFFFAOYSA-N 407.264 2.368 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccc(Cl)cc1Cl 408651512 BDYRPTXHMMGPEG-QEWLZKHVSA-N 423.252 2.282 0 40 HEAB CCOC(=O)C1=C(C)n2c(sc(=C(C)C)c2=O)=N[C@H]1c1ccc(O)c(OCC)c1 408731346 LWUGGUQJYDXTLW-KRWDZBQOSA-N 416.499 2.373 0 40 HEAB Cc1ccc(C(=O)NCc2nnc(SCC(=O)NCc3ccccc3)n2C)cc1 409328128 PHTCHCYMJJHKMB-UHFFFAOYSA-N 409.515 2.462 0 40 HEAB O=C(NCc1ccncc1OC[C@@H]1CCOC1)N[C@H](CO)Cc1c[nH]c2ccccc12 514116927 NYVUNGQPKNDWDM-APWZRJJASA-N 424.501 2.381 0 40 HEAB O=c1ccc(C2CC2)nn1CCNS(=O)(=O)Cc1ccc(C(F)(F)F)cc1 575618407 BGRQICSBSGDYLM-UHFFFAOYSA-N 401.410 2.259 0 40 HEAB CNC(=O)[C@@H]1CN(C(=O)c2ccccc2Cn2cccn2)CCN1Cc1ccccc1 585261857 YEIJBMMBXDXTNN-QFIPXVFZSA-N 417.513 2.004 0 40 HEAB COC(=O)[C@](NC(=O)COc1ccccc1)(Nc1nc(C)cs1)C(F)(F)F 2050285 AWAFOYFVBURKGN-HNNXBMFYSA-N 403.382 2.490 0 40 HEAB COC(=O)CSc1cc(=O)n(-c2cccc(C(F)(F)F)c2)nc1C(=O)OC 3052901 LNDDAHJDBMUKQF-UHFFFAOYSA-N 402.350 2.303 0 40 HEAB CC(=O)NCCNC(=O)c1cc(Cl)cc(Cl)c1I 3423044 ZJOQDJOOGIOJDY-UHFFFAOYSA-N 401.031 2.464 0 40 HEAB Cn1nnnc1SCCn1c(S(=O)(=O)Cc2ccccc2)nc2ccccc21 4622868 WQKFKNKFKHIULI-UHFFFAOYSA-N 414.516 2.326 0 40 HEAB COCCCNC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl 5059348 ADRAZERZIYNKAU-UHFFFAOYSA-N 404.916 2.046 0 40 HEAB C[C@@H](OC(=O)CNS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCc2ccccc21 5906412 WGCULWLKSGIJFT-WCRPCQDQSA-N 414.483 2.098 0 40 HEAB C[C@@H](Sc1nc(-c2ccccc2)n[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 6178660 LHIBJNOKLSZCSD-LLVKDONJSA-N 403.489 2.238 0 40 HEAB O=C(c1ccc2c(c1)OCO2)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 7737346 OVDIXTVLPMXWOQ-OAHLLOKOSA-N 407.426 2.473 0 40 HEAB Cc1nnc(SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)n1C1CC1 8248924 DONDJOZIHRLOJP-KRWDZBQOSA-N 420.560 2.229 0 40 HEAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCSCc1ccccc1F 10281354 ICIIEUHCBHAVBR-UHFFFAOYSA-N 408.476 2.020 0 40 HEAB COc1ccc(-c2nnc(O)c3c2[C@H](c2ccc(O)c(OC)c2)n2nnnc2N3)cc1 10295562 ZNYHNEZSJLSTRE-SFHVURJKSA-N 419.401 2.253 0 40 HEAB O=C(OCc1nnnn1Cc1ccccc1)C1CCN(C(=O)c2ccc(F)cc2)CC1 10892052 MEUXNCHZADATFQ-UHFFFAOYSA-N 423.448 2.456 0 40 HEAB O=C(Cc1ccc2c(c1)OCCO2)N1CCC(NS(=O)(=O)c2cccs2)CC1 11449841 WFFRDJMMEGHFOZ-UHFFFAOYSA-N 422.528 2.031 0 40 HEAB CCCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C 12231468 CMKQYRWWZPEWRP-UHFFFAOYSA-N 410.453 2.297 0 40 HEAB C[C@@H](SCc1ccc(C(=O)O)cc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 12779027 NFUIDZMUYLHLBI-CYBMUJFWSA-N 422.528 2.013 0 40 HEAB COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CN(C)CC(=O)Nc1cccc(C)c1C 12782671 HRQOLLMIJHEDQH-OAQYLSRUSA-N 423.513 2.300 0 40 HEAB Cc1cc(C)n2c(SCCOc3ccc(S(=O)(=O)N(C)C)cc3)nnc2n1 12795547 GLSUGKSKXLXMST-UHFFFAOYSA-N 407.521 2.163 0 40 HEAB NC(=O)c1ccc(NC(=O)CCN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 12865378 HZSIDNVNNLKDLL-UHFFFAOYSA-N 421.423 2.350 0 40 HEAB COc1ccccc1CNC(=O)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(C)C 12946691 VPNIZPRTNZKXGG-SFHVURJKSA-N 401.488 2.075 0 40 HEAB COc1ccc(OC)c(C2=NN(C(=O)CCC(=O)O)[C@@]3(C2)C(=O)Nc2ccccc23)c1 13626255 QEBXVPKENSJLIU-JOCHJYFZSA-N 423.425 2.353 0 40 HEAB COc1ccc(NC(C)=O)cc1NC(=O)CNC(=O)c1ccc(OC)c(OC)c1 15982196 KXHRROJQSYPEPS-UHFFFAOYSA-N 401.419 2.039 0 40 HEAB Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(C)CC3)c(=O)[nH]c2c1 19940558 PYSYLSJNXLAYRQ-FQEVSTJZSA-N 407.522 2.275 0 40 HEAB Cc1ccc(N(CC(=O)N2CCN(S(C)(=O)=O)CC2)Cc2ccccc2)cc1 23663377 GOCWWKYQJYZTRJ-UHFFFAOYSA-N 401.532 2.105 0 40 HEAB COc1ccc(C(=O)NCC(=O)NC[C@H](c2ccccc2)N2CCCC2)cc1OC 23740147 WMZXQWLXGGACDT-LJQANCHMSA-N 411.502 2.387 0 40 HEAB CN(C)S(=O)(=O)c1cc(C(=O)NCCc2ccccn2)ccc1Br 24043123 RKKYUSIPPZWTPJ-UHFFFAOYSA-N 412.309 2.067 0 40 HEAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN2CCO[C@@H](C)C2)cc1 24528089 PNIDFSXEGXIUKD-KRWDZBQOSA-N 411.502 2.327 0 40 HEAB COc1cc(C(C)=O)ccc1OC[C@H](O)CN(C)C[C@@H]1COc2ccccc2O1 32843136 WRNATTFOYCJVFZ-QZTJIDSGSA-N 401.459 2.409 0 40 HEAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)Cc2ccc3c(c2)OCCO3)cc1 32854677 IGKMEEWNJSALGL-UHFFFAOYSA-N 418.515 2.145 0 40 HEAB COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCCC[C@H]2CCO)C1=O 33584029 USTZJIIXMCRLNI-YSKWHIJTSA-N 404.488 2.495 0 40 HEAB O=C(NC1CCN(Cc2ccccc2)CC1)c1nc(N2CCOCC2)ncc1Cl 40141826 MDUJVBGMVWLHFZ-UHFFFAOYSA-N 415.925 2.361 0 40 HEAB CC[C@H](C)n1c(=O)c2ccccc2n(CC(=O)NCc2ccc3c(c2)OCO3)c1=O 44840557 XZDBGWSTBMESOO-AWEZNQCLSA-N 409.442 2.179 0 40 HEAB CCCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O 67665041 ANOQNYRWFAERCM-YTQUADARSA-N 404.507 2.385 0 40 HEAB in-vitro COc1cccc(CN2C[C@H](C(=O)N(C)C)[C@]3(CCc4ccccc4C(=O)N3)C2)c1 72334350 QBXYPJDWYNBQHM-QPPBQGQZSA-N 407.514 2.330 0 40 HEAB O=C(CN1CCN(C(=O)COc2ccc(F)cc2F)CC1)Nc1ccc(F)cc1 95349358 AYVRMJKNOITTPQ-UHFFFAOYSA-N 407.392 2.266 0 40 HEAB O=S(=O)(CCN1CCN(Cc2ccc(Br)cn2)CC1)c1ccccc1 95960371 XYOFHAMEUXKYNI-UHFFFAOYSA-N 424.364 2.436 0 40 HEAB CN(C)CCNC(=O)C[C@@H]1CC2(CCN(C(=O)c3cnccn3)CC2)c2ccccc21 96052893 XMZUNEGOUXJPCK-GOSISDBHSA-N 421.545 2.206 0 40 HEAB Cc1ccc(S(=O)(=O)N2CC[C@@]3(CN(c4ccccc4)C(=O)CN3C)C2)cc1F 96237837 FJQYLCVAGDKPLD-NRFANRHFSA-N 417.506 2.246 0 40 HEAB CCN1CC[C@]2(CN(CCOC)CC23CCN(C(=O)c2ccccc2F)CC3)C1=O 96262800 AEDDBBIWEJGIFC-QHCPKHFHSA-N 417.525 2.249 0 40 HEAB Cc1ccccc1C(=O)[C@@H](O)[C@H]1O[C@](O)(Cl)C[C@@]1(O)C(=O)c1ccccc1C 100339664 LUEQEPLOOLZFFL-WLRLJWMZSA-N 404.846 2.135 0 40 HEAB CC(C)C[C@H](NC(=O)[C@H]1CC[C@H](Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O 103466511 RCISSNOGVFMDHK-DAYGRLMNSA-N 415.490 2.112 0 40 HEAB COC(OC)[C@@]12O[C@@H]3CC[C@@H]4[C@H]3[C@@H]1[C@@H]1[C@H]3[C@@H]2[C@H]2CC[C@@H]5O[C@@](C(OC)OC)([C@@H]41)[C@H]3[C@@H]52 104288879 YFVHONRKYHJCFE-AKJIRPLCSA-N 418.530 2.303 0 40 HEAB CSc1cccc(N2C[C@@H](C(=O)NCCCN3C[C@H](C)O[C@H](C)C3)CC2=O)c1 105653900 USNCGMBRXBULGC-BBWFWOEESA-N 405.564 2.377 0 40 HEAB COC(=O)c1ccc(NC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)cc1 219430480 FNSKLXCVGVKWCV-UHFFFAOYSA-N 402.428 2.037 0 40 HEAB COc1ccc(CCNC(=O)[C@@H](C)N(c2ccccc2F)S(C)(=O)=O)cc1OC 220299066 FTWSOIVSNNIZOH-CQSZACIVSA-N 424.494 2.356 0 40 HEAB CCCSc1nnc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)s1 223205816 VHJZMGUDVXPEQE-LBPRGKRZSA-N 414.534 2.206 0 40 HEAB CCc1ccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3ccc(C)cc3O2)cc1 224488063 MVYIXROPGIIUKL-HXUWFJFHSA-N 418.515 2.280 0 40 HEAB CCS(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccccc2CN2CCCCC2)C1 224848968 DHNSJAGOCCUDEB-HXUWFJFHSA-N 407.580 2.350 0 40 HEAB COc1ccccc1OC[C@@H](C)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C 225683750 WROZMRJTEVGEMJ-GFCCVEGCSA-N 408.501 2.354 0 40 HEAB Cn1cnc(S(=O)(=O)N2CCCN(C(=O)C3(c4cccs4)CCCC3)CC2)c1 238817261 BTPBCBUULORROZ-UHFFFAOYSA-N 422.576 2.217 0 40 HEAB CC1CCN(CCC(=O)N2CCO[C@H](c3ncncc3-c3ccnc(N)c3)C2)CC1 257235509 GYDYSBORZLBUMC-IBGZPJMESA-N 410.522 2.143 0 40 HEAB O=c1c(=O)n2c(nn1Cc1cccs1)[C@@]1(CCN(Cc3ccccc3F)C1)CC2 306130330 JCUQHNBMVVFXIC-NRFANRHFSA-N 412.490 2.201 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1 408611436 WZQLZVBJFQSEDG-ZDUSSCGKSA-N 406.460 2.162 0 40 HEAB CCNS(=O)(=O)c1ccc(CC(=O)Nc2cc([C@@H]3C[C@H]4CC[C@H]3C4)[nH]n2)cc1 546796697 VEDMLRRVUUCOIZ-YQQAZPJKSA-N 402.520 2.793 0 40 HEAB CC(C)Oc1ccc(C(=O)NCc2c3c(c(O)c4c2OCO4)C(=O)N(C)CC3)cc1 604404892 INDHKJPGDSFGER-UHFFFAOYSA-N 412.442 2.466 0 40 HEAB biogenic CCS(=O)(=O)N1CCC([C@@H](C)N(C)C(=O)c2cc3cc(F)ccc3[nH]c2=O)CC1 1141735426 GXPAFTRJLYWKAU-CYBMUJFWSA-N 423.510 2.189 0 40 HEAB COCCn1cc(N2C[C@@H](C(=O)Nc3ccc(-n4cnc(C)c4C)cc3)CC2=O)cn1 1583985034 NUFMMLUZGOHRNL-KRWDZBQOSA-N 422.489 2.324 0 40 HEAB Nc1nc(N)nc(N(Cc2ccccc2)C[C@@H](O)c2cccc(OC(F)F)c2)n1 1655393258 YKUYMARZRKPXFD-OAHLLOKOSA-N 402.405 2.378 0 40 HEAB Cc1cc(=O)n(CC(=O)N2CCC[C@H](COc3ncccc3C(F)(F)F)C2)cn1 1776001406 QPTMIPIEJYJGKY-AWEZNQCLSA-N 410.396 2.283 0 40 HEAB c1ccc(CN2CCN(c3ncnc4[nH]cnc34)C[C@@H](Cc3cnccn3)C2)cc1 2037843753 HRGZGHZMDOGTIT-SFHVURJKSA-N 400.490 2.324 0 40 HEAB COc1ccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)C[C@H]2C)cn1 2086992648 KNLJTRBMZHSDNB-GFCCVEGCSA-N 407.400 2.257 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)c2cc3nc(C4CC4)cc(C(F)F)n3n2)cc1 2781396 GXFHHCIRWGKPET-UHFFFAOYSA-N 407.402 2.444 0 40 HEAB CC(=O)Nc1cccc(NC(=O)Cn2cnc3c(cnn3-c3ccccc3C)c2=O)c1 4479038 KMAMNKYYEMKOHX-UHFFFAOYSA-N 416.441 2.488 0 40 HEAB CCOc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(C)cc3)c2=O)cc1 5031720 AEPCAUQOSSNWJR-UHFFFAOYSA-N 418.457 2.382 0 40 HEAB COc1cc(-c2ccc(=O)n(CC(=O)NCCc3ccccc3)n2)cc(OC)c1OC 5409365 AYMYDJQLOUAKDV-UHFFFAOYSA-N 423.469 2.295 0 40 HEAB CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)c3n[nH]c4ccccc34)ccc21 7901182 WABVQZQDOHASIQ-UHFFFAOYSA-N 413.455 2.315 0 40 HEAB Cn1c(=O)c2c(nc(Cl)n2CCOc2cc(Cl)ccc2Cl)n(C)c1=O 8393668 SPRFZUWJCMXDGX-UHFFFAOYSA-N 403.653 2.473 0 40 HEAB Cc1ccccc1NC(=O)COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Cl 8571351 GNUJXFDJKQZKHI-UHFFFAOYSA-N 413.817 2.415 0 40 HEAB CCOCCn1c(=O)c2c(nc3n([C@H](C)c4ccccc4)c(C)c(C)n23)n(C)c1=O 8706240 WOEZKKCXIFVUBH-MRXNPFEDSA-N 409.490 2.412 0 40 HEAB Cn1cc(C(=O)NCCCc2ccccc2)c2[nH]c(=O)n(Cc3ccccc3)c(=O)c21 9659687 YDSNANXTJKZJDC-UHFFFAOYSA-N 416.481 2.439 0 40 HEAB COC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@H]1c1ccccc1 10273323 SSRRWMDXKSQNOP-SFHVURJKSA-N 400.456 2.250 0 40 HEAB CC(C)n1ncc2c(C(=O)O[C@H](C)C(N)=O)cc(-c3ccc4c(c3)OCCO4)nc21 11259199 LQKBAPFAGWRZHH-GFCCVEGCSA-N 410.430 2.481 0 40 HEAB CC(C)[C@H](NC(=O)c1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1)C(=O)O 13577200 AXEZTZMTWOIEKS-OALUTQOASA-N 421.453 2.419 0 40 HEAB COc1ccc(CCN2CCS(=O)(=O)c3c(F)c(F)nc(F)c32)cc1OC 13731520 DNESZKJPZXSIPO-UHFFFAOYSA-N 402.394 2.353 0 40 HEAB Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)c(C)c1 14101477 RJXSIZWBOKEILX-UHFFFAOYSA-N 415.559 2.235 0 40 HEAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NN1C(=O)N[C@@](C)(c2ccccc2)C1=O 14254489 PPHPYTQSPSZUOJ-XXBNENTESA-N 418.453 2.449 0 40 HEAB Cc1nc(C)c(CCC(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)c(=O)[nH]1 16470762 CIIVXMKTBOLPEW-UHFFFAOYSA-N 424.457 2.177 0 40 HEAB COCCN1C[C@@H](C(=O)N[C@@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)CC1=O 19461489 GAYUXKIIAWZNMQ-QFBILLFUSA-N 423.517 2.163 0 40 HEAB CCCOc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1Br 19619470 LRMPUTXPISZDNI-UHFFFAOYSA-N 421.357 2.239 0 40 HEAB CNCc1cc(N(C)C)nc([C@@H]2CCCN(CC(=O)Nc3ccc(OC)cc3)C2)n1 19709557 QBDSSHLCYWVPRS-MRXNPFEDSA-N 412.538 2.089 0 40 HEAB Cc1cc(C)n(-c2ccc(Cl)c(C(=O)N3CCC4(CC3)NC(=O)N(C)C4=O)c2)n1 19718352 FWDLGUGFOLFTQX-UHFFFAOYSA-N 415.881 2.299 0 40 HEAB CCn1nccc1C(=O)N1CCC[C@H](N(C)S(=O)(=O)c2cccc(F)c2)CC1 19749861 XURCGNYYWMOUGX-INIZCTEOSA-N 408.499 2.358 0 40 HEAB CC(=O)N1CCCN(CC[C@H]2CN(C(=O)CC(C)(C)C)CC[C@H]2CC(=O)O)CC1 20463197 KLPZBKVRTBBYOZ-OALUTQOASA-N 409.571 2.306 0 40 HEAB biogenic,in-vitro CCOC(=O)c1c(NC(=O)COC(=O)Cc2ccccc2F)sc(C(N)=O)c1C 28939060 FEHBYUPGLQTFDV-UHFFFAOYSA-N 422.434 2.196 0 40 HEAB O=C(CCn1nnc2ccccc2c1=O)OCc1ccc(C(=O)N2CCCC2)cc1 31642095 FSOIOUXQHIBLQH-UHFFFAOYSA-N 406.442 2.161 0 40 HEAB Cc1cccc(NC(=O)CN(C)CCC(=O)N2CCN(c3ccccn3)CC2)c1C 32776726 XIUFCIPVKNOTKE-UHFFFAOYSA-N 409.534 2.308 0 40 HEAB C[C@H]1CN(S(=O)(=O)N2CCN(Cc3csc4ccccc34)CC2)C[C@@H](C)O1 32895771 FLYJKUJMOBYBLF-IYBDPMFKSA-N 409.577 2.373 0 40 HEAB CC(=O)c1cccc(NC(=O)CSc2nc3cc(S(N)(=O)=O)ccc3n2C)c1 32946659 YHEVZAALBYSNMF-UHFFFAOYSA-N 418.500 2.154 0 40 HEAB CC(C)NC(=O)CN1CCN(C(=O)c2cc(Br)ccc2Cl)CC1 36389603 SHHPRLMOPXCZCD-UHFFFAOYSA-N 402.720 2.385 0 40 HEAB O=S(=O)(NCCCn1nc2c(c1C(F)(F)F)CCC2)c1cnn(C(F)F)c1 36614879 XYYVWCAPSBFAOC-UHFFFAOYSA-N 413.372 2.351 0 40 HEAB O=C(c1cnc2nc(O)[nH]c(=O)c2c1)N1CCN(Cc2cccc3ccccc23)CC1 48245190 CTMVKUSPJYSRFJ-UHFFFAOYSA-N 415.453 2.135 0 40 HEAB COc1cccc(-c2ccc(=O)n(CC(=O)NCC3(CC(=O)O)CCCCC3)n2)c1 49548253 YNLHFSAXAHHUMH-UHFFFAOYSA-N 413.474 2.460 0 40 HEAB Cc1cc(C)cc(N2C(=O)CN(CCc3cccs3)[C@H]3CS(=O)(=O)C[C@H]32)c1 57747733 SBMXRZPGQSLSIL-RBUKOAKNSA-N 404.557 2.422 0 40 HEAB C[C@H](NC(=O)CS(=O)(=O)c1nnc(C(F)(F)F)n1C)c1cccc(Cl)c1 58158016 RYFBBILAPLEBAM-QMMMGPOBSA-N 410.805 2.138 0 40 HEAB CCOCCCNC(=O)c1cccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)c1 59308323 LDQVRGOSGZNNRI-UHFFFAOYSA-N 422.485 2.271 0 40 HEAB Cc1ccc(CNC(=O)Cn2nc(S(=O)(=O)c3ccc(C)cc3)ccc2=O)cc1 62006703 KZKFMGGYBGKUIX-UHFFFAOYSA-N 411.483 2.009 0 40 HEAB CN1CCCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)CC1 67262638 SJANDIJZWKPOQV-UHFFFAOYSA-N 422.514 2.252 0 40 HEAB CCc1cc(N2CCCC2)nc(C2CCN(C(=O)C[C@@H]3CCS(=O)(=O)C3)CC2)n1 72337241 UWTAONFFBDEBCB-INIZCTEOSA-N 420.579 2.170 0 40 HEAB Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(Cc3nsc(N(C)C)n3)C2)cc1 84160356 UUIIQPSCVHOHRW-HNNXBMFYSA-N 409.581 2.103 0 40 HEAB CN1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)CC1 89382753 ALYAVETZLOBSKM-UHFFFAOYSA-N 401.467 2.322 0 40 HEAB CCOCCO[C@@H](C)C(=O)NCc1ccc(N(C)C(=O)[C@H](C)OCCOCC)cc1 95451335 BHLREROCOQAMRA-ROUUACIJSA-N 424.538 2.149 0 40 HEAB O=C(NC1CCCC1)N1CCC2(CC1)O[C@H](C(=O)N1CCCCC1)Cn1ccnc12 96144793 DJNNZGAYDXFNOC-SFHVURJKSA-N 415.538 2.238 0 40 HEAB COCCn1cnc2ccc(NC(=O)[C@H](C)N3Cc4ccccc4C3=O)cc2c1=O 96232198 AOTGIMOHIRSSET-AWEZNQCLSA-N 406.442 2.026 0 40 HEAB O=C(Nc1nccs1)[C@H]1[C@H]2CC[C@@H](C2)N1S(=O)(=O)c1ccc2c(c1)OCCO2 101007724 MQRCNFNOFGUNQC-MQIPJXDCSA-N 421.500 2.095 0 40 HEAB CCc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@H]32)cc1 101169287 NKLGIGMVMOMDQC-MSOLQXFVSA-N 413.384 2.459 0 40 HEAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 139276682 COCMFMBNEAMQMA-OMUWFUHFSA-N 424.578 2.420 0 40 HEAB COc1ccc2c(c1)CCC[C@@H]2NS(=O)(=O)c1nnc(NC(=O)C(C)C)s1 223309348 GOQKAXQKILUDQD-AWEZNQCLSA-N 410.521 2.497 0 40 HEAB COc1ccccc1OCCNC(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223626109 MQBBZHGYGMSSQP-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB O=C(c1ccco1)N1C[C@H](c2cccnc2)[C@@]2(C1)OCCN(Cc1ccncc1)C2=O 306138475 RYLKLMQPUKIBBG-AUSIDOKSSA-N 418.453 2.107 0 40 HEAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccccn3)c2=O)=N1 409040467 YCGNSHUOBAXTAU-LYDJUCFBSA-N 405.479 2.193 0 40 HEAB O=C(c1cccc2nc(O)oc12)N1CCC[C@@H](NS(=O)(=O)c2cccc(F)c2)C1 502971517 SMIVMLXYUCESPR-CYBMUJFWSA-N 419.434 2.256 0 40 HEAB O=C(c1cc(O)nc2ccc(F)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1 523085370 VNUXKTJEPWBDAU-UHFFFAOYSA-N 415.446 2.226 0 40 HEAB Cc1cc(C)nc(Nc2nccnc2[C@@H]2CCCN2C(=O)/C=C/c2cnn(C)c2)n1 585290834 GDKIFJPEFKSOHM-LXXRFIIISA-N 404.478 2.737 0 40 HEAB O=C1CS(=O)(=O)c2cc(NC(=O)c3ccsc3Br)ccc2N1 1583788009 YWBAWRNDULFXPH-UHFFFAOYSA-N 401.263 2.489 0 40 HEAB C[C@@H]1C[C@@H]2CN(c3ncnc4c3cnn4C)C[C@@H]2N1c1nccc(C(F)(F)F)n1 1888880031 LRVSUSBQWJBINW-WZRBSPASSA-N 404.400 2.276 0 40 HEAB COC(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1 801335 PBSYXDMQVRLJOT-KRWDZBQOSA-N 406.435 2.404 0 40 HEAB Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)O)c2)c(=O)n(-c2ccccc2)n1C 3326591 RQPNYKVYJSYGHL-UHFFFAOYSA-N 401.444 2.008 0 40 HEAB COCCCn1c(C)cn2c3c(=O)n(Cc4ccc(Cl)cc4)c(=O)n(C)c3nc12 4251087 FZOKTOFIWRHYTJ-UHFFFAOYSA-N 415.881 2.196 0 40 HEAB Cc1ccc(Cc2nn3c(SCC(=O)NC4CCCCC4)nnc3[nH]c2=O)cc1 4251418 ZSQYUDJYBDGFCX-UHFFFAOYSA-N 412.519 2.253 0 40 HEAB C[C@@H](OC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)NCc1ccc2c(c1)OCO2 4581671 DHKWHQAVKOPEAC-LLVKDONJSA-N 414.439 2.321 0 40 HEAB O=C(NC[C@H]1CCCO1)c1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1 5307232 SCCOHOHOJHOZSG-UXHICEINSA-N 405.454 2.489 0 40 HEAB CNC(=O)NC(=O)[C@H](C)Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 5362624 FEFCRKXDLZGSJN-ZDUSSCGKSA-N 420.514 2.329 0 40 HEAB CN(C(=O)CSc1ncnc2sc3c(c12)CCCC3)[C@H]1CCS(=O)(=O)C1 6112022 WFMSIRCMHFJWKS-NSHDSACASA-N 411.574 2.308 0 40 HEAB COc1ccc(OCCOc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)cc1 6127750 GMSMXHPUERYSPV-UHFFFAOYSA-N 420.487 2.036 0 40 HEAB COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1OC 6377813 JODHISCOIISNMD-UHFFFAOYSA-N 420.487 2.285 0 40 HEAB O=C(O)CNC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1 6575089 SCHXDIJMIOESRJ-KRWDZBQOSA-N 402.472 2.416 0 40 HEAB Cc1cccc(-n2c(SCC(=O)NCc3ccco3)nnc2N2CCOCC2)c1 6993825 TXYVFWDCCBKWAM-UHFFFAOYSA-N 413.503 2.414 0 40 HEAB O=C(O)c1cccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c1 7728435 XTHBVTBFQRYYHY-CQSZACIVSA-N 404.444 2.094 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)Cc2ccc(Cl)cc2Cl)cc1 9402828 ASAKBGFTYRGCKK-UHFFFAOYSA-N 417.270 2.365 0 40 HEAB COc1cc(OC)c(NC(=O)CCNS(=O)(=O)c2c(C)noc2C)cc1Cl 11603613 PVSKMYUXUPXBBQ-UHFFFAOYSA-N 417.871 2.269 0 40 HEAB O=C(c1ccccc1Cl)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 12390195 ANJPRYCXUPSZFV-UHFFFAOYSA-N 422.919 2.491 0 40 HEAB CCOC(=O)CS(=O)(=O)c1nc(-c2cn(CC)nc2C)cc(C(F)(F)F)n1 12396792 WDIVEDACDDDIOA-UHFFFAOYSA-N 406.386 2.024 0 40 HEAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCN3CCOCC3)cc2)cc1C 12556952 GWBRTNIDMRVKRJ-UHFFFAOYSA-N 417.531 2.166 0 40 HEAB O=C(NCCc1cccs1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 12788935 ZGRPSMRJVWCCCO-UHFFFAOYSA-N 414.936 2.395 0 40 HEAB C[C@@H]1CCC[C@H](NC(=O)CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)[C@@H]1C 13042319 JWFWVPODMHJUPB-MDZRGWNJSA-N 411.543 2.073 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)CSc2ccc(NC(=O)C(C)C)nn2)n1 13702170 HISRMBWSPRBXEB-UHFFFAOYSA-N 423.520 2.364 0 40 HEAB Cc1csc(CC(=O)N2CCN(C(=O)c3ccc(-n4nccc4C)cc3)CC2)n1 14066436 QEFJATJMVDQTFU-UHFFFAOYSA-N 409.515 2.473 0 40 HEAB CN1C(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)cc2C1=O 16016865 YPIIOCJHVNREPK-UHFFFAOYSA-N 421.862 2.068 0 40 HEAB CCCCCCN1C(=O)[C@H]([C@H]2OC(=O)c3c2ccc(OC)c3OC)C(=O)N=C1O 17112436 PKCLLYZKWMXFRS-CABCVRRESA-N 404.419 2.395 0 40 HEAB biogenic CCC(=O)N1CCc2cc(S(=O)(=O)N3CCCN(c4ccccn4)CC3)ccc21 19499164 PWOHOUOAOKKLPF-UHFFFAOYSA-N 414.531 2.282 0 40 HEAB COc1ccc(-c2nccnc2[C@@H]2CN(C(=O)CCc3nc(C)no3)CCO2)cc1 19693312 KTWRQAMPHCOKHS-KRWDZBQOSA-N 409.446 2.376 0 40 HEAB COc1ccc(CN2CCN(C(=O)COc3ccccc3)CC2)c(OC)c1OC 19841987 FKTNXXBZABYQQA-UHFFFAOYSA-N 400.475 2.436 0 40 HEAB CC(=O)N[C@H](CC(=O)N1C[C@@H](C(=O)N(C)C)Oc2ccccc21)c1ccc(C)cc1 21709947 QNIBZJUXLBAMFJ-NQIIRXRSSA-N 409.486 2.445 0 40 HEAB C[C@@H](NC(=O)COC(=O)CN(C)c1ncccn1)c1ccc(Br)cc1 23199539 DIGNGQJKESQCCT-GFCCVEGCSA-N 407.268 2.096 0 40 HEAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)Cn2nc(-c3cccs3)oc2=O)c1 31760892 MKYHWIRPGQEJKI-UHFFFAOYSA-N 413.864 2.260 0 40 HEAB CCCn1c(=O)n(CC(=O)Nc2ccc(C)c(C)c2)c2cc(S(N)(=O)=O)ccc21 32776994 UBQLKDDGBNNWNL-UHFFFAOYSA-N 416.503 2.116 0 40 HEAB CCOc1ccc(CN2CCN(C(=O)[C@@H]3CCCN(c4ncccn4)C3)CC2)cc1 32795874 SUUWGOHAOQQUJD-HXUWFJFHSA-N 409.534 2.436 0 40 HEAB O=C1NC2(CCN(S(=O)(=O)c3ccccc3)CC2)N=C1c1cccc(Cl)c1 35432615 WDVSFPTXIVZCOU-UHFFFAOYSA-N 403.891 2.440 0 40 HEAB Cc1ccc(-c2nnc(S)n2CC(=O)N2CCC(c3nnc4n3CCC4)CC2)cc1 40150220 KBMIUJJGOBGATF-UHFFFAOYSA-N 423.546 2.486 0 40 HEAB O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)Nc1ccc(F)c(Cl)c1 40478180 QJIFGZIMIMRUKK-UHFFFAOYSA-N 412.812 2.468 0 40 HEAB COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccc(F)cc2)S(C)(=O)=O)c1 44847493 VAQBWRPTKRRXOW-CYBMUJFWSA-N 410.467 2.486 0 40 HEAB O=C(Cn1nc(N2CCN(Cc3ccccc3)CC2)ccc1=O)Nc1ccccc1F 44917001 SDPORCTVCHRRQK-UHFFFAOYSA-N 421.476 2.343 0 40 HEAB COC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccccc1 57414198 RZXRWTRMWNYTDK-OAQYLSRUSA-N 412.534 2.418 0 40 HEAB Cc1ccc(N2C(=O)CN(Cc3ccc(F)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1C 57738321 WKCDCQPVAGQTEN-VQTJNVASSA-N 402.491 2.457 0 40 HEAB O=C(CCC(=O)N1CCN(c2ccccn2)CC1)Nc1nnc(C2CCC2)s1 61717962 ZPNQFCZELYZGJG-UHFFFAOYSA-N 400.508 2.268 0 40 HEAB CCOC(=O)N1CCC(NC(=O)CN(C)c2nc3c(OC)cccc3s2)CC1 70973418 WCDOXQAXMQYOJN-UHFFFAOYSA-N 406.508 2.478 0 40 HEAB COC(=O)CNC(=O)c1cccc(NC(=O)[C@@](C)(c2ccc(F)cc2)N(C)C)c1 72301510 JDLBEMWTWFQBHA-OAQYLSRUSA-N 401.438 2.144 0 40 HEAB CC(C)OCCN1CCC(NC(=O)CCC(=O)N2CCc3sccc3C2)CC1 72310431 LKMRDHHNQJBPAY-UHFFFAOYSA-N 407.580 2.419 0 40 HEAB Cc1nc([C@@H]2CCCN(C(=O)CN(C)C)C2)ncc1C(=O)NCc1ccc(F)cc1 72345541 SVNQMPBHUWFRCV-QGZVFWFLSA-N 413.497 2.122 0 40 HEAB CC(=O)NCC(=O)N1CCC[C@@H]1c1ccnc(Nc2cc(C(F)(F)F)ccn2)n1 72378006 HOCJCSVIWPPNHN-CQSZACIVSA-N 408.384 2.434 0 40 HEAB CC[C@@H](C)C(=O)N1CCC(c2nc3c(c(=O)[nH]2)CN(C(=O)c2cccnc2)CC3)CC1 72398917 CPESXGKJGNJFJT-OAHLLOKOSA-N 423.517 2.116 0 40 HEAB CN(C(=O)Cn1ccn2c(Br)c(Br)cc2c1=O)C1CC1 95943730 BRBVXRYCVZFUEX-UHFFFAOYSA-N 403.074 2.247 0 40 HEAB Cc1cccc(OCCCCC(=O)N2CCC(N3CCS(=O)(=O)CC3)CC2)c1 95996819 NEBQHHVLXCTINU-UHFFFAOYSA-N 408.564 2.266 0 40 HEAB Cc1ccc(S(=O)(=O)N2CC[C@@]3(C[C@@H]3C(=O)NCc3cccnc3)C2)cc1F 96227031 GEQARORJHWLDJN-YLJYHZDGSA-N 403.479 2.246 0 40 HEAB CCN1CC[C@@]2(CN(c3ncccn3)CC23CCN(CC2CCOCC2)CC3)C1=O 97952904 OUXYYSFZZWULQP-HSZRJFAPSA-N 413.566 2.044 0 40 HEAB COC(=O)C1=NN(c2ccccc2OC)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 100117711 DSGRLFQRBDLZQS-RDJZCZTQSA-N 413.817 2.256 0 40 HEAB Cc1nnn(C23C[C@@H]4C[C@H](CC(C(=O)N5CCN(c6ccccn6)CC5)(C4)C2)C3)n1 100891672 ZMOGAAXDCIPUTM-NFAVZRQZSA-N 407.522 2.021 0 40 HEAB Cn1cnc(S(=O)(=O)N2CCC(N3CCC(Oc4ccccc4F)CC3)CC2)c1 217403567 HYKUFYNLPSRHCZ-UHFFFAOYSA-N 422.526 2.256 0 40 HEAB COc1ccc(OC)c(N([C@H](C)C(=O)N2CCc3ccccc3C2)S(C)(=O)=O)c1 220209834 SVDQJPBHVFBKGM-OAHLLOKOSA-N 418.515 2.443 0 40 HEAB COc1ccc(N([C@@H](C)C(=O)NCCOc2cccc(OC)c2)S(C)(=O)=O)cc1 223697206 XAGPJADQOYBWNS-HNNXBMFYSA-N 422.503 2.054 0 40 HEAB COc1ccc(N2C[C@@H]3C[C@@]3(C(=O)Nc3ccc(OC)c(OC)c3)S2(=O)=O)cc1 225938506 FKTNYSLKYLWHOW-RNODOKPDSA-N 418.471 2.260 0 40 HEAB O=C(NCc1nnc2ccc(-c3ccsc3)nn12)c1cnn(-c2ccccc2)n1 238877329 OJQLJTITLDRJHT-UHFFFAOYSA-N 402.443 2.364 0 40 HEAB Cc1ccnc(N2CC(F)(F)C[C@]3(CCCN(Cc4cc(C)nn4C)C3=O)C2)n1 306124084 BFRWTTCNEVPKMT-LJQANCHMSA-N 404.465 2.481 0 40 HEAB O=C(N=c1cc[nH]cc1)c1cccc(NC(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)c1 505754899 OBWQXUUXTVFMSZ-ZDUSSCGKSA-N 406.364 2.105 0 40 HEAB CCOC(=O)c1ccc(NC(=O)C[S@](=O)CC(=O)Nc2ccc(C)cc2)cc1 526835581 XAHDQWBHZYQVDU-MUUNZHRXSA-N 402.472 2.498 0 40 HEAB O=C(N[C@@H]1CS(=O)(=O)C[C@H]1NCc1ccccc1Cl)C(Cl)(Cl)Cl 575421062 MUOBQWGFPQIWDU-GHMZBOCLSA-N 420.145 2.082 0 40 HEAB C=CC(=O)Nc1ccc(O)c(C(=O)N[C@H]2COC3(C2)CN(C(=O)OC(C)(C)C)C3)c1 1584254752 JEWYPXQUCROZRO-CQSZACIVSA-N 417.462 2.025 0 40 HEAB O=C(Nc1cccc(C(=O)N2CCC[C@H](O)C2)c1)c1cc2c(nc1O)CCCC2=O 1632133570 GVYMHKCTGJCFQE-HNNXBMFYSA-N 409.442 2.155 0 40 HEAB Cc1cc(N2CCC[C@@](O)(CNC(=O)CCCn3c(C)nc4ccccc43)C2)ncn1 2037880026 MKJYOAGZBNIXDT-HSZRJFAPSA-N 422.533 2.371 0 40 HEAB CCCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2c1c(=O)n(C)c(=O)n2C 880794 IXTQPRVCULSPDV-UHFFFAOYSA-N 415.519 2.191 0 40 HEAB Cc1cc2cc(CN(CCCO)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2cc1C 4132977 UVDBIDJWEAHSES-GOSISDBHSA-N 403.548 2.383 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 4937874 YJNKLZOBGNWEEF-JTQLQIEISA-N 412.851 2.383 0 40 HEAB O=C(NC[C@@H]1CCCO1)c1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1 5307228 SCCOHOHOJHOZSG-PMACEKPBSA-N 405.454 2.489 0 40 HEAB Cc1ccc2c(CC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)coc2c1 6653835 URQNMZPXPPJBHO-UHFFFAOYSA-N 418.453 2.427 0 40 HEAB CCSc1nnc(NC(=O)CN2C(=O)N[C@@](CC)(c3ccccc3)C2=O)s1 6784304 XHDLLVRSQZXTBL-KRWDZBQOSA-N 405.505 2.446 0 40 HEAB C[C@@H](OC(=O)[C@@H]1COc2ccccc2O1)C(=O)c1ccc(NS(C)(=O)=O)cc1 7026247 VSOJAUYQHOVJSY-PXAZEXFGSA-N 405.428 2.013 0 40 HEAB CNC(=O)[C@H]1CN(CC(=O)Nc2cccc(Br)c2)c2ccccc2O1 7252853 TWQLSLMSQUOZFA-MRXNPFEDSA-N 404.264 2.401 0 40 HEAB O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 7671571 IEQAKWDXQSYUNF-UHFFFAOYSA-N 420.462 2.134 0 40 HEAB COCCNC(=O)NC(=O)COC(=O)c1oc2ccc(Br)cc2c1C 8878851 JJDWLWONXVSMTQ-UHFFFAOYSA-N 413.224 2.133 0 40 HEAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1C(=O)c2ccccc2C1=O 10630931 MOMDXIQWLZLIKQ-UHFFFAOYSA-N 419.359 2.399 0 40 HEAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@@H](NC(=O)COCCN2CCCC2=O)C1 12238501 KEFNKKQILBZTHL-SFHVURJKSA-N 423.517 2.307 0 40 HEAB NC(=O)[C@H]1Cc2ccccc2CN1C(=O)C1CCN(c2nc3ccccc3o2)CC1 12755459 URMQXLRQVDFOFU-LJQANCHMSA-N 404.470 2.483 0 40 HEAB COc1ccc(NC(=O)CCNC(=O)c2cccc(C)c2)cc1S(=O)(=O)N(C)C 12824987 JNSCQAUOLOBQKS-UHFFFAOYSA-N 419.503 2.013 0 40 HEAB CCCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(F)c(F)c1)c(=O)n2CCC 13069884 XVORUTRCIVUJCQ-UHFFFAOYSA-N 419.432 2.487 0 40 HEAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1 14237981 FRZKIAJOYZEFNL-MRXNPFEDSA-N 415.440 2.483 0 40 HEAB C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)COCC(=O)O)nc3[C@@H](C)[C@H]21 15708926 ISMLNHDHMGVEJP-GIIYFWHKSA-N 422.503 2.436 0 40 HEAB biogenic,in-vitro CN(C)C[C@@H]1CN(S(=O)(=O)C2CCCCC2)C[C@H]1c1ccnc(N2CCCC2)n1 19583336 QBDIMYXPCMZWDY-IEBWSBKVSA-N 421.611 2.316 0 40 HEAB COc1ccc(CCNC(=O)NC2CCN(C(=O)c3ccoc3)CC2)cc1OC 22965933 KBUKNTKKTZZKQQ-UHFFFAOYSA-N 401.463 2.443 0 40 HEAB CC(=O)N1CCC(C(=O)NCc2ccnc(-n3cccn3)c2)(c2ccccc2)CC1 25123319 NXMLAYNYNZKPRT-UHFFFAOYSA-N 403.486 2.464 0 40 HEAB C[C@@H]1C(=O)N(C[C@@H](O)COCc2ccc3c(c2)OCO3)C(=O)N1c1ccc(F)cc1 32750998 UVSMLZHRBKWLDL-CXAGYDPISA-N 416.405 2.289 0 40 HEAB CCOC(=O)[C@H]1CCCN(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)C1 33005298 GCVRUGCGWYJCTD-HNNXBMFYSA-N 402.472 2.150 0 40 HEAB COc1ccc(OC)c2c1CN(CN1C(=O)[C@H](C)N(c3ccccc3)C1=O)C[C@H]2O 36391043 PJJLUIDIDNSOLE-WMLDXEAASA-N 411.458 2.368 0 40 HEAB Cc1cc(C)n(-c2ccc(CNC(=O)CCCN3C(=O)NC4(CCCC4)C3=O)cn2)n1 40145583 UJMSDQDELYAZSA-UHFFFAOYSA-N 424.505 2.145 0 40 HEAB COc1ccc(-c2ccc(=O)n(CC(=O)NC3Cc4ccccc4C3)n2)cc1OC 44901917 NKJMUAAWGDURJB-UHFFFAOYSA-N 405.454 2.211 0 40 HEAB CC1CCN(S(=O)(=O)c2ccc3nn(Cc4cc(F)cc(F)c4)c(=O)n3c2)CC1 49407990 GIDHNEWGYQMNCI-UHFFFAOYSA-N 422.457 2.243 0 40 HEAB O=C(CN1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2)N1CCCC1 67317615 PZZQSDYKVVZCQL-UHFFFAOYSA-N 412.412 2.281 0 40 HEAB Cc1cc(-c2cc(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)nc2C(C)C)on1 72340997 WLCQWPPGHVBXIN-UHFFFAOYSA-N 410.430 2.375 0 40 HEAB CNC(=O)c1sc2ccccc2c1C[C@H]1CCCCN1C(=O)CCn1cnnn1 72370568 GJIPGVADMBMIGN-CQSZACIVSA-N 412.519 2.261 0 40 HEAB Cc1noc(C)c1S(=O)(=O)NC1(c2nc(-c3cnccn3)no2)CCCCC1 77197538 XDXFBMACNXMGTM-UHFFFAOYSA-N 404.452 2.269 0 40 HEAB CC(C)S(=O)(=O)[C@H](C)C(=O)NCc1cc(Br)c2c(c1)OCCO2 84622108 PEPNEESOWQDRBV-SNVBAGLBSA-N 406.298 2.048 0 40 HEAB C[C@H](C[S@](C)=O)N(C)C(=O)[C@@H]1CCN(c2ccccc2Br)C1=O 96012177 PDRHAWRPNVKJQE-YCDSQXFLSA-N 401.326 2.027 0 40 HEAB COc1cc([C@@H]2SCC(=O)Nc3c2c(O)nn3C2CCOCC2)cc(OC)c1O 96117355 KRIPJABSBFBDKB-KRWDZBQOSA-N 421.475 2.438 0 40 HEAB Cc1cccc(CN2CCS(=O)(=O)[C@@H]3CCN(C(=O)c4ccccc4)CC[C@@H]32)n1 96251635 RNZJETLESIBEIS-LEWJYISDSA-N 413.543 2.294 0 40 HEAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Cl)cc4)[C@@H]3C2=O)cc1 101416418 SXYCKERZUGOHDE-IRXDYDNUSA-N 413.821 2.281 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102529455 OQTAVZYWLPAZDU-GHSJJHLASA-N 408.454 2.245 0 40 HEAB COc1ccc(OC)c(CNS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)c1 223881223 XDBVPACMYSKHDS-UHFFFAOYSA-N 422.503 2.329 0 40 HEAB Cc1ccc(C)c(N([C@@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)c1 225253627 YZEJPJUXJYWQTH-DLBZAZTESA-N 418.515 2.414 0 40 HEAB CN1CCN(N2CNC3=N[C@@H]([C@@H]4CC=CCC4)n4c(nc5ccccc54)N3C2)CC1 226313342 ZGZGYXPDSCPVNJ-YLJYHZDGSA-N 406.538 2.050 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)C2CCOCC2)CC1 257332911 XZHTXZJNCZBCTF-MQSCRBSSSA-N 402.535 2.249 0 40 HEAB O=C(C1CC1)N1CC[C@@]2(C1)CN(Cc1ccccn1)S(=O)(=O)c1ccccc1O2 306137929 RKEROZMGVBRBJP-OAQYLSRUSA-N 413.499 2.046 0 40 HEAB Cn1c(CCNC(=O)c2cccc(-n3ccnc3S(C)(=O)=O)c2)nc2ccccc21 390829366 YDIVMDDMHZMEFZ-UHFFFAOYSA-N 423.498 2.135 0 40 HEAB O=C(c1cccc2nc(O)oc12)N1CCC[C@H](NS(=O)(=O)c2cccc(F)c2)C1 502971518 SMIVMLXYUCESPR-ZDUSSCGKSA-N 419.434 2.256 0 40 HEAB CC[C@@H]1Oc2ccc(S(=O)(=O)NC(=O)c3cccc(COC)c3)cc2NC1=O 585281637 NPOGOGRFHCCOAF-INIZCTEOSA-N 404.444 2.061 0 40 HEAB CC[C@@H]1Oc2ccc(S(=O)(=O)NC(=O)c3cnc4ccccc4c3)cc2NC1=O 585281941 UXUDZWPDLBGJIB-KRWDZBQOSA-N 411.439 2.463 0 40 HEAB O=C([C@@H]1CN(CC2CCOCC2)[C@H]2c3cc(F)ccc3OC[C@@H]12)N1CCC(O)CC1 1772595853 OLKRMWNVKMFASD-URVUXULASA-N 418.509 2.217 0 40 HEAB O=S(=O)(N1CCCC1)N1CC[C@@H](COc2ccc(-c3cccc(F)c3)nn2)C1 1888906233 NRTPEXXOFJJCQB-OAHLLOKOSA-N 406.483 2.324 0 40 HEAB O=C(COc1ccc(Cl)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 899808 ARCVQLOHAWIJAY-UHFFFAOYSA-N 408.907 2.393 0 40 HEAB CCOc1ccc(-n2nnnc2SCC(=O)NCc2ccc3c(c2)OCO3)cc1 928678 FQPVVJNQLARHGA-UHFFFAOYSA-N 413.459 2.198 0 40 HEAB CC(C)(NC(=O)N1CCOCC1)c1cccc(C(C)(C)NC(=O)N2CCOCC2)c1 952008 UEGWFDMCEAIRSE-UHFFFAOYSA-N 418.538 2.240 0 40 HEAB Cc1ccc(C(=O)NC(=S)NC[C@@H]2CCCO2)cc1I 1298500 XGEYPNNSFUDEQV-NSHDSACASA-N 404.273 2.383 0 40 HEAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N[C@@H](Cc1ccccc1)C(=O)O 2151580 OWFZDADMSQYQET-IBGZPJMESA-N 407.422 2.473 0 40 HEAB biogenic CCOc1cc(/C=C2/NC(=S)N(CC)C2=O)c(Br)cc1OCCO 2178076 DKGQOYPYYMLWAE-KPKJPENVSA-N 415.309 2.296 0 40 HEAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1 6756346 SDUNUGVTDCADCT-UHFFFAOYSA-N 415.515 2.232 0 40 HEAB C[C@@H](OC(=O)CNC(=O)c1ccc(Br)o1)C(=O)Nc1cccc(F)c1 7119410 ZYGFLCGUKIHRRN-SECBINFHSA-N 413.199 2.481 0 40 HEAB Cc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)Nc3ccc(C(N)=O)cc3)cnc12 7256007 WMHPLNNZTCYMBT-UHFFFAOYSA-N 407.455 2.361 0 40 HEAB COc1cccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)c1 7881543 IBBOTAUCNKOBSI-OAHLLOKOSA-N 413.426 2.491 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)ccc1Cl 8014620 CMSSHGGYHFDQJU-SECBINFHSA-N 409.851 2.220 0 40 HEAB COc1cccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 8075114 BOHLYWBQWGHBFU-UHFFFAOYSA-N 403.504 2.220 0 40 HEAB CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2ncccn2)c1=S 8089963 RGAJGSGMANQDLK-UHFFFAOYSA-N 411.491 2.101 0 40 HEAB CCCC1(CCC)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 8165153 MQQCGEPKWWXDCD-UHFFFAOYSA-N 402.495 2.353 0 40 HEAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)C1=O 8312984 CVIVHRUIVNEDNT-UZUQRXQVSA-N 423.469 2.190 0 40 HEAB CCCN(C(=O)[C@@H](C)Oc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8391175 RHAPVUVNXXNKDT-MRXNPFEDSA-N 422.485 2.378 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](Cc2cn(C)c3ccccc23)C(=O)O)cc1F 11737075 MIRMFEWWXOBRMR-MRXNPFEDSA-N 406.435 2.300 0 40 HEAB O=C(NCCn1ncc2c(=O)n(Cc3ccc(F)cc3)cnc21)c1ccccc1F 12071698 GLCMCRTXANFPCS-UHFFFAOYSA-N 409.396 2.350 0 40 HEAB CCS(=O)(=O)N1CCC(NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1 13005507 WTUKYAKZJAKARI-UHFFFAOYSA-N 402.582 2.321 0 40 HEAB CC(C)(C)C(=O)N1CCc2ccc(NC(=O)C3CCN(S(C)(=O)=O)CC3)cc21 13695363 LPUAUBUAUXWOJI-UHFFFAOYSA-N 407.536 2.232 0 40 HEAB CS(=O)(=O)N1CCCc2cc(C(=O)NCCc3ccc4c(c3)OCCO4)ccc21 18073489 IAMGYNXIMWAHSK-UHFFFAOYSA-N 416.499 2.143 0 40 HEAB Cn1c(=O)c2ccccc2n2c(COC(=O)c3ccccc3N3CCCC3=O)nnc12 19175085 MSNVCDXKQYTRTJ-UHFFFAOYSA-N 417.425 2.065 0 40 HEAB Cc1cccc2c(C[C@H](C)NC(=O)COc3nsnc3N3CCOCC3)c[nH]c12 19236624 VKXXDDFFCHKHBB-AWEZNQCLSA-N 415.519 2.291 0 40 HEAB COc1ccccc1[C@@H](NC(=O)Cc1c(C)[nH]c2ncnn2c1=O)c1ccccc1 19577155 PVDGVCIWALMRIF-FQEVSTJZSA-N 403.442 2.183 0 40 HEAB Cc1nc(CC(=O)N2CCC[C@@H]2c2ccc(C(=O)N3CCN(C)CC3)cn2)cs1 19708180 UZEORGDFIOKFDL-LJQANCHMSA-N 413.547 2.140 0 40 HEAB Cn1cnc2ccc(NC(=O)c3ccc(=O)n(CC(=O)NC4CCCCC4)c3)cc21 19751265 CCDIEBAOZKJBKS-UHFFFAOYSA-N 407.474 2.436 0 40 HEAB CCOC(=O)N1CCN(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1 21841801 ZBAQNUXGTYJZCN-UHFFFAOYSA-N 422.485 2.214 0 40 HEAB O=S(=O)(NCC1(N2CCOCC2)CCCCC1)c1ccc2c(c1)OCCCO2 23863772 FDJZBMBFTBVJKG-UHFFFAOYSA-N 410.536 2.161 0 40 HEAB CN(C)C(=O)COc1ccc(NC(=O)c2cc(Cl)ccc2-n2cnnn2)cc1 24626078 AGZKDSSQLBGKQJ-UHFFFAOYSA-N 400.826 2.035 0 40 HEAB COC(=O)C[C@H]1C(=O)NCCN1C(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1 25022219 MECIYGXHETYZDH-LQPUYASZSA-N 404.772 2.262 0 40 HEAB CS(=O)(=O)c1ccc(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)cc1 30426320 ADOUCBDCMRNWMK-UHFFFAOYSA-N 409.529 2.117 0 40 HEAB Cc1cc(C)cc(C(=O)NCC(=O)N[C@@H](C)c2cccc(NS(C)(=O)=O)c2)c1 32921903 VILFKGXYKMCNQJ-HNNXBMFYSA-N 403.504 2.282 0 40 HEAB CC(C)n1cc2c(C(F)(F)F)cc(=O)n(CCC(=O)NC[C@H]3CCCO3)c2n1 36621566 LMBKDUKRWZIQHY-GFCCVEGCSA-N 400.401 2.483 0 40 HEAB CCN(CCNS(=O)(=O)c1ccc(OCC(=O)OC)cc1)c1ccccc1C 40119114 YTCKSIJPTJYUFF-UHFFFAOYSA-N 406.504 2.352 0 40 HEAB Cc1nn(CC(=O)N2CCC[C@H]2c2nnc3n2CCCCC3)c(=O)c2ccccc12 46353233 FFMCWKAKCUZJOR-SFHVURJKSA-N 406.490 2.387 0 40 HEAB CS(=O)(=O)NC[C@H]1CCCN(C(=O)c2cccc(OCc3cccnc3)c2)C1 48263742 HIFUHHGBRBCXLY-MRXNPFEDSA-N 403.504 2.062 0 40 HEAB Cc1oc(C(=O)Nc2cnc3c(c2)c(C)nn3C)cc1S(=O)(=O)N1CCCC1 48278179 VBSHNIVQNYXUIQ-UHFFFAOYSA-N 403.464 2.215 0 40 HEAB Cn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cccc(Cl)c2)c1=O 57520528 LHAWDLKEDDFOPR-UHFFFAOYSA-N 419.894 2.049 0 40 HEAB NC(=O)[C@@H]1CC(C(=O)NC[C@H]2CCCCN2Cc2ccccc2)=NN1c1ccccc1 57991321 ZEHBMWWUZJHNST-IRLDBZIGSA-N 419.529 2.278 0 40 HEAB CCCNC(=O)C1(NCC(=O)Nc2cccc(C(=O)NC3CC3)c2)CCCCC1 79023248 OACGKFMQJCDQJY-UHFFFAOYSA-N 400.523 2.336 0 40 HEAB CC(C)N(CCN(C(=O)Cc1ccc2c(c1)OCO2)[C@H]1CCS(=O)(=O)C1)C(C)C 95367785 GLRZYDKEHLPZOP-SFHVURJKSA-N 424.563 2.092 0 40 HEAB CON(C)S(=O)(=O)c1ccc(C(=O)N[C@H](C(=O)O)c2ccc(Cl)cc2)cc1 95463960 BIEZJTDBIVXZSI-HNNXBMFYSA-N 412.851 2.078 0 40 HEAB C[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1ccc2ccccc2c1 95482683 IULDCVOXWSOVCC-MRXNPFEDSA-N 404.474 2.489 0 40 HEAB CSCC[C@H](NC(=O)Cn1ncc2ccccc2c1=O)c1nnc2ccccn12 96117275 IFHUYWQYKQIBNF-INIZCTEOSA-N 408.487 2.050 0 40 HEAB Cc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1Cl 102539787 SSSQEOHCCBZFOS-BMEPFDOTSA-N 404.850 2.161 0 40 HEAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 102837159 PRNZMJGDYRFDHT-ROUUACIJSA-N 412.486 2.308 0 40 HEAB CC(C)CCCC[C@H](CC(=O)N[C@@H](CO)C(=O)O)OC(=O)C[C@H](O)CCC(C)C 225457081 ZIMOUPHGHTXJRD-KURKYZTESA-N 417.543 2.254 0 40 HEAB biogenic,in-vitro CCS(=O)(=O)N1C[C@H](C(=O)N[C@H](C)c2ccc(OC)cc2)Oc2ccccc21 250230268 DNNFYTWGBWLGAQ-AUUYWEPGSA-N 404.488 2.490 0 40 HEAB CNC(=O)[C@@]1(c2ccccn2)CCCN(CC(=O)Nc2ccc(N3CCCC3)cc2)C1 257310909 UHDBWQNYBQWBJO-DEOSSOPVSA-N 421.545 2.400 0 40 HEAB CC(=O)N(C)c1ncc(-c2nc(C(=O)NCCCn3ccnc3)c3ccccn23)s1 306130344 JDABTNLQZMQGCX-UHFFFAOYSA-N 423.502 2.457 0 40 HEAB COc1cccc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)N3CCOCC3)cc2)c1 408602826 JFNIHXLPQXPDRB-OAHLLOKOSA-N 420.487 2.122 0 40 HEAB Cc1cc(CN(C)c2nnc(CN3CCCC3=O)n2CCc2ccc(O)cc2)no1 1542197305 VCCZEAVTOUPDND-UHFFFAOYSA-N 410.478 2.282 0 40 HEAB O=c1c(=O)n(-c2ccc(F)cc2)ccn1Cc1cn(Cc2ccc(Cl)cc2)nn1 1775968653 JEWHBIMCZVRUNA-UHFFFAOYSA-N 411.824 2.480 0 40 HEAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(O)[nH]c(=O)n(-c2ccc(F)cc2)c1=O 2130324 ZJAOOEFPTNWAPN-IBGZPJMESA-N 422.416 2.096 0 40 HEAB biogenic COc1cccc(NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2N)c1 2265324 WUJCXZCWEPFWAC-UHFFFAOYSA-N 415.475 2.416 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1cccn1C 4564232 JRQMBZKONFLZDY-UHFFFAOYSA-N 419.503 2.304 0 40 HEAB COc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)c1 4944012 RJNBEVMYUIGZNH-UHFFFAOYSA-N 420.487 2.042 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N[C@@]3(CCCC[C@H]3C)C1=O)CC2 5223270 UZJXCYUJDGGCOX-JLCFBVMHSA-N 415.490 2.089 0 40 HEAB COc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(Cc6cccnc6)C(=O)[C@@H]45)[C@H]23)cc1 5305426 KOETZVQCCIGIOF-WKOMVXTHSA-N 403.438 2.260 0 40 HEAB Cc1ccccc1-n1nnnc1SCC(=O)N[C@H]1CCN(Cc2ccccc2)C1 7587695 ZCFFJTQYCYTNMU-SFHVURJKSA-N 408.531 2.454 0 40 HEAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)NCc2ccco2)cc1 8433731 GKAMCSKMXNXXNX-UHFFFAOYSA-N 416.430 2.425 0 40 HEAB CC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)Nc1ccc(Cl)cc1)C2=O 10055852 DUQYNCROHRYWJX-UHFFFAOYSA-N 407.854 2.322 0 40 HEAB CN(C)CCNC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 10111651 KRABUQGHJVLHJB-UHFFFAOYSA-N 413.902 2.352 0 40 HEAB COCc1ccc(C(=O)N2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)o1 12222544 GTXPRMMWECIQBS-SFHVURJKSA-N 405.476 2.008 0 40 HEAB COc1cc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)c(OC)cc1Cl 12777502 GWCPMLIODJZDMS-UHFFFAOYSA-N 403.822 2.389 0 40 HEAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(C)c(C)c2)c(=O)[nH]c1=O 12799663 QLXKGRKJZKVJKZ-UHFFFAOYSA-N 422.485 2.229 0 40 HEAB CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)C1 12852582 CYSLRCQSZCNSKM-QGZVFWFLSA-N 408.520 2.277 0 40 HEAB CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)C2=O 12933890 DDSUREQEOHLRNS-UHFFFAOYSA-N 413.478 2.322 0 40 HEAB COC(=O)[C@@H](NC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1)C(C)C 13687802 QVLCNIHZRWMJDK-FQEVSTJZSA-N 414.506 2.152 0 40 HEAB CS(=O)(=O)N1CCC[C@H](C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)C1 13791087 GYOPTCAALPMNRI-GJZGRUSLSA-N 423.560 2.480 0 40 HEAB COc1ccc([C@@H]2c3nc[nH]c3CCN2C(=O)c2ccnc(N3CCOCC3)c2)cc1 19554009 FERUYCBQQDPTPP-JOCHJYFZSA-N 419.485 2.438 0 40 HEAB Cc1noc(C)c1S(=O)(=O)NC[C@H](c1cccnc1)S(=O)(=O)c1ccccc1 19797333 CTCHWOLARZOIRU-QGZVFWFLSA-N 421.500 2.180 0 40 HEAB CCOC(=O)N1CCN(C(=O)CSCc2nc3sc(C)c(C)c3c(=O)[nH]2)CC1 22005338 SWBHBJULZIQHFF-UHFFFAOYSA-N 424.548 2.135 0 40 HEAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)[C@@H]1COc2ccc(Cl)cc2C1 27123816 SOYBRMPTEWVCSJ-HNNXBMFYSA-N 408.907 2.458 0 40 HEAB Cc1ccc(-c2nnn(CC(=O)N3CCC[C@@H](c4nnc5ccccn45)C3)n2)cc1 32904418 GZHZFXKCGIFNRN-QGZVFWFLSA-N 402.462 2.097 0 40 HEAB CN1CCN(CCCCNC(=O)c2ccc(I)cc2)CC1 40089145 MVHXREVIKOAOIY-UHFFFAOYSA-N 401.292 2.049 0 40 HEAB CSc1nnnn1-c1cccc(NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1 40104998 MQTJUMSOEJNIHZ-UHFFFAOYSA-N 419.511 2.469 0 40 HEAB CCOC(=O)c1ccn(-c2cccc(NC(=O)CNC(=O)Cc3ccccc3)c2)n1 40105282 LYFHLPBMDYJYGN-UHFFFAOYSA-N 406.442 2.346 0 40 HEAB O=c1c2c(-c3ccccc3Cl)n3ncnc3nc2ccn1CCN1CCOCC1 40398065 XBYMNYRPDQEHDG-UHFFFAOYSA-N 410.865 2.092 0 40 HEAB Cc1ccc(N2C(=O)CN(CCc3ccccc3F)[C@H]3CS(=O)(=O)C[C@H]32)cc1 57747597 ZZKKUGSESLDCKW-VQTJNVASSA-N 402.491 2.191 0 40 HEAB C[C@H]1CCCN(CCNC(=O)C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)C1 57993885 OSOLNDXXEHPFGO-INIZCTEOSA-N 421.563 2.190 0 40 HEAB O=C(Nc1ccc(-n2nnc(C(=O)NCC(F)(F)F)n2)cc1)c1cccc(F)c1 71004618 SBSGHZQTCWHDOQ-UHFFFAOYSA-N 408.315 2.346 0 40 HEAB CC(=O)N1CCC(C(=O)N2CCN(c3ccccc3)C[C@@H](Cc3cnccn3)C2)CC1 72355202 NUTANUZSYGVSIO-HXUWFJFHSA-N 421.545 2.243 0 40 HEAB COc1ccccc1OCCNC(=O)c1cc(Br)ccc1-n1cnnn1 72402453 PTNHRGAZFFEJDI-UHFFFAOYSA-N 418.251 2.242 0 40 HEAB CCS(=O)(=O)CCN(C)C(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1 89272353 JNYXOMRBFNJEOK-UHFFFAOYSA-N 409.529 2.167 0 40 HEAB COc1cccc(N2CCN(C(=O)[C@H]3CC(=O)N(c4n[nH]c5ccccc45)C3)CC2)c1 96343931 PUYQUXAFSMMHJE-INIZCTEOSA-N 419.485 2.273 0 40 HEAB CCc1ccc(N2C(=O)CN(Cc3ccc(F)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 96355819 UGTFEPYSUPFKMV-VQTJNVASSA-N 402.491 2.403 0 40 HEAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc2c1OCO2 108272391 PDOHWPHAQDGGDX-DHDCSXOGSA-N 404.444 2.473 0 40 HEAB COc1ccc(CNC(=O)[C@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 220211177 TZAGLSUEDREETA-AWEZNQCLSA-N 422.503 2.183 0 40 HEAB COc1ccc(CCNS(=O)(=O)c2cc3oc(=O)[nH]c3cc2Cl)cc1OC 223323761 JHCDPFVQKXJMHP-UHFFFAOYSA-N 412.851 2.313 0 40 HEAB CCN(C)C(=O)[C@@H]1CC[C@H]2CN(Cc3cccnc3)S(=O)(=O)c3ccccc3N21 306142888 XNFXRIDOJKBWMS-HKUYNNGSSA-N 414.531 2.102 0 40 HEAB O=C(Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21)Nc1ccccc1F 408573943 UEQBIJDJRLIRME-UHFFFAOYSA-N 409.417 2.461 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccc(Cl)c(Cl)c1 408662778 PJZUUUGZNJXURO-QEWLZKHVSA-N 423.252 2.282 0 40 HEAB Cn1ccc(CC(=O)N2CCO[C@H](c3ncn4cc(-c5cccnc5)ccc34)C2)n1 585113138 KDSZXVCOKBVZBM-FQEVSTJZSA-N 402.458 2.272 0 40 HEAB OC[C@H]1[C@H](O)C[C@@H](NCc2ccccn2)[C@@H]1Cc1ccnc(COc2ccccc2)n1 604382153 HVOVGQXLTOCJBX-SSGKUCQKSA-N 420.513 2.141 0 40 HEAB biogenic,in-vitro O=C(Cn1cncn1)N1CCC2(CCCCc3ccccc3OCCOC2=O)CC1 643573712 KDIRDZNAIYFVPG-UHFFFAOYSA-N 412.490 2.236 0 40 HEAB O=C(C[C@@H]1NC(=O)c2ccccc21)Nc1ccc(Br)cc1-c1nn[nH]n1 1150215026 VXOZRBLQKIAXQK-AWEZNQCLSA-N 413.235 2.443 0 40 HEAB CNc1ncccc1CN1CC[C@H](O)[C@H](O)COCCCCOc2ccccc21 1615161902 XSXVFVFEMFSTMT-VQTJNVASSA-N 401.507 2.431 0 40 HEAB CCOC(=O)N1CCN(C(=O)[C@@H]2CN(CC3CC3)[C@H]3c4ccccc4OC[C@@H]23)CC1 1772595993 XPBYGJGYJJNQMI-DYXWJJEUSA-N 413.518 2.379 0 40 HEAB COc1ccc2c(=O)n(CC3CCN(C(=O)c4cccnc4OC)CC3)cnc2c1 1848657274 IQFQHIRTCLQHGA-UHFFFAOYSA-N 408.458 2.361 0 40 HEAB Fc1cc(C(F)(F)F)cnc1N1CCN(c2nccc(N3CCOCC3)n2)CC1 1889116276 NDVAEBWMFGLSGC-UHFFFAOYSA-N 412.391 2.193 0 40 HEAB Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCSc1nc2ccccc2o1 969701 VILABJCYBMFSLL-UHFFFAOYSA-N 422.264 2.119 0 40 HEAB CCOc1ccc(/C=c2/sc3n(c2=O)CN(c2cccc(C(C)=O)c2)CN=3)cc1 1183071 YECBBKJOVZMNJU-RGVLZGJSSA-N 407.495 2.395 0 40 HEAB COc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4ccccc4OC)cnc32)cc1 1330761 VHBGAUSFIGXJAS-UHFFFAOYSA-N 405.414 2.238 0 40 HEAB C[C@H](OC(=O)c1ccc2ncsc2c1)C(=O)N1CCN(C(=O)c2ccco2)CC1 3326247 OJJODJVBLCTMPC-ZDUSSCGKSA-N 413.455 2.419 0 40 HEAB Cc1cccc(O[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 3547387 WGJIAFAMLJZWRB-INIZCTEOSA-N 406.479 2.435 0 40 HEAB O=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCN(c2ccc(F)cc2)CC1 6552374 KONUAQHUSYTSBA-UHFFFAOYSA-N 402.470 2.119 0 40 HEAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCc1ccc(Cl)cc1 6787488 HNZQIORWGKDYRH-UHFFFAOYSA-N 414.936 2.281 0 40 HEAB O=C(Nc1ccccc1)C1CCN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)CC1 7073706 YELFOVVTVWJMOR-UHFFFAOYSA-N 412.490 2.118 0 40 HEAB COc1cc(CC(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC 7405993 VSOSLKWNLRDAHC-HNNXBMFYSA-N 423.487 2.064 0 40 HEAB O=C(CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O)OCC(=O)c1ccc(Br)cc1 8449475 LHXBCIVMLYMHNC-LZDSYCOUSA-N 420.259 2.206 0 40 HEAB CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(c5cc(C)on5)C(=O)[C@H]24)O3)c1 9304648 BHVPIWQSEUYNDZ-YDGKCNFYSA-N 423.425 2.085 0 40 HEAB O=C(NC1CCCC1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 9642155 CXKWFFUEMMMZOU-UHFFFAOYSA-N 416.341 2.408 0 40 HEAB CCOc1ccc(N2CCn3c2nnc(C(=O)NCc2ccc(F)cc2)c3=O)cc1 12234113 QIKAFZYDFUFUMI-UHFFFAOYSA-N 409.421 2.258 0 40 HEAB O=C(Nc1cc2c3c(c1)CCC(=O)N3CCC2)C(=O)Nc1ccc2c(c1)OCCO2 12342519 BSDPYSWSMRWNFN-UHFFFAOYSA-N 407.426 2.260 0 40 HEAB CN(Cc1nnc2n1CCC2)S(=O)(=O)c1ccc(Br)cc1Cl 12698246 AZYBRFRTFCBSRF-UHFFFAOYSA-N 405.705 2.461 0 40 HEAB COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)N2CCNC(=O)C2)cc1OC 12793065 CCEBKKQJMKEIKK-UHFFFAOYSA-N 406.442 2.129 0 40 HEAB O=C(N[C@H]1CCSc2ccc(Cl)cc21)C1=CC=CN2CCS(=O)(=O)N=C12 12817098 PSXBWSDPRNUELQ-AWEZNQCLSA-N 409.920 2.491 0 40 HEAB CN(C)[C@@H](CNC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)Cc1ccccc1 12922106 QXIBIJYALAVCSW-LJQANCHMSA-N 401.532 2.030 0 40 HEAB Cc1ccccc1NC(=O)Cc1nc(Cn2nnn(-c3ccccc3)c2=O)cs1 12977542 IWRTXYLXJPCFIP-UHFFFAOYSA-N 406.471 2.423 0 40 HEAB CN1CCN(c2ccc(NC(=O)c3ccc4c(=O)n5c(nc4c3)CCC5)cc2)CC1 13100453 CSVAMFMYRVQPDB-UHFFFAOYSA-N 403.486 2.347 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCCCCC3)C2)cc1 13625319 MCYNXSJEGUMNLW-KRWDZBQOSA-N 407.536 2.448 0 40 HEAB CCOC(=O)[C@H]1CCCN(C(=O)c2cn(CC)c3cc4c(cc3c2=O)OCO4)C1 13686404 LOLHPHBLRBLTMX-ZDUSSCGKSA-N 400.431 2.165 0 40 HEAB O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1nnc2ccccn12)c1cccs1 14128728 PHZHDBRBFDTUAR-INIZCTEOSA-N 405.483 2.448 0 40 HEAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(C(=O)C2CC2)CC1)c1ccccc1 14161369 RSSNYPGBQUKVDX-NRFANRHFSA-N 405.498 2.109 0 40 HEAB COc1cc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)ccc1N1CCCC1=O 15517496 JEEAOBOIZIXGAE-UHFFFAOYSA-N 401.444 2.117 0 40 HEAB Cc1ccc(NCc2cc3ccccc3[nH]c2=O)cc1S(=O)(=O)N1CCOCC1 19214705 KWSLLUGISUFLDX-UHFFFAOYSA-N 413.499 2.470 0 40 HEAB O=C1N[C@@H](CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2ccccc21 20718635 AHOUFDUEAAKGKP-SFHVURJKSA-N 412.877 2.129 0 40 HEAB O=C(CCc1c[nH]c2ccccc12)NCCNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 20718911 DRZSGHXJQOWMJF-GOSISDBHSA-N 418.497 2.386 0 40 HEAB CCOc1cccc(N(CC(=O)NCCSCc2ccco2)S(C)(=O)=O)c1 22388932 WAJWXQQXEOCAID-UHFFFAOYSA-N 412.533 2.494 0 40 HEAB O=C(NC[C@H]1CCCO1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610404 RWLRTLXVLLEGSE-QGZVFWFLSA-N 400.928 2.177 0 40 HEAB CS(=O)(=O)N1CCCN(C(=O)c2ccccc2NC(=O)c2ccccc2)CC1 24781655 YJJNWYGLQFIDNT-UHFFFAOYSA-N 401.488 2.046 0 40 HEAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN(C)C[C@@H]1c1ccccc1 25909883 SQKZCSLSVGWOOF-GOSISDBHSA-N 403.504 2.331 0 40 HEAB COc1ccc(CCN(C)C(=O)c2cc(S(=O)(=O)NC(C)C)cn2C)cc1OC 28995498 UORIZNSYSRNKDI-UHFFFAOYSA-N 423.535 2.044 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)[C@H](C)SC)c1 31676835 HEOKGGUUPKJKKA-AWEZNQCLSA-N 415.581 2.244 0 40 HEAB COc1cccc(CN(C)C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1OC 32739282 CWQMTWVYBGBDGG-UHFFFAOYSA-N 404.488 2.298 0 40 HEAB O=C(c1nc(N2CCOCC2)ncc1Cl)N1CCCN(Cc2cccs2)CC1 48272747 FPKFHHZLOWKIEF-UHFFFAOYSA-N 421.954 2.376 0 40 HEAB NC(=O)C1(CNC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)CCOCC1 55993475 MAJIUGYXCGQQJR-UHFFFAOYSA-N 415.317 2.440 0 40 HEAB CC[C@H](C)NC(=O)Cn1c(=O)n(Cc2cccc(OC)c2)c(=O)c2sccc21 57426820 XBTJVXAQXKDVKD-ZDUSSCGKSA-N 401.488 2.196 0 40 HEAB COc1ccc(C(=O)NCCN2CCC(O)(c3ccccc3OC)CC2)cc1OC 57763002 XRFLMVHCDXNJRB-UHFFFAOYSA-N 414.502 2.426 0 40 HEAB CCCCNC(=O)Cn1c(=O)n(Cc2ccccc2OC)c(=O)c2sccc21 67205355 JNFNEUFIFTUMIL-UHFFFAOYSA-N 401.488 2.198 0 40 HEAB COc1ccc(CC(=O)NO[C@@H](C)C(=O)NCCOc2cccc(C)c2)cc1OC 72281163 DDWSTXKCLXGYBT-INIZCTEOSA-N 416.474 2.186 0 40 HEAB CC(C)c1cc(C(=O)N2CCC[C@H]([C@@H]3Nc4ccccc4S(=O)(=O)N3)C2)n(C)n1 72342605 AHRITWRZOMVOMP-IFXJQAMLSA-N 417.535 2.126 0 40 HEAB C[C@@H](NC(=O)c1cccnc1)C(=O)N1Cc2ccccc2O[C@]2(CCCN(C)CC2)C1 72395001 ONQPXDNLNZHGIJ-KOSHJBKYSA-N 422.529 2.476 0 40 HEAB Cn1nc(C2CCN(CC(=O)NCc3ccccc3Cl)CC2)n(C2CC2)c1=O 77154519 NCCAANPWLPFBCZ-UHFFFAOYSA-N 403.914 2.066 0 40 HEAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)NCCCS(N)(=O)=O 84028836 YELXTXMOZKDIRP-UHFFFAOYSA-N 412.309 2.228 0 40 HEAB CCN1CC[C@@]2(CN(C(=O)N(C)C)CC23CCN(C(=O)c2cccs2)CC3)C1=O 96036605 CIHRXXMVMCUWKT-OAQYLSRUSA-N 418.563 2.206 0 40 HEAB COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H]1C(=O)[C@]3(C)O[C@@H]3C(=O)[C@@H]12 169795919 TZDGPAORZKZPBB-KDMHNIDHSA-N 402.057 2.189 0 40 HEAB COC(=O)c1cccc(NC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)c1 219440385 XCUNDFJNXOFOPD-UHFFFAOYSA-N 402.428 2.037 0 40 HEAB CS(=O)(=O)c1ccc(CCC(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)cc1 225662346 XTRQHYQUWBHSTH-UHFFFAOYSA-N 410.499 2.365 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 408553723 QGCTYFBRWDPEDS-AWEZNQCLSA-N 420.487 2.486 0 40 HEAB COCCn1c(S[C@H](Cc2ccc(F)cc2)C(N)=O)nnc1-c1ccncc1 541287544 VYGKQHYWKVCTMY-MRXNPFEDSA-N 401.467 2.314 0 40 HEAB CC(=O)N1CCC(O)(CN2[C@@H](c3ccccc3)C[C@@]3(C)[C@@H](O)[C@H](O)CCC[C@@H]23)CC1 585284441 SGXQMYNAEKTJPW-FWKCKQQBSA-N 416.562 2.087 0 40 HEAB CCn1c(O)nnc1C1CCN(S(=O)(=O)c2ccc(-n3cccc3)cc2)CC1 645125483 KCCLRQTVHKJEDF-UHFFFAOYSA-N 401.492 2.363 0 40 HEAB Cc1ccc(S(=O)(=O)N2CC[C@@H](COc3ccc4nnc(C5CC5)n4n3)C2)cc1 1888922187 XXAWIHMQBHCQGB-OAHLLOKOSA-N 413.503 2.400 0 40 HEAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CC[C@H]2CN(c3ccccn3)C[C@H]21 1889213695 FKTDILJTCAWGQL-DOTOQJQBSA-N 401.488 2.142 0 40 HEAB COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O 2293281 ANOXMQUCIJSCQD-OAHLLOKOSA-N 402.403 2.024 0 40 HEAB COC(=O)N[C@@H]1CSC[C@H]1OC(=O)CCCCCN1C(=O)c2ccccc2C1=O 3618908 GBRNLKNGGALXHA-HZPDHXFCSA-N 420.487 2.226 0 40 HEAB CCCCn1c(=O)c2c(nc3n(-c4ccc(C(=O)OCC)cc4)c(C)cn23)n(C)c1=O 4250692 LAZBOWABMDMJPA-UHFFFAOYSA-N 423.473 2.424 0 40 HEAB COCCn1c(C)c(C)n2c3c(=O)n(Cc4ccccc4Cl)c(=O)n(C)c3nc12 4386542 GPVXJVFJAQMJPZ-UHFFFAOYSA-N 415.881 2.114 0 40 HEAB COCCCN1C(=O)[C@@H]2[C@H](CC(C)C)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 5345750 RGQPXDXCEJXXTL-GRXQJBFDSA-N 419.909 2.143 0 40 HEAB COC(=O)c1ccc(NS(=O)(=O)c2cc3c4c(cccc4c2)C(=O)NC3=O)cc1 6088455 DUAVIWFMKQPUJM-UHFFFAOYSA-N 410.407 2.311 0 40 HEAB Nn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccccc1F 6843475 BMLXEAQDQNYNTJ-QGZVFWFLSA-N 413.478 2.490 0 40 HEAB CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Br)ccc2OC)C1 7375836 ZTEZWNIRONSFBM-LLVKDONJSA-N 406.298 2.422 0 40 HEAB O=C(c1cc(-c2ccccc2)[nH]n1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 7775101 VIZMTWDYFKRFOQ-UHFFFAOYSA-N 414.462 2.363 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)Cc2csc(-c3ccsc3)n2)cc1 8274550 CUMFEJAUTFWTAG-UHFFFAOYSA-N 407.542 2.420 0 40 HEAB O=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)NC[C@H]1CCCO1 9670575 KCBCXCDOKNFQAS-CYBMUJFWSA-N 419.894 2.150 0 40 HEAB C[C@H](OC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NC(C)(C)C 10779454 QWHZYTFMIYTGDN-UONOGXRCSA-N 414.499 2.073 0 40 HEAB Cc1ccccc1Cn1c2c(=O)n(C)c(=O)n(C)c2n2c(-c3ccccc3)nnc12 10968595 SKVPXXDOSUZVGF-UHFFFAOYSA-N 400.442 2.105 0 40 HEAB C[C@H](NC(=O)Cc1ccccc1F)C(=O)N1Cc2ccccc2OC[C@@H]1CN(C)C 12366223 IQGSLICTSKAVDI-LPHOPBHVSA-N 413.493 2.224 0 40 HEAB COc1ccc(C)cc1NC(=O)CN1CCCN(Cc2ccccc2)S1(=O)=O 12415411 BWYPUAVJRUKMGN-UHFFFAOYSA-N 403.504 2.395 0 40 HEAB C[C@@H]1Oc2ccccc2C=C1/C=c1\sc2nc(=O)c(Cc3ccccc3)nn2c1=O 12438550 RCTSFUITVXNDFQ-DABDWFRDSA-N 415.474 2.466 0 40 HEAB COCCNS(=O)(=O)c1ccc(C(=O)N(Cc2ccc(OC)cc2)C2CC2)cc1 12911223 JWTVOFYJYBXKQL-UHFFFAOYSA-N 418.515 2.425 0 40 HEAB Cc1ccc(N2C[C@@H](C(=O)N(C)Cc3nc4ccsc4c(=O)[nH]3)CC2=O)cc1F 12924084 DNBYSDFCSLPSOK-LBPRGKRZSA-N 414.462 2.444 0 40 HEAB COc1ccc(OC)c(NC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)c1 13734895 IYHBBDKNJFOVOC-CYBMUJFWSA-N 419.503 2.391 0 40 HEAB CCOc1cc(/C=C2\NC(=S)N(CC)C2=O)c(Br)cc1OCCO 13915381 DKGQOYPYYMLWAE-GHXNOFRVSA-N 415.309 2.296 0 40 HEAB O=C(CCc1ccc(-c2ccccc2)o1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14083345 GPHMGTNZXACPGI-GOSISDBHSA-N 402.516 2.211 0 40 HEAB C[C@@H](NC(=O)c1ccc(OCC(F)(F)F)nc1)c1ccc(S(N)(=O)=O)cc1 14224934 GWFUVVUBTYIFJO-SNVBAGLBSA-N 403.382 2.161 0 40 HEAB Cc1cc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)NCCc3c[nH]c5ccccc35)[C@@H]4C2=O)no1 15894318 RAPAGQRQJCEFGK-YPIYEQTHSA-N 418.453 2.110 0 40 HEAB biogenic Cc1cc(C)c(S(=O)(=O)NCC(=O)N2CCO[C@H](c3ccccc3)C2)cc1C 16847493 DCWHAMVUTWETSC-IBGZPJMESA-N 402.516 2.490 0 40 HEAB CNC(=O)[C@H](c1ccc(OC)c(OC)c1)[C@@H](C(=O)NC)c1ccc(OC)c(OC)c1 18193520 PCSLNHGPTMXWLG-BGYRXZFFSA-N 416.474 2.080 0 40 HEAB Cc1ccc(=O)n(CC(=O)N2CCC(c3nc(C)c(-c4ccncn4)s3)CC2)n1 19130992 UFMQMMLEJKVEJU-UHFFFAOYSA-N 410.503 2.180 0 40 HEAB Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)c4ccc5c(c4)OCO5)[C@H]3C2)cc1 19211854 MHYFPGKHTJLHFM-NJAFHUGGSA-N 414.483 2.163 0 40 HEAB CC(C)(CN1CCCCC1)NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 19659945 JSHVDAAASIVJDR-INIZCTEOSA-N 401.507 2.191 0 40 HEAB CC(=O)N1CC[C@@](Cc2cc(-c3ccccc3)no2)(C(=O)N2CCCN(C)CC2)C1 19703564 SYWDLHQQVQUTFQ-QHCPKHFHSA-N 410.518 2.287 0 40 HEAB CCn1nccc1C(=O)N1CCC[C@@H](N(C)S(=O)(=O)Cc2ccccc2)CC1 19749862 BVCBUCSJVHCELJ-GOSISDBHSA-N 404.536 2.360 0 40 HEAB Cn1nccc1CN1CC[C@@H](c2cc(C(=O)N3CCOCC3)c3ccccc3n2)C1 19762699 KYUHJSOSAARTNL-QGZVFWFLSA-N 405.502 2.430 0 40 HEAB Nn1c(SCCN2CCOCC2)nc2cc(-c3ccc(F)cc3)sc2c1=O 19797125 VXJADVZIXDBFNW-UHFFFAOYSA-N 406.508 2.402 0 40 HEAB CC(=O)Nc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1 20245297 FZKQUAKVKLYHDK-UHFFFAOYSA-N 408.455 2.036 0 40 HEAB COc1ccccc1N1C[C@@H](C(=O)NCCNC(=O)CC2CCCCC2)CC1=O 20736305 DENBCSGVAXZXJU-KRWDZBQOSA-N 401.507 2.251 0 40 HEAB CC(=O)Nc1ccc(C(=O)NCCNS(=O)(=O)c2c(C)cc(C)cc2C)cc1 21682208 SAMKMKGBPPDORQ-UHFFFAOYSA-N 403.504 2.279 0 40 HEAB O=C(CCc1csc(NC(=O)c2ccc[nH]c2=O)n1)NCc1ccc(F)cc1 21689645 GWJMCPPDPODEAR-UHFFFAOYSA-N 400.435 2.472 0 40 HEAB Cc1nn(C)c(Cl)c1C(=O)N1CCN([C@H](C(N)=O)c2ccc(Cl)cc2)CC1 22474782 YSMNRLBHZMQWFV-HNNXBMFYSA-N 410.305 2.020 0 40 HEAB CCn1nnc2cc(C(=O)O[C@H](C)C(=O)c3ccc(NS(C)(=O)=O)cc3)ccc21 24843483 LOXLFODTCWIJQB-GFCCVEGCSA-N 416.459 2.251 0 40 HEAB Cc1nc2c(cnn2C(C)C)cc1C(=O)OCCOc1ccc(S(N)(=O)=O)cc1 26261406 RSEZFVCRLJLKRE-UHFFFAOYSA-N 418.475 2.204 0 40 HEAB Cc1ccccc1CN1CCCN(C(=O)[C@@H](Cc2ccccc2)n2cnnn2)CC1 27389967 GTUAQWBLMZIFIK-JOCHJYFZSA-N 404.518 2.500 0 40 HEAB CCN(C(=O)Cc1cc(OC)c(OC)cc1Br)[C@@H]1CCS(=O)(=O)C1 32740761 OMHBZPQGJJBJHK-GFCCVEGCSA-N 420.325 2.044 0 40 HEAB CCCn1nc(C(=O)N[C@@H](C)c2ccc(S(=O)(=O)N(CC)CC)cc2)ccc1=O 32986225 MEBFMRHOTBJQRF-HNNXBMFYSA-N 420.535 2.175 0 40 HEAB O=C(Cn1cnc2c(nnn2Cc2cc(F)cc(F)c2)c1=O)Nc1cccc(F)c1 40478100 RMLOFSLWUSJVAT-UHFFFAOYSA-N 414.347 2.092 0 40 HEAB COC(=O)c1cc(NS(=O)(=O)c2cc(C)cc(C(=O)O)c2O)c(F)cc1F 48274873 LLJOCPRXIRUKQQ-UHFFFAOYSA-N 401.343 2.264 0 40 HEAB COC(=O)CCNC(=O)c1ccc(NC(=O)N2CCC[C@@H](N3CCCC3)C2)cc1 58377681 OUXZRTGXTOOWFE-GOSISDBHSA-N 402.495 2.072 0 40 HEAB CC(=O)Nc1nc(C(=O)NCCc2cc3nc(-c4ccncc4)ccn3n2)cs1 72340746 MKUROZCKVPMIOQ-UHFFFAOYSA-N 407.459 2.179 0 40 HEAB COCCn1c(SCC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)nc2ncccc2c1=O 109001651 RHXPINJPOJTKCF-JKQORVJESA-N 416.547 2.471 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1nnc(SC)s1 225868345 VJAKYQHPFUFFBY-UHFFFAOYSA-N 416.550 2.090 0 40 HEAB CC(C)(C)NC(=S)Nc1nc(Sc2ncccn2)cc(N2CCOCC2)n1 225894865 VIDWTKDGCQEIGR-UHFFFAOYSA-N 405.553 2.339 0 40 HEAB C[C@@H](C(=O)N1CC[C@@H](O)[C@H](C)C1)N1CC[C@@]2(CCC1=O)CC(=O)c1ccccc1O2 253375912 RJUSOJOCUFRIKH-JMDDDVKNSA-N 414.502 2.021 0 40 HEAB C[C@@H]1CCCN(CC(C)(C)NC(=O)c2cc(C3CC3)n([C@H]3CCS(=O)(=O)C3)n2)C1 253602862 SICLQQZOPMUEEB-WBVHZDCISA-N 422.595 2.360 0 40 HEAB O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C](CO)[C@@H](O)C(O)=C3O)ccc12 1560408686 RBJUIZUWMKIHGJ-WIYYLYMNSA-N 413.358 2.113 0 40 HEAB O=C(NC[C@@H](O)c1ccc(-c2ccco2)o1)C(=O)Nc1cccc(N2CCCC2=O)c1 1775965601 GARXSUYTZCBUEL-MRXNPFEDSA-N 423.425 2.455 0 40 HEAB CSC[C@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCC3)C(=O)O 2113305 WGUIXNVKQBERGS-HNNXBMFYSA-N 405.472 2.291 0 40 HEAB biogenic CCCN(CC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1ccc(F)c(F)c1F 2650540 GQBZJRJIDJKGHK-UHFFFAOYSA-N 422.407 2.492 0 40 HEAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccccc1 3247410 GUMNGAPAJYSEOP-UHFFFAOYSA-N 416.499 2.334 0 40 HEAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCCNC(C)=O 3429796 WMWAEJXIFAAMMY-CQSZACIVSA-N 406.335 2.097 0 40 HEAB Cc1cc2cc(CN(CCCO)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1C 4132976 UVDBIDJWEAHSES-SFHVURJKSA-N 403.548 2.383 0 40 HEAB Cc1cccc(NC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2cccs2)c1C 4569590 DJZPCYGHVDNKDH-HNNXBMFYSA-N 421.544 2.273 0 40 HEAB COC(=O)C1=C(CSc2nnc(N)s2)NC(=O)N[C@H]1c1ccccc1Cl 5018330 RQHZXQRQAJEOFW-NSHDSACASA-N 411.896 2.347 0 40 HEAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O 5218665 SZENFVCQUXDJJZ-LJQANCHMSA-N 403.341 2.099 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4ncsc4c3)CC2)cc1 5273181 FYHAIUYWHLBARV-UHFFFAOYSA-N 417.512 2.452 0 40 HEAB O=C1C[C@@H](C(=O)Nc2ccccc2)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1 8017883 KAPHALFTCFQPIA-QGZVFWFLSA-N 415.453 2.397 0 40 HEAB O=C(C[C@@H]1SC(N2CCOCC2)=NC1=O)Nc1ccc(OC(F)(F)F)cc1 8295080 QYBCCVGGTHNJEF-LBPRGKRZSA-N 403.382 2.244 0 40 HEAB COc1cccc(C(=O)NCCc2nnc(NS(=O)(=O)c3ccccc3)s2)c1 9262990 OCGLOGGXOBIOID-UHFFFAOYSA-N 418.500 2.320 0 40 HEAB CNC(=O)[C@@H]1CN(C(=O)CSc2ncnc3sccc23)c2ccccc2O1 9481024 HDZDHKFARSDDST-AWEZNQCLSA-N 400.485 2.324 0 40 HEAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)NC1CCCC1 9578363 AFXKTKYVTGXTML-UHFFFAOYSA-N 424.530 2.248 0 40 HEAB O=C(Nc1nc(CC(=O)N2CCC3(CC2)OCCO3)cs1)c1ccc(F)cc1 9816233 IBVPQZSNNZTADN-UHFFFAOYSA-N 405.451 2.443 0 40 HEAB CCc1ccc(NC(=O)CSc2nnc(-c3nonc3NC(C)=O)n2C)cc1 9877953 VFQXOOPJSLSZJQ-UHFFFAOYSA-N 401.452 2.117 0 40 HEAB O=C(Cc1n[nH]c(=O)c2ccccc12)N1C[C@H]2CC[C@](O)(c3ccc(F)cc3)[C@H]2C1 12121056 JDQUFAYXQSULMM-OTURYTIQSA-N 407.445 2.361 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)c(C)c1 12605757 PORRMSWGSKQRNM-UHFFFAOYSA-N 411.549 2.421 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc2c(c1)C(=O)N(C)C2=O 12790776 WNWGLDAPCPYTQG-UHFFFAOYSA-N 415.833 2.285 0 40 HEAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(NC(C)=O)cc3)C2=O)cc1 14094522 HRAMJTYPSFAMNQ-NRFANRHFSA-N 410.430 2.059 0 40 HEAB CCOC(=O)c1cnn(C)c1NC(=O)[C@H](CC(C)C)N1C(=O)c2ccccc2C1=O 14244725 BNBXBJBLSSINNK-INIZCTEOSA-N 412.446 2.246 0 40 HEAB Cn1ccnc1[C@@H](NC(=O)c1cnc2n(c1=O)CCS2)c1ccc(Cl)cc1 16263174 KYELUJWZZOQKCA-AWEZNQCLSA-N 401.879 2.255 0 40 HEAB CC(C)CNC(=O)c1cc([C@H]2CN(CC(=O)N3CCC3)CCO2)nc2ccccc12 19762454 RXYICINBGNNPMD-OAQYLSRUSA-N 410.518 2.226 0 40 HEAB CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(O)c(I)c1 20609364 VXWOEJXEDNGAAD-LBPRGKRZSA-N 418.256 2.353 0 40 HEAB CCS(=O)(=O)c1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1 22417795 ZMMNPIABPSYTBU-UHFFFAOYSA-N 408.863 2.498 0 40 HEAB CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(c3ccc(-c4ccco4)nn3)C2)CC1 23143022 SAGPFPZNNAYJDJ-MRXNPFEDSA-N 413.478 2.254 0 40 HEAB COc1cc(C)c(C)cc1S(=O)(=O)N1CC(=O)N2CCc3ccccc3[C@H]2C1 36108741 JCXUAHHKRJCTQK-GOSISDBHSA-N 400.500 2.442 0 40 HEAB Cc1nn(-c2ccc(=O)[nH]n2)c2c1[C@@H](c1c(Cl)nc3sccn13)CC(=O)N2 36353188 LFLJABBQTWLRQN-QMMMGPOBSA-N 401.839 2.101 0 40 HEAB Cc1ccccc1OCCN1C(=O)N[C@](C)(c2ccc(S(C)(=O)=O)cc2)C1=O 42181109 HWJBSRCUSKTJLH-HXUWFJFHSA-N 402.472 2.245 0 40 HEAB CC[C@H](C)[C@@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)c1nc2ccccc2[nH]1 55441658 TUDHGCVBGKEECU-ORAYPTAESA-N 405.458 2.470 0 40 HEAB CNc1ccc(S(=O)(=O)NC)cc1NS(=O)(=O)c1ccc(OC)c(Cl)c1 58162910 QDACGLKFHGDVLX-UHFFFAOYSA-N 419.912 2.099 0 40 HEAB CC(C)OC(=O)[C@@H]1CCN(C(=O)CCn2nc(O)ccc2=O)[C@@H]1c1ccc(F)cc1 72342745 DIHUJHIUWTZXNZ-OXQOHEQNSA-N 417.437 2.020 0 40 HEAB Cc1c(C(=O)N2CCN(C(=O)c3cnn4ccccc34)CC2)cnn1-c1ccccc1 77101256 FXVKXSCBYCZKOI-UHFFFAOYSA-N 414.469 2.427 0 40 HEAB O=C1CN(CC(=O)N[C@@H](c2ccccc2)c2ccc(Br)cc2)C(=O)N1 78871916 ZKQBFDMTXZPZMF-KRWDZBQOSA-N 402.248 2.207 0 40 HEAB Cn1nc(-c2ccccc2)cc1C(=O)N1CCCSC[C@@H]1CN1CCOCC1 90609050 VSIBMALUDWGUPF-SFHVURJKSA-N 400.548 2.367 0 40 HEAB COCCNc1oc2c(c1-c1cccc(Br)c1)c(=O)n(C)c(=O)n2C 95116711 BFHQWVUWSMDVKN-UHFFFAOYSA-N 408.252 2.318 0 40 HEAB O=C([C@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1)N1CCSCC1 95476864 YEDZLWQTKYZEAF-JTQLQIEISA-N 409.309 2.254 0 40 HEAB CCN1CC[C@@]2(CN(c3ncccn3)CC23CCN(Cc2ccccn2)CC3)C1=O 97952898 KATMOPPWBVBNTD-HSZRJFAPSA-N 406.534 2.213 0 40 HEAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)n1 100082234 XDOKJIOIPZURBB-DFEHZGFQSA-N 424.482 2.206 0 40 HEAB O=C(NCC[C@@H](CCO)c1ccccc1)C(=O)Nc1cccc(N2CCCC2=O)c1 206630157 QYKVGRBIRLAPRP-SFHVURJKSA-N 409.486 2.424 0 40 HEAB CC(C)Cc1nc2ccccc2n1CC(=O)N1CC[C@H](O)[C@@H](NC(=O)C(C)C)CC1 257231287 GGANUYHAFDTTFJ-ICSRJNTNSA-N 414.550 2.359 0 40 HEAB COC1(c2nc(-c3ccccn3)no2)CCN(CC(=O)Nc2nc(C)cs2)CC1 581957836 ZLQHYAVTMQHPDP-UHFFFAOYSA-N 414.491 2.473 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)NC[C@@H](O)c3ccc(-c4ccco4)cc3)cc21 618256381 RIGTZHRPGRWYCX-QGZVFWFLSA-N 414.439 2.403 0 40 HEAB Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)N3CCN(CC(F)(F)F)CC3)n2)cc1 1848561176 PZKJYTBJEIELAZ-HNNXBMFYSA-N 408.424 2.486 0 40 HEAB COCCN1C(=O)CN(C2CCN(c3nc4c(OC)cccc4s3)CC2)C1=O 1888879458 DJIIHJDIVJCYBX-UHFFFAOYSA-N 404.492 2.184 0 40 HEAB COc1ccc(CN2C[C@H](Cn3ccn(-c4ccccc4)c(=O)c3=O)CC2=O)cc1 1888942792 RRIGRNCTMLOLFX-SFHVURJKSA-N 405.454 2.057 0 40 HEAB Cc1ccc(-n2ccn(C[C@H]3CC(=O)N(Cc4ccccc4)C3)c(=O)c2=O)cc1F 1889253757 QZSWAZAAAQMELL-GOSISDBHSA-N 407.445 2.495 0 40 HEAB CCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 2140307 QTUISSOYSATNCJ-UHFFFAOYSA-N 408.451 2.318 0 40 HEAB NC(=O)C1CCN(C(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)CC1 2970221 SEUBDUARSAWBIB-UHFFFAOYSA-N 402.520 2.343 0 40 HEAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)NCc3ccc(C)cc3)C2=O)cc1OC 3503067 SAFLTXVZGFJDJG-JOCHJYFZSA-N 411.458 2.096 0 40 HEAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)C(=S)NC[C@@H]3CCCO3)cc2c1 4133049 AIJYEBOIXKQSPU-SFHVURJKSA-N 419.547 2.165 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCOCCOc3ccccc3OCCOCC2)cc1 4257037 LKDHDZVCNFSOPB-UHFFFAOYSA-N 421.515 2.490 0 40 HEAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)cc1 5985521 WQKJLBSLXSYHLN-GOSISDBHSA-N 420.487 2.170 0 40 HEAB COc1cc(/C=C/C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)ccc1O 7565127 CZFFXGMNNGMOMF-YRNVUSSQSA-N 410.426 2.488 0 40 HEAB C[C@@H]1C[C@@H](C)CN(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1 7788208 SHJCDYJTNZJFGC-HZPDHXFCSA-N 413.971 2.151 0 40 HEAB O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@H]12)c1cnccn1 8296507 KVWUROYNPLJEOP-WMZOPIPTSA-N 419.466 2.170 0 40 HEAB biogenic,in-vitro Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C[C@H](C(N)=O)Oc2ccccc21 8706970 NSCWEIYAGJGQQZ-LJQANCHMSA-N 405.458 2.181 0 40 HEAB COc1ccc(NC(C)=O)cc1NC(=O)CCNS(=O)(=O)c1ccc(F)cc1 8766938 JBIQCRKTCWQDBS-UHFFFAOYSA-N 409.439 2.100 0 40 HEAB CCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C(=O)NCCC2=CCCCC2)n1 9038050 RQCKGRAXIHWTPI-UHFFFAOYSA-N 412.494 2.162 0 40 HEAB Cc1cc(=O)n2c(n1)NC(N1CCN(c3ccccn3)CC1)=N[C@@H]2c1ccccc1 9289459 VBCWQBHZCLTNRW-FQEVSTJZSA-N 401.474 2.097 0 40 HEAB CSCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccccc1 9337099 PQXFVTFLLPOBOJ-INIZCTEOSA-N 403.529 2.163 0 40 HEAB CC(=O)N1CCCc2cc(S(=O)(=O)N(CCC(N)=O)Cc3ccccc3)ccc21 10518790 USIVAORAKPBYTR-UHFFFAOYSA-N 415.515 2.052 0 40 HEAB Cn1c(=O)c2c(nc(Cl)n2CC(=O)Nc2ccc(Cl)c(Cl)c2)n(C)c1=O 10807078 IPNHOZBYRJJZLO-UHFFFAOYSA-N 416.652 2.033 0 40 HEAB Cc1cc(NC(=O)[C@H](C)Sc2nnc(N3CCCC3)n2C[C@H]2CCCO2)no1 10877635 IHUGYNDNWVCXMF-UONOGXRCSA-N 406.512 2.473 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N1CCN(c2cc(OC(C)C)nc(C)n2)CC1 11613246 RNRJBSAJEHVCOC-UHFFFAOYSA-N 420.535 2.400 0 40 HEAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cn2cncn2)cc1 11647738 KDAZKQUZGIQMGT-HXUWFJFHSA-N 403.442 2.322 0 40 HEAB COc1ccc(CN(CN2C(=O)NC3(CCN(C)CC3)C2=O)CC(F)(F)F)cc1 12787052 GTOGSEJFOPAEHV-UHFFFAOYSA-N 414.428 2.033 0 40 HEAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cn1c(=O)n(C)c2ccccc21 12818445 QYNMBWJLUJOVPE-UHFFFAOYSA-N 420.391 2.456 0 40 HEAB CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 12849767 TZTZWHAWCBJXKV-MRXNPFEDSA-N 422.528 2.132 0 40 HEAB C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1 12944491 VGLFLJYCOJYWLR-ABZNLYFFSA-N 409.471 2.394 0 40 HEAB CCn1nnc2c(N3CCN(C(=O)NCc4cccc5ccccc45)CC3)ncnc21 13534985 TXYYZVQQGWPJIV-UHFFFAOYSA-N 416.489 2.426 0 40 HEAB Cc1cc(-c2nnc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)o2)n(C)n1 13614834 HBTLVPDQHHYMTQ-UHFFFAOYSA-N 409.855 2.234 0 40 HEAB CCCCCCOc1ccc(/C=c2\sc3nc(=O)c(C)nn3c2=O)cc1OC 13645750 VBZOSNPGKYWPNO-ATVHPVEESA-N 401.488 2.335 0 40 HEAB CNS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1 14482125 PUXDONXAQGYRIJ-UHFFFAOYSA-N 401.488 2.058 0 40 HEAB O=c1cc(CN2CCN(c3ncccn3)CC2)nc2sc(C3CCCCC3)nn12 15731917 ZPHMMYHKAAOQDW-UHFFFAOYSA-N 411.535 2.311 0 40 HEAB CCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)cc1 15858570 YQGJSTOLRQBHGN-UHFFFAOYSA-N 402.428 2.182 0 40 HEAB Cc1ccn2c(=O)c(Cc3nnc(SCC(=O)NC(C)(C)C)n3C)c(C)nc2c1 15859218 WWPDABGZGWHJOL-UHFFFAOYSA-N 414.535 2.037 0 40 HEAB CN(CCCC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1 17320722 QAOVGFJKPISHPG-UHFFFAOYSA-N 408.451 2.272 0 40 HEAB Cc1cc(-c2cnc(N3CCN(C)CC3)nc2C2CCN(c3cnccn3)CC2)on1 19123310 ONXRIRBOTSZDTH-UHFFFAOYSA-N 420.521 2.366 0 40 HEAB CC[C@H](c1nnnn1Cc1ccc(OC)cc1)N1CCN(C(=O)c2ccco2)CC1 19500663 LUFYJCFWSXWPSY-GOSISDBHSA-N 410.478 2.232 0 40 HEAB CCc1cc(=O)[nH]c([C@H]2CCCN2C(=O)CCS(=O)(=O)c2ccc(C)cc2)n1 19522527 CNEJQGXITQIFSN-QGZVFWFLSA-N 403.504 2.168 0 40 HEAB CCOCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008109 UURMZIMTAHEFCG-IBGZPJMESA-N 408.495 2.258 0 40 HEAB CC(C)[C@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 20517988 BBJAVEZXMFGKFY-XWQURZDVSA-N 407.445 2.402 0 40 HEAB COc1ccc([C@H](CNC(=O)C(=O)Nc2ccc(F)c(F)c2)N2CCOCC2)cc1 23107483 WWQKFTPEDZEXGT-IBGZPJMESA-N 419.428 2.102 0 40 HEAB Cn1ncc2c(N3CCN(C(=O)c4cc5c(nc6sccn65)s4)CC3)ncnc21 23463283 IAOUVWCJQIPUCW-UHFFFAOYSA-N 424.515 2.250 0 40 HEAB CCc1ccccc1NC(=O)CNC(=O)c1cnn(-c2ccc(OC)nn2)c1CC 24486319 WDIZHSPJWYKTRM-UHFFFAOYSA-N 408.462 2.164 0 40 HEAB CN(C)[C@H](CNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)Cc1ccccc1 24551730 MJXCDTOUIOPLSU-MJGOQNOKSA-N 409.486 2.057 0 40 HEAB O=C(NCc1ccnc(N2CCOCC2)c1)c1cccc(I)c1 25290205 MIPRGUMQLJIOIW-UHFFFAOYSA-N 423.254 2.453 0 40 HEAB O[C@@H](COc1ccc(-c2nnc(S)n2-c2ccccc2)cc1)CN1CCOCC1 26781639 NLJYMQNEFINNMV-GOSISDBHSA-N 412.515 2.295 0 40 HEAB CCCCNC(=O)CN1CCN(C[C@@H](O)COc2ccc(Cl)cc2Cl)CC1 32771808 XNNZJUFNULVUEF-MRXNPFEDSA-N 418.365 2.267 0 40 HEAB O=C(Nc1cc2c(cc1Cl)OCCO2)c1cccc(CN2C(=O)CNC2=O)c1 32901456 XACBOCPRJNOISW-UHFFFAOYSA-N 401.806 2.415 0 40 HEAB O=C(NCc1ccncc1)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1 33325364 NIPUYVFHNKAAKI-AWEZNQCLSA-N 402.501 2.296 0 40 HEAB O=C(NCCOc1cccc(Cl)c1)C1CCN(c2ccc3nncn3n2)CC1 40113512 VEMHFPUPEZXTRB-UHFFFAOYSA-N 400.870 2.189 0 40 HEAB Cc1ccc(-c2nc(C(=O)N3CCC(C(=O)N4CCC[C@H]4C(N)=O)CC3)cs2)o1 40151684 CRUKEDDTJQRTIB-HNNXBMFYSA-N 416.503 2.040 0 40 HEAB O=C(CSc1ccccn1)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O 42142266 NCIBVWOVCKVYOC-GXDHUFHOSA-N 400.485 2.421 0 40 HEAB CCCCN(C)c1ncc(Cl)c(C(=O)NCCNC(=O)COc2ccccc2)n1 48324292 LRDZHMBPEVMOKY-UHFFFAOYSA-N 419.913 2.291 0 40 HEAB CCCOC(=O)c1ccc(NC(=O)N2CCN(CC(=O)N3CCCCC3)CC2)cc1 48375019 SCJXCUZXUIHPCV-UHFFFAOYSA-N 416.522 2.415 0 40 HEAB CCN1CCC(N2CCO[C@@]3(COCCN(C(=O)c4ccccc4C)C3)C2)CC1 72133424 OMLVYMOJVALPQV-QHCPKHFHSA-N 401.551 2.023 0 40 HEAB CCc1ncc(CN2CCC3(CC2)CN(S(C)(=O)=O)Cc2ccccc2O3)cn1 72394398 NWHTVPCCYIYIPV-UHFFFAOYSA-N 416.547 2.228 0 40 HEAB COc1cccc(N2CCN(CC(=O)NC(=O)NCc3cccs3)C[C@H]2C)c1 89939391 YTMOAZSOHBLVCN-OAHLLOKOSA-N 402.520 2.293 0 40 HEAB Cc1nc(CN2CCN(C(=O)c3c(F)cc(Br)cc3F)CC2)no1 95410133 UJXJQBGREMHFPK-UHFFFAOYSA-N 401.211 2.377 0 40 HEAB CCN1CC[C@]2(CN(CC(C)C)CC23CCN(C(=O)c2cc(C)on2)CC3)C1=O 96262760 XMSNRIIPDBERCN-QFIPXVFZSA-N 402.539 2.416 0 40 HEAB CCc1nn2c(C)c(C(=O)N3CCN(CC)CC3)nnc2c1-c1ccc(OC)cc1 96301120 SNGVVQYELSLEDH-UHFFFAOYSA-N 408.506 2.448 0 40 HEAB COC(=O)c1cc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)ccc1C 223823900 ZYIQFRATJXACLQ-UHFFFAOYSA-N 423.443 2.386 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)NCCOc2ccc(CC)cc2)ccc1OC 224223869 WWXUNORLIYWJNJ-UHFFFAOYSA-N 406.504 2.365 0 40 HEAB COc1ccc(S(=O)(=O)NCc2ccnc(-c3cccs3)c2)cc1C(N)=O 225653662 FMPZMYJVMJCGFZ-UHFFFAOYSA-N 403.485 2.396 0 40 HEAB COC(=O)c1cccc(NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c1 225853759 QMBNZZRYFVLYLH-CYBMUJFWSA-N 406.460 2.275 0 40 HEAB C[C@@]12CC[C@@H](C[C@H]1C(=O)NCCCn1ccnc1)[C@@]1(C2)NC(=O)c2cccnc2N1 253595992 LUJKGBXMFHFPGO-YEGCCALASA-N 408.506 2.163 0 40 HEAB O=C(CN1CCOCC1)N1CCO[C@@H](c2cccc(Cc3c(F)cccc3F)n2)C1 257224760 FDGKZOPESDUMLL-OAQYLSRUSA-N 417.456 2.183 0 40 HEAB Cc1nnc(Nc2cccc([C@@H]3CN(CC(=O)N4CCCCC4)CCO3)n2)s1 257280830 OMOWLWYSKRJRFE-INIZCTEOSA-N 402.524 2.371 0 40 HEAB CCCN1CCN(C(=O)CNC(C)=O)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O 257309501 UBEKCOANWYVJCM-OAQYLSRUSA-N 422.529 2.124 0 40 HEAB COc1cccc(NC(=O)CNC(=O)C(=O)Nc2ccc(Br)cc2)c1 408554977 WBDJAZICRYABOS-UHFFFAOYSA-N 406.236 2.151 0 40 HEAB COCCn1c(CCc2ccccc2)nnc1SCC(=O)NC[C@@H]1CCCO1 409213014 RZQVSUAOMXYVKD-KRWDZBQOSA-N 404.536 2.097 0 40 HEAB O=C(O[C@@H]1C(=O)N(c2ccncc2)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 409305628 NFWRRDJVZUFUMR-KDURUIRLSA-N 416.389 2.406 0 40 HEAB O=C1C[C@H](Cc2ccc(NC(=O)N3CCn4c(nnc4C4CCCC4)C3)cc2)C(=O)N1 554481373 PBGOYXAUSMUPRR-INIZCTEOSA-N 422.489 2.189 0 40 HEAB COCCN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)C1(F)CCOCC1)C2 585106940 LSDLLBWSEWLVPH-QFIPXVFZSA-N 414.481 2.285 0 40 HEAB COc1ccc(-c2nn3c(nc2=O)-c2cccc(C)c2N[C@@]32CCS(=O)(=O)C2)cc1 585152411 ACQQXFJDVQAGNP-NRFANRHFSA-N 424.482 2.186 0 40 HEAB Cc1cc(C)n2nc(C(=O)N3CCC(COc4cc(C5CC5)ncn4)CC3)nc2n1 1565519393 NXPQOBNSKCYJFL-UHFFFAOYSA-N 407.478 2.340 0 40 HEAB O=C1Nc2cccc(N3CCN(CCOCCO)CC3)c2Sc2ccc(O)cc21 1570001132 SMAUWMQLEYKEBK-UHFFFAOYSA-N 415.515 2.240 0 40 HEAB COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n2C)cc1OC 2917072 VWBIBRDAWLBXGQ-UHFFFAOYSA-N 406.442 2.176 0 40 HEAB O=C(CSc1nncn1-c1ccccc1)NC(=O)Nc1ccc2c(c1)OCCO2 3452789 CVLAAWZREFILQH-UHFFFAOYSA-N 411.443 2.479 0 40 HEAB Cc1cc(C(=O)CN2C(=O)NC(C)(C)C2=O)c(C)n1C[C@H]1COc2ccccc2O1 4309222 DANXDVXTDPUZCZ-HNNXBMFYSA-N 411.458 2.458 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCc3ccccc32)cc1C 4438579 FRMFOLSQMZQYSS-UHFFFAOYSA-N 416.499 2.104 0 40 HEAB CCn1c(SCCN2CCCC2)nnc1[C@H]1CCCN(C(=O)[C@@H]2CCCO2)C1 5001526 HYOXXMHTZLVUQO-IRXDYDNUSA-N 407.584 2.371 0 40 HEAB COc1ccc(-n2nc(C(=O)N3CCCC3)/c(=N/C(=O)c3cccnc3)s2)cc1 5274607 UEQBBNUGJFWQGY-QOCHGBHMSA-N 409.471 2.315 0 40 HEAB C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)N(C)Cc1ccc2c(c1)OCO2 7641425 JHCCCUVYPIHYOQ-AWEZNQCLSA-N 419.503 2.125 0 40 HEAB CC(=O)N1CCN(C(=O)COC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)CC1 8707641 GNLOJPWJMUMHNW-UHFFFAOYSA-N 420.469 2.181 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nc3c(s2)CCC3)cc1 8927618 AGBRJGQJPQGBQG-OAHLLOKOSA-N 407.517 2.432 0 40 HEAB O=C(c1ccc(Br)o1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9875630 VLEQHHAFRILFEL-UHFFFAOYSA-N 417.256 2.328 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1sccc1S(=O)(=O)NC1CC1 10561808 YRWWZZAALXNTBV-LBPRGKRZSA-N 420.512 2.323 0 40 HEAB Cc1nn(CC(=O)NCCCN2CCCC[C@H]2C)c(=O)c2cc3sccc3n12 12115270 YVLWPJNIEUUMCR-CQSZACIVSA-N 401.536 2.400 0 40 HEAB CCSCC(=O)N1CCN(c2nc3sc4c(c3c(=O)n2C)CCCC4)CC1 12389202 TXFXIXJNADXESU-UHFFFAOYSA-N 406.577 2.276 0 40 HEAB CC[C@H](C)NC(=O)CN(CC(=O)N[C@@H](C)CC)S(=O)(=O)c1ccc(Cl)s1 12764963 OGYIMHOLXZNWQB-RYUDHWBXSA-N 423.988 2.222 0 40 HEAB C[C@H](OC(=O)CCNS(=O)(=O)c1cccs1)C(=O)N(C)C1CCCCC1 12791790 PUHDYFZZOXEJDQ-ZDUSSCGKSA-N 402.538 2.139 0 40 HEAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O 12920859 FHZGQGKWWCPQJZ-DMZKTXOQSA-N 424.432 2.357 0 40 HEAB CC[C@@H](C(=O)NCCN1CCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13715028 HXTHIELCZMNIFP-KRWDZBQOSA-N 401.960 2.487 0 40 HEAB CCOC(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 14828970 ARUFZHIEEDEXHE-UHFFFAOYSA-N 409.508 2.278 0 40 HEAB CCN(C(=O)[C@@H](C)N(C)Cc1ccccc1Br)[C@@H]1CCS(=O)(=O)C1 16388673 VWNDJAHIZLLTDF-UKRRQHHQSA-N 417.369 2.305 0 40 HEAB COc1cccc(-c2nc3c(s2)CN(C(=O)CC[C@]2(C)NC(=O)NC2=O)CC3)c1 19719911 IJUJTFINOXIMTA-FQEVSTJZSA-N 414.487 2.082 0 40 HEAB COc1ccccc1NC(=O)c1cnc([C@@H]2CCN(C(=O)c3cnn(C)c3)C2)nc1C 19766366 SBYUIFDCNFEUDR-OAHLLOKOSA-N 420.473 2.409 0 40 HEAB COc1ccc(CN(C)C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)cc1OC 20485892 YTIFVYUXRFXSMU-UHFFFAOYSA-N 410.467 2.268 0 40 HEAB COc1ccc([C@H](C)NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)cc1OC 22230862 APAYTRFZIYAXQD-AWEZNQCLSA-N 422.503 2.356 0 40 HEAB CCOc1ccc(NC(=O)CN(C)C(=O)Cc2c(C)nn(C)c2C)cc1OCC 22968523 DHDLFHPPIXGACQ-UHFFFAOYSA-N 402.495 2.474 0 40 HEAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cc(=O)c3ccccc3o2)C1=O 23946846 MQFZRGSUQBTWDU-JOCHJYFZSA-N 405.410 2.381 0 40 HEAB CC(C)(c1ccccc1)c1ccc(OCC(=O)N2CCN(S(C)(=O)=O)CC2)cc1 24258178 JWAVTNSAOOCJBQ-UHFFFAOYSA-N 416.543 2.495 0 40 HEAB CCOc1ccc(OCC)c(NC(=O)CSCCN2C(=O)NC(C)(C)C2=O)c1 27193884 TWRBDEZOWIWPCR-UHFFFAOYSA-N 409.508 2.486 0 40 HEAB CCS(=O)(=O)c1ccc(O)c(NC(=O)C2CCN(c3ccc(Cl)nn3)CC2)c1 30515902 KAHQGPSEDFTCRS-UHFFFAOYSA-N 424.910 2.484 0 40 HEAB O=C(c1cc(F)c(Cl)cc1Cl)N1CCN(S(=O)(=O)N2CCCC2)CC1 31388640 UDSZZOUPWARLQO-UHFFFAOYSA-N 410.298 2.231 0 40 HEAB COc1ccccc1N1C[C@@H](C(=O)O[C@@H](C)C(=O)Nc2ccnn2C(C)C)CC1=O 32957593 YCUKUELSMGDICU-GJZGRUSLSA-N 414.462 2.396 0 40 HEAB COC(=O)CN1CCN(c2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)CC1 35378150 VLIAGTJJGRFRIZ-UHFFFAOYSA-N 424.526 2.231 0 40 HEAB CCN1CCN([C@@H](C(=O)O)c2cn(CC(=O)O)c3cc(Br)ccc23)CC1 36366460 FAHVMVNDKDNCLQ-QGZVFWFLSA-N 424.295 2.252 0 40 HEAB Cn1c(C(F)(F)F)nc2cc(NC(=O)C(=O)NC[C@H](O)c3ccccc3)ccc21 40283760 QWRPXUANMFBCGU-HNNXBMFYSA-N 406.364 2.380 0 40 HEAB NC(=O)c1ccccc1OCc1noc(C(=O)NCCc2c[nH]c3ccccc23)n1 40310142 SEWIRMBDGLBIJZ-UHFFFAOYSA-N 405.414 2.201 0 40 HEAB biogenic O=C(Cn1cnc2c(nnn2Cc2cccc(Cl)c2)c1=O)Nc1ccc(F)cc1 40478046 CXSDVZGCFLYTKA-UHFFFAOYSA-N 412.812 2.468 0 40 HEAB COC(=O)[C@@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(OC)cc1 41157427 QNAKSWKKKBLIRS-IAGOWNOFSA-N 410.536 2.251 0 40 HEAB CCOC(=O)c1sc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)nc1C 49543762 BYKLBMOVAVAIGQ-GVXVVHGQSA-N 412.537 2.293 0 40 HEAB biogenic Cc1c(C2CC2)n[nH]c1NC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 58246364 QNOAHIOENHJOSE-HNNXBMFYSA-N 404.492 2.305 0 40 HEAB CC(=O)Nc1ccc(CN2CCC[C@H](c3cc(C(=O)N4CCOCC4)n[nH]3)C2)cc1 72380694 KKHMYAXUYFNCGN-SFHVURJKSA-N 411.506 2.220 0 40 HEAB COCC1(C)CCN(S(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)CC1 95459502 DRFLFLGOLQYIIF-UHFFFAOYSA-N 408.442 2.416 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)COc2cc3ccccc3cc2C(=O)O)cc1 217716914 MVRRJMKMRIJMKH-UHFFFAOYSA-N 400.412 2.203 0 40 HEAB COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(OC)c(C)c2C)s1 223153488 HIXDLSXMJSLTIF-UHFFFAOYSA-N 403.507 2.229 0 40 HEAB CCSc1nnc(NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)s1 223176165 WWMXHXAWTPHUHO-UHFFFAOYSA-N 408.477 2.333 0 40 HEAB COc1cccc(N(CC(=O)NCCOc2ccccc2Cl)S(C)(=O)=O)c1 223644365 NLMBTRCUKLZOJE-UHFFFAOYSA-N 412.895 2.310 0 40 HEAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@H]2c2cccc(CNC(C)=O)c2)cc1 257277345 NXPOHZWMTLTCOG-XZOQPEGZSA-N 409.530 2.335 0 40 HEAB Cc1nccn1[C@@H]1CC[C@@H](NC(=O)C2(Cc3ccccc3F)CCN(C)CC2)[C@H]1O 257296194 RBQOXIGAUGXHIA-NJDAHSKKSA-N 414.525 2.466 0 40 HEAB Cc1cccc(C(=O)N2C[C@H]3Cc4nnc(C(=O)Nc5ccccc5)n4C[C@H]3C2)n1 306140766 VDMBUPGVRNYQNC-HZPDHXFCSA-N 402.458 2.178 0 40 HEAB COc1cc(NCCNS(=O)(=O)c2c(F)cc(OC)cc2F)cc(OC)c1 676891999 AQVGNJBGPJOIIO-UHFFFAOYSA-N 402.419 2.381 0 40 HEAB CCN1CCC[C@@H]1CNC(=O)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 4272378 YELZHZPQUNMNIF-GOSISDBHSA-N 424.545 2.437 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)cc1OC 4815288 ABZGQJLIKASKHC-LBPRGKRZSA-N 406.460 2.212 0 40 HEAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 4901732 VWRKXDAPBBXNCM-MRXNPFEDSA-N 423.469 2.286 0 40 HEAB COc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)NC4CCCCC4)CO[C@H]23)cc1 6131126 VOUPEFWDROSPFF-WJFTUGDTSA-N 404.463 2.019 0 40 HEAB biogenic,in-vitro CCNC(=O)[C@@H](C)NC(=O)c1cccc(NS(=O)(=O)c2ccc(OCC)cc2)c1 7227636 LCMDGCHTVSATDF-CQSZACIVSA-N 419.503 2.141 0 40 HEAB COc1ccc(CNC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)cc1OC 8134166 GFQWMYQZIFPASU-CYBMUJFWSA-N 404.488 2.344 0 40 HEAB O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O)Nc1ccc(F)cc1 8769275 NBCMWBMGGBNECN-UHFFFAOYSA-N 410.449 2.351 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NC[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)c1 9036423 YACYONHBGLEMOB-ZDUSSCGKSA-N 408.451 2.174 0 40 HEAB O=C(NCc1cccs1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 9838114 CIRAJYQQGNWQRB-GFCCVEGCSA-N 422.557 2.470 0 40 HEAB Cc1cccc(OCCNC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1 9869164 HENXAYSSVXEZQE-UHFFFAOYSA-N 421.494 2.229 0 40 HEAB COc1ccc(CCNC(=O)NCc2cccc(NS(C)(=O)=O)c2)cc1OC 10356273 NRRJIFQLWKNZJK-UHFFFAOYSA-N 407.492 2.117 0 40 HEAB CS(=O)(=O)c1ccc2nc(NC(=O)CCNC(=O)c3ccccc3)sc2c1 10463371 ZVGNLMQLUJYMKD-UHFFFAOYSA-N 403.485 2.458 0 40 HEAB CNC(=O)NC(=O)[C@H](C)Sc1nnc(N2C[C@H](C)C[C@@H](C)C2)n1Cc1ccco1 11427442 KCPQKVUXTDJIHK-MCIONIFRSA-N 420.539 2.338 0 40 HEAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1ccc(=O)n(Cc2ccccc2)n1 14120095 GVFVTBBIAXEOLK-UHFFFAOYSA-N 402.454 2.348 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)C[C@@H]2Oc3ccccc3NC2=O)cc1 14246037 JCRLWFXYOKSWSO-SGTLLEGYSA-N 411.414 2.305 0 40 HEAB Cc1cc(C)cc(OCCN(C)[C@@H](C)C(=O)Nc2cccc(S(N)(=O)=O)c2)c1 15103214 UPWPVROQQKWOOX-INIZCTEOSA-N 405.520 2.289 0 40 HEAB CCCCN1C(=O)[C@@H]2[C@@H](CCSC)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 16022147 MURBGNLIIHCKGI-DICRZQGBSA-N 405.495 2.099 0 40 HEAB O=C(Cc1ccccc1)N1CCN([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1 18222864 BYGXSOIKRSJCRS-LJQANCHMSA-N 411.889 2.359 0 40 HEAB NC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)c2cnccn2)C1 19348330 AFDBIHSVKJSJKT-HSZRJFAPSA-N 401.470 2.489 0 40 HEAB COCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCc1ccc(F)cc1 19419669 NBRCKDOTHCOWTM-JOCHJYFZSA-N 412.417 2.494 0 40 HEAB CCS(=O)(=O)N1CCC[C@](Cc2cc(-c3ccccc3)no2)(C(=O)N(C)C)C1 19520296 LDHZZLSNSJLVAZ-HXUWFJFHSA-N 405.520 2.404 0 40 HEAB Cc1nc(CN2CCN(C(=O)c3cc(CN4CCOCC4)c(C)o3)CC2)cs1 19582493 HQCKGSROBRTLMZ-UHFFFAOYSA-N 404.536 2.143 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)n2N)c(OC)c1 21576658 JXYAZKQZMGCYLX-SWLSCSKDSA-N 405.524 2.463 0 40 HEAB CCN1C[C@H](CN(C)S(=O)(=O)c2ccc(CNC(C)=O)s2)Oc2ccccc21 22514638 ORISRUPVNJVJBB-HNNXBMFYSA-N 423.560 2.292 0 40 HEAB COc1cc(C)c(CN2CCN(C[C@@H](O)COCc3ccco3)CC2)cc1OC 22780528 VLGYPDQBRMZTFZ-LJQANCHMSA-N 404.507 2.301 0 40 HEAB O=C(NCc1ccc(Cl)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 30753536 HOYKKUMOKFYAKZ-UHFFFAOYSA-N 408.907 2.432 0 40 HEAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cn1c(=O)cnc2ccccc21 31173784 VUHGAHLVROWYID-UHFFFAOYSA-N 400.385 2.162 0 40 HEAB COc1ccc(OC[C@@H](O)CN(Cc2ccc(C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 32593760 YVUDWFKLABXDCR-UXHICEINSA-N 419.543 2.433 0 40 HEAB CCOC(=O)c1c(NC(=O)CN2CCN(C(C)=O)CC2)sc2c1CC[C@H](C)C2 35600696 YKOUQXMSYDBXMX-ZDUSSCGKSA-N 407.536 2.152 0 40 HEAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccncc1 36569666 AGGDSGDVZDJODM-UYAOXDASSA-N 405.458 2.246 0 40 HEAB biogenic O=C(Nc1nc(CC(=O)N2CCn3c2nc2ccccc23)cs1)c1cnccn1 36657928 VKKKOMGIYAPFSC-UHFFFAOYSA-N 405.443 2.124 0 40 HEAB CCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(OC)c(N3CCCC3=O)c2)C1 40134019 DQQQOPUQAZRKJF-OAHLLOKOSA-N 423.535 2.212 0 40 HEAB CN(CC(=O)NCc1ccc(CN2CCCC2)cc1)S(=O)(=O)c1ccccc1 43805055 ZYGSRDKNVTVQHY-UHFFFAOYSA-N 401.532 2.219 0 40 HEAB COc1cccc(-c2ccc(=O)n(CC(=O)Nc3nnc([C@H]4CCCO4)s3)n2)c1 44890011 YZIFNGUZWPRPEG-OAHLLOKOSA-N 413.459 2.261 0 40 HEAB COc1ccc(OC)c(CN(c2cnn(C)c2)S(=O)(=O)N2CCC[C@@H](C)C2)c1 48303114 HMNBWAMFIRPDLR-OAHLLOKOSA-N 408.524 2.421 0 40 HEAB CCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N2CCC[C@@H](c4nc5ccccc5[nH]4)C2)[C@H]3C1=O 52567624 JKWXVMKJMKVUDX-XNNMGNNJSA-N 406.486 2.071 0 40 HEAB Cc1cc(CN2CCSCC2)ccc1NC(=O)c1cnc2n(c1=O)CCS2 58191627 BRZPYTPWBACBGQ-UHFFFAOYSA-N 402.545 2.459 0 40 HEAB O=C(Cn1c(=O)nc2n1C(=O)N(c1ccc(F)cc1)C2)NCc1ccccc1Cl 61719932 HDHFUYFAUHVOLI-UHFFFAOYSA-N 415.812 2.142 0 40 HEAB CCc1nccn1CCC(=O)N1CCC2(CC1)C[C@@]1(CO2)NC(=O)c2ccccc2N1 72325366 JXRHLCHVDRVDDX-QHCPKHFHSA-N 423.517 2.169 0 40 HEAB Cc1ccc2c(c1)C(=O)C[C@]1(CCC(=O)N([C@@H](C)C(=O)N3CCC[C@H](O)C3)CC1)O2 72328039 WEEAWYGVBLVQED-HKARXFIJSA-N 414.502 2.083 0 40 HEAB CCc1ccccc1NC(=O)CN(C)C(=O)[C@@H](C)N1CCN([C@@H]2CCSC2)CC1 79025709 OZIIFTIQZAMOMG-IEBWSBKVSA-N 418.607 2.158 0 40 HEAB CC(=O)Nc1ccc(OC[C@@H](O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 95117093 YUOWZXKMJTVYNJ-INIZCTEOSA-N 412.895 2.359 0 40 HEAB CCOC(=O)C1CCN(C(=O)COC(=O)/C=C/c2ccc(Br)o2)CC1 95946783 WHSOHKPZCZPEGQ-GQCTYLIASA-N 414.252 2.400 0 40 HEAB O=C1[C@H](N2CCN(Cc3nnc(C4CCC4)o3)CC2)CCCN1CC(F)(F)F 95999555 SAHKPVFZKZVLTE-CQSZACIVSA-N 401.433 2.008 0 40 HEAB COc1ccc(N2C(=O)C[C@H](N3CCN(CCOc4ccccc4)CC3)C2=O)cc1 102701083 QNGZWQNAHXPGJC-NRFANRHFSA-N 409.486 2.024 0 40 HEAB CN1CCCN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c2nc3ccccc3nc21 103112349 RLHVSRUHMPTSCV-HOTGVXAUSA-N 419.485 2.144 0 40 HEAB COc1cc(NS(=O)(=O)c2cc3oc(=O)n(C)c3cc2C)c(C(C)=O)cc1OC 223340099 MJZIQDOMTLORQL-UHFFFAOYSA-N 420.443 2.461 0 40 HEAB Cc1ccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c(C)c1 223936993 HRHRYVPXJONARZ-UHFFFAOYSA-N 405.520 2.111 0 40 HEAB Cc1noc(-c2ccn3c(CNC(=O)c4cc(=O)c5ccccc5o4)nnc3c2)n1 225744568 MANLTPJBNIENKI-UHFFFAOYSA-N 402.370 2.124 0 40 HEAB COc1ccc(C)cc1N([C@H](C)C(=O)Nc1nnc(SC)s1)S(C)(=O)=O 260759762 DRPKFCFLWGGKCL-SNVBAGLBSA-N 416.550 2.370 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)NCCOc2cc(C)cc(C)c2)Oc2ccccc21 260890833 STSREEXHKPURKX-HXUWFJFHSA-N 418.515 2.416 0 40 HEAB COC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)c4cnncc4C3=O)cc2)cc1 408977697 XRCNRTAUSRGHAZ-UHFFFAOYSA-N 402.366 2.316 0 40 HEAB C[C@H](CN1CCN(c2ccccc2)CC1)NC(=O)N[C@@H]1CCN(c2ccccn2)C1 509708591 RXGNGRLYBCFECI-WOJBJXKFSA-N 408.550 2.170 0 40 HEAB O=C(c1ccccc1)N1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(C1CCC(F)(F)CC1)C2 514289447 LGCXOQOFRPVNKL-RBUKOAKNSA-N 405.489 2.210 0 40 HEAB biogenic,in-vitro Cc1ccc(Cl)cc1S(=O)(=O)N(c1ccccc1)[C@@H]1CS(=O)(=O)C[C@H]1O 575426304 QWGCRRGKJAMCKR-HZPDHXFCSA-N 415.920 2.002 0 40 HEAB Cc1cc2c(cc1S(=O)(=O)NC(=O)c1cc3c(s1)CCC3)O[C@H](C)C(=O)N2 585274202 XLHYUUGWRKEQJI-SNVBAGLBSA-N 406.485 2.383 0 40 HEAB O=C(CC1CCCC1)N1CCC2(CCCCn3cc(nn3)COCCNC2=O)CC1 643588243 CQYUHYJSKILTSO-UHFFFAOYSA-N 417.554 2.284 0 40 HEAB CCC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1occc1C(=O)OC 1561459943 IVVLYJQKNQBLEI-CYBMUJFWSA-N 416.496 2.476 0 40 HEAB CC(C)C[C@H](C)Oc1cc(CNC(=O)NCc2cn(C3CC3)c(=O)nc2O)ccn1 1678922024 CIGRFKSIJUZRCI-AWEZNQCLSA-N 415.494 2.492 0 40 HEAB Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(SCCO)n2Cc1ccccc1 2361683 VTFCZAWGUWVLNZ-UHFFFAOYSA-N 422.510 2.078 0 40 HEAB COc1cc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(OC)cc1Cl 2457917 XBPURMARAXDHOZ-UHFFFAOYSA-N 410.835 2.140 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c1C 2664585 QCSYMGBENDAXPN-QFIPXVFZSA-N 409.442 2.384 0 40 HEAB CC(C)(C)NC(=O)NC(=O)COC(=O)c1cccc(I)c1 3291093 GKVJXMLUURJQSA-UHFFFAOYSA-N 404.204 2.072 0 40 HEAB COCCOC(=O)c1c(NC(=O)CN(C)c2ccccc2)sc(C(N)=O)c1C 3415822 WFELJCJFWHORMT-UHFFFAOYSA-N 405.476 2.034 0 40 HEAB CCOc1ccc(C(=O)NCC(=O)O[C@@H](C)C(=O)NCc2ccco2)cc1OCC 4144469 WDXARHDFWFVXBL-AWEZNQCLSA-N 418.446 2.055 0 40 HEAB C[C@H](OC(=O)CNC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCO2 6099752 JAAWKXCQIZGJMY-NSHDSACASA-N 404.806 2.369 0 40 HEAB COc1ccc(CNC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1 6405426 UMHLYVCFSYEOJX-INIZCTEOSA-N 402.472 2.221 0 40 HEAB COc1ccc(/C=C2\SC(=O)N(CC(=O)NCCCn3ccnc3)C2=O)cc1 6660821 XZVZKFNGMMGBKA-WJDWOHSUSA-N 400.460 2.135 0 40 HEAB Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sccc32)cc1 6678738 UWFKJOHFDWDWJB-UHFFFAOYSA-N 409.467 2.491 0 40 HEAB CCn1c(CN2CCCCCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 6908096 IHEFVTGXKWXUJN-UHFFFAOYSA-N 406.552 2.453 0 40 HEAB CCn1c(CN2CCCC[C@H]2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 6908101 VZPYKDJDRPSVBJ-MRXNPFEDSA-N 406.552 2.452 0 40 HEAB CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1sc2c(c1C(N)=O)CCC2 8037237 YDJFFYICKAGSJP-UHFFFAOYSA-N 420.922 2.498 0 40 HEAB CN1CC(=O)N(CCCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)C1=O 8245501 ULDMJRXFFSKLHH-UHFFFAOYSA-N 410.478 2.284 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4nccnc4c3)CC2)c(C)c1 8378943 RMMINNPBCWPNFZ-UHFFFAOYSA-N 410.499 2.393 0 40 HEAB CCS(=O)(=O)N1CCc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc21 8587150 SIEXUQHIAPGTJP-UHFFFAOYSA-N 418.515 2.389 0 40 HEAB biogenic CCOc1ccccc1C(=O)Nc1cc2c(cc1N1CCOCC1)n(C)c(=O)n2C 8594283 UXRYVGINABDGRL-UHFFFAOYSA-N 410.474 2.365 0 40 HEAB CCOc1ccc(OCC(=O)Nn2cnc3c(cnn3-c3ccccc3)c2=O)cc1 10251263 KRMWWHCKZMTVBF-UHFFFAOYSA-N 405.414 2.130 0 40 HEAB C[C@@H]1Cc2ccccc2N1C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 10449886 WXRHNBNNCJXDMA-CQSZACIVSA-N 402.472 2.202 0 40 HEAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1C 11904637 IRMYHMNVTAZYLN-UHFFFAOYSA-N 408.501 2.277 0 40 HEAB C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1nc3ccc(S(C)(=O)=O)cc3s1)CS2 12868498 ARBHWERDYQIEEW-BDJLRTHQSA-N 411.530 2.092 0 40 HEAB COC(=O)C1=C(CN2CCC[C@H](C)C2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 13566283 KSWFRTPPWGGEKZ-ORAYPTAESA-N 403.479 2.217 0 40 HEAB CCOc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)N3C[C@H](C)O[C@H](C)C3)CC2=O)cc1 14157219 QMPADFXRWZXNJH-VVLHAWIVSA-N 418.490 2.006 0 40 HEAB Cc1c(-c2csc(NC(=O)c3cc(=O)n(C)c(=O)n3C)n2)c2ccccc2n1C 19581847 XUVNNBPXASHQLN-UHFFFAOYSA-N 409.471 2.260 0 40 HEAB CNC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CN(C(=O)c2cccnc2)CCO1 19591884 AHLDWAHHUMXKMC-XMMPIXPASA-N 416.481 2.344 0 40 HEAB COCc1cc(=O)[nH]c([C@H]2CCCN(Cc3cc(OC)c(OC)c(OC)c3)C2)n1 19594302 JYDDPNDWQPJCEJ-HNNXBMFYSA-N 403.479 2.322 0 40 HEAB CC(=O)N1CCC(c2cc(CN(C)C)n(CCNC(=O)[C@@H]3CC=CCC3)n2)CC1 19709133 IUYYGAWAXATRBD-LJQANCHMSA-N 401.555 2.143 0 40 HEAB O=C1Cc2cc(S(=O)(=O)NCCc3csc(-c4ccccn4)n3)ccc2N1 19942417 XXXOCUVGKPBPSF-UHFFFAOYSA-N 400.485 2.221 0 40 HEAB COc1cccc(OCCOC[C@@H](O)CN2CCN(c3ccccc3F)CC2)c1 23224727 BFWSUMOFDJVYAD-SFHVURJKSA-N 404.482 2.413 0 40 HEAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(c3ccncc3)CC2)C1=O 23805052 GYFWQLPMBSZKFS-QHCPKHFHSA-N 405.502 2.117 0 40 HEAB CNS(=O)(=O)Cc1ccccc1CNC(=O)CCc1c(C)nn(CC(C)C)c1C 24605822 WAOCLODFAFPQIT-UHFFFAOYSA-N 420.579 2.454 0 40 HEAB Cc1cc(F)ccc1S(=O)(=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1 24751440 YNYPBNMOSSPZPJ-UHFFFAOYSA-N 412.508 2.266 0 40 HEAB O=C(c1c(F)cccc1Cl)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 32876355 VCIGKCIRWCKNFU-UHFFFAOYSA-N 403.907 2.358 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nnc3[nH]c4ccccc4n23)CC1 32911137 MKQYGUKBZIEALK-GFCCVEGCSA-N 401.492 2.493 0 40 HEAB CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H](CCSC)NC(=O)c2ccccc2OC)C1 33005267 AANNQZVWEIICLO-NVXWUHKLSA-N 422.547 2.348 0 40 HEAB C[C@@H](NC(=O)N1CCN(c2ccccn2)CC1)C(=O)Nc1nc2c(s1)CCCC2 71333717 SEAPZPSHVSPJRB-CQSZACIVSA-N 414.535 2.276 0 40 HEAB O=C1N[C@@]2(COC3(CCN(C(=O)c4n[nH]c5c4CCCC5)CC3)C2)Nc2ccccc21 72325316 NYHWOHKEKHYRNP-QHCPKHFHSA-N 421.501 2.235 0 40 HEAB COc1ccc2c(=O)[nH]c(C3CCN(S(=O)(=O)c4cn(C)nc4C)CC3)cc2c1 72350721 YFXQTKXTPNIQPU-UHFFFAOYSA-N 416.503 2.147 0 40 HEAB O=C(NCC1CC1)[C@]12CCCN(Cc3cccnc3)C[C@H]1CN(c1ncccn1)C2 96056150 LZTFWMNOCHPQIH-REWPJTCUSA-N 406.534 2.116 0 40 HEAB CCOC(=O)c1csc(NC(=O)Cn2nc(-n3ccc4ccccc43)ccc2=O)n1 96119952 NTFAFNRMWTWWNZ-UHFFFAOYSA-N 423.454 2.459 0 40 HEAB CCN1CC[C@]2(CN(c3ncccn3)CC23CCN(Cc2cccnc2)CC3)C1=O 97952899 PVDVLSVDAHTSTK-QHCPKHFHSA-N 406.534 2.213 0 40 HEAB C[C@@H]1CN2C[C@H](O)C[C@H]2CN1Cc1cc2cc3c4c(c2oc1=O)CCCN4CCC3 100110164 IVKIWNTUSNLPBN-UIAACRFSSA-N 409.530 2.131 0 40 HEAB CC(C)C(=O)Nc1nnc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)s1 223229022 XANLGVNEEGPZAJ-UHFFFAOYSA-N 410.506 2.452 0 40 HEAB COC[C@]1(C(=O)O)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(C)cc1 252516816 XBLQFFQKKIDTDT-GGPKGHCWSA-N 404.440 2.381 0 40 HEAB Cn1cccc1C(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCOCC2)CC1 257212395 CDFWBGBAZNILLY-ODGPQVTHSA-N 411.546 2.329 0 40 HEAB O=C(NCC[C@@]12CCCC[C@@H]1c1c(O)nc(O)nc1O2)c1cc(C(F)(F)F)[nH]n1 257261142 LFXNBUKCHMEQPE-BCTVWOGZSA-N 413.356 2.239 0 40 HEAB COc1ncccc1C(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H](NC(C)=O)CC1 257312889 UQBTWDMQKMCHGS-JTAQYXEDSA-N 411.502 2.198 0 40 HEAB O=C(c1ccsc1)N1CCN(C2=NO[C@@H]3CCN(Cc4ccco4)C[C@@H]23)CC1 306126657 FBEQLFAISQOJGI-QZTJIDSGSA-N 400.504 2.333 0 40 HEAB CC(C)n1cnc([C@H]2CN(C(=O)c3ccn(C)n3)C[C@]23CCN(CC2CC2)C3=O)c1 306129767 IMIHTIUUEJYIJU-VGOFRKELSA-N 410.522 2.066 0 40 HEAB Cc1cccc(C(=O)N2C[C@H]3Cc4nnc(C(=O)Nc5ccccc5)n4C[C@@H]3C2)n1 306140764 VDMBUPGVRNYQNC-CVEARBPZSA-N 402.458 2.178 0 40 HEAB COc1ccc(CNS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC(C)C)cc2)cc1 408600874 CZEDEDIOMXJPAH-HNNXBMFYSA-N 406.504 2.466 0 40 HEAB CN(C)S(=O)(=O)N1CCC(CNC(=O)CCc2ccc(C(F)(F)F)cc2)CC1 618256376 RHLXQIIOINFYJB-UHFFFAOYSA-N 421.485 2.273 0 40 HEAB Cc1nc2ccccn2c1CN1CCO[C@@]2(CO[C@@H](C(=O)NCc3ccccc3)C2)C1 2056226356 PQJPJNMHKHLZEQ-ZJSXRUAMSA-N 420.513 2.319 0 40 HEAB COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C)CC(=O)N32)cc1 2094138 MYZKESBEHPSPFW-RXVVDRJESA-N 403.438 2.269 0 40 HEAB biogenic Cc1ccccc1-n1cnnc1S[C@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 4510206 BMOMFXWCYMIXJF-CYBMUJFWSA-N 417.516 2.342 0 40 HEAB Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)NC[C@@H]2CCCO2)n1 5254848 KWYPTBQTEUHOSY-SFHVURJKSA-N 407.474 2.008 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1OC 6810072 IYCSYYOLOVRDAY-UHFFFAOYSA-N 417.487 2.373 0 40 HEAB Cn1c(=O)c2c(ncn2CCN[C@H](c2ccccc2)c2cccc(Cl)c2)n(C)c1=O 8667325 QQBPMNIYGSXMML-GOSISDBHSA-N 423.904 2.466 0 40 HEAB CCOC(=O)c1cn[nH]c1S(=O)(=O)NCc1ccccc1CN1CCCCC1 8725498 OQYHWNVLCAUBQJ-UHFFFAOYSA-N 406.508 2.051 0 40 HEAB Cn1c(=O)c2c(nc(Br)n2Cc2cccc(C(F)(F)F)c2)n(C)c1=O 9680117 SRTQJUVZAXLLSG-UHFFFAOYSA-N 417.185 2.263 0 40 HEAB CN(C(=O)c1ccc2c(c1)n(C)c(=O)n2C)c1nc2c(s1)CCc1c-2cnn1C 12146144 FLBFLIFULHTEPS-UHFFFAOYSA-N 408.487 2.109 0 40 HEAB O=C(NCc1ccc(Cn2cccn2)cc1)c1cccc(S(=O)(=O)NC2CC2)c1 12626224 VMAJIZZPTTVXKT-UHFFFAOYSA-N 410.499 2.302 0 40 HEAB CNC(=O)c1ccc(CN(C2CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 12778746 FGCDNIXMLQWYNV-UHFFFAOYSA-N 404.488 2.417 0 40 HEAB CC(C)Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)s1 12884499 DXEMHLRWAWNYIH-UHFFFAOYSA-N 415.566 2.340 0 40 HEAB NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Br)s1 12942460 XOQSBAXEXKCLQO-NSHDSACASA-N 401.307 2.112 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(CCC(=O)O)cc1 13078740 RRSCXLYZLWFZLI-UHFFFAOYSA-N 423.443 2.308 0 40 HEAB CN(C)Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 14201648 ZDNOIPIVTHNWAD-UHFFFAOYSA-N 409.939 2.339 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@H]2C=C[C@]3(CN(CCc4ccccc4)C(=O)[C@H]13)O2 15905436 IVKMPXCBBGKRGU-ZGDJDIHISA-N 418.449 2.379 0 40 HEAB CC[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1cc(C)on1 16117212 LUQOVNGYGYJGKK-MRXNPFEDSA-N 421.475 2.342 0 40 HEAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)c3ccc(=O)n(C)c3)C1)N2 19128185 KYWZBHTZRVQLEJ-VNQPRFMTSA-N 405.449 2.433 0 40 HEAB COc1ccc2c(c1)N[C@@H](C1CCN(C(=O)[C@H]3CC=CCC3)CC1)NS2(=O)=O 19562646 BSKZHXXTIDGAHL-HNAYVOBHSA-N 405.520 2.320 0 40 HEAB CC(C)CN1CCC2(CC1)NC(=O)N([C@H]1CCCN(C(=O)C3CCCC3)C1)C2=O 19699712 MRDIZYMFVKZNPR-SFHVURJKSA-N 404.555 2.210 0 40 HEAB Cc1ccc(NC(=O)c2nc3ccccc3n(C)c2=O)cc1S(=O)(=O)NC(C)C 19715027 UMWATRXRDQNQDF-UHFFFAOYSA-N 414.487 2.181 0 40 HEAB COc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1 20249347 HXUOISVKQYVRSF-UHFFFAOYSA-N 421.453 2.121 0 40 HEAB COc1cccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cccc(C(C)=O)c3)=C2)c1 20310973 GLVQOHPPMSJETQ-UHFFFAOYSA-N 413.455 2.400 0 40 HEAB COC(=O)c1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 20453659 LIFFRGXRPVQYAU-MRXNPFEDSA-N 424.862 2.292 0 40 HEAB COc1ccccc1Nc1nnc(S[C@H](C)C(=O)N2CCN(C(C)=O)CC2)s1 23341222 OAJMFBYXKQLFPR-GFCCVEGCSA-N 421.548 2.462 0 40 HEAB Cc1ccc(OS(=O)(=O)c2cccc(S(N)(=O)=O)c2)c(Br)c1 23397381 GMNYUEMIGWQMSN-UHFFFAOYSA-N 406.279 2.173 0 40 HEAB COC(=O)c1oc(CN2C(=O)N[C@](C)(Cc3ccc4c(c3)OCO4)C2=O)cc1C 31609383 QEUBALPLFPMTBC-HXUWFJFHSA-N 400.387 2.157 0 40 HEAB CCC(CC)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 34857706 PEMFOCYRUJWNRQ-UHFFFAOYSA-N 407.580 2.177 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 38834500 LOXUMUITOZVWMD-GOSISDBHSA-N 418.471 2.337 0 40 HEAB O=C(NCCS(=O)(=O)N1CCc2ccccc21)Nc1cccc(-c2nnco2)c1 44084799 ZHNZXUNLSUIJOL-UHFFFAOYSA-N 413.459 2.251 0 40 HEAB COc1ccc(OC)c(N(CC(=O)N(C)Cc2ccc(C)cc2)S(C)(=O)=O)c1 44903976 ZTGKWVDTKUPFSC-UHFFFAOYSA-N 406.504 2.437 0 40 HEAB Cn1ccnc1[C@H](NC(=O)CCn1nc(O)c2ccccc2c1=O)c1ccc(F)cc1 46743763 BNUHMIGMJCVCCZ-LJQANCHMSA-N 421.432 2.271 0 40 HEAB CN(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccccc1 53207766 NYNOXFJKRANGTG-MRXNPFEDSA-N 407.561 2.401 0 40 HEAB O=C1CN(S(=O)(=O)c2cccc(NCc3ccccc3C(F)(F)F)c2)CCN1 55854391 RYLXFEUKBKBREZ-UHFFFAOYSA-N 413.421 2.438 0 40 HEAB COCCCN(C)C(=O)c1ccc(CNS(=O)(=O)c2ccc(C(C)=O)cc2)cc1 57987047 OUTFJOPHZJUTMT-UHFFFAOYSA-N 418.515 2.476 0 40 HEAB C[C@]1(c2ccc(-n3cnnn3)cc2)NC(=O)N(Cc2cc(-c3cccs3)on2)C1=O 58330734 AIBHYMMPXUVCSX-LJQANCHMSA-N 421.442 2.346 0 40 HEAB C[C@H](NC(=O)N1CCN(c2nsc3ccccc23)CC1)C(=O)Nc1nncs1 72403626 KAJWZAWLKBGSEF-NSHDSACASA-N 417.520 2.007 0 40 HEAB Cn1nc(C(=O)OC2CN(c3nc4c(C(F)(F)F)cccc4s3)C2)ccc1=O 77101443 BRBXOOLOEBVYSU-UHFFFAOYSA-N 410.377 2.454 0 40 HEAB Cc1c(C)c2ccc(OCC(=O)NCCc3nnc4ccccn34)c(C)c2oc1=O 95472999 QOAANEACNCJRKH-UHFFFAOYSA-N 406.442 2.499 0 40 HEAB CCN1C[C@@]2(CC1=O)CN(C(=O)c1ccc(Cl)cc1)CCN(C(=O)N(C)C)C2 96036249 PRSBZEHDQCTGND-FQEVSTJZSA-N 406.914 2.018 0 40 HEAB CC(C)[C@H](CNS(=O)(=O)c1ccc(Br)s1)N1CCN(C)CC1 97324292 NLXGXLPGUNMASX-LBPRGKRZSA-N 410.403 2.061 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)N2CCCN2[C@H]3c2ccccc2OC)c(OC)c1 100170896 YDDREUOVQZNTFY-ACRUOGEOSA-N 423.469 2.248 0 40 HEAB COc1cccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 102081835 JRIJSVQXXXSODY-TYIJSKFUSA-N 411.454 2.253 0 40 HEAB CS(=O)(=O)N(CCCC(=O)N[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccc2c(c1)OCCO2 113965325 HZGICDSMJZOKQH-BFYDXBDKSA-N 408.520 2.309 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NC1CCCCC1 225493253 OLCWXHWOCVEEQH-UHFFFAOYSA-N 410.536 2.098 0 40 HEAB O=C1CN(Cc2ccccc2F)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 247342130 SOONKYXJWZSBBD-MSOLQXFVSA-N 408.882 2.494 0 40 HEAB Cc1nc(C)c(CC(=O)N2CCO[C@H](c3cccc(Nc4ccccn4)n3)C2)c(O)n1 257205455 AZDGSRURUGOZRJ-SFHVURJKSA-N 420.473 2.475 0 40 HEAB O=C(c1ccsc1)N1CCN(C2=NO[C@H]3CCN(Cc4ccco4)C[C@@H]23)CC1 306126656 FBEQLFAISQOJGI-MSOLQXFVSA-N 400.504 2.333 0 40 HEAB O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)Nc1ccccc1Br 408623221 RGLYBZNQDUUNEX-NRULLWLTSA-N 401.260 2.441 0 40 HEAB CCCN1C(=O)N/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)C1=O 409255729 ZMNOKWNJGFLZBN-VZUCSPMQSA-N 413.224 2.224 0 40 HEAB CCc1nnc2ccc(N3C[C@@H]4CN(C(=O)[C@H](C)Oc5ccccc5)C[C@H]4C3)nn12 1888921658 NXOPQUSIWHLZDX-GVDBMIGSSA-N 406.490 2.049 0 40 HEAB CCn1c(C)nc2cc(C(=O)N(C)C[C@]3(O)CCCN(c4cnccn4)C3)ccc21 2037880196 OVTYHVNCKOLNHY-JOCHJYFZSA-N 408.506 2.258 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CC[C@@H]3C[C@]32C(=O)N2CCC(C)CC2)c1 2056226157 LYYFQRXHIVYCNX-FOIQADDNSA-N 408.520 2.115 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 3317721 OZGRIFXWMXZPGA-HZPDHXFCSA-N 410.536 2.378 0 40 HEAB CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)N3C[C@H](C)O[C@@H](C)C3)cc2C1=O 3471749 MIWCQUVPZAHHGJ-GJZGRUSLSA-N 416.474 2.121 0 40 HEAB COc1ccc2[nH]c(C(=O)O)c(CCN3C(=O)c4ccc(C(=O)O)cc4C3=O)c2c1 4042301 CMMVIIKDPMLLKW-UHFFFAOYSA-N 408.366 2.412 0 40 HEAB biogenic O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2oc3ccccc3c21)NC[C@H]1CCCO1 4359001 NKLKXSRCUAEUOJ-MRXNPFEDSA-N 419.437 2.194 0 40 HEAB O=C(Cn1cc(C(F)(F)F)ccc1=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 5324948 GAPJJLRIASALAC-OAHLLOKOSA-N 414.405 2.087 0 40 HEAB CN(C)C1(CNC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)CCCCC1 6589397 IXVPYPYHPUSIGH-UHFFFAOYSA-N 422.576 2.292 0 40 HEAB CCOC(=O)C1=C(COC(=O)Cc2cccc(C(F)(F)F)c2)NC(=O)N[C@@H]1C 6944455 KZBLSNZHNVDMTB-SNVBAGLBSA-N 400.353 2.310 0 40 HEAB CCOc1cc2c(cc1OCC)CN(C(=O)CN1C(=O)NC3(CCCC3)C1=O)CC2 8325424 DNTLIKYTOUKXBO-UHFFFAOYSA-N 415.490 2.233 0 40 HEAB O=C(CC[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)Nc1ccc2c(c1)OCCO2 9053105 IDHRACZAOIICCA-KRWDZBQOSA-N 409.442 2.340 0 40 HEAB COCCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 9699494 SZUUYBFDNRZLKR-LJQANCHMSA-N 404.488 2.104 0 40 HEAB Cc1cc(C(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)c(C)n1C 10109483 FLFSZEAVTNRMNN-KRWDZBQOSA-N 422.478 2.360 0 40 HEAB CCn1nc(CC(=O)N[C@@H](C)Cn2c(=O)oc3ccccc32)c2ccccc2c1=O 12142039 UZMKRYGZTCCHQQ-AWEZNQCLSA-N 406.442 2.072 0 40 HEAB COc1cc(COC(=O)c2ccc(OC)c(S(N)(=O)=O)c2)ccc1OC(F)F 12971642 YEHLJMSLESFQGS-UHFFFAOYSA-N 417.386 2.310 0 40 HEAB Cc1ccc2nc(COC(=O)CCN3C(=O)[C@@H](C)Oc4ccccc43)cc(=O)n2c1 16192300 LLWYKQLBYLYFKV-OAHLLOKOSA-N 407.426 2.250 0 40 HEAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@@H]3CCOc4ccccc43)C2=O)cc1 19313573 IMSSZGZZXJSDTJ-VGOFRKELSA-N 409.442 2.102 0 40 HEAB COc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCOCC3)c(=O)[nH]c2c1 19563817 NBYFIEXJUVLGIK-HXUWFJFHSA-N 424.505 2.450 0 40 HEAB COCCNC(=O)c1sc2ncccc2c1[C@@H]1CCN(C(=O)c2cnn(C)c2)C1 19704088 GBEYCPDBGDTHOQ-CYBMUJFWSA-N 413.503 2.036 0 40 HEAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccncc2)N1CCCN1CCOCC1 20437250 RATILZWWCFWZCC-FQEVSTJZSA-N 405.454 2.456 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCCC4)nc(N)c32)cc1 20674015 DTDYLPUNBWPFCQ-HNNXBMFYSA-N 423.477 2.072 0 40 HEAB Cc1ccc(C)c(OC[C@@H](O)CN2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)c1 22912879 PKLWQKPETPHPAW-IBGZPJMESA-N 422.529 2.097 0 40 HEAB O=C(COc1ccc2ccccc2c1Br)OCC(=O)N1CCNC1=O 24913484 UJZLPYDSMZSVRX-UHFFFAOYSA-N 407.220 2.076 0 40 HEAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN(c2ncccn2)CC1 26537783 DGYLGKQDNOPQDQ-KRWDZBQOSA-N 401.898 2.233 0 40 HEAB COc1ccc(/C=c2\sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc1OC 27021041 CXDZZPHLJPFXHC-RMFUMNGISA-N 423.450 2.228 0 40 HEAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)NC[C@H]1COc2ccccc2O1 31038116 NRIRWAOIZZGUJB-DLBZAZTESA-N 400.500 2.494 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)no3)CC2)cc1 32826107 VRBGLRCHKCGZEI-UHFFFAOYSA-N 400.460 2.256 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@H](C(N)=O)c2ccccc2)ccc1F 32869135 HUUHUHCIPGPIFK-KRWDZBQOSA-N 408.451 2.240 0 40 HEAB COc1ccc(CC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1F 34797439 QCYVMBBZNWOUNW-UHFFFAOYSA-N 403.429 2.299 0 40 HEAB CC(C)[C@@H](C)NC(=O)CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 34878615 LRZYYLVGGLHTGR-CYBMUJFWSA-N 422.378 2.460 0 40 HEAB Cn1cc([C@H](C(=O)O)N2CCN(Cc3ccccn3)CC2)c2cc(C(=O)O)ccc21 36359377 CABFWLVJSFKPGD-HXUWFJFHSA-N 408.458 2.215 0 40 HEAB COC(=O)C[C@@H](NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1cccs1 36393846 LAZZECYTMCOJHC-OAHLLOKOSA-N 422.528 2.495 0 40 HEAB O=C(Nc1cccc(Cn2cccnc2=O)c1)c1ccc(CN2C(=O)CCC2=O)cc1 40146462 RGURGYQIWPREHQ-UHFFFAOYSA-N 416.437 2.193 0 40 HEAB COc1cc(C(=O)NCCCS(N)(=O)=O)ccc1OCc1ccc(Cl)cc1 40157602 NVIYUQVINSBJSM-UHFFFAOYSA-N 412.895 2.336 0 40 HEAB CCOC(=O)c1cccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c1 44911553 IHUSWMCYAHJJMC-GOSISDBHSA-N 418.471 2.419 0 40 HEAB Cc1ccc2nc(C)cc(C(=O)NCCS(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2c1 48234664 KFBDXTWLEQPJPP-HOTGVXAUSA-N 405.520 2.020 0 40 HEAB O=C(CN1C(=O)CCC1=O)N1CCC(Oc2nc3c(Cl)cccc3s2)CC1 49432826 HZYSCUJNSATZLU-UHFFFAOYSA-N 407.879 2.469 0 40 HEAB CN(C)[C@H](CNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)c1ccccc1Cl 56111213 BJCVOHZBFLSVMO-MRXNPFEDSA-N 409.895 2.366 0 40 HEAB Cc1cc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)no1 57426500 QVLCXYIMUYVUQV-UHFFFAOYSA-N 414.418 2.347 0 40 HEAB Cc1cc(S(=O)(=O)N2CCN(C(=O)CCc3c(C)nn(C)c3C)CC2)c(C)s1 58440757 IEMKHTYHUSWHQB-UHFFFAOYSA-N 424.592 2.181 0 40 HEAB Cc1ccc([C@@H](CNC(=O)C2CCN(C(=O)N3CCCC3)CC2)N2CCOCC2)o1 58953321 WFGVYHNCXNJFBY-LJQANCHMSA-N 418.538 2.005 0 40 HEAB CCN(CC)C(=O)CN(C)C(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1OC 69437212 NNBARNUNPCWKHK-INIZCTEOSA-N 409.914 2.280 0 40 HEAB COCCN1C(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccccc2C(=O)O)Oc2ccccc21 96111747 LQASHRIRTUNOIH-KSSFIOAISA-N 410.426 2.040 0 40 HEAB biogenic,in-vitro CN1C(=O)CO[C@H](C(=O)Nc2ccc(N3CCOCC3)cc2)[C@H]1c1ccc(F)cc1 96181659 MCVIGZXNOSIMJD-RTWAWAEBSA-N 413.449 2.199 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@@H]21)Nc1cccc(F)c1 101169251 VPPKTOPJFKURNR-JKSUJKDBSA-N 403.320 2.036 0 40 HEAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OC)c1O 210838809 NVFKYRXHRQBYIO-OVCLIPMQSA-N 411.414 2.249 0 40 HEAB COc1ccccc1OCCNC(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223701805 KUPKWOOMDDQJQO-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB CC(=O)N1CCc2cc(S(=O)(=O)NCc3nc(-c4ccc(C)cc4)no3)ccc21 223913455 JAQFZRAKGZEVTR-UHFFFAOYSA-N 412.471 2.433 0 40 HEAB Cn1c(/C=C2/SCCN2C(=O)C2CCN(S(C)(=O)=O)CC2)nc2ccccc21 225235452 LMTVCPSDXCXJFV-QGOAFFKASA-N 420.560 2.119 0 40 HEAB CC(=O)N1CCN(C(=O)[C@@H](C)Oc2nn(-c3ccccc3)cc2Br)CC1 227153153 PIMPQUPFRORILT-CYBMUJFWSA-N 421.295 2.093 0 40 HEAB COc1cc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)nc(OC)n1 247885471 RLOZDLYZGJLKAB-RPLLJCPNSA-N 420.425 2.058 0 40 HEAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1 408700681 KDSNVITXXVYQKK-UHFFFAOYSA-N 410.536 2.078 0 40 HEAB O[C@H]1[C@H](NCc2cc(-c3ccccc3)no2)[C@H]2CO[C@H](O2)[C@@H]1n1cc(Cl)cn1 952844817 LJUXIKTWJVWPHQ-IEWDOMPSSA-N 402.838 2.007 0 40 HEAB biogenic,in-vitro CCCCc1oc2ccccc2c1CN(C)S(=O)(=O)c1cn(C)c(=O)nc1O 1184828122 FTYREOVHKZLEHG-UHFFFAOYSA-N 405.476 2.395 0 40 HEAB Cn1ncc2c(N3CCC[C@@H](COc4ncc(Br)cn4)C3)ncnc21 1775996272 NLMFNPWPVHPQHG-LLVKDONJSA-N 404.272 2.211 0 40 HEAB CCN1CCN(C(=O)CNC(C)=O)[C@@H](Cc2ccccc2-c2ccc(F)cc2)C1=O 1848351807 JPVNBUGBJICZQJ-NRFANRHFSA-N 411.477 2.231 0 40 HEAB CCn1cnc2c(N3C[C@H]4CN(C(=O)c5cccc(N(C)C)c5)C[C@@H]4C3)ncnc21 1888918254 NAPLAZGFOVZFKG-IRXDYDNUSA-N 405.506 2.121 0 40 HEAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(Br)c(OCC)c2)CC1 644666 PJPQOPNDQIKATH-UHFFFAOYSA-N 421.313 2.311 0 40 HEAB COc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCCCC3)c(=O)[nH]c2c1 890403 UFKUAEGGHIZSEJ-PXNSSMCTSA-N 424.505 2.278 0 40 HEAB COC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O 1330622 PFJXVACTSSKGKJ-UHFFFAOYSA-N 403.398 2.008 0 40 HEAB O=C(CN1C(=O)COc2ccccc21)N(Cc1ccc2c(c1)OCO2)C[C@H]1CCCO1 1361675 IPQLIOJSLPMIKU-QGZVFWFLSA-N 424.453 2.349 0 40 HEAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCc1nc2ccccc2s1 3380524 UZXSIVIJTDVULW-NSHDSACASA-N 401.469 2.467 0 40 HEAB CCN1CCN(c2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nn2)CC1 4583386 MGJVYYSMDFAFLA-UHFFFAOYSA-N 414.941 2.234 0 40 HEAB COc1ccc([C@@H]2N(C(=O)N(C)C)CCN2S(=O)(=O)c2ccc(OC)cc2)cc1 4999066 SNLQYBGCYWKCSK-LJQANCHMSA-N 419.503 2.391 0 40 HEAB O=C(OC[C@@H]1OCO[C@@H]1[C@H]1OCO[C@H]1COC(=O)c1ccccc1)c1ccccc1 5028409 JNYZXFPYTPXNQZ-MUGJNUQGSA-N 414.410 2.183 0 40 HEAB biogenic COc1ccccc1C(=O)NC(=O)COC(=O)c1cc(Cl)c(OC)c(OC)c1 5429759 FECLRBCGGOLTDS-UHFFFAOYSA-N 407.806 2.479 0 40 HEAB O=C(Cn1ccn(Cc2ccccc2)c(=O)c1=O)Nc1ccc(Br)cc1 6840144 LNMJFSZADIVISY-UHFFFAOYSA-N 414.259 2.460 0 40 HEAB Cc1noc(C)c1CCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 7541060 RFCPWAIBSVFXCH-XNTDXEJSSA-N 403.504 2.369 0 40 HEAB COC(=O)COc1ccc(S(=O)(=O)NCCc2ccc(OC)cc2)cc1Cl 8117184 QVFJZVFBMGLDGZ-UHFFFAOYSA-N 413.879 2.421 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)NCc2ccco2)ccc1C 8273290 YIVDSHGKQMCMMW-HNNXBMFYSA-N 422.503 2.480 0 40 HEAB CC(C)[C@@H](NC(=O)COc1ccccc1)C(=O)N1CCN(C(=O)c2ccccc2)CC1 8404123 RUCXNMIYLYYPLD-JOCHJYFZSA-N 423.513 2.191 0 40 HEAB CN(C)c1ccc(Cc2nn3c(=O)/c(=C/c4ccc(Cl)cc4)sc3nc2=O)cc1 9061339 FEAIGBXSMPZBNE-PDGQHHTCSA-N 424.913 2.369 0 40 HEAB COc1cc(NC(=O)NCc2nnnn2-c2cccc(F)c2)cc(OC)c1OC 9615911 QKWQUWYJQXHCRU-UHFFFAOYSA-N 402.386 2.149 0 40 HEAB Cc1cccc(NC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 9882410 UQCKNGVXHBXDOF-UHFFFAOYSA-N 417.487 2.305 0 40 HEAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCCCC(=O)c1ccc(F)cc1 9996167 SMTOCEVUKDYSRA-ZDUSSCGKSA-N 418.446 2.459 0 40 HEAB NC(=O)CN1CCC(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)CC1 10922490 XJZIJRGAUXMDJH-UHFFFAOYSA-N 403.486 2.219 0 40 HEAB Cc1nn(CC(=O)Nc2ccc3c(c2)OCO3)c(=O)c2c1cnn2-c1ccc(F)cc1 12228307 NTIWOQDEFSOBNN-UHFFFAOYSA-N 421.388 2.397 0 40 HEAB COc1ccc(CN2CCN(C(=O)c3ccc(CS(C)(=O)=O)cc3)CC2)cc1F 12855763 PWNOCOGKOXFHBF-UHFFFAOYSA-N 420.506 2.337 0 40 HEAB Cc1n[nH]c(=O)c2c(NC(=O)COC(=O)C3C[C@@H]4CCC[C@H](C3)C4=O)oc(C)c12 13109921 FEQDJPBKTIOMLW-FUNVUKJBSA-N 401.419 2.010 0 40 HEAB C[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16022240 VFEXCJGQOMAQCM-SUAZZXKWSA-N 409.873 2.323 0 40 HEAB O=C(Cn1cccnc1=O)NCCn1nc(-c2ccc(F)cc2)cc1-c1cccnc1 19340530 PTPGCWCQGNBFEZ-UHFFFAOYSA-N 418.432 2.124 0 40 HEAB O=C(c1cccs1)N1CCc2nc([C@H]3CCCN3C3CCOCC3)[nH]c(=O)c2C1 19342830 FDLWTHFDXGATGG-QGZVFWFLSA-N 414.531 2.346 0 40 HEAB O=C([C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccnc(N2CCCC2)n1)N1CCOCC1 19372454 FNIQQVGYQDAQFA-SFTDATJTSA-N 421.545 2.151 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)NCc3ccc(CN4CCOCC4)cc3)CC2=O)cc1 19556358 UMGLLNILLYLWPC-FQEVSTJZSA-N 423.513 2.197 0 40 HEAB CN1C(=O)NC2(CCN(C(=O)CCCc3nc4cc(Cl)ccc4n3C)CC2)C1=O 19714229 DXOMCBKZWAVMTJ-UHFFFAOYSA-N 417.897 2.092 0 40 HEAB CCn1ncc(Br)c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19840577 XSZMMRJEPMZCHH-UHFFFAOYSA-N 421.295 2.352 0 40 HEAB CCN(c1ccc(OCC(=O)N[C@H](C)COC)cc1)S(=O)(=O)c1ccccc1 19937949 WSDFDNWPVQQEHK-MRXNPFEDSA-N 406.504 2.432 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(F)cc2)cc1Cl 20016208 SGQYFUDOUALRFB-LLVKDONJSA-N 400.859 2.471 0 40 HEAB COc1ccc(S(=O)(=O)NCCCN2C[C@@H](C)C[C@@H](C)C2)cc1N1CCCC1=O 20495057 CIRHWBXOOKCECU-CALCHBBNSA-N 423.579 2.468 0 40 HEAB O=C(OCc1nnsc1Cl)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 21602000 YTLXXUSYTYGOME-ZDUSSCGKSA-N 401.897 2.478 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)n(C)c1 26079798 LOJBXNBLTHNAQL-GFCCVEGCSA-N 403.460 2.151 0 40 HEAB O=C(N[C@H](c1ccccc1)C1CCCCC1)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 32380128 JQGISVGREPKGGN-QKNQBKEWSA-N 418.559 2.460 0 40 HEAB CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)nc1C 32608308 ZYBZPDZXBLLYLB-UHFFFAOYSA-N 409.489 2.321 0 40 HEAB O=C(c1cc(-c2ccc3c(c2)OCCO3)on1)N1CCN(Cc2ccncc2)CC1 32624231 LPKXAXAZEREPQL-UHFFFAOYSA-N 406.442 2.466 0 40 HEAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)CC[C@@H]1NC(=O)NC1=O 32716891 WKSFDRKBYMFHOT-KRWDZBQOSA-N 417.897 2.148 0 40 HEAB O=C(Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O)NCc1ccccc1 35506017 BHCHJUAEHIXSGP-UHFFFAOYSA-N 402.410 2.208 0 40 HEAB COC(=O)[C@H](Cc1ccccc1)NC(=O)CSCc1nc2ccccc2c(=O)[nH]1 35686412 NPJSXTLRUGXVNO-KRWDZBQOSA-N 411.483 2.057 0 40 HEAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)[C@H]2CC(=O)Nc3ccccc32)cc1 39538406 SMVGYDNSODFROD-SFHVURJKSA-N 415.515 2.257 0 40 HEAB O=C(CSc1nnc2c(=O)n(Cc3ccc(F)cc3)ccn12)NC1CCCC1 48987618 SXMTVRPCXXZYMW-UHFFFAOYSA-N 401.467 2.229 0 40 HEAB O=C(Cn1cccc(S(=O)(=O)N2CCCCCC2)c1=O)Nc1ccccc1F 49409249 GOVGTPOOZCIPAD-UHFFFAOYSA-N 407.467 2.191 0 40 HEAB O=C(NCCN1CCN(c2ccccc2F)CC1)C(=O)NCc1ccc(Cl)cc1 56997968 FNGHDFUPTFEXKE-UHFFFAOYSA-N 418.900 2.034 0 40 HEAB CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(-c3ccc(F)cc3)nc(C)cc2=O)C1 57522263 UWGDMERZEBGBPK-MRXNPFEDSA-N 401.438 2.160 0 40 HEAB CCCn1c(N)c(C(=O)CN2CCC[C@H]2c2nc3ccccc3s2)c(=O)[nH]c1=O 58167050 GSFKPSQUIJKCIX-ZDUSSCGKSA-N 413.503 2.158 0 40 HEAB CCn1c(=O)[nH]c2cc(C(=O)NCC(C)(C)N3C[C@H](C)C[C@@H](C)C3)ccc2c1=O 58218616 ALHFPDLDAJYMNW-HUUCEWRRSA-N 400.523 2.196 0 40 HEAB COc1ccccc1-n1ccn(CC(=O)Nc2cc(F)ccc2Cl)c(=O)c1=O 67256488 FHPQGHAXEFXJDG-UHFFFAOYSA-N 403.797 2.439 0 40 HEAB CCOC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)N[C@](C)(COC)C(F)(F)F)C1 72303365 OFUFYDCKZQZHFV-RHSMWYFYSA-N 401.385 2.268 0 40 HEAB COC(=O)[C@H]1C=CCN1C(=O)[C@H]1C[C@@H]2CC[C@@]1(C)C[C@@]21NC(=O)c2ccccc2O1 72339134 QVIPMWWLZHLPJR-LWUZCHFKSA-N 410.470 2.271 0 40 HEAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3 80358294 MNAKFCNKPQAOPH-CQSZACIVSA-N 411.483 2.227 0 40 HEAB COc1ccc(CNC(=O)[C@H]2CCCN2C2CCN(CC(F)(F)F)CC2)cn1 89466115 NEGIIHLNYBTZBL-MRXNPFEDSA-N 400.445 2.198 0 40 HEAB CC(C)NC(=O)CN(C)C1CCN(C(=O)c2cccc(NC(=O)[C@@H]3C[C@H]3C)c2)CC1 95432325 WAXKNGLMEBKUAP-OXQOHEQNSA-N 414.550 2.342 0 40 HEAB COc1ccccc1CNC(=O)c1cc(-c2cnc(N3CCOCC3)nc2)cn1C 96037568 QFUBATDIQFHFLW-UHFFFAOYSA-N 407.474 2.257 0 40 HEAB COc1ccc(CN2C(=O)N[C@@H](CCC(=O)Nc3nc(C)cs3)C2=O)cc1OC 96231140 HSQMNYYDVJKIBN-ZDUSSCGKSA-N 418.475 2.308 0 40 HEAB COc1ccc([C@@H](NC(=O)Cc2c(C)[nH]c3nnc(C)n3c2=O)c2ccccc2)cc1 100771598 IWOVCKYKOSWNMF-NRFANRHFSA-N 417.469 2.491 0 40 HEAB Cc1nc(NS(=O)(=O)c2cc3oc(=O)[nH]c3cc2Cl)sc1C(=O)N(C)C 223331849 OTNRIKBFNSVIKD-UHFFFAOYSA-N 416.868 2.042 0 40 HEAB CCN(Cc1ccc(C(=O)NCCN(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 224457896 BTELKSAUSYNIQW-UHFFFAOYSA-N 403.548 2.497 0 40 HEAB CC(=O)Oc1ccc(N2C(=O)C[C@H](SC(=S)N3C[C@H](C)O[C@@H](C)C3)C2=O)cc1 227003429 KFBDPSHKIXOSJB-MKBNYLNASA-N 422.528 2.371 0 40 HEAB CC1CCN(CC(=O)N2CCC3(CC2)C[C@@H](O)[C@H](c2ccccc2)N(C)C3=O)CC1 257201298 AHBODUBVTDACLX-IRLDBZIGSA-N 413.562 2.291 0 40 HEAB Cc1nc2c(c(Nc3ccccn3)n1)CCN(S(=O)(=O)N1CCCCC1)CC2 257319112 VQVARTUHXLOHIU-UHFFFAOYSA-N 402.524 2.055 0 40 HEAB O=C(CNS(=O)(=O)c1ccc(Cl)s1)N1CCO[C@@H](C2CCCCC2)C1 542696818 CEQBFNGLUGFBED-CYBMUJFWSA-N 406.957 2.488 0 40 HEAB Cc1cc(C)nc(Nc2nccnc2[C@H]2CCCN(C(=O)/C=C/c3cnc[nH]3)C2)n1 585290502 BSSAINMJZBAAQX-JFDDCEBESA-N 404.478 2.770 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@@H](O)c2ccc(-c3cccs3)o2)cc1C(N)=O 1775966804 ARXIROQFRZMIBP-CYBMUJFWSA-N 422.484 2.128 0 40 HEAB COC(=O)c1cc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1 862262 DBMKPEWOSZZTBL-UHFFFAOYSA-N 406.416 2.079 0 40 HEAB CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 1718406 MULICLCRGFYQJF-RXNWVURXSA-N 406.519 2.432 0 40 HEAB CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)CC1 2334130 PHZLKFWOUGCJAR-UHFFFAOYSA-N 401.898 2.372 0 40 HEAB biogenic CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)C)c1 3488458 PKCHBRBQWYJPIT-UHFFFAOYSA-N 404.488 2.189 0 40 HEAB Cc1cccc(Oc2ccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)c1 4939035 VLCCITQBUSZXQF-UHFFFAOYSA-N 419.441 2.173 0 40 HEAB Cc1cc(C)cc(N2CN=c3s/c(=C4\C(=O)N(C)c5ccc(C)cc54)c(=O)n3C2)c1 5055160 HJPFLRRDZYPJIY-VXPUYCOJSA-N 418.522 2.065 0 40 HEAB Cc1ccccc1NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1 5689084 ZXMAXIMCMKYGQR-UHFFFAOYSA-N 407.517 2.142 0 40 HEAB O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)N1CCC(Cc2ccccc2)CC1 5871294 ASYZRZAHKUQPBS-UHFFFAOYSA-N 419.481 2.459 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCc1ccc(F)cc1 6305411 VCNDZGSDKJDTCG-UHFFFAOYSA-N 406.479 2.128 0 40 HEAB CC(C)[C@@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc2c(c1)OCCCO2 7764247 VRYDISQYVKADHR-OAQYLSRUSA-N 408.458 2.466 0 40 HEAB Cn1c(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)nnc1C1CC1 8850021 WJWPBLKPXZUWHI-MRXNPFEDSA-N 420.560 2.001 0 40 HEAB CC(C)c1ccc(/C=C2\SC(=O)N(CC(=O)N[C@H]3CCS(=O)(=O)C3)C2=O)cc1 9348352 TWZWDEXADVFOTP-HVVQPJKBSA-N 422.528 2.150 0 40 HEAB Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccccc3Cl)nnc1n2Cc1ccccc1 10964798 YJWLWWIXJJZTKU-UHFFFAOYSA-N 406.833 2.440 0 40 HEAB CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)CCn1cccn1 12182528 JZCBYKLJGSXFKW-OAHLLOKOSA-N 401.417 2.370 0 40 HEAB CC(C)c1cc(C(=O)N2CCC([C@@H]3Nc4ccccc4S(=O)(=O)N3)CC2)[nH]n1 12220341 JOPVVCBDGBLNEB-GOSISDBHSA-N 403.508 2.115 0 40 HEAB Cn1c(CNC(=O)c2ccccc2SC[C@]2(C)NC(=O)NC2=O)nc2ccccc21 12628414 PCXIAVFKYWGWIT-NRFANRHFSA-N 423.498 2.194 0 40 HEAB C[C@H]1CN(Cc2csc(NC(=O)Cc3n[nH]c(=O)c4ccccc34)n2)C[C@@H](C)O1 12727269 VADIMNNHABICBT-BETUJISGSA-N 413.503 2.170 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 12832134 TTXUNIPKJYGGSI-SFHVURJKSA-N 414.487 2.347 0 40 HEAB Cc1ccc(CN(C)[C@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)c1 15023889 CULQEVCYTRWTCE-QGZVFWFLSA-N 403.548 2.130 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)NCC3CCCCC3)CC2)s1 15097831 VPHNOUOHGFGOIZ-MRXNPFEDSA-N 413.609 2.448 0 40 HEAB O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)NCCc1c[nH]c2ccccc12 17296316 HLBMBHJCCGVDOW-UHFFFAOYSA-N 407.442 2.473 0 40 HEAB CC(C)C(=O)N1CCC(c2nc([C@H]3CCCN(C(=O)[C@@H]4C[C@@H]4C)C3)cc(=O)[nH]2)CC1 19463206 QBSCHBALMCVDRS-RYQLBKOJSA-N 414.550 2.494 0 40 HEAB CCCc1nccc(-c2c[nH]nc2C2CCN(C(=O)[C@@H](C)N3CCOCC3)CC2)n1 19525801 KWGSYXJDHOKWJR-MRXNPFEDSA-N 412.538 2.246 0 40 HEAB CC(=O)Nc1ccc(NC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1 22805458 BATCDZHKQXXJME-UHFFFAOYSA-N 408.502 2.336 0 40 HEAB C[C@@]12CCC(=O)N1[C@H](C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc1)CS2 23080218 PERGWUAPHQLKPX-QFBILLFUSA-N 423.560 2.254 0 40 HEAB NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2OC(F)(F)F)c2ccccc2O1 23394433 UWKDRLLXLKKOKT-CYBMUJFWSA-N 402.350 2.027 0 40 HEAB COc1ccc(NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c2cccc(C)c2)cc1 24372315 MJBKNMSKNHRRLI-SFHVURJKSA-N 404.488 2.175 0 40 HEAB O=C1c2ccccc2C(=O)N1CSc1nnc(NCCCN2CCOCC2)s1 25561287 QGHHPOITFVAKFW-UHFFFAOYSA-N 419.532 2.018 0 40 HEAB COC(=O)c1ccc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nc1 27638718 FMOIVEPYBKSZBB-UHFFFAOYSA-N 408.414 2.466 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1 28209560 WZLDIZIGADNEHY-GOSISDBHSA-N 415.471 2.272 0 40 HEAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2ccc(F)cc2)cc1C 28209875 FYUQCTZGRRBRCS-MRXNPFEDSA-N 406.435 2.461 0 40 HEAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CN1C(=O)COc2ccccc21)CC3 29158966 QMFXAVYGPCABPP-UHFFFAOYSA-N 419.437 2.265 0 40 HEAB COc1ccc(S(=O)(=O)NCCNC(=O)N(C)Cc2ccccc2Cl)cc1 32803126 HXRIJMXDLIZVLD-UHFFFAOYSA-N 411.911 2.469 0 40 HEAB COc1ccc([C@H]2CCCN2C(=O)Cn2nc(O)c3ccccc3c2=O)cc1OC 32895133 CKLNUUMHEXNOFR-QGZVFWFLSA-N 409.442 2.483 0 40 HEAB Cn1c(C(=O)O)c([C@H](C(=O)O)N2CCN(Cc3ccccn3)CC2)c2ccccc21 36360100 YONDSDIGTUWXJY-HXUWFJFHSA-N 408.458 2.215 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccnc(N(C)C)c1 40131919 PKFYZIWPFVFZNQ-UHFFFAOYSA-N 402.520 2.381 0 40 HEAB CCOc1ccccc1C(=O)NCC(=O)N[C@H](C)c1ccccc1NS(C)(=O)=O 40139436 SUUYIFVBNSDCPR-CQSZACIVSA-N 419.503 2.064 0 40 HEAB Cc1ccc(C)c(NC(=O)C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 42079040 ZUCBDCZLYGYGMH-UHFFFAOYSA-N 415.515 2.343 0 40 HEAB C[C@H]1C[C@H](C)CN(Cc2ccc(CNC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)C1 48309893 QNDZLZULGKAQFG-ROUUACIJSA-N 421.607 2.452 0 40 HEAB CC(C)(C)NC(=O)COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O 56949925 YOKMYOIFGQDVSD-UHFFFAOYSA-N 417.481 2.395 0 40 HEAB COc1ccccc1CN(C)C(=O)COC(=O)[C@@H](C)N1C(=O)c2ccc(C)cc2C1=O 57661548 YLVOJZFSRMWWMO-OAHLLOKOSA-N 424.453 2.190 0 40 HEAB CC(C)(C)OC(=O)NCC1CCN(C(=O)[C@H](Cc2ccccc2)n2cnnn2)CC1 60319918 GFHNSRUQBZHGFK-SFHVURJKSA-N 414.510 2.220 0 40 HEAB CCOC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)N[C@@](C)(COC)C(F)(F)F)C1 72303363 OFUFYDCKZQZHFV-PBHICJAKSA-N 401.385 2.268 0 40 HEAB CCn1ccc(C(=O)N2CC[C@H](c3c(C(=O)NCCO)sc4ccccc34)C2)n1 72352210 ZPWJRNXTGNZUDU-AWEZNQCLSA-N 412.515 2.470 0 40 HEAB COC(=O)c1nc(NC(=O)c2cc(Br)ccc2-n2cnnn2)sc1C 79480290 APLKUFVYFQSLGJ-UHFFFAOYSA-N 423.252 2.229 0 40 HEAB CC(C)CNC(=O)[C@@H]1Cn2ccnc2C2(CCN(C(=O)c3cccs3)CC2)O1 96036799 IFYDLEFLMSHMHU-HNNXBMFYSA-N 402.520 2.247 0 40 HEAB Cc1ccc(C(=O)O)cc1N1C(=O)C[C@@H](N2CCN(c3ccccc3F)CC2)C1=O 101274286 JYGVGOJTJADQFB-LJQANCHMSA-N 411.433 2.286 0 40 HEAB CCOc1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)N3C[C@@H](C)O[C@H](C)C3)CC2=O)cc1 103428343 QMPADFXRWZXNJH-QBPKDAKJSA-N 418.490 2.006 0 40 HEAB Cc1ccc(C)c(OCCNC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)c1 224046635 NOCLIWXKKHLNDC-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB COc1ccc(S(=O)(=O)NCCn2nc(-c3cnccn3)cc2C2CC2)cc1F 238851452 JJQMSWMZRYJILD-UHFFFAOYSA-N 417.466 2.344 0 40 HEAB O=C(NC[C@](O)(c1ccco1)c1cccs1)C(=O)Nc1ccc2c(c1)OCCO2 245170850 XJBDBDGBQHAEFC-FQEVSTJZSA-N 414.439 2.103 0 40 HEAB O=C(N[C@@H]1CCCN(c2ccccn2)C1)c1ccccc1OCCN1CCCC1=O 257318271 VNERHGPWCSYEDW-GOSISDBHSA-N 408.502 2.482 0 40 HEAB Cc1ccc(Cn2nc3n(c(=O)c2=O)C[C@H]2CN(Cc4ccc(C)s4)C[C@H]32)cc1 306125450 CRFJFHMVYDEZMU-MJGOQNOKSA-N 408.527 2.361 0 40 HEAB C[C@H](C(=O)OCC(=O)Nc1cccc(Cl)c1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408651529 BGGKAUWHUWNTCU-BTDZUBADSA-N 402.834 2.017 0 40 HEAB CCc1oc(C(=O)N2CCC[C@@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)cc1C 583621916 REVIDVJNPRJTMV-MRXNPFEDSA-N 414.506 2.146 0 40 HEAB O=C(Nc1ccc(C(=O)N2CCC[C@@]3(CCN3CC(=O)N3CCCC3)C2)cc1)C1CC1 585101749 DOEILXYRUNKCCP-XMMPIXPASA-N 424.545 2.338 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)[C@H]2CCCN(c3cc4c(nn3)CCC4)C2)n1 585150172 DYWZOGGJEYMXEZ-AWEZNQCLSA-N 415.519 2.383 0 40 HEAB CC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNC(=O)c4cccnc4O)OCC[C@@]31C2 2037844002 KPTBEWWKKXSOQV-UPKZKSNJSA-N 401.507 2.253 0 40 HEAB CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1OC 1306976 NERYGUCMQAESAQ-UYRXBGFRSA-N 421.478 2.057 0 40 HEAB CC(C)c1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)C(C)C)CC2)cc1 2131908 OQGAUEAFOSLNDR-JXFKEZNVSA-N 416.566 2.475 0 40 HEAB biogenic COC(=O)c1ccc(COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)o1 3478644 IAJQTUXFMSTEFY-UHFFFAOYSA-N 423.443 2.216 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCCC(C)C)cc1 4554130 XIBCGKKNEKQKII-SFHVURJKSA-N 423.579 2.207 0 40 HEAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)c1ccccc1 4555530 ZIKPDYMIDSSLLQ-HNNXBMFYSA-N 400.818 2.259 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)c2cccc(OC)c2)cc1 4569424 BRJRFQFDOHUUPW-MRXNPFEDSA-N 404.488 2.287 0 40 HEAB COC(=O)C1=C(CSc2nnc(C)s2)NC(=O)N[C@@H]1c1ccc(OC)cc1 5018342 BMAIJRGXLBGNBA-CQSZACIVSA-N 406.489 2.428 0 40 HEAB CC(=O)O[C@@H]1C[C@@]2(C)[C@H](C[C@@H](C)[C@]2(O)C(=O)CO)[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@H]12 5528260 OOZLNSVJBRRYGS-IIJAGKDGSA-N 416.514 2.374 0 40 HEAB O=C(NC[C@@H]1COc2ccccc2O1)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 6084617 KRWHAXWZARLQDS-AEFFLSMTSA-N 416.499 2.186 0 40 HEAB O=C(COc1ccc(-c2nnco2)cc1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 7433489 HLEXYWSQFFORBA-KRWDZBQOSA-N 413.455 2.336 0 40 HEAB O=C(CSc1nnnn1C1CC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 8232297 FEGDPSDZXYYBQR-UHFFFAOYSA-N 410.385 2.338 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCc1cccs1)n2C 8393814 VWPHYQGXWDUIKE-UHFFFAOYSA-N 406.533 2.134 0 40 HEAB NC(=O)c1c(NC(=O)CSc2nnnn2Cc2ccccc2)sc2c1CCC2 9908773 UTIJCPLVZXCYAW-UHFFFAOYSA-N 414.516 2.101 0 40 HEAB Cc1cc(C)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)n1 12231358 BPAOFCUGJBUAAT-UHFFFAOYSA-N 414.469 2.438 0 40 HEAB CC(=O)N1Cc2cc(C)ccc2O[C@]2(CCCN(C(=O)[C@H](C)Cn3cncn3)C2)C1 12365378 CNXWVELAKQUPBO-VGSWGCGISA-N 411.506 2.025 0 40 HEAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cnn1C 12914680 NKVSCMILWZPTJI-UHFFFAOYSA-N 417.318 2.182 0 40 HEAB O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1C[C@H](O)COc1ccc(Cl)cc1 12917038 HWUICWZTBIFGJT-VBKZILBWSA-N 402.834 2.310 0 40 HEAB C[C@H](C(=O)Nc1ccc(C(N)=O)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 13041425 XGMAPHYLUFPQCW-CYBMUJFWSA-N 421.423 2.349 0 40 HEAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)cc2)n1 13043423 XDOKJIOIPZURBB-MHGIMSBQSA-N 424.482 2.206 0 40 HEAB CCN(CC)C(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)NC)c1 13682413 KDLMDSIBCRVVAT-UHFFFAOYSA-N 419.503 2.338 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(F)ccc1F 15657888 ATYUNCIWQHOWOB-UHFFFAOYSA-N 412.414 2.247 0 40 HEAB COc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(OC)c2)cc1 17440319 BUPVAZKKBHVQSX-UHFFFAOYSA-N 422.441 2.292 0 40 HEAB Cc1csc2c([C@H]3CCCN(C(=O)CCCN4C(=O)CNC4=O)C3)nc(C)n12 19240404 YPWSQQJGDCXVRJ-AWEZNQCLSA-N 403.508 2.051 0 40 HEAB NC1=Nc2nc3cc4c(cc3n2[C@@H](c2cnn(-c3ccccc3)c2)N1)OCCCO4 19354151 LOUOYSDDELGZQJ-IBGZPJMESA-N 401.430 2.480 0 40 HEAB COCC(=O)N1CCO[C@@](Cc2ccccc2-c2cccnc2)(C(=O)NC(C)C)C1 19449691 KDGJHXHELSMIEI-HSZRJFAPSA-N 411.502 2.060 0 40 HEAB C[C@@H]1C[C@H]1C(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccncc1)C2 19463371 PQELZNRWMQQDON-LSBZLQRGSA-N 421.501 2.073 0 40 HEAB Cc1cnc(CCNC(=O)c2ccc(=O)n(CC(=O)NC3CCCCC3)c2)s1 19749288 XPYUYQZBQIVAQT-UHFFFAOYSA-N 402.520 2.035 0 40 HEAB COc1ccc(OC)c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 19928569 HCTFEDQYQVJYBJ-UHFFFAOYSA-N 413.474 2.189 0 40 HEAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(Cl)cc21 20456945 OBPWQIKWDIWHQH-MRXNPFEDSA-N 410.835 2.234 0 40 HEAB CC(C)COC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c1ccccc1Br 22865324 FVRXALOWQGZTMG-AWEZNQCLSA-N 420.325 2.181 0 40 HEAB O=C(Cn1nc(C(=O)N2CCOCC2)cc1-c1cccs1)Nc1nccs1 23142160 ZXSKWQUHCMFPPQ-UHFFFAOYSA-N 403.489 2.179 0 40 HEAB COc1ccc(-c2csc(NC(=O)CN3CCN(C(=O)C4CC4)CC3)n2)cc1 23805133 NUTUBGGDCWEBDH-UHFFFAOYSA-N 400.504 2.311 0 40 HEAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN2CCO[C@H](C)C2)cc1 24528092 PNIDFSXEGXIUKD-QGZVFWFLSA-N 411.502 2.327 0 40 HEAB CCN(Cc1ccc(OC)c(F)c1)S(=O)(=O)CCn1nnc(-c2ccccc2)n1 24705683 QXVUZGOALFCDLY-UHFFFAOYSA-N 419.482 2.340 0 40 HEAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC1CCN(Cc2ccccc2)CC1 27064265 KHXNOURMTYEOKU-ZJOUEHCJSA-N 416.591 2.493 0 40 HEAB biogenic COc1ccc([C@H](CNC(=O)c2cnc3cc(C)nn3c2C)N2CCOCC2)cc1 28843994 SNKFQWHLMOEKKB-FQEVSTJZSA-N 409.490 2.158 0 40 HEAB O=S(=O)(c1ccccc1F)N1CCN(Cc2cc(F)cc3c2OCOC3)CC1 30593347 GFDVLLSYGKVHPR-UHFFFAOYSA-N 410.442 2.338 0 40 HEAB Cc1cc(C)n(Cc2ccc(-c3noc(C(=O)NCCCN4CCOCC4)n3)cc2)n1 31811305 PJXBJBCPAKKVCG-UHFFFAOYSA-N 424.505 2.050 0 40 HEAB COc1ccc(CNC(=O)CN2CCN(C(=O)c3ccccc3Cl)CC2)cc1 32511509 HTXZDBHTUQMTDG-UHFFFAOYSA-N 401.894 2.423 0 40 HEAB NC(=O)c1cccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)c1 32900257 WKUHVKAHAJSOEZ-GFCCVEGCSA-N 413.908 2.292 0 40 HEAB CN(CC(=O)N1CCOCC1)C(=O)CN1CCc2sccc2[C@H]1c1cccs1 35362760 HNSFBXAOFPENJC-FQEVSTJZSA-N 419.572 2.074 0 40 HEAB Cc1cc(OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c2c3c(c(=O)oc2c1)CCCC3 40288316 BXLUSUCXQANSCW-AWEZNQCLSA-N 419.499 2.005 0 40 HEAB Cc1ccc2nc3c(cc(C(=O)N4CCN(C)CC4)n3Cc3ccccc3)c(=O)n2c1 56981644 GRNXUJDMSHHKSG-UHFFFAOYSA-N 415.497 2.394 0 40 HEAB CS(=O)(=O)Nc1cccc(NC(=O)C2CN(C(=O)c3c[nH]c4ccccc34)C2)c1 70812623 IHTPBBGGZFQCQK-UHFFFAOYSA-N 412.471 2.250 0 40 HEAB C[C@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)NCc1cccnc1 72402766 PBZUBALBDZDKBA-HNNXBMFYSA-N 401.898 2.272 0 40 HEAB O=C(Cc1cccs1)Nc1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)co1 77196551 BPRJGMAXOZYGNU-UHFFFAOYSA-N 414.443 2.109 0 40 HEAB CCOC(=O)C1=NN(c2cccc(OC)c2)[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12 100945013 WTZGRCIZQMWTLS-IEBWSBKVSA-N 423.425 2.001 0 40 HEAB CCOC(=O)[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1 195529594 FCJRLWIEYAIVAC-OLZOCXBDSA-N 416.927 2.442 0 40 HEAB COc1cccc(OCCNC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)c1 223635333 UWCIRCALDKWJMP-UHFFFAOYSA-N 412.895 2.310 0 40 HEAB CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)s1 224730304 SKUGFLFOVCLZQP-UHFFFAOYSA-N 408.556 2.287 0 40 HEAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)NCC(=O)O 256027867 HEGSFFMZCZTFBH-UHFFFAOYSA-N 402.428 2.367 0 40 HEAB O=S(=O)(c1ccccc1F)N1C[C@@H]2CCCN2C[C@H]1Cn1nnc2ccccc21 257248561 JEFGUQIDXKWKJY-HOTGVXAUSA-N 415.494 2.108 0 40 HEAB CN1CCN(CC2CC2)C[C@H]1c1nnc2ccc(C(=O)NCCc3ccccc3)cn12 306140659 UZVMQVVDRNKCFV-NRFANRHFSA-N 418.545 2.400 0 40 HEAB CCCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1 408554947 FFYLGPZUCRPXFH-UHFFFAOYSA-N 420.487 2.189 0 40 HEAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)c1O 409216483 LRYMGUQMDNEDIB-GRRFOWRYSA-N 406.460 2.122 0 40 HEAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCOC)cc2)cc1 409388119 CCRKAMOAJCQLKN-UHFFFAOYSA-N 408.476 2.028 0 40 HEAB CS(=O)(=O)C[C@H]1CCCN(C(=O)[C@H]2CC(=O)N(c3ccc(Cl)c(F)c3)C2)C1 583986046 JONZKMNWJBZRAZ-STQMWFEESA-N 416.902 2.115 0 40 HEAB CCc1nnc(Nc2cc([C@H]3CCCN3C(=O)/C=C/c3cnn(C)c3)nc(C)n2)s1 585292155 XGDBGVFHOQGEKS-KXPUMZMLSA-N 424.534 3.053 0 40 HEAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(c2nnc3ccc(C(C)(C)C)nn23)CC1 585581120 MEDGCICMLKHRSW-UHFFFAOYSA-N 417.539 2.330 0 40 HEAB CN(C)c1ccc(C(=O)N2CCC(Cn3nc(-n4cccn4)ccc3=O)CC2)cc1 1775968460 OACABQPTOJMTDX-UHFFFAOYSA-N 406.490 2.047 0 40 HEAB O[C@]1(CNCc2cccc(OCCN3CCCCC3)c2)CCN(c2ncccn2)C1 2037924079 SZSYIILIACARQV-QHCPKHFHSA-N 411.550 2.072 0 40 HEAB Cc1ccc(Cl)cc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O 810725 XYLQCHLQXUOKEL-UHFFFAOYSA-N 410.879 2.460 0 40 HEAB COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)C)cc1 1104522 VJPAQYBVXBKRGG-MDWZMJQESA-N 419.528 2.472 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CCO)cc1-c1nnc2c3ccccc3c(C)nn12 2493334 UEHFQSNVQBHZAR-UHFFFAOYSA-N 411.487 2.174 0 40 HEAB O=C(CN1CCCc2ccccc21)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 2625242 QRQZWLFJOLENFE-UHFFFAOYSA-N 415.515 2.099 0 40 HEAB COCCNC(=S)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@H]1CCCO1 4133176 NSYDJWWUSZVOMU-QGZVFWFLSA-N 405.520 2.039 0 40 HEAB CCN(C(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)[C@H]1CCS(=O)(=O)C1 4890202 FDIAZQVLFZIOBM-HNNXBMFYSA-N 418.515 2.239 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2ccco2)NC(=O)N[C@H]1c1ccc(OC)cc1 5080243 UEJXRNIHPJDVMV-KRWDZBQOSA-N 400.387 2.316 0 40 HEAB CCOC(=O)C1=C(CSc2nnc(-c3ccc(OC)cc3)o2)NC(=O)N[C@@H]1C 6589761 ZDVDQMAKOFVWSL-SNVBAGLBSA-N 404.448 2.356 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)N1CCn2c1nc1ccccc12)C(C)C)C(=O)O 6624040 CQDIFMNXDMRGBC-COXVUDFISA-N 415.494 2.206 0 40 HEAB biogenic CC(C)[C@H](NC(=O)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N12)C(=O)N1CCCCC1 6659749 LZAVWBFZXKMZCI-XGHQBKJUSA-N 401.532 2.410 0 40 HEAB Cc1cc(NC(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)no1 7067962 YXNCJBAJPWEWCY-UHFFFAOYSA-N 418.454 2.270 0 40 HEAB COC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 7657344 VJPGUUBCMRCYRN-UHFFFAOYSA-N 418.471 2.055 0 40 HEAB Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C)ccc3C)CC2=O)cc1 8038358 WZUFAZCKJNPKAR-SFHVURJKSA-N 423.469 2.287 0 40 HEAB COc1ccccc1-c1noc(CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)n1 8133968 JGHIMNRHLPIQLB-OAQYLSRUSA-N 406.398 2.475 0 40 HEAB COc1cc(NC(=O)CNc2cc(S(C)(=O)=O)ccc2C)cc(OC)c1OC 11037062 MCCUXIGIWUGDNK-UHFFFAOYSA-N 408.476 2.475 0 40 HEAB COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)c(=O)n2C 13364501 SIKBTHJPXPOJTM-UHFFFAOYSA-N 422.485 2.488 0 40 HEAB C[C@H]1CCC[C@H](C)N1C(=O)Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21 14136031 VCXVRPCCOHUKCJ-IRXDYDNUSA-N 411.502 2.472 0 40 HEAB COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(Cc5ccco5)C(=O)[C@@H]24)O3)c(OC)c1 15894256 NXAYTYPSBKIVNE-VGYLUTEMSA-N 410.426 2.218 0 40 HEAB biogenic COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCCCC2)cc1OC 16959999 TUTXHOWYODSILU-UHFFFAOYSA-N 415.490 2.499 0 40 HEAB O=C(N/C(=C/c1cccnc1)C(=O)N1CCOCC1)c1ccccc1Br 17354023 XUAVUXJGNMIINA-SFQUDFHCSA-N 416.275 2.474 0 40 HEAB O=C(CCc1nc(-c2ccccn2)no1)N1CCN(C(=O)c2ccccc2F)CC1 19347596 NZOIFFZJGRHIJA-UHFFFAOYSA-N 409.421 2.188 0 40 HEAB CNC(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CN(C(=O)c2ccccn2)CCO1 19591874 DTLJDWWXBMBQLY-DEOSSOPVSA-N 416.481 2.344 0 40 HEAB Cc1ccc([C@@H](CNC(=O)c2cc(-c3cn(C)nc3C)[nH]n2)N2CCOCC2)cc1 19718757 URPUAGWMMYDMGR-OAQYLSRUSA-N 408.506 2.230 0 40 HEAB CCOC(=O)c1c(C)oc2ncn(CC(=O)Nc3ccnn3C3CCCC3)c(=O)c12 31758317 SNFDQTJNKBXBMR-UHFFFAOYSA-N 413.434 2.425 0 40 HEAB COc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c(OC)c1 31808800 XVDZQBQEBSOCBL-ZDUSSCGKSA-N 405.418 2.338 0 40 HEAB Nc1ccc(I)cc1C(=O)OCC(=O)Nc1ccccc1O 32818805 DCRJHZJZNIOFSQ-UHFFFAOYSA-N 412.183 2.375 0 40 HEAB COc1cccc(N2CCN(S(=O)(=O)c3cc(NC(C)=O)ccc3OC)CC2)c1 33047764 NNWXJJUFYDPMAQ-UHFFFAOYSA-N 419.503 2.173 0 40 HEAB COC(=O)c1[nH]c2ccccc2c1NC(=O)[C@@H](C)N1CCN(C(=O)c2ccco2)CC1 35945886 CAJFIMGVOSYEQE-CQSZACIVSA-N 424.457 2.333 0 40 HEAB CS(=O)(=O)N1CCc2cc(C(=O)CN3CCN(c4ccccc4F)CC3)ccc21 36740438 LQMWKVUJFZPYKT-UHFFFAOYSA-N 417.506 2.153 0 40 HEAB COCc1nn2c(nnc3c(=O)n(CCc4cnc[nH]4)ccc32)c1-c1ccc(F)cc1 40392243 AMHMVMDACSFVPF-UHFFFAOYSA-N 419.420 2.358 0 40 HEAB COc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccc(C)c(F)c4)cnc32)c1 40478142 FYGAAJHGSSMQDN-UHFFFAOYSA-N 422.420 2.131 0 40 HEAB CSc1cccc(NC(=O)Cn2cccc(S(=O)(=O)N3CCCCC3)c2=O)c1 49409013 FJFOJYMPTJIXCI-UHFFFAOYSA-N 421.544 2.384 0 40 HEAB C[C@H](C(=O)Nc1ccc(NC(=O)CCS(=O)(=O)C2CCCC2)cc1)n1cncn1 49682664 MVFBDVDNUFDACU-CQSZACIVSA-N 419.507 2.164 0 40 HEAB O=C(c1ccc(S(=O)(=O)c2ccc(Br)cc2)nc1)N1CCOCC1 62006699 JWTBHHDEESBJRR-UHFFFAOYSA-N 411.277 2.149 0 40 HEAB CC(C)N1C(=O)CO[C@H](c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)[C@H]1CO 72321180 DVBIPYQSHTUCJI-TZIWHRDSSA-N 418.515 2.298 0 40 HEAB biogenic,in-vitro C[C@@H](NC(=O)[C@@H](C)N1CCC(OCCN2CCOCC2)CC1)c1ccc(F)cc1 78972791 FNXBHKZKWSKYRN-QZTJIDSGSA-N 407.530 2.205 0 40 HEAB COC(=O)c1ccc(NC(=O)[C@@H](C)NC(=O)N2CCN(Cc3ccccc3)CC2)cc1 80331560 RWGLZHALIFHASH-QGZVFWFLSA-N 424.501 2.328 0 40 HEAB C[C@H](C(=O)N1CCC(C(=O)NCCCN2CCCC2)CC1)n1cnc2ccccc21 83888529 BAPXQZCYOSQUOJ-GOSISDBHSA-N 411.550 2.438 0 40 HEAB CCN(C(=O)CSc1nnc2ccc(S(=O)(=O)N(C)C)cn12)c1ccccc1 95944723 MIWJKSRIMYOYQO-UHFFFAOYSA-N 419.532 2.125 0 40 HEAB CN(C)Cc1ccc(N2CCN(C(=O)Cc3ccc(-n4cccn4)cc3)CC2)nc1 95959741 ICCYYJAFXPBXKG-UHFFFAOYSA-N 404.518 2.220 0 40 HEAB CCN1CC[C@]2(CN(CCOC)CC23CCN(C(=O)c2ccc(C)o2)CC3)C1=O 96262786 JSHDAQNOXXWMSQ-QFIPXVFZSA-N 403.523 2.011 0 40 HEAB COc1ccccc1N1CCN(C(=O)[C@@H]2CC(=O)N(c3n[nH]c4ccccc34)C2)CC1 96344271 ZUOIGKYBAMCWGM-MRXNPFEDSA-N 419.485 2.273 0 40 HEAB Nc1nnc(SCc2cc(=O)n3nc(SCc4ccccc4)nc3[nH]2)s1 100071819 XRUQLTPIABXRDP-UHFFFAOYSA-N 403.518 2.436 0 40 HEAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)cc1 102326587 LQEVCBZLYFRIIU-RVEPMOMFSA-N 420.575 2.462 0 40 HEAB C[C@H](C(=O)Nc1cccc(Cl)c1N1CCOCC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 102681400 JUUMCUDGTPGNLO-ILXRZTDVSA-N 417.893 2.455 0 40 HEAB COC(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1 223789363 JPBZWWJNRJQOLV-UHFFFAOYSA-N 404.444 2.409 0 40 HEAB COc1ccccc1OCCNC(=O)[C@H](C)N(c1ccc(F)cc1)S(C)(=O)=O 224005817 SJDFMHLOFDFRJC-AWEZNQCLSA-N 410.467 2.184 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccccc2OC)cc1Cl 408556023 BWIKNYQHRMRUGQ-LBPRGKRZSA-N 412.895 2.340 0 40 HEAB C[C@H](Oc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)C(=O)NC1CCCCC1 408611788 RLTPDDIGFJOYAQ-MAUKXSAKSA-N 410.536 2.360 0 40 HEAB COc1ccc(CNC(=O)C2(Oc3ccc(Cl)cc3)CC2)cc1S(N)(=O)=O 582935537 CRXOZHAQQLVLFD-UHFFFAOYSA-N 410.879 2.224 0 40 HEAB Cc1cccc(C(=O)N2CCn3cc(C(=O)NCc4cnc(C)cn4)nc3[C@H]2C)c1 585096267 DNAWUCPRVVUYBR-MRXNPFEDSA-N 404.474 2.437 0 40 HEAB Cc1c(C(=O)N2CCC[C@@H]2c2cccc3c2OCCO3)cnn1-c1ccc(O)nn1 589581903 WJIGTRUHBSQFHX-MRXNPFEDSA-N 407.430 2.425 0 40 HEAB O=C(Cn1ccnc1)N1CCC[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643559886 GWDBDTRJWKBAIY-HSZRJFAPSA-N 410.518 2.414 0 40 HEAB CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cnc(Cl)c(Br)c2)C1 703798 LDNABTNCLMWBRM-VIFPVBQESA-N 411.705 2.461 0 40 HEAB COc1ccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)c(OC)c1 932404 OZRJBTMZLHPMTK-UHFFFAOYSA-N 415.431 2.139 0 40 HEAB CC(=O)Nc1ccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)cc1 932430 PHSSJZHGSMLISQ-UHFFFAOYSA-N 412.431 2.080 0 40 HEAB COc1ccc(CCN2C[C@H](C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1OC 3444992 ROWHHHGUMGAPCN-OAHLLOKOSA-N 412.442 2.462 0 40 HEAB O=C1CCCN1C(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12 3516395 LDIPYWRALVCELM-UHFFFAOYSA-N 419.466 2.275 0 40 HEAB COc1ccc(CCOC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 3545342 OHNRTZRUTVAMIY-UHFFFAOYSA-N 405.472 2.116 0 40 HEAB CC(C)N1CCc2c(sc(NC(=O)c3cccc(S(C)(=O)=O)c3)c2C(N)=O)C1 4517912 QLVJAQDUBIXUMT-UHFFFAOYSA-N 421.544 2.269 0 40 HEAB COc1ccc(CCNC(=O)[C@@H](C)NS(=O)(=O)c2cc(C)ccc2OC)cc1 4815420 UXWBKSLAVWGNCE-OAHLLOKOSA-N 406.504 2.038 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)N[C@@H](C)C(=O)NC3CCCCCC3)CC2=O)cc1 5321561 WYNIOGISSVKCKJ-HOTGVXAUSA-N 401.507 2.392 0 40 HEAB O=C(CSc1nnc2ccccn12)Nc1cccc(S(=O)(=O)N2CCCC2)c1 6115198 ONWPFZCATWUUMF-UHFFFAOYSA-N 417.516 2.245 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCn2ccc3ccccc32)CC1 7314338 RLNKYLKFOFZLMB-UHFFFAOYSA-N 416.503 2.169 0 40 HEAB C[C@H]1C[C@H](C)CN(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1 7788207 SHJCDYJTNZJFGC-HOTGVXAUSA-N 413.971 2.151 0 40 HEAB O=C(NCC(=O)N1CCN(c2ncccn2)CC1)c1sc2ccccc2c1Cl 8112794 WQHQMBGPTHTFNB-UHFFFAOYSA-N 415.906 2.423 0 40 HEAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccc(-c2ccc(F)cc2)s1 9591265 KYVKDRIWWZHEKT-OAHLLOKOSA-N 424.519 2.320 0 40 HEAB CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)O 9885220 HWIIJQRDJIENOP-MRXNPFEDSA-N 414.549 2.187 0 40 HEAB CCc1cccc(C)c1NS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1 11906353 YKOFXZPCDZAPKA-UHFFFAOYSA-N 408.501 2.425 0 40 HEAB C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2)C1=O 12005989 UYCDKPUSNSMNEN-LBPRGKRZSA-N 402.428 2.023 0 40 HEAB in-vitro Cc1ncc(-c2ccncc2)c(CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)n1 12088871 QWPXLNPTLPJVPR-UHFFFAOYSA-N 412.471 2.439 0 40 HEAB O=C1O[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc21 12776425 CHASSNQMTDSAAQ-GOSISDBHSA-N 400.456 2.191 0 40 HEAB COc1ccc(CN(C)C(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)cc1OC 12888104 BOKJUDZJPOMWQP-UHFFFAOYSA-N 401.394 2.318 0 40 HEAB CCOC(=O)CSc1n[nH]c(NS(=O)(=O)c2ccccc2C(F)(F)F)n1 13143102 BAMUJDLVRPUFHS-UHFFFAOYSA-N 410.399 2.280 0 40 HEAB CC(=O)Nc1cccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2c(C)noc2C)c1 14248080 LLHMYDOZLTZHRS-MRXNPFEDSA-N 406.464 2.042 0 40 HEAB O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)[C@@H]1CCC(=O)N1C(=O)[C@@H]1CCCN1 15108589 TYIUACDVEQXMMP-HOTGVXAUSA-N 413.474 2.326 0 40 HEAB COC(=O)C[C@H](NC(=O)Cc1c(C)nc2nc(SC)nn2c1C)c1ccccc1 15545154 WKKXXDRCWCQFSO-INIZCTEOSA-N 413.503 2.426 0 40 HEAB Cc1cc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)NCCc3c[nH]c5ccccc35)[C@H]4C2=O)no1 15894319 RAPAGQRQJCEFGK-UDSSINMLSA-N 418.453 2.110 0 40 HEAB biogenic C[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16022218 SXVOGORCJGPMFL-GESWCBNOSA-N 409.873 2.323 0 40 HEAB O=C(OCc1nnnn1-c1ccccc1)C1CCN(C(=O)c2ccc(F)cc2)CC1 17711846 GQWBYEWMRULXMP-UHFFFAOYSA-N 409.421 2.397 0 40 HEAB CC(C)CN1C[C@@H](C(=O)N2CCN([C@@H](c3ccccc3)c3nccn3C)CC2)CC1=O 19447104 KNNPJBRAHLNWAM-UNMCSNQZSA-N 423.561 2.158 0 40 HEAB CCN1C[C@H](C(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)CC2)CC1=O 19526866 QMDDRUQDUVEXMJ-OWCLPIDISA-N 409.481 2.289 0 40 HEAB O=C(NCCCNC(=O)[C@@H]1CCN(c2ncccc2C(F)(F)F)C1)c1ccccn1 19748063 XAIIAAPWETZRIC-CQSZACIVSA-N 421.423 2.258 0 40 HEAB CCc1ccccc1NC(=O)CN1CCN([C@H](C)C(=O)N2CCC(C)CC2)CC1 20812673 HHSRSROINMHPBW-LJQANCHMSA-N 400.567 2.452 0 40 HEAB Cc1nc(CC(=O)O[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cs1 21231777 AJXUWFOMKZEGKX-CYBMUJFWSA-N 414.487 2.362 0 40 HEAB CCOC(=O)C1CCN(C(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)CC1 22390203 HQESUHVMCIMJQG-UHFFFAOYSA-N 410.536 2.378 0 40 HEAB O=C(Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CCC2)c1ccccc1 27663106 HHMLSQWIBSSCRF-ZDUSSCGKSA-N 404.513 2.406 0 40 HEAB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)NCCOc1ccccc1 29224545 QTWZZFBHTXEVRP-LJQANCHMSA-N 402.516 2.499 0 40 HEAB COC(=O)/C=C/c1ccc(OCc2nnc3n(C)c(=O)c4ccccc4n23)c(OC)c1 29697987 VYCUIAAIJXGULU-PKNBQFBNSA-N 420.425 2.355 0 40 HEAB NS(=O)(=O)c1cc(C(=O)NCc2ccc(OCC(F)(F)F)cc2)ccc1F 31539409 WSGVEOCENALSRF-UHFFFAOYSA-N 406.357 2.344 0 40 HEAB CCOc1cc(CN(C)S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)ccc1OC(F)F 32825788 HOMLRAFHVJRMMI-STQMWFEESA-N 408.467 2.473 0 40 HEAB CSc1nc2nc(C)c(CC(=O)NCc3ccc(C(=O)N(C)C)cc3)c(C)n2n1 32906462 PORFRFAHNJVHBK-UHFFFAOYSA-N 412.519 2.024 0 40 HEAB CCN(C(=O)CCN1C(=O)S/C(=C/c2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1 33543867 TZMQMRDBFVKRMM-XYGUXCPDSA-N 422.528 2.149 0 40 HEAB O=C(Cc1noc(C(=O)NCCc2ccc(O)cc2)n1)Nc1ccc(F)cc1F 36353394 AZBILQFNFPHILA-UHFFFAOYSA-N 402.357 2.207 0 40 HEAB O=C(c1ccc(SC(F)(F)F)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 38437544 FFELCRRDTCJLJT-CYBMUJFWSA-N 408.467 2.243 0 40 HEAB CN(C(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O)[C@@H]1CCS(=O)(=O)C1 40016171 BGJCOYNXTUJUHT-CQSZACIVSA-N 423.560 2.265 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)NCCc1ccc2c(c1)OCO2 40098447 KGFVVGCFIUTXLP-UHFFFAOYSA-N 405.476 2.338 0 40 HEAB CC(=O)Nc1cccc(-n2cnnc2SCc2cc(=O)n3nc(C)sc3n2)c1 40119316 UZNRHKNQACOTHJ-UHFFFAOYSA-N 413.488 2.291 0 40 HEAB O=C(NCCCN1CCCCCC1=O)c1sccc1S(=O)(=O)N1CCCC1 41947418 QLRJQAXYNQUDOV-UHFFFAOYSA-N 413.565 2.055 0 40 HEAB O=S(=O)(N1CCCC1)N1CCN(Cc2cc(-c3ccc(Cl)cc3)no2)CC1 44897614 DUVXCMCUXQQLGM-UHFFFAOYSA-N 410.927 2.453 0 40 HEAB NC(=O)N[C@@H](CC(=O)NC1CCN(C(=O)c2ccccc2F)CC1)c1cccs1 46694518 YRKNMDNJPGUIAP-INIZCTEOSA-N 418.494 2.408 0 40 HEAB C[C@@H](NC(=O)C(=O)NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1 56997950 GIOUHOBZHDCVIJ-QGZVFWFLSA-N 414.937 2.456 0 40 HEAB CCCNC(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O 57503380 SNIIAAPCZIDTLU-UHFFFAOYSA-N 412.837 2.393 0 40 HEAB COc1ccccc1C[C@H](CNC(=O)[C@@H]1CCCN1C(=O)c1cccs1)C(=O)O 95464092 ONJZOCPWDUXEDY-CVEARBPZSA-N 416.499 2.421 0 40 HEAB CN(C)CCNC(=O)C[C@@H]1CC2(CCN(S(=O)(=O)C3CC3)CC2)c2ccccc21 96052915 TYQFOYQTPKDJHW-QGZVFWFLSA-N 419.591 2.068 0 40 HEAB C[C@H](O)CNC(=O)Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O 96116343 DEASGQIHHGBVEY-AWEZNQCLSA-N 402.454 2.071 0 40 HEAB biogenic CC(=O)N1CC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)[C@]2(CCN(C)C2=O)C1 96262606 ULNRGYFTCGDFJF-OAQYLSRUSA-N 403.910 2.273 0 40 HEAB COc1cc(CC(=O)N2[C@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cc(OC)c1OC 100128911 CCWMCMGRWSPSHL-HOTGVXAUSA-N 415.490 2.030 0 40 HEAB COC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 100564403 QAVKCTBJJVXIIA-RDJZCZTQSA-N 413.817 2.256 0 40 HEAB CCCCOc1ccc(C(=O)CSc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1 100698474 OTJFELWWAUGQEZ-UHFFFAOYSA-N 402.476 2.114 0 40 HEAB C[C@@H](OC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(=O)Nc1ccc(F)cc1Cl 102768492 JLHKZZPYKXCGSJ-RTXFEEFZSA-N 408.813 2.301 0 40 HEAB Cc1ccccc1CNc1ncc2c(=O)n(-c3ccc4c(c3)OCO4)c(=O)[nH]c2n1 102911657 LVQRAJUPKCALEO-UHFFFAOYSA-N 403.398 2.118 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCOc1cccc(C)c1 225123762 YQAGEGBYYOCQTR-UHFFFAOYSA-N 420.531 2.382 0 40 HEAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C(=O)NCC(C)C)c2)CC1 408590974 IFXUFVABPXRFJY-UHFFFAOYSA-N 410.536 2.345 0 40 HEAB Cc1nc(Nc2nncs2)cc([C@H]2CCN(C(=O)/C=C/c3c(C)nn(C)c3C)C2)n1 585291936 HGSCTWQZKHIVDU-NFAHFFEMSA-N 424.534 2.760 0 40 HEAB Cc1cc(C)c2[nH]c(CCC(=O)NC[C@@]3(O)CCCN(c4cc(C)ncn4)C3)nc2c1 2037880095 XWPKLWCEUWADSB-QHCPKHFHSA-N 422.533 2.358 0 40 HEAB Cc1nc2ccccn2c1CN1CCO[C@]2(CO[C@@H](C(=O)NCc3ccccc3)C2)C1 2056226353 PQJPJNMHKHLZEQ-QPPBQGQZSA-N 420.513 2.319 0 40 HEAB COC(=O)CN1C(=S)N(c2ccccc2)C(=O)[C@H]1CC(=O)Nc1ccc(F)cc1 868492 XLPNCZDUVWDMAN-MRXNPFEDSA-N 415.446 2.330 0 40 HEAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C)CC(=O)N32)cc1OC 2097103 GBMDCLKOZOHTBK-HTAPYJJXSA-N 405.454 2.500 0 40 HEAB biogenic Cn1ncc(I)c1C(=O)Nc1nnc(-c2ccncc2)s1 2781679 MHTWRYROYVQQSU-UHFFFAOYSA-N 412.216 2.191 0 40 HEAB COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NC3CCCCC3)c(=O)[nH]c2c1 2952058 SCZAQBQQYMQAFY-UHFFFAOYSA-N 415.490 2.486 0 40 HEAB CC(=O)c1ccc(NC(=O)[C@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)cc1 3260238 ATUNLPNAZQWEER-FUHWJXTLSA-N 422.890 2.305 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2cc(F)ccc2F)cc1 4286951 CQTRWLPWTXTUJQ-UHFFFAOYSA-N 412.414 2.076 0 40 HEAB CCS(=O)(=O)Nc1cc2c3c(n(S(=O)(=O)CC)c2cc1OC)CCCC3=O 4945022 FJMFETWVUISKRS-UHFFFAOYSA-N 414.505 2.128 0 40 HEAB COc1ccc(-n2nc(C(=O)N3CCCC3)/c(=N/C(=O)c3ccncc3)s2)cc1 5274608 DOUWXGQMFUPHPI-QOCHGBHMSA-N 409.471 2.315 0 40 HEAB COc1ccc(NC(=O)C2(c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 5832477 QARIEQSNRFKEOS-UHFFFAOYSA-N 416.499 2.386 0 40 HEAB Cc1cccc(Cn2c(CN3C[C@H](C)C[C@@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)c1 6199738 ZQPBBOXNOSKIPT-IAGOWNOFSA-N 409.534 2.268 0 40 HEAB CCc1cccc(NC(=O)Cn2c(=O)n(CCCOC)c(=O)c3sccc32)c1 6679194 XKRQATMNLOKCFW-UHFFFAOYSA-N 401.488 2.462 0 40 HEAB COC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)NC(C)C)c2)cc1 8475915 LUZYHFSHQUOXIC-UHFFFAOYSA-N 406.460 2.421 0 40 HEAB CN1C(=O)[C@@H](NC(=O)C(=O)NCCc2c[nH]c3ccc(Cl)cc23)c2ccccc21 9305509 SJXGWRJICLZADD-SFHVURJKSA-N 410.861 2.314 0 40 HEAB CCCc1nn(CC(=O)NCCCn2ccc(C)n2)c(=O)c2cc3ccsc3n12 12181721 JFOLSGZSKXXMHF-UHFFFAOYSA-N 412.519 2.375 0 40 HEAB COc1ccccc1COC[C@@H](O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O 12791033 LVVFDSQIWATYLF-SFHVURJKSA-N 424.432 2.308 0 40 HEAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1cnn(-c2ccccc2)n1 12791926 JBEPLLDEQJSHNP-OAHLLOKOSA-N 418.457 2.103 0 40 HEAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NCc1ccccc1OC(F)(F)F 14246181 FCLOLWMCEMNRCL-UHFFFAOYSA-N 407.348 2.295 0 40 HEAB CCCC(=O)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)c2ccccc2F)C3)C1 19501109 YTZCSNHNGKYOKN-AWEZNQCLSA-N 412.465 2.224 0 40 HEAB COCc1ccc(C(=O)N2CCC[C@@H](c3cc4nc(N(C)C)ncc4c(=O)[nH]3)C2)o1 19585676 FADZZHMXUSMIBB-CYBMUJFWSA-N 411.462 2.143 0 40 HEAB COc1ccc([C@@H](NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)C2CC2)cc1 19659909 QPOIRFVKQZMPDB-IBGZPJMESA-N 400.456 2.107 0 40 HEAB O=C1CC[C@@H](CCC(=O)N2CCC(c3ccc(C(=O)N4CCCCC4)cn3)CC2)N1 19708360 XDGVOLKJQFTMDL-IBGZPJMESA-N 412.534 2.473 0 40 HEAB CCN(CC)CC(=O)N[C@H]1CC[C@]2(CCC(=O)N2)[C@@H](c2ccc(OC)c(OC)c2)C1 19740332 LSMRIIRWZCOXOJ-IXFSTUDKSA-N 417.550 2.447 0 40 HEAB Cc1nc([C@H]2CCCN(C(=O)c3cccc(CN4CCCC4=O)c3)C2)ncc1C(N)=O 19763715 ADNFOVYNJCUQHW-SFHVURJKSA-N 421.501 2.026 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)NCc1ccc(F)cc1 20016405 HBKSPPWDJHOYNE-LLVKDONJSA-N 400.859 2.471 0 40 HEAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1-n1cnnn1 20426751 BZXHCKPXYHNDQZ-KRWDZBQOSA-N 424.848 2.311 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)NCCNC(=O)c3cccc4[nH]ccc34)CC2=O)c1 20730178 GJOYIZSNBJYUEH-HNNXBMFYSA-N 420.469 2.076 0 40 HEAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)NC3CCC(C)CC3)cc2C1=O 21370325 YHPUMBXVOFYLIK-UHFFFAOYSA-N 416.474 2.171 0 40 HEAB O=C1COc2ccc(S(=O)(=O)NNc3ncc(C(F)(F)F)cc3Cl)cc2N1 24257742 IYHZVTJLRHPRBK-UHFFFAOYSA-N 422.772 2.390 0 40 HEAB O=C(N[C@@H](N[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1)c1ccc(Cl)cc1 24302821 SPKCBQWZGLVATM-SJLPKXTDSA-N 406.891 2.056 0 40 HEAB C[C@H]1Oc2ccccc2O[C@@H]1C(=O)OCC(=O)N(C)Cc1ccc2c(c1)OCCO2 30717019 GSAAETKICJROKA-SZNDQCEHSA-N 413.426 2.188 0 40 HEAB O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 31242713 DAYUAJACZRZECU-LSDHHAIUSA-N 422.528 2.105 0 40 HEAB COc1ccc(C(=O)N2CCN3CCCC[C@H]3C2)cc1S(=O)(=O)NC1CCCC1 32824267 VEHXNKRZTODFNP-SFHVURJKSA-N 421.563 2.226 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2ccccc2O1 38834626 POACSXAACIYLOO-SFHVURJKSA-N 418.471 2.419 0 40 HEAB CCCN1CCN(C(=O)CN2C(=O)NC3(CCC(C(C)(C)CC)CC3)C2=O)CC1 40159483 MCAQCQCSAKTMPS-UHFFFAOYSA-N 406.571 2.458 0 40 HEAB C[C@@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(F)cc1 44850169 RDCZWLOAXRCAFN-CYBMUJFWSA-N 408.451 2.240 0 40 HEAB NS(=O)(=O)Cc1ccc(C(=O)NCCNc2ncc(Cl)cc2Cl)cc1 58023890 WGECMCNRLYPLCM-UHFFFAOYSA-N 403.291 2.019 0 40 HEAB Cc1ccn2cc(CNC(=O)NCCc3ccc(OCC(=O)NC4CC4)cc3)nc2c1 58171987 SFZRFFICHNQHTC-UHFFFAOYSA-N 421.501 2.342 0 40 HEAB COc1ccc(OC)c([C@H]2c3c(C)nn(-c4ccccc4)c(=O)c3Nc3nnnn32)c1 66087498 QPSHCHJJJNPRJZ-IBGZPJMESA-N 417.429 2.239 0 40 HEAB CC(C)OC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)O)cc(C(=O)O)c2)cc1 69814569 DHYACJMFDLIESG-UHFFFAOYSA-N 407.400 2.449 0 40 HEAB O=C(CN1CCCN(Cc2ccccc2)c2ccccc21)N[C@@H]1CCS(=O)(=O)C1 72308369 KSARJGWZJGECGM-LJQANCHMSA-N 413.543 2.207 0 40 HEAB CCC(C)(C)NC(=O)[C@@H](C)N1CC[C@]2(CCC1=O)NC(=O)c1ccc(OC)cc1O2 72327475 PDLGYDSVENOLRS-JLCFBVMHSA-N 417.506 2.220 0 40 HEAB COc1ccc2c(c1)O[C@@]1(CCC(=O)N([C@@H](C)C(=O)N3CCCC3)CC1)CC2=O 72327701 ZRCWDTDQCVJVDF-OYHNWAKOSA-N 400.475 2.423 0 40 HEAB COc1cccc(-c2cnc(N)nc2[C@@H]2CCCCN2C(=O)CN2CCOCC2)c1 72377091 KXBUYXSTJFXKFI-IBGZPJMESA-N 411.506 2.120 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(C)c1 89614041 WEIQKDMFTKPGOX-UHFFFAOYSA-N 405.495 2.388 0 40 HEAB CCS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccnc(Cl)c2)c(OC)c1 95994100 DBXCJYIFFRIJMV-UHFFFAOYSA-N 405.885 2.306 0 40 HEAB COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OCC(=O)N1CCOCC1 96019505 QQUJXKLFOUEVOX-QGOAFFKASA-N 422.437 2.277 0 40 HEAB CCOc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccccc4F)[C@H]3C2=O)cc1 101166255 QXFRYCSISLLAOD-ZWKOTPCHSA-N 411.393 2.156 0 40 HEAB Cc1ccc(CN(CC(=O)N2CCN(c3ccccc3)CC2)S(C)(=O)=O)cc1 223119210 JCRLIVIJZHBBKK-UHFFFAOYSA-N 401.532 2.105 0 40 HEAB Cc1nc(-c2cccc(C(=O)O)c2)cc([C@H]2CCCCN2S(=O)(=O)N(C)C)n1 257238044 HJIYONSVFRDWDJ-GOSISDBHSA-N 404.492 2.484 0 40 HEAB Cc1cc(N2CCC[C@](O)(CN(C)C(=O)CCc3nc4ccccc4[nH]3)C2)ncn1 257286259 PKXSDGAPWFGWIC-QFIPXVFZSA-N 408.506 2.084 0 40 HEAB O=C(CCn1cnnn1)N1CCO[C@@H](c2cccc(Cc3ccccc3Cl)n2)C1 257338844 YZDSMBWCHLYVIR-LJQANCHMSA-N 412.881 2.303 0 40 HEAB C[C@@H](NC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O)c1ccc2c(c1)OCCO2 260838517 SMALMCOTNNYYQK-KUHUBIRLSA-N 404.488 2.268 0 40 HEAB COC1(C)CCN(C(=O)[C@@H]2C[C@@]3(CO2)CN(Cc2sc(C)nc2C)CCO3)CC1 585102183 KMFXHUNYGWEOJT-UWJYYQICSA-N 423.579 2.147 0 40 HEAB COc1ccc(S(=O)(=O)Nc2cccc(F)c2C)cc1C(=O)N1CCOCC1 1426261 MGDGCLSXFGEBIM-UHFFFAOYSA-N 408.451 2.416 0 40 HEAB CCCCn1c(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)nc2c1c(=O)n(C)c(=O)n2C 4161110 RTJVCSYZRIIALB-KBPBESRZSA-N 421.567 2.115 0 40 HEAB CCOC(=O)CNC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C 4168729 USKZOXANIOQWHQ-UHFFFAOYSA-N 413.297 2.016 0 40 HEAB CC[C@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1 4930583 HULFHPZFAUAYTI-SFHVURJKSA-N 409.534 2.441 0 40 HEAB COc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)cc1 5535409 HHGMIPACEZZEBW-OAHLLOKOSA-N 413.426 2.491 0 40 HEAB O=C(OCC(=O)N1CCCCCC1)C1CCN(S(=O)(=O)c2cccs2)CC1 7006652 VUFXCJHVELGCQB-UHFFFAOYSA-N 414.549 2.095 0 40 HEAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)cc1 7270931 PIWJUXMRSKEMGZ-KGLIPLIRSA-N 408.549 2.220 0 40 HEAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 7429638 UOURJBGKPMQEQC-MRXNPFEDSA-N 409.442 2.488 0 40 HEAB Cc1ccc(NC(=O)CN(C)CC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1 7623780 FTCZSQCZSQPLFK-UHFFFAOYSA-N 400.504 2.153 0 40 HEAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(C)c3)C2)cc1 8037071 LQQIPWYENGFUEV-INIZCTEOSA-N 410.426 2.316 0 40 HEAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N(C)Cc1cnn(Cc3ccccc3)c1)C2=O 8265580 GQCXVEVGWZUIBN-HXOBKFHXSA-N 423.517 2.391 0 40 HEAB COc1ccc([C@H](CNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2C)N(C)C)cc1 8391359 GTOKFCBZOYAXFZ-FQEVSTJZSA-N 419.547 2.287 0 40 HEAB CCN1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCCC3)c2)CC1 8475821 IXEQUGXHQGTESN-UHFFFAOYSA-N 409.552 2.084 0 40 HEAB Cc1nc2ncnn2c(C)c1CCC(=O)N(C)Cc1ccccc1N1CCOCC1 9322031 IVGVSUSHUHCKHW-UHFFFAOYSA-N 408.506 2.169 0 40 HEAB C[C@@H](C(=O)Nc1ccc(Cl)cc1)n1cc(S(=O)(=O)N2CCCC2)ccc1=O 9835199 MLYSZYLYLMOBEZ-ZDUSSCGKSA-N 409.895 2.486 0 40 HEAB CS(=O)(=O)Nc1cccc(CNC(=O)Cc2csc(-c3ccccn3)n2)c1 10548805 VGGYXKWXUDOJRO-UHFFFAOYSA-N 402.501 2.436 0 40 HEAB C[C@@H](C(=O)N1CCC[C@]2(C1)NC(=O)c1ccccc1N2)n1ncc2ccccc2c1=O 12089289 YQUXVFIJBZWWLP-NPMXOYFQSA-N 417.469 2.132 0 40 HEAB COc1ccccc1C(=O)N[C@H](C(=O)O[C@H](C)C(=O)N1C[C@H](C)O[C@H](C)C1)C(C)C 12820320 WUYPDOFCSYACHK-OLMMMNRUSA-N 420.506 2.017 0 40 HEAB COc1cc(OC)c2[nH]c(C(=O)N[C@H](C)c3cccc(S(N)(=O)=O)c3)cc2c1 12905011 DPWYZRZFSJNWRK-LLVKDONJSA-N 403.460 2.324 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCc1ccccc1 13040533 JGLICTWUPMTULT-HXUWFJFHSA-N 418.515 2.467 0 40 HEAB O=C(O)[C@@H]1CCCN1C(=O)c1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1 13577020 VPDNVSYOQLENHM-OALUTQOASA-N 419.437 2.269 0 40 HEAB CC(C)[C@H](CO)NC(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 13723172 BLOHUQJZLKROLA-AWEZNQCLSA-N 417.940 2.273 0 40 HEAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CN2CCN(c3ccccn3)CC2)C1=O 14187188 KXUFDFZRBMCKJT-QFIPXVFZSA-N 409.490 2.027 0 40 HEAB O=c1c2c(nc3sc(SCc4ccncc4)nn13)CCN(C[C@@H]1CCCO1)C2 15414324 AWKVTBAJIURFGV-AWEZNQCLSA-N 415.544 2.375 0 40 HEAB Cc1ccccc1Nc1nnc(S[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)s1 15809710 AOHVNMKBIIRKDL-RYUDHWBXSA-N 412.562 2.374 0 40 HEAB CC[C@@H](C)C(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccncc1)C2 19499842 QXEMMDXSFQIDEN-KDOFPFPSSA-N 409.490 2.073 0 40 HEAB COCCN1CC=CCC2(CCN(CC(=O)N3CCCc4ccccc43)CC2)C1=O 19744739 CNOQMEILBLTJAR-UHFFFAOYSA-N 411.546 2.483 0 40 HEAB COCC(=O)N1CCC(c2ccc(C(=O)NCc3ccccc3F)c(N)n2)CC1 19765832 XNHKUXBGITWMFH-UHFFFAOYSA-N 400.454 2.085 0 40 HEAB Cc1ncc(C(=O)N2CCOCC2)c([C@H]2CCCN2C(=O)CC2(O)CCCCC2)n1 19766706 SLTHYKYGLINRLA-GOSISDBHSA-N 416.522 2.006 0 40 HEAB CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc(Br)c(OC)c(OCC)c1 22300733 JRFNBRCCLZGDMU-SECBINFHSA-N 417.256 2.247 0 40 HEAB COc1ccc(CSc2nnc(Nc3ccc(OC)cc3OC)c(=O)n2N)cc1 28535209 YWWMJKVDIKSZQH-UHFFFAOYSA-N 415.475 2.414 0 40 HEAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1O 32933063 GLKULDNCRQOVHS-UHFFFAOYSA-N 418.515 2.426 0 40 HEAB COc1cc(C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)ccc1OCC(=O)N1CCOCC1 33028598 WUSPYDMGPHPJMD-XYJFISCASA-N 404.507 2.487 0 40 HEAB CC1=C[C@@H](CNC(=O)NCCO)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 35442608 XIVDUAXICIWADA-UFYCRDLUSA-N 402.539 2.234 0 40 HEAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCN([C@H](C)c3nc4ccccc4c(=O)[nH]3)CC2)cc1 35447201 KZUXLSLGZDZPHG-MRXNPFEDSA-N 412.515 2.299 0 40 HEAB CC(C)C[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(Cl)cc1 36358365 KSEWINUTFUVMCM-CABCVRRESA-N 401.916 2.180 0 40 HEAB C[C@H]1CC[C@H](C(N)=O)CN1C(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1 56017851 YWHKJKJSKUDYBV-YJBOKZPZSA-N 400.500 2.387 0 40 HEAB CC[C@H](C)NC(=O)Cn1nc2c(-c3nc(-c4cccc(C)c4)no3)cccn2c1=O 57494786 XEPHEIDDQYIWCH-AWEZNQCLSA-N 406.446 2.436 0 40 HEAB CC(=O)N1CCc2cc(S(=O)(=O)N(CCN(C)C)Cc3ccccc3F)ccc21 59746228 XSXIQOFJRCFHTP-UHFFFAOYSA-N 419.522 2.487 0 40 HEAB O=C(c1ccc2c(c1)OCO2)N1CCN(c2ncccc2C(=O)N2CCCCC2)CC1 78903748 JCUXFNKSBUVUMI-UHFFFAOYSA-N 422.485 2.399 0 40 HEAB COCCn1cc(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)c2ccccc21 79489114 DAJFZAMDKIJGBJ-UHFFFAOYSA-N 407.396 2.483 0 40 HEAB COc1ccc(S(N)(=O)=O)cc1-c1nc(-c2ccc(N3CCCCC3)nc2)no1 96006884 CYWXFOTWYSBGSO-UHFFFAOYSA-N 415.475 2.445 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)NC[C@@H](O)c3ccc(C(F)(F)F)cc3)cc21 96025941 HPTAHTPWBSRLNG-CQSZACIVSA-N 416.377 2.162 0 40 HEAB CCN1C(=O)[C@H]2CN(C(C)=O)C[C@H]2C12CCN(C(=O)c1ccc(Cl)cc1)CC2 96143639 UEMWRNKJQXIGTE-ZWKOTPCHSA-N 403.910 2.271 0 40 HEAB COCCN(C)C(=O)c1ccc2ccc(N3CCN(Cc4cccnc4)CC3)n2c1 96155948 GBVJPMBDFFEIHU-UHFFFAOYSA-N 407.518 2.375 0 40 HEAB O=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1nccs1 113481033 OHXGQMSFNNMJHJ-RYUDHWBXSA-N 406.558 2.381 0 40 HEAB Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)Nc1ccc2c(c1)OCCO2 223049996 RQYMECNJLAFDLF-UHFFFAOYSA-N 406.460 2.034 0 40 HEAB COc1ccc(S(=O)(=O)Nc2nnc(SC)s2)cc1N1CCCC1=O 224684553 LDYNXMFHTDTJLX-UHFFFAOYSA-N 400.507 2.196 0 40 HEAB CCSc1nnc(NC(=O)[C@@H](C)N(c2cccc(OC)c2)S(C)(=O)=O)s1 224970611 XSOUPPMBRVEVCB-SNVBAGLBSA-N 416.550 2.452 0 40 HEAB O=C(N[C@@H]1CCCN(c2ccccn2)C1)c1ccccc1OCCN1CCOCC1 257250258 JLUFQANWWOOFBS-LJQANCHMSA-N 410.518 2.191 0 40 HEAB Cc1nc2sccn2c1CN1CCC[C@H](c2n[nH]cc2C(=O)N2CCOCC2)C1 257285891 PJIPZXQTGGZCRP-HNNXBMFYSA-N 414.535 2.279 0 40 HEAB Cc1cc(Cc2cccc(F)c2)cc([C@@H]2CN(C(=O)c3ccc(=O)n(C)n3)CCO2)n1 257307035 SWYWHLSVOJXPFE-NRFANRHFSA-N 422.460 2.427 0 40 HEAB CN(C)C(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2ccnc(-c3cncnc3)c2)C1 257334220 YFBPJBCGTOJATG-QHCPKHFHSA-N 416.485 2.196 0 40 HEAB C[C@@]12CC[C@@H](C[C@H]1C(=O)NCCCN1CCCC1=O)[C@]1(C2)NC(=O)c2ccccc2N1 257334895 YHUVQDRBQWYUNH-KVOAMPFWSA-N 424.545 2.493 0 40 HEAB COCC(=O)N1CC[C@@](C)(O)[C@@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1 514290082 RTFXWNDFWWUZOQ-JAXLGGSGSA-N 400.450 2.295 0 40 HEAB biogenic,in-vitro Cc1ccccc1CCNC[C@@]1(O)CN(C(=O)c2ccc(Cl)cc2)CC[C@@H]1O 585286195 XGSIXWPRQNOKSA-RBBKRZOGSA-N 402.922 2.419 0 40 HEAB C[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)c2C(N)=O)C1 3306347 SDDLYQCQBLYVKY-LLVKDONJSA-N 418.519 2.165 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cc1C 4569159 JEYLDDXFCPTIGM-SFHVURJKSA-N 415.515 2.211 0 40 HEAB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)Nc2cccnc2Cl)cc1 5289440 FVGVIXRMNPSXAG-RSPDNQDQSA-N 417.849 2.443 0 40 HEAB C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1 5803179 FUGPYPIOAUWOPQ-NEPJUHHUSA-N 422.956 2.260 0 40 HEAB O=C(COc1ccccn1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 6052094 KJZXTBQWFIONSH-UHFFFAOYSA-N 411.483 2.147 0 40 HEAB CCc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2cccc(OC)c2)c1N 6999544 PYISDSNSICSEQQ-UHFFFAOYSA-N 408.462 2.000 0 40 HEAB COc1ccccc1N1CCN(C(=O)c2nn(-c3ccccc3)c(=O)cc2OC)CC1 7451145 HBPLGBXDEUJAOL-UHFFFAOYSA-N 420.469 2.212 0 40 HEAB O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1ccccc1Br 7675915 ZPYZNXLESFYSSU-UHFFFAOYSA-N 402.204 2.481 0 40 HEAB Cn1cccc1[C@H]1CCCN1CC(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O 7856747 SFEZCQIVQMTUHQ-AUSIDOKSSA-N 423.517 2.137 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cc1n[nH]c(=O)c2ccccc12 7989587 LFZLNXLFNFFFOP-UHFFFAOYSA-N 414.849 2.225 0 40 HEAB COc1ccc(OC)c2sc(N3CCN(C(=O)c4cc(C)nn4C)CC3)nc12 9122576 OQGISLSBZKMCEL-UHFFFAOYSA-N 401.492 2.318 0 40 HEAB O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(I)c1 9245339 SXPCNPKUXKZLNS-UHFFFAOYSA-N 422.270 2.447 0 40 HEAB CCN1CCN(CC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(C)cc2)C(=O)C1=O 9599709 RIJCRXKHIVWSIQ-SFHVURJKSA-N 424.526 2.425 0 40 HEAB CCN(CC)Cc1ccccc1CNC(=O)Cn1c(=O)n(CC)c(=O)c2ccccc21 10284932 XPKCBRUWKVTVDJ-UHFFFAOYSA-N 422.529 2.341 0 40 HEAB Cc1ccc(CN2C(=O)NC3(CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1 11694158 XOABVUHMDXOJRW-UHFFFAOYSA-N 413.499 2.270 0 40 HEAB CCOc1ccccc1NS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1C 11858285 OZYAHHSEXQRQKU-UHFFFAOYSA-N 424.500 2.261 0 40 HEAB CCc1nc(O)c2nnn([C@H]3CCCN(C(=O)C4(c5ccc(OC)cc5)CC4)C3)c2n1 12232515 RMPZZKDZGVPUDJ-HNNXBMFYSA-N 422.489 2.393 0 40 HEAB COc1ccccc1[C@@H](CNS(=O)(=O)c1ccc2c(c1)sc(=O)n2C)N(C)C 12362309 VJVWVSBVDWDWSH-MRXNPFEDSA-N 421.544 2.190 0 40 HEAB C[C@H]1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)C1 12374159 CYJLNUZCCZETOS-ZDUSSCGKSA-N 401.898 2.372 0 40 HEAB CCN1CCN(C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)CC1 14129307 KDCWIMMJFALULT-UHFFFAOYSA-N 407.470 2.269 0 40 HEAB COc1ccccc1NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C 15352769 SMMYAOKRRGTCPR-UHFFFAOYSA-N 416.503 2.404 0 40 HEAB NC(=O)[C@H](Cc1ccccc1)N1CC[C@H]2CN(C(=O)c3ccccc3)CC[C@H]2CC1=O 15673072 BPJKLTMPBTYGPX-FKBYEOEOSA-N 419.525 2.484 0 40 HEAB biogenic,in-vitro CN(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 16278934 PNYUKQYJOVQBRD-UHFFFAOYSA-N 419.522 2.479 0 40 HEAB CCN1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2cc(C)c(Cl)cc2C)CC1 16789709 YZCMUYAPODZZSQ-QGZVFWFLSA-N 413.971 2.274 0 40 HEAB O=c1c2cnn([C@H]3CCS(=O)(=O)C3)c2ncn1Cc1ccc(C(F)(F)F)cc1 16849776 KJAYURATAFBPDP-ZDUSSCGKSA-N 412.393 2.020 0 40 HEAB COc1ccc2cc(CN(CCO)S(=O)(=O)c3ccc(C)c(C)c3)c(=O)[nH]c2c1 19214290 AOQJFBFBPXGNJW-UHFFFAOYSA-N 416.499 2.337 0 40 HEAB COc1ccc(OCC(=O)N2CC[C@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc1 19556715 SXDAEQVKSPRLAK-INIZCTEOSA-N 406.442 2.235 0 40 HEAB COCCN1CC=CC[C@H](C2CCN(CC(=O)Nc3ccnn3C(C)C)CC2)C1=O 19698521 YNFDEPZPRNMIGB-LJQANCHMSA-N 417.554 2.166 0 40 HEAB COc1ccc([C@H](CC(C)C)NC(=O)C2CCN(S(=O)(=O)N(C)C)CC2)cc1 20461200 SEQODUHVQMSXOR-IBGZPJMESA-N 411.568 2.417 0 40 HEAB CN1CCN(CCCNC(=O)CSCc2ccccc2Br)CC1 22829350 FKDZCDKPNDYMRQ-UHFFFAOYSA-N 400.386 2.436 0 40 HEAB COCCNC(=O)c1ccccc1NC(=O)CCN1C(=O)[C@@H](C)Oc2ccccc21 27455586 KUXJFOFGFBBHSZ-OAHLLOKOSA-N 411.458 2.206 0 40 HEAB Cc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCSCC1 46027362 ROAWEZJOTUUEGM-UHFFFAOYSA-N 419.572 2.372 0 40 HEAB Cc1ccc(NC(=O)Cn2nc3c(N4C[C@H](C)C[C@@H](C)C4)nccn3c2=O)c(F)c1 49400263 COMADINVLBLORS-HUUCEWRRSA-N 412.469 2.460 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)N1CCC[C@H](N2CCCC2)C1 58053877 JBTGMCRTEQERAC-HNNXBMFYSA-N 410.540 2.038 0 40 HEAB O=C(NCCOc1ccc2c(c1)OCO2)Nc1cccc(Cn2cccnc2=O)c1 58344824 RRYWUNNDAZCKQV-UHFFFAOYSA-N 408.414 2.221 0 40 HEAB Cn1cc(S(=O)(=O)Nc2ccc(NC(=O)N3CCCCCC3)cc2)cc1C(N)=O 58438447 KPGAMFQFQOVMJY-UHFFFAOYSA-N 419.507 2.333 0 40 HEAB C[C@H]1CN(C(=O)CN2C(=O)[C@@H](c3ccccc3)N(Cc3ccccc3)C2=O)CCO1 59017119 JSLPJYRJHFRPJA-LAUBAEHRSA-N 407.470 2.439 0 40 HEAB CC(=O)N1CC[C@@H](c2c(C(=O)N3CCS(=O)(=O)CC3)sc3ccccc23)C1 72352579 GNWUZESJSBQBPF-CQSZACIVSA-N 406.529 2.108 0 40 HEAB CCCCN(CCCO)C(=O)CNC(=O)c1ccccc1I 95464910 BKPLWIUXOVTGKI-UHFFFAOYSA-N 418.275 2.032 0 40 HEAB COc1cc(C)c(S(=O)(=O)Nc2cn(C)cc(Br)c2=O)cc1OC 95468581 JYWXNVJRYPSKFY-UHFFFAOYSA-N 417.281 2.274 0 40 HEAB O=C(c1ccncn1)N1CC[C@@H]2CN(Cc3cccc(Cl)c3)S(=O)(=O)[C@@H]2CC1 96145426 OXEQIALSAYOOME-CRAIPNDOSA-N 420.922 2.196 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccccc4)[C@H]3C2=O)cc1Cl 101168767 XZGQDOCVWOBSFK-IAGOWNOFSA-N 413.821 2.281 0 40 HEAB CC(=O)Oc1ccc(/C=c2/sc3nc(=O)c(Cc4ccccc4)c(C)n3c2=O)cc1 102394163 NEYMDAWPORLPEL-DEDYPNTBSA-N 418.474 2.488 0 40 HEAB COc1ccc([C@H](CC(C)C)NC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 216243252 IYSHJLCGBNYDLZ-HKUYNNGSSA-N 411.568 2.417 0 40 HEAB COc1ccc([C@@H](C)NC(=O)CN(C)S(=O)(=O)c2cc(OC)ccc2OC)cc1 223059641 ZZAIKJONEWZVER-CQSZACIVSA-N 422.503 2.210 0 40 HEAB Cc1ccc(OCCNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1Cl 224184735 CFZMAFVEZBCACF-UHFFFAOYSA-N 403.909 2.409 0 40 HEAB CCOc1ccccc1NC(=O)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 224331979 VCBNAXHFIRNYLG-UHFFFAOYSA-N 412.494 2.066 0 40 HEAB COC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc2c(c1)OCCO2 224832574 KHYFLUTUAUSILU-UHFFFAOYSA-N 407.444 2.143 0 40 HEAB Cn1c(=O)sc2cc(S(=O)(=O)NCc3ccc(-n4ccnc4)cc3)ccc21 225677702 MWYXPGWPDSJADQ-UHFFFAOYSA-N 400.485 2.264 0 40 HEAB CCOC(=O)C1CCC(CNC(=O)NCCn2cnc3ccsc3c2=O)CC1 238923647 UKFNPSKCBOONRP-UHFFFAOYSA-N 406.508 2.127 0 40 HEAB CN(C)c1ncc(CN2CCO[C@H](c3cccc(-c4cccc(C(N)=O)c4)n3)C2)cn1 257227881 FRJNSVKEAZOGTN-NRFANRHFSA-N 418.501 2.277 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1cccc(NC(C)=O)c1 408582350 CNDZLMZXCAZVCY-CYBMUJFWSA-N 405.476 2.268 0 40 HEAB O=C(NCCc1ccccn1)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 408707489 CAWCPERZSUCFPF-UHFFFAOYSA-N 402.454 2.309 0 40 HEAB C[C@]1(c2cccc(-c3noc([C@@H]4CC(=O)Nc5cc(F)ccc54)n3)c2)NC(=O)NC1=O 545654492 MLPPXAWEKOSSED-SPLOXXLWSA-N 421.388 2.404 0 40 HEAB CN(C)C(=O)CN1C(=O)C2(CCN(C(=O)Cc3cccc(F)c3)CC2)c2ccccc21 585104204 MVZIEYQRVAOORP-UHFFFAOYSA-N 423.488 2.363 0 40 HEAB O=c1ccc(C2CC2)nn1CC1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1 585503180 WSKDMCXCKDFHNC-UHFFFAOYSA-N 415.515 2.157 0 40 HEAB COc1ccc(CCN2C(=O)[C@](NC(=O)c3ccco3)(C(F)(F)F)N=C2O)cc1 2199398 NRFUAYJAIOOSFS-QGZVFWFLSA-N 411.336 2.276 0 40 HEAB O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 3211675 ZOIVQOYDNSPFSX-UHFFFAOYSA-N 409.518 2.187 0 40 HEAB COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC 5172237 JHGYZONGZHDPLG-UHFFFAOYSA-N 418.515 2.088 0 40 HEAB CCn1c(SCC(=O)N(C)C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 5311080 LXZPLAKMEHAKEV-UHFFFAOYSA-N 410.565 2.411 0 40 HEAB COc1ccc(COc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)cc1F 5797559 VOZNWVLEWFDQIZ-UHFFFAOYSA-N 408.451 2.297 0 40 HEAB COc1cc(OC)c(N[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1Cl 6601212 VZGYNUKDZLAHTI-SNVBAGLBSA-N 413.883 2.444 0 40 HEAB O=C(CN(Cc1ccco1)S(=O)(=O)/C=C/c1ccccc1)NC[C@H]1CCCO1 6602022 MNNDASMXZMQJOZ-LVMGUKCRSA-N 404.488 2.378 0 40 HEAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1cccc2cccnc12 8132825 AGEWTCFQPRANKQ-JOCHJYFZSA-N 402.410 2.403 0 40 HEAB COCCN(C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)C1=CCCCC1 8156120 AEXCWLBUGDMROH-JOCHJYFZSA-N 413.474 2.149 0 40 HEAB O=C(COc1ccc(F)cc1Cl)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 8344240 DKBGMJUEZWOMQL-UONOGXRCSA-N 405.875 2.053 0 40 HEAB COc1ccc(CCNC(=O)CCCNC(=O)N2CC(=O)Nc3ccccc32)cc1 9183765 QCGQXPJOKIBBLR-UHFFFAOYSA-N 410.474 2.302 0 40 HEAB O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)C(=O)NC1CCCCCC1 10219686 QMKNSXXJVJNJKE-UHFFFAOYSA-N 416.503 2.078 0 40 HEAB CS(=O)(=O)c1cnc(-c2ccccn2)nc1[C@@H]1CCCN(C(=O)c2cccnc2)C1 12132833 YVZHRHUJIPOAEH-MRXNPFEDSA-N 423.498 2.357 0 40 HEAB Cc1nc2cc([C@H]3CCCN(C(=O)c4n[nH]c(=O)c5ccccc45)C3)nn2c(O)c1C 12134307 KHHUYKLWPOJXQO-AWEZNQCLSA-N 418.457 2.308 0 40 HEAB CN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1cccc2cnccc12 12227764 GTBGJXDHCMLPQP-UHFFFAOYSA-N 413.455 2.265 0 40 HEAB CN(C)[C@H](CNC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)Cc1ccccc1 12922111 QXIBIJYALAVCSW-IBGZPJMESA-N 401.532 2.030 0 40 HEAB C[C@H]1CN([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C[C@@H](C)O1 13038828 JLJOORNTYDQCGH-BBWFWOEESA-N 409.552 2.297 0 40 HEAB COC(=O)c1sc(NC(=O)Cn2cnc3sccc3c2=O)c(C(=O)OC)c1C 13056527 JPXFEQUCBOXAJI-UHFFFAOYSA-N 421.456 2.040 0 40 HEAB COc1ccc2c(c1)N[C@@H](C1CCN(C(=O)c3ccc(C)o3)CC1)NS2(=O)=O 19216240 OPNSYOGWKOZLNH-GOSISDBHSA-N 405.476 2.179 0 40 HEAB Cc1ccc(C(=O)N2CCc3nc([C@H]4CCCN4C(=O)C4CC4)[nH]c(=O)c3C2)s1 19216977 TZLKDQPTKNSGIA-MRXNPFEDSA-N 412.515 2.412 0 40 HEAB Cc1ccnn1CCC(=O)N1CCC[C@H](c2ncc(Cl)cc2S(C)(=O)=O)C1 19238435 OQYKRESARWDKSQ-AWEZNQCLSA-N 410.927 2.440 0 40 HEAB O=C([C@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCC[C@@H](c2n[nH]c3nccnc23)C1 19335248 PCKGMYSTVNPDCY-KGLIPLIRSA-N 408.437 2.251 0 40 HEAB O=C(N[C@@H](Cc1cc(=O)[nH]c(-c2ccccn2)n1)c1ccc(F)cc1)c1cnccn1 19402945 GVHFWQBILZTOOT-SFHVURJKSA-N 416.416 2.475 0 40 HEAB CCC(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)c1ccc(C)s1)CC2 19498789 POQUTTRPFIRDSK-OAHLLOKOSA-N 400.504 2.412 0 40 HEAB CNc1nc([C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)nc2c1CN(C)CC2 19710611 HBPKMBRJYTXEOG-AWEZNQCLSA-N 419.526 2.214 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2nc3ccccc3s2)cc1 24589272 KSFIEUTUBQYUHO-LBPRGKRZSA-N 405.501 2.288 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(O)cc1 28627807 FZMACCJPFGFVPQ-OXRZLYTFSA-N 424.478 2.405 0 40 HEAB CCN(CC)C(=O)c1cccc(NC(=O)CN2CCN(C(=O)N(CC)CC)CC2)c1 29916541 PNXLQNCXHGZQAP-UHFFFAOYSA-N 417.554 2.187 0 40 HEAB COCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NCc3ccco3)[C@H](O)[C@H]2[C@@H]1C 30883751 GDBIZSVVRVBMJM-NARJSYQGSA-N 420.550 2.486 0 40 HEAB biogenic,in-vitro CC(=O)Nc1ccc(S(=O)(=O)N2CCC(Nc3cc(C)nc(C)n3)CC2)cc1 36393341 FPLBWMNRXKLEQD-UHFFFAOYSA-N 403.508 2.317 0 40 HEAB CCCc1ccc(C(=O)COC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)cc1 39569173 BVHGHYSVCQECDI-CQSZACIVSA-N 414.483 2.492 0 40 HEAB COc1ccc(NC(=O)[C@H]2C[C@H](CCC(N)=O)N[C@]23C(=O)Nc2ccc(C)cc23)cc1 44892788 BGCUFCNGJXNYRB-HOSQHVHZSA-N 422.485 2.033 0 40 HEAB CC(C)c1nc(CC(=O)N2CCN(Cc3nnc4n3CCCCC4)CC2)cs1 58208800 JGDCLRQDUNIHTG-UHFFFAOYSA-N 402.568 2.471 0 40 HEAB CC(C)NC(=O)C[C@@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(Br)s1 72297625 JBJNGPWUGMCSDJ-ZJUUUORDSA-N 404.330 2.048 0 40 HEAB CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)NCC(C)(C)O 72304490 LJGPBSNHPOJSCN-ZDUSSCGKSA-N 403.342 2.188 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)c3cnccn3)CC2)cc1 72310631 IETYKECOMHNOST-AWEZNQCLSA-N 405.476 2.190 0 40 HEAB CCN1CC[C@@]2(CN(c3ncccn3)CC23CCN(C(=O)c2ccco2)CC3)C1=O 96036443 CDHLDIWXMRCQLT-JOCHJYFZSA-N 409.490 2.051 0 40 HEAB O=C1[C@@H]2C[C@@H](CN2C(=O)C2CCOCC2)Oc2ccccc2N1Cc1cccnc1 96111970 XOGPEPXJOMQXEQ-ICSRJNTNSA-N 407.470 2.403 0 40 HEAB biogenic,in-vitro CCc1ccc(N2C(=O)CN(CCc3cccs3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 96355822 LSDRJNJVMKIOOS-RBUKOAKNSA-N 404.557 2.367 0 40 HEAB CC[C@H](C)C(=O)N1CCC[C@@H]1c1cc2nc3c(c(O)n2n1)CN(C(=O)C1CC1)CC3 100234924 QHGOEXLMGQYCFU-SCLBCKFNSA-N 411.506 2.439 0 40 HEAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)cc1 216468426 JVYAGWRTCBCISD-CQSZACIVSA-N 422.503 2.356 0 40 HEAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCOc2ccccc21 222891780 HJHAMVHFJSVWRE-UHFFFAOYSA-N 416.499 2.066 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@@H](C)c2ccccc2)cc1N1C(=O)CCC1=O 225136696 RJTFWQHZEDQSAJ-CQSZACIVSA-N 402.472 2.431 0 40 HEAB Cc1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1S(=O)(=O)N1CCCC1 225253125 LVPOQYMQKKFNCF-QGZVFWFLSA-N 416.499 2.349 0 40 HEAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCCN(C(=O)c2c[nH]c3ccccc23)CC1 252508149 XEJWEBPWTFRZOF-UHFFFAOYSA-N 401.492 2.045 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)c2n[nH]c3c2CCC3)CC1 257208199 BLCUEANCTUJJQY-PQNGQFLHSA-N 424.545 2.348 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)c2cnc(C)nc2)CC1 257322153 WETZPPADAOZXRS-MQSCRBSSSA-N 410.518 2.235 0 40 HEAB CCC(=O)N1C[C@@H](c2cccnc2)[C@@]2(C1)OCCN(Cc1ccc(OC)cc1)C2=O 306133124 MCTADLRLRZOQEK-NZQKXSOJSA-N 409.486 2.224 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3)C2)cc1OC 408550529 DCKCUYCVRJDSIL-QGZVFWFLSA-N 418.515 2.421 0 40 HEAB CN(C)S(=O)(=O)c1cccc(CNC(=O)c2csc(Nc3ccccn3)n2)c1 515245842 BPQRFIIZIDDHIT-UHFFFAOYSA-N 417.516 2.462 0 40 HEAB Cc1nn(CC(F)(F)F)c(C)c1[C@@H](C)C(=O)Nc1cnn(CC(=O)NC2CC2)c1 538675510 ORGQHDWXJJYUKH-SNVBAGLBSA-N 412.416 2.280 0 40 HEAB Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cc(-c4cccnc4)on3)CC2)c1=O 575614934 LIVNBBZBOBSGCQ-UHFFFAOYSA-N 422.367 2.128 0 40 HEAB NC(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)c2ccc3[nH]ccc3c2)CCO1 585285513 YZRSUMLYGRRJFQ-QFIPXVFZSA-N 411.433 2.473 0 40 HEAB CCN1C(=O)[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CCN2C12CCOCC2 1772595962 WBOVYDGPDKGBSL-MRXNPFEDSA-N 411.424 2.201 0 40 HEAB COCCN1C(=O)CN(C2CCN(c3nc4c(OC)ccc(C)c4s3)CC2)C1=O 1888881958 YIJKFMUEFJBMGT-UHFFFAOYSA-N 418.519 2.493 0 40 HEAB Cn1cc(-c2ccc(CCNC(=O)C(=O)Nc3ccc4c(c3)OCCO4)cc2)cn1 1889273376 QQNSWTKKRYQDRR-UHFFFAOYSA-N 406.442 2.156 0 40 HEAB CCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1 2055873 PMEGARMSYGNTDY-CQSZACIVSA-N 418.519 2.146 0 40 HEAB CC[C@@H](c1nnc(SCC(=O)N2CCOCC2)n1Cc1ccccc1)N(C)C 2653999 UIVUUKZNTSLGFG-KRWDZBQOSA-N 403.552 2.290 0 40 HEAB COc1ccc(C(=O)NCc2cccc(Cl)c2)cc1S(=O)(=O)N1CCOCC1 3565422 HURMAKAQJPWLCK-UHFFFAOYSA-N 424.906 2.300 0 40 HEAB CCCNC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 4216182 IHYMIOQWVNZRPY-UHFFFAOYSA-N 404.536 2.295 0 40 HEAB C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 4272275 MLQFQBOPIRPDKB-APWZRJJASA-N 411.502 2.378 0 40 HEAB COc1ccc(C(=O)NCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 4977012 BQJCSKLBQHWSBX-UHFFFAOYSA-N 400.475 2.053 0 40 HEAB Cc1ccc(O)c(C(=O)c2cnn(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)c2)c1 6939439 IPDFIEWHJLRCIL-UHFFFAOYSA-N 413.455 2.067 0 40 HEAB CCCn1c(COC(=O)C(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 6975801 ORTVBPISDPVFJI-UHFFFAOYSA-N 409.508 2.166 0 40 HEAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1cn2ccccc2n1 8746633 IOJPIRPHAFPQCX-UHFFFAOYSA-N 411.421 2.475 0 40 HEAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCOC)s1 8912441 RMIPIXVIVVFAEC-UHFFFAOYSA-N 424.953 2.481 0 40 HEAB CCc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)c1 9000988 UAPVEJHSTXWLQL-UHFFFAOYSA-N 415.453 2.203 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1 9191414 BRGAPCZLCVQROC-UHFFFAOYSA-N 421.434 2.387 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2ccccc2)c1 9807361 DEBBCRHELAUISJ-GOSISDBHSA-N 415.515 2.211 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nnnn2-c2cccc(C)c2)CC1 11618187 VHBZOVXUDMPJHU-AWEZNQCLSA-N 403.508 2.253 0 40 HEAB Cc1nc2ncnn2c(C)c1CC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1 12790381 WKOMQADTCVKGPW-UHFFFAOYSA-N 423.502 2.369 0 40 HEAB Cc1sc2ncnc(N3CCC(C(=O)N4CCC(C(N)=O)CC4)CC3)c2c1C 12800235 APSARUVQCMUYDQ-UHFFFAOYSA-N 401.536 2.248 0 40 HEAB COc1ccc(/C=c2/sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1OC 13427007 ZGEIFNGMJUEAPN-WOJGMQOQSA-N 423.450 2.308 0 40 HEAB COc1cc(CNCCCN2CCOCC2)ccc1Oc1nnnn1-c1ccccc1 13736237 YVIGJPLBLGSVCV-UHFFFAOYSA-N 424.505 2.275 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)O[C@@H](C)C(=O)N2CCCCC2)C(C)C)cc1 14235401 KLLMWOQDLJMKOT-FUHWJXTLSA-N 410.536 2.242 0 40 HEAB Cc1cccc(-n2nnnc2SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)c1 14919765 ZHYOPJVRDYISBC-UHFFFAOYSA-N 412.431 2.140 0 40 HEAB O=C1[C@H]2C[C@H](n3nc(O)n(Cc4ccccc4)c3=O)C=C[C@H]2C(=O)N1c1ccccc1 18006572 QXBBICMSAFCPKV-QRVBRYPASA-N 416.437 2.106 0 40 HEAB CCCC(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccncc1)C2 19501406 NSJHDVFDSFNVQG-GOSISDBHSA-N 409.490 2.217 0 40 HEAB CCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(Cn3ccnc3)c2)c1=O 25175495 CNARTCYBMMXQMU-UHFFFAOYSA-N 403.442 2.067 0 40 HEAB O=C(NCCNC(=O)c1ccco1)c1ccc(NS(=O)(=O)c2cccs2)cc1 25925588 UVRWCIMEUJICDQ-UHFFFAOYSA-N 419.484 2.302 0 40 HEAB COC(=O)/C=C/c1ccc(OCC(=O)N2CCN(c3ccccn3)CC2)c(OC)c1 31809437 ACSFAYGOFDFVHN-VQHVLOKHSA-N 411.458 2.004 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 32748251 PKQULVAABUCNHN-HXUWFJFHSA-N 410.426 2.432 0 40 HEAB COc1ccc(CCNC(=O)[C@H](C)OC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 32776002 KTLRJWAPEVXISC-HNNXBMFYSA-N 424.453 2.253 0 40 HEAB CCOC(=O)N1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(Cl)c23)CC1 35889475 TUTWASLJOVNNNZ-UHFFFAOYSA-N 422.869 2.321 0 40 HEAB COc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCCC3)[nH]c(=O)c21 40390724 VNONDILUNSRVQB-LLVKDONJSA-N 417.853 2.097 0 40 HEAB O=C1CN(CC(=O)Nc2cc(-c3ccc4c(c3)CCC4)nn2-c2ccccc2)CCN1 58172393 DCJVYJAZCNOQLR-UHFFFAOYSA-N 415.497 2.398 0 40 HEAB CC(C)[C@@H](Cn1nc(-c2cccs2)ccc1=O)NC(=O)c1cnc(N(C)C)nc1 72324175 LIRZGIZCNKWHOL-MRXNPFEDSA-N 412.519 2.282 0 40 HEAB Cn1nc(C(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2ccccc2F)ccc1=O 72377172 KODFZJSNERRWMF-KRWDZBQOSA-N 408.437 2.326 0 40 HEAB CN(C)CCNC(=O)C[C@H]1CC2(CCN(C(=O)c3ccnnc3)CC2)c2ccccc21 96052896 LDMYAQZOTOVPPT-IBGZPJMESA-N 421.545 2.206 0 40 HEAB Cn1nc(C(=O)N2CCC[C@@]3(COCCN(c4ncccn4)C3)C2)c2ccccc21 96076523 MMZDKGMTYNHCIY-JOCHJYFZSA-N 406.490 2.123 0 40 HEAB CCc1cccc(NC(=O)N2C[C@H](C(=O)N3CCOCC3)C3(CCOCC3)C2)c1 96240993 MOVBJWCMQYVQDP-LJQANCHMSA-N 401.507 2.368 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21)Nc1ccccc1Cl 101166574 UCLTYJMPXLVNGY-HZPDHXFCSA-N 401.785 2.411 0 40 HEAB Cc1cccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccc(C)cc3O2)c1 224486761 GDHLEGKZOROHNH-IBGZPJMESA-N 404.488 2.026 0 40 HEAB Cc1cc(Nc2nc(C)cc(C)n2)cc([C@H]2CN(C(=O)CN3CCCC3=O)CCO2)n1 257311307 UIVWCNWUSKEXJG-LJQANCHMSA-N 424.505 2.063 0 40 HEAB CC(=O)N1CCc2ncnc(-c3ccccc3)c2C[C@@H](C(=O)NCc2ccncc2)C1 306125463 CRXUTBLJMWHJOF-HXUWFJFHSA-N 415.497 2.418 0 40 HEAB COc1cccc(CN2CC[C@]3(CCn4c3nn(Cc3cccs3)c(=O)c4=O)C2)c1 306136862 QFFQAUZELUTHQM-QFIPXVFZSA-N 424.526 2.071 0 40 HEAB Cc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)cc1 408622236 MYIZEYMLGYWWRH-UHFFFAOYSA-N 418.515 2.020 0 40 HEAB CCOCCCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 409132320 ZJOMCPQLEWPPIB-UHFFFAOYSA-N 406.504 2.433 0 40 HEAB Cn1ccnc1S(=O)(=O)C1CN(C(=O)c2cccc(OCc3ccccc3)c2)C1 585322730 BOAHALFNSMBHKE-UHFFFAOYSA-N 411.483 2.297 0 40 HEAB CC(=O)N1CCCCCCCCN(CC(=O)N2CCNC(=O)C2)Cc2ccccc21 643575784 PFIUZXHUOAZQKV-UHFFFAOYSA-N 414.550 2.154 0 40 HEAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(Cc1cnn(C)c1)CC2 1549166765 HZGLQVXCCOPADX-OAQYLSRUSA-N 423.561 2.491 0 40 HEAB O=C(c1cc(C2CC2)[nH]n1)N1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 1775972759 UUUPTOWKNQDMAV-UHFFFAOYSA-N 420.399 2.096 0 40 HEAB Cn1ccnc1S(=O)(=O)N1CC[C@@H](COc2ccc(-c3cccc(F)c3)nn2)C1 1888916449 SBZPFNIXQDICSI-CQSZACIVSA-N 417.466 2.106 0 40 HEAB CCOC(=O)c1ccc(N2C(=O)C=C(N3CCN(c4ccccc4)CC3)C2=O)cc1 1441919 SOPGBORQRLQQSS-UHFFFAOYSA-N 405.454 2.443 0 40 HEAB Cc1cccc(Cn2c(Sc3nnc(C)s3)nc3c2c(=O)[nH]c(=O)n3C)c1 1868130 ZAZSZTBWCXJOSX-UHFFFAOYSA-N 400.489 2.091 0 40 HEAB CCCCc1ccc(NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1 2652893 IFAUCMFDMCOCKT-UHFFFAOYSA-N 409.442 2.214 0 40 HEAB Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2cccnc2)c1 4061370 WHPWQCTWPOAJCE-UHFFFAOYSA-N 406.471 2.230 0 40 HEAB CC[C@H](C)N(C(=O)COC(=O)CCc1c[nH]c2ccccc12)[C@@H]1CCS(=O)(=O)C1 4469177 MZONIZIQKNSOEK-DOTOQJQBSA-N 420.531 2.458 0 40 HEAB CCOc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC)CC3=O)cc2)cc1 5060576 SKYYTJWOZLIGEF-HNNXBMFYSA-N 411.458 2.202 0 40 HEAB O=C(OCCc1ccccn1)[C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc12 6189723 IAEDOIQLYMWJCX-HNNXBMFYSA-N 418.500 2.025 0 40 HEAB O=C(CN1CCc2ccccc21)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 6586586 VIRHZANDLSBQKI-UHFFFAOYSA-N 419.934 2.236 0 40 HEAB CCCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCO 6810735 KMWYKWVMDCIOCL-HSZRJFAPSA-N 404.422 2.241 0 40 HEAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccncc2)n1C 7329550 ANSYXARYOFIZDK-HNNXBMFYSA-N 411.487 2.268 0 40 HEAB Cc1sc2ncn(CC(=O)N3CCN(C(=O)c4cccs4)CC3)c(=O)c2c1C 8221524 OWIWFKBQSGUTMX-UHFFFAOYSA-N 416.528 2.121 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4ccccc4)c3)CC2)cc1 8240324 FAFBSLQRDXULIP-UHFFFAOYSA-N 410.499 2.327 0 40 HEAB O=C(NCc1cccnc1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccccc2)nn1 8254271 NVYLMAITTSMOSF-NJYVYQBISA-N 402.502 2.367 0 40 HEAB biogenic,in-vitro CCN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)N(C)OC)c1 8345617 FMMBKOCPAZOFES-MRXNPFEDSA-N 420.487 2.171 0 40 HEAB COc1cc(Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc(OC)c1 9001683 WGTYGCGAHGRONP-UHFFFAOYSA-N 404.426 2.067 0 40 HEAB O=C(NC[C@H]1CN(c2ccc3c(c2)OCO3)C(=O)O1)c1cc(=O)c2ccccc2o1 9121093 LCELYCXWLOBMGE-ZDUSSCGKSA-N 408.366 2.277 0 40 HEAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)NCc3ccco3)cs2)cc1 9828636 OLIVVWSGKJSUOX-UHFFFAOYSA-N 407.473 2.404 0 40 HEAB CC[C@H](C)N(C(=O)COC(=O)c1nc(Cl)ccc1Cl)[C@@H]1CCS(=O)(=O)C1 11710743 ZVFWWTAOIUUKFZ-WDEREUQCSA-N 423.318 2.359 0 40 HEAB Cc1cc(C)n(-c2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2CC(C)C)n1 12231588 CBZUKPRXAFZXCJ-UHFFFAOYSA-N 406.490 2.404 0 40 HEAB O=C1C[C@H](C(=O)Nc2ccc(Cl)cc2)c2c(nc(N3CCCCC3)[nH]c2=O)N1 12409137 ZEMUEADLNHNXNV-ZDUSSCGKSA-N 401.854 2.478 0 40 HEAB CC(C)(CNC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCOCC1 14184768 IXOAVHIKTHLNHG-UHFFFAOYSA-N 423.579 2.092 0 40 HEAB O=C(CCc1nc(-c2ccncc2)no1)NCC(=O)Nc1ccc(F)c(F)c1F 14282061 RAGWOXPZHBTKCL-UHFFFAOYSA-N 405.336 2.236 0 40 HEAB Cc1cc(C)cc(OCCN(C)[C@H](C)C(=O)Nc2cccc(S(N)(=O)=O)c2)c1 15103213 UPWPVROQQKWOOX-MRXNPFEDSA-N 405.520 2.289 0 40 HEAB COC(=O)[C@H]1CCCN1C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC 15545023 KKMFBLDYYRHUBE-QGZVFWFLSA-N 424.519 2.038 0 40 HEAB COc1ccc(NC(C)=O)cc1NC(=O)CNC(=O)c1ccc(Br)o1 15982413 GTNPATDVNJHFPB-UHFFFAOYSA-N 410.224 2.378 0 40 HEAB O=S(=O)(c1ccc(F)c(F)c1)N1CCO[C@@H](c2nc(-c3cccnc3)no2)C1 19341078 CHBGLMFRWRCXGO-OAHLLOKOSA-N 408.386 2.172 0 40 HEAB O=C(CN1CC[C@]2(CCC1=O)NC(=O)c1cc(Cl)ccc1N2)NC1CCCC1 19345887 UIZHJUHYQIEOJE-FQEVSTJZSA-N 404.898 2.263 0 40 HEAB COc1cccc(CNC(=O)c2cc3c(nc2N)CCN(C(=O)C[C@H]2CCCO2)C3)c1 19701165 APEOCGYGIFSIPX-GOSISDBHSA-N 424.501 2.056 0 40 HEAB Cc1nc([C@@H]2CCCN(C(=O)CN(C)C)C2)nc2c1CCCN2Cc1ccccn1 19706537 ZTVLROKHTXRALQ-GOSISDBHSA-N 408.550 2.400 0 40 HEAB COc1ccc(C(=O)Cn2c(=O)c3c4c(cnc3n(C)c2=O)C(=O)CC(C)(C)C4)cc1 22610598 MEDHRALVVUFTRN-UHFFFAOYSA-N 421.453 2.142 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(F)cc2)N2CCN(C)CC2)c(C)c1 22796215 YZJWKFQMLBWZFR-OAQYLSRUSA-N 412.509 2.486 0 40 HEAB Nc1c(Cl)cccc1C(=O)OCC(=O)N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1 24536452 PJIBNLUUTVJHID-AWEZNQCLSA-N 420.874 2.423 0 40 HEAB COc1ccc(S(=O)(=O)NC2CC2)cc1NCCn1c(=O)oc2ccccc21 25620052 OWVPBZROTMUFEG-UHFFFAOYSA-N 403.460 2.156 0 40 HEAB CCN(CC)C(=O)CSc1nnc(SCc2cc(-c3ccco3)on2)n1N 27725655 XTLDLLLFFNOMCW-UHFFFAOYSA-N 408.509 2.493 0 40 HEAB COc1cc(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)cc(OC)c1OC 27972097 YKYKKFJGBXKGIL-UHFFFAOYSA-N 414.458 2.366 0 40 HEAB O=C(NC[C@@H]([C@H]1CCOC1)N1CCOCC1)c1cc(F)cc(Br)c1 32930907 BMMDAWVFONXLKF-LRDDRELGSA-N 401.276 2.055 0 40 HEAB O=C(Cn1ncc2ccc([N+](=O)[O-])cc21)NCc1ccc(C(=O)N2CCCC2)cc1 33243518 YWQOCASNJDKAGK-UHFFFAOYSA-N 407.430 2.497 0 40 HEAB C[C@H](C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 34800916 UKMVDWODKSTKRH-MRXNPFEDSA-N 411.543 2.217 0 40 HEAB Cc1nn(C(F)F)c(C)c1S(=O)(=O)N(C)Cc1c(Br)cnn1C 36614850 RZMUFBQJCOMZHD-UHFFFAOYSA-N 412.260 2.212 0 40 HEAB C[C@H]1CCN(C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)c2ccccc2S1 36619826 WAXNYINLDWCONB-UONOGXRCSA-N 421.544 2.069 0 40 HEAB COc1ccc(S(=O)(=O)NCCCN2CCO[C@@H](c3ccccc3)C2)cc1OC 36700219 PKDOPWZSKLZERR-OAQYLSRUSA-N 420.531 2.446 0 40 HEAB C[C@H]1CCCN(S(=O)(=O)NCc2ccnc(OCc3ccc4c(c3)OCO4)c2)C1 48275098 SALIEOQMMSIUBR-HNNXBMFYSA-N 419.503 2.456 0 40 HEAB CN(C[C@@H](O)COCc1ccccc1)C(=O)Nc1cccc(Cn2cccnc2=O)c1 60103569 GSQVCBGXNYMQOX-OAQYLSRUSA-N 422.485 2.333 0 40 HEAB Cc1ccc(F)cc1NC(=O)Cn1cc(S(=O)(=O)N2CCCCCC2)ccc1=O 65237487 OYCRQYADLSNRKN-UHFFFAOYSA-N 421.494 2.499 0 40 HEAB CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1cccc(F)c1C(=O)OC 79098245 PWBFENKMCDOFTB-UHFFFAOYSA-N 414.480 2.001 0 40 HEAB Cc1ccc2c(c1)C(=O)N(CCCC(=O)Nc1ccc(CN3CCOCC3)cn1)C2=O 89657334 WOCOVZADXMRNFF-UHFFFAOYSA-N 422.485 2.237 0 40 HEAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)NC2(CC(N)=O)CCC2)cc1 95409733 OFHYVJBSYFZLOQ-HZPDHXFCSA-N 401.507 2.383 0 40 HEAB COCCN(C)c1nc(C2CCN(C(=O)c3ccncc3)CC2)cc2c1ncn2C 96155599 RFQUSRJHOIHMOQ-UHFFFAOYSA-N 408.506 2.466 0 40 HEAB COC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cccc(OC)c1)S(C)(=O)=O 220158294 RRSODTSCYRXWPU-CYBMUJFWSA-N 406.460 2.275 0 40 HEAB C[C@@H](C(=O)NCCc1ccc(F)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224112813 YNNLXMJKEXAMOO-AWEZNQCLSA-N 422.478 2.110 0 40 HEAB CN(CCCNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1ccccc1 225091397 RNKSQQCHPWRBDZ-UHFFFAOYSA-N 401.488 2.145 0 40 HEAB Cc1ccc(-c2nnc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)s2)cc1 225583228 VOEIQCNBVHNQPP-UHFFFAOYSA-N 414.468 2.297 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1CCOc2ccccc21 226066008 ULZNZCFZUQAXPN-UHFFFAOYSA-N 410.879 2.395 0 40 HEAB CC(C)N1CCc2c(nc3cc([C@H]4CCCCN4C(=O)[C@H]4CCCO4)nn3c2O)C1 248172758 SYPXEONJZDDMNS-RTBURBONSA-N 413.522 2.434 0 40 HEAB CS(=O)(=O)N1CCC(N2CCO[C@H](c3ncc(Cc4ccc(F)cc4)o3)C2)CC1 257262036 LJTPBGMQJKBCAZ-IBGZPJMESA-N 423.510 2.202 0 40 HEAB CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1 408705279 BCCBDAFKAAHYPK-UHFFFAOYSA-N 401.532 2.431 0 40 HEAB COc1cc(OC)nc(N2CCOC[C@]3(CC(=O)N([C@@H](C)c4ccccc4)C3)C2)n1 585104511 OOTXJIQSDSWADJ-KSFYIVLOSA-N 412.490 2.310 0 40 HEAB CN(C)C(=O)CN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)c1ccco1)C2 585107297 SQJYZEFDIBSQBA-QFIPXVFZSA-N 405.458 2.115 0 40 HEAB CCOc1ccccc1OC[C@@H](O)CN(C)Cc1ccc(OCCO)c(OC)c1 585269598 AKLYZSDYZRHMOK-SFHVURJKSA-N 405.491 2.337 0 40 HEAB NC(=O)c1ccc(N2CCN(C(=O)[C@@H](O)c3ccc(Cl)c(Cl)c3)CC2)cc1 1628385218 KGPDXNBTPIAVRQ-KRWDZBQOSA-N 408.285 2.475 0 40 HEAB CC(C)(C)OC(=O)N1C[C@H](CCNC(=O)Cc2c(O)ncnc2O)c2ccccc21 1635613153 RJEXNPCFPWENTO-ZDUSSCGKSA-N 414.462 2.476 0 40 HEAB Cc1cnc(OC[C@@]23CCC[C@H]2CN(S(=O)(=O)c2c(C)nn(C)c2C)C3)nc1 1888879066 NXXAREYCHFYSIB-LPHOPBHVSA-N 405.524 2.005 0 40 HEAB O=C(NCC1(N2CCSCC2)CCOCC1)C(=O)Nc1ccc(F)c(Cl)c1 1888919412 CBIQAAFMCQJHIT-UHFFFAOYSA-N 415.918 2.132 0 40 HEAB Cc1nc(C)c(-c2ccc(N3CCN(c4ncnc5c4cnn5C)CC3)nn2)s1 1888921883 PQKAXNFMAURFBT-UHFFFAOYSA-N 407.507 2.220 0 40 HEAB O=C(NC1CCCCC1)[C@@H]1C[C@@]2(CO1)CN(Cc1ncc(C(F)(F)F)[nH]1)CCO2 2056225880 DTXPTBGKECCLFW-KSSFIOAISA-N 416.444 2.237 0 40 HEAB O=C(Cn1c(=O)sc2ccccc21)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 818880 BDPYSAKCJOQDFB-UHFFFAOYSA-N 417.512 2.486 0 40 HEAB CCn1cc(Br)c(CN(C)C(=O)CCS(=O)(=O)c2ccccc2)n1 2809351 KYGBXFKAHJSUQY-UHFFFAOYSA-N 414.325 2.488 0 40 HEAB CCOCCCNC(=S)N(CCCO)Cc1cc2ccc(OC)cc2[nH]c1=O 4160797 MKKQBXRMSBSDRR-UHFFFAOYSA-N 407.536 2.022 0 40 HEAB NC(=O)CSc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2 4358887 CKKOJCMJXOIAQQ-UHFFFAOYSA-N 403.407 2.357 0 40 HEAB CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)NC3(CCCCCC3)C1=O)OCO2 4469675 BPINSCOGZKOAEM-UHFFFAOYSA-N 401.419 2.201 0 40 HEAB COc1ccc(CCNC(=O)Cn2nc(-c3ccc4c(c3)OCO4)ccc2=O)cc1 5398708 YNRCNLSSNVBFLI-UHFFFAOYSA-N 407.426 2.007 0 40 HEAB O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1CCCCN1S(=O)(=O)c1ccccc1 6084614 KRWHAXWZARLQDS-SJLPKXTDSA-N 416.499 2.186 0 40 HEAB Cc1sc2ncnc(OCC(=O)N3CCN(C(=O)c4ccco4)CC3)c2c1C 6280194 SDZCMORKKPHOAN-UHFFFAOYSA-N 400.460 2.265 0 40 HEAB O=C1S/C(=C\c2ccc3c(c2)OCO3)C(=O)N1CC(=O)N1CCCC[C@H]1CCO 6661110 QEUWPWZIMOUAPG-XGHPXPSOSA-N 418.471 2.215 0 40 HEAB O=C(Cn1nnc(-c2ccccc2)n1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 7736704 UILWGYYNIAKHJB-UHFFFAOYSA-N 411.487 2.398 0 40 HEAB O=C1COc2ccc(C(=O)CSc3nnc(NC[C@H]4CCCO4)s3)cc2N1 8356420 OZXWXIRBRIGGLA-LLVKDONJSA-N 406.489 2.435 0 40 HEAB CCc1ccc(NC(=O)[C@@H]2CC(=O)N=C(N3CCN(c4ccc(F)cc4)CC3)N2)cc1 8758256 HYYLWQMEJHHSLE-FQEVSTJZSA-N 423.492 2.393 0 40 HEAB C[C@H](Sc1nnnn1Cc1cccs1)C(=O)N1CC(=O)Nc2ccccc21 9605557 KJWXHOOCIVCLGD-NSHDSACASA-N 400.489 2.249 0 40 HEAB O=C1CN(C(=O)CSc2nc3ccc(Cl)cc3[nH]2)C2(CCCCC2)C(=O)N1 12550521 HUEIYIXEFUAPJW-UHFFFAOYSA-N 406.895 2.496 0 40 HEAB CCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccsc2C(=O)OC)cc1 12816213 ILNLQBCUYJHQAV-UHFFFAOYSA-N 418.518 2.024 0 40 HEAB CCOC(=O)c1sc(NC(=O)c2ccc(CCNS(C)(=O)=O)s2)nc1C 12855341 MOJBDWHYQGCFDS-UHFFFAOYSA-N 417.534 2.034 0 40 HEAB COC(=O)C1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)CC1 13674885 RGJIIQMQCVDGRV-UHFFFAOYSA-N 416.499 2.294 0 40 HEAB CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C 13718736 ALEXXDVDDISNDU-KSFWRXLCSA-N 404.503 2.352 0 40 HEAB O=C(COc1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 16024909 QJKZFLMPAGVYAR-UHFFFAOYSA-N 402.407 2.434 0 40 HEAB CCN(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccc(Br)cc1 16678375 CBJODDFPSUOUMW-UHFFFAOYSA-N 412.309 2.171 0 40 HEAB C[C@@H](C(=O)N1CC[C@H](O)[C@H](C)C1)N1CC[C@@]2(CCC1=O)CC(=O)c1ccccc1O2 19497744 RJUSOJOCUFRIKH-UMYFYFFOSA-N 414.502 2.021 0 40 HEAB CCOc1cc(CCC(=O)N2CC[C@@H](c3nc(-c4ccccn4)cc(=O)[nH]3)C2)on1 19532299 JFWCSOAARFRLOH-CQSZACIVSA-N 409.446 2.167 0 40 HEAB CC(C)(C)NC(=O)[C@H]1[C@@H](C(=O)NCC2CCOCC2)[C@@]1(C)C(=O)c1ccccc1N 19576066 DVOXZZQVUVGSHT-YZZKKUAISA-N 415.534 2.161 0 40 HEAB CN(C)c1cc(CCNC(=O)[C@H]2CC(=O)Nc3ccccc32)nc(-c2ccccn2)n1 19584283 MEBAUJTVKWNODX-KRWDZBQOSA-N 416.485 2.389 0 40 HEAB COCCC(=O)N1CCCC[C@@H]1c1nc(O)c2c(n1)CN(Cc1ccncc1)CC2 19593166 MFBKLTCZPKXNSH-LJQANCHMSA-N 411.506 2.226 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl 19797446 ADQAZFVCYPNRNX-UHFFFAOYSA-N 408.819 2.388 0 40 HEAB Cc1ccc(S(N)(=O)=O)cc1C(=O)Nc1ccc(I)cc1 21275643 UIFXIIQYLYERFC-UHFFFAOYSA-N 416.240 2.499 0 40 HEAB O=C(CCn1nnc2ccccc2c1=O)NCCc1ccc(Br)s1 22994523 PNYCUTLJQSFMNO-UHFFFAOYSA-N 407.293 2.365 0 40 HEAB CCOC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 23074373 UQXISWAYYUUHDF-HXUWFJFHSA-N 413.455 2.257 0 40 HEAB O=C(CN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1)N1CCCC1 23178953 RJUPINXPILHHKX-UHFFFAOYSA-N 401.898 2.110 0 40 HEAB Cc1ccc2c(c1)[C@]1(CC(O)=Nc3c1cnn3-c1ccccc1)C(=O)N2CC(N)=O 32095685 PRASLAYMJWZGLK-QFIPXVFZSA-N 401.426 2.290 0 40 HEAB CCCn1c(=O)n(CC(=O)NCC2(N3CCOCC3)CCCCC2)c2ccccc21 32842882 KUOJVQPCJWVGED-UHFFFAOYSA-N 414.550 2.364 0 40 HEAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O 37114767 CMPNIATUVMTYAZ-UHFFFAOYSA-N 402.472 2.052 0 40 HEAB O=C(Nc1ccccc1N1CCCCCC1)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 48288280 SIXHLGNCSHFBNJ-IAGOWNOFSA-N 419.547 2.041 0 40 HEAB CCCn1c(=O)c2sccc2n(CC(=O)Nc2ccc3c(c2)OCCO3)c1=O 57485866 RZHXOWJKMJRTNW-UHFFFAOYSA-N 401.444 2.045 0 40 HEAB CC(=O)Nc1ccc(NC(=O)Cn2c(-c3ccccc3)nc(C)c(CCO)c2=O)cc1 67300342 LHYNXTFDLYQPSP-UHFFFAOYSA-N 420.469 2.351 0 40 HEAB Cc1nc2cc(C(=O)N3CCC4(CC3)NC(=O)c3cccnc3N4C)ccc2n1C 72347098 CGCQCNQSVJPHDN-UHFFFAOYSA-N 404.474 2.089 0 40 HEAB Cc1nc(Cc2ccccc2)sc1C(=O)N1CCN([C@@H]2CCCCNC2=O)CC1 78878824 LIRKRFDNJWJYCE-GOSISDBHSA-N 412.559 2.469 0 40 HEAB Cc1nc(Cn2cnc(-c3nc(C(=O)N4CCOCC4)c4ccccn34)c2)cs1 96155050 UMGQWNWLYWHTBT-UHFFFAOYSA-N 408.487 2.483 0 40 HEAB O=S(=O)(c1cccs1)N1CCC2(CC1)COCCN(Cc1cccnc1)C2 96239903 UNQQBIJGHKIDMA-UHFFFAOYSA-N 407.561 2.446 0 40 HEAB CS(=O)(=O)N(Cc1ccc(Sc2ccccc2)o1)[C@@H]1CCS(=O)(=O)C1 96346236 ZLDULKBOQJCZJH-CYBMUJFWSA-N 401.531 2.380 0 40 HEAB Cc1cccc(S(=O)(=O)NCCC(=O)NC[C@@H]2CCCN2c2ccccc2)c1 207989105 YZZRKBJUOQTQBG-IBGZPJMESA-N 401.532 2.449 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)NCCCc2ccc(F)cc2)Oc2ccccc21 218788801 XNIZRNYMZKSQBU-IBGZPJMESA-N 406.479 2.492 0 40 HEAB COc1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 224373491 QCKQNRLIJMPARY-OAHLLOKOSA-N 424.544 2.353 0 40 HEAB O=C(NCc1ccc2c(c1)OCCO2)c1ccc(N2CCCCS2(=O)=O)cc1 224510574 MPTOSRNYSPRLIN-UHFFFAOYSA-N 402.472 2.318 0 40 HEAB COc1cccc(OCCNC(=O)CCCN(c2ccccc2)S(C)(=O)=O)c1 224625447 HBLUUGKGJYESFX-UHFFFAOYSA-N 406.504 2.437 0 40 HEAB CC(C)CCCC[C@H](CC(=O)N[C@H](CO)C(=O)O)OC(=O)C[C@@H](O)CCC(C)C 252517080 ZIMOUPHGHTXJRD-RCCFBDPRSA-N 417.543 2.254 0 40 HEAB biogenic,in-vitro COc1cccc(-c2cncc([C@@H]3CN(CC(=O)Nc4cc(C)on4)CCO3)n2)c1 257246194 ISZVASRWFMPNIU-IBGZPJMESA-N 409.446 2.461 0 40 HEAB CS(=O)(=O)N1CCC[C@@H](c2nc(C(=O)NCc3ccccc3)c3ccccn23)C1 306145018 ZUXXATMXWYCQEF-QGZVFWFLSA-N 412.515 2.403 0 40 HEAB CCOC(=O)C1=C(C)N=C2N=CNN2[C@@H]1c1ccc(OCC(=O)N(CC)CC)cc1 334160492 FWAOLVOEWNHBMW-LJQANCHMSA-N 413.478 2.030 0 40 HEAB CCOc1ccc(S(=O)(=O)NCc2nnc3n2C[C@H](C(F)(F)F)CC3)cc1F 390828579 BGOKXRQHFYPNFS-SNVBAGLBSA-N 422.404 2.419 0 40 HEAB Cc1cc(C)n(-c2ccc(CNC(=O)[C@]3(O)CCN(Cc4ccccc4)C3)cn2)n1 522255847 VLHZFKHTBRTTMI-QHCPKHFHSA-N 405.502 2.137 0 40 HEAB NC(=O)C1CCN(c2ncccc2CNC(=O)C2(c3ccccc3)CCOCC2)CC1 591210564 AFHGFETVEFAVJH-UHFFFAOYSA-N 422.529 2.148 0 40 HEAB C[C@@H]1Cc2c[nH]nc2[C@H](C(=O)N(C)CCN(C)C(=O)[C@@H]2C[C@H](C)Cc3c[nH]nc32)C1 646686261 LNWHLEHSZXNZPC-DTTOXWODSA-N 412.538 2.082 0 40 HEAB O=C(NCCN1C(=O)COc2ccccc21)c1cccn2ncc(Br)c12 1631687971 XHBRXUFNTULBKQ-UHFFFAOYSA-N 415.247 2.252 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1 1775974279 ORJROYZIGAZATB-UHFFFAOYSA-N 420.400 2.041 0 40 HEAB Cc1cnc(OC[C@@]23CCC[C@@H]2CN(S(=O)(=O)c2c(C)nn(C)c2C)C3)nc1 1888879065 NXXAREYCHFYSIB-APWZRJJASA-N 405.524 2.005 0 40 HEAB COc1cccc(-c2cc(C(=O)N3CC[C@@H](n4cc(NC(C)=O)cn4)C3)n(C)n2)c1 1888913626 DYLGQVNHRBRYPN-QGZVFWFLSA-N 408.462 2.338 0 40 HEAB COc1ccc(CNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2C)cc1 2707145 BZJCGWNQAVFPQL-UHFFFAOYSA-N 419.485 2.411 0 40 HEAB O=C(CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NCc1ccc(F)cc1 3341357 QQOCMGCWAWBRTD-UHFFFAOYSA-N 412.248 2.295 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)Cn3nc(C)c(C)c3C)CC2)cc1 4988389 HWTGNEKQDLKPGH-MRXNPFEDSA-N 418.563 2.286 0 40 HEAB C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccco1 5206036 CIGIDWTYNLYNRF-KRYHZZBUSA-N 413.499 2.449 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4ccccc4n3)CC2)cc1 5823835 ISJWMYORUFKHPR-UHFFFAOYSA-N 411.483 2.390 0 40 HEAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3=NNC(=O)CC3)ccc2C)cc1 5881833 ZJSJMRKCLXVHLL-UHFFFAOYSA-N 416.459 2.009 0 40 HEAB CCn1cc(C(=O)N[C@@H](C)C(=O)NCCC(C)C)c(=O)c2cc3c(cc21)OCO3 6759434 POZSEFGJGSWJFU-ZDUSSCGKSA-N 401.463 2.031 0 40 HEAB COc1ccc(CCN2C(=O)C[C@H](Nc3cc(C(=O)O)ccc3C)C2=O)cc1OC 6831547 AFMPTKINLLINON-KRWDZBQOSA-N 412.442 2.493 0 40 HEAB C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)C1=O 7738052 IXBYVNDQCQGJCB-HSZRJFAPSA-N 421.453 2.396 0 40 HEAB CC(=O)c1ccc(C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)s1 8156043 ONJUCWKCKXRPEA-INIZCTEOSA-N 400.456 2.217 0 40 HEAB Cc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2C)cc1 8754989 GTKWKEZOUOTVKF-CQSZACIVSA-N 411.549 2.466 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1 8953409 VIMALJNKMQNROC-CYBMUJFWSA-N 422.441 2.385 0 40 HEAB COc1ccc(-c2nnc3n(Cc4cccc(C)c4)c4c(=O)[nH]c(=O)n(C)c4n23)cc1 9827682 RDUVLTQDMLDYLB-UHFFFAOYSA-N 416.441 2.103 0 40 HEAB COc1ccc(N(CC(=O)N2c3ccccc3C[C@H]2C)S(C)(=O)=O)cc1OC 10449778 WLAZKGHUHAYZFT-CQSZACIVSA-N 404.488 2.448 0 40 HEAB COc1ccc(CCC(=O)NCCS(=O)(=O)N2CCc3ccccc3C2)cc1 10705003 DIYMOEUKAXCMDS-UHFFFAOYSA-N 402.516 2.132 0 40 HEAB Cc1ccc(C)c(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)c1 11858267 OHOWVMCLUFJRIR-UHFFFAOYSA-N 408.501 2.479 0 40 HEAB COc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)n2C 12139807 XVJJHBULTGNXPH-VHEBQXMUSA-N 405.501 2.240 0 40 HEAB COCCn1c(=O)c2c(nc3n(-c4cccc(Cl)c4)c(C)c(C)n23)n(C)c1=O 12373970 PJGFIDTYXBDWAM-UHFFFAOYSA-N 401.854 2.055 0 40 HEAB COCCNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1 12787010 OAEZHZHYIQOKLZ-UHFFFAOYSA-N 403.504 2.464 0 40 HEAB Cc1cc(NC(=O)[C@@H](C)n2nc(C)c(S(=O)(=O)N(C)Cc3ccco3)c2C)no1 12809471 BCDADIGTRSPTSJ-CQSZACIVSA-N 421.479 2.410 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1c(CC)noc1C 12906020 DOKWXSFHGMDOJM-UHFFFAOYSA-N 423.491 2.217 0 40 HEAB COCCN(CC(=O)Nc1ccc(F)c(F)c1F)Cc1nc2ccccc2c(=O)[nH]1 13032151 HPWGSOHKRDDAAB-UHFFFAOYSA-N 420.391 2.428 0 40 HEAB Cc1cc(=O)oc2cc(OCC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)ccc12 13039641 HHMHIDMZQRTDQV-OAHLLOKOSA-N 407.488 2.152 0 40 HEAB biogenic O=C(O)[C@@H]1Sc2[nH]c(=O)sc2[C@H]2c3cc(Br)ccc3OC(=O)[C@H]12 13639093 YADKFDAQGLEUEA-OYNCUSHFSA-N 414.258 2.425 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC[C@@H](C(F)(F)F)C1 16962311 ALZODRSYBVLCJA-CQSZACIVSA-N 420.453 2.430 0 40 HEAB COc1cccc(-c2cnc(N(C)C)nc2[C@@H]2CCCN2S(=O)(=O)N(C)C)c1 19689707 OXZLWJFLTLEKKL-KRWDZBQOSA-N 405.524 2.162 0 40 HEAB Cc1ncc(C(=O)NCc2ccccc2)c(CCNS(=O)(=O)c2ccccc2)n1 19697214 TURSQSJUWAWRLN-UHFFFAOYSA-N 410.499 2.236 0 40 HEAB Cc1cc(NC(=O)c2ccc3c(c2)ncn3C)ccc1NC(=O)CN1CCOCC1 19718435 AYBKGEAIANLWSI-UHFFFAOYSA-N 407.474 2.405 0 40 HEAB Cc1nc([C@H]2CCCN(C(=O)CN3CCOCC3)C2)ncc1C(=O)Nc1ccccc1 19765126 WSHNGNBDCTUFQG-SFHVURJKSA-N 423.517 2.076 0 40 HEAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN2CCOCC2)cc1O 22089450 DTTLBVJEZZPGJE-MRXNPFEDSA-N 401.488 2.472 0 40 HEAB CCc1nc2sc([C@H](c3ccc(OC)cc3)N3CCC(C(N)=O)CC3)c(O)n2n1 22853807 PKHQFFAUQURQPZ-INIZCTEOSA-N 415.519 2.354 0 40 HEAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)NCC1(c2ccccc2)CC1 23113478 XNLSTEBBXOJEOH-UHFFFAOYSA-N 401.484 2.470 0 40 HEAB COc1ccccc1C(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1 31751709 ICNSLCJJLHUPLN-UHFFFAOYSA-N 408.501 2.086 0 40 HEAB CCCn1c(CCC(=O)N(C)OC)nc2cc(S(=O)(=O)N(CC)CC)ccc21 32320337 OQFMZYCKMHJOKU-UHFFFAOYSA-N 410.540 2.429 0 40 HEAB CN(C)C(=O)[C@@H](OC(=O)c1ccc(N2CCCS2(=O)=O)cc1)c1ccccc1 32829074 OPLQWDNSDIWYNL-SFHVURJKSA-N 402.472 2.213 0 40 HEAB CCCn1nc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)ccc1=O 36822037 BUWCAJPWCMURTG-UHFFFAOYSA-N 424.910 2.344 0 40 HEAB C[C@H]1CN(S(=O)(=O)CCNC(=O)C2(c3ccc(F)cc3)CCCC2)C[C@@H](C)O1 40090779 RMGQKYWBSALCML-IYBDPMFKSA-N 412.527 2.193 0 40 HEAB COc1ccc(C)cc1CN1CCN(S(=O)(=O)c2ccc(CC(=O)O)s2)CC1 49592571 PMPZCIQBXCOXDE-UHFFFAOYSA-N 424.544 2.199 0 40 HEAB COc1ccc(-c2noc(CN3CCN(Cn4ncc(C(C)=O)c4C)CC3)n2)cc1 58130041 BQKMKDZPCPYVRL-UHFFFAOYSA-N 410.478 2.228 0 40 HEAB Cc1cc(CN2CCSCC2)ccc1NC(=O)C1CCN(S(C)(=O)=O)CC1 58154693 XMLBTNKWSIZBDL-UHFFFAOYSA-N 411.593 2.154 0 40 HEAB Cc1nc(C)n(CCC(=O)N[C@H]2C[C@]3(CCC(=O)N(C)CC3)Oc3ccccc32)n1 72327782 ZSTHPMGXIAREDB-PGRDOPGGSA-N 411.506 2.306 0 40 HEAB CN(C)C(=O)[C@H]1CN(Cc2cccc(F)c2F)C[C@@]12COc1ccccc1C(=O)N2 72334338 WLWCSEUDPCQDRF-OPAMFIHVSA-N 415.440 2.046 0 40 HEAB C[C@H](NC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)C(=O)N1CCOCC1 72404967 WYMRNLZQHBBZOU-ZDUSSCGKSA-N 415.321 2.072 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1 89634966 SAYXAYQVWFXEAM-UHFFFAOYSA-N 409.458 2.218 0 40 HEAB FC(F)(F)c1cc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)n2ncnc2n1 89866487 HAHVOFQZEZUAAR-UHFFFAOYSA-N 402.384 2.342 0 40 HEAB C[C@@H](NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C)[C@H]1C[C@H]2CC[C@H]1C2 108876457 VURUUZFRBGNENC-UKTARXLSSA-N 422.576 2.254 0 40 HEAB CS(=O)(=O)N[C@H](CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1 225947246 KGHXYYVXIIVPCB-LJQANCHMSA-N 405.495 2.155 0 40 HEAB Cn1nccc1CCC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(N)=O)C1 257233546 GPRIETOOGDIBKG-KSSFIOAISA-N 404.898 2.178 0 40 HEAB CC1CCN(C(=O)CN(Cc2ccc(Br)cc2)S(C)(=O)=O)CC1 408620043 JGYDZEZGYHNKCJ-UHFFFAOYSA-N 403.342 2.469 0 40 HEAB CCC1(CC)[C@@H](OC)C[C@@H]1N(C)C(=O)CNS(=O)(=O)c1ccc2c(c1)COC2 532534910 VOOOYFHXRKFSJH-ROUUACIJSA-N 410.536 2.047 0 40 HEAB Cc1oc(S(N)(=O)=O)cc1C(=O)N1CCc2c(Br)ccc(F)c2C1 540620511 AKRKPVZMAAHMIG-UHFFFAOYSA-N 417.256 2.336 0 40 HEAB O=S1(=O)C=C[C@H](NC(=S)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)C1 575423290 OXPSJVGHKQHEQB-NSHDSACASA-N 409.514 2.178 0 40 HEAB O=C(Cc1ccc(Cl)cc1)N1C[C@@H](O)[C@](O)(CNCCCc2ccccc2)C1 585291044 IHOAYQIZCQLUJK-IRLDBZIGSA-N 402.922 2.039 0 40 HEAB Brc1cnc(N2CCN(c3ncnc4c3ncn4C3CC3)CC2)nc1 1888903771 YHQCIOORUXCUCB-UHFFFAOYSA-N 401.272 2.040 0 40 HEAB O=C(CSc1n[nH]c(=O)[nH]c1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 1792202 HBGNLGDROSUSDO-UHFFFAOYSA-N 416.846 2.073 0 40 HEAB O=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)NC[C@H]1CCCO1 2719948 SGQCUSQOARMTKG-CQSZACIVSA-N 421.519 2.407 0 40 HEAB O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3317182 OWLQILLNSWZVFU-UHFFFAOYSA-N 423.878 2.315 0 40 HEAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)c3ccccc3)cc2C1=O 3338426 NBBIPRCIJPYSMU-UHFFFAOYSA-N 410.426 2.139 0 40 HEAB CC(C)C[C@@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O 4017027 TZGQBIROOYDXCQ-SJORKVTESA-N 407.511 2.113 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2-c2nnn(CC)n2)cc1 4217923 NBINAPKEBRORKE-UHFFFAOYSA-N 401.448 2.338 0 40 HEAB COc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1C 4944011 NMBQBYRZDYAYGS-UHFFFAOYSA-N 420.487 2.042 0 40 HEAB COc1ccc(CC(=O)N[C@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2)cc1OC 5221716 YTHNXZCVSJBFFR-HNNXBMFYSA-N 414.458 2.185 0 40 HEAB O=C(OC[C@H](OC(=O)c1ccccc1)[C@@H]1OCO[C@@H]2COCO[C@H]12)c1ccccc1 5249530 SQYGQEIDLSDFPU-FYQPLNBISA-N 414.410 2.183 0 40 HEAB CC(=O)c1ccc(NC(=O)COC(=O)/C(=C/c2ccccc2)n2nnnc2C)cc1 6180030 HWEVOGVWQZFCOC-UNOMPAQXSA-N 405.414 2.364 0 40 HEAB CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)OCC(=O)NCC(F)(F)F 6464787 PESQKUBYDOSUDB-CYBMUJFWSA-N 406.426 2.068 0 40 HEAB COc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1S(N)(=O)=O 6561719 SVFKBLDOMZSPME-UHFFFAOYSA-N 414.487 2.457 0 40 HEAB COc1ccc(C(=O)N[C@H](C)c2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1 7304365 ZVYNBGVIRSWNDH-CQSZACIVSA-N 422.478 2.346 0 40 HEAB Cc1cc(=O)n2nc(COC(=O)c3ccc(OC[C@H]4CCCO4)cc3)sc2n1 7464225 BAXRQDHZMLQDJQ-OAHLLOKOSA-N 401.444 2.374 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1 7728406 JSKZERHGZKYZOX-INIZCTEOSA-N 417.487 2.355 0 40 HEAB O=C(CSc1nc(-c2cccs2)n[nH]1)NC(=O)[C@H]1COc2ccccc2O1 8230793 PIIBDXIPBHTQST-GFCCVEGCSA-N 402.457 2.108 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1C 8379464 KKVGIRQDLLZGEV-UHFFFAOYSA-N 403.504 2.289 0 40 HEAB CC[C@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(OC)nc1 9365692 MYHVXUHKBIPGIZ-YVEFUNNKSA-N 402.476 2.182 0 40 HEAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCC[C@H](C(F)(F)F)C1 10286955 RVXFLPPEKLNAGK-AWEZNQCLSA-N 406.426 2.122 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)cc1 10749367 KREDYYGXEFHXGM-UHFFFAOYSA-N 416.499 2.189 0 40 HEAB Cc1noc(C)c1CCC(=O)N1C[C@H]2CCc3c(nc(N4CCCC4)[nH]c3=O)[C@H]2C1 12120103 SKRUWJQPMUGTPG-QAPCUYQASA-N 411.506 2.096 0 40 HEAB O=C1NC2(CCN(C(=O)[C@@H]3CC(=O)N(c4ccc(F)cc4)C3)CC2)Oc2ccccc21 12145783 HOUPJPGPLRPSSM-OAHLLOKOSA-N 423.444 2.320 0 40 HEAB COc1ccc(NC(=O)c2cc(C3CC3)n([C@H]3CCS(=O)(=O)C3)n2)c(OC)c1 12229720 ZNAQBKYOARSGBX-ZDUSSCGKSA-N 405.476 2.390 0 40 HEAB CN(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1 12611507 YDXKVVCFPFXSQS-UHFFFAOYSA-N 401.532 2.340 0 40 HEAB C[C@H](SCc1ccc(C(=O)O)cc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 12779030 NFUIDZMUYLHLBI-ZDUSSCGKSA-N 422.528 2.013 0 40 HEAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CCNC(=O)c2cccs2)c1C 12994715 FPYQVUNUYDMTTD-UHFFFAOYSA-N 409.533 2.374 0 40 HEAB CCc1ccccc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)NC)cc2)CC1=O 13068789 XDKMUYQROXYPGF-OAHLLOKOSA-N 401.488 2.149 0 40 HEAB O=C([C@H]1CN(C(=O)c2ccc(-n3cnnn3)cc2)c2ccccc2O1)N1CCCCC1 14181047 MVDCFGMOSZAYLR-HXUWFJFHSA-N 418.457 2.083 0 40 HEAB Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)Nc1nncs1)CC1(CCN(C)CC1)O2 19218455 QFOJTCGYIXAAKI-AWEZNQCLSA-N 415.519 2.173 0 40 HEAB COCCn1nnnc1[C@@H](c1ccccc1OC)N1CCN(c2ccccc2)CC1 19594128 DCIXJBDZGCQOMC-OAQYLSRUSA-N 408.506 2.240 0 40 HEAB Cn1c(-c2ccc(F)cc2)cnc1NC(=O)CCc1ccc(S(N)(=O)=O)cc1 19661122 HCFCUCNXAFHJPC-UHFFFAOYSA-N 402.451 2.445 0 40 HEAB Cc1ccc([C@H](CNC(=O)Cn2c(C)nc3ccccc3c2=O)N2CCOCC2)cc1 19715247 BWEXQAOUQWRFDL-QFIPXVFZSA-N 420.513 2.203 0 40 HEAB COCCNC(=O)c1cc([C@@H]2CCN(C(=O)c3cccnc3N)C2)nc2ccccc12 19761507 AFIYMGOUUNJVQY-OAHLLOKOSA-N 419.485 2.218 0 40 HEAB CN(C(=O)C1=CC(c2ccc3c(c2)OCO3)=NS(=O)(=O)N1C)C1CCCCC1 20219979 OQJUSAPMLQYEPH-UHFFFAOYSA-N 405.476 2.070 0 40 HEAB CSCC[C@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12 20517776 KRMINIISJISQMD-PZTGFMGMSA-N 417.506 2.242 0 40 HEAB O=c1[nH]c(CN(Cc2nnnn2-c2ccccc2)C[C@H]2CCCO2)nc2ccccc12 21332648 QOOWRMNJULEADV-QGZVFWFLSA-N 417.473 2.080 0 40 HEAB C[C@@H]1C(=O)N(CC(=O)N(C)C[C@@H]2COc3ccccc3O2)C(=O)N1c1ccccc1 22613828 ZXZITXMKVGCROC-NVXWUHKLSA-N 409.442 2.142 0 40 HEAB O=C(O)CN1C(=O)[C@H]2Sc3nc(O)sc3[C@H](c3ccc(Cl)cc3)[C@H]2C1=O 32594543 AOTJPGXGSHSBPE-FOGDFJRCSA-N 410.860 2.178 0 40 HEAB O=C(NCCC(=O)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1)c1cccs1 32721793 XDUOMVMSBWKUEG-CYBMUJFWSA-N 412.558 2.145 0 40 HEAB CC(=O)c1ccccc1OCCN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21 32805939 HUEPJPGDAILEGQ-JOCHJYFZSA-N 410.470 2.394 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)NC3CCCCCC3)CC2)cc1 35268845 CYFJBALXCIEYLA-QGZVFWFLSA-N 423.579 2.229 0 40 HEAB Oc1nc(Cn2nnc(-c3ccccc3)n2)nc2c1nnn2Cc1ccccc1Cl 35311671 MIBMSFDKSKDIPO-UHFFFAOYSA-N 419.836 2.330 0 40 HEAB CCOc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 44933899 XPTWDRBNNQOSGU-LIRRHRJNSA-N 404.488 2.490 0 40 HEAB NC(=O)c1ccc(-c2nnn(C[C@@H](O)COc3cc(Cl)ccc3Cl)n2)cc1 45860770 WYNDPWUEXDOHBP-CYBMUJFWSA-N 408.245 2.186 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)Cc2ncc(C(=O)O)c(N3CCCCC3)n2)cc1 49469258 GSHCEKAIDIFUKW-UHFFFAOYSA-N 404.492 2.294 0 40 HEAB CCOC(=O)[C@H]1CCCN(CC2=C(C(=O)OC)[C@H](c3ccc(C)cc3)NC(=O)N2)C1 51318324 UILJAMLNYWBFCL-LPHOPBHVSA-N 415.490 2.051 0 40 HEAB O=C(CCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)N[C@@H]1CSC[C@H]1O 54360995 QPOKCRFDNCYMOW-HBMOZRESSA-N 412.920 2.359 0 40 HEAB O=C([C@@H]1C[C@H]1c1cccnc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 57993034 IZAVDLODVJWJNS-JKSUJKDBSA-N 405.907 2.372 0 40 HEAB COc1ccccc1-n1ccn(CC(=O)N[C@H](C)CCc2ccccc2)c(=O)c1=O 67256370 RKJSHAGMFDQTJE-QGZVFWFLSA-N 407.470 2.145 0 40 HEAB CCN(CC)S(=O)(=O)N1CCC[C@H](c2cc(-c3cnc(N)nc3)cc(C)n2)C1 72353629 ZQYOVVGDZBDWKV-HNNXBMFYSA-N 404.540 2.195 0 40 HEAB CNC(=O)[C@]1(Cc2ccc(-c3ccc(F)cc3)cc2)CN(C(=O)CCOC)CCO1 72389317 SBISCYQRNDGNTQ-QHCPKHFHSA-N 414.477 2.415 0 40 HEAB COc1cccc(NC(=O)C(=O)[C@@H](C(C)=O)c2nc3ccc(Cl)cc3[nH]c2=O)c1 73274851 DIYOZQSDQNTJCS-INIZCTEOSA-N 413.817 2.466 0 40 HEAB CN1CCN(C2(C(=O)N3CCC(NC(=O)c4ccc(F)cc4)CC3)CCCC2)CC1 95405497 CVOQCBCWLZTMAH-UHFFFAOYSA-N 416.541 2.107 0 40 HEAB COCCN(CCNC(=O)CNC(=O)c1ccc(C)c(C)c1)C(=O)OC(C)(C)C 95454113 DQHMQSZYJFIIQH-UHFFFAOYSA-N 407.511 2.033 0 40 HEAB CCCCOCC(=O)NC[C@H](NC(=O)COCCCC)c1ccc2c(c1)OCCO2 95456319 XTYUDTMDBBPZQC-SFHVURJKSA-N 422.522 2.365 0 40 HEAB COc1cc(C(=O)Nc2nc3[nH]c(-c4ccccc4)cc(=O)n3n2)cc(OC)c1OC 102541119 WRLWMGGAPYDLOY-UHFFFAOYSA-N 421.413 2.363 0 40 HEAB CC(C)c1nc(Cc2ccc(NC(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)cc2)no1 222559376 NFILUABRRUPQPF-OAHLLOKOSA-N 406.508 2.394 0 40 HEAB CCN(c1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1)S(=O)(=O)c1ccccc1 224359553 BQILYFLMJLWVGV-UHFFFAOYSA-N 415.515 2.239 0 40 HEAB Cc1noc(C)c1CC(=O)N1CCC[C@H](Cc2n[nH]c(=O)n2-c2ccccc2F)C1 225550957 ALQLXHBRIKVIFH-OAHLLOKOSA-N 413.453 2.328 0 40 HEAB C[C@@H]1CCCN(Cc2ccc(CNC(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)C1 245224976 JKOAALIAIJEOTA-WDIUULMDSA-N 421.541 2.342 0 40 HEAB C[C@]12CC[C@@H](CNC(=O)CN3CCOCC3)[C@H](O)[C@](C)(C[C@@H](c3ccccc3)C1)O2 257250296 JLYMUAJZCFJVRS-HPGPFUFHSA-N 416.562 2.317 0 40 HEAB CCOCCOc1ccc(CNC[C@@]2(O)CCCN(c3cc(NC)ncn3)C2)cc1 585270037 CJAZMLCTIBGXSW-QFIPXVFZSA-N 415.538 2.055 0 40 HEAB COc1ccc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@H](n3cc(-c4ccccc4)cn3)[C@H]2O)cc1 952844938 VNJCESFXRILWKN-FWKCKQQBSA-N 407.470 2.374 0 40 HEAB biogenic,in-vitro O=C(CC1(N2Cc3ccccc3C2=O)CCN(Cc2ccccc2)CC1)NCCO 1565524792 NTKUPNKWYBXVGE-UHFFFAOYSA-N 407.514 2.176 0 40 HEAB COc1ccc(CC(=O)N2CCC3(CC2)CC(C(=O)NC2CCC2)=NO3)cc1F 1565555787 HSINNXLLMKOZNX-UHFFFAOYSA-N 403.454 2.183 0 40 HEAB CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2096320 UPLKHHPGLRIOGG-AABGKKOBSA-N 422.529 2.115 0 40 HEAB biogenic CCOC(=O)N1CCN(C(=O)CSc2nnc(COc3ccccc3)o2)CC1 4922043 SXNDKSAUNNXFHV-UHFFFAOYSA-N 406.464 2.041 0 40 HEAB CCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cc(OC)ccc2OC)n(C)c1=O 5252047 RLAHDLMFTYRUEN-ZDUSSCGKSA-N 413.478 2.112 0 40 HEAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NC[C@@H]1CCCO1 6610079 YMWYCVJYIHQLEE-INIZCTEOSA-N 416.499 2.355 0 40 HEAB CN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)COc2ccccc2)s1 6818300 JFUXWYQOLXGSJF-UHFFFAOYSA-N 404.473 2.381 0 40 HEAB COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCC(=O)N2CCc3ccccc32)cc1 7737338 GXGURPXLTAUDHX-ONOODXEBSA-N 408.454 2.346 0 40 HEAB O=C([C@H]1CN(C(=O)c2cccc(-n3cnnn3)c2)c2ccccc2O1)N1CCCCC1 8133239 GVMDTVWYYBVKRJ-HXUWFJFHSA-N 418.457 2.083 0 40 HEAB CCc1ccc(OCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 8164410 QWDWLUNYGQVDJT-UHFFFAOYSA-N 402.516 2.302 0 40 HEAB O=C(COc1ccc(F)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1 8708243 XIISADXKTJNSOS-UHFFFAOYSA-N 412.870 2.391 0 40 HEAB CC(=O)Nc1ccc(NC(=O)Cn2nc(Br)nc2Br)cc1 9095722 SDLCCGHINJMYAS-UHFFFAOYSA-N 417.061 2.400 0 40 HEAB CCn1c(CNC(=O)[C@@H](C)NS(=O)(=O)c2ccc(OC)cc2)nc2ccccc21 9156943 GOBCPUMPORRLDL-CQSZACIVSA-N 416.503 2.048 0 40 HEAB O=C(Cc1cccs1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 9851812 OZMLSAOGQMPTGE-UHFFFAOYSA-N 419.514 2.222 0 40 HEAB CN(C)S(=O)(=O)N1CCC(C(=O)NCCSCc2cccc(Cl)c2)CC1 10434007 HLEXABAOFNJBTC-UHFFFAOYSA-N 420.000 2.208 0 40 HEAB CC[C@H]1Oc2ccc(C(=O)c3ccco3)cc2N(CC(=O)N[C@@H](C)COC)C1=O 12241958 VVBXTYDBRUEMSK-XJKSGUPXSA-N 400.431 2.166 0 40 HEAB Cc1nc(CCNCc2cccc(OC[C@@H](O)CN3CCC(O)CC3)c2)sc1C 12440072 ZJCYSKJDTUDZSZ-FQEVSTJZSA-N 419.591 2.289 0 40 HEAB CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc(F)cc1 12947430 HZYHDNHLYZVGCZ-SFHVURJKSA-N 403.479 2.248 0 40 HEAB COc1ccc(-c2cc(=O)n(CC(=O)N3CCN(c4ccccc4F)CC3)cn2)cc1 13807137 WNPYASOOLLUGPX-UHFFFAOYSA-N 422.460 2.407 0 40 HEAB O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1ccccc1C(=O)NC1CC1 16046623 SPBAXXODAOECFT-UHFFFAOYSA-N 405.410 2.216 0 40 HEAB COc1cc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)cc(OC)c1OC 17083170 ABUBLKPOCKGLKR-UHFFFAOYSA-N 405.476 2.460 0 40 HEAB Cc1nc([C@H]2CCCCN2C(=O)CN(C)C)nc2c1CCC(=O)N2Cc1ccccn1 19696052 MMTYHAZWTCRXCW-LJQANCHMSA-N 422.533 2.275 0 40 HEAB Cc1ncsc1C(=O)N(C)Cc1nc([C@H]2CC(=O)N(C(C)C)C2)cc(N(C)C)n1 19697419 WZGVDGQRZXKILY-AWEZNQCLSA-N 416.551 2.304 0 40 HEAB Cn1cnc(S(=O)(=O)N2CC[C@@H](c3cc(COc4cccc(F)c4)[nH]n3)C2)c1 19704279 JJXAWHFNOYBQAF-CYBMUJFWSA-N 405.455 2.040 0 40 HEAB COc1ccc(-n2c(SCC(N)=O)nc3sc4c(c3c2=O)CCN(C)C4)cc1 19939824 YZVYYZUEYZGQOE-UHFFFAOYSA-N 416.528 2.021 0 40 HEAB CCOc1cccc(N(CC(=O)Nc2ccc(C(=O)OC)cc2)S(C)(=O)=O)c1 22383133 KBQNUCZSMQKVBJ-UHFFFAOYSA-N 406.460 2.277 0 40 HEAB CCOc1ccc(CN2CCN(C(=O)[C@@H]3CS[C@]4(C)CCC(=O)N34)CC2)cc1 26635263 XYZJEZQUALKLCQ-GHTZIAJQSA-N 403.548 2.184 0 40 HEAB O=C(c1c[nH]nc1-c1ccccc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 29050286 YANNJQXKGIJFNO-UHFFFAOYSA-N 420.498 2.104 0 40 HEAB Cc1cccc(N2CCN(C(=O)COCc3nc4ccccc4c(=O)[nH]3)CC2)c1C 30635257 AMSQYYJXXOABPH-UHFFFAOYSA-N 406.486 2.405 0 40 HEAB O=C(CN1CCN(C(=O)c2cccc(OCc3ccc(F)cc3)c2)CC1)NC1CC1 35308118 DXLZDEUJWUTIBZ-UHFFFAOYSA-N 411.477 2.441 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)NCCCN2CCCCCC2=O)C(C)C)cc1 36702788 YVXGQTRZZBBGIX-FQEVSTJZSA-N 423.579 2.207 0 40 HEAB COc1nn(C)cc1C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 38555046 XPZSTZKMQAVPJP-MRXNPFEDSA-N 420.535 2.100 0 40 HEAB CNc1c(O)nc(=O)n(Cc2ccccc2)c1NS(=O)(=O)c1ccc(C)c(C)c1 40039969 KGHMUNKXQBBISU-UHFFFAOYSA-N 414.487 2.457 0 40 HEAB CN(C(=O)[C@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl)[C@H]1CCS(=O)(=O)C1 40074025 PNFAWBSNTNRCIO-SWLSCSKDSA-N 419.330 2.244 0 40 HEAB C[C@@H](C(=O)Nc1cccc(F)c1)N1CCN(C[C@H](O)c2ccc3c(c2)OCO3)CC1 48237577 YEAFPXIHGIYSNM-KXBFYZLASA-N 415.465 2.233 0 40 HEAB CCN(CC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O)Cc1ccc(Cl)s1 57383417 RICLJPPTLRGKQX-UHFFFAOYSA-N 412.943 2.205 0 40 HEAB CCNC(=O)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccc(OC)cc2)cc1 67896371 XVCGHAFHGFCZKB-TZIWHRDSSA-N 413.474 2.298 0 40 HEAB biogenic,in-vitro CCN1CCN(C(=O)CNC(C)=O)[C@H](Cc2ccccc2-c2cccc(C)c2)C1=O 72351619 NZMDFLPKUNAWIF-JOCHJYFZSA-N 407.514 2.400 0 40 HEAB CCc1nn(C)c(Cl)c1CNC[C@@H]1CN(C(=O)c2ccccc2)[C@H]2CCN1C2 95981153 IFJGJLNEKODEKG-DLBZAZTESA-N 401.942 2.324 0 40 HEAB O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(CCc2ccccc2)n1 96116114 AFPRDWSMLMUOPJ-KRWDZBQOSA-N 418.457 2.059 0 40 HEAB biogenic COCCN1CC[C@H](c2nnc3ccc(C(=O)NCc4cccc(OC)c4)cn23)C1 96267478 YPEKJGILYBMGDH-KRWDZBQOSA-N 409.490 2.104 0 40 HEAB O=C(NCc1cccnc1)[C@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1 96343954 OXYANONLRVSSMG-LBPRGKRZSA-N 414.263 2.390 0 40 HEAB O=c1c(CN2CCN(c3cccc(Cl)c3)CC2)coc(O)c1CN1CCOCC1 101373717 VTWRDCVTJZVHIN-UHFFFAOYSA-N 419.909 2.153 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21)Nc1cccc(Cl)c1 101387942 IHZJRGWYGHJROO-JKSUJKDBSA-N 401.785 2.411 0 40 HEAB COc1ccc(CNC(=O)[C@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)cc1 220332309 FRNFDVUGJALLGQ-HNNXBMFYSA-N 406.504 2.483 0 40 HEAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N(C)C)cc2C)cc1OC 223049825 QNHOIJAPHHIADW-UHFFFAOYSA-N 408.476 2.280 0 40 HEAB CC(C)Sc1nnc(NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)s1 223966790 YQGLMFRDLMNGMS-UHFFFAOYSA-N 408.556 2.285 0 40 HEAB COc1ccccc1CNC(=O)[C@@H](C)NS(=O)(=O)c1cc(Cl)ccc1OC 408623840 QARFDTKMHCECLB-GFCCVEGCSA-N 412.895 2.340 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CNC(=O)CNC(=O)OCc1ccccc1 409003792 UXVYCCVWCXIGGE-UHFFFAOYSA-N 405.838 2.330 0 40 HEAB O=C(O[C@H]1C(=O)N(c2cccnc2)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 409301962 DQFDPWDUQLLEBU-RTBURBONSA-N 416.389 2.406 0 40 HEAB NC(=O)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2 518629178 JMWFXROKARIUEW-WNZYQOIOSA-N 411.546 2.312 0 40 HEAB COc1ccc(-c2csc(NC(=S)N[C@@H]3C=CS(=O)(=O)C3)n2)cc1OC 575424725 WERFZKBOZIQWHG-LLVKDONJSA-N 411.530 2.424 0 40 HEAB CCc1cc(C(=O)N2CCO[C@@](COc3ccc(Cl)c(C)c3)(CC(N)=O)C2)no1 585287569 ZAGCZWABTXGVHU-FQEVSTJZSA-N 421.881 2.364 0 40 HEAB O=c1c2ccccc2n(Cc2nc(-c3ccc4c(c3)OCO4)no2)c(=O)n1C1CC1 1775965583 DZTMKJUQTNVZRO-UHFFFAOYSA-N 404.382 2.325 0 40 HEAB COc1ccc(-c2ncnc(N3CC(N(C)C(=O)c4cc(C)nn4C)C3)c2F)cc1 1775974855 TWWLYLGEZFXSNZ-UHFFFAOYSA-N 410.453 2.294 0 40 HEAB O=C(NC[C@@H]1CCCO1)[C@H]1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1 1347078 YDUCVENTETXRGN-ZFWWWQNUSA-N 420.453 2.401 0 40 HEAB C[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc(F)c(F)c1 2092092 MDHMFQLJCYZIRM-MJBXVCDLSA-N 416.428 2.282 0 40 HEAB biogenic CCCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O)ccc12 2126056 HFQPJSWAWCUYGF-DOMZBBRYSA-N 419.430 2.255 0 40 HEAB biogenic C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)C(=O)NC(N)=O 3420350 BFYWDYXQADRTGM-GWCFXTLKSA-N 409.899 2.453 0 40 HEAB COCCn1c(C)cc(C(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)c1C 3433135 DZMVEEBRYYEFAC-UHFFFAOYSA-N 412.442 2.164 0 40 HEAB CCOC(=O)CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1CC 4301399 BDGZLQXSNRMVIX-UHFFFAOYSA-N 412.899 2.302 0 40 HEAB COc1ccccc1C(=O)N/C(=C\c1ccc2c(c1)OCO2)C(=O)N1CCOCC1 4844224 XHGDUKJMVSXFHL-ATVHPVEESA-N 410.426 2.054 0 40 HEAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cccc(F)c1 6955715 JKDQFSHTQLCKBB-UHFFFAOYSA-N 409.458 2.080 0 40 HEAB C[C@@H](OC(=O)Cn1cc(C(F)(F)F)ccc1=O)C(=O)Nc1ccc2c(c1)OCO2 7777394 RDSGCBFDOMUVEJ-SNVBAGLBSA-N 412.320 2.166 0 40 HEAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O 8312205 YWZXQQPQFUQZKR-PEBXRYMYSA-N 406.442 2.218 0 40 HEAB O=C1Nc2ccccc2S[C@@H]1Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9282986 RJROCBBQFXMIBM-SFHVURJKSA-N 423.491 2.329 0 40 HEAB COc1ccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)cc1C(=O)N1CCOCC1 10449915 JXEZNBOXDIDQRK-HNNXBMFYSA-N 416.499 2.308 0 40 HEAB CCN(C(=O)[C@H](C)OC(=O)c1csc2c1CC[C@H](C)C2)[C@@H]1CCS(=O)(=O)C1 11516742 QAEOZZIYDOGILO-MELADBBJSA-N 413.561 2.454 0 40 HEAB C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)cc2)C1=O 11904166 KTMNGDWBDSMALZ-UONOGXRCSA-N 420.512 2.139 0 40 HEAB CCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C 12231972 QZCPFFQOKOOCCP-UHFFFAOYSA-N 410.453 2.215 0 40 HEAB O=C1C[C@@H](C(=O)Nc2ccc(Cl)cc2)c2c(nc(N3CCCCC3)[nH]c2=O)N1 12409136 ZEMUEADLNHNXNV-CYBMUJFWSA-N 401.854 2.478 0 40 HEAB Cc1ccc(N2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)NC4CC4)c3)CC2=O)cc1 12824362 BLQDFKUINPKXPF-HNNXBMFYSA-N 413.499 2.427 0 40 HEAB COc1ccc(C(=O)NCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1OC 13721313 QWKZMIBQTPPUSY-UHFFFAOYSA-N 405.414 2.056 0 40 HEAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 16024487 HLDAZIGKCCKODR-JVTRTEKTSA-N 403.482 2.448 0 40 HEAB CCOC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 16034838 OTESCDJKWZHHPU-NMLBUPMWSA-N 419.437 2.137 0 40 HEAB COc1ccc(C(=O)N2CCC[C@H](C(=O)NCC(=O)NC(C)C)C2)c2ccccc12 17810273 CYCHKKLZOCAJSV-INIZCTEOSA-N 411.502 2.341 0 40 HEAB Cc1ccc(C(=O)N2Cc3nc4cc(-c5ccc(F)cc5)nn4c(O)c3C2)c(=O)[nH]1 19131457 MMVAJUVRSVFAKA-UHFFFAOYSA-N 405.389 2.394 0 40 HEAB COc1cc(CN2CCN(C(=O)c3ccnn3C(F)F)CC2)cc(OC)c1OC 19549834 UNUAEKKIVOLJMQ-UHFFFAOYSA-N 410.421 2.262 0 40 HEAB COCCc1nnc(NC(=O)C2CCC3(CC2)CNC(=O)c2ccccc2O3)s1 19593882 VQBITYVANUOWDT-UHFFFAOYSA-N 416.503 2.417 0 40 HEAB Nc1nnc(CC(=O)N2CCO[C@H](c3ccc(Cc4ccccc4F)cn3)C2)s1 19692233 QZFSXURQYMSMQB-KRWDZBQOSA-N 413.478 2.388 0 40 HEAB CS(=O)(=O)N1C[C@H](C(=O)NCCSCc2ccccc2)Oc2ccccc21 20046976 MZWCETBHKKBEKG-GOSISDBHSA-N 406.529 2.263 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)Cc2cc(-c3ccc(F)cc3F)on2)cc1 23127192 DETPQNKKBUDUTL-UHFFFAOYSA-N 421.425 2.169 0 40 HEAB O=C(CSc1nnc(N2CCN(C(=O)C3CC3)CC2)s1)Nc1ccccc1 23141591 GFYJCAAJIXDRBQ-UHFFFAOYSA-N 403.533 2.328 0 40 HEAB CCS(=O)(=O)N1CCC(NC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)CC1 24461701 JNXFLMCZWTWRIN-UHFFFAOYSA-N 422.547 2.200 0 40 HEAB O=C([C@@H]1CCCO1)N1CCN(Cc2cc(=O)n3c(-c4ccccc4)csc3n2)CC1 25685834 YYJUICPMOOSUNK-IBGZPJMESA-N 424.526 2.246 0 40 HEAB COC(=O)C1=C(CN2CCC(C)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 26455876 NGVUFVCNJMXYAK-IBGZPJMESA-N 403.479 2.217 0 40 HEAB CCC(CC)[C@@H](CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCOCC1 31560157 BGJIYMWYVPMHFY-GOSISDBHSA-N 412.552 2.263 0 40 HEAB Cc1cccc(N2CCN([C@H](C)C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2)c1C 32753282 JERMANAENVLXHE-HXUWFJFHSA-N 424.545 2.392 0 40 HEAB COC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccccc1 57414231 PQPSILUTOFINER-NRFANRHFSA-N 406.486 2.290 0 40 HEAB O=C(Cn1cnc2ccccc2c1=O)NCCOc1cccc(Br)c1 59851582 HMBCUZCEBAEQNQ-UHFFFAOYSA-N 402.248 2.354 0 40 HEAB O=C(NCc1ccc(OCc2ccccc2)cc1)C1CN(C(=O)c2cnccn2)C1 70809084 NLFVJKLGMIRIBZ-UHFFFAOYSA-N 402.454 2.444 0 40 HEAB COC(=O)c1cccc(C(=O)N2CCN(C(=O)c3cccc(C(=O)OC)c3)[C@H](C)C2)c1 84715026 RYCHKAQUQLYHKA-OAHLLOKOSA-N 424.453 2.247 0 40 HEAB CCOCCO[C@@H](C)C(=O)N(C)c1ccc(CNC(=O)[C@@H](C)OCCOCC)cc1 95451336 BHLREROCOQAMRA-MSOLQXFVSA-N 424.538 2.149 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1ccccc1 95482532 DFMLCRJJZLOZAE-QGZVFWFLSA-N 401.532 2.422 0 40 HEAB O=C(NCC(F)(F)F)c1ccc(NC(=O)N2CC[C@H](CN3CCOCC3)C2)cc1 95946250 FHXWJKGZNACMSB-CQSZACIVSA-N 414.428 2.165 0 40 HEAB CCN(CC)CCNC(=O)[C@H]1C[C@@H]2CC[C@@H]1C[C@@]21NC(=O)c2ccc(OC)cc2O1 100181612 LMFWRRWMWGNVMT-KEWOZMMASA-N 415.534 2.408 0 40 HEAB COC(=O)[C@@]1(CC(=O)N2CCCC2)C(=O)C[C@H]2CC[C@H]1N2Cc1ccc(F)cc1 100186446 RKJUGOOXKZJATC-JBYIUTFZSA-N 402.466 2.303 0 40 HEAB CCOC(=O)C1=NN(c2ccc(OC)cc2)[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12 100935199 GTCNFIYRHSJUQB-IEBWSBKVSA-N 423.425 2.001 0 40 HEAB CCc1nn2c(=O)cc(CSc3nnc(NC(=O)c4cccs4)s3)nc2[nH]1 102621410 XCTZWUGCPMGQOD-UHFFFAOYSA-N 419.517 2.438 0 40 HEAB C[C@@H]1[C@@H](NC(=O)COCC(=O)N2CCN(c3ccccc3F)CC2)CCC[C@H]1C 103203001 MUOGLZDEIGLLJJ-AOIWGVFYSA-N 405.514 2.432 0 40 HEAB COCCN1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)c1cccs1)N1c3ccccc3C=C[C@H]21 103458161 CSEZIKXGSARMAM-OQIJWPOYSA-N 408.479 2.463 0 40 HEAB COc1ccc(N([C@H](C)C(=O)Nc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1OC 220230918 ISLNOVVEYWDUIS-GFCCVEGCSA-N 422.459 2.226 0 40 HEAB CN(C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)c1ccccc1 222832897 TUJWDDBICNEXFE-UHFFFAOYSA-N 424.906 2.403 0 40 HEAB O=C(c1cc(=O)c2ccccc2o1)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1 225758846 CZMMABUJTOSTBM-UHFFFAOYSA-N 417.421 2.274 0 40 HEAB CC(=O)N1CCCN(C(=O)[C@@H]2C[C@H]3CC[C@H]2C[C@@]32NC(=O)c3ccccc3O2)CC1 247947862 PKJGNLOKRCDANF-MUCNXURCSA-N 411.502 2.022 0 40 HEAB NC(=O)c1ccc(-c2cccc([C@@H]3CN(CC(=O)N4CCCCC4)CCO3)n2)cc1 257235528 GYFKMWAFFQLYPT-NRFANRHFSA-N 408.502 2.233 0 40 HEAB CN1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)Cn1ccc(O)nc1=O)[C@H]2Cc1ccccc1 257238363 HKQBLCFJMRLXKF-VOSKCVMKSA-N 422.529 2.034 0 40 HEAB CCn1cc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)c(=O)c2ccc(C)nc21 390832122 XLEQKMHWBRICQJ-UHFFFAOYSA-N 402.458 2.450 0 40 HEAB COCC(=O)N1C[C@@H]2Oc3cc(-c4ccc(F)cc4F)ccc3C(=O)N(C)[C@@H]2C1 514290234 WFDFISHXPMSXRW-MJGOQNOKSA-N 402.397 2.322 0 40 HEAB biogenic,in-vitro O=C(c1c(-n2cnnn2)sc2c1CCC2)N1CCC[C@@H]1c1nnc2ccccn12 583652536 YJKDPSVDFJIUES-CYBMUJFWSA-N 406.475 2.233 0 40 HEAB Cn1ccc(CC(=O)N2CCO[C@H](c3ncn4cc(-c5ccncc5)ccc34)C2)n1 585113134 HJNKPLAAYTVVFA-FQEVSTJZSA-N 402.458 2.272 0 40 HEAB COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n2C)cc1OC 2917343 WOXGLMNJZKIOKQ-UHFFFAOYSA-N 420.469 2.484 0 40 HEAB O=C(COC(=O)/C=C/c1ccco1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3235136 AAIQURFROGNFLB-JXMROGBWSA-N 404.444 2.259 0 40 HEAB Cc1cc(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c(C)n1C[C@H]1CCCO1 3350953 BCYUNENYMNNUCC-MRXNPFEDSA-N 401.463 2.200 0 40 HEAB COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)=O)C3)c(OC)c1 4280376 FYHRHPQBGBLGLN-UHFFFAOYSA-N 403.460 2.021 0 40 HEAB CCOC(=O)[C@H]1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(C)cc23)C1 4337763 YXMAJKSZOJDGDR-AWEZNQCLSA-N 401.463 2.477 0 40 HEAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=CC=NN4[C@H](C(=O)c4ccccc4)[C@@H]3C2=O)cc1 6186598 HQFCQSBECMNRGL-BQJUDKOJSA-N 413.433 2.486 0 40 HEAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1 8738540 CZFIZKOABJIXHJ-WTGUMLROSA-N 419.412 2.431 0 40 HEAB Cc1nnc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(F)cc3)n2C)s1 9263990 GYRZGUHRPQFDQD-UHFFFAOYSA-N 421.483 2.026 0 40 HEAB CCn1cc(C(=O)N2CCC(C(=O)OC)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 9661386 DORWTSNVAKFGOZ-UHFFFAOYSA-N 408.458 2.184 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1 9698197 WDACDRFHCKNIIU-UHFFFAOYSA-N 423.516 2.013 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(C)cc2)n2nnnc2N1 10232153 VOSQEZSCSPHGNN-QGZVFWFLSA-N 420.385 2.215 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)NCCCOC(C)C)CC1 10323846 HNGKZFNFZAQXEH-UHFFFAOYSA-N 416.515 2.166 0 40 HEAB COCCN1C(=O)c2cccc(N3CCN(C(=O)c4ccccc4F)CC3)c2C1=O 12212039 RMTIZQPPPFGTQP-UHFFFAOYSA-N 411.433 2.031 0 40 HEAB O=C(O[C@H]1CCOC1=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12918437 NKXCLUMPGSTRKB-ZDUSSCGKSA-N 422.286 2.253 0 40 HEAB CCOC(=O)C(NC(=O)/C=C/c1cc(Cl)c(OCC)c(OC)c1)C(=O)OCC 12983613 ZNSGWAZWPGMRIQ-CMDGGOBGSA-N 413.854 2.372 0 40 HEAB CCS(=O)(=O)N(CC(=O)Nc1ccc(NC(C)=O)cc1)c1ccc2c(c1)OCO2 14401319 QMQOLSODYASQKD-UHFFFAOYSA-N 419.459 2.169 0 40 HEAB CC[C@]1(C(=O)OC)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 19500751 PMBKQMSRWLMIHT-YWNPBTLJSA-N 408.454 2.473 0 40 HEAB Cc1nn(C)c(C)c1CN(C(=O)CN1C(=O)[C@H]2CC[C@@](C)(C1=O)C2(C)C)C1CC1 19577780 LJQHKXMZMBEAGW-VGSWGCGISA-N 400.523 2.339 0 40 HEAB COCC(=O)N1CCO[C@@H](c2cc(C(=O)Nc3nccs3)c3ccccc3n2)C1 19754082 DIJATKPYOJUXBI-QGZVFWFLSA-N 412.471 2.490 0 40 HEAB COc1ccc(CCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 19934471 KRDQPHLJGUKUQS-GOSISDBHSA-N 424.906 2.235 0 40 HEAB CCOc1ccc(-n2ccn(CC(=O)NCc3ccccc3Cl)c(=O)c2=O)cc1 22723820 YXLLPJVTVKNNDN-UHFFFAOYSA-N 413.861 2.368 0 40 HEAB O=C(C[C@H]1CSc2nc3c(c(=O)n21)CCC3)N1CCN(c2ccc(F)cc2)CC1 22768869 CFTXNWHUIZXOPA-INIZCTEOSA-N 414.506 2.257 0 40 HEAB O=C(CN1C(=O)CCOc2ccccc21)N1CCN(Cc2ccc3c(c2)CCO3)CC1 24302447 VFGVDTZQZFTRNF-UHFFFAOYSA-N 421.497 2.081 0 40 HEAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)NC[C@@H]1COc2ccccc2O1 31038113 NRIRWAOIZZGUJB-SJORKVTESA-N 400.500 2.494 0 40 HEAB COCCn1c(SCC(=O)Nc2ccccc2OC)nc2ncccc2c1=O 31615978 BTGNHODAXDMKJB-UHFFFAOYSA-N 400.460 2.177 0 40 HEAB C[C@@]12NC(=O)[C@@](CC(=O)Nc3ccccc3)(S1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 39181486 LZFFEJQTJYEPRA-XQTRSNPVSA-N 421.478 2.153 0 40 HEAB COc1cccc(NC(=O)Cn2cnc3nc(N4CCSCC4)sc3c2=O)c1 45970675 IJJNIGBVKXUXPB-UHFFFAOYSA-N 417.516 2.054 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C)sc3C)CC2)cc1 47982681 OUVAZEJTVBYZKW-UHFFFAOYSA-N 414.574 2.369 0 40 HEAB CC(=O)N(C)c1nc(COC(=O)c2ccc(N3CCC[C@H](C(N)=O)C3)cc2)cs1 64006273 MTIMGLVFSJCHSH-HNNXBMFYSA-N 416.503 2.185 0 40 HEAB CCCC[C@@H](NC(=O)CN1CSCC1=O)C(=O)Nc1cccc(N2CCCC2)c1 72280577 RSOLSQSTBPGUMO-GOSISDBHSA-N 418.563 2.433 0 40 HEAB CCNC(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2CO)cc1 72321393 KNGGSMPXNPWRAM-UYAOXDASSA-N 401.438 2.428 0 40 HEAB biogenic,in-vitro O=C(CNC(=O)N1CCN(c2nsc3ccccc23)CC1)Nc1nccs1 72401719 GJBUXNICOSXSEY-UHFFFAOYSA-N 402.505 2.223 0 40 HEAB Cc1nccn1-c1ccc([C@@H](C)NS(=O)(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cc1 79048589 QQAUNSSWJJIMDP-CYBMUJFWSA-N 424.482 2.446 0 40 HEAB COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCOCC2)c2ccc3ncccc3c2)o1 96232430 GUHBVDSBKGAYBH-SFHVURJKSA-N 424.453 2.421 0 40 HEAB Cc1nnc(NC(=O)[C@H]2CC(=O)N(c3n[nH]c4cc(Br)ccc34)C2)s1 96345655 YZTQSJNVRMLBBP-QMMMGPOBSA-N 421.280 2.477 0 40 HEAB COc1cccc(OCCNC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c1 225153552 KZKAQODETRKPHW-OAHLLOKOSA-N 422.503 2.054 0 40 HEAB NC(=O)c1ccc(-c2cccc([C@H]3CN(CC(=O)N4CCCCC4)CCO3)n2)cc1 257235529 GYFKMWAFFQLYPT-OAQYLSRUSA-N 408.502 2.233 0 40 HEAB COc1ccc(CCNC(=O)[C@@H](C)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 408559905 NHEJRUITUUZDNH-OAHLLOKOSA-N 406.504 2.038 0 40 HEAB CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ncccn1 409157325 MFYMYWXQOJDIPN-UHFFFAOYSA-N 411.491 2.057 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC[C@@H]1CCCO1)c1ccccc1 409389169 OZIMQWPYLPBYRV-SFHVURJKSA-N 418.515 2.494 0 40 HEAB COc1cccc2nc(C[C@H]3CN(C(=O)C4CCOCC4)CC[C@H]3CC(=O)O)[nH]c12 514289046 MRPQTAYNPQSQAP-HOTGVXAUSA-N 415.490 2.480 0 40 HEAB biogenic,in-vitro O=C(CCCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)NCCc1ccccc1 526052364 BWPZIBUPCHHCSY-UXHICEINSA-N 407.514 2.323 0 40 HEAB Cc1cc(CN2C(=O)CC3(CCN(C(=O)c4ccccn4)CC3)n3nccc32)no1 1772596478 KSNSHSOTMHVISH-UHFFFAOYSA-N 406.446 2.143 0 40 HEAB Cc1ccc(NC(=O)C[C@@H]2SC(Nc3ccc(S(N)(=O)=O)cc3)=NC2=O)cc1 1797014 KIHXTQOAHIIJJO-HNNXBMFYSA-N 418.500 2.081 0 40 HEAB COc1ccc(N2C[C@H](NC(=O)N3CCN(c4ccccc4F)CC3)CC2=O)cc1 4273341 AOAFCCMJCNSVOV-MRXNPFEDSA-N 412.465 2.471 0 40 HEAB CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cc3c(cc1C(C)=O)OCO3)C2=O 4308200 ANNKVJTTZVUEQO-UHFFFAOYSA-N 415.446 2.447 0 40 HEAB CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)N[C@@]3(CCCC[C@@H]3C)C1=O)OCO2 4309001 NNGKNPHBKMCQBU-PRWKNARSSA-N 401.419 2.057 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2cccs2)c(C)c1 4569625 BAROSIBFBXNUGD-OAHLLOKOSA-N 421.544 2.273 0 40 HEAB Cc1ccc(N(CC(=O)NC[C@H]2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1 4848187 CLYDJNSZJIJDOY-LJQANCHMSA-N 424.501 2.437 0 40 HEAB O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2C=CC=NN12 5025345 KTZMCSUFQFJQFN-WTGUMLROSA-N 403.413 2.418 0 40 HEAB C[C@@H](Cn1cc(Br)cn1)C(=O)N1N=C(C(F)F)C[C@@]1(O)C(F)F 6521341 AXLITHNAMWRQRK-PWCHPLFNSA-N 401.158 2.089 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21)Nc1cc(F)ccc1F 6729361 GBJJQEJONKDELP-HZPDHXFCSA-N 403.320 2.036 0 40 HEAB COc1ccc(NC(=O)COc2ccccc2C)cc1S(=O)(=O)N1CCOCC1 7687711 AHNOLZAVCWCFRB-UHFFFAOYSA-N 420.487 2.042 0 40 HEAB Cc1cccc(-c2noc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccccc3)n2)c1 7780710 FNRIAQFNBIJZPG-UHFFFAOYSA-N 414.487 2.324 0 40 HEAB CC(C)Cn1c(CCC(N)=O)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 7845275 CFGSZLBCCPRGPG-LBPRGKRZSA-N 419.507 2.200 0 40 HEAB COc1ccccc1N1CCN(C(=O)Cc2c(C)c3c(O)cc(O)cc3oc2=O)CC1 9306517 XEWOMXOIRZVUNS-UHFFFAOYSA-N 424.453 2.413 0 40 HEAB Cc1cc(-n2c(C)cc(C(=O)CSc3n[nH]c(=O)n3C[C@@H]3CCCO3)c2C)no1 9690061 BRXRHMKRAPAXQF-AWEZNQCLSA-N 417.491 2.429 0 40 HEAB NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C1CCN(c2nc3ccccc3o2)CC1 10036535 URMQXLRQVDFOFU-IBGZPJMESA-N 404.470 2.483 0 40 HEAB COc1ccc(C)cc1N(CC(=O)NCCN(C)C)S(=O)(=O)c1ccc(C)cc1 10111546 NOCJJIMQMHPBQV-UHFFFAOYSA-N 419.547 2.185 0 40 HEAB COc1ccc([C@H]2CC(O)C[C@H](c3ccc(OC)cc3)C23C(=O)NC(=O)NC3=O)cc1 12420607 YOKQGYFSXMBTIB-RTBURBONSA-N 424.453 2.078 0 40 HEAB CC(C)(CNC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCOCC1 12556942 XJIPEBMSEOXWJV-UHFFFAOYSA-N 417.531 2.328 0 40 HEAB CC(C)Cn1c(SCc2nc3ccsc3c(=O)[nH]2)nnc1N1CCOCC1 12803562 GONAWRPZSSXRAH-UHFFFAOYSA-N 406.537 2.361 0 40 HEAB COC(=O)CCn1c(SCC(=O)N2CCCC[C@@H]2C)nc2ccccc2c1=O 12974021 QCVLTTOQQDGLGB-AWEZNQCLSA-N 403.504 2.453 0 40 HEAB Cc1ccc(C(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cn1 13003927 SHJLDYCTXKQIFB-UHFFFAOYSA-N 407.474 2.173 0 40 HEAB CCCCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(\C)Cl 13129965 MMCBCZWZAGWYCP-UXBLZVDNSA-N 400.888 2.001 0 40 HEAB CCCC(=O)/N=c1\sn(-c2ccc(C(N)=O)cc2)nc1C(=O)NCc1ccccc1 13517579 MROWRVALAXPVPL-FLFQWRMESA-N 423.498 2.190 0 40 HEAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)C[C@@H]2C)c1 13566045 GLTQPWPUYINHBO-INIZCTEOSA-N 414.531 2.085 0 40 HEAB CC(C)(CNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCOCC1 14069457 GYEFKRQZWKZRQV-UHFFFAOYSA-N 420.513 2.285 0 40 HEAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1 14247082 CRRAQIPBNKDCAF-LLVKDONJSA-N 424.862 2.374 0 40 HEAB O=C(OCCN1C(=O)c2ccccc2S1(=O)=O)c1cccnc1SC(F)F 14248481 RSTGDHJNZJTRGU-UHFFFAOYSA-N 414.411 2.398 0 40 HEAB CN(CC(=O)N1CCN([C@@H](c2ccccc2)c2nccn2C)CC1)Cc1cccnc1 19291305 RUUQDWOTVVXRLU-QHCPKHFHSA-N 418.545 2.181 0 40 HEAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2n[nH]c(CC3CCCCC3)n2)Oc2ccccc21 19666080 BCNPJIVOLVKYMF-INIZCTEOSA-N 419.507 2.093 0 40 HEAB O=S(=O)(c1ccc(NCCc2ccc(OC(F)F)cc2)nc1)N1CCOCC1 23805352 QFDCLAVFUIVTNB-UHFFFAOYSA-N 413.446 2.359 0 40 HEAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1nc2ccsc2c(=O)[nH]1 24114625 PECCRDPORLXBMA-GFCCVEGCSA-N 411.487 2.180 0 40 HEAB CCOc1cc2c(cc1NC(=O)CCn1c(=O)[nH]c(=O)c3ccccc31)O[C@H](C)C2 27165852 ICZBUPPXHNAHDK-CYBMUJFWSA-N 409.442 2.441 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)NCCc2ccc(-c3csc(C)n3)cc2)n(C)c1 32843462 OMPKLARFEDUHLU-UHFFFAOYSA-N 418.544 2.338 0 40 HEAB CCN1CCN(CCCNS(=O)(=O)c2ccc(C)cc2Br)CC1 32916511 XWKKBTMZSSEUIV-UHFFFAOYSA-N 404.374 2.063 0 40 HEAB CC(C)(C)c1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCc2ccccn2)cc1 36594897 QJUZNQGYDZACPN-RTBURBONSA-N 422.572 2.108 0 40 HEAB COC[C@@H](C)NC(=O)COC(=O)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C 39642005 ZZNMPRJNZPMYNE-BEFAXECRSA-N 406.523 2.433 0 40 HEAB CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C(=O)OC)cc2)c1=O 40478533 NGVFZJAMJHHQMR-UHFFFAOYSA-N 409.442 2.389 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@H]2COC3(CCCCC3)O2)cc1N1CCCC1=O 49504269 AHMWBBISWKMLNQ-KRWDZBQOSA-N 415.490 2.252 0 40 HEAB NS(=O)(=O)c1ccc(F)c(C(=O)NC[C@H](c2cccs2)N2CCCC2)c1F 58175529 CPXIKJWFUJDEKR-GFCCVEGCSA-N 415.487 2.241 0 40 HEAB COC(=O)/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@]2(C)CCCC(C)(C)[C@H]12 72320541 JAGNFEYYASZAOT-BIZYBRNUSA-N 404.459 2.244 0 40 HEAB biogenic,in-vitro COCCNc1cc([C@H]2CCCN(C(=O)c3cccnc3)C2)nc(-c2cnccn2)n1 72391467 HRYXJYQZGFSMHF-KRWDZBQOSA-N 419.489 2.407 0 40 HEAB Cn1cc(CCCC(=O)NCCn2c(=O)c(=O)[nH]c3ccccc32)c2ccccc21 79483522 XAORWNUIVPBXBR-UHFFFAOYSA-N 404.470 2.321 0 40 HEAB CCc1ccc(S(=O)(=O)N2CC(S(=O)(=O)c3ccc(OC)cc3)C2)s1 96121903 UKTRCKMUHOIMPE-UHFFFAOYSA-N 401.531 2.166 0 40 HEAB CC(C)(C)OC(=O)N1CCN(c2nc(NC(=O)c3c(F)cccc3F)n[nH]2)CC1 97010935 QXFUXJVGTRBKQE-UHFFFAOYSA-N 408.409 2.392 0 40 HEAB COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2ccccc21 100872460 PVJWJZPPRSPZLU-VXPUYCOJSA-N 419.528 2.341 0 40 HEAB O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(I)cc1 102394755 DWPWNBDKIAUZNI-BETUJISGSA-N 410.211 2.181 0 40 HEAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NC3CC3)cc2C)cc1 223051744 WIIRMLXWLSJEBT-UHFFFAOYSA-N 404.488 2.140 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NC1CCCCCC1 224809580 WUKIXXRBNXAUDO-UHFFFAOYSA-N 424.563 2.488 0 40 HEAB CC(C)C(=O)Nc1nnc(S(=O)(=O)NCCOc2ccc(Cl)cc2)s1 225113590 FPBSKXOKNUXPTQ-UHFFFAOYSA-N 404.901 2.143 0 40 HEAB COc1ccc(OC[C@@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc1 225671606 DFHCLWVUFFMFNY-GFCCVEGCSA-N 408.501 2.354 0 40 HEAB Cc1cncc(C(=O)N2C[C@H]3Cn4c(nnc4C(=O)Nc4cccc(F)c4)C[C@H]3C2)c1 306130191 IYYANPQDEPQTOB-HOTGVXAUSA-N 420.448 2.317 0 40 HEAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCO)c(Cl)c2)cc1 408582922 FZXIPYWCJYTKJG-UHFFFAOYSA-N 412.895 2.327 0 40 HEAB C[C@H](NC(=O)N1CCCC12CCN(C)CC2)c1cccc(S(=O)(=O)N(C)C)c1 511014747 QXHINHYHWGLCDY-INIZCTEOSA-N 408.568 2.268 0 40 HEAB COc1ccc(-c2csc(NC(=S)N[C@H]3CCS(=O)(=O)C3)n2)cc1OC 575423336 PJKALACMKDYNNU-NSHDSACASA-N 413.546 2.301 0 40 HEAB O=C(NC1CC2(CCN(Cc3cc(F)ccc3F)CC2)C1)[C@@H]1CCCS1(=O)=O 585102889 GWGLTYKTGGQJJH-SFHVURJKSA-N 412.502 2.403 0 40 HEAB CCCCc1ncc(CN(Cc2cnc(CCCC)[nH]2)C[C@@H]2COC[C@@H](O)[C@H]2O)[nH]1 643588050 UAUGFNXRVVARSU-PERKRYKHSA-N 419.570 2.188 0 40 HEAB CNC(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@@H](NC(C)=O)c1ccc(Cl)cc1 1584894907 FOHDLPGILHJFGA-RTBURBONSA-N 401.894 2.381 0 40 HEAB Cc1ccc(CN2CCN3[C@H](C2)C(=O)N(Cc2ccccc2)C32CCOCC2)cn1 1772595410 UANKTOKQBCJOFU-JOCHJYFZSA-N 406.530 2.425 0 40 HEAB CN1CCN(c2ncc3c(n2)[C@@]2(CCN(Cc4cccc5cc[nH]c45)C2)COC3)CC1 2054096931 OCPQYGCRFLJHKD-XMMPIXPASA-N 418.545 2.384 0 40 HEAB COc1cc(-c2nnc3s/c(=C\c4cccs4)c(=O)n23)cc(OC)c1OC 2415306 KNULEZPRKIIGLN-ZROIWOOFSA-N 401.469 2.453 0 40 HEAB Nn1cnnc1S[C@H](CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 3227119 MECMPBKGLJVUDC-OAHLLOKOSA-N 409.924 2.457 0 40 HEAB COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3)c2N)cc1Cl 4099302 LERMDBSLONGNIU-UHFFFAOYSA-N 414.853 2.091 0 40 HEAB COCCNC(=O)CCc1nnc2n(Cc3ccc(C)cc3)c(=O)c3ccccc3n12 4193522 ZPDYPJLAMINLOB-UHFFFAOYSA-N 419.485 2.096 0 40 HEAB CCOC(=O)CC(=O)NC(C)(C)CCCCC(C)(C)NC(=O)CC(=O)OCC 4726869 XLXYLKURJYNARW-UHFFFAOYSA-N 400.516 2.243 0 40 HEAB C[C@@H](OC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)NC1CC1 5959634 GPRNEDBJPGIAIV-OAHLLOKOSA-N 408.520 2.004 0 40 HEAB CCOc1ccc([C@@H](CC(=O)O)NS(=O)(=O)c2ccc(C(=O)O)cc2)cc1OC 6196387 FNWPMSFWHSSKOE-OAHLLOKOSA-N 423.443 2.286 0 40 HEAB C[C@H](OC(=O)[C@@H]1COc2ccccc2O1)C(=O)c1ccc(NS(C)(=O)=O)cc1 7026246 VSOJAUYQHOVJSY-SJCJKPOMSA-N 405.428 2.013 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)cc1 7068266 NHPKRNOHGSKHQP-INIZCTEOSA-N 406.464 2.042 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NCCCc2ccccc2)cc1 8076094 AMQPPOCUUAXENS-UHFFFAOYSA-N 403.504 2.062 0 40 HEAB COc1ccc(Br)cc1CN(C)Cn1nnn(-c2cccs2)c1=O 8109584 CGFDKVRHWWXQOT-UHFFFAOYSA-N 410.297 2.351 0 40 HEAB O=C(Cn1ccc(C(F)(F)F)n1)NCC(=O)Nc1ccccc1Br 8315121 JAUIXIVALOAQBL-UHFFFAOYSA-N 405.174 2.419 0 40 HEAB CCOc1ccc(S(=O)(=O)NCCNc2ccc(Nc3ccccn3)nn2)cc1 11697423 XBXOHGRLELZYRW-UHFFFAOYSA-N 414.491 2.404 0 40 HEAB COc1ccc2c(C)c(CC(=O)Nc3nc(CC(=O)O)cs3)c(=O)oc2c1OC 12389953 JBXFYHRBMAGWHK-UHFFFAOYSA-N 418.427 2.383 0 40 HEAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)NCc2ccccn2)c1 12515293 MFWZZCZGYNGOIF-UHFFFAOYSA-N 402.520 2.252 0 40 HEAB COc1ccccc1C(=O)N[C@@H](C(=O)O[C@H](C)C(=O)N1C[C@H](C)O[C@H](C)C1)C(C)C 12820326 WUYPDOFCSYACHK-YYAJDYIMSA-N 420.506 2.017 0 40 HEAB COc1ccccc1CNC(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(CCc4ccccc4)C(=O)[C@@H]13)O2 12893561 CRYARQYKKUZZFF-OUMCCJGNSA-N 418.493 2.336 0 40 HEAB biogenic COc1ccc(C)cc1S(=O)(=O)N1CC[C@H](c2cc3nc(C)cc(O)n3n2)C1 13226966 RIWMCODOHWOKHP-AWEZNQCLSA-N 402.476 2.239 0 40 HEAB COc1cc(/C=c2\sc3nc(-c4ccc(F)cc4)nn3c2=O)ccc1OC(C)=O 13751569 SUYDVQKSYOYRGV-YVLHZVERSA-N 411.414 2.439 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N[C@H](C)c2ccc3c(c2)OCO3)c1C 14016312 CBVIXVFZHWQBKU-LLVKDONJSA-N 402.403 2.181 0 40 HEAB COc1ccc(OC)c(/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)c1 16732995 PODUQSHTPYZOLU-WQRHYEAKSA-N 423.450 2.308 0 40 HEAB COc1ccc(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)cc1OC 16849602 GEWSYJGRYKVANP-UHFFFAOYSA-N 411.462 2.469 0 40 HEAB Cc1c(C(=O)OCc2nnnn2-c2ccccc2)sc2nc3n(c(=O)c12)CCC3 17706907 IQYPVGPCNUNDJL-UHFFFAOYSA-N 408.443 2.045 0 40 HEAB CC(=O)N1CCC(c2cc(CN(C)C)n(CCNC(=O)C3CCCCC3)n2)CC1 19709121 DSQGDOFRQODKTF-UHFFFAOYSA-N 403.571 2.367 0 40 HEAB CCN1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)CC1 20026861 IIMPFQLGNCBKLL-UHFFFAOYSA-N 417.531 2.055 0 40 HEAB NS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCCC2=CCCCC2)c1 22513489 GWJXRMYXUDULAZ-UHFFFAOYSA-N 400.884 2.151 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3c4c(nn3C)CCC4)CC2)cc1 23135730 FSUCFMZJEIRROI-UHFFFAOYSA-N 402.520 2.257 0 40 HEAB COC(=O)c1ccc(CNC(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)cc1 23653989 RDJNBBRZGLXYPB-JLCFBVMHSA-N 415.490 2.226 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCN3CCCCCC3)C2)cc1 26111363 KJQVVKWZCFXKDP-GOSISDBHSA-N 423.579 2.088 0 40 HEAB Cc1ccc(CN2CCCN(C(=O)[C@@H](Cc3ccccc3)n3cnnn3)CC2)cc1 29097158 RNOGKUOWXCTRED-JOCHJYFZSA-N 404.518 2.500 0 40 HEAB COC(=O)/C=C/c1cc(S(=O)(=O)Nc2ccc3c(c2)NC(=O)CO3)ccc1OC 30952748 BSMMXIJZDFDZLG-FPYGCLRLSA-N 418.427 2.013 0 40 HEAB C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)C(=O)Nc1ccc2oc(=O)ccc2c1 32103586 UYNDMXTUPRAYKD-GOEBONIOSA-N 419.437 2.289 0 40 HEAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2ccc3c(c2)OCO3)c1 32741225 BBZFWULDPVEXQW-UHFFFAOYSA-N 410.879 2.292 0 40 HEAB CCCCn1c(N)c(N(C)C(=O)c2csc(-c3ccsc3)n2)c(=O)[nH]c1=O 32768195 BFKXWCOMAFZERB-UHFFFAOYSA-N 405.505 2.381 0 40 HEAB CCOC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)Cc2ccccc2Br)C1 40086199 BELWXCREDQWDOL-CQSZACIVSA-N 419.341 2.401 0 40 HEAB CC(C)(C)OC(=O)NCCC(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1 40105356 YWGUCLJDUGHALK-UHFFFAOYSA-N 411.462 2.398 0 40 HEAB Cc1occc1C(=O)Nc1nc(CC(=O)NCCc2nnc3ccccn23)cs1 40131454 FEUUXOXRZAZWAY-UHFFFAOYSA-N 410.459 2.241 0 40 HEAB COC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 55415422 GYKPYVYDBOVFOA-UHFFFAOYSA-N 402.472 2.325 0 40 HEAB O=c1[nH]c(CN2CCN(CCO)CC2)nc2scc(-c3ccccc3Cl)c12 57406355 VIJVKNLADHLYTM-UHFFFAOYSA-N 404.923 2.415 0 40 HEAB CC(=O)Nc1cccc(-c2nccnc2[C@H]2CCCN(CC(=O)N3CCOCC3)C2)c1 72358540 IYDFEIDVUDECHK-IBGZPJMESA-N 423.517 2.140 0 40 HEAB COc1ccc(OC)c(CC(=O)N2CCC[C@H](c3ncccc3S(C)(=O)=O)C2)c1 72394219 XSMQCXDPINTSLK-HNNXBMFYSA-N 418.515 2.451 0 40 HEAB CCOC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(OCC(N)=O)cc1 79190611 ZQWZZZWAKCZION-YLJYHZDGSA-N 409.394 2.113 0 40 HEAB biogenic COc1ccc(CCc2n[nH]c(NC(=O)[C@@H]3CC(=O)N(CC(C)C)C3)n2)cc1OC 95473601 DZIWECAVNKASDC-OAHLLOKOSA-N 415.494 2.050 0 40 HEAB COc1ccc(C(=O)N2CCN(C(=O)Nc3ccccc3)C[C@]3(CNC(=O)C3)C2)cc1 96143361 ZVGHJNFLEQSRKQ-HSZRJFAPSA-N 422.485 2.191 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]21)Nc1ccccc1Cl 103085974 GWNWEJPOMYQWGR-JKSUJKDBSA-N 401.785 2.411 0 40 HEAB CC[C@H](C(=O)N1CCC(C(=O)OC)CC1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220578679 ZREJUQUDIBMDRX-GOSISDBHSA-N 410.536 2.260 0 40 HEAB COc1ccc(N(CC(=O)NCCOc2ccccc2)S(C)(=O)=O)cc1Cl 223685071 GAJNATXGFINNEE-UHFFFAOYSA-N 412.895 2.310 0 40 HEAB CC(C)Sc1nnc(NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)s1 223704467 AUOMMIRFWQAHQW-UHFFFAOYSA-N 416.550 2.452 0 40 HEAB CC[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1ccc(C)cc1)S(C)(=O)=O 225262239 JTMDVQMNXCSLJK-MSOLQXFVSA-N 418.515 2.496 0 40 HEAB CN1CCN(Cc2nc(C3(O)CCN(C(=O)c4ccccc4)CC3)cs2)CC1 225472605 KCAXIQPGSIEHSA-UHFFFAOYSA-N 400.548 2.014 0 40 HEAB biogenic,in-vitro CCc1nc2cc(C(=O)NCCNS(=O)(=O)c3ccc(C)cc3)ccc2n1C 225894827 RCLJDEJPYYYCHK-UHFFFAOYSA-N 400.504 2.152 0 40 HEAB COCCCNC(=S)Nc1nc(N2CCOCC2)cc(N2C[C@H](C)C[C@@H](C)C2)n1 225900810 YZRRXLRQYIFASB-HZPDHXFCSA-N 422.599 2.118 0 40 HEAB C[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 245228366 SSHTUNBPVFPNPK-MEQWQQMJSA-N 416.927 2.474 0 40 HEAB Cc1ccc2c(c1)C(=O)C[C@]1(CC[C@@H]3[C@H](C(=O)N[C@@]4(C)CCS(=O)(=O)C4)[C@H]31)O2 253598819 TVZRNALBFBFNSR-ZKEYARDUSA-N 403.500 2.048 0 40 HEAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC(=O)N(Cc2ccccc2)C1 538588286 DCWOHQDLUXAIMM-FXAWDEMLSA-N 405.454 2.329 0 40 HEAB O=C(Cc1ccccc1)N1CC[C@](O)(CNCCc2ccc(Cl)cc2)[C@@H](O)C1 585286179 WRYCELWGFLLFOA-UNMCSNQZSA-N 402.922 2.039 0 40 HEAB Cc1cc(C)n(-c2cc(OCC3CCN(c4ccc5nncn5n4)CC3)ncn2)n1 1775971055 VIFARHNORAKIRP-UHFFFAOYSA-N 405.466 2.012 0 40 HEAB O=C(O)CCC(=O)N(Cc1ccco1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 842626 HAEOLDUUUKJWSF-OAHLLOKOSA-N 404.806 2.459 0 40 HEAB CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](NC(C)=O)C(C)C)sc2c1CCC2 4460453 DRIWOXYIOZTLLM-INIZCTEOSA-N 410.492 2.056 0 40 HEAB O=C(Cn1ccn(-c2ccc(F)c(Cl)c2)c(=O)c1=O)NCCc1ccccc1 4569964 DYZYBRWAHFUDIO-UHFFFAOYSA-N 401.825 2.151 0 40 HEAB CCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OCC)[C@]12C(=O)N(C)c1ccccc12 5031855 GMWBYMZPOVNPBU-QFIPXVFZSA-N 414.458 2.282 0 40 HEAB COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C(=O)NCCC1=CCCCC1 5339946 HTBXRHBGDWSXTL-UHFFFAOYSA-N 421.519 2.180 0 40 HEAB CCN1CCN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 6325867 GXPMABLHCVYLBK-UHFFFAOYSA-N 419.522 2.494 0 40 HEAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1S(=O)(=O)N(C)C 7499707 DTJJUQDYZNLERK-UHFFFAOYSA-N 421.494 2.047 0 40 HEAB Cc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1F 7956207 JWABFYKXLFDIJS-UHFFFAOYSA-N 407.467 2.206 0 40 HEAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2ccc(C)cc2C)n1C 8614155 CXCDLABOMHBCLO-UHFFFAOYSA-N 401.452 2.171 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)c2cc3c(cc2Br)OCCO3)cc1 8753825 XTHYUHZTJATOJB-UHFFFAOYSA-N 413.249 2.120 0 40 HEAB CC(C)[C@H](NC(=O)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N12)C(=O)NCc1ccncc1 9488472 OYUISWZNJOAHMS-NPPFBWRTSA-N 424.526 2.109 0 40 HEAB Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)N1CCN(c2ccccc2O)CC1 12536522 MLIAXQPYCRKMMN-UHFFFAOYSA-N 415.515 2.104 0 40 HEAB COc1ccc(S(=O)(=O)N(C)[C@@H]2CCCC[C@H]2O)cc1C(=O)N1CCC(C)CC1 13612831 GUVZRNZGNDUKJX-RTBURBONSA-N 424.563 2.491 0 40 HEAB CN(C)CCCNC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 13675168 MGQVMUPUJYAUBV-UHFFFAOYSA-N 416.758 2.481 0 40 HEAB Cc1nnc(SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)n1C1CC1 14022725 RCLUEVWFJWBQLY-MRXNPFEDSA-N 412.581 2.362 0 40 HEAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cnn(C)c3C)CC2)c1C 14074378 BQFYPPDGICCBJS-UHFFFAOYSA-N 404.536 2.109 0 40 HEAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(c2nnc3n2CCCCC3)CC1 19346272 OZYJZOVAVKFAAL-UHFFFAOYSA-N 418.519 2.344 0 40 HEAB COc1ccc([C@H]2N(C(=O)c3cc4ncccn4n3)CCC[C@]23CCC(=O)N3)cc1 19557418 YKNDWKMZWCETSG-IRLDBZIGSA-N 405.458 2.364 0 40 HEAB Cc1nc(C2CCN(C(=O)Cc3ccccc3)CC2)ncc1C(=O)N1CCOCC1 19751967 GKDNBXIGMLGWHO-UHFFFAOYSA-N 408.502 2.206 0 40 HEAB Nc1nc(N2CCCCC2)nc2c1[C@@H](C(=O)Nc1ccc(F)c(F)c1)CC(=O)N2 19974076 IDUDMUFZMKCBFX-NSHDSACASA-N 402.405 2.392 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nn2c(C)nc3sccc3c2=O)cc1 21903985 QDRACDQBRHHAAN-UHFFFAOYSA-N 420.516 2.181 0 40 HEAB O=C([C@@H]1COc2ccccc2O1)N1CCN(C(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)CC1 27576954 DGDUZMKRPZIHKB-OPYAIIAOSA-N 410.445 2.440 0 40 HEAB COC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)c1 28197674 YMLZAQAKYPPLSX-UHFFFAOYSA-N 423.443 2.386 0 40 HEAB CCCCn1c(CCC(=O)NCCCOC)nc2cc(S(=O)(=O)N(C)C)ccc21 28202372 PUPYTMITKLTCPQ-UHFFFAOYSA-N 424.567 2.172 0 40 HEAB CCOc1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1 30866995 MNEDYXNZOJQOOV-UHFFFAOYSA-N 404.488 2.500 0 40 HEAB Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)O[C@@H](C)C(=O)N3CCNC3=O)c12 32869757 QTPXXIALMFOTAU-NSHDSACASA-N 412.377 2.434 0 40 HEAB COCCOc1cc(-c2noc([C@@H]3CCCN3C3CCN(C(C)=O)CC3)n2)ccn1 35424756 YYVQRTXIAKDDKA-SFHVURJKSA-N 415.494 2.305 0 40 HEAB biogenic,in-vitro COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(F)c(C(=O)O)c1 38230122 UFHLDWIHEXKTIQ-UHFFFAOYSA-N 413.379 2.129 0 40 HEAB O=C(NCCN1CCN(C(=O)c2cc(=O)c3ccccc3o2)CC1)c1ccsc1 42383077 FDLOCEASSZUAFR-UHFFFAOYSA-N 411.483 2.042 0 40 HEAB COC(=O)c1cc(CNC(=O)NCc2ccc(OC)c(C(=O)OC)c2)ccc1OC 48230050 APJKXMJDVGXDQX-UHFFFAOYSA-N 416.430 2.276 0 40 HEAB CCOC(=O)C1=C(CN2CCN(C(C)C)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 51318484 RBSSRPYEKXRBBY-FQEVSTJZSA-N 400.523 2.192 0 40 HEAB CCN(C)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)c1 58175578 RQYKPLJCLUCBSD-UHFFFAOYSA-N 419.503 2.173 0 40 HEAB CC(C)C[C@H](NC(=O)Cn1nc(-c2ccc(Br)cc2)ccc1=O)C(=O)O 61719837 ABPWINQCBKTBNR-HNNXBMFYSA-N 422.279 2.288 0 40 HEAB O=C(Cn1nc2c3c4c(sc3ncn2c1=O)CCCC4)Nc1ccc2c(c1)OCO2 64945647 ZINYZVSCAHVQMT-UHFFFAOYSA-N 423.454 2.352 0 40 HEAB Cc1cc(NC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)no1 67300499 UWWOUHMWUPQIDP-UHFFFAOYSA-N 402.838 2.342 0 40 HEAB COC(=O)CN(CCC(F)(F)F)C(=O)/C=C/c1ccc(NS(C)(=O)=O)cc1 79056870 KQQCFWBTFYPNCS-VMPITWQZSA-N 408.398 2.025 0 40 HEAB COc1ccc(-c2cc(C(=O)Nc3cc(C)nn3[C@@H]3CCS(=O)(=O)C3)n[nH]2)cc1 95473159 LBZMZXWZGQKHIR-CQSZACIVSA-N 415.475 2.202 0 40 HEAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@]1(CC(O)=N2)C(=O)N(C)c2ccccc21 95479593 MOMIYERVSNAHBN-HXUWFJFHSA-N 400.402 2.101 0 40 HEAB CN1CC2(CCN(C(=O)c3cccnc3)CC2)COc2ccccc2S1(=O)=O 96263469 GCSRIMKIYCBRDD-UHFFFAOYSA-N 401.488 2.017 0 40 HEAB CC(C)OCCCNc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1C(=O)O 217634865 FAQGLJSKVJVGLL-AWEZNQCLSA-N 400.497 2.069 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)Nc2cnc(N3CCCCC3)nc2N(C)C)cc1 224345074 FODWDOBGLMKSIJ-UHFFFAOYSA-N 418.523 2.292 0 40 HEAB C[C@@H]1CN(c2ncc3c(n2)[C@@]2(CCN(Cc4nccs4)C2)COC3)C[C@@H](C)O1 253602441 BMXZIRGMECJYSX-STXHMFSFSA-N 401.536 2.221 0 40 HEAB CCNC(=O)Cc1c(C)nc([C@@H]2CCN(C(=O)Cc3ccccc3OC)C2)nc1C 257215825 CRUZPYPPTAYIDN-GOSISDBHSA-N 410.518 2.339 0 40 HEAB CNC(=O)Cc1c(C)nc([C@H]2CCCN(C(=O)Cc3ccccc3OC)C2)nc1C 257325232 WSADRISFIXTKEQ-SFHVURJKSA-N 410.518 2.339 0 40 HEAB C[C@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NC[C@H]3CCCO3)n2)C1 260723133 WXSBUUDVHSLCDS-JKSUJKDBSA-N 420.583 2.015 0 40 HEAB CN(C)CCN1Cc2cnnn2-c2ccc(-c3ccccc3F)cc2S1(=O)=O 306135146 OJDHMRSCLLWMFE-UHFFFAOYSA-N 401.467 2.139 0 40 HEAB CCOC(=O)C1=C(C)N=C(SCC(=O)OC)N[C@@H]1c1ccc(OC)cc1OC 408991649 QUHNHWRIXSUWJP-QGZVFWFLSA-N 408.476 2.447 0 40 HEAB CC[C@H](C)N([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)O)ccc1Cl 575426512 UUGVCVICKCIUCD-JQWIXIFHSA-N 409.913 2.015 0 40 HEAB CN(C)S(=O)(=O)N1CCC(CNC(=O)NCc2cccc3ccccc23)CC1 575615043 DXHVHHHUJXATFM-UHFFFAOYSA-N 404.536 2.157 0 40 HEAB COCCN(C)c1cnn([C@H]2CCCN(c3ncnc4c(C)cccc34)C2)c(=O)c1 583621876 JZQOGRAWEVGAKH-KRWDZBQOSA-N 408.506 2.419 0 40 HEAB Cc1c(C(=O)N2CCc3ccc(S(N)(=O)=O)cc32)cnn1-c1ccc(F)cc1 605371319 ZCVJYXYZLWKXPP-UHFFFAOYSA-N 400.435 2.170 0 40 HEAB Cn1cnc([C@H]2C[C@@]3(CCCN(CC4CC4)C3=O)CN2C(=O)Cc2ccccn2)c1 1565544726 OTTPUODNRVIYHN-OFNKIYASSA-N 407.518 2.350 0 40 HEAB CC(C)n1cnc(S(=O)(=O)N2C[C@H]3CCC[C@@]3(COc3ncc(F)cn3)C2)c1 1888875918 KCISBYCCJSHHGG-KDOFPFPSSA-N 409.487 2.263 0 40 HEAB COc1ccc(C(=O)N2C[C@@H]3CN(c4nc(C)nc5c4CCC5)C[C@@H]3C2)cc1OC 1888896965 NAYSYFRRTXUXLT-CALCHBBNSA-N 408.502 2.499 0 40 HEAB Cc1cc(C)n(-c2cc(N3CCN(Cc4nnc(C(F)(F)F)o4)CC3)nc(C)n2)n1 2087146392 DUVCGLOYQSVWSB-UHFFFAOYSA-N 422.415 2.312 0 40 HEAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O 3309786 NPOAJTFNOUZSIL-NRFANRHFSA-N 413.405 2.393 0 40 HEAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1ccc(C)cc1 4853514 BDQRECVVNKJJOF-UHFFFAOYSA-N 414.439 2.485 0 40 HEAB O=C(CSc1nc2c(n1-c1ccccc1)CCCC2)N[C@H]1CCS(=O)(=O)C1 5183787 OAIRCCXSNPCMBZ-AWEZNQCLSA-N 405.545 2.147 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)COc2ccc(OC)cc2)c1 5591611 NODXREIQTYBRML-UHFFFAOYSA-N 408.476 2.449 0 40 HEAB Cc1ccc(NC(=O)CSc2nnc3ccccn23)cc1S(=O)(=O)N(C)C 5603879 CBFHUUPFPWZRGY-UHFFFAOYSA-N 405.505 2.019 0 40 HEAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Cc1ccc(-c2ccccc2)cc1 6607169 CBMQRKQRWJWLRO-HXUWFJFHSA-N 414.527 2.048 0 40 HEAB CC[C@H](C)[C@@H](C(=O)NCC1CCC(C(=O)O)CC1)n1nnc2ccccc2c1=O 6658604 USUQFNCQIMZJIS-HKLFFYFNSA-N 400.479 2.386 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3OC)C2)cc1 6736605 FXNNIXDUVFNBCJ-QGZVFWFLSA-N 418.515 2.421 0 40 HEAB Cc1ccc(C(=O)NCC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)s1 6790709 NCBBNOQSGSSOAH-UHFFFAOYSA-N 412.475 2.349 0 40 HEAB CC1=C2C(=NC(=O)[C@H](NC(=O)c3ccccc3)[C@@H]2c2ccc3c(c2)OCCO3)N(C)N1 7716627 IZXUYOCVUYFIBU-WOJBJXKFSA-N 418.453 2.003 0 40 HEAB Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1n[nH]c(=O)n1CCc1ccccc1 7815403 JNYZVXINNBWYKL-CQSZACIVSA-N 400.508 2.284 0 40 HEAB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1 7977387 HPQHJNHXWYQPAX-KADSFNECSA-N 417.849 2.443 0 40 HEAB CC(C)CNC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1NCCO 9162906 JSUJOPIDEBCMBT-UHFFFAOYSA-N 413.474 2.272 0 40 HEAB COc1cc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(Cl)c4)c3n2)ccc1O 9407950 YOLWPLHICBYEFO-UHFFFAOYSA-N 411.805 2.242 0 40 HEAB Cc1cn2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc2n1-c1cccc(O)c1 9421472 KSOXBIJCBFLPFC-UHFFFAOYSA-N 419.416 2.340 0 40 HEAB CC(C)C[C@H](NC(=O)COc1ccc2nc3n(c(=O)c2c1)CCCCC3)C(=O)O 9484607 IOSYYNUHKLNYMV-KRWDZBQOSA-N 401.463 2.117 0 40 HEAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccc(OC)cc1 9761800 OTIKVQMIVDHHHK-UHFFFAOYSA-N 423.425 2.435 0 40 HEAB CC(=O)c1ccc(OCCCC(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 12902523 HIETVJGSEHYEQO-UHFFFAOYSA-N 411.414 2.400 0 40 HEAB CN1N=C(C(=O)N2CC[C@@]3(CCCN(CCC4CCCCC4)C3=O)C2)CCC1=O 15065463 RKZQHOFTEGVYRX-QFIPXVFZSA-N 402.539 2.406 0 40 HEAB COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1cc(OC)c(OC)c(OC)c1 16101468 IGQXNRCNWYANIQ-UHFFFAOYSA-N 410.448 2.480 0 40 HEAB CCN(CC(=O)NCCc1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(C)c1 19929618 YMOSXFUONCDMHT-UHFFFAOYSA-N 420.531 2.382 0 40 HEAB CN1CCN(C2(CNC(=O)COc3ccc4ccc(=O)oc4c3)CCCCC2)CC1 20625034 AQJKAESLEXQGHJ-UHFFFAOYSA-N 413.518 2.238 0 40 HEAB biogenic CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(N2CCOCC2)nc1 22994863 IFJAXNJGEOMAFL-HXUWFJFHSA-N 407.474 2.085 0 40 HEAB COc1ccc(NC(=O)C(=O)NCCN2CCO[C@@H](c3ccccc3)C2)cc1Cl 23127797 XIBHFBIMBIMHBL-LJQANCHMSA-N 417.893 2.477 0 40 HEAB CC(C)c1noc(CN2CCN(CC(=O)N[C@H](C)c3ccc(F)cc3F)CC2)n1 23185907 AERXBUDIRXLNFU-CQSZACIVSA-N 407.465 2.466 0 40 HEAB C[C@H](Sc1nnc(CCC(N)=O)n1Cc1ccco1)C(=O)N(C)c1ccccc1 24753662 XJTCRHQUYMIXBD-AWEZNQCLSA-N 413.503 2.481 0 40 HEAB Cc1cc(C)cc(NC(=O)Cn2cccc3c(=O)n(Cc4ccncc4)c(=O)nc2-3)c1 32615476 PKACQIILULVZFW-UHFFFAOYSA-N 415.453 2.209 0 40 HEAB CN(C(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl)[C@H]1CCS(=O)(=O)C1 33408537 KCTCMSYRFRCATG-QMMMGPOBSA-N 414.694 2.449 0 40 HEAB C[C@@H](C(=O)N(C)C1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 36413035 ZPBYDEIGCCTIAT-INIZCTEOSA-N 411.543 2.312 0 40 HEAB CC(C)[C@H](N)C(=O)N1CCC([C@@H]2C[C@H](C(=O)Nc3ccc(F)cc3)CN2C)CC1 36734303 QKSWRLUEVKNXTK-VDGAXYAQSA-N 404.530 2.306 0 40 HEAB O=C(Cc1cccs1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1 38567436 RQSXCHMTWLAGDK-UHFFFAOYSA-N 406.529 2.330 0 40 HEAB CCOC(=O)c1cc2cc(NC(=O)c3cn(CC(=O)N(C)C)nn3)ccc2s1 48302199 CRWOEWGDCFNNPP-UHFFFAOYSA-N 401.448 2.010 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(CCO)cc2)cc1 48325476 OMGOUHMHDALPFI-UHFFFAOYSA-N 412.533 2.053 0 40 HEAB Cc1ccc2c(c1)N(Cc1ccccc1F)N=C(C(=O)N1CCOCC1)S2(=O)=O 49402751 GFMUMMYWRQOPDS-UHFFFAOYSA-N 417.462 2.100 0 40 HEAB CS(=O)(=O)c1ccc([C@H](O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1 65476499 GFWCDTPPIJQSCY-QGZVFWFLSA-N 403.481 2.486 0 40 HEAB COc1ccc(NC(=O)Cn2ccn(-c3cc(F)ccc3C)c(=O)c2=O)cc1OC 67320341 AFNUTJBCTDFLJR-UHFFFAOYSA-N 413.405 2.103 0 40 HEAB CN(CCC(=O)Nc1cccc(S(N)(=O)=O)c1)[C@@H]1CCCN(c2ccccc2)C1 72308353 MARNCYZREXQRJP-LJQANCHMSA-N 416.547 2.263 0 40 HEAB C[C@H](Oc1ccccc1C(F)(F)F)C(=O)N1CCC[C@H]([C@@]2(C)NC(=O)NC2=O)C1 79016170 VOSGNMKOIJJYAF-OAVHHTNSSA-N 413.396 2.309 0 40 HEAB CNC(=O)c1cccc(NC(=O)NC[C@@H](O)COc2cccc(C(F)(F)F)c2)n1 83882354 HGICEZOQXHTJDN-GFCCVEGCSA-N 412.368 2.021 0 40 HEAB COc1ccc(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)Nc3ccc5c(c3)OCO5)[C@H]4C2=O)cc1 85419034 OASCBZDYKZJRRF-USKVXJDGSA-N 420.421 2.349 0 40 HEAB O=C(NCCN1CCOCC1)c1cc(-c2cn(-c3ccccn3)cn2)n2ccccc12 96154934 SHZQVBBFGIOLIT-UHFFFAOYSA-N 416.485 2.249 0 40 HEAB Cc1ccc(CNC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1F 96930954 BOSDXQBUBJXEFC-UHFFFAOYSA-N 416.472 2.146 0 40 HEAB Cc1cccc(-c2noc(CNC(=O)c3cccc(N(C)S(C)(=O)=O)c3)n2)c1 222423903 PWGCOODFAVLZDY-UHFFFAOYSA-N 400.460 2.371 0 40 HEAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@@H](C(C)=O)[C@@H]3C2=O)cc1 229804816 MLRNODBQBXSTEP-IVAOSVALSA-N 401.422 2.357 0 40 HEAB O=C(NCc1ccnc(N2CCOCC2)c1)c1ccnc(OCC2CCOCC2)c1 253401685 NKPSSCSWGQWCPS-UHFFFAOYSA-N 412.490 2.049 0 40 HEAB COc1cc(C(=O)N2CCC[C@H](CC(=O)NCc3nonc3C)C2)c2ccccc2n1 257240845 HVJTWMMBXNIMQU-OAHLLOKOSA-N 423.473 2.494 0 40 HEAB O=C(N[C@H]1CCCN(c2ccccn2)C1)c1ccccc1OCCN1CCOCC1 257250257 JLUFQANWWOOFBS-IBGZPJMESA-N 410.518 2.191 0 40 HEAB C[C@H](Oc1ccc(S(=O)(=O)NC2CCCCCC2)cc1)C(=O)N1CCOCC1 408595666 QYJPHKBDKZTTRD-INIZCTEOSA-N 410.536 2.314 0 40 HEAB CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)NCCOC)cc1 408606198 OCNMLYFHJQMJNV-UHFFFAOYSA-N 408.476 2.028 0 40 HEAB O=C(O)[C@@H]1CCN(C(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)C1 532676533 LGAOAKQLHRXRCQ-CQSZACIVSA-N 409.280 2.234 0 40 HEAB CC[C@@H]1CN(S(=O)(=O)c2ccccc2S(N)(=O)=O)c2cccc(Cl)c2O1 543164165 VFRIMRHWIABOLX-LLVKDONJSA-N 416.908 2.354 0 40 HEAB CCOCCOc1ccc(CNC[C@]2(O)CCCN(c3cc(NC)ncn3)C2)cc1 585270035 CJAZMLCTIBGXSW-JOCHJYFZSA-N 415.538 2.055 0 40 HEAB COc1ccc(OC[C@@H](O)CN(C)Cc2cccc(CN3CCOCC3)c2)cc1 585271726 GWCVDQKYROFAOP-NRFANRHFSA-N 400.519 2.399 0 40 HEAB Cc1nnc([C@H]2Cc3ccccc3CN2C(=O)c2cnc3nc(O)nc(O)c3c2)o1 606380467 DGNNCYKJIVEEKG-OAHLLOKOSA-N 404.386 2.067 0 40 HEAB COc1ccc(CNC(=O)NCC2(N3CCOCC3)CCSCC2)cc1OC 1776008639 LMYYVLWAYPZPHX-UHFFFAOYSA-N 409.552 2.101 0 40 HEAB O=C(c1ccccc1S(=O)(=O)C(F)F)N1C[C@@H]2CN(c3nccs3)C[C@H]2C1 1888879646 CNJOAQGVNDSNCS-VXGBXAGGSA-N 413.471 2.348 0 40 HEAB O=S(=O)(c1ccc(F)cc1)N1CC[C@H](COc2ccc3nnc(C4CC4)n3n2)C1 1888922171 OQXSYXWROQAWFJ-ZDUSSCGKSA-N 417.466 2.230 0 40 HEAB CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)(C)C)[C@@]12C(=O)N(C)c1ccccc12 989142 JYNBSUCPJVFGQL-JOCHJYFZSA-N 414.458 2.280 0 40 HEAB COc1ccc2c(c1)CCC[C@]21NC(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O 3291405 ZPWZTGGDCVITOL-QHCPKHFHSA-N 422.437 2.433 0 40 HEAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccccc3)o2)C1=O 3362959 OPFZCIBOSWEJQW-HXUWFJFHSA-N 423.454 2.327 0 40 HEAB CC(C)(C)NC(=O)NC(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 3365024 NSKFTRJLZJRDFW-UHFFFAOYSA-N 423.425 2.268 0 40 HEAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N[C@@H]1CCS(=O)(=O)C1 4045528 OQZZFQSQHKZUOY-OAHLLOKOSA-N 413.451 2.142 0 40 HEAB biogenic COc1ccc(-n2nc3c(c2NC(=O)C(=O)NCc2cccnc2)CSC3)cc1 4331010 YWGWLLTWKQWOEQ-UHFFFAOYSA-N 409.471 2.278 0 40 HEAB CCOC(=O)c1cnc(SCC(=O)OCC(=O)c2c[nH]c3ccccc23)nc1N 5689637 NYIRJSBIGKCWBP-UHFFFAOYSA-N 414.443 2.235 0 40 HEAB COc1cc([C@@H]2C(C(=O)O)=C(CO)Oc3cc4c(cc32)OCO4)cc(OC)c1OC 5809254 IVFHQTFNUWDEAD-SFHVURJKSA-N 416.382 2.296 0 40 HEAB CCc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 6319579 LTQQQMUZFIMGOT-UHFFFAOYSA-N 403.504 2.321 0 40 HEAB C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N(C)CCOc1ccc(Cl)cc1 6604637 DHJMYTWZSXUKBL-CYBMUJFWSA-N 411.911 2.325 0 40 HEAB CCCC[C@@]1(C)NC(=O)N([C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 8160754 AAOIQKFDXQVMNK-YCRPNKLZSA-N 402.495 2.351 0 40 HEAB COc1cccc(CNC(=O)CC[C@H]2N=C3c4ccccc4NC(=S)N3C2=O)c1 8210343 METHDHWPHKGSJL-QGZVFWFLSA-N 408.483 2.460 0 40 HEAB COc1ccc(-n2c(-c3ccc(F)cc3)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1 8744073 YNCWVAFUDUHJSW-UHFFFAOYSA-N 405.389 2.480 0 40 HEAB COc1ccc([C@H](CNC(=O)CN2C(=O)COc3ccccc32)N2CCCC2)cc1 8776281 VFJGCFVGXSYFKZ-FQEVSTJZSA-N 409.486 2.374 0 40 HEAB COC(=O)c1ccc([C@H]2c3c(-c4ccc(C)cc4O)n[nH]c3C(=O)N2CCO)cc1 8845678 XZURMQURUYJYJW-FQEVSTJZSA-N 407.426 2.415 0 40 HEAB CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OC(F)F)cc1 9138387 SXHBHTJOYRTOHA-AWEZNQCLSA-N 421.400 2.080 0 40 HEAB CS(=O)(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)CC1 10203266 UEDDEAFCHNWCFE-UHFFFAOYSA-N 410.499 2.257 0 40 HEAB CCc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc1 10680471 QHVHLDAOQJRWCQ-UHFFFAOYSA-N 414.574 2.442 0 40 HEAB CCCNS(=O)(=O)c1cccc(C(=O)OCc2nc(N)c3ccccc3n2)c1 11386736 IBRLBTXRQUYBGQ-UHFFFAOYSA-N 400.460 2.257 0 40 HEAB Cn1c(=O)c2cc(C(=O)Nc3ccccc3F)n(Cc3ccccc3)c2n(C)c1=O 11845057 NQXVEXXZFOKDJG-UHFFFAOYSA-N 406.417 2.478 0 40 HEAB Cc1csc2c(C3CCN(C(=O)[C@@H](C)N4C(=O)NC(C)(C)C4=O)CC3)nc(C)n12 12087553 OHYLADLCTLIEET-GFCCVEGCSA-N 417.535 2.438 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)NCCCn1cnc2ccccc21 12556172 DNIOSTCPQKTRRP-UHFFFAOYSA-N 400.504 2.415 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)N1CC(=O)Nc2ccccc21)[C@H](C)CC)C(=O)O 12889784 YIUVWIYYICLYRK-OSLDLMBLSA-N 418.494 2.185 0 40 HEAB biogenic Cc1ccc(-c2n[nH]c(SCC(=O)N3CC(=O)NC(=O)C34CCCCC4)n2)cc1 14117372 WIRZSEHXGKDOCO-UHFFFAOYSA-N 413.503 2.060 0 40 HEAB COc1ccc(OC)c(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)c1 14401661 VOJWCYNZCNYWRN-UHFFFAOYSA-N 408.476 2.113 0 40 HEAB O=C(NC[C@@H]1CCCO1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 14870395 FNNMWOGPFQRCGJ-AWEZNQCLSA-N 418.471 2.167 0 40 HEAB Cc1ccc2nc(C)c(Cc3nnc(SCC(=O)NC(C)(C)C)n3C)c(=O)n2c1 15859195 FFXXCYVDLGLUOL-UHFFFAOYSA-N 414.535 2.037 0 40 HEAB Cn1cc(C(=O)N2CCC(O)(Cn3ccc4nc(-c5ccncc5)ccc43)CC2)cn1 19290540 WDUDIMIOSROPJO-UHFFFAOYSA-N 416.485 2.499 0 40 HEAB NC(=O)[C@H]1CCCN(c2nc(N3CCCC3)nc3c2CN(Cc2ccccc2)CC3)C1 19372324 OMYCBRSHBSCTNR-IBGZPJMESA-N 420.561 2.337 0 40 HEAB CC1CCN(c2nc([C@@H](C)NC(=O)c3cc(C(F)(F)F)n(C)n3)cc(=O)[nH]2)CC1 19497009 DBCUZMPOFSUAQQ-LLVKDONJSA-N 412.416 2.250 0 40 HEAB Cc1nc(C)c(C(=O)N2C[C@H](C(=O)N(C)C)[C@]3(COc4ccccc4C3=O)C2)s1 19560168 UOBBXDSOUVIOTP-QVKFZJNVSA-N 413.499 2.182 0 40 HEAB CNc1nc(C2CCN(C)CC2)nc2c1CCN(C(=O)Cc1ccc(OC)cc1)C2 19707164 LSWVIUSWIMRSFJ-UHFFFAOYSA-N 409.534 2.464 0 40 HEAB Cc1cc(C)n(CC(=O)N2CCC[C@@H](N(C)S(=O)(=O)c3cccc(F)c3)CC2)n1 19749665 RUYXAZUAOVPWRG-GOSISDBHSA-N 422.526 2.341 0 40 HEAB CS(=O)(=O)N(CC(=O)NCc1ccc(-n2ccnc2)cc1)c1ccc(F)cc1 19934411 VVGVRYOAQZGKIB-UHFFFAOYSA-N 402.451 2.094 0 40 HEAB CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1ccnc1)c1ccccc1F 20458748 HJXQHUXFHDHXGG-UHFFFAOYSA-N 402.451 2.094 0 40 HEAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(Cc2ccccc2)CC1 20631924 SQSFRKRVQDYSQF-UHFFFAOYSA-N 413.543 2.429 0 40 HEAB CCOc1ccccc1N1CCN(C(=O)NC[C@@H](C(C)C)N2CCOCC2)CC1 26302202 WYQSBJNWAZMNPZ-FQEVSTJZSA-N 404.555 2.274 0 40 HEAB NC(=O)[C@@H]1CCCN1[C@H](C(=O)O)c1c[nH]c2ccc(NC(=O)c3ccccc3)cc12 31814872 RXNVMHGNFOPSAE-OALUTQOASA-N 406.442 2.496 0 40 HEAB COc1ccccc1N1C[C@H](C(=O)O[C@H](C)C(=O)Nc2ccnn2C(C)C)CC1=O 32957596 YCUKUELSMGDICU-HUUCEWRRSA-N 414.462 2.396 0 40 HEAB Cc1noc2nc(-c3cnn(C)c3)cc(C(=O)N3CCN(Cc4cccnc4)CC3)c12 36619045 PWPBRXOQACHXFJ-UHFFFAOYSA-N 417.473 2.285 0 40 HEAB COC(=O)Cn1cc(/C=C2\NC(=S)N(C)C2=O)c2cc(Br)ccc21 39556551 KUJOXGJJJDLCSE-XGICHPGQSA-N 408.277 2.264 0 40 HEAB CC(=O)NCCc1ccc(C(=O)Cn2c(S(C)(=O)=O)nc3ccccc32)cc1F 40127764 CMTRIGBDWXOWMA-UHFFFAOYSA-N 417.462 2.140 0 40 HEAB CC(C)(C)OC(=O)NC(C)(C)c1noc(CN2CCC(NC(=O)C3CC3)CC2)n1 48304161 WEGRKKGKLLJDFA-UHFFFAOYSA-N 407.515 2.320 0 40 HEAB COC(=O)c1ccc(C)c(S(=O)(=O)NCc2ccc(OC)c(OC)c2OC)c1 56105167 HBWKJHAVIXISCX-UHFFFAOYSA-N 409.460 2.286 0 40 HEAB O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)NCc1ccco1 56949830 ZFUWXKOSVBZQKO-UHFFFAOYSA-N 423.469 2.250 0 40 HEAB CN1CCN(C(=S)N=P(N2CCOCC2)(N2CCOCC2)C(C)(C)C)CC1 57638251 SGJONAATLYOTBQ-UHFFFAOYSA-N 417.560 2.013 0 40 HEAB Cc1ccc2c(c1)C(=O)C[C@@]1(CCC(=O)N([C@@H](C)C(=O)N3CCC(O)CC3)CC1)O2 72328080 IWWHPUDEEASAAR-HJPURHCSSA-N 414.502 2.083 0 40 HEAB COc1ccc(C[C@](C)(O)CNC(=O)C(=O)Nc2cc(Cl)ccc2OC)cc1 77184894 OIBOFAXXTFEEGD-FQEVSTJZSA-N 406.866 2.406 0 40 HEAB C[C@H](CS(C)(=O)=O)N(C)C(=O)c1cc(Cl)ccc1I 78994035 ITLWNQOFLCCMCY-MRVPVSSYSA-N 415.680 2.450 0 40 HEAB COc1ccc(C[C@](C)(O)CNS(=O)(=O)c2ccc(NC(C)=O)cc2C)cc1 90596265 PFQUCQYJQDNJLJ-FQEVSTJZSA-N 406.504 2.234 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)N[C@H](CC(=O)O)c2cccs2)c(C)c1 95349953 GHPFEYVXUNRXRT-CQSZACIVSA-N 410.517 2.366 0 40 HEAB O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCCc1c[nH]c2ccc(F)cc12 96114340 BYMMWTQTSQHZPK-IBGZPJMESA-N 408.433 2.497 0 40 HEAB biogenic CCN1CC2(CCN(C(=O)c3cc(C)on3)CC2)COc2ccccc2S1(=O)=O 96263498 NLYWIDDJGWAWGX-UHFFFAOYSA-N 419.503 2.309 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=S)N[C@@H]3C[C@H]4CC[C@H]3C4)CC2)cc1 102633564 IBLVXLPQNQQXJF-RLFYNMQTSA-N 409.577 2.065 0 40 HEAB Cc1ccc(S(=O)(=O)N(Cc2nc(C)cc(=O)[nH]2)c2ccc(C(=O)O)cc2)cc1 222557524 AOTUDYGBJHXZAI-UHFFFAOYSA-N 413.455 2.480 0 40 HEAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n1-n1cnnc1 223216574 ZRGQKNZLGCLANF-VQTJNVASSA-N 424.578 2.327 0 40 HEAB COc1ccccc1OC[C@@H](C)NC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224616683 DWAUPQUZZCRNTA-MRXNPFEDSA-N 406.504 2.208 0 40 HEAB COCCCNC(=S)Nc1nc(Sc2ncccn2)cc(N2CCCC2)n1 225900479 OIUJZIGOMRNVIM-UHFFFAOYSA-N 405.553 2.341 0 40 HEAB C[C@H](C(=O)N1C[C@@H]2CCC[C@](O)(c3cccnc3)[C@H]2C1)n1ncc2ccccc2c1=O 253374298 LWPRBQWKHIZCKX-GOQSBOLVSA-N 418.497 2.499 0 40 HEAB CN(C[C@]1(O)CCCN(c2nccn3cccc23)C1)C(=O)CC(C)(C)CC(=O)O 257240109 HSCKHZYZYIWBHS-OAQYLSRUSA-N 402.495 2.015 0 40 HEAB COc1ccc(NC(=O)c2nnc3n2C[C@H]2CN(C(=O)c4ccoc4)C[C@@H]2C3)cc1 306124546 BTJPDOQWCPYYLQ-LSDHHAIUSA-N 407.430 2.077 0 40 HEAB CCCNS(=O)(=O)c1ccc(OCC(=O)NCCCOC(C)C)c(Cl)c1 408554567 CDYTTZYFUJVNMQ-UHFFFAOYSA-N 406.932 2.338 0 40 HEAB CCC/C=c1\sc2n(c1=O)C(C)=C(C(=O)OCC)[C@@H](c1ccc3c(c1)OCO3)N=2 408733335 XOIXXLDOTCNDIG-WWQCUGACSA-N 414.483 2.388 0 40 HEAB C[C@H]1Oc2c(cccc2C(=O)N2CCN(c3ncnc4ccsc34)CC2)NC1=O 607529069 BGBHEZYSYFIJQS-GFCCVEGCSA-N 409.471 2.373 0 40 HEAB Cc1cncc(C(=O)N2CCCCCc3cc(F)ccc3OC[C@@H](O)[C@@H](O)CC2)n1 1615158932 GXCSYIBAAUGCER-VQTJNVASSA-N 417.481 2.284 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CC[C@H](Oc2ccncc2Br)C1 1776001825 MYMAZJBOXHRIFF-NSHDSACASA-N 402.270 2.291 0 40 HEAB CCCN1CCN(C(=O)CNC(C)=O)[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O 1848351798 IMHYNMLIHAXWOX-QFIPXVFZSA-N 407.514 2.482 0 40 HEAB Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccccc2C(=O)O)cc1 1423270 MQDIUYQLALOXSL-INIZCTEOSA-N 402.428 2.012 0 40 HEAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1ccccc1 3228151 PDNWHGGZCPFQFM-UHFFFAOYSA-N 417.483 2.066 0 40 HEAB COc1ccc(CCNC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1OC 3467393 NIIFNFBGWFULNH-UHFFFAOYSA-N 401.492 2.209 0 40 HEAB CCOC(=O)C1CCN(C(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)CC1 4986186 MTIOZTHBXXBRQB-UHFFFAOYSA-N 410.536 2.343 0 40 HEAB O=C([C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCCCCC1 5005508 HGMGHPUWXDNPHX-AWEZNQCLSA-N 408.549 2.495 0 40 HEAB Cc1ccc(NC(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)c(C)c1 5229065 UWPKEUKFKZOFQJ-UHFFFAOYSA-N 421.544 2.450 0 40 HEAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2ccc(O)cc2)ccc1Cl 5754093 JGCUOJAKXIILBX-UHFFFAOYSA-N 412.851 2.091 0 40 HEAB Cc1nnc(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)s1 6531096 IHHMVEPJUAOFBH-UHFFFAOYSA-N 420.907 2.436 0 40 HEAB CS(=O)(=O)N1CCc2cc(C(=O)Cn3cc(C(F)(F)F)ccc3=O)ccc21 6553502 ZVAKTZBDWQVGNU-UHFFFAOYSA-N 400.378 2.072 0 40 HEAB CCc1c(C)nc(-n2nc(C)cc2NC(=O)Cc2ccc(OC)c(OC)c2)[nH]c1=O 7422151 HMCYUBCRAHCNBD-UHFFFAOYSA-N 411.462 2.333 0 40 HEAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(Cc2nnc(-c3ccco3)o2)C1=O 9376879 BKCSUIQUGZEUOS-FQEVSTJZSA-N 410.386 2.458 0 40 HEAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3nnc(C)o3)C2=O)cc1 9455685 FEAGGTNBJJYSIW-UHFFFAOYSA-N 408.414 2.391 0 40 HEAB COc1ccccc1-n1ncc2c(=O)[nH]c(SCC(=O)Nc3cc(C)on3)nc21 9621920 NVGUGSLQHQNPLK-UHFFFAOYSA-N 412.431 2.145 0 40 HEAB CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC5(CC4)OCCO5)[C@H]3C[C@@]21O 12661502 NWQKPLHTFSPSHT-OCGYWYMHSA-N 423.550 2.103 0 40 HEAB biogenic CNC(=O)c1ccc(CN(C2CC2)S(=O)(=O)c2ccsc2C(=O)OC)cc1 12770882 LQHQRFIGBRNPEQ-UHFFFAOYSA-N 408.501 2.248 0 40 HEAB O=C(COC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O)NC(=O)c1ccc(OC(F)F)cc1 12909583 IIEXVUZAXMLWKF-PBWFPOADSA-N 409.385 2.483 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cccc(Cl)c1 13001691 HRCDYTKFIJUXMA-UHFFFAOYSA-N 400.909 2.342 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCN(C)C)c2ccc(F)cc2)cc1 13673556 GLNBTONXJUQDRW-UHFFFAOYSA-N 423.510 2.098 0 40 HEAB Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)c4cc(C5CC5)nn4C)[C@H]3C2)cc1 19211809 KQGIUSTWQVJQJL-AYBZRNKSSA-N 414.531 2.045 0 40 HEAB Cc1nn2c([C@@H]3CCN(C(=O)c4ccccc4)C3)ccnc2c1CN1CCOCC1 19707981 HVIXSHQSLNONMA-LJQANCHMSA-N 405.502 2.500 0 40 HEAB Cc1nc([C@@H]2CCCN(C(=O)c3ccc(=O)n(C)c3)C2)ncc1C(=O)N1CCCCC1 19763014 OFXGNADJWNRYRI-QGZVFWFLSA-N 423.517 2.130 0 40 HEAB O=C(CCN1C(=O)c2ccccc2S1(=O)=O)NCCSCc1ccccc1 23743626 MNFYVVWGAFFPMH-UHFFFAOYSA-N 404.513 2.271 0 40 HEAB COc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C(=O)NC(C)C 26112330 KCJPBBMCJDTVQE-UHFFFAOYSA-N 406.460 2.041 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)n(C)c1 29797907 LHKQNSSQMWJTAK-INIZCTEOSA-N 419.503 2.072 0 40 HEAB CCOC(=O)N1CCN(C(=O)CCCCCn2cnc3ccccc3c2=O)CC1 32095209 WGDCVSCECBWQJI-UHFFFAOYSA-N 400.479 2.258 0 40 HEAB COc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(CCNS(C)(=O)=O)cc2)cc1 32841064 YJJSDMYLGDQOCS-AWEZNQCLSA-N 405.472 2.215 0 40 HEAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(O[C@H](C)C(=O)O)cc3)C2=O)o1 33584434 TZGWIROLNJBJGF-PDICVPPASA-N 414.370 2.011 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1F 36398693 RHKHFKXNCGFDOD-UHFFFAOYSA-N 405.495 2.220 0 40 HEAB O=C(Cc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1)NCC(F)(F)F 44035728 VTDYPBVVWHTLCP-UHFFFAOYSA-N 407.348 2.454 0 40 HEAB CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CN3CCCC3)[C@@H](c3ccco3)C2)c1 44893752 NPICHWZLNAWVFG-GOSISDBHSA-N 416.503 2.425 0 40 HEAB O=c1n(Cc2c(F)cccc2Cl)nc2ccc(S(=O)(=O)N3CCCC3)cn12 49407848 ZGVPFGUNLKHTPY-UHFFFAOYSA-N 410.858 2.121 0 40 HEAB O=C(NC1CC1)c1ccn(-c2cc(SCC(=O)N3CCc4ccccc43)ncn2)n1 57520322 RBVKTKJDHQRBQY-UHFFFAOYSA-N 420.498 2.236 0 40 HEAB COc1ccccc1N1CC[C@H](CNC(=O)[C@H](C)Sc2nnnn2C2CC2)C1 70005311 SNDJVBZAGWYXLP-UONOGXRCSA-N 402.524 2.140 0 40 HEAB Cc1cccc(CN2CCN(C(=O)COC(=O)c3c(F)cc(N)cc3F)CC2)c1 72312509 KMRUWOVWZXCIBR-UHFFFAOYSA-N 403.429 2.357 0 40 HEAB O=C1N[C@]2(CCc3ccccc31)CN(Cc1ccccc1)C[C@H]2C(=O)N1CCOCC1 72334395 MVIKLPYATJXAJM-WIOPSUGQSA-N 419.525 2.092 0 40 HEAB Cc1cc(Cc2ccccc2)cc([C@@H]2CCCN(C(=O)CNS(C)(=O)=O)C2)n1 72356205 UVUPKUZIPOSVFQ-LJQANCHMSA-N 401.532 2.236 0 40 HEAB COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@@H](CNC4CCN(C)CC4)O3)no2)cc1 77263339 ZKOSZOKGYSBARL-QNWVGRARSA-N 415.534 2.485 0 40 HEAB biogenic,in-vitro COC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)N2CCN(Cc3ccccc3)CC2)cc1 79501682 RWGLZHALIFHASH-KRWDZBQOSA-N 424.501 2.328 0 40 HEAB CCCCOc1ccc(-c2nnc(CN3CCC[C@H](CS(N)(=O)=O)C3)o2)cc1 95397236 QEJBXGSHEGVZLF-HNNXBMFYSA-N 408.524 2.416 0 40 HEAB CCOc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]32)cc1 100033179 RFQJJVFEDIUGBY-RTBURBONSA-N 407.430 2.326 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)NCCOc2cc(C)cc(C)c2)Oc2ccccc21 224084064 STSREEXHKPURKX-FQEVSTJZSA-N 418.515 2.416 0 40 HEAB CS(=O)(=O)N(CC(=O)NC[C@@H]1COc2ccccc2O1)c1ccc(Cl)cc1 225243726 PBXFWBJXCKPELE-OAHLLOKOSA-N 410.879 2.062 0 40 HEAB CCc1cc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C3)ccc1OCC(=O)OC 226744200 CDUCZMOPUYEWFR-UHFFFAOYSA-N 418.471 2.187 0 40 HEAB CNC(=O)c1cccc([C@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)c2cnco2)c1 257201077 AGEIUKOVJFHCSV-MRXNPFEDSA-N 414.462 2.468 0 40 HEAB NC(=O)[C@@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1OCCN1CCCC1 257232056 GJGHYJGNMQBSSA-QHCPKHFHSA-N 422.573 2.333 0 40 HEAB O=C(N[C@H]1CCCN(c2ccccn2)C1)c1cccc(OCCN2CCOCC2)c1 257251740 JRZNRBOGMXPPEU-FQEVSTJZSA-N 410.518 2.191 0 40 HEAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)Cn4cccnc4=O)C3)o2)cc1 257259577 KYYONACWNBLIBV-QGZVFWFLSA-N 408.458 2.237 0 40 HEAB CN(C[C@@]1(O)CCCN(c2cnccn2)C1)C(=O)c1ccc(CN2CCCC2)cc1 257272758 NDSWKOWNNGAHIH-QHCPKHFHSA-N 409.534 2.176 0 40 HEAB C[C@@H]1CC[C@@H]2[C@@H](C1)c1c(ccc(C(=O)NCCNS(C)(=O)=O)c1O)OC2(C)C 257326257 WWMWMZKJVXZNLR-BPLDGKMQSA-N 410.536 2.362 0 40 HEAB Cc1ccc(CN2CC[C@]3(CCn4c3nn(Cc3cccs3)c(=O)c4=O)C2)s1 306143021 XRCBYHHIZJAWSD-FQEVSTJZSA-N 414.556 2.432 0 40 HEAB Cc1ncsc1CN1C[C@H]2Cc3nnc(C(=O)NCc4ccccc4)n3C[C@@H]2C1 306143530 YEQICXSMTWMIGI-SJORKVTESA-N 408.531 2.277 0 40 HEAB COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cccc1OC 408532347 OCLZJFDWNXQYEX-RIYZIHGNSA-N 423.443 2.235 0 40 HEAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3ncccc3C)n2C)c1 409156580 GLPOBWWTZCWZLO-UHFFFAOYSA-N 410.503 2.488 0 40 HEAB Cn1cc(C(=O)N2C[C@H]3OC[C@@H](CNC(=O)c4cccnc4)[C@H]3C2)c2ccccc21 575404122 LQSMEIXRJUDJCF-HGHGUNKESA-N 404.470 2.090 0 40 HEAB Cc1ccccc1S(=O)(=O)N1CCC2(CC1)CO[C@@H](CN1CCC[C@H]1CO)C2 585103485 GRZIRCVQUIEFCJ-RBUKOAKNSA-N 408.564 2.012 0 40 HEAB COc1c2c(c(CNC(=O)c3c(F)cccc3F)c3c1C(=O)N(C)CC3)OCO2 604404709 JKRPSXNVDIWCPO-UHFFFAOYSA-N 404.369 2.260 0 40 HEAB biogenic COc1cc(OC)c(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc(F)c1 806205 WBMHRVBOSOPGEZ-UHFFFAOYSA-N 424.450 2.116 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 814715 GMAIJQBNFMCGPS-UHFFFAOYSA-N 403.460 2.302 0 40 HEAB CCOC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c2[C@H]1c1cccnc1 2253693 TWWALKMAOMGAGF-GOSISDBHSA-N 418.453 2.253 0 40 HEAB Cc1c(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)c(=O)n(-c2ccccc2)n1C 3319223 SNNXTVVDOAJSDL-UHFFFAOYSA-N 423.425 2.051 0 40 HEAB COc1ccc(CCNC(=O)COC(=O)c2cccc(OC)c2OC)cc1OC 3385579 AIEVLIOLECOWIX-UHFFFAOYSA-N 403.431 2.237 0 40 HEAB Cc1cc2cc(CN(CCN(C)C)C(=S)NCCCN(C)C)c(=O)[nH]c2cc1C 4133569 JDXIRETXJKDOOD-UHFFFAOYSA-N 417.623 2.335 0 40 HEAB CC(=O)c1ccc(NC(=O)CSc2nnc3nc(O)c(C(C)(C)C)nn23)cc1 4251448 HAGHDKXDPBWKCE-UHFFFAOYSA-N 400.464 2.456 0 40 HEAB COc1cccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)c1 4472837 FHKZGJRODFJZBQ-SBCNTATESA-N 413.470 2.477 0 40 HEAB COc1ccc(C)cc1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 4483382 WOYULJCIKSXXKA-MSOLQXFVSA-N 411.393 2.075 0 40 HEAB COc1ccc(CCNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1OC 4850489 XAFVDTCJUIWYIZ-UHFFFAOYSA-N 416.499 2.060 0 40 HEAB Cc1cc(C)cc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)OCC(=O)NC3CCCC3)[C@@H]4C2=O)c1 4911056 ANIZHWPUKJCVAU-WWOUZDQESA-N 424.497 2.192 0 40 HEAB C[C@]12CC[C@@H]3[C@@]45CC[C@H](O)C[C@@]4(O)CC[C@@]3(O[C@H]5O)[C@@H]1CC[C@@H]2C1=CC(=O)OC1 5764548 LEXZZTKQKOEXQZ-RLWUSQHGSA-N 404.503 2.056 0 40 HEAB CCOc1ccc(N(CC(=O)NCCOC)S(=O)(=O)c2ccc(F)cc2)cc1 6595709 BMZBTZWSSGYBMZ-UHFFFAOYSA-N 410.467 2.182 0 40 HEAB O=C(Cn1c2c(sc1=O)[C@H]1c3ccccc3OC[C@H]1CS2)N1CCOCC1 6606369 MIGVWRFAGYLWKE-BLLLJJGKSA-N 404.513 2.015 0 40 HEAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1c(C)noc1C(C)C)n2C 7242274 YOEUCTBIDUISPR-UHFFFAOYSA-N 403.439 2.000 0 40 HEAB COc1ccc(Cl)cc1NC(=O)COC(=O)CCC(=O)Nc1nnc(C)s1 8474683 SMOHOONPKNZXMD-UHFFFAOYSA-N 412.855 2.409 0 40 HEAB C[C@@H](NCc1ccccc1CN1CCOCC1)C(=O)Nc1ccc2c(c1)OCCO2 8734781 CXEUJWRPZPBLNN-QGZVFWFLSA-N 411.502 2.407 0 40 HEAB COCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1cccc(F)c1 8943495 NAFKDVXCZWGSSV-UHFFFAOYSA-N 404.471 2.176 0 40 HEAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1cccc(-c2nnnn2C)c1 11336384 JSNMXWZNEKQDCF-QGZVFWFLSA-N 410.503 2.367 0 40 HEAB CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(S(N)(=O)=O)cc1 11694378 NIVMBHGQBGEHQO-UHFFFAOYSA-N 404.423 2.310 0 40 HEAB O=C(c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1)N1CCCc2ccccc21 12030515 VHSRGSIHRZQLSV-GOSISDBHSA-N 419.524 2.240 0 40 HEAB CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O 12995043 UQJSVNAAGNAHBX-UHFFFAOYSA-N 421.906 2.373 0 40 HEAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1 13069390 FBGYUSBAIBFDLN-UHFFFAOYSA-N 400.479 2.362 0 40 HEAB CC(=O)NCCOC(=O)c1cc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)ccc1Cl 13119701 NESDUGPCHBFRDX-BETUJISGSA-N 416.927 2.300 0 40 HEAB COc1ccc(N(CCCC(=O)NC[C@H]2CCCO2)S(C)(=O)=O)cc1Cl 13682681 NDSRAGWLYANRLQ-CQSZACIVSA-N 404.916 2.190 0 40 HEAB C[C@H](OC(=O)CCc1c[nH]c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1 14067297 FORIQGNMBMOCSL-ZDUSSCGKSA-N 415.471 2.318 0 40 HEAB COc1cc(CCNC(=O)CNC(=O)c2ccc3c(c2)OCO3)ccc1OC(F)F 14171325 XIPBZIUSYJUELX-UHFFFAOYSA-N 422.384 2.114 0 40 HEAB O=C(CCN1CCc2ccccc21)N1CCO[C@H](c2nc(-c3ccncc3)no2)C1 19375425 AAJAXHFUMNHWJX-IBGZPJMESA-N 405.458 2.484 0 40 HEAB C[C@@H]1CCCN(CC(C)(C)NC(=O)c2cc(C3CC3)n([C@@H]3CCS(=O)(=O)C3)n2)C1 19496538 SICLQQZOPMUEEB-NVXWUHKLSA-N 422.595 2.360 0 40 HEAB CN1CCN(C(=O)CN2C[C@H](c3ccc(Cl)cc3)[C@@H](c3csnn3)C2)CC1 19589749 IZQLYDYEFDECBA-SJORKVTESA-N 405.955 2.149 0 40 HEAB CC1CCN(CC2(NC(=O)CCn3cnc4c(cnn4C)c3=O)CCCCC2)CC1 19662619 UYFHJBJIHPLCEG-UHFFFAOYSA-N 414.554 2.071 0 40 HEAB CNc1nc([C@H]2CCCN2C(=O)Cc2ccc(OC)cc2)nc2c1CCN(C(C)=O)C2 19707190 CSANWCIIQLKVOJ-HXUWFJFHSA-N 423.517 2.338 0 40 HEAB COc1ccc(S(=O)(=O)CCNC(=O)c2nc3cc(Cl)ccc3n2C)cc1 19714267 TVVFCIHZNVVVJD-UHFFFAOYSA-N 407.879 2.439 0 40 HEAB CCCn1c(CSc2nnc(N)s2)nc2cc(S(=O)(=O)N(C)C)ccc21 21170875 SEKQCBOZISCAJE-UHFFFAOYSA-N 412.566 2.423 0 40 HEAB CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1ccc2c(c1)CCC2 21782166 SRPDHKMZRDPZLT-UHFFFAOYSA-N 423.560 2.292 0 40 HEAB CN(C)[C@@H](CNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)Cc1ccccc1 24551726 MJXCDTOUIOPLSU-IEBWSBKVSA-N 409.486 2.057 0 40 HEAB COc1ccc(NC(=O)[C@H](C)n2cncn2)cc1NS(=O)(=O)c1ccc(F)cc1 24745660 BGUPUMUVZHVHFM-LBPRGKRZSA-N 419.438 2.426 0 40 HEAB CC[C@]1(C)NC(=O)N(NC(=O)CN2Cc3ccccc3[C@H](c3ccccc3)C2)C1=O 26918790 XMIAUYVDHOVIRH-CVDCTZTESA-N 406.486 2.386 0 40 HEAB C[C@H](C(=O)NCCNS(=O)(=O)c1cccc(Cl)c1)n1cnc2ccccc21 30646991 YPTAIJGLSBRFPO-CYBMUJFWSA-N 406.895 2.345 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)cc1C 32911085 IFPABEZEEPNRMU-QGPMSJSTSA-N 410.536 2.208 0 40 HEAB CCOCCCNC(=O)CN(CC)S(=O)(=O)c1ccc(Br)cc1 39985363 RPTCEKGUHMDQIZ-UHFFFAOYSA-N 407.330 2.003 0 40 HEAB Cc1cc(NC(=O)Cc2noc(C(=O)NCCc3c[nH]c4ccc(F)cc34)n2)no1 40286584 ZLBWDSJTPMPUFF-UHFFFAOYSA-N 412.381 2.140 0 40 HEAB Cc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(F)c3)c2=O)cc1F 40478206 YKNUZCHYKCKWMW-UHFFFAOYSA-N 410.384 2.262 0 40 HEAB CN(C)C(=O)Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1 45961336 KDEWWFJUBYSQDW-OAHLLOKOSA-N 409.442 2.038 0 40 HEAB CC1CCC(NS(=O)(=O)CC(=O)NCCc2ccc(OC(F)F)cc2)CC1 58231528 VTOBVJXPGKMXHW-UHFFFAOYSA-N 404.479 2.445 0 40 HEAB O=C(CNC(=O)N1CCN(c2ccccc2)CC1)NCCc1c[nH]c2ccccc12 71283474 VYXMQRQIXKTRAM-UHFFFAOYSA-N 405.502 2.358 0 40 HEAB C[C@@H](NC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)C(=O)N1CCOCC1 80329391 WYMRNLZQHBBZOU-CYBMUJFWSA-N 415.321 2.072 0 40 HEAB Cn1c(CNC(=O)c2cc(Br)ccc2-n2cnnn2)nc2ccccc21 96230776 YLPLBIPXUPUISY-UHFFFAOYSA-N 412.251 2.242 0 40 HEAB C[C@@H]1CCc2c(sc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](O5)[C@@H]4C3=O)c2C(=O)NC2CC2)C1 102629273 LFLKOJFMBCEENL-ODMKMIGASA-N 400.500 2.432 0 40 HEAB COc1ccc(OC)c2c1CN(C[C@H](O)COc1cccc(C(C)=O)c1)C[C@@H]2O 105647675 VKHDSJUQOZRMLQ-LPHOPBHVSA-N 401.459 2.195 0 40 HEAB C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(c1ccccc1F)S(C)(=O)=O 220301204 GFUNFBGTICAMKQ-KRWDZBQOSA-N 419.522 2.325 0 40 HEAB CCS(=O)(=O)Nc1ccc(C(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)cc1 225963948 GAGOETAVEPKDGM-KRWDZBQOSA-N 404.444 2.029 0 40 HEAB C[C@H]1CCC[C@@H](C)N1C(=O)CN1CC[C@]2(CCC1=O)CNC(=O)c1ccccc1O2 247889849 UYZMGPJFYFLLIX-SAHWJRBASA-N 413.518 2.350 0 40 HEAB CC(=O)N1CCc2cc(NC(=O)[C@H]3[C@H]4C=C[C@@]5(CN(C6CCCC6)C(=O)[C@H]35)O4)ccc21 247913657 FDFFYJSHTCQGFX-XBJMDHIQSA-N 421.497 2.259 0 40 HEAB Cc1cc(N2CCC[C@](O)(CNC(=O)CCCN3Cc4ccccc4C3)C2)ncn1 257260357 LCNLWQVXSKHHSQ-QHCPKHFHSA-N 409.534 2.029 0 40 HEAB COC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1C 408587109 BKVYOKQTDSOXIX-MRXNPFEDSA-N 406.504 2.003 0 40 HEAB CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(C(=O)OC)cc2)ccc1OCC 408697740 LRVMJKNCJSMGHV-UHFFFAOYSA-N 406.460 2.422 0 40 HEAB COc1cccc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)c1OCC(=O)O 409216105 DYVCTYXVMWATEP-VGOFMYFVSA-N 423.443 2.394 0 40 HEAB CS(=O)(=O)c1ccc(C(=O)N[C@H]2c3ccccc3C[C@@H]2O)cc1Br 539864955 FBBDYIPYFFEXKT-HOCLYGCPSA-N 410.289 2.241 0 40 HEAB COc1ccc(NC(=O)c2c3c(nn2[C@H]2CCS(=O)(=O)C2)CCC3)c(OC)c1 585188800 SRFCBPOPJIJIGW-LBPRGKRZSA-N 405.476 2.001 0 40 HEAB OCCOCCOc1ccc(CN2C[C@H](O)[C@@H](Oc3cccc(Cl)c3)C2)cc1 585268702 FVWCNRZTDMFUMI-SFTDATJTSA-N 407.894 2.352 0 40 HEAB COc1cc(N2CCN(C(=O)c3cc(-c4ccc(F)cc4)nn3C)CC2=O)ccn1 1775974818 RNWZZPIFXASQGK-UHFFFAOYSA-N 409.421 2.119 0 40 HEAB O=S(=O)(c1cccnc1)N1CCC(CNc2ncc(Br)cn2)CC1 1775996245 IQGBGQAPUVCGDI-UHFFFAOYSA-N 412.313 2.147 0 40 HEAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Oc1ccc2c(c1)OCO2 3414211 BXBBYNYRQPUUGT-FPYGCLRLSA-N 417.439 2.055 0 40 HEAB COc1ccc(CCNC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Cl)C2=O)cc1 3462762 VNOLXNBQCFFFIP-NRFANRHFSA-N 415.877 2.475 0 40 HEAB CC(C)OCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCOc1ccccc1 4317960 NHTMUAYJJLAYIO-UHFFFAOYSA-N 415.494 2.119 0 40 HEAB O=C1[C@H]([C@]2(O)C(=O)Nc3ccccc32)CCCC[C@@H]1[C@@]1(O)C(=O)Nc2ccccc21 5006850 IYEDRRJMGSUENE-UPQFZMOLSA-N 406.438 2.042 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)Cc2csc(-c3ccccc3)n2)cc1 6760689 RKRQTVJCVKJGLX-UHFFFAOYSA-N 401.513 2.359 0 40 HEAB CCOC(=O)c1sc2ncn(CCN3C(=O)c4ccccc4C3=O)c(=O)c2c1C 7439153 HFKSCJKTUNHUGY-UHFFFAOYSA-N 411.439 2.239 0 40 HEAB NC(=O)c1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 7683600 LDYROOCWEXHNLY-MRXNPFEDSA-N 407.879 2.231 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCC[C@H](C(N)=O)C1 7990742 ZFDYYIYKCPOSSL-AWEZNQCLSA-N 419.478 2.272 0 40 HEAB C[C@@H](NC(=O)C1CCN(C(=O)c2cccs2)CC1)c1ccc(S(N)(=O)=O)cc1 8193765 AQVOTCNNTOHWMF-CYBMUJFWSA-N 421.544 2.125 0 40 HEAB CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)CCc3ccccc3)cc2C1 8840382 UXALNQVQHPJTHM-UHFFFAOYSA-N 408.545 2.379 0 40 HEAB CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C(=O)N[C@H]2C[C@H](C)CC(C)(C)C2)n1 9037674 ZVOVIBLMSHFQGQ-WFASDCNBSA-N 414.510 2.096 0 40 HEAB CCN1CCC[C@H]1CNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 9482290 NLIDYBIGTXEDPV-IBGZPJMESA-N 422.529 2.198 0 40 HEAB O=C(N[C@@H]1CCOc2ccccc21)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 9549086 OMLDBAJUVZIJGM-VQIMIIECSA-N 416.499 2.398 0 40 HEAB O=C(c1ccc2c(=O)[nH][nH]c(=O)c2c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 9671041 XDDRLRBNCIBUOW-UHFFFAOYSA-N 418.375 2.198 0 40 HEAB COc1cccc(NC(=O)c2cn(C)c3c(=O)n(-c4ccc(F)cc4)c(=O)[nH]c23)c1 9820349 SAAPSSQYUYVTSV-UHFFFAOYSA-N 408.389 2.418 0 40 HEAB COc1ccc(N(CC(=O)NCCCc2ccccc2)S(C)(=O)=O)cc1OC 10110226 RUHNGKLLSRXQDW-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCCN1CCCC1 10450192 SXBJBLAMTMBDEG-UHFFFAOYSA-N 423.579 2.332 0 40 HEAB COc1cccc(N2CCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)c1 12532015 HZUROCGMSRUARE-UHFFFAOYSA-N 417.469 2.300 0 40 HEAB O=C(CSc1nnc2ccccn12)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 12600977 LWBWBZGYAUVPOR-MRXNPFEDSA-N 416.528 2.037 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1 13075277 DADRFJAZKYYCLR-UHFFFAOYSA-N 421.494 2.169 0 40 HEAB O=C(Cn1nc2c(cc1=O)CCc1nc(N3CCCCC3)ncc1-2)N1CCCCCC1 13265703 LPQKQAWGPHVUTO-UHFFFAOYSA-N 422.533 2.192 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccccc3)CC2)cc1 13598007 INKFULVHFNENLA-UHFFFAOYSA-N 419.572 2.466 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)CCCn2nc(-c3cccs3)ccc2=O)cc1 13698671 KDNSGDVBWLFPBH-UHFFFAOYSA-N 418.500 2.038 0 40 HEAB COc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1S(=O)(=O)N1CCCCC1 14291829 CVODNAORFLUCRI-UHFFFAOYSA-N 417.487 2.221 0 40 HEAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)NC(=O)CO3)C1=O 16619010 QVULMZQTELYBGK-OAQYLSRUSA-N 411.389 2.197 0 40 HEAB Cc1ccn2cc(C(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3O)nc2c1 17360551 FUISEHRRKBUHHO-UHFFFAOYSA-N 400.460 2.385 0 40 HEAB Cc1noc(C)c1CC(=O)N1CCC(Cc2c(CN(C)C)cnc3ccnn23)CC1 19704758 ORKMITXWEVXBQN-UHFFFAOYSA-N 410.522 2.420 0 40 HEAB CNC(=O)c1cnc([C@H]2CCCN(C(=O)CCc3cc(OC(C)C)no3)C2)nc1C 19763768 BPAQPNZHUVWCEL-HNNXBMFYSA-N 415.494 2.259 0 40 HEAB C[C@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)NCCN1CCOCC1 20546437 LKDXUSAISLIZGL-ZDUSSCGKSA-N 420.893 2.151 0 40 HEAB CCc1ccc([C@@H](C)NC(=O)Cn2cc(S(=O)(=O)N(CC)CC)ccc2=O)cc1 24719395 OQSRPPNJEHDPJR-MRXNPFEDSA-N 419.547 2.319 0 40 HEAB Cc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 36398670 WLSZEAWWMMQCNF-UHFFFAOYSA-N 413.543 2.429 0 40 HEAB CS(=O)(=O)N1CC[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)Oc2ccccc21 38853826 JAHGZUOFZYVEIN-KRWDZBQOSA-N 404.444 2.014 0 40 HEAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)c1C 40158995 FVMQGOPTWDBIID-OWZDWXTDSA-N 408.520 2.492 0 40 HEAB COc1ccccc1N1CCN(CC(=O)Nc2ccccc2C(=O)NC2CC2)CC1 57363067 AECLTYDRPCCOHB-UHFFFAOYSA-N 408.502 2.348 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2F)CC1 58470140 WRGAJIWVICYGTE-HZPDHXFCSA-N 407.467 2.067 0 40 HEAB Cc1ccc2c(c1)CN(C(=O)C[C@@H]1CCS(=O)(=O)C1)CC1(CCN(C)CC1)O2 72394153 WAIQWYKKQAFHHO-KRWDZBQOSA-N 406.548 2.005 0 40 HEAB Cn1nc(C2CCN(C(=O)c3cncc(Br)c3)CC2)n(C2CC2)c1=O 77148409 RTXJSKHMFFCIGU-UHFFFAOYSA-N 406.284 2.094 0 40 HEAB COc1ccc(NC(=O)C(=O)NCC[C@H](O)c2ccc3c(c2)OCO3)cc1Cl 90612699 RBRZWXJXBVUTAL-AWEZNQCLSA-N 406.822 2.256 0 40 HEAB COC(=O)c1nc(NC(=O)Cc2ccc(-n3cnnn3)cc2)sc1CC(C)C 96117075 HYJXFQXHWJBFPM-UHFFFAOYSA-N 400.464 2.285 0 40 HEAB COc1cc(/C=C2/N=C(c3ccccc3F)OC2=O)cc(OC)c1OCC(N)=O 96920263 HUEZJTPUJSYBQV-VGOFMYFVSA-N 400.362 2.052 0 40 HEAB O=C(NCc1cc2c(cc1OC(F)F)OCO2)[C@H]1CSCN1C(=O)C1CCC1 97014154 YLGXAKBXNCBETL-GFCCVEGCSA-N 414.430 2.335 0 40 HEAB O=C(Nc1cccc(F)c1)[C@H]1[C@@H]2C=C[C@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@H]13)O2 101459398 WZFTUHXVMMWYQJ-JLEJFLCFSA-N 408.385 2.480 0 40 HEAB COC(=O)c1ccc(C)c(NC(=O)CN(Cc2ccc(C)cc2)S(C)(=O)=O)c1 223884853 VPORQAGNUMPWBH-UHFFFAOYSA-N 404.488 2.490 0 40 HEAB COC(=O)c1ccc(C)c(NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)c1 225574040 CHXBLNGJGQQOCC-UHFFFAOYSA-N 406.460 2.195 0 40 HEAB CN(CC(=O)O)C(=O)[C@@H]1OCC(=O)N(c2ccc(Cl)cc2)[C@@H]1c1ccccc1 257309260 UAGINLRVTRVSFO-RTBURBONSA-N 402.834 2.356 0 40 HEAB CC(=O)NCC(=O)N1CCC[C@H]1C(=O)NC[C@@H](C)c1c(Cl)cccc1Cl 590674964 FPIXPSBFWODFFY-ABAIWWIYSA-N 400.306 2.340 0 40 HEAB Cc1nc(N2CCOCC2)cc(N2CCN(c3nc4ccccc4nc3C)CC2)n1 1859819242 RCMGBWGFDBWSCD-UHFFFAOYSA-N 405.506 2.200 0 40 HEAB COCCn1cnc2c(N3C[C@H]4CN(C(=O)Nc5ccccc5)C[C@@H]4C3)ncnc21 1888930537 POHMGOYAEFLJNK-HOTGVXAUSA-N 407.478 2.073 0 40 HEAB O=C(c1cccc(Cl)c1)N1CC[C@@]2(COCc3cnc(N4CCOCC4)nc32)C1 2055796212 SFZMHAQMMVNQLD-NRFANRHFSA-N 414.893 2.281 0 40 HEAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1 630698 AQJLJHKSXYFZMD-JLUCKKNBSA-N 401.469 2.255 0 40 HEAB Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)N(C)[C@@H](C)CCc3ccco3)C2)cnn1C 2733185 FIVLMKMVWVZIEZ-RDJZCZTQSA-N 422.551 2.202 0 40 HEAB C=C1c2cc3c(cc2C[C@@H]2N1C(=O)[C@H](C)N1C(=O)c4ccccc4[C@]21O)OCCCO3 4090392 UXSPXGUJOHSEOX-WVRMYWEISA-N 418.449 2.275 0 40 HEAB biogenic Cc1cccc(C(=O)NCCS(=O)(=O)N2CCN(c3ccccc3F)CC2)c1 4323080 PWAVXXHOAZUGSA-UHFFFAOYSA-N 405.495 2.016 0 40 HEAB CCOC(=O)C1=NN(C(C)=O)[C@@]2(CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)C1 5021931 CRNFPEIAHAAUQB-QGZVFWFLSA-N 412.229 2.167 0 40 HEAB CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1 5929989 NGOYELWWXCZXRE-QFIPXVFZSA-N 423.513 2.333 0 40 HEAB O=S1(=O)CC[C@@H](N(C[C@H]2CCCO2)S(=O)(=O)c2ccc3ccccc3c2)C1 7216109 NQIFFBRQFCAXLH-QZTJIDSGSA-N 409.529 2.197 0 40 HEAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)C1=O 8634515 DREMDEPPRACXER-SFHVURJKSA-N 403.341 2.414 0 40 HEAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1cccc(OC)c1 9761795 GPWWTWKAKBMSOX-UHFFFAOYSA-N 423.425 2.435 0 40 HEAB CCCN1C(=O)N[C@H](CCC(=O)N[C@H]2CC3(CCOCC3)Oc3ccccc32)C1=O 12087010 NLKGJVUOICQEOW-SJORKVTESA-N 415.490 2.286 0 40 HEAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1cc(C)nc2c1cnn2C(C)C 13003950 HBNQZEIGOBEBHU-UHFFFAOYSA-N 415.519 2.300 0 40 HEAB COc1cc(NC(=O)c2ccco2)c(C(=O)NCCCN2CCCC2=O)cc1OC 14246481 BGVAMQKAWPTNBE-UHFFFAOYSA-N 415.446 2.291 0 40 HEAB O=C(CN1CCOCC1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 14324944 HWBFNDGLENZHGE-UHFFFAOYSA-N 423.542 2.339 0 40 HEAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCc2cc3ccccc3nc21 15841775 MCMVNMREIVQATL-UHFFFAOYSA-N 423.494 2.459 0 40 HEAB CC(C)[C@@H](NC(=O)CN1CCC(C(=O)N(C)C)CC1)c1ccc2c(c1)OCCO2 16339734 IANQHHPBXGBVBO-OAQYLSRUSA-N 403.523 2.071 0 40 HEAB CCn1cc(S(=O)(=O)N2CCN(Cc3cccc(Br)c3)CC2)cn1 17089498 GKQTVJNWLDTUNQ-UHFFFAOYSA-N 413.341 2.172 0 40 HEAB CC(C)(C)n1cc2c(n1)[C@H]1CN(C(=O)c3cccc(S(N)(=O)=O)c3)C[C@H]1CC2 19084885 NPZKXTYIDIHWMR-PBHICJAKSA-N 402.520 2.088 0 40 HEAB Cc1ccc2oc(C(=O)N3CCC4(CC3)NC(=O)c3cccnc3N4C)cc(=O)c2c1 19220025 YGODJYLKXLJNJD-UHFFFAOYSA-N 418.453 2.309 0 40 HEAB O=c1[nH]c(-c2cnccn2)nc2c1CN(C[C@@H]1CCCN(Cc3ccccc3)C1)CC2 19371940 VGKQDFUSGYHHKB-LJQANCHMSA-N 416.529 2.497 0 40 HEAB CC(C)N1CCc2nc([C@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)[nH]c(=O)c2C1 19448319 RGXDEQVYBUPWCS-GOSISDBHSA-N 420.510 2.201 0 40 HEAB COCC(=O)NCc1cnc2cc(C)nn2c1C1CCN(C(=O)C2CCCC2)CC1 19743591 TYLLDPNRSXRPNV-UHFFFAOYSA-N 413.522 2.197 0 40 HEAB CN1CCN(C(=O)c2ccc(=O)n(CC(=O)NC3CCCC3)c2)[C@@H](c2ccccc2)C1 19751217 NYBXTRFPWHUZMF-OAQYLSRUSA-N 422.529 2.036 0 40 HEAB COc1ccc(N(CC(=O)NCCCc2cccc(OC)c2)S(C)(=O)=O)cc1 22332504 DQKUMTOXDTVDHO-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB CCOC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O 23074713 CRIORLHKCKTWCY-LJQANCHMSA-N 401.444 2.331 0 40 HEAB COc1ccc(CC(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)c(OC)c1 24179165 FVUHZBJQTSQGBD-UHFFFAOYSA-N 412.486 2.362 0 40 HEAB Cc1ccc(N2N=C(C(=O)Nc3cccc(Oc4cnccn4)c3)NCC2=O)cc1 25264938 RLYCRZUZMUXMAS-UHFFFAOYSA-N 402.414 2.466 0 40 HEAB NC(=O)c1c(SCC(=O)Nc2ccc(F)c(F)c2)sc2c(O)cc(=O)[nH]c12 40268285 KAKTTWBREPXWKE-UHFFFAOYSA-N 411.411 2.403 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCCCc1ccc(F)cc1)O2 44906561 KTKRIWMAKRSMER-LJQANCHMSA-N 406.479 2.410 0 40 HEAB C[C@H]1Oc2ccccc2N(CC(=O)N2CCC[C@@H]2c2nnc3n2CCCCC3)C1=O 46352913 LXDRRTBMOKMUSX-NVXWUHKLSA-N 409.490 2.482 0 40 HEAB C[C@@H](NC(=O)c1ccoc1)C(=O)Nc1ccc(NC(=O)NC[C@H]2CCCO2)cc1 48235832 MUKXWXBMGVCKAF-CXAGYDPISA-N 400.435 2.337 0 40 HEAB O=C(CN1CCOCC1)N1CCC[C@H](c2nnc(-c3nccc4ccccc34)o2)C1 72390128 HUDHYHSZXXATRM-KRWDZBQOSA-N 407.474 2.323 0 40 HEAB CCN(C)S(=O)(=O)c1c(C)nn(Cc2cn(-c3ccc(Cl)cc3)nn2)c1C 84760889 SWBOOAHCCHWGHL-UHFFFAOYSA-N 408.915 2.423 0 40 HEAB Cc1cccc(S(=O)(=O)N2CC[C@]3(CN(c4ccsc4)C(=O)CN3C)C2)c1 96238182 NAIBHGDFKQAXIY-LJQANCHMSA-N 405.545 2.168 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21)Nc1ccccc1Cl 101166571 UCLTYJMPXLVNGY-JKSUJKDBSA-N 401.785 2.411 0 40 HEAB Cc1sc2nc([C@@H](C)OC(=O)CN3C(=O)[C@H]4CCCC[C@H]4C3=O)[nH]c(=O)c2c1C 102348867 ZHJRSDMMZJYVSG-RTXFEEFZSA-N 417.487 2.381 0 40 HEAB COC(=O)c1ccc(N2CCCC2)c(NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 102714437 ANIQLZPKZPAYEH-HOTGVXAUSA-N 413.474 2.187 0 40 HEAB Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)no1 111991799 FTWRKZMVWGVSTQ-IYBDPMFKSA-N 411.414 2.458 0 40 HEAB COc1ccc(OC)c(NC(=O)CSc2nc3ccsc3c(=O)n2CCO)c1 206597470 KNMXPCVDUKKVAS-UHFFFAOYSA-N 421.500 2.198 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)NCCOc2ccc(Cl)cc2)Oc2ccccc21 224227051 XPAPBHIMKAQSHS-SFHVURJKSA-N 424.906 2.452 0 40 HEAB O=C(c1cnc2ccccc2n1)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1 225758960 UJJNNMCYXDCQKF-UHFFFAOYSA-N 401.426 2.110 0 40 HEAB COc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1N1C(=O)CCC1=O 225802126 KUPPELHFOFBSRM-UHFFFAOYSA-N 400.522 2.159 0 40 HEAB O=C(c1c[nH]nc1-c1ccc2c(c1)OCCO2)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 253414711 YHZRXUHKOWFBOY-GOEBONIOSA-N 418.453 2.269 0 40 HEAB Cc1nc([C@H]2CCN(C(=O)[C@H]3CCCO3)C2)nc(C)c1CC(=O)NC1CCCC1 257241403 HXYGHCTZDHSXJP-QFBILLFUSA-N 400.523 2.190 0 40 HEAB O=C(c1ccc2[nH]nnc2c1)N1CCC[C@@](O)(CN2CCc3ccccc3C2)CC1 257259596 KZASYWKRJFSSOP-QHCPKHFHSA-N 405.502 2.373 0 40 HEAB COc1ccccc1[C@H](NC(=O)N1CCN(CC(=O)NC2CC2)CC1)c1ccccc1 517489539 NUVSJQLXPGVOSB-HSZRJFAPSA-N 422.529 2.390 0 40 HEAB CC(C)c1ccc(CN2CCc3oc(C(=O)NC[C@@H]4CN(C)CCO4)nc3C2)cc1 585112740 UTLJQOAWQJBKEA-LJQANCHMSA-N 412.534 2.417 0 40 HEAB O=C(c1ccc(Cn2ccnc2)cc1)N1CCN(c2nc(O)c(F)c(C3CC3)n2)CC1 1888921963 AQTTVWWJOBYEFC-UHFFFAOYSA-N 422.464 2.406 0 40 HEAB O=C(c1ccc2nn[nH]c2c1)N1C[C@H]2CN(c3ccc(Br)cn3)C[C@@H]2C1 2298243926 LCKCRTHDZOGVIH-CHWSQXEVSA-N 413.279 2.324 0 40 HEAB CCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nc2c1c(=O)n(C)c(=O)n2C 880822 USISXADSWTUWBG-UHFFFAOYSA-N 415.519 2.191 0 40 HEAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1cccs1 1470257 FEJJNSXFVKSMCS-MBSJSRAVSA-N 400.481 2.371 0 40 HEAB Cc1cc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n1 3366861 SWJUIOJCECXBOS-UHFFFAOYSA-N 407.426 2.278 0 40 HEAB COc1ccc(-n2nc3c(c2NC(=O)C(=O)NCc2ccncc2)CSC3)cc1 4331017 YERSVPXFPSCQAP-UHFFFAOYSA-N 409.471 2.278 0 40 HEAB Cc1ccc(NC(=O)CSc2ccccn2)cc1S(=O)(=O)N1CCOCC1 4835356 IOOCHCFHHMEQLP-UHFFFAOYSA-N 407.517 2.142 0 40 HEAB COc1ccc(C(=O)OCc2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1 4976116 ZEVXHDWWIZYEKT-UHFFFAOYSA-N 405.472 2.382 0 40 HEAB C[C@]12CC[C@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C#N)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 5530056 BAOMKOXOVLCSLQ-AACSBJFASA-N 401.503 2.223 0 40 HEAB COC(=O)Cc1nc2sc(C)c(C)c2c(=O)n1CC(=O)N1CCc2ccccc21 6882173 GYICFFXELRILRY-UHFFFAOYSA-N 411.483 2.380 0 40 HEAB CN(C(=O)CSc1nnc(Nc2ccccc2F)s1)[C@H]1CCS(=O)(=O)C1 7141450 DDNZAZOKIPFFAG-JTQLQIEISA-N 416.525 2.158 0 40 HEAB COc1cccc(NC(=O)CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c1 7458146 DMSMIUUJQREXGW-HNNXBMFYSA-N 410.474 2.329 0 40 HEAB Cn1c(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)nc2ccccc21 8157216 ZJOMCSPYJGGOAY-CQSZACIVSA-N 418.544 2.352 0 40 HEAB Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)N4CCCC4)nn23)cc1 9578420 FRJSEZRIHWAMCB-UHFFFAOYSA-N 424.530 2.120 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C(=O)N[C@@](C)(c2ccco2)C1=O 9578922 NLCPTYTUJMYYRS-NRFANRHFSA-N 407.430 2.488 0 40 HEAB O=C(NC1CCCCCC1)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F 12031251 VRCBIDQBHKFISH-OAHLLOKOSA-N 417.524 2.239 0 40 HEAB COc1ccc(-c2cc(C(=O)N3CCc4nc5ccccc5c(=O)n4CC3)n[nH]2)cc1 12087612 CIOWYWHCEGVKNU-UHFFFAOYSA-N 415.453 2.494 0 40 HEAB COc1ccc(/C=c2\sc3nc(=O)c(Cc4ccccc4Cl)nn3c2=O)cc1 13750622 ICTCAWOIXSMDAM-YVLHZVERSA-N 411.870 2.312 0 40 HEAB CCCc1nn2c(=O)cc(COC(=O)c3cc(OC)c(OC)c(OC)c3)nc2s1 15734275 GZCFLLPJHXTJSJ-UHFFFAOYSA-N 419.459 2.486 0 40 HEAB COc1ccc(OC)c(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=CC=NN2[C@H]3C(=O)C(C)(C)C)c1 15987463 APZLAPIVUFZDQS-XDKFSHSGSA-N 411.458 2.033 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nn2c(C)nc3ccccc3c2=O)c1 15993871 NUDNPTCMAHWXKN-UHFFFAOYSA-N 414.487 2.119 0 40 HEAB COc1ccc(C(=O)n2nc(C)c(S(=O)(=O)N3CCCCC3)c2C)cc1OC 16976090 FGNGJBOKFXXKED-UHFFFAOYSA-N 407.492 2.380 0 40 HEAB COc1ccc(CCCNC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1 20108790 NDEFDNKRBFRHNE-UHFFFAOYSA-N 423.510 2.196 0 40 HEAB CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(-n3cnnn3)cc2)cc1OCC 21308643 JBOAPYSEJSLFAH-UHFFFAOYSA-N 424.461 2.170 0 40 HEAB CC(C)c1ccc(-c2noc(Cn3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)n2)cc1 22425408 ANIGQABRIPYITH-UHFFFAOYSA-N 414.853 2.309 0 40 HEAB Cc1cc(C)c(NC(=O)CNC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)c(C)c1 23039838 FUCMYRFEUHXNFM-UHFFFAOYSA-N 414.506 2.263 0 40 HEAB C[C@H]1CCCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 23701713 LPOVRDVFHVAXHG-ZDUSSCGKSA-N 405.973 2.109 0 40 HEAB CCc1nn2c(=O)cc(CNc3ccc(S(=O)(=O)NC(C)C)cc3)nc2s1 30588004 PYRGAPKBBTUQMP-UHFFFAOYSA-N 407.521 2.012 0 40 HEAB C[C@@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C)C(=O)NC1CCCCCC1 32776459 GGGLLCRAYZEHOK-KGLIPLIRSA-N 414.597 2.112 0 40 HEAB Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)cn2)n1 32912300 YGALRBSCOKRRRK-UHFFFAOYSA-N 408.414 2.086 0 40 HEAB Cc1cccc(C)c1N(CC(=O)N1CCN(Cc2ccccc2)CC1)S(C)(=O)=O 33345152 JPJSMWAKDOZWJW-UHFFFAOYSA-N 415.559 2.414 0 40 HEAB Cc1cc(C(F)(F)F)nn1C[C@H](C)CNS(=O)(=O)c1cnn(C(F)F)c1 36614960 AQUTWWNYAAJLEV-MRVPVSSYSA-N 401.361 2.417 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)CC1 38730476 OSNIWRHSHDVXJK-MSOLQXFVSA-N 423.444 2.208 0 40 HEAB O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)N1CCN(c2ncccn2)CC1 57476772 GMSIIKXVTJFJMG-GOSISDBHSA-N 401.470 2.345 0 40 HEAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)N2CCC(c3n[nH]c(C4CC4)n3)CC2)no1 58251273 GLWRNHIIBPKNJS-GFCCVEGCSA-N 418.523 2.445 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccn(C(C)(C)C)n2)CC1 72271258 HAYDEFYELTWXLV-UHFFFAOYSA-N 409.512 2.282 0 40 HEAB O=C(CN1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2)NCCc1ccccc1F 72325866 DQPUSNFUCQKJOX-QHCPKHFHSA-N 424.476 2.049 0 40 HEAB C[C@@H](NC(=O)c1ccccn1)C(=O)N1Cc2ccccc2O[C@@]2(CCCN(C)CC2)C1 72395011 MKGIPLOZOWOIHP-HOYKHHGWSA-N 422.529 2.476 0 40 HEAB CN(C)CCNC(=O)C[C@H]1CC2(CCN(S(=O)(=O)C3CC3)CC2)c2ccccc21 96052916 TYQFOYQTPKDJHW-KRWDZBQOSA-N 419.591 2.068 0 40 HEAB COC(=O)c1ccc2[nH]c(CO[C@H]3CN(Cc4cccc(OC)n4)C[C@H]3F)nc2c1 96112390 PLGNFLQSYHQSAX-QAPCUYQASA-N 414.437 2.492 0 40 HEAB biogenic,in-vitro COCc1cc(=O)c(O)c([C@@H](CC(=O)OC)c2coc3ccc(OC)cc3c2=O)o1 96113881 BGWWZNZUVITXCZ-ZDUSSCGKSA-N 416.382 2.302 0 40 HEAB biogenic COCCN1C[C@@H]2[C@H](C1)C(=O)N(C)C21CCN(C(=O)Nc2ccccc2C)CC1 96143543 LGEZRPWTQUNEJD-ZWKOTPCHSA-N 400.523 2.028 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC3(CC[C@H](C(=O)N4CCCC4)O3)CC2)cc1F 96260921 IHUGHJPAAQXPLK-GOSISDBHSA-N 410.511 2.459 0 40 HEAB C[C@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 97133745 FDKNUIHNUVRPKS-YOEHRIQHSA-N 402.472 2.098 0 40 HEAB C[C@H](C(=O)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)n1ccnc1 97152415 NWVSQQKCFKNDTE-GFQQVXNGSA-N 414.443 2.026 0 40 HEAB O=C1CCCN1CCCC(=O)N1Cc2nc3cc(-c4ccc(F)cc4)nn3c(O)c2C1 100215625 HDAONFFNKGNDEU-UHFFFAOYSA-N 423.448 2.486 0 40 HEAB O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1ccc(NC(=O)c2ccco2)cc1 102709388 KGXQDVXDKDSPRH-CALCHBBNSA-N 407.426 2.099 0 40 HEAB O=C(Nc1cccc(CS(=O)(=O)N2CCCCC2)c1)[C@@H]1CO[C@@H]2C=CC=C[C@H]2O1 252586585 RBCHDPZKMSJUGK-AQNXPRMDSA-N 418.515 2.219 0 40 HEAB CO[C@@H]1CN(CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)CC[C@@]12CCCO2 257201336 AHGARTKMJFCTHC-XLIONFOSSA-N 418.519 2.463 0 40 HEAB COc1cccc(OC)c1C(=O)N1CCO[C@H](c2cccc(-c3cnc(N)nc3)n2)C1 257245249 IORIUYIBPMBKPL-IBGZPJMESA-N 421.457 2.352 0 40 HEAB CS(=O)(=O)N1CCCC[C@@H]1c1nnc(C2CCN(Cc3cccnc3)CC2)o1 257250868 JOJLLZWUPVGPNT-QGZVFWFLSA-N 405.524 2.331 0 40 HEAB Cc1ccc(C(=O)N2CCC[C@H](CC(=O)NCc3nonc3C)C2)cc1-n1cccn1 257284719 PDYIHVPHFNPZMI-QGZVFWFLSA-N 422.489 2.431 0 40 HEAB CO[C@H]1CC[C@H](C(=O)N[C@@H](C)C(=O)N2Cc3ccccc3OC[C@@H]2CN(C)C)CC1 257319533 VSXYBGSCLGPSRH-ZULIPRJHSA-N 417.550 2.048 0 40 HEAB Cc1ccsc1CN1CC[C@@]2(CCn3c2nn(Cc2cccs2)c(=O)c3=O)C1 306124745 BYBPZJCCZGYAKZ-HXUWFJFHSA-N 414.556 2.432 0 40 HEAB O=C1NC2(CCN(S(=O)(=O)c3cccs3)CC2)c2nc(NCC3CC3)sc21 306144992 ZUBOEGPSJGXSJH-UHFFFAOYSA-N 424.573 2.450 0 40 HEAB O=C(c1ccc(I)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 408621150 LEVBIEFXSVAUJK-PKCACUDHSA-N 419.218 2.485 0 40 HEAB CN(C)c1nc(SCC(N)=O)nc(Sc2ccc(Oc3ccccc3)nn2)n1 524735064 RVANEGMVSBQVNE-UHFFFAOYSA-N 415.504 2.249 0 40 HEAB C1CC2(CCO1)C[C@@H]2CN=c1[nH]c(=NC[C@@H]2CC23CCOCC3)[nH]c2c1SCC2 553542254 ALFGWPSHXODRET-CVEARBPZSA-N 416.591 2.426 0 40 HEAB O=C(N[C@H]1CCOC2(CCN(C(=O)Cc3cccc(F)c3)CC2)C1)c1ccnnc1 585102445 UDNMJUGPCHWZBM-IBGZPJMESA-N 412.465 2.128 0 40 HEAB CCOc1ccccc1OC[C@H](O)CN(C)Cc1ccc(OCCOCCO)cc1 585269871 OADTWTHZJZWBGJ-HXUWFJFHSA-N 419.518 2.345 0 40 HEAB Cc1n[nH]c(C)c1S(=O)(=O)N(C)C1CN(c2ncnc(-c3ccccc3)c2F)C1 1775973316 MPRFWWXUXWGFLD-UHFFFAOYSA-N 416.482 2.132 0 40 HEAB O=C(N1CC(n2nc(-c3ccncc3)ccc2=O)C1)C1(c2ccccc2)CCOCC1 1775974485 HNQACSCRRAOFQB-UHFFFAOYSA-N 416.481 2.437 0 40 HEAB Cc1nc(-c2ccc(S(=O)(=O)NCC3(O)CSCCSC3)cc2)co1 1888959367 BASNYFGQDPOGJS-UHFFFAOYSA-N 400.547 2.139 0 40 HEAB Cc1cccn2c(=O)c3cc(C(=O)NC[C@H]4COc5ccccc5O4)n(C)c3nc12 631227 FOMXXBASZGGXQY-AWEZNQCLSA-N 404.426 2.064 0 40 HEAB Cc1nc2sc3c(c2c2nnc(SCC(=O)N4CCOCC4)n12)CCCC3 1372311 CWZFTZAGMRCSAT-UHFFFAOYSA-N 403.533 2.477 0 40 HEAB O=C(NCc1c[n+]2ccsc2n1CCCS(=O)(=O)O)c1ccc(Cl)cc1 3170516 AXAJQKDHKQELDJ-UHFFFAOYSA-O 414.916 2.150 0 40 HEAB COc1ccc2c(C3COC(CCCNC(=O)OCC(N)=O)OC3)cccc2c1 3947856 OGKKHZMANPWMSD-UHFFFAOYSA-N 402.447 2.297 0 40 HEAB O=C(CSc1nc2ccccc2n1-c1ccccc1)N[C@H]1CCS(=O)(=O)C1 4829466 HNPHTDQPOWXVIQ-AWEZNQCLSA-N 401.513 2.421 0 40 HEAB COc1ccc(S(=O)(=O)Nc2cccc(N3CCCS3(=O)=O)c2)c(OC)c1 5075770 WIPHMKIVHINWKE-UHFFFAOYSA-N 412.489 2.045 0 40 HEAB CCOc1cc(/C=C2/NC(=O)NC2=O)c(Br)c(Br)c1O 5711629 RFZXFHHTXZQIGX-ZZXKWVIFSA-N 406.030 2.496 0 40 HEAB COc1ccc2c(C)c(CC(=O)N[C@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1 6418395 REDQCJGVSFJQFC-GOSISDBHSA-N 411.410 2.170 0 40 HEAB biogenic CCN(CC)S(=O)(=O)c1nnc(NC(=O)COc2ccc(Cl)cc2)s1 6817878 QPLPBECBPPTXDT-UHFFFAOYSA-N 404.901 2.240 0 40 HEAB O=C(CSc1nnc(-c2cccnc2)o1)N1CCN(C(=O)c2cccs2)CC1 6848928 NLTYADSRAMULIK-UHFFFAOYSA-N 415.500 2.270 0 40 HEAB COc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1F 7360573 CYVZIUAASDIJJM-UHFFFAOYSA-N 414.480 2.420 0 40 HEAB O=C(OCc1cc(=O)n2ccsc2n1)C1CCN(C(=O)c2cccs2)CC1 7594530 ZMMHTDQRHPUHHA-UHFFFAOYSA-N 403.485 2.413 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)OCc1cc(=O)n2c3c(sc2n1)CCCC3 8038913 WISWBMMTAYQDLV-UHFFFAOYSA-N 411.439 2.286 0 40 HEAB COc1ccc(CN(CCO)C(=O)COc2ccc3ccc(=O)oc3c2)cc1OC 8764304 ARFGUMOQWHZCJU-UHFFFAOYSA-N 413.426 2.210 0 40 HEAB biogenic O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1nnc(-c2ccc3c(c2)OCO3)o1 9701601 PWTIZHSGVPNEAG-UHFFFAOYSA-N 419.390 2.407 0 40 HEAB C[C@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1 9787538 QIDUIEJJAWNWRW-AWEZNQCLSA-N 415.471 2.076 0 40 HEAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1nonc1NC(C)=O 9877505 HFCOKEOUSRKBPI-UHFFFAOYSA-N 417.451 2.046 0 40 HEAB CCN(CC)C(=O)CSc1nnc(-c2nonc2NC(C)=O)n1-c1ccccc1 9878475 NPPHLRKQDIEIHB-UHFFFAOYSA-N 415.479 2.236 0 40 HEAB NC(=O)[C@@H]1CCCN(Cc2cc3ccc(F)cc3n(CCN3CCCCC3)c2=O)C1 12121968 QTKBUGNEQODNTM-GOSISDBHSA-N 414.525 2.324 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCN(c3cc(OCC)nc(C)n3)CC2)cc1 12224551 SCZKMZBANTUFLZ-UHFFFAOYSA-N 406.508 2.093 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)Cc2cnc(-c3ccccc3F)s2)cc1 12391191 FMXLQTAHOJIEAZ-UHFFFAOYSA-N 419.503 2.498 0 40 HEAB O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)OCc1nc2ccccc2n1C(F)F 12520773 WTKKUZQMGIKEGV-UHFFFAOYSA-N 400.341 2.178 0 40 HEAB CC(=O)N1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)CC1 12521212 KTVRWFJKASHBIF-UHFFFAOYSA-N 419.478 2.239 0 40 HEAB O=C(Nn1cnc2ccc(Cl)cc2c1=O)c1ccc(S(=O)(=O)C(F)F)cc1 13001986 XPOLCNZHXSFGRY-UHFFFAOYSA-N 413.789 2.430 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)Cc1ccccc1Cl 13649811 BBEXVFOBTVTPOD-UHFFFAOYSA-N 414.936 2.483 0 40 HEAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C=O)CC3)ccc2C)cc1 13675456 XOECRGBGPDREGH-UHFFFAOYSA-N 401.488 2.018 0 40 HEAB O=C(CSc1c(Cl)cccc1Cl)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 15482640 FIXVVVBYGUCEOS-LBPRGKRZSA-N 423.387 2.417 0 40 HEAB CCOC(=O)C1=C(COC(=O)Cc2ccccc2F)NC(=O)N[C@@H]1c1ccco1 19013149 FNGSKNKPWQAQEZ-GOSISDBHSA-N 402.378 2.376 0 40 HEAB CC(C)[C@H](N)C(=O)N1CCC([C@@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)CN2C)CC1 19086282 QKSWRLUEVKNXTK-UXPWSPDFSA-N 404.530 2.306 0 40 HEAB COc1ccccc1CN1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)C2CCC2)C3)C1 19570075 BWOXSLARLVLJHP-SFHVURJKSA-N 422.529 2.453 0 40 HEAB COCCN1CCN(C(=O)c2cc(-c3ccccn3)c(N3CCOCC3)s2)CC1 19593411 IXABGVPYRBBERS-UHFFFAOYSA-N 416.547 2.051 0 40 HEAB CC1CCN(C(=O)CN2CCO[C@@H](c3ccc(-c4cccc(C(N)=O)c4)cn3)C2)CC1 19692554 ZFTDEOIYQDYLJW-JOCHJYFZSA-N 422.529 2.479 0 40 HEAB CC(C)C(=O)N1CCC[C@H](c2cc(C(F)(F)F)c3c(=O)n(C)c(=O)n(C)c3n2)C1 19743495 HTXQHGJQUOKBNG-NSHDSACASA-N 412.412 2.013 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1 20245552 FQEOQVGBPAYMTK-UHFFFAOYSA-N 405.476 2.358 0 40 HEAB Cc1cc(O[C@@H](C)C(=O)NCCCN2CCOCC2)c2c(C)c(C)c(=O)oc2c1 20533632 QBZNLHFZERYJOD-KRWDZBQOSA-N 402.491 2.324 0 40 HEAB Cc1cc(C)n(CCCNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)n1 27510134 CZOSRWOEXQIMEF-UHFFFAOYSA-N 410.565 2.169 0 40 HEAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCOc1ccc2ccccc2c1 30446210 ZCRULCPHQOJNSJ-UHFFFAOYSA-N 410.451 2.180 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)Nc2cccc(I)c2)CC1 32744441 RYGNFWIMJMIBPF-UHFFFAOYSA-N 422.288 2.291 0 40 HEAB COc1cc2c(cc1OC)CN(CN1C(=O)C(=O)N([C@@H]3CCCC[C@H]3C)C1=O)CC2 36392150 JUGSVHNCYUYHLE-RHSMWYFYSA-N 415.490 2.389 0 40 HEAB COC(=O)[C@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(OC)cc1F)C(C)C 36589756 PGZQQTBKKRSXFC-SJLPKXTDSA-N 404.442 2.412 0 40 HEAB CN(C)C(=O)[C@H]1CN(C(=O)[C@H]2CCCN2C(=O)c2cccs2)c2ccccc2O1 40005311 GXUCMIXGHXICDZ-NVXWUHKLSA-N 413.499 2.235 0 40 HEAB CCC1CCC2(CC1)NC(=O)N(CC(=O)NCCCN1C[C@H](C)C[C@@H](C)C1)C2=O 48270702 HTBVRFMKKRPUNO-QGUMVPPKSA-N 406.571 2.361 0 40 HEAB Cc1oc(C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)cc1S(=O)(=O)N1CCCC1 49612504 JZFBRVXBKOAAFQ-GFCCVEGCSA-N 419.459 2.344 0 40 HEAB CCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3 57504750 XZGXGKCTBFOKBP-UHFFFAOYSA-N 401.444 2.385 0 40 HEAB CCN1C[C@@H](CN(C)C(=O)c2cc(S(N)(=O)=O)ccc2C)Oc2ccccc21 65477932 HMRZQJDWFWOJSJ-OAHLLOKOSA-N 403.504 2.002 0 40 HEAB O=C1N[C@@H]2[C@H](CCCCC(=O)N3CCN(c4ccc(Cl)cn4)CC3)SC[C@@H]2N1 71833115 GPYKEYOTDONBNT-MPGHIAIKSA-N 423.970 2.109 0 40 HEAB Cc1cc2nc(C3CCN(C(=O)CCn4nnnc4C)CC3)cc(C(F)(F)F)n2n1 72340859 OXELSLFZOQYAIT-UHFFFAOYSA-N 422.415 2.148 0 40 HEAB CN1C(=O)N(CC(=O)NC2CCN(Cc3ccccc3)CC2)C(=O)C12CCCCC2 72400379 VNYHCHNKKGHWLK-UHFFFAOYSA-N 412.534 2.364 0 40 HEAB CN(C)CCNC(=O)Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O 96115846 APNOFGWPFRPADX-UHFFFAOYSA-N 415.497 2.252 0 40 HEAB biogenic CCN1CC[C@@]2(C(=O)N3CCCC3)CCN(S(=O)(=O)c3ccccc3)CC[C@@H]12 96263649 DREBRZNWNRYQEA-TZIWHRDSSA-N 405.564 2.174 0 40 HEAB COc1cc(COCC2CCN(C(=O)c3cccn(C)c3=O)CC2)cc(OC)c1 206599156 BVKXPFOGUCDHIY-UHFFFAOYSA-N 400.475 2.472 0 40 HEAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc2c(c1)OCCO2 222726069 IIHCAXZZWDCSJB-ZDUSSCGKSA-N 406.460 2.260 0 40 HEAB CCCc1ccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 224390207 MPYNNXUOHYJQHB-HXUWFJFHSA-N 418.515 2.361 0 40 HEAB Cc1cccc(OCCNC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)c1 224554500 BJDQIWHPXHUMOM-UHFFFAOYSA-N 402.472 2.115 0 40 HEAB CCn1c(=O)sc2cc(NC(=O)CN(Cc3ccccc3)S(C)(=O)=O)ccc21 225124908 PZHQANWBPQFYHZ-UHFFFAOYSA-N 419.528 2.483 0 40 HEAB COc1ccc2c(c1)[C@@H](NS(=O)(=O)c1nnc(NC(C)=O)s1)CC(C)(C)O2 225358828 ASHYCCYRAAKNNZ-LBPRGKRZSA-N 412.493 2.086 0 40 HEAB Cn1c(C(=O)N2CCCC[C@H]2c2ncc(Cc3ccccc3)o2)cc(=O)n(C)c1=O 257249054 JGMXFCIRMDUBSC-KRWDZBQOSA-N 408.458 2.030 0 40 HEAB C[C@H](Oc1ccc(S(=O)(=O)Nc2ccccc2F)cc1)C(=O)N1CCOCC1 408612110 YLNKTPKQCHGFHO-AWEZNQCLSA-N 408.451 2.253 0 40 HEAB CCC(CC)N1CCN(C(=O)COC)C[C@](O)(COc2cccc(F)c2F)C1 585288042 UWLMRBFAUVVTOY-FQEVSTJZSA-N 400.466 2.054 0 40 HEAB C[C@H](NC(=O)N1CCO[C@H](c2cccc(F)c2)C1)c1ccc(S(N)(=O)=O)cc1 589657405 RYIXKZYPROICNU-UGSOOPFHSA-N 407.467 2.317 0 40 HEAB NS(=O)(=O)c1ccc(O)c(C(=O)N(Cc2ccc(O)cc2)Cc2ccco2)c1 1637277328 KTINCAKZKIRPSR-UHFFFAOYSA-N 402.428 2.181 0 40 HEAB Cc1ncnc(N(C)[C@@H]2CCCN(S(=O)(=O)c3cc(F)cc(F)c3)C2)c1F 1888881797 ADXRSWTZHYJBHA-CQSZACIVSA-N 400.426 2.492 0 40 HEAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(CCc3ccccc3)C2=O)cc1 2233374 WMJWPPLHUXPEQB-IBGZPJMESA-N 421.375 2.478 0 40 HEAB biogenic Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(C(=O)N(C)C)cc3)C2=O)cc1 3461795 ZYSWGEUNMJYILM-JOCHJYFZSA-N 408.458 2.103 0 40 HEAB Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C)C(=O)NC1CCCC1 4191446 ZYFCWZZKRHMUHO-GFCCVEGCSA-N 415.519 2.227 0 40 HEAB CCOC(=O)CCn1c(=O)c2c(nc3n(-c4ccccc4C)c(C)c(C)n23)n(C)c1=O 4250747 UDZLAWJTYWTSKR-UHFFFAOYSA-N 423.473 2.017 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 4683858 MULICLCRGFYQJF-IOMBSTRLSA-N 406.519 2.432 0 40 HEAB biogenic COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)cc1OC 4815290 ABZGQJLIKASKHC-GFCCVEGCSA-N 406.460 2.212 0 40 HEAB CC1CCN(CCCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)CC1 4971466 LFFKJWIBRMQVRX-UHFFFAOYSA-N 405.564 2.386 0 40 HEAB O=C(c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 7671574 DEBBWTLERCBYFQ-UHFFFAOYSA-N 420.462 2.134 0 40 HEAB O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCN(c2ccccn2)CC1 9512967 GMEIALLYLWAJDH-UHFFFAOYSA-N 420.922 2.138 0 40 HEAB O=c1[nH]c(=O)c2cc(S(=O)(=O)Nc3ccc(N4CCCCCC4)cc3)ccc2[nH]1 12117101 LWQAFHDHVCJDJN-UHFFFAOYSA-N 414.487 2.398 0 40 HEAB COc1ccc(OC[C@@H](O)CN(Cc2cccc(F)c2)[C@@H]2CCS(=O)(=O)C2)cc1 12321783 YBIFJVOZFCLFHN-MOPGFXCFSA-N 423.506 2.263 0 40 HEAB NS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 12528321 BYBNICGQSPITOY-UHFFFAOYSA-N 407.923 2.269 0 40 HEAB Cc1ccc(C)c(-n2ccnc2SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)c1 12544581 CWLCPSSKJWGRES-UHFFFAOYSA-N 424.530 2.419 0 40 HEAB O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2nnnn2C2CC2)CC1 12859251 FKOUNLUWQRDEEA-UHFFFAOYSA-N 402.502 2.484 0 40 HEAB O=C1C[C@@H](C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CN1Cc1ccco1 14171065 NGJPOLGOAFYSTE-CQSZACIVSA-N 422.407 2.391 0 40 HEAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(F)cc1F 15047802 BBWOJXGRBUNDJP-IBGZPJMESA-N 417.412 2.030 0 40 HEAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCO4)c2)C[C@@H](C)O1 16018664 DYKOWXITPJOMMK-ZIAGYGMSSA-N 418.471 2.466 0 40 HEAB COc1ccc(-c2nc3n(n2)[C@@H](CC(=O)Nc2ccc4c(c2)OCO4)C(=O)N3)cc1 20717552 ORFUJZCKBYLICQ-AWEZNQCLSA-N 407.386 2.204 0 40 HEAB CC(C)c1nnc2ccc(N3CCC(C(=O)N=c4[nH]c5ccccc5[nH]4)CC3)nn12 20738133 JEMRSESKXLFSEJ-UHFFFAOYSA-N 404.478 2.401 0 40 HEAB O=C([C@H](c1ccccc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1)N1CCOCC1 22787951 BJVNHNQQIAPHGR-DEOSSOPVSA-N 421.541 2.339 0 40 HEAB CN1CCN([C@@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)c2ccc(F)cc2)CC1 22796305 QQQUIXOGRDWSLN-IBGZPJMESA-N 420.435 2.147 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3cccc4ncccc34)CC2)C1 22810777 HJSWVPMISDLWKA-KDURUIRLSA-N 423.561 2.295 0 40 HEAB CCOC(=O)N1CCN(C(=O)Cc2cc(O)nc(SCc3ccccc3)n2)CC1 23137980 WXVYKZHSQXSBQF-UHFFFAOYSA-N 416.503 2.318 0 40 HEAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(c3ccccn3)CC2)C1=O 23805109 ZMOURGFBACBDBM-QHCPKHFHSA-N 405.502 2.117 0 40 HEAB CCOc1ccc(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 24712619 NGZGVNSUSWMHRV-UHFFFAOYSA-N 418.515 2.363 0 40 HEAB CS(=O)(=O)Nc1ccccc1NC(=O)Cn1cnc2c(oc3ccccc32)c1=O 24891440 YGYZTFNFSWMSCA-UHFFFAOYSA-N 412.427 2.153 0 40 HEAB CN(C)[C@H](CNC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1)c1ccccc1Cl 29049419 WKGKAFXHBKMCAF-GOSISDBHSA-N 424.954 2.485 0 40 HEAB Cc1ccc(CN2CCCN(C(=O)[C@H](Cc3ccccc3)n3cnnn3)CC2)cc1 29097163 RNOGKUOWXCTRED-QFIPXVFZSA-N 404.518 2.500 0 40 HEAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc2c(c1)CCO2 32795669 PNTRHWXNBAXBHE-KRWDZBQOSA-N 403.504 2.067 0 40 HEAB O=C([C@H]1C[C@@H]1c1ccc(F)cc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 38946930 DGDUZMKRPZIHKB-LVCYWYKZSA-N 410.445 2.440 0 40 HEAB COc1ccc(OC)c([C@H](C)NC(=O)c2nc(N3CCOCC3)ncc2Cl)c1 40123127 RDBWPHLRDCXJML-LBPRGKRZSA-N 406.870 2.475 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)Oc3ccccc3)CC2)cc1 40160263 QDJCZYZAPCREOQ-UHFFFAOYSA-N 418.471 2.369 0 40 HEAB CCN(CC)C(=O)c1cccc(NC(=O)C(=O)NCc2nncn2-c2ccccc2)c1 48365235 RATIQTIGEMZAEE-UHFFFAOYSA-N 420.473 2.004 0 40 HEAB CN1CCN(C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)[C@@H](c2ccccc2)C1 58015436 BTRMLJGTUUJXDF-OAQYLSRUSA-N 420.513 2.059 0 40 HEAB COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NCc5ccccn5)CO[C@H]34)n2)cc1 67902076 FJWNSGKDWIRUJH-FNAHDJPLSA-N 419.485 2.284 0 40 HEAB biogenic,in-vitro Cc1cccc(-c2nnc(S)n2CCC(=O)NCC2(N(C)C)CCOCC2)c1 72283366 ZEPOIIQMRIUXQA-UHFFFAOYSA-N 403.552 2.159 0 40 HEAB Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCCCCC3)c(Br)cc21 78876334 GCQNWNXQEQLPBJ-UHFFFAOYSA-N 402.314 2.204 0 40 HEAB Cc1ccc(C(=O)N[C@H](C(=O)N(C)C[C@@H](O)COCCOC(C)C)C(C)C)cc1 78987017 YMOSIOVKIJYKAW-UXHICEINSA-N 408.539 2.010 0 40 HEAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)NC2(CC(N)=O)CCC2)cc1 95409732 OFHYVJBSYFZLOQ-HOTGVXAUSA-N 401.507 2.383 0 40 HEAB Cc1nc(C(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)nn1-c1ccc(F)cc1 95425584 ARQKFLVHBASNNL-UHFFFAOYSA-N 418.406 2.069 0 40 HEAB CCOc1ccc(-c2nn3c(nc2=O)-c2ccccc2N2C(=O)CC[C@@]23C(=O)O)cc1 95469525 FDTSHNLVFJOBDQ-JOCHJYFZSA-N 418.409 2.249 0 40 HEAB CC(C)c1nc(Cc2ccc(NC(=O)[C@H]3CCCN(S(C)(=O)=O)C3)cc2)no1 222559430 NFILUABRRUPQPF-HNNXBMFYSA-N 406.508 2.394 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1N1C(=O)CCC1=O 223304973 XSQNRWBKKVICDI-UHFFFAOYSA-N 417.443 2.108 0 40 HEAB COc1cc(C(=O)Nc2cnc(N3CCCC3)nc2N(C)C)cc(OC)c1OC 224351441 YOOVUELJAXLGMA-UHFFFAOYSA-N 401.467 2.421 0 40 HEAB C[C@H](Cc1ccc2c(c1)CCO2)NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 225603779 AXKUMBPMEFPWPB-CQSZACIVSA-N 414.483 2.184 0 40 HEAB CC[C@H]1CCCCN1CCCNS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 225843003 DFWQQHQSPJAEJC-ZDUSSCGKSA-N 417.601 2.456 0 40 HEAB O=C(CCS(=O)(=O)c1ccccc1)NC[C@@H](c1ccoc1)N1CCSCC1 240067978 SGFDBAHGHIATKY-SFHVURJKSA-N 408.545 2.350 0 40 HEAB CN1CCN(CCCN(C)C(=O)[C@@H]2[C@@H]3CC[C@@]4(CC(=O)c5ccccc5O4)[C@H]32)CC1 248005940 BZPSMUPAUNJQFW-UCIDMZFESA-N 411.546 2.143 0 40 HEAB CN1CCC(C(=O)N[C@@H]2CC[C@@]3(CO)C[C@H](c4ccccc4)C[C@](C)(O3)[C@H]2O)CC1 257230658 GDHUZZANBCPSEU-LBQHQWNISA-N 416.562 2.052 0 40 HEAB Cc1cc(C)c2[nH]c(CCC(=O)N3CC[C@H](O)[C@@H](NC(=O)C(C)C)CC3)nc2c1 257280327 OKKSEQIMAAKTKM-WMZOPIPTSA-N 400.523 2.236 0 40 HEAB O=c1ccc(-n2cccn2)nn1CC1CCN(c2ncnc3cc(F)ccc23)CC1 585501865 MBHVHZPWYPPONQ-UHFFFAOYSA-N 405.437 2.428 0 40 HEAB O=C(Nc1ccc(C(=O)N2CCCC2)cc1)C(=O)N1CCN(c2ccccc2)CC1 616571871 GDRUOEWEYFLSFU-UHFFFAOYSA-N 406.486 2.210 0 40 HEAB O=C(Cn1nc2n(c1=O)C(=O)N(c1ccccc1)C2)NCc1ccc(F)c(Cl)c1 1547200986 FSLIFZLUWKZCFY-UHFFFAOYSA-N 415.812 2.142 0 40 HEAB FC(F)(F)c1nnc2ccc(N3CCN(c4nc5cnccc5s4)CC3)nn12 1775978115 NFZKQQTYQDFXMV-UHFFFAOYSA-N 406.397 2.474 0 40 HEAB Cc1nc(C2CC2)nc(N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c1F 1888890563 PBNHPWHLZWTGIQ-UHFFFAOYSA-N 401.467 2.073 0 40 HEAB COc1ccccc1S(=O)(=O)N1C[C@H]2CN(c3nc(C)nc4c3CCC4)C[C@@H]2C1 1888909637 SAALTMCSVQJXSJ-HZPDHXFCSA-N 414.531 2.039 0 40 HEAB O=C([C@H]1CN(c2ncc(Br)cc2Cl)CCO1)N1CCSCC1 1888914296 LMSSUBOBLVQPHP-GFCCVEGCSA-N 406.733 2.278 0 40 HEAB CC(C)(C)OC(=O)N1CCN(c2ncnc3[nH]cnc23)C[C@H](Cc2ncccn2)C1 2037844062 MTUSRUMZULSGLA-AWEZNQCLSA-N 410.482 2.059 0 40 HEAB COC(=O)c1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 938876 IGOJPNAVBHOSAI-MRXNPFEDSA-N 410.426 2.004 0 40 HEAB COCCNS(=O)(=O)c1ccc(C)c(-c2nnc3c4ccccc4c(C)nn23)c1 2396883 KAEPTCSGTQRLDQ-UHFFFAOYSA-N 411.487 2.486 0 40 HEAB COc1ccc2nc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)sc2c1 3222598 MAKCHBHCETVNLF-UHFFFAOYSA-N 403.441 2.088 0 40 HEAB COCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O 3430384 VLCGPYJZEQKXAT-UHFFFAOYSA-N 424.482 2.120 0 40 HEAB CCCCCCC(=O)CCCCCC/C=C\C[C@H](O)[C@H](O)[C@@](N)(CO)C(=O)O 5189601 ZZIKIHCNFWXKDY-IMAHFNKPSA-N 401.544 2.309 0 40 HEAB Cc1cccc(N2C[C@H](C(=O)OCCN3C(=O)c4ccccc4C3=O)CC2=O)c1C 5933730 WQVSAZXCFXGVKY-MRXNPFEDSA-N 406.438 2.496 0 40 HEAB CCOCCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccc(C)cc2)c(=O)n1C 8725093 XAQPMFSAIJMFFS-MRXNPFEDSA-N 424.505 2.047 0 40 HEAB O=C(C[C@H]1CCCCO1)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1 12187136 VDVTWAIGOGVISY-MRXNPFEDSA-N 419.909 2.363 0 40 HEAB NS(=O)(=O)c1ccc(CC(=O)N[C@H](Cc2cccs2)c2ccccn2)cc1 12234241 XRMUUKPYSQWBBX-GOSISDBHSA-N 401.513 2.433 0 40 HEAB O=C(N1CCOCC1)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 12913940 KQLVDRIDCBLKKD-UHFFFAOYSA-N 421.563 2.493 0 40 HEAB CCCCN(C(=O)CN[C@@H](C)c1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O 13068877 DMXVYRDKAQYXRL-INIZCTEOSA-N 415.538 2.403 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCCC(C)C)CC2)c1 14252669 JYNCJDFXSGYKCQ-UHFFFAOYSA-N 423.579 2.079 0 40 HEAB CCN(C(=O)c1ccc2ncsc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14584621 RVUZAHANBYVWMC-UHFFFAOYSA-N 421.482 2.444 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 14830908 RGRLHOZDEWRMKE-UHFFFAOYSA-N 419.455 2.437 0 40 HEAB CON(C)S(=O)(=O)c1cc(C(=O)N2CC(=O)Nc3ccccc32)ccc1Cl 14851740 CMNUBVKMCYLIQL-UHFFFAOYSA-N 409.851 2.121 0 40 HEAB COc1ccc(CCNC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2Cl)cc1 15858229 OOFZUIMKJROUIA-UHFFFAOYSA-N 422.890 2.388 0 40 HEAB biogenic CN(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 16188202 RYYJTPXJNVXZQE-UHFFFAOYSA-N 416.286 2.352 0 40 HEAB CCNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(C(=O)c2cc[nH]n2)C1 19528601 BGFZSLOXVZFWBD-QHCPKHFHSA-N 418.501 2.468 0 40 HEAB COCCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(C)c1 20008532 TZAKOLDZDSAKJZ-LJQANCHMSA-N 420.531 2.046 0 40 HEAB CC1(CO)COC2(OC1)C(=O)N(CN1CCN(c3ccccc3)CC1)c1ccccc12 20428482 HVSIWGAODYOLIU-UHFFFAOYSA-N 423.513 2.011 0 40 HEAB O=C(c1cc(N2CCOCC2)ccn1)N1CCC(C(=O)N2CCCCCC2)CC1 23653655 WHTAYHQVZUBDBW-UHFFFAOYSA-N 400.523 2.173 0 40 HEAB CN(C)[C@@H](CNC(=O)CCNS(=O)(=O)c1cccc(Cl)c1)c1cccs1 27678420 CXHGVTILQASUAT-HNNXBMFYSA-N 415.968 2.489 0 40 HEAB CCCn1c(=O)[nH]c(=O)c2c(C(=O)Nc3ccc4c(c3)OCO4)cc(C3CC3)nc21 32031689 RTSMLZLQWATYDQ-UHFFFAOYSA-N 408.414 2.353 0 40 HEAB O=C(CCCNS(=O)(=O)c1ccc2ccccc2c1)NCCC(=O)N1CCCC1 32716766 LUSILCNHHHGKHN-UHFFFAOYSA-N 417.531 2.027 0 40 HEAB CC(C)C[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)NC1CCCCCCC1 36357771 HUXRCKXCJJXVIU-IRXDYDNUSA-N 401.573 2.117 0 40 HEAB CC(C)(C)OC(=O)N1CCN(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)CC1 40121725 XZVHPJJYIJCHDA-UHFFFAOYSA-N 418.494 2.244 0 40 HEAB O=C(CCCN1C(=O)CNC1=O)O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 40159174 BRXJXDVRBZTKNC-IBGZPJMESA-N 413.405 2.381 0 40 HEAB O=C(NCCc1ccccc1F)C1CCN(Cc2nnnn2-c2ccccc2)CC1 47936479 SDPVHAFQAMGJLC-UHFFFAOYSA-N 408.481 2.372 0 40 HEAB NC(=O)C1CCN(c2c(C(=O)N3CCOCC3)cnc3ccc(Cl)cc23)CC1 67288035 XTLKSBINUIUDQQ-UHFFFAOYSA-N 402.882 2.062 0 40 HEAB O=C([C@@H]1CCCO1)N1CCC[C@H](c2nc(N3CCOCC3)ncc2-c2ccncc2)C1 72348031 JIFKZZFRVZWIMA-ICSRJNTNSA-N 423.517 2.260 0 40 HEAB CC1(C)CN=C(N2CCN(S(=O)(=O)c3cnn(Cc4ccccc4)c3)CC2)S1 79062465 SPQIIXJJBDIQRR-UHFFFAOYSA-N 419.576 2.119 0 40 HEAB C[C@@H](Cc1nc2ccccc2s1)NS(=O)(=O)c1ccc2c(c1)C(=O)N(C)C2=O 84641032 RMOFMPJPJYPKLN-NSHDSACASA-N 415.496 2.432 0 40 HEAB C[C@@H](C(=O)N(C)Cc1ccccc1)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 95357451 YISYRFKVBWKIIY-SFHVURJKSA-N 412.509 2.429 0 40 HEAB COC(=O)[C@@]1(NCC(=O)N2CCc3ccccc32)CCCN(Cc2ccccc2)C1 95454693 IQVDGYMVGGDONE-XMMPIXPASA-N 407.514 2.373 0 40 HEAB O=C(C[C@H]1NC(=O)c2ccccc2N=C1O)NCCCCCc1nnc2ccccn12 95472642 PRSBVWIVVOALMF-QGZVFWFLSA-N 420.473 2.349 0 40 HEAB Cc1cccc2c(N3CCN([C@@H]4CCCN(C5CCOCC5)C4=O)CC3)ncnc12 95999449 PPKPRWPZHMBXRU-HXUWFJFHSA-N 409.534 2.230 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(C)c2)s1 223507115 BNSGUTOLRRYWIM-UHFFFAOYSA-N 409.493 2.123 0 40 HEAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1 223670525 CTFMSWZLNYXXFO-UHFFFAOYSA-N 403.865 2.331 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCCN3CCCC3=O)c2)cc1 224264802 SAUJJFLMSRIMMA-UHFFFAOYSA-N 415.515 2.172 0 40 HEAB CS(=O)(=O)N[C@H](CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1 225947170 PDJUBBYXLPCDSQ-HXUWFJFHSA-N 419.522 2.151 0 40 HEAB O=C(Cn1ccc(O)nc1=O)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257316573 VGDSJDXQLPEWLK-OAHLLOKOSA-N 412.421 2.073 0 40 HEAB Cc1ccc(N([C@H](C)C(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)cc1C 260913057 ZVLGKYZFKHQHCM-AEFFLSMTSA-N 418.515 2.414 0 40 HEAB Cc1ccc(OCC(=O)N2CCN(c3cc(C(F)(F)F)nc4ncnn34)CC2)cc1 500528992 VDNJQFSDTCNZPD-UHFFFAOYSA-N 420.395 2.179 0 40 HEAB Cc1ccc(S(=O)(=O)N2C[C@H]3OC[C@H](CNC(=O)c4ccsc4)[C@H]3C2)cc1 575403272 GSLXLAJZUCXPQD-CGTJXYLNSA-N 406.529 2.122 0 40 HEAB Cc1ccc(S(=O)(=O)N2CC[C@@H](Oc3ncc(Br)cn3)C2)s1 585147194 XQXNUQKXBRJUDW-LLVKDONJSA-N 404.311 2.451 0 40 HEAB FC(F)(F)c1nnc2ccc(OC[C@H]3CCN(c4ncnc5cnccc45)C3)nn12 1888914006 XWTKHSIXAFWEBQ-NSHDSACASA-N 416.367 2.387 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CC3(C[C@@H](N4CCCCC4)CS3)C2)c1 2056224220 LWXLYWUWFMNMFW-OAHLLOKOSA-N 412.577 2.438 0 40 HEAB O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)N1CCCC1 901915 MHNHOGZBMIMZTG-UHFFFAOYSA-N 422.532 2.236 0 40 HEAB O=S(=O)(NCCc1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 920918 HHDFITXCCGQUPX-UHFFFAOYSA-N 408.545 2.382 0 40 HEAB aggregator Cc1ccc(S(=O)(=O)C[C@H]2CO[C@@H](CS(=O)(=O)c3ccc(C)cc3)CO2)cc1 1597778 NFJDGKCAEINPMT-QZTJIDSGSA-N 424.540 2.335 0 40 HEAB CCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)ccc1OCC(N)=O 2190421 XBIHOTLDGFAAOU-GRSHGNNSSA-N 423.494 2.337 0 40 HEAB CN(C)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)cc1 2664577 QOWDCDLNHUGNPY-UHFFFAOYSA-N 409.895 2.349 0 40 HEAB C[C@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2C(N)=O)C1 3200745 UWLFLQXNMHTHIP-NSHDSACASA-N 421.544 2.474 0 40 HEAB CCCCNc1ccccc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 3375795 WAXJJLGDUQLEAV-UHFFFAOYSA-N 405.476 2.342 0 40 HEAB aggregator COc1ccccc1NC(=O)CSc1nc(=O)n(CCN(C)C)c2c1CCCC2 5254401 RCHZBEXUVKTENI-UHFFFAOYSA-N 416.547 2.423 0 40 HEAB Cc1sc2ncn(CC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)c(=O)c2c1C 5319382 BEYSBILJLWMPCL-UHFFFAOYSA-N 414.443 2.194 0 40 HEAB CCN(C(=O)CSc1nnc(Nc2ccccc2)s1)[C@@H]1CCS(=O)(=O)C1 5843906 VAQJAHTZJFOHJW-CYBMUJFWSA-N 412.562 2.409 0 40 HEAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cccs2)c1 6419462 JNGKXRIKXBRUQO-UHFFFAOYSA-N 402.881 2.447 0 40 HEAB C=CCNC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4ccc(OC)cc4)cc3C(=O)N2C1 8297764 MUOPBULZAYQBCK-JXFKEZNVSA-N 420.469 2.383 0 40 HEAB biogenic,in-vitro O=C(CNC(=O)c1ccc(Br)o1)NCCc1cnn(-c2ccccc2)c1 11532226 CYWLIGOXYXFHIZ-UHFFFAOYSA-N 417.263 2.317 0 40 HEAB COc1cc(OC)cc(-n2nnnc2SCC(=O)Nc2nc(C)c(C)s2)c1 12468382 YGYDIWOQKQUIOM-UHFFFAOYSA-N 406.493 2.484 0 40 HEAB C[C@@H](NC(=O)COCc1nc2ccccc2s1)c1ccc(S(N)(=O)=O)cc1 12935529 CYPHLWHBSJTHEG-GFCCVEGCSA-N 405.501 2.338 0 40 HEAB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1 15498688 JUUKSEGLIKCPSM-KRWDZBQOSA-N 401.488 2.041 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)Cc3cccc(F)c3)CC2)cc1 15621950 PTSHGJDUNSOEML-UHFFFAOYSA-N 404.463 2.104 0 40 HEAB COc1ccccc1[C@@H](C)NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 15967126 HPIYFSZLADBHLX-MRXNPFEDSA-N 417.531 2.122 0 40 HEAB C[C@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16022239 VFEXCJGQOMAQCM-FWBMBMJDSA-N 409.873 2.323 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)Cc2csc(Nc3ccccc3)n2)cc1 16850052 WZSGDDJBRFCUMY-UHFFFAOYSA-N 416.528 2.436 0 40 HEAB O=C(NCCCN1CCOCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 17171359 WNFYZCGDIOTBEB-UHFFFAOYSA-N 421.494 2.079 0 40 HEAB CC1(C)OC(=O)C[C@@H]1C(=O)N1CCC[C@@H]([C@@H]2C[C@H](C(F)(F)F)n3ncnc3N2)C1 19460430 JZKNDBTVAFAERV-FVCCEPFGSA-N 415.416 2.146 0 40 HEAB CN1Cc2cccc(C(=O)N3CCC(O)(Cn4ncc5ccccc54)CC3)c2C1=O 19590832 LORYBGYMIRTAPU-UHFFFAOYSA-N 404.470 2.289 0 40 HEAB CNc1nc([C@@H]2CCCN(C)C2)nc2c1CCN(C(=O)Cc1ccc(OC)cc1)C2 19707200 WMCKHWUZPNCVJH-QGZVFWFLSA-N 409.534 2.464 0 40 HEAB CCN(CC)S(=O)(=O)N1CCC[C@@H]1c1cc(C(F)(F)F)c2c(N)n[nH]c2n1 19742554 RLUCXHAWWZTLOM-LLVKDONJSA-N 406.434 2.282 0 40 HEAB CN(C)C(=O)[C@@H]1CN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)c2ccccc2O1 21677087 GBDPLCGVMRSOQD-IBGZPJMESA-N 420.469 2.128 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)NCc2ccc(COCC(F)(F)F)cc2)CC1 22184250 XHOPXCVMPOSUGK-UHFFFAOYSA-N 408.442 2.053 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)NC[C@H]1CCCO1 22248529 HDOZVQXSLWEKOO-CQSZACIVSA-N 404.916 2.045 0 40 HEAB O=C(NCc1ccccc1CN1CCOCC1)[C@@H]1CC(=O)N(c2ccccc2F)C1 24379477 IMJSHLDWMVKNJA-LJQANCHMSA-N 411.477 2.327 0 40 HEAB O=CN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(NC(=O)c4ccccc4)ccc23)CC1 32073084 PROFBCUHNWELGE-HXUWFJFHSA-N 406.442 2.320 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccc(OC[C@H]3CCCO3)cc2)o1 40106702 VMFPDUSOWQXVMU-MRXNPFEDSA-N 408.476 2.018 0 40 HEAB CCN(CC)C(=O)CN1CCC(c2cc3nc(N(CC)CC)ncc3c(=O)[nH]2)CC1 57775391 KZBOOGTZOGROQA-UHFFFAOYSA-N 414.554 2.212 0 40 HEAB CCOc1ccc(-n2ccn(CC(=O)Nc3cc(F)ccc3F)c(=O)c2=O)cc1 67256063 GEAXDHHMSNFPMP-UHFFFAOYSA-N 401.369 2.315 0 40 HEAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)NCC[C@@H](O)C(F)(F)F 72288846 ZOFNVUSHEXPHMT-GFCCVEGCSA-N 403.426 2.156 0 40 HEAB O=C([C@H]1Cc2ccccc2O1)N(CCN1CCCS1(=O)=O)c1cccc(F)c1 72309967 CVOPYFAUOVXMMK-LJQANCHMSA-N 404.463 2.198 0 40 HEAB COc1ccc(NC(=O)CN2CCC(Nc3nc4c(c(=O)[nH]3)CCCC4)CC2)cc1 72341828 PZFXVACXOITWJV-UHFFFAOYSA-N 411.506 2.172 0 40 HEAB C[C@@H](C(=O)N1C[C@@H]2[C@@H](CCC[C@]2(O)c2cccnc2)C1)n1ncc2ccccc2c1=O 72342982 LWPRBQWKHIZCKX-JIJWMCLMSA-N 418.497 2.499 0 40 HEAB O=C(Nc1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)co1)c1ccsc1 77196527 DATVIDQCXUKYFO-UHFFFAOYSA-N 400.416 2.180 0 40 HEAB CCOc1cc(C(=O)N2CCn3c(nnc3-c3ccccc3)C2)ccc1OCC(=O)O 95424391 OBQGCFAKEUSJCY-UHFFFAOYSA-N 422.441 2.463 0 40 HEAB COC(=O)C[C@@H](c1coc2ccc(OC)cc2c1=O)c1c(O)nc2ccccn2c1=O 96113861 RKOXKXWZKXKORZ-ZDUSSCGKSA-N 422.393 2.210 0 40 HEAB biogenic O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCCc1ccncc1 96232681 RQNUSOZYLLIFTI-FQEVSTJZSA-N 419.485 2.165 0 40 HEAB CSc1cccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)c1 100028393 AEHFUSUKUVVNSP-IRXDYDNUSA-N 413.434 2.480 0 40 HEAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc1OCC 106751654 QPNJSLDCFNJJIW-DHDCSXOGSA-N 423.443 2.237 0 40 HEAB COc1ccc(C(=O)NCc2c(OC)cccc2OC)cc1S(=O)(=O)NC(C)C 222899246 PLBQRLJQGVVLJN-UHFFFAOYSA-N 422.503 2.329 0 40 HEAB Cc1ccc(CN(CC(=O)Nc2ccc(C(=O)N(C)C)cc2)S(C)(=O)=O)cc1 223613808 ZOZZYUJFZQYEDT-UHFFFAOYSA-N 403.504 2.097 0 40 HEAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C)cc3)no2)cc1NC(C)=O 223906612 QTRLIDSJQQVBSS-UHFFFAOYSA-N 416.459 2.491 0 40 HEAB COCc1cccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 223990767 KPPXQKADCVQEFT-UHFFFAOYSA-N 406.460 2.009 0 40 HEAB COc1cc(C)c(S(=O)(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)c(C)c1 224943496 JBMKGVZSOGXCCV-UHFFFAOYSA-N 424.544 2.314 0 40 HEAB CCOc1cc(CN2CCOC[C@]3(CC[C@@H](CN4CCCC4=O)O3)C2)ccc1O 306127476 FZHPLYZTBLWHFM-AVRDEDQJSA-N 404.507 2.163 0 40 HEAB O=C(Nc1cccc(F)c1)c1nnc2n1C[C@@H]1CN(C(=O)c3ccncc3)C[C@H]1C2 306135673 OXNLKWXEKSKZLY-CABCVRRESA-N 406.421 2.009 0 40 HEAB CC(=N)Nc1ccc(NC(=O)[C@H](C)NC(=O)N2CCN(c3ccccn3)CC2)cc1 526052645 QXKVLLUPDUXPPS-HNNXBMFYSA-N 409.494 2.349 0 40 HEAB Cn1c(C(F)(F)F)nn(C2CCN(C(=O)Cn3ccc4ccccc43)CC2)c1=O 575614788 HRIMYDYPACRVPC-UHFFFAOYSA-N 407.396 2.419 0 40 HEAB Cc1nc(C)c(C(=O)N2CCC3(CC2)CO[C@@H](CN2CC[C@@H](C)[C@H](O)C2)C3)s1 585103693 IDPGHYBOEUDZNS-ZTFGCOKTSA-N 407.580 2.474 0 40 HEAB CC(C)N1[C@H]2CC[C@@H]1CCNc1ccccc1CN(C(=O)CN1CCN(C)CC1)C2 643575272 BDFOPIKROAUVAZ-YADHBBJMSA-N 413.610 2.320 0 40 HEAB O=C(C[C@H]1C(=O)Nc2c(F)cccc21)N[C@H](c1ccc(Cl)c(F)c1)c1nn[nH]n1 1138099625 BEYIKQLOQSVRST-MEBBXXQBSA-N 418.791 2.463 0 40 HEAB Cc1cc(N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)n2nccc2n1 1775971483 PMZMBQXOMWNNPZ-UHFFFAOYSA-N 417.399 2.211 0 40 HEAB COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cn(-c2ccccc2)nc1-c1cccs1 3331699 MQJAWOGFYBVHEQ-INIZCTEOSA-N 424.482 2.105 0 40 HEAB CCOC(=O)c1sc(NC(=O)C[C@@H]2CCS(=O)(=O)C2)c(C(=O)OCC)c1C 4392458 APWHOIGSSHBLSC-NSHDSACASA-N 417.505 2.173 0 40 HEAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)[C@@H]1C 4950956 TYVWNEIRFBSXGA-YJMLPSEXSA-N 408.520 2.061 0 40 HEAB O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1C[C@H](O)CN1C(=O)Nc1ccccc1 4986867 GHVBHXBDUNEJDP-VXKWHMMOSA-N 422.529 2.435 0 40 HEAB CCCCCCn1c(=O)c2c(nc3n2C[C@@H](O)CN3c2ccc(C)cc2)n(C)c1=O 5252192 NFCFDTSNDHHUCV-KRWDZBQOSA-N 411.506 2.298 0 40 HEAB Cn1nnnc1SCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 6610834 DCYUBRISVWLUHI-UHFFFAOYSA-N 403.489 2.368 0 40 HEAB O=C(NCc1cccc(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 6946011 TXMAIOCZXFEQME-UHFFFAOYSA-N 412.870 2.430 0 40 HEAB CC(=O)c1ccc(C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)s1 8156042 ONJUCWKCKXRPEA-MRXNPFEDSA-N 400.456 2.217 0 40 HEAB CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)CCC(=O)O)[C@@H](c2ccco2)C1 9060558 PIHLUDXCLREFLL-OAHLLOKOSA-N 405.432 2.194 0 40 HEAB COc1cccc(-c2nnn(CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)n2)c1 9691085 XSPHGLWBWOZXFU-SFHVURJKSA-N 421.457 2.484 0 40 HEAB CCCn1c(N2CCN(C(=S)NC)CC2)nc2sc3c(c2c1=O)CCCC3 12389867 WGBMBJKWBDUQNE-UHFFFAOYSA-N 405.593 2.373 0 40 HEAB Cc1cc(Sc2nc(N(C)C)nc(N(C)C)n2)nc(SC(=S)N(C)C)n1 16850261 QULFAPUDQMGBCI-UHFFFAOYSA-N 410.598 2.192 0 40 HEAB CCn1cc(-c2cc(C(=O)N[C@@H]3CC(=O)N(c4cccc(OC)c4)C3)on2)c(C)n1 19524714 KYEYCFWGPRSEML-CQSZACIVSA-N 409.446 2.410 0 40 HEAB O=C(CNC1=NS(=O)(=O)c2ccccc21)NCc1cccc(N2CCCCC2)c1 19659446 ZGYXGKFEICWSFK-UHFFFAOYSA-N 412.515 2.032 0 40 HEAB CCOc1c(Cl)cc(C(=O)NN2C(=O)N[C@@](C)(c3ccco3)C2=O)cc1OC 21552903 KPEOJGDMMHPQFA-SFHVURJKSA-N 407.810 2.452 0 40 HEAB CCn1ncc(CN2CCN(C(=O)c3c(Br)cnn3CC)CC2)c1C 22418904 BFPHVYFOXSCWDI-UHFFFAOYSA-N 409.332 2.148 0 40 HEAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)NCc3cccc(Cl)c3)CC2)C1 22932813 PSJNBSTXHVDPQQ-ROUUACIJSA-N 420.985 2.078 0 40 HEAB C[C@@H](C1CC1)n1nccc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 24922166 JXAWXERLLZJLEK-AWEZNQCLSA-N 404.492 2.127 0 40 HEAB CC(C)[C@H](NC(=O)NCc1ccccc1)C(=O)N1CCN(c2nccs2)CC1 25393672 QIAWQGIZTKRHAH-KRWDZBQOSA-N 401.536 2.316 0 40 HEAB CCOc1ccc(NC(=O)CN(C)Cc2ccccc2)cc1S(=O)(=O)N(C)C 28902035 ORJWATOQZGYWNG-UHFFFAOYSA-N 405.520 2.406 0 40 HEAB C[C@H]1C[C@H](OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C(=O)O1 32736159 CLSUNONXPIIRTD-UGSOOPFHSA-N 401.440 2.299 0 40 HEAB CS(=O)(=O)Nc1cc(-c2noc([C@@H]3CCCN3Cc3ccncc3)n2)ccn1 35425582 ZIJAPMIPUKKPHO-HNNXBMFYSA-N 400.464 2.235 0 40 HEAB biogenic,in-vitro CN1C(=O)c2ccc(NC(=O)C3=NN(Cc4ccc(F)cc4)C(=O)CC3)cc2C1=O 40140980 IMPNHPWLKKWTKB-UHFFFAOYSA-N 408.389 2.169 0 40 HEAB COc1ccc(CN2CC(=O)N(c3ccc(Cl)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 55408539 RSRNATSJCUOLAV-RBUKOAKNSA-N 420.918 2.363 0 40 HEAB COc1ccccc1NC(=O)CCCCC(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1 58344609 IBMIOTPCRSBBKH-LJQANCHMSA-N 417.506 2.044 0 40 HEAB Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)NCCc4nccn4C)CC3)n2)cc1 58434586 RTBBDYGNSKDVII-KRWDZBQOSA-N 423.521 2.409 0 40 HEAB Cc1nc(SCC(=O)Nc2ccc(Br)cc2F)[nH]c(=O)c1CCO 67219732 JWULUDMSUJOUCK-UHFFFAOYSA-N 416.272 2.246 0 40 HEAB C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(Cc2ccccc2)CC1 68853001 AXXZMTMQZQPZPV-MRXNPFEDSA-N 421.950 2.351 0 40 HEAB C[C@H](NC(=O)[C@H](C)N1CCN([C@@H](C)C(=O)N2CCCCC2)CC1)c1ccc(F)cc1 79065436 GAFSQYNYZSVIKB-FHWLQOOXSA-N 418.557 2.410 0 40 HEAB Cn1ncc2c1CCC[C@@H]2NC(=O)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 84310525 AHFVLDOMADJUDO-FQEVSTJZSA-N 420.517 2.375 0 40 HEAB COc1ccc(N2CCC[C@H](C(=O)N3CCN(c4ccccc4OC)CC3)C2)nn1 96118076 RKPVHPBBJAAMNL-KRWDZBQOSA-N 411.506 2.059 0 40 HEAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)Cn3nc(C)cc3C)C2=O)cc1 96925533 QRLLYCDKFYCUSA-GZTJUZNOSA-N 414.487 2.361 0 40 HEAB COc1cccc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2S(C)(=O)=O)c1 97165236 DOUHWSNNRPMZEG-SFHVURJKSA-N 423.516 2.177 0 40 HEAB COc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1F 224348482 GCQREOQWSTYDSI-UHFFFAOYSA-N 422.478 2.428 0 40 HEAB CCc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc1 225167224 DJWWTOKFJPNLKU-UHFFFAOYSA-N 412.537 2.442 0 40 HEAB Cc1ncsc1C(=O)N[C@H]1CCCC[C@@]12CN(Cc1ncccc1O)CCO2 306142546 XCQAWEIMGDWUOX-FXAWDEMLSA-N 402.520 2.496 0 40 HEAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)cc2)C1=O 408549139 PSJSTOXMLHIYNU-LICLKQGHSA-N 410.382 2.030 0 40 HEAB CC[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)[C@H](CO)[C@@H]1CN1CCOCC1 1772595021 QCWBVEUFLWPGNX-ZTFGCOKTSA-N 400.441 2.497 0 40 HEAB CCc1cnc(OC2CCN(S(=O)(=O)c3ccc(-n4cccn4)cc3)CC2)nc1 1775972100 AWYPIFKOWPOFPG-UHFFFAOYSA-N 413.503 2.457 0 40 HEAB Cc1nc(N2CCOCC2)cc(N2CCN(c3ccnc(C(F)(F)F)c3)CC2)n1 1889118446 VLHKVFXVIUHFEG-UHFFFAOYSA-N 408.428 2.362 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cn1nnc(-c2ccccc2C)n1 1425767 UFJGSVDHGFGEGN-UHFFFAOYSA-N 411.418 2.091 0 40 HEAB CCn1c(=O)c2c(nc3n(-c4ccc(Br)cc4)c(C)cn23)n(C)c1=O 4250668 DTEDIINBXLFZBW-UHFFFAOYSA-N 402.252 2.229 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]23)cc1 4303777 NMMJQMRQMYERHR-ZAHIEGGZSA-N 421.446 2.198 0 40 HEAB Cc1cccc(C)c1NC(=O)C[S@@](=O)CC(=O)NC[C@@H]1OCCc2ccccc21 4906637 WXARLYQKBMWWBK-ADXZGYQBSA-N 414.527 2.421 0 40 HEAB Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(C)n1C[C@H]1CCCO1 5870928 PZCYAKRKSADPBC-GOSISDBHSA-N 423.469 2.458 0 40 HEAB COc1cccc(CNC(=O)[C@H]2[C@H]3C=C[C@]4(CN(c5cccc(OC)c5)C(=O)[C@H]24)O3)c1 6719522 QUTJAEOZARQYDZ-MDAIXWLXSA-N 420.465 2.307 0 40 HEAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nncn1-c1ccccc1)n2C 7124005 HLWCMSUQTYNTHW-UHFFFAOYSA-N 411.491 2.096 0 40 HEAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)cc1C 7575834 SATRZNXBNXDFCG-HYBUGGRVSA-N 421.497 2.394 0 40 HEAB O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)C(F)F)cc1 7781191 RVKFGJOEAKUAJL-UHFFFAOYSA-N 403.428 2.485 0 40 HEAB COC(=O)C[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 9376059 LKYDOKZJZAHBOD-HNNXBMFYSA-N 424.563 2.389 0 40 HEAB COc1ccc(-n2nnc3c(N4CCN(C(=O)C5CCCCC5)CC4)ncnc32)cc1 9850064 QRDMUGVUAZJJNW-UHFFFAOYSA-N 421.505 2.448 0 40 HEAB CN(CC(=O)NCc1ccccc1Cn1cccn1)S(=O)(=O)c1ccc(F)cc1 10234835 DUCVGKOFDOFLAK-UHFFFAOYSA-N 416.478 2.007 0 40 HEAB C[C@@H]1CCCN(c2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C)C1 10386245 KVLOBLIPSVYYDN-CYBMUJFWSA-N 401.898 2.372 0 40 HEAB CC(C)[C@H](C)NC(=O)COC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1 11050891 ZRSRIYBYWSFPFH-HNNXBMFYSA-N 406.504 2.212 0 40 HEAB CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1 11997459 XYGBIABZKRECMD-UHFFFAOYSA-N 422.528 2.352 0 40 HEAB Cn1cc(OCc2ccccc2)c(=O)cc1C(=O)N1CCN(c2ccccn2)CC1 12165832 KQPKNRSQPQPTLK-UHFFFAOYSA-N 404.470 2.322 0 40 HEAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccno4)o3)cc2)C1 12234474 ZYBNLQYWKQDCSC-LBPRGKRZSA-N 417.447 2.398 0 40 HEAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccnn1C1CCCC1 12688070 UKIARFPMWSVGLD-UHFFFAOYSA-N 424.548 2.262 0 40 HEAB CCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccsc2C(=O)OC)c2ccccc2O1 12746504 GWOHRYDIMDEAJY-AWEZNQCLSA-N 424.500 2.017 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)NCc3ccc(F)cc3)CC2)cc1 12859942 AJEKXZJXBJFFJD-UHFFFAOYSA-N 419.522 2.147 0 40 HEAB C[C@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)N1CCc2ccccc2C1 14235398 VYECGKXBARTCFW-ZYSHUDEJSA-N 412.486 2.068 0 40 HEAB CC1(C)NC(=O)N(Cc2ccc(NC(=O)c3cccc(Cn4cncn4)c3)cc2)C1=O 19460192 XGWGJBAUFALPHZ-UHFFFAOYSA-N 418.457 2.409 0 40 HEAB C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2cccc4cccnc24)C3)C[C@@H](C)O1 19497603 PGJUTWVFDYSYAC-HZPDHXFCSA-N 405.502 2.490 0 40 HEAB COCCn1nnnc1[C@@H](c1ccccc1OC)N1CCN(Cc2ccccc2)CC1 19594118 YDDIEDANRPOQBX-JOCHJYFZSA-N 422.533 2.235 0 40 HEAB Cc1nn(C)cc1-c1csc(NC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)n1 19661416 NLHPWAUPCWEJQB-UHFFFAOYSA-N 416.507 2.387 0 40 HEAB COc1ccc(C)cc1N1C[C@@H](C(=O)Nc2cccc(-n3nnnc3C)c2)CC1=O 19715382 SCYTXHVQISFGIG-HNNXBMFYSA-N 406.446 2.279 0 40 HEAB CCc1cc(CNC(=O)c2cccn(CC(=O)N(C)C3CCCCC3)c2=O)on1 19751494 IJZLFLQSYPNLQU-UHFFFAOYSA-N 400.479 2.120 0 40 HEAB Cc1nc([C@H]2CCCN2S(=O)(=O)N(C)C)ncc1C(=O)Nc1ccc(F)cc1 19755524 XDDUBJNRECMPHZ-MRXNPFEDSA-N 407.471 2.120 0 40 HEAB COCCNC(=O)c1cc([C@@H]2CCN(C(=O)c3cnc(C)cn3)C2)nc2ccccc12 19761316 LOJCJVXHVKKHQV-MRXNPFEDSA-N 419.485 2.339 0 40 HEAB Cc1c(Cl)cccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCCC3)[nH]c(=O)c21 19961226 ZAWVNOIJPMZDRD-NSHDSACASA-N 401.854 2.396 0 40 HEAB COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1OC 20016882 XLTYZDDNKXJOEJ-KRWDZBQOSA-N 418.515 2.421 0 40 HEAB CCS(=O)(=O)c1ccc(O)c(NC(=O)CCn2cnc3c(C)cccc3c2=O)c1 22101081 ONLRMETVLUVAPM-UHFFFAOYSA-N 415.471 2.233 0 40 HEAB CC1CCN(S(=O)(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)CC1 23025317 YYYFNJDDKLGFJD-UHFFFAOYSA-N 408.520 2.329 0 40 HEAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc2[nH]cnc2c1 24069980 FXTSYNGJYPPBOM-HNNXBMFYSA-N 401.492 2.008 0 40 HEAB CC(C)C[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1cccc(Cl)c1 32105449 GVHPWXNJPGGXOT-CABCVRRESA-N 401.916 2.180 0 40 HEAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(CCc3ccccn3)CC2)c2ccccc21 36353646 INUSZXOHIDHFFG-JOCHJYFZSA-N 422.485 2.107 0 40 HEAB CC[C@](C)(CNC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(OC)cc1)N1CCOCC1 46940915 KKSNUJYMWCFCQF-DENIHFKCSA-N 418.538 2.309 0 40 HEAB CCOc1ccccc1NC(=O)Cn1cccc(S(=O)(=O)N2CCCCC2)c1=O 49409010 KWQOMHBVKVOETO-UHFFFAOYSA-N 419.503 2.060 0 40 HEAB CN(CC(=O)N1CCC[C@H](C2OCCO2)C1)C(=O)c1ccc(Br)s1 69294145 NZPNHQGEEFNLBO-NSHDSACASA-N 417.325 2.194 0 40 HEAB C[C@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN(CC(=O)N2CCCCCC2)CC1 95401227 IDQBCLQZDWSUTN-MRXNPFEDSA-N 408.493 2.312 0 40 HEAB CCOCCCNC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C[C@@]21NC(=O)c2ccc(OC)cc2O1 100181547 JYKQVIWDZWITPP-HIMJEHTPSA-N 402.491 2.493 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)cc1 225609798 ZUZBCQYNPFWZIK-UHFFFAOYSA-N 406.460 2.131 0 40 HEAB NC(=O)COc1ccc(S(=O)(=O)NCc2ccnc(-c3ccsc3)c2)cc1 225758619 BGURXUAOYWWDPJ-UHFFFAOYSA-N 403.485 2.153 0 40 HEAB O=c1c2sccc2ncn1CCNS(=O)(=O)c1ccc(Br)cc1 238864920 LODCKDZLMFLGEQ-UHFFFAOYSA-N 414.306 2.199 0 40 HEAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)NCc1ccccn1 409196523 OSEYFKXBOHNYDH-UHFFFAOYSA-N 411.483 2.255 0 40 HEAB COc1ccc(CC(=O)O)cc1S(=O)(=O)N1CCN(c2cccc(C)c2)CC1 544939295 CSLLRTGBYBVBPC-UHFFFAOYSA-N 404.488 2.142 0 40 HEAB COC[C@H]1CC2(CCN(C(=O)c3nnsc3C)CC2)CN1Cc1cccnc1 585103604 KHJODKZOOMTDOC-QGZVFWFLSA-N 401.536 2.385 0 40 HEAB CC[C@@H]1Oc2ccc(S(=O)(=O)NC(=O)Cc3ccc(F)c(F)c3)cc2NC1=O 585280908 CEKAMZJUIWECIV-HNNXBMFYSA-N 410.398 2.122 0 40 HEAB C[C@H](C(=O)Nc1cccc(F)c1)N1CCN(C(=O)c2ccc3nc(O)oc3c2)CC1 619022243 VJGBMYPJYOHAJC-CYBMUJFWSA-N 412.421 2.458 0 40 HEAB CCS(=O)(=O)N1CCC(NC(=O)[C@H](OC)c2ccccc2Br)CC1 1637695303 CDNUCVWHKBGOEL-OAHLLOKOSA-N 419.341 2.067 0 40 HEAB Cc1ccnc(OC[C@@]23CCC[C@@H]2CN(S(=O)(=O)c2cn(C(C)C)cn2)C3)n1 1888897607 XRKMZZKUFMOEFF-APWZRJJASA-N 405.524 2.432 0 40 HEAB CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)N(C)C)c(Cl)cc1Cl 3321756 YXVCHRXPJPGAJW-UHFFFAOYSA-N 411.307 2.173 0 40 HEAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)NCc1cccs1 3392766 ASMPYGCLXGWELJ-UHFFFAOYSA-N 422.528 2.396 0 40 HEAB Cc1ccccc1Cn1c(=O)c2c(nc3n2CCCN3Cc2ccco2)n(C)c1=O 4249255 BDDQCWQKGXHIMN-UHFFFAOYSA-N 405.458 2.257 0 40 HEAB COCCn1c(C)c(C)n2c3c(=O)n(Cc4cc(C)ccc4C)c(=O)n(C)c3nc12 4386541 MQTXUFGHPYYFBE-UHFFFAOYSA-N 409.490 2.078 0 40 HEAB O=S(=O)(c1ccccc1)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1 4571109 POEXWMAOTUVJCG-UHFFFAOYSA-N 401.536 2.368 0 40 HEAB Cc1ccc(CN2N=C(c3ccccc3)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1 5148084 JOQAICZWXRKNFY-UHFFFAOYSA-N 414.469 2.167 0 40 HEAB O=C(CSc1nc2ccccc2o1)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 6589681 PCQWHRMTJYWILA-KBPBESRZSA-N 410.517 2.115 0 40 HEAB CCn1c2ccccc2c2cc(NC(=O)COCC(=O)N3CCN(C=O)CC3)ccc21 6947809 SMXRTAHAZXMXAQ-UHFFFAOYSA-N 422.485 2.070 0 40 HEAB CCn1c(S[C@@H](C)C(=O)NCc2ccco2)nc2cc(S(N)(=O)=O)ccc21 6977083 WRWSRGBXLSAOSX-NSHDSACASA-N 408.505 2.094 0 40 HEAB Cc1ccccc1SCC(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1 8020896 FSRDXHJASNEEKY-UHFFFAOYSA-N 409.533 2.225 0 40 HEAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnnn1Cc1cccs1 8391627 CZBOJUMSTMUQJH-ZDUSSCGKSA-N 417.516 2.173 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 9036358 SQFJFWHKYXNNNU-CQSZACIVSA-N 405.451 2.116 0 40 HEAB CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccc4c(c3)OCO4)n2)cc1 9844313 QBJXTDCRSGMDLV-UHFFFAOYSA-N 407.426 2.468 0 40 HEAB CN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1sccc1S(N)(=O)=O 10935221 YYDKHALJUZEWHQ-UHFFFAOYSA-N 420.871 2.003 0 40 HEAB O=C(Nc1nc(CCC(=O)N2CCN(c3ncccn3)CC2)cs1)c1ccco1 11835008 BLQXERIHSKKEOJ-UHFFFAOYSA-N 412.475 2.060 0 40 HEAB COc1ccccc1O[C@@H](C)C(=O)N1CCc2nc(-c3cnccn3)nc(O)c2C1 12219745 AIKBEDNLJZUEBD-ZDUSSCGKSA-N 407.430 2.000 0 40 HEAB O=c1[nH]c2ccc(S(=O)(=O)NC[C@@H](c3ccc(F)cc3)N3CCCC3)cc2[nH]1 12239300 VJFJNIULIKVWJP-SFHVURJKSA-N 404.467 2.111 0 40 HEAB CNS(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N(C)[C@H](C)c2ccccc2)cc1 12644957 SLJAADNIVLFWGF-WSYSLRRZSA-N 416.499 2.371 0 40 HEAB COc1ccc(NC(=O)CN(C)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1 12914596 PMICXKARQLKNIE-UHFFFAOYSA-N 408.458 2.352 0 40 HEAB CCOC(=O)N1CCC(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)CC1 14238637 ZTQMNBORPAMPCB-UHFFFAOYSA-N 405.470 2.415 0 40 HEAB Cc1cc(C(C)(C)C)ccc1OC[C@@H](O)CN1CCN(C(=O)[C@H]2CCCO2)CC1 14242243 MCEMAWAGZIJWCD-PZJWPPBQSA-N 404.551 2.355 0 40 HEAB O=c1[nH]c(CN(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c12)CCC3 14323156 VDTUGLOSGZXDOX-LBPRGKRZSA-N 419.528 2.256 0 40 HEAB CCOC(=O)COc1c(Cl)cc(/C=C2\NC(=O)NC2=O)cc1Br 16682815 UAXOROYNEFLTGX-YHYXMXQVSA-N 403.616 2.225 0 40 HEAB O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1nc(-c2ccc3c(c2)OCO3)no1 16844801 PFCHGWCLKFUQDM-UHFFFAOYSA-N 418.365 2.466 0 40 HEAB O=C(NCCCN1CCO[C@@H](c2ccccc2)C1)C(=O)Nc1cc(F)ccc1F 17178505 QSRXFSSKEIZYGD-LJQANCHMSA-N 403.429 2.483 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCCC3)CC2)cc1 17812177 NZCSIUCIGNCEOG-UHFFFAOYSA-N 407.580 2.388 0 40 HEAB CCc1nc(C)cc(N2CCN(CC(=O)Nc3ccc4c(c3)oc(=O)n4CC)CC2)n1 19523154 BDZLEBJAODATTP-UHFFFAOYSA-N 424.505 2.036 0 40 HEAB COCCN1CN=C2N[C@H](c3ccc(OC)cc3OC)n3c(nc4ccccc43)N2C1 19960345 YIGUPTXPDSTBHP-FQEVSTJZSA-N 422.489 2.243 0 40 HEAB COCCn1nnnc1[C@H](c1ccc(C)cc1)N1CCN(c2ccc(O)cc2)CC1 20140236 BNRDELXOYMAOIN-NRFANRHFSA-N 408.506 2.245 0 40 HEAB CCCOc1ccc(S(=O)(=O)NC[C@H](c2cccn2C)N2CCOCC2)cc1C 21154503 XNHLPBWFIHIQPH-HXUWFJFHSA-N 421.563 2.474 0 40 HEAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)Oc2ccc(Cl)cc21 22524571 GSWOJEQORDUYFR-HNNXBMFYSA-N 410.835 2.204 0 40 HEAB COc1ccc(C)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c21 22610002 LNHYWPCTHSWOKX-CYBMUJFWSA-N 411.462 2.142 0 40 HEAB COc1ccc([C@H](CNC(=O)C(=O)Nc2ccc(C)cc2)N2CCN(C)CC2)cc1 22795390 DVNDYLIAXASXDZ-NRFANRHFSA-N 410.518 2.047 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)c1 24364800 ILIKEUZKKMCCCO-KRWDZBQOSA-N 403.435 2.414 0 40 HEAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)[C@H]1CCCN(C(=O)c2ccco2)C1 24746172 JDERMYZSALWBMP-LBPRGKRZSA-N 400.460 2.088 0 40 HEAB COc1ccc(CCN(C)C(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)cc1OC 30865184 YPPYPEIQSIJZMK-UHFFFAOYSA-N 421.519 2.131 0 40 HEAB C[C@@H]1CN(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)C[C@@H](C)O1 32895542 SDUKFTLMRYTKOF-GHMZBOCLSA-N 410.323 2.218 0 40 HEAB O=C(COc1ccccc1CNC(=O)c1cc(-c2ccco2)[nH]n1)NC[C@H]1CCCO1 32937028 YWNDBFZHKBJKOA-MRXNPFEDSA-N 424.457 2.274 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)NC[C@@H]2COc3ccccc3O2)c1 32995839 BZYPJJCEYUPIPT-CQSZACIVSA-N 422.478 2.426 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2)c1 33028054 BLEULBQTGOJRMX-UHFFFAOYSA-N 415.515 2.442 0 40 HEAB COc1ccc(CCNC(=O)Nc2nnc(SCCN3CCOCC3)s2)cc1 35590199 UJHVVQDDAQLVJQ-UHFFFAOYSA-N 423.564 2.335 0 40 HEAB CCN(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1cc(C)ccc1OC 39985708 DTJZRFNNYZJZNN-UHFFFAOYSA-N 420.487 2.059 0 40 HEAB COc1ccc(NC(=O)[C@H]2CC(=O)N(C(C)C)C2)cc1S(=O)(=O)N1CCCCC1 40073536 JXOJGHRBJNDQMX-HNNXBMFYSA-N 423.535 2.065 0 40 HEAB Cc1cc(C)n2nc(CC(=O)Nc3ccccc3C(=O)NCc3ccco3)nc2n1 40132048 FGBYYECARQACRD-UHFFFAOYSA-N 404.430 2.445 0 40 HEAB O=C(COC1CCCCC1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 40140757 FVSDJWKHJKWIGB-UHFFFAOYSA-N 402.463 2.147 0 40 HEAB Cc1c(OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)ccc2c3c(c(=O)oc12)CCCC3 40266756 RAZCDHCGYMGKGA-AWEZNQCLSA-N 419.499 2.005 0 40 HEAB O=C(CN1C(=O)CCC1=O)N1CCC[C@@H](c2nnc(-c3ccccc3F)s2)C1 42380204 GYOTWXJZJFRZML-GFCCVEGCSA-N 402.451 2.199 0 40 HEAB Cc1nc(CN2CCN(C(=O)[C@@H]3CCCN(C(=O)N4CCCC4)C3)CC2)cs1 42749746 YHDXVXCHSUPIRE-QGZVFWFLSA-N 405.568 2.024 0 40 HEAB COc1cc(NC(=O)COC(=O)[C@@H]2COc3ccccc3O2)cc(OC)c1OC 49511944 MPSXXGBLAIZFPW-KRWDZBQOSA-N 403.387 2.034 0 40 HEAB O=C(NCc1noc(-c2ccsc2)n1)c1cccc(S(=O)(=O)NC2CC2)c1 58181034 COYDABMUOMAKBZ-UHFFFAOYSA-N 404.473 2.169 0 40 HEAB Cn1c(=O)c2ccc([C@@H]3CCCCN3C(=O)CCOc3ccccc3)nc2n(C)c1=O 72377318 DQDSNALCWJZUBP-IBGZPJMESA-N 422.485 2.155 0 40 HEAB CC(C)(C)c1ncc(/C=C/C(=O)Nc2cccn(CCS(C)(=O)=O)c2=O)s1 95976532 LHGCJKKDUVSWGW-BQYQJAHWSA-N 409.533 2.299 0 40 HEAB O=C(NCc1cc(=O)n2c(n1)CN(Cc1nccs1)CCC2)c1ccsc1 96059649 LMSZZYFMVINMFO-UHFFFAOYSA-N 401.517 2.097 0 40 HEAB C[C@H]1CCc2c(sc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](O5)[C@@H]4C3=O)c2C(=O)NC2CC2)C1 102629276 LFLKOJFMBCEENL-SHUWSDABSA-N 400.500 2.432 0 40 HEAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1 224801515 DWOUWZYYZWTEPT-YJYMSZOUSA-N 420.487 2.108 0 40 HEAB Cc1cc(CNC(=O)COc2nn(-c3ccccc3)cc2Br)n(C)n1 227151686 TUPADMSRQYENKA-UHFFFAOYSA-N 404.268 2.372 0 40 HEAB CCn1cc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)CC2)cn1 248249392 LAUYXJDYLMOSDP-MRHSLFKSSA-N 408.568 2.245 0 40 HEAB CSc1ncc(C(=O)N2CC[C@@]3(COCc4cnc(NC5CC5)nc43)C2)c(C)n1 306133447 MLUAOWBAXIBRLQ-FQEVSTJZSA-N 412.519 2.185 0 40 HEAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCO)Cc2cccc(Cl)c2)cc1 409051163 BAOPODMTKGSTMG-UHFFFAOYSA-N 410.923 2.338 0 40 HEAB CCN(CC)C(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C1=O 409210897 HLALRRHTYKMHGB-DHDCSXOGSA-N 422.459 2.063 0 40 HEAB CN1c2ccc(F)cc2N(CCNC(=O)c2ccc(C(F)(F)F)nc2)S1(=O)=O 575611623 HAIWQKYKABZYLI-UHFFFAOYSA-N 418.372 2.171 0 40 HEAB Cc1ncnc(OCC2CCN(S(=O)(=O)c3cn(C)c(C(C)C)n3)CC2)c1C 1565520878 XGAZHKNQEGNHMU-UHFFFAOYSA-N 407.540 2.430 0 40 HEAB CC(C)c1nc(S(=O)(=O)N2CCC(COc3cc4c(nn3)CCC4)CC2)cn1C 1775986148 XSBLTHLTDMFNLT-UHFFFAOYSA-N 419.551 2.302 0 40 HEAB CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)c2cc(Cl)ccc2OCCN(C)C1=O 2037880181 MZMQPDNQNVCXMV-WMZOPIPTSA-N 423.941 2.476 0 40 HEAB CC(C)[C@@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)Nc1cccnc1Cl 2641499 NEJSVAFIHXNGTL-GOSISDBHSA-N 419.865 2.437 0 40 HEAB C[C@@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)Nc1cccc(Br)c1)CS2 2725922 RIJWLHBSAFZPOI-MLGOLLRUSA-N 413.293 2.385 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)cc1 3338231 XRHKHCNDMAKAGI-UHFFFAOYSA-N 404.416 2.442 0 40 HEAB O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1ccc2c(c1)OCO2 3381349 JONNGUAJORSBJH-UHFFFAOYSA-N 413.354 2.207 0 40 HEAB CCC1CCC2(CC1)NC(=O)N(CC(=O)NCCc1ccc(OC)c(OC)c1)C2=O 4308170 BMGYBBONOQOSGN-UHFFFAOYSA-N 417.506 2.253 0 40 HEAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(C)(=O)=O)cc3)o2)cc1OC 5372657 CCWZTGSCTBPBTL-UHFFFAOYSA-N 403.416 2.410 0 40 HEAB CCOc1ccc(N(CC(=O)Nc2ccc(C(=O)OC)cc2)S(C)(=O)=O)cc1 6355213 SVZFQBZVQHROPJ-UHFFFAOYSA-N 406.460 2.277 0 40 HEAB CCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)ccc1OCc1ccc(C(=O)O)cc1 6961200 WRFOKFXJMGKPHZ-SXGWCWSVSA-N 409.398 2.464 0 40 HEAB NS(=O)(=O)c1cc(C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)ccc1Cl 6992159 KODGOLGICZHVSL-INIZCTEOSA-N 408.863 2.164 0 40 HEAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCOC)c(C)c2)cc1 7362038 LVOZRRBLVBNNGO-UHFFFAOYSA-N 422.503 2.336 0 40 HEAB COc1ccccc1NC(=O)COc1ccc(C(=O)NCCCN(C)C)cc1OC 8325159 IHMZOWKNIZZBTM-UHFFFAOYSA-N 415.490 2.403 0 40 HEAB CCc1ccccc1NC(=O)C1=CC(c2ccc3c(c2)OCO3)=NS(=O)(=O)N1C 8587804 VBKWWCVKCIOWLL-UHFFFAOYSA-N 413.455 2.480 0 40 HEAB COC(=O)[C@@H](C(=O)C(=O)Nc1cccc(O)c1)c1nc2ccc(Cl)cc2nc1O 8653484 PZESIQYXROYGRY-CQSZACIVSA-N 415.789 2.159 0 40 HEAB O=C(NCc1cn2ccccc2n1)c1cccc(S(=O)(=O)NCc2ccco2)c1 8755451 NSHIQBLJKBTEIT-UHFFFAOYSA-N 410.455 2.336 0 40 HEAB CCc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)n1 8966323 NXLFILSECPWYKS-KRWDZBQOSA-N 417.473 2.423 0 40 HEAB CC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 9305954 NFFYVVVDRPGJNK-QWHCGFSZSA-N 403.323 2.113 0 40 HEAB COc1ccc2c(C)c(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)oc2c1OC 9341807 NFFGUAVGDMEMKS-UHFFFAOYSA-N 423.469 2.405 0 40 HEAB COC(=O)c1ccc(CNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1 9576645 DZEFRYZSLXFODT-UHFFFAOYSA-N 410.879 2.307 0 40 HEAB O=C(CNC(=O)c1ccc2c(c1)OCO2)NCc1ccc(NC(=O)c2ccco2)cc1 11145355 MJCYZGQNKWLWJU-UHFFFAOYSA-N 421.409 2.307 0 40 HEAB CC(=O)c1c(C)nn(CCC(=O)N2CCC3(CC2)NC(=O)c2ccccc2O3)c1C 12145794 YYMXQERJKUBJFD-UHFFFAOYSA-N 410.474 2.234 0 40 HEAB Cc1cc2c(=O)n3c(nc2s1)CCN(C(=O)Cn1nc(C(F)F)cc1C)CC3 12253224 NPZBXJTWKWULSP-UHFFFAOYSA-N 407.446 2.294 0 40 HEAB Cc1nc2ncnn2c(C)c1CCC(=O)NCc1nnc2ccc(C(F)(F)F)cn12 12824812 MOCKMPVQYCXLFK-UHFFFAOYSA-N 418.383 2.052 0 40 HEAB CCC[C@H](C)NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 13017103 OWNDXDMOGCMLHR-LBPRGKRZSA-N 419.341 2.388 0 40 HEAB Cc1nc2ncnn2c(C)c1CC(=O)N1CCN(Cc2ccc(Cl)s2)CC1 14122077 PIHCTLUEBTVXOA-UHFFFAOYSA-N 404.927 2.343 0 40 HEAB O=C(NCCOc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 16009519 KVGFXEAPBDOKIQ-UHFFFAOYSA-N 424.906 2.170 0 40 HEAB COc1ccc([C@@H](CNC(=O)c2cc(S(N)(=O)=O)ccc2C)N2CCCC2)cc1 17911972 ZCFFTBNKBPXFNI-HXUWFJFHSA-N 417.531 2.218 0 40 HEAB Cc1cc2ccccc2n2c(=O)n(CCNC(=O)CSCCn3nccc3C)nc12 19238532 QJKPHANFSNUAJF-UHFFFAOYSA-N 424.530 2.012 0 40 HEAB O=C(c1cccc(F)c1)N1CCN(CCN2CCN3CCc4cccc(c43)C2=O)CC1 19293580 BXYOHOFWIAYIBH-UHFFFAOYSA-N 422.504 2.102 0 40 HEAB COc1ccc(OC)c(C(=O)COC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)c1 19353073 CBEUNPROLPFMNF-UHFFFAOYSA-N 416.361 2.086 0 40 HEAB CC(=O)N1CCc2cc(NC(=O)[C@@H](C)CN3CCN(c4ccccn4)CC3)ccc21 19456195 APPXXEHYAJEHDA-KRWDZBQOSA-N 407.518 2.387 0 40 HEAB CCS(=O)(=O)Nc1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 19886461 LZWXEPRXJLPHCZ-UHFFFAOYSA-N 414.487 2.498 0 40 HEAB C[C@H]1Cc2cc(C(=O)N3CCOCC3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449672 SRVXZKLDNJEASR-AWEZNQCLSA-N 404.463 2.438 0 40 HEAB O=C(Cn1ccn(-c2ccccc2)c(=O)c1=O)Nc1ccc(Br)cc1 20488765 FPDGBDCAULOVFZ-UHFFFAOYSA-N 400.232 2.400 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(F)cc2)cc1OC 22271795 HIVDVKPDTHNJMW-ZDUSSCGKSA-N 410.467 2.341 0 40 HEAB CCN(CC)C(=O)CSc1nnc(SCc2cn3cccc(C)c3n2)n1N 25606283 KJKBCNZOLBERKH-UHFFFAOYSA-N 405.553 2.201 0 40 HEAB Cc1[nH]c2ccccc2c1C(=O)CN1CCN(c2nnnn2-c2ccccc2)CC1 26202027 DJMCLBZGAJOMNL-UHFFFAOYSA-N 401.474 2.457 0 40 HEAB CSCC[C@H](NC(=O)c1ccco1)C(=O)N1CCN(c2ccccc2O)CC1 26528696 JQVOLIOKXXPCRB-HNNXBMFYSA-N 403.504 2.186 0 40 HEAB COc1ccc(OC)c([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c1 31808459 SVDQMVCNKYMRCG-ZDUSSCGKSA-N 405.418 2.338 0 40 HEAB C[C@@H]1CCCCN1Cc1ccccc1CNC(=O)Cn1nnc2ccccc2c1=O 32930744 NQDGBMTXHMKOQQ-QGZVFWFLSA-N 405.502 2.482 0 40 HEAB COC(=O)c1ccc(/C=c2/sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)cc1 33916940 PINNTYBNJKYNMF-LICLKQGHSA-N 423.450 2.170 0 40 HEAB CC(C)NC(=O)CN1CCCN(C(=O)c2ccc(OCc3cccnc3)cc2)CC1 40120317 MZWJRLJDOQDJFN-UHFFFAOYSA-N 410.518 2.333 0 40 HEAB C[C@H](C(=O)N1CCCC1)N1CC[C@@]2(CCC1=O)NC(=O)c1cc(Cl)ccc1N2 72326588 YFVXZXFSDRIIQH-ZUOKHONESA-N 404.898 2.215 0 40 HEAB CN1C[C@H](C(=O)N2CCC[C@@H](c3nnc(-c4nccc5ccccc45)o3)C2)CC1=O 72390123 AAKLQSYOGQVVPZ-HZPDHXFCSA-N 405.458 2.469 0 40 HEAB CN1C(=O)C[C@@H](NC(=O)CNC(=O)c2ccc3c(c2)CCC3)[C@@H]1c1ccc(F)cc1 89374724 NBAQAHABYRRPJM-KNQAVFIVSA-N 409.461 2.132 0 40 HEAB C[C@@H](C(=O)Nc1ccc(F)cc1F)N1CCN(CC(=O)N2CCCCCC2)CC1 95401222 QEXWBPLRTBJADG-INIZCTEOSA-N 408.493 2.312 0 40 HEAB O=C(c1cc(Br)ccc1-n1cnnn1)N1CC[C@]2(O)CCCC[C@@H]2C1 95482667 QHKLLTWFLFIIHP-SJKOYZFVSA-N 406.284 2.192 0 40 HEAB CSc1cccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)c1 100028398 AEHFUSUKUVVNSP-SJORKVTESA-N 413.434 2.480 0 40 HEAB COc1c2c(cc3c1[C@H](c1c(O)n(C4CC4)c(=S)[nH]c1=O)N(C)CC3)OCO2 100751010 PWGHRTPTKRAICO-CQSZACIVSA-N 403.460 2.261 0 40 HEAB biogenic O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)NCc2cccnc2)CC1 100924886 AKAKMBATWQCBFV-MSEWRSJXSA-N 408.502 2.050 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1C 195528894 PQCFSLPKFSQNIU-QSOKESPWSA-N 424.563 2.454 0 40 HEAB CCc1ccc(CC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1 223539842 FYEIFINFDGBHJM-UHFFFAOYSA-N 418.515 2.460 0 40 HEAB COc1ccc(S(=O)(=O)NCCOCc2ccccc2)cc1C(=O)NC(C)C 224225710 ONPOPBWJVIZIQQ-UHFFFAOYSA-N 406.504 2.329 0 40 HEAB CN1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)CC1 225743483 SXHMSTNVDGBTGT-UHFFFAOYSA-N 403.529 2.047 0 40 HEAB NC(=O)C[C@H]1CN(S(=O)(=O)c2cccc(F)c2)CC[C@@H]1Oc1ccc(F)cc1 257270263 MTLDXUOEBFLBTN-UGSOOPFHSA-N 410.442 2.298 0 40 HEAB CCn1ccc(NC(=O)[C@@H]2CN(C(=O)c3cc4cccc(C)c4nc3C)CCN2C)n1 257274924 NNGFIDQSSDWXOV-IBGZPJMESA-N 420.517 2.463 0 40 HEAB COc1ccc(NC(=O)c2nnc3n2C[C@@H]2CN(Cc4cccnc4)C[C@@H]2C3)cc1 306130060 IVMIAHAQDVTOES-IRXDYDNUSA-N 404.474 2.238 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC[C@H]3CCCO3)C2)cc1C 408557274 GFASQZYKJGBOJF-IAGOWNOFSA-N 410.536 2.090 0 40 HEAB COC[C@@H](C)NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1 408616143 WMRVUORSQCAIFX-OAHLLOKOSA-N 422.503 2.050 0 40 HEAB O=C(CN1CCN(c2ccccc2)C1=O)N1CCC[C@H](Oc2ncc(Cl)cn2)C1 575608265 FFAZQHJHKFQIIS-KRWDZBQOSA-N 415.881 2.442 0 40 HEAB CC[C@@H]1Oc2ccc(S(=O)(=O)NC(=O)CCc3ccccc3F)cc2NC1=O 585281274 HRTGHCKIRIZNQR-INIZCTEOSA-N 406.435 2.373 0 40 HEAB COC(=O)CCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12 604403859 AQOGJYJNKJKXKL-OAQYLSRUSA-N 421.453 2.261 0 40 HEAB biogenic O=C(NC[C@@H]1OCCc2ccccc21)C1(S(=O)(=O)c2ccccc2)CCOCC1 673606964 OPCCMRMQWGKTSC-FQEVSTJZSA-N 415.511 2.440 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 886761 FKFIYSFRASPONB-UHFFFAOYSA-N 400.460 2.244 0 40 HEAB COc1cc(OC)cc(-n2nnnc2SCC(=O)Nc2ccccc2OC)c1 932259 NVTFLVOSUHDUNK-UHFFFAOYSA-N 401.448 2.419 0 40 HEAB Cc1ccc(N2CN=c3s/c(=C4\C(=O)Nc5ccc(Cl)cc54)c(=O)n3C2)cc1C 2210429 DNEVECQAKKNPCY-ZCXUNETKSA-N 424.913 2.386 0 40 HEAB C[C@H](C(=O)OCC(=O)Nc1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O 3339705 PNHPBWDLRCXWEB-LLVKDONJSA-N 409.423 2.463 0 40 HEAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)cc2)n1 4001676 HWZJXGFMKJQZPS-JKSUJKDBSA-N 418.475 2.415 0 40 HEAB CCc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1 4083652 CQEDCMIROCSRND-JXFKEZNVSA-N 416.566 2.304 0 40 HEAB biogenic O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)C1CCC1 4895536 ZDDIDZLWAMUJCG-UHFFFAOYSA-N 407.536 2.436 0 40 HEAB CC1CCC(N(C)C(=O)CN2C(=O)N[C@](C)(Cc3ccc4c(c3)OCO4)C2=O)CC1 7561174 GSZPSLWGCQQICP-SDDNFHFQSA-N 415.490 2.305 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1ccc(N)cc1 7813686 DKXGDOFVYBBFJY-ZDUSSCGKSA-N 405.476 2.012 0 40 HEAB C[C@@H]1Cc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2N1S(C)(=O)=O 8074524 GXFAXWRRCCYKKK-OAHLLOKOSA-N 417.506 2.499 0 40 HEAB O=C(CSc1nnnn1C1CCCC1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 8133148 XCEPVVBULANVFF-INIZCTEOSA-N 421.548 2.101 0 40 HEAB CC(C)Oc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1 9989435 KWKQNWWJRYLUJM-UHFFFAOYSA-N 424.544 2.486 0 40 HEAB O=C(COC[C@H]1CCCCO1)N1CCC([C@@H]2C[C@H](C(F)F)n3ncnc3N2)CC1 12407895 BXZDAPDOTCPEIA-OWCLPIDISA-N 413.469 2.093 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)Cc1ccsc1 12693776 BKAXSNIUHLBRHO-CYBMUJFWSA-N 410.517 2.420 0 40 HEAB COCCCN(C(=O)c1cc(C)cc(C)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13041675 VITMVCBBXGJVFW-UHFFFAOYSA-N 402.495 2.075 0 40 HEAB COc1cc(CN(C)C[C@@H](O)CN2CCOCC2)ccc1OCc1ccccc1 13128345 NRFKIBHWXYNZBB-OAQYLSRUSA-N 400.519 2.399 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCCN(C)c2ccccc2)cc1 14043061 HMKVZQFNTKNMQC-INIZCTEOSA-N 405.520 2.005 0 40 HEAB O=C([C@@H]1CN(C(=O)Cc2noc3ccccc23)c2ccccc2O1)N1CCOCC1 14180916 YVVVESPIXYGENJ-FQEVSTJZSA-N 407.426 2.023 0 40 HEAB COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCc3cccc(OC)c3)[C@H]4C2=O)cc1 15894244 ZTZTWLCKGWFFER-IUBSTNSRSA-N 420.465 2.307 0 40 HEAB biogenic Cc1cccc2c(=O)n(CCC(=O)Nc3ccc(N4CCN(C)CC4)cc3)cnc12 16470116 CGWCIPLDRANCHO-UHFFFAOYSA-N 405.502 2.486 0 40 HEAB O=C(c1ccccn1)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(Cc1cccnc1)CC2 19400072 WMTJRRJMUQQIBN-HXUWFJFHSA-N 416.485 2.096 0 40 HEAB COc1ccc(OCCN2CCN(Cc3cn(CC(N)=O)c4ccccc34)CC2)cc1 19556865 JNBFQSZYTFQELW-UHFFFAOYSA-N 422.529 2.332 0 40 HEAB Cc1ccc(OCCN2CCOCC2)c(NC(=O)c2cnc3c(C)cccn3c2=O)c1 19714710 KWZWINWLRCJULI-UHFFFAOYSA-N 422.485 2.275 0 40 HEAB O=C(NCCNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)c1ccc2cc[nH]c2c1 20739225 KSIXODLMKBFXRD-IBGZPJMESA-N 404.470 2.063 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O 20763022 DZFJPHRHOHNZBJ-UHFFFAOYSA-N 411.414 2.229 0 40 HEAB biogenic COc1cccc(N2C[C@@H](NC(=O)N3CCN(Cc4ccccc4)CC3)CC2=O)c1 22664449 JZEAWJCTUHCQOU-IBGZPJMESA-N 408.502 2.328 0 40 HEAB COc1ccc(Cc2nnc(NC(=O)CCn3nnc4ccccc4c3=O)s2)cc1 36357503 UERSQSVQANHQGI-UHFFFAOYSA-N 422.470 2.271 0 40 HEAB CC(C)C[C@@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)NCCO 36569507 MJDSMMFZAOREDM-MRXNPFEDSA-N 400.504 2.340 0 40 HEAB COc1ccc(CCNC(=O)CN2C(=O)COc3cc(Cl)ccc32)cc1OC 44841665 RYOAAJJLJWYPMK-UHFFFAOYSA-N 404.850 2.442 0 40 HEAB CCOC(=O)c1cccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 44911538 TXWKYNUBUCWNLX-SFHVURJKSA-N 418.471 2.337 0 40 HEAB CCOC(=O)C1CCN(C(=O)COc2ccc(I)cc2)CC1 49824362 VANDKQGWPMYUTD-UHFFFAOYSA-N 417.243 2.472 0 40 HEAB COc1ccc(NC(=O)[C@H]2C[C@H]([C@@H](C)O)N[C@]23C(=O)Nc2c(Cl)cccc23)cc1 57463939 CPLYWWPWWQYOHJ-CKYIVDJDSA-N 415.877 2.494 0 40 HEAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2cc(C)on2)c1=O 57490688 UQRRTXSGVBDOBM-UHFFFAOYSA-N 412.427 2.158 0 40 HEAB Cc1cccc(C)c1NC(=O)Cn1c(=O)n(C)c(=O)c2sc(N3CCCC3)nc21 57520548 OIPNNCAXICMNIP-UHFFFAOYSA-N 413.503 2.012 0 40 HEAB COc1ccc(OC)c([C@H](C)NC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)c1 58307237 AVYVFYGRXGTQTO-HNNXBMFYSA-N 421.519 2.351 0 40 HEAB CSc1cccc(NC(=O)C(=O)NCC2CCN(C(=O)c3ccncc3)CC2)c1 70893525 QUFCTBKMCWUPES-UHFFFAOYSA-N 412.515 2.411 0 40 HEAB O=c1c(S(=O)(=O)N2CCCC2)cccn1Cc1nc(-c2ccccc2Cl)no1 77199944 SSZOIMNDXOFXQZ-UHFFFAOYSA-N 420.878 2.385 0 40 HEAB COCCN1CC2(CCN(C(=O)c3sccc3C)CC2)[C@@]2(CCN(C)C2=O)C1 96144256 TURNHCZAYLYNJE-NRFANRHFSA-N 405.564 2.089 0 40 HEAB Cc1nc2cc([C@H]3CCCN3C(=O)c3cnc4ccccn4c3=O)nn2c(O)c1C 100138848 MVDVLZBUHKAGDJ-MRXNPFEDSA-N 404.430 2.037 0 40 HEAB CCOc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cccc(F)c4)[C@H]3C2=O)cc1 101174417 IGPGRHVPHDSXCR-ZWKOTPCHSA-N 411.393 2.156 0 40 HEAB C[C@H](NC(=O)CN1CCN(Cc2noc(C(C)(C)C)n2)CC1)[C@@H]1C[C@H]2CC[C@H]1C2 107068344 XUSDREKHMIPNQB-XSLAGTTESA-N 403.571 2.426 0 40 HEAB CCOCCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCCOC(C)C 217513172 UETBIXWLJAXDJI-UHFFFAOYSA-N 402.513 2.317 0 40 HEAB CC[C@H](C)CN1C[C@H]2C(=O)NC3(CCN(C(=O)c4ccc5c(c4)CCO5)CC3)[C@H]2C1 585106122 ODVDRKMPVZFQSP-DBVUQKKJSA-N 411.546 2.320 0 40 HEAB C=CC(=O)N1CCC(C(=O)NCc2cc(O)nc(SC)n2)(c2ccccc2)CC1 1570806595 PIUZXRFZWMMXCP-UHFFFAOYSA-N 412.515 2.267 0 40 HEAB Cc1cc(N2CC[C@@H](COc3ccc4nnc(C(F)(F)F)n4n3)C2)n2nccc2n1 1888911965 PYOKPOZBPFFKGF-GFCCVEGCSA-N 418.383 2.400 0 40 HEAB O=C([C@H]1CN(c2ccc3ccc(Br)cc3n2)CCO1)N1CCOCC1 1889148809 SFJKRDDJXRRFLQ-MRXNPFEDSA-N 406.280 2.061 0 40 HEAB COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)NCc2ccco2)cc1 1458145 YRAQUUWITYKXKX-QGZVFWFLSA-N 421.475 2.318 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cncc(Br)c3)CC2)cc1 2640768 XWGKYBMVAZTEQG-UHFFFAOYSA-N 424.320 2.299 0 40 HEAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)N1CCCC1 3551042 BEHBJYUYMXFDGR-UHFFFAOYSA-N 422.437 2.271 0 40 HEAB CC(C)[C@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)O)C(=O)OC(C)(C)C 4016589 IXQZHLJZTKESMF-HYVNUMGLSA-N 408.495 2.145 0 40 HEAB CCOC(=O)c1cnc(SCC(=O)Nc2cccc(NC(=O)CC)c2)nc1N 4171059 NGPMWTYZJXDBMX-UHFFFAOYSA-N 403.464 2.315 0 40 HEAB CCC(=O)Nc1cccc(-n2nnnc2SCC(=O)NCc2cccs2)c1 4231475 QWIZBNLVVHYKKN-UHFFFAOYSA-N 402.505 2.481 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@@H]21)Nc1ccccc1F 4483986 IXXYABAZZBPDFU-HZPDHXFCSA-N 403.320 2.036 0 40 HEAB COc1ccccc1N1CCN(C(=O)COCC(=O)Nc2ccc(C)cc2F)CC1 4711974 MARMDBGHUWWTOR-UHFFFAOYSA-N 415.465 2.447 0 40 HEAB O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)C(=O)N1CCC(O)CC1 4941809 LMAXWXIAJPYRPQ-UHFFFAOYSA-N 406.895 2.194 0 40 HEAB CC(C)c1ccc(NC(=O)[C@H]2CC(=O)N=C(N3CCN(c4ccccn4)CC3)N2)cc1 4992819 KQHOSLURABJCQO-LJQANCHMSA-N 420.517 2.210 0 40 HEAB CCNS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3C)C2)cc1 4998707 SVFVRHXJOSRGFW-HNNXBMFYSA-N 401.488 2.285 0 40 HEAB COc1cccc(-n2nnc3c(=O)n(CC(=O)Nc4cccc(Cl)c4)cnc32)c1 5033083 NYLWGHOIQSDTBM-UHFFFAOYSA-N 410.821 2.278 0 40 HEAB CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCCO3)cc1 5585506 XUVOSDCKTRGHGJ-UHFFFAOYSA-N 405.428 2.047 0 40 HEAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)Nc1nccs1)n2CC(C)C 6508143 LYWBXZXMUWAVEH-UHFFFAOYSA-N 418.523 2.370 0 40 HEAB C[C@@H]1CCC[C@@H](NC(=O)COCC(=O)N2CCN(c3ccccc3F)CC2)[C@@H]1C 6957244 MUOGLZDEIGLLJJ-ZHALLVOQSA-N 405.514 2.432 0 40 HEAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(C3CCCCC3)C2)cc1 7940228 SXOBFVWYYOACAV-OAHLLOKOSA-N 401.463 2.308 0 40 HEAB C[C@@H]1C[C@H](OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C(=O)O1 8392453 DEEVWEGBGWFJPC-ABAIWWIYSA-N 401.868 2.375 0 40 HEAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(O)nc(O)n(Cc2ccccc2)c1=O 9012719 GAFYNYNAOBLSGP-HXUWFJFHSA-N 418.453 2.428 0 40 HEAB biogenic O=C(NCCNS(=O)(=O)c1cccc2nonc12)c1ccc(Cl)cc1Cl 12391274 LTBWGWMMMHCTHB-UHFFFAOYSA-N 415.258 2.238 0 40 HEAB Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)N3CCCC3)cc2)ccc1F 12605189 QMSILFMTXRMDPR-UHFFFAOYSA-N 419.478 2.287 0 40 HEAB O=C(CCn1cnc2sccc2c1=O)N[C@H](CN1CCOCC1)c1ccccc1 12824415 HQXNFJSJQDCESM-GOSISDBHSA-N 412.515 2.038 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)Nn3cnc4sc(C)c(C)c4c3=O)CC2=O)c1 12917989 XEIVBRISJGMYRX-ZDUSSCGKSA-N 412.471 2.207 0 40 HEAB CCN1C(=O)/C(=c2\sc3nc(-c4ccc(OC)cc4)nn3c2=O)c2ccccc21 13550856 IIBRYJNTXKZTOZ-MSUUIHNZSA-N 404.451 2.111 0 40 HEAB CCN(c1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1)S(C)(=O)=O 13679280 KKBSZSCNEYAIKI-UHFFFAOYSA-N 406.504 2.462 0 40 HEAB CCn1cc(S(=O)(=O)N2CCO[C@@H](c3nc(-c4ccccc4C)no3)C2)cn1 19525084 DUERQUTVBUSEOS-MRXNPFEDSA-N 403.464 2.024 0 40 HEAB Cn1cnc(S(=O)(=O)N2CCO[C@H](c3nccnc3-c3cccc(Cl)c3)C2)c1 19693349 UIZOPHWAOCVHRI-HNNXBMFYSA-N 419.894 2.293 0 40 HEAB COc1ccc(-c2cnc(N(C)C)nc2C2CCN(S(=O)(=O)N(C)C)CC2)cc1 19695209 QDPRBQAXQSZVDY-UHFFFAOYSA-N 419.551 2.204 0 40 HEAB Cc1nc([C@H]2CCCCN2S(=O)(=O)N(C)C)ncc1C(=O)NCc1ccccc1 19764469 VHGDIGGHLRVBMF-GOSISDBHSA-N 417.535 2.048 0 40 HEAB Cc1nc(C2CCN(C(=O)c3ccc(F)cc3)CC2)ncc1C(=O)N1CCOCC1 19766298 YVQGYENUEGEXQM-UHFFFAOYSA-N 412.465 2.416 0 40 HEAB C[C@@H](C(=O)NCc1ccccc1-n1ccnc1)N(c1ccc(F)cc1)S(C)(=O)=O 20455429 FRODURXJBMRDGF-HNNXBMFYSA-N 416.478 2.482 0 40 HEAB NC(=O)CN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2cccc(F)c2)c2ccccc21 20715933 GUBNFDSPAUEQBA-OAQYLSRUSA-N 405.389 2.121 0 40 HEAB COc1ccccc1CN(C)C(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 22512000 QYTHJLLTYBDTHD-UHFFFAOYSA-N 418.515 2.129 0 40 HEAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)CN(C)S(=O)(=O)c1cccs1 24395581 VQTBDFFVAXWDFU-UHFFFAOYSA-N 418.544 2.272 0 40 HEAB CNC(=O)[C@@H]1Cc2ccccc2CN1Cc1nc(-c2ccc(OC)c(OC)c2)no1 26916912 IYYWWQCWSQLEPW-KRWDZBQOSA-N 408.458 2.427 0 40 HEAB C[C@H]1Cc2cc(C(=O)N(C)C[C@H]3COc4ccccc4O3)ccc2N1S(C)(=O)=O 32739245 CYBQHGVVFKPGRD-YOEHRIQHSA-N 416.499 2.309 0 40 HEAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)c(C)c2)cc1 33688222 PZHYUVGIVAUSGF-UHFFFAOYSA-N 404.488 2.342 0 40 HEAB Cc1cccc2c(=O)n(CCC(=O)N3CCN(C(=O)Nc4ccccc4)CC3)cnc12 40017850 BFZZESHRSAIDHR-UHFFFAOYSA-N 419.485 2.471 0 40 HEAB COc1ccc(NC(=O)[C@@H]2CC(=O)N(C(C)C)C2)cc1S(=O)(=O)N1CCCCC1 40073535 JXOJGHRBJNDQMX-OAHLLOKOSA-N 423.535 2.065 0 40 HEAB O=C(NCCCN1CCN(c2ncccn2)CC1)Nc1ccc(N2CCCCC2)nc1 48333466 MSTTYCOGVXWDGH-UHFFFAOYSA-N 424.553 2.196 0 40 HEAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NC[C@@H]1CN2CCC[C@H]2CO1 64334010 DIMZZKBXXKBDTL-ZWKOTPCHSA-N 407.518 2.411 0 40 HEAB CCOc1ccc(-n2ccn(CC(=O)NCc3ccc(Cl)cc3)c(=O)c2=O)cc1 67256090 NJVMKKPPUYOJDB-UHFFFAOYSA-N 413.861 2.368 0 40 HEAB Cc1nnc(NC(=O)CN2CCc3nc(NC(=O)c4ccco4)sc3C2)s1 70638569 ZPZKFGXJKZVTES-UHFFFAOYSA-N 404.477 2.145 0 40 HEAB CC(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCN(c3cnccn3)CC2)cc1 70923182 WOZACIHKECSNBW-UHFFFAOYSA-N 417.535 2.266 0 40 HEAB CSCC[C@@](C)(O)CNC(=O)C(=O)Nc1ccc2c(c1)N(C(=O)C(C)C)CCC2 77099809 YMIZWKNOXPTZFA-OAQYLSRUSA-N 421.563 2.181 0 40 HEAB CCN1CC[C@]2(CN(Cc3cccnc3)CC23CCN(Cc2cnn(C)c2)CC3)C1=O 96036460 CSGLTHMSTJTJHX-DEOSSOPVSA-N 422.577 2.152 0 40 HEAB CCn1cc(C(=O)NCC(=O)c2cccc(OC)c2)c(=O)c2cc3c(cc21)OCO3 96115927 ZDHJKTBAZGCITI-UHFFFAOYSA-N 408.410 2.371 0 40 HEAB biogenic Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)no1 103587850 UQBZMDAYESJVID-LSOMNZGLSA-N 421.409 2.090 0 40 HEAB COc1ccc([C@@H](C)N(C)CC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)cc1 105715568 YRIQQSIPQIBSNW-LSDHHAIUSA-N 417.531 2.313 0 40 HEAB CSc1ccc(S(=O)(=O)NC[C@@H]2COc3ccccc3O2)cc1NC(C)=O 225283190 DBTRZNWTENPNFS-CYBMUJFWSA-N 408.501 2.485 0 40 HEAB C[C@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCCN3CCOCC3)n2)C1 225905999 ZMYINOLQOOAOJW-OKILXGFUSA-N 412.991 2.231 0 40 HEAB Cc1cc(Br)ccc1S(=O)(=O)N1CCC[C@@H](C(=O)NC2CC2)C1 227116564 JLCISHMXGRRZCG-GFCCVEGCSA-N 401.326 2.437 0 40 HEAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)ccc1OCC(=O)O 409107508 WKGJWZLRORCCFA-WWNSAXIVSA-N 409.416 2.147 0 40 HEAB Cn1cc(-c2nc(C(=O)N3CCN(Cc4nc5ccccc5[nH]4)CC3)cs2)cn1 551705801 HQLHAAIODWXHTP-UHFFFAOYSA-N 407.503 2.378 0 40 HEAB CC(C)(C)OC(=O)C1(C(=O)N2CC(=O)N(CCC(F)(F)F)C2)CCSCC1 1129108561 WOWUPJULIREYNV-UHFFFAOYSA-N 410.458 2.422 0 40 HEAB COc1ncc(CN2CCC[C@@]3(CC2)CN(c2cccc(F)c2)C(=O)CO3)cn1 2037841169 YXZUAODQWDNPLY-OAQYLSRUSA-N 400.454 2.412 0 40 HEAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)NCCN1C(=O)CSC1=O 3416397 APOXOLVXTHJATM-UHFFFAOYSA-N 417.472 2.122 0 40 HEAB CC(C)(C)c1ccc(OCC(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 3491254 XTEIWQQZRIFTEK-UHFFFAOYSA-N 420.487 2.192 0 40 HEAB O=C(O)CNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl 4859680 AOFNNRJRAISPNR-AUWJEWJLSA-N 402.790 2.040 0 40 HEAB O=C(N[C@H]1CCS(=O)(=O)C1)/C(NC(=O)c1ccccc1)=C(/Cl)c1ccccc1 4898694 VTCCAEDAAZHDTP-QCPHZMBFSA-N 418.902 2.327 0 40 HEAB COc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1 5392618 RVFPGNMVPZBEEC-UHFFFAOYSA-N 418.515 2.224 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccco2)N2CCCCC2)cc1 5511543 JPOSMSMEYIHZHI-SFHVURJKSA-N 405.520 2.487 0 40 HEAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(C(=O)OC)cc1 7781539 IBFKJZUVHGPBLL-GOSISDBHSA-N 402.472 2.188 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)c1ccc(N)cc1 7813685 DKXGDOFVYBBFJY-CYBMUJFWSA-N 405.476 2.012 0 40 HEAB O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc2c(c1)CCC2 8040126 JDHBPPGQPQJSQD-UHFFFAOYSA-N 402.472 2.254 0 40 HEAB COc1cccc(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1 8423832 VEBVSGJDGBMXQR-UHFFFAOYSA-N 414.936 2.486 0 40 HEAB COc1ccc(C(=O)N2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)cc1OC 8769306 CEDHDMQIQWNJSP-UHFFFAOYSA-N 423.469 2.431 0 40 HEAB COc1ccc(CCN2CC3=C(C2=O)[C@@H](c2ccc(OC)c(OC)c2)NC(=O)N3)cc1 11665657 JBHQAEYGONRPSK-OAQYLSRUSA-N 423.469 2.405 0 40 HEAB CC(=O)N1CC2(CCN(C(=O)CCNC(=O)c3cccnc3)CC2)Nc2ccccc21 12086157 SEZBCSWMAXTWTK-UHFFFAOYSA-N 421.501 2.041 0 40 HEAB CN(C)CCNC(=O)CN1N=C(c2ccccc2)Cn2c(cc3sccc32)C1=O 12145898 ZDAWTWUKUAWYIJ-UHFFFAOYSA-N 409.515 2.241 0 40 HEAB CCc1nc2ccccc2c(=O)n1CC1(O)CCN(C(=O)c2ccc(C)nc2)CC1 12187243 UQZZEBOQCQUIKT-UHFFFAOYSA-N 406.486 2.330 0 40 HEAB Cc1ccc(C(=O)NCCS(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1C 12422794 CFACCAHBJZKUKX-UHFFFAOYSA-N 415.559 2.181 0 40 HEAB O=C([C@@H]1COc2ccccc2C1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12753027 LVVMVLVAYMIWHH-HNNXBMFYSA-N 422.453 2.049 0 40 HEAB CNS(=O)(=O)Cc1ccccc1CNC(=O)CCc1nc(-c2ccsc2)no1 12896955 PPKGQRFTEMIDOD-UHFFFAOYSA-N 420.516 2.096 0 40 HEAB O=C(Cn1cnc2c(oc3ccccc32)c1=O)OCC(=O)N1CCc2sccc2C1 14302596 HIWZKCLFTLQEIH-UHFFFAOYSA-N 423.450 2.332 0 40 HEAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)Nc1cccc(S(C)(=O)=O)c1 15518164 XBDIGNSSSZIXOU-OAHLLOKOSA-N 413.503 2.302 0 40 HEAB COc1ccc(C(=O)OCC(=O)N2CCN(c3ccccc3OC)CC2)c(OC)c1 18220504 YPOVSNIPNDYZAX-UHFFFAOYSA-N 414.458 2.218 0 40 HEAB COc1cccc(CC(=O)N2CCCC[C@H]2c2nc(O)c3c(n2)CN(C(C)=O)CC3)c1 19018957 IDWBRTMNTCFYJQ-FQEVSTJZSA-N 424.501 2.392 0 40 HEAB Cc1ccc(-c2cccc(C[C@]3(C(N)=O)CN(C(=O)[C@@H]4CCCO4)CCO3)c2)cc1 19212654 OJBWDLJWLRNDIJ-XUZZJYLKSA-N 408.498 2.466 0 40 HEAB Cc1ccc(-c2cccc(C[C@@]3(C(N)=O)CN(C(=O)[C@H]4CCCO4)CCO3)c2)cc1 19212656 OJBWDLJWLRNDIJ-QPPBQGQZSA-N 408.498 2.466 0 40 HEAB COc1ccccc1-c1nnc(CC(=O)N2CCCC[C@H]2CN2CCOCC2)o1 19571890 DZXLHONKFOBOKR-INIZCTEOSA-N 400.479 2.001 0 40 HEAB COc1ccccc1S(=O)(=O)NCCc1cc(N(C)C)nc(-c2ccccn2)n1 19584327 WRUVYSNKACVDGC-UHFFFAOYSA-N 413.503 2.134 0 40 HEAB O=C(c1ccncc1)N1CCO[C@](Cc2ccccn2)(C(=O)NCc2ccccc2)C1 19695584 LCISDAHRJQONMA-DEOSSOPVSA-N 416.481 2.247 0 40 HEAB Cc1cccn2cc(-c3cccc(NC(=O)CN(C)[C@@H]4CCS(=O)(=O)C4)c3)nc12 19716096 SDCNJRCYIVCNQO-GOSISDBHSA-N 412.515 2.367 0 40 HEAB COCC(=O)N1CCC(Cc2nn(C)cc2C(=O)Nc2ccc(OC)cc2)CC1 19756584 MZXDCJRLOIHMKH-UHFFFAOYSA-N 400.479 2.109 0 40 HEAB Cc1nc([C@H]2CCCN(C(=O)c3cc[nH]n3)C2)ncc1C(=O)NCc1ccccc1 19763493 VNTJYGHDQGPDOC-KRWDZBQOSA-N 404.474 2.458 0 40 HEAB CCCCCn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21 19940219 WJGPDDMXNBMVLR-UHFFFAOYSA-N 410.522 2.419 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccc(OC)c(OC)c2)ccc1OC 20024743 ZUHIBCCYGANJKL-GFCCVEGCSA-N 408.476 2.112 0 40 HEAB CCOC(=O)N1CCN(C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@H](O)[C@@H]32)CC1 20411988 PGYFRFCVPWSCKX-YQDKTPBASA-N 406.523 2.046 0 40 HEAB biogenic Cc1ccc(C)c(C(=O)C[C@@]2(O)C(=O)N(CN3CCN(C)CC3)c3ccccc32)c1 20414372 HQYSUBLBSSJUGC-DEOSSOPVSA-N 407.514 2.316 0 40 HEAB Cc1ccc(NC(=O)[C@H](C)N2CCN(CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1 22929590 UBSKPXNESAOLGR-UFYCRDLUSA-N 400.567 2.444 0 40 HEAB Cn1nc(C(=O)N2CCC[C@H](c3nnc4n3CCCCC4)C2)c2ccccc2c1=O 23308895 CYTWVTPDQMOVLZ-HNNXBMFYSA-N 406.490 2.271 0 40 HEAB COc1ccc(S(=O)(=O)NCc2cccc(N3CCCC3=O)c2)cc1NC(C)=O 32444061 SYKBTFWHHWJKON-UHFFFAOYSA-N 417.487 2.259 0 40 HEAB CCOC(=O)c1ccc(OC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)cc1 32994658 RCALCAVECCXISC-QFIPXVFZSA-N 408.410 2.162 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccn(-c2ccccc2)n1 33152328 FBDBSGRRGPTAFK-UHFFFAOYSA-N 400.460 2.384 0 40 HEAB CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(I)cc2)C1 33627257 QGOYXWYGAOZJBF-NSHDSACASA-N 423.272 2.255 0 40 HEAB COC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)NCc3ccccn3)o2)cc1 35597455 VNHSMWVRWZDONS-UHFFFAOYSA-N 415.427 2.192 0 40 HEAB CCCn1nc2c(c(C(F)(F)F)cc(=O)n2S(=O)(=O)c2cn(C)nc2C)c1C 36621586 GVAUNIDQUALWSW-UHFFFAOYSA-N 417.413 2.214 0 40 HEAB O=C(NC[C@H](c1ccccc1)N1CCOCC1)N1CCN(c2nccs2)CC1 40067977 IFIWHJLWZXYKBD-GOSISDBHSA-N 401.536 2.048 0 40 HEAB Cc1[nH]c2ccccc2c1C(=O)C(=O)NCc1ccc(C(=O)N2CCN(C)CC2)cc1 40111534 KTLBLGGUNYIMCI-UHFFFAOYSA-N 418.497 2.363 0 40 HEAB COCc1nn2c(nnc3c(=O)n(CCCN(C)C)ccc32)c1-c1ccc(F)cc1 40392107 AHMCANNEAVDBJM-UHFFFAOYSA-N 410.453 2.343 0 40 HEAB CCS(=O)(=O)N1CCC[C@H](C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C1 58071615 KTAMXUFSQGRIRR-LBPRGKRZSA-N 414.549 2.414 0 40 HEAB Cc1cccnc1NC(=O)[C@H]1CCCN([C@@H](C)C(=O)Nc2sccc2C(N)=O)C1 72308204 WTOKRPZHAJEDNN-KBPBESRZSA-N 415.519 2.228 0 40 HEAB Cc1ccccc1-c1cc(CC2(C(=O)N[C@H]3CCS(=O)(=O)C3)CCOCC2)on1 72394536 FXZBBQLLBZUAOP-INIZCTEOSA-N 418.515 2.293 0 40 HEAB C[C@@H]1C[C@H]1C(=O)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)c2ccccc2F)C3)C1 72399121 LGDYXTVNKUNWID-JKIFEVAISA-N 424.476 2.079 0 40 HEAB O=C(Nc1nc2c(s1)CN(C(=O)Cn1c(=O)oc3ccccc31)CC2)c1ccco1 77192082 ZJEMZCSWYLORDL-UHFFFAOYSA-N 424.438 2.481 0 40 HEAB COCCn1ccc2c(C(=O)Nc3cc(C)nn3[C@H]3CCS(=O)(=O)C3)cccc21 79483904 SECWUAMNTPGCHL-HNNXBMFYSA-N 416.503 2.405 0 40 HEAB CCOC(=O)[C@]1(C)CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 89978144 GGHCHCSAAPFOBM-NRFANRHFSA-N 422.547 2.340 0 40 HEAB CC(=O)N1CC(=O)N(c2ccsc2)C[C@@]12CCN(C(=O)Cc1cccc(F)c1)C2 96050481 RXQNUPZOZINFKR-NRFANRHFSA-N 415.490 2.296 0 40 HEAB COC(=O)C1=NN(c2ccccc2OC)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 100117706 DSGRLFQRBDLZQS-NVXWUHKLSA-N 413.817 2.256 0 40 HEAB CCOC(=O)C1=NN(c2cccc(OC)c2)[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 100945018 WTZGRCIZQMWTLS-PKOBYXMFSA-N 423.425 2.001 0 40 HEAB COc1ccc(Br)cc1C(=O)NC(=S)Nn1c(C)nnc1SC 108972235 DENCEHXYVVOYAZ-UHFFFAOYSA-N 416.326 2.338 0 40 HEAB Cc1cccc(OCCNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1C 223952385 LXVAEWZHIZLBLT-UHFFFAOYSA-N 418.515 2.133 0 40 HEAB O=C(c1cnn2c1CCCC2)N1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 225606905 MQVREUNTLMTTIP-UHFFFAOYSA-N 422.938 2.161 0 40 HEAB O=S(=O)(c1cccnc1)N1CCC2(CC1)OCC[C@H]2CCOCC1CCOCC1 575406493 XUTPPLPSSVWSDJ-LJQANCHMSA-N 424.563 2.475 0 40 HEAB C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1 575614402 RPHRFTYUXJUTIQ-NSHDSACASA-N 403.405 2.057 0 40 HEAB Cc1cc(C)n(-c2ccc(=O)n(CC3CN(C(=O)C4(c5ccc(F)cc5)CC4)C3)n2)n1 585605402 FDLUWIXKZTZDSW-UHFFFAOYSA-N 421.476 2.375 0 40 HEAB C[C@H](Oc1cccc(Br)c1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1 607803859 NQFBCTISZKMLMT-NSHDSACASA-N 407.268 2.330 0 40 HEAB CC(C)(C)c1nc2ccccc2n1C1CN(C(=O)C2CCN(S(C)(=O)=O)CC2)C1 1848768306 GSMSNOTWNWPJIO-UHFFFAOYSA-N 418.563 2.389 0 40 HEAB Cc1cc(CCC(=O)N2C[C@H]3CN(c4ccc5nnc(C)n5n4)C[C@@H]3C2)ccc1F 1888914707 AFHFAMXJUQSLFG-QZTJIDSGSA-N 408.481 2.408 0 40 HEAB COCCNC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 2622987 RJOYJAFJSQECEE-UHFFFAOYSA-N 401.463 2.439 0 40 HEAB O=C(N[C@H]1CCS(=O)(=O)C1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1 3136391 LYDCBEQLEQDMED-BOFQVRIASA-N 418.902 2.414 0 40 HEAB O=C(COc1ncnc2sccc12)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3345732 JDGYFHOCOGJTRB-UHFFFAOYSA-N 418.500 2.493 0 40 HEAB CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1sc3c(c1C(N)=O)CCC3)C2=O 3369013 YFTRBYFFUNCEJY-UHFFFAOYSA-N 418.519 2.165 0 40 HEAB C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)C(N)=O 3487952 QZABYDAZPIKNJZ-LLVKDONJSA-N 408.863 2.122 0 40 HEAB CCOCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n1CCCOC 5245950 ZBGCCZJVFLZGPW-UHFFFAOYSA-N 400.479 2.151 0 40 HEAB C/C(NCCc1cnc[nH]1)=C1/C(=O)NC(=O)N(c2ccc(C(F)(F)F)cc2)C1=O 6904188 FEGRSNLBXHPJRH-GXDHUFHOSA-N 407.352 2.118 0 40 HEAB NS(=O)(=O)c1ccc(Br)c(C(=O)NCCc2cccc(F)c2)c1 7124807 ZLYGOGFIABDUHO-UHFFFAOYSA-N 401.257 2.208 0 40 HEAB O=C(CSc1nnc(C2CC2)n1C1CC1)NC(=O)[C@H]1COc2ccccc2O1 8250193 VVGGUFGEDQJVDD-OAHLLOKOSA-N 400.460 2.065 0 40 HEAB COc1ccccc1CNC(=O)C(=O)Nc1cc(C)nn1-c1nc(O)cc(C(C)C)n1 9038478 VZDVHUGMFUGSQC-UHFFFAOYSA-N 424.461 2.063 0 40 HEAB O=C(Nc1ncnc2c1CCC2)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9203512 DHDOCIPBJHCXEI-UHFFFAOYSA-N 404.467 2.144 0 40 HEAB C[C@H](OC(=O)CCN1C(=O)COc2ccccc21)C(=O)N1CCc2ccccc2C1 12879465 KSULUFFJRJQUOP-INIZCTEOSA-N 408.454 2.319 0 40 HEAB COc1cc2c(c3oc(=O)c(CC(=O)NCCN(C)C)c(C)c13)CCC(C)(C)O2 12902325 FBVRUHSMOVVBTP-UHFFFAOYSA-N 402.491 2.434 0 40 HEAB biogenic C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)[C@@H](C)N1C(=O)N1CCOCC1 13119411 FDCOEQFPYAKICG-QWHCGFSZSA-N 421.441 2.198 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@@H](CC)N(c2ccc(F)cc2)S(C)(=O)=O)CC1 13715609 RZLIITOGSJIPIT-QGZVFWFLSA-N 414.499 2.172 0 40 HEAB CN(CCOc1ccccc1)CC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 16047029 OBDUTGLQFYRJGU-FQEVSTJZSA-N 416.543 2.213 0 40 HEAB CC(C)[C@@H](NC(=O)c1ccc2ncccc2c1)c1cc(=O)[nH]c(N2CCN(C)CC2)n1 19445527 UOULZHLEOCKYHC-OAQYLSRUSA-N 420.517 2.197 0 40 HEAB CNc1nc([C@H]2CCCN(C(C)=O)C2)nc2c1CCN(C(=O)c1scnc1C)C2 19708811 TXRBAPJPYGSMTG-AWEZNQCLSA-N 414.535 2.208 0 40 HEAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN(Cc2ccccc2C)CC1 20109318 QOOQWPBZILPHRE-UHFFFAOYSA-N 417.531 2.469 0 40 HEAB O=C(NCCc1nc2ccccc2[nH]1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 22313841 VJOFNICIIZDMEP-CQSZACIVSA-N 406.442 2.046 0 40 HEAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cccc(CN3CCCC3=O)c1)C2=O 23151813 ZBOCUXNLYVQLNH-IVZQSRNASA-N 412.490 2.248 0 40 HEAB Cc1ccc([C@@H](CN2CCOCC2)N2Cc3nc4ccccc4c(=O)n3CC2=O)cc1 25686218 YUSLSDSNWQMFPU-OAQYLSRUSA-N 418.497 2.121 0 40 HEAB C[C@H](OC(=O)c1nc(Cl)ccc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1 32638797 PYLKLCVMEPMMME-QMMMGPOBSA-N 418.258 2.220 0 40 HEAB Cc1ccccc1[C@@H](C)NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 32978736 AZJRIBZYGMOVNW-QGZVFWFLSA-N 401.532 2.422 0 40 HEAB O=C(Cn1cnc2ccccc2c1=O)NCCOc1ccc(-c2ccc(F)cc2)nn1 38486373 ZIDDRABSQPPJBQ-UHFFFAOYSA-N 419.416 2.188 0 40 HEAB Nc1nc(N2CCOCC2)[nH]c(=O)c1C(=S)Nc1ccc(Cl)c(Cl)c1 40385530 QRMBBIAKYIAJIE-UHFFFAOYSA-N 400.291 2.283 0 40 HEAB Cc1ccccc1OC[C@H](C)NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2ccccc2O1 44852711 VVBVCYQHJDVKHO-JXFKEZNVSA-N 418.515 2.496 0 40 HEAB COc1ccc(Br)cc1[C@@H]1NC(=O)N(CC(=O)N2CCC[C@@H](C)C2)C1=O 72307060 QSKXWVUTJURPPU-BZNIZROVSA-N 424.295 2.309 0 40 HEAB C[C@H](C(=O)Nc1ccccc1C(=O)c1ccccc1)N1C[C@H](N2CCCC2)[C@H](O)C1 72308553 CMPITBUOJKWALO-VOQZNFBZSA-N 407.514 2.386 0 40 HEAB Cc1cc(S(=O)(=O)Nc2nc(N)nc(N3N=CC[C@@H]3C)n2)c(S)cc1Cl 73314850 TVHNFOKNVLGAGO-QMMMGPOBSA-N 413.916 2.090 0 40 HEAB CCS(=O)(=O)Nc1cc(OC)ccc1S(=O)(=O)Nc1ccc2n[nH]cc2c1 95445228 NYBABAZIYVPUFF-UHFFFAOYSA-N 410.477 2.134 0 40 HEAB CCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCCC3)C3(CCOCC3)C2)cc1 96240928 KTIULLQWTXSRTR-IBGZPJMESA-N 406.548 2.289 0 40 HEAB CCCCN(CC)C(=O)c1ncn2c1CN(CCOC)S(=O)(=O)c1ccccc1-2 96266192 QFGQHUVINVBYJN-UHFFFAOYSA-N 420.535 2.285 0 40 HEAB CCNC(=O)NC[C@H]1O[C@H](Cc2cc(CN(C)Cc3ccccc3)on2)CC[C@@H]1O 96268984 QHMWPJIUIBKBLC-SESVDKBCSA-N 416.522 2.077 0 40 HEAB biogenic,in-vitro O=C(C[C@@H]1CSc2nc3c(c(=O)n21)CCC3)NCCCn1ccc2cccnc21 96353304 PANORGDHGNMESS-OAHLLOKOSA-N 409.515 2.325 0 40 HEAB CCOc1ccc(-c2noc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)n2)cc1 223583616 RCJUYNZGXOYOPL-UHFFFAOYSA-N 417.443 2.385 0 40 HEAB CC(C)(C)c1ccccc1OCCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O 223685598 DGPQBMYXBCNLNA-UHFFFAOYSA-N 416.499 2.324 0 40 HEAB Cc1cc(C)cc(OCCNC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)c1 224109995 XSIPGCFWUROEGP-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB CCOc1ccccc1N(CC(=O)OC)S(=O)(=O)c1ccc(OC)c(OC)c1 224797561 GEKCSXLWBOZGLN-UHFFFAOYSA-N 409.460 2.471 0 40 HEAB O=C(CCS(=O)(=O)c1ccccc1)NC[C@H](c1ccoc1)N1CCSCC1 240067977 SGFDBAHGHIATKY-GOSISDBHSA-N 408.545 2.350 0 40 HEAB CC1(C)[C@H]2C[C@H]3Oc4c(ccc(O)c4C(=O)NCc4ccncc4)[C@H](O)[C@@]3(O)[C@@H]1C2 257278553 OCRPLNFOOONDDG-MIULDMEKSA-N 410.470 2.309 0 40 HEAB O=C(CCCNc1ncccn1)N1CCC[C@@](O)(CN2CCC(F)(F)CC2)CC1 257297625 RIECRMCLKGCMDK-IBGZPJMESA-N 411.497 2.143 0 40 HEAB Cc1nc(C)c(CN2CCOC[C@@]3(CC[C@@H](CNC(=O)c4cccnc4)O3)C2)s1 306124562 BTPXMZVFIMXXJX-GHTZIAJQSA-N 416.547 2.335 0 40 HEAB COCCNC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl 408529708 JBVWOOFOWHAETQ-UHFFFAOYSA-N 424.906 2.233 0 40 HEAB CCOC(=O)C1=C(C)n2c(sc(=C(C)C)c2=O)=N[C@@H]1c1ccc(O)c(OCC)c1 408731348 LWUGGUQJYDXTLW-QGZVFWFLSA-N 416.499 2.373 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)NCC3(N(C)C)Cc4ccccc4C3)CC2=O)cc1 525546215 NVIVTLODSVAIIN-IBGZPJMESA-N 407.514 2.264 0 40 HEAB Cc1cncc(O[C@H]2CCOC3(C2)CN(C(=O)Cc2ccc4c(c2)CCCO4)C3)n1 575404516 NGEZKWHHEHEDQB-IBGZPJMESA-N 409.486 2.492 0 40 HEAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O 3435487 IZRUDTFTHPRXRP-QHCPKHFHSA-N 407.470 2.133 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)c1ccc2c(c1)OCO2 4740471 AONDQUJPOWLYRN-OAHLLOKOSA-N 404.444 2.125 0 40 HEAB COC(=O)[C@H]1C[C@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]2N1C(=O)OC 4820462 AKYNJSOECBBYGA-JQHSSLGASA-N 416.455 2.319 0 40 HEAB C/C=C/Cn1c(=O)c2c(nc3n2CCN3c2ccc(OC)c(Cl)c2)n(C)c1=O 4945166 CWTKOFKIXAJJKG-SNAWJCMRSA-N 401.854 2.287 0 40 HEAB COc1cccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)c1 5170270 KQSSQHUTBKLFGA-IBGZPJMESA-N 410.426 2.498 0 40 HEAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)NCc2cccnc2)c(Cl)c1 6326643 FRYYOYYYVXPDBE-UHFFFAOYSA-N 411.911 2.365 0 40 HEAB Cc1sc2ncn(CC(=O)N(C)CC(=O)Nc3ccc(F)cc3)c(=O)c2c1C 7383008 NFIXOVSRIZEUFS-UHFFFAOYSA-N 402.451 2.311 0 40 HEAB NC(=O)c1c(NC(=O)COC(=O)c2ccc(Br)o2)sc2c1CCC2 9120578 BOHBJNGTLVNLFE-UHFFFAOYSA-N 413.249 2.487 0 40 HEAB CNC(=O)c1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 9683377 QIKDKVLYGBLVMM-KRWDZBQOSA-N 421.906 2.491 0 40 HEAB COCCNC(=O)NC(=O)CN1CC2(CCCC2)c2cc3c(cc2[C@H]1C)OCCO3 11285359 HISJKKWKZWAVOC-OAHLLOKOSA-N 417.506 2.118 0 40 HEAB O=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1cccn1Cc1ccccc1F)C2 12145294 ZULGGZDNTGANJO-UHFFFAOYSA-N 423.492 2.154 0 40 HEAB Cc1cc(O)n2nc([C@H]3CCCN3C(=O)CCn3ncc4ccccc4c3=O)cc2n1 12154080 PXELJJYOSSCKNC-GOSISDBHSA-N 418.457 2.207 0 40 HEAB COc1ccc(N2C(=O)CCC2=O)cc1S(=O)(=O)N1CCCc2ccccc21 12201077 DUHLLEGYDCVLIO-UHFFFAOYSA-N 400.456 2.490 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)Cc1ccsc1 12693780 BKAXSNIUHLBRHO-ZDUSSCGKSA-N 410.517 2.420 0 40 HEAB COc1cccc(-c2noc(CN3c4ccc(S(N)(=O)=O)cc4C[C@H]3C)n2)c1 12799215 DQUOZQZMFQLFQZ-GFCCVEGCSA-N 400.460 2.344 0 40 HEAB COCCNS(=O)(=O)c1cccc(C(=O)Nc2nc3c(s2)C[C@H](C)CC3)c1 12907131 ULJJNXAVHWGHPN-GFCCVEGCSA-N 409.533 2.445 0 40 HEAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)S(=O)(=O)c1ccc(C)c(C)c1 13040767 DGTZBLPYDSPHEE-UHFFFAOYSA-N 401.488 2.377 0 40 HEAB NS(=O)(=O)c1cccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1 14356544 JYQAUSYTOPGVQP-UHFFFAOYSA-N 421.434 2.387 0 40 HEAB CC(C)C(=O)Nc1ccc2cnn(CC3(O)CCN(C(=O)c4ccnn4C)CC3)c2c1 19086256 KEGXSZPMRVNWHO-UHFFFAOYSA-N 424.505 2.032 0 40 HEAB COc1cc(C(=O)N2CCC[C@@H](c3cc(=O)nc4n3CCC4)C2)cc(OC)c1OC 19549507 FLMSFKOPXPMRRB-CQSZACIVSA-N 413.474 2.235 0 40 HEAB COc1ccc(OC)c(CN2CCC(O)(Cn3cnc4ccccc4c3=O)CC2)c1 19551456 YETKWZMVGZSVDM-UHFFFAOYSA-N 409.486 2.441 0 40 HEAB CCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1 20005040 IPMYFSWLRLCCKE-QGZVFWFLSA-N 406.504 2.120 0 40 HEAB CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NCCSCc2ccc(Cl)cc2)C1 20044940 MUDPGAHWUXPIIW-OAHLLOKOSA-N 420.000 2.208 0 40 HEAB CCCCc1cc(=O)oc2cc(O[C@H](C)C(=O)NCCN3CCOCC3)ccc12 20547682 XMWBALHVWBYHIZ-MRXNPFEDSA-N 402.491 2.351 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCN(c3ccccc3O)CC2)c1 21873584 NHHORTAWAVOFDC-UHFFFAOYSA-N 417.531 2.026 0 40 HEAB Cc1cc(NC(=O)CN2CCN(CCCc3nc(-c4cccs4)no3)CC2)no1 29596112 IECOCADMBMXPNG-UHFFFAOYSA-N 416.507 2.283 0 40 HEAB COc1ccc(CNC(=O)c2cccc(CN3CCOCC3)c2)c(OC)c1OC 30756070 KVFLHJLEQXUBEI-UHFFFAOYSA-N 400.475 2.475 0 40 HEAB CC[C@@H](C)N1CC(=O)N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21 31773812 HFWXPBMCRBRXHY-BYCMXARLSA-N 401.326 2.062 0 40 HEAB COc1ccc(CCNC(=O)CCn2cnc3cc(OC)c(OC)cc3c2=O)cc1 32124283 BDNFPSNCEHHCKU-UHFFFAOYSA-N 411.458 2.171 0 40 HEAB biogenic CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 34798130 SWHPPGAAPXIKBD-GJZGRUSLSA-N 410.540 2.128 0 40 HEAB Cc1cc(C)cc(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 34857676 AVZRAWGRBLFYHU-UHFFFAOYSA-N 401.532 2.390 0 40 HEAB CCn1ncc(Br)c1CN(C)S(=O)(=O)c1cn(C(F)F)nc1C 36615025 GNWHYURHBXYHTJ-UHFFFAOYSA-N 412.260 2.386 0 40 HEAB COc1cccc(CN(C)C(=O)c2csc(S(=O)(=O)N3CCOCC3)c2)c1 40119979 RCQKXRRYNLLYFY-UHFFFAOYSA-N 410.517 2.050 0 40 HEAB CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(c5cc(C)on5)C(=O)[C@H]24)O3)c1 42711811 BHVPIWQSEUYNDZ-PBWVOLNLSA-N 423.425 2.085 0 40 HEAB CC(=O)Nc1ccc(C)c(NC(=O)NCCCN2C(=O)NC3(CCCC3)C2=O)c1 48271926 LCZSSFPIKYTKFZ-UHFFFAOYSA-N 401.467 2.330 0 40 HEAB O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@H]1CCCN(C(=O)N2CCCC2)C1 48290462 SOXPURQDQKAMBU-KRWDZBQOSA-N 414.506 2.025 0 40 HEAB Cc1nnnn1[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)N(C)C(C)C)CC1 48355628 RHWGHDSQGNUQDH-IBGZPJMESA-N 416.501 2.010 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)Oc2cccc3ccc(N4CCCC4)nc23)CC1 57987004 SNULXNPSYDMWIV-UHFFFAOYSA-N 403.504 2.412 0 40 HEAB O=C(Nc1ccc(-c2noc(O)n2)cc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 58174231 IZGBBYKTQSHYDG-ZDUSSCGKSA-N 422.397 2.205 0 40 HEAB O=C1CCCC(=O)N1CCS(=O)(=O)N1CCC(CSCc2ccco2)CC1 90608423 OQLLJZMOTBCEOD-UHFFFAOYSA-N 414.549 2.094 0 40 HEAB O=C(CCN1C(=O)c2ccccc2C1=O)Nc1nnc(CCN2CCCCC2)s1 95116499 OUMJQPAQJGQPNP-UHFFFAOYSA-N 413.503 2.191 0 40 HEAB COC(=O)CCN1CC[C@H](NC(=O)CCc2cccc(OC3CCCC3)c2)C1=O 95452217 YPTWZQTYGHFFTE-IBGZPJMESA-N 402.491 2.221 0 40 HEAB COCc1cc(=O)c(O)c([C@H](CC(=O)OC)c2cc3cc(OC)ccc3[nH]c2=O)o1 96116211 MYXNAMRVNBEPSS-CQSZACIVSA-N 415.398 2.037 0 40 HEAB biogenic CCOc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(C)cc4)[C@@H]3C2=O)cc1 101166297 PZXVJEZOCFYRKE-OALUTQOASA-N 407.430 2.326 0 40 HEAB Cc1ccc(OC[C@@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1 219244196 DIGABTOXUHTISZ-MRXNPFEDSA-N 423.510 2.331 0 40 HEAB CCOc1ccccc1N(CC(=O)NCCOCc1ccccc1)S(C)(=O)=O 223650380 QCNGVVDAYFFHSM-UHFFFAOYSA-N 406.504 2.184 0 40 HEAB COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCC2=O)cc1OC 223697800 ANFUIPQHDZLZKO-UHFFFAOYSA-N 404.488 2.305 0 40 HEAB CCOc1ccccc1N(CC(=O)Nc1nnc(SC)s1)S(C)(=O)=O 224213696 NTYPLUDTZOFOIG-UHFFFAOYSA-N 402.523 2.063 0 40 HEAB COc1ccc(CN(C)C(=O)[C@@H](c2ccccc2)N(C)S(C)(=O)=O)cc1OC 225061839 TXNRBJDEFCBIHI-LJQANCHMSA-N 406.504 2.295 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)NCc1cccnc1 225210261 SIGCGRLAPPXHKN-UHFFFAOYSA-N 406.533 2.361 0 40 HEAB Cc1cccc(-c2noc(CNS(=O)(=O)c3ccc4c(c3)sc(=O)n4C)n2)c1 225684067 OIHCABGTKVHPCK-UHFFFAOYSA-N 416.484 2.437 0 40 HEAB CN1C[C@H](C(=O)N(C)Cc2ccccc2)OC2(CCN(C(=O)c3ccco3)CC2)C1 306127521 GAONVXTWXLNLEE-HXUWFJFHSA-N 411.502 2.244 0 40 HEAB Cc1cccc(C(C)(C)NCC(=O)Nc2cc(C)nn2[C@H]2CCS(=O)(=O)C2)c1 537088372 HXHMIYLMMQNUBU-KRWDZBQOSA-N 404.536 2.323 0 40 HEAB Cc1nn(CCC(=O)Nc2cccnc2O)c(C)c1CCC(=O)Nc1cccnc1O 586757392 MBCFJPQJCGXQCF-UHFFFAOYSA-N 424.461 2.301 0 40 HEAB O=C(Nc1nccs1)N1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 1888913653 MLBKSPJJRQEESX-UHFFFAOYSA-N 412.401 2.344 0 40 HEAB O=C(CCC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)NCCc1ccccc1F 2097715 JBUKTYKVQGJXQW-FUHWJXTLSA-N 411.477 2.072 0 40 HEAB biogenic CN1CCC(N(C)C(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CC1 3328016 GHVFHEQECPVTGG-OAQYLSRUSA-N 405.498 2.447 0 40 HEAB O=C(CNS(=O)(=O)c1ccccc1Br)NCc1ccc(F)cc1 3446409 NAUUAJCXGFLCEE-UHFFFAOYSA-N 401.257 2.183 0 40 HEAB Cc1ccc(C)c(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 3547348 DOUIJPKVLACJQT-UHFFFAOYSA-N 406.479 2.354 0 40 HEAB CN(C)Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)CCC(=O)O)C1 4237223 ZGTVSLJMDUBCRT-FUHWJXTLSA-N 423.513 2.387 0 40 HEAB biogenic,in-vitro O=C1COc2ccc(C(=O)COC(=O)C[C@@H]3Sc4ccccc4NC3=O)cc2N1 5290975 JDHKEOYQWWNDJN-KRWDZBQOSA-N 412.423 2.247 0 40 HEAB C[C@H]1Cc2nc(SCC(=O)N3CCOCC3)n(-c3ccccc3)c(=O)c2S1 6530499 BAEHYNJHKQIOBV-ZDUSSCGKSA-N 403.529 2.220 0 40 HEAB C[C@H]1CCC[C@H](NC(=O)[C@@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2Cl)[C@@H]1C 6542720 SSHTUNBPVFPNPK-LGSVPQMISA-N 416.927 2.474 0 40 HEAB COc1cccc(/C=C2\SC(=O)N(CCC(=O)N3CCC(C(=O)O)CC3)C2=O)c1 6660965 IQZSRGATADCKTM-VBKFSLOCSA-N 418.471 2.445 0 40 HEAB Cc1cc(N2CCN(CN3C(=O)NC4(CCCCC4)C3=O)CC2)nc(C(C)C)n1 8156034 MSDDZWKVRJZPIF-UHFFFAOYSA-N 400.527 2.243 0 40 HEAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cccc(N3CCCC3=O)c2)C1=O 8270762 ZDHRPBNANLWTEQ-QHCPKHFHSA-N 420.469 2.402 0 40 HEAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cccc(N3CCCC3=O)c2)C1=O 8270778 ZDHRPBNANLWTEQ-HSZRJFAPSA-N 420.469 2.402 0 40 HEAB Cc1cc(C)n(CCCNC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)n1 8277989 HNMDUWBJQZJJKK-UHFFFAOYSA-N 414.531 2.480 0 40 HEAB O=C(NC1CCCCC1)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 8680572 CDHNKHAWDLRRHU-UHFFFAOYSA-N 401.463 2.136 0 40 HEAB Cc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21 9001526 JDNYUZLTBFTIEW-UHFFFAOYSA-N 415.453 2.257 0 40 HEAB Cc1csc(CC(=O)N2CCN(C(=O)N[C@H]3CCOc4ccccc43)CC2)n1 9216663 MBVLSWKQNVWMCX-INIZCTEOSA-N 400.504 2.372 0 40 HEAB Cc1ccc(/C=C/C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)s1 9991433 ZXFHZTBBJBRLIS-GQCTYLIASA-N 412.558 2.469 0 40 HEAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)C1CCCCC1)CC2 10705336 SJABPAZYWRLJRX-UHFFFAOYSA-N 410.536 2.088 0 40 HEAB CN(CCc1ccccc1)C(=O)CN1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2 12085637 YQDQFYVJORJVRV-XMMPIXPASA-N 420.513 2.252 0 40 HEAB COc1ccc([C@H](NC(=O)Cn2c(C)nc3ccccc3c2=O)c2nccn2C)cc1 12535568 IQUSAPVDQAUJEP-NRFANRHFSA-N 417.469 2.353 0 40 HEAB O=C(NCC1(N2CCOCC2)CCCCC1)NCC1(N2CCOCC2)CCCCC1 12763486 OZYXVJSPOIYPRD-UHFFFAOYSA-N 422.614 2.356 0 40 HEAB C[C@@H](Sc1nnc2n1CCCCC2)C(=O)N1CCN(C(=O)c2ccco2)CC1 12791729 GHWHKPGAIRHNEA-CQSZACIVSA-N 403.508 2.063 0 40 HEAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1n[nH]c(=O)c2ccccc12 12982426 FEMVAVCASYAYFZ-UHFFFAOYSA-N 400.385 2.231 0 40 HEAB CC(C)[C@@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16022102 DGFGEQTWBFZXIJ-XHOYROJHSA-N 421.472 2.445 0 40 HEAB CCNS(=O)(=O)c1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1OC 16681776 BHMJVZCVKJOFED-UHFFFAOYSA-N 421.494 2.095 0 40 HEAB CCOC(=O)C1=NN(c2ccc(OC)cc2)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 18063234 GTCNFIYRHSJUQB-HKUYNNGSSA-N 423.425 2.001 0 40 HEAB Cn1cc(-c2ccnc(N3CCCC3)n2)c([C@H]2CCCN(C(=O)[C@H]3CCCO3)C2)n1 19290115 MDXMDRMERKWPLM-QFBILLFUSA-N 410.522 2.362 0 40 HEAB COc1ccc(-c2cnc(N(C)C)nc2[C@@H]2CN(C(=O)c3ccnn3C)CCO2)cc1 19692628 QMQOGBNKBPAIGI-IBGZPJMESA-N 422.489 2.165 0 40 HEAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 19694566 BIHDJLGKLDCBOL-HNNXBMFYSA-N 407.515 2.335 0 40 HEAB C[C@H](NC(=O)Cn1cccc(C(=O)NCc2ccc(F)cc2)c1=O)c1ccccn1 19750670 NYSVJYAHJMAYGM-HNNXBMFYSA-N 408.433 2.190 0 40 HEAB NC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)CC1 20492048 FDAZANJNNBNZNQ-UHFFFAOYSA-N 421.906 2.478 0 40 HEAB NC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)C1 21363969 KYUHLPYYTDKWBI-CQSZACIVSA-N 411.487 2.132 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCOCC2)c1 22851206 JEBKHRQZNTYHCF-GOSISDBHSA-N 418.515 2.384 0 40 HEAB COc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccccc4F)CC3)C2=O)cc1OC 25460742 SCIQNBQLQXWEPW-GOSISDBHSA-N 413.449 2.297 0 40 HEAB CCc1ccc(N2C(=O)CN(Cc3ccc(OC)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 31773676 ZHZFDWJRQNESHJ-LEWJYISDSA-N 414.527 2.272 0 40 HEAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CCNS(=O)(=O)c1cccs1 32778064 LCNVXPRSJGMKDY-UHFFFAOYSA-N 404.517 2.261 0 40 HEAB C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 36395152 YPHMESLIDMUUGF-CQSZACIVSA-N 416.478 2.130 0 40 HEAB O=C(CN1CCN(C(=O)NCc2cnn(-c3ccccc3)c2)CC1)Nc1ccccc1 36396605 GHPLGJSOACHQGC-UHFFFAOYSA-N 418.501 2.338 0 40 HEAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)NC[C@@H]2CCCO2)C1=O 36875966 CMEMUDVGBTUQEI-GTNSWQLSSA-N 400.262 2.056 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)N(C)Cc2ccc(OC)c(OC)c2)ccc1OC 38756954 XQQIWDZUGBKCKP-UHFFFAOYSA-N 422.503 2.283 0 40 HEAB CC(C)CN(C(=O)CCS(=O)(=O)c1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 40159620 DBHJIKJMDLVEIF-OAHLLOKOSA-N 421.968 2.176 0 40 HEAB Cn1c(=O)n(C)c2cc(NC(=O)c3cc(NS(C)(=O)=O)ccc3Cl)ccc21 44845884 DXAFZWLJGBVJDP-UHFFFAOYSA-N 408.867 2.154 0 40 HEAB O=C(Cn1cnc2nc(N3CCSCC3)sc2c1=O)Nc1cccc(F)c1 45970631 GSCOKUOYCGIGBS-UHFFFAOYSA-N 405.480 2.184 0 40 HEAB Cc1nc(C)c(CC(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(=O)[nH]1 48236021 QTUUFBWJXVQTSP-UHFFFAOYSA-N 409.412 2.128 0 40 HEAB O=C([C@H]1CC(=O)N(c2ccccc2Br)C1)N1CC[C@H](N2CCCC2)C1 60374067 KOWYPXFZLHHXAK-GJZGRUSLSA-N 406.324 2.499 0 40 HEAB CCNC(=O)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccc(F)cc2)cc1 67896595 HARNUQFODDVIRD-UYAOXDASSA-N 401.438 2.428 0 40 HEAB biogenic,in-vitro CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1C(=O)O 69510534 IOSYPWLGJUWUGL-UHFFFAOYSA-N 404.444 2.477 0 40 HEAB Nn1c(SCC(=O)NCc2ccccc2Br)nc2ccccc2c1=O 71327509 WQIBITVNRNJIHT-UHFFFAOYSA-N 419.304 2.281 0 40 HEAB COc1ccc(-c2ccc(=O)n(CC3CCN(C(=O)N4CCOCC4)CC3)n2)cc1 72334805 ZPYIWHYCEKWWLS-UHFFFAOYSA-N 412.490 2.083 0 40 HEAB CCn1ccc(C(=O)N2CC[C@@H](c3c(C(=O)NCCO)sc4ccccc34)C2)n1 72352211 ZPWJRNXTGNZUDU-CQSZACIVSA-N 412.515 2.470 0 40 HEAB Cc1nc2c(c(Nc3cnccn3)n1)CCN(C(=O)Cn1cnc3ccccc31)C2 72380773 NPSNRSHBHVYHFJ-UHFFFAOYSA-N 400.446 2.253 0 40 HEAB O=C(NC1CCN(S(=O)(=O)C(F)(F)F)CC1)c1ccn(-c2ccccc2F)n1 79071654 ULRNRURFZCKTSF-UHFFFAOYSA-N 420.388 2.055 0 40 HEAB CN(C)c1nc2cc(NC(=O)CNC(=O)c3c[nH]c4ccccc4c3=O)ccc2o1 83855437 XAHWRWLDOYQPLH-UHFFFAOYSA-N 405.414 2.104 0 40 HEAB CC(C)C[C@@H](C(=O)Nc1ccc2c(c1)C(=O)NCC2)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 95398131 GVIFTDLHOREZMI-SCTDSRPQSA-N 409.486 2.277 0 40 HEAB C[C@@H](C(=O)NCc1ccccc1Cl)N1CCN(CC(=O)N2CCCCCC2)CC1 95401224 SSURMWYQXUTIDI-SFHVURJKSA-N 420.985 2.365 0 40 HEAB O=C(NCC(F)(F)F)c1ccc(NC(=O)N2CC[C@@H](CN3CCOCC3)C2)cc1 95946251 FHXWJKGZNACMSB-AWEZNQCLSA-N 414.428 2.165 0 40 HEAB C[C@@H](CC(=O)Nc1cccc(C(F)(F)F)c1)NC[C@@H](Cc1cnn(C)c1)C(N)=O 97139552 QITJCDXIIJWWHG-GXTWGEPZSA-N 411.428 2.090 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=S)N[C@H]3C[C@H]4CC[C@H]3C4)CC2)cc1 102347807 YOGOWRXUTAJWOP-IEZWGBDMSA-N 421.588 2.259 0 40 HEAB CCOC(=O)c1ccc(N2C(=O)C[C@H](Nc3ccc(C(=O)N(C)C)cc3)C2=O)cc1 103279537 DTRKCJYZEPPYQB-SFHVURJKSA-N 409.442 2.309 0 40 HEAB COc1ccccc1[C@H](C)NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 225504221 OUTKSHHKMCMZBR-INIZCTEOSA-N 418.515 2.348 0 40 HEAB O=C1CN(Cc2ccc(F)cc2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 230069334 TWGUTCGVVPIZHT-QZTJIDSGSA-N 408.882 2.494 0 40 HEAB O=C1N[C@]2(C[C@H]3CC[C@H]2C[C@H]3C(=O)NCCCN2CCCC2=O)Oc2ccccc21 248012271 WDDPADDNJMONEF-CLMWXKPWSA-N 411.502 2.070 0 40 HEAB O=C(NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N2CCOCC2)CC1)c1ccccn1 257331477 XTAUQKMXQHFUER-CQOQZXRMSA-N 409.530 2.385 0 40 HEAB CS(=O)(=O)N(CC(=O)NC[C@H]1COc2ccccc2O1)c1ccc(Cl)cc1 260903480 PBXFWBJXCKPELE-HNNXBMFYSA-N 410.879 2.062 0 40 HEAB CN(C)C(=O)N1CCC(CNC(=O)C(=O)Nc2ccc(C(F)(F)F)cc2)CC1 390831364 RLCBSQRWPCMOKL-UHFFFAOYSA-N 400.401 2.154 0 40 HEAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)NCCCO 408627275 YYTTUEYDAJHRCE-UHFFFAOYSA-N 418.515 2.014 0 40 HEAB CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(O)(Cc3ccncc3)CC2)cc1 536608323 QNKZUVGNBIKHAN-UHFFFAOYSA-N 416.543 2.402 0 40 HEAB Cn1ccc2cc(C(=O)N3C[C@H]4OC[C@H](CNC(=O)c5cccnc5)[C@H]4C3)ccc21 575403417 IBTJMEZDWFSYDY-QKNQBKEWSA-N 404.470 2.090 0 40 HEAB Fc1cc(C(F)(F)F)cnc1N1CCN(c2ccnc(N3CCOCC3)n2)CC1 1889116297 UENUAMPOJVJJCF-UHFFFAOYSA-N 412.391 2.193 0 40 HEAB CO[C@H]1CN(Cc2ccnn2C(C)C)CCCCc2ccccc2OC[C@@H](O)[C@H]1O 2037971338 PVEULRRTZOFZAD-AKIFATBCSA-N 417.550 2.418 0 40 HEAB CCOC(=O)c1c(NC(=O)CSc2nc(N)cc(N)n2)sc(C(C)=O)c1C 3339419 QGVBPNPAAJMAAQ-UHFFFAOYSA-N 409.493 2.121 0 40 HEAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1 3347571 JBZAFVRGBMGZNO-UHFFFAOYSA-N 410.517 2.048 0 40 HEAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)C2CCC2)c(=O)[nH]c1=O 3565745 QGQTWHOQSJHUEF-UHFFFAOYSA-N 400.479 2.261 0 40 HEAB Cc1cc2cc(CN(CCCO)C(=S)NCCCN(C)C)c(=O)[nH]c2cc1C 4132981 UDXNMJHHMDRPNM-UHFFFAOYSA-N 404.580 2.156 0 40 HEAB CCCCn1c(SCC(=O)c2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C 4212691 SBVXIBLSACWIMK-UHFFFAOYSA-N 404.467 2.348 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2n[nH]c(=O)c3ccccc23)c1C 5183971 KGVRINQWRHAYML-GFCCVEGCSA-N 411.414 2.473 0 40 HEAB Nn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1cccc(F)c1 5505705 DSBLFLMLXVAPTH-KRWDZBQOSA-N 413.478 2.490 0 40 HEAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 7473406 IFVZXWHEWXLZCS-WJONJSRFSA-N 415.490 2.176 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)NC3CCCCC3)CC2)c1 8394471 FOTWSAUNGIYCHO-UHFFFAOYSA-N 411.524 2.052 0 40 HEAB CCOc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cccc(OC)c4)[C@H]3C2=O)cc1 9835957 IWGMNONXXUIIGH-RTBURBONSA-N 423.429 2.026 0 40 HEAB O=C(CCc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 10708413 WUARCXLHUVBDDP-UHFFFAOYSA-N 416.499 2.022 0 40 HEAB Cc1cc(COC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)no1 11053511 ROJWZZNJAUKXII-UHFFFAOYSA-N 410.356 2.399 0 40 HEAB COCCn1c2ccccc2n2c(=O)n(CC(=O)N3CCC[C@@H]4CCCC[C@@H]43)nc12 12117710 CJHBSFZVAWAHGR-IRXDYDNUSA-N 411.506 2.278 0 40 HEAB Cn1c(=O)oc2cc(S(=O)(=O)NC[C@H](c3ccc(F)cc3)N3CCCC3)ccc21 12239292 HXVZWWYHRHHWCS-GOSISDBHSA-N 419.478 2.386 0 40 HEAB CC(C)(C)C(=O)COC(=O)c1ccccc1NC(=O)C1CCN(S(C)(=O)=O)CC1 12993817 HKDDWDOPUUPUMT-UHFFFAOYSA-N 424.519 2.069 0 40 HEAB COc1ccc(C(=O)N[C@@H](C(=O)OCc2nc3ccsc3c(=O)[nH]2)C(C)C)cc1 13011578 LGSNLDGFYFYPGR-MRXNPFEDSA-N 415.471 2.491 0 40 HEAB NC(=O)c1ccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccccc2)cc1 14123088 HRNVDNOVLDPAIX-UHFFFAOYSA-N 413.455 2.208 0 40 HEAB C[C@@H](OC(=O)c1cc(Cl)c2c(c1)OCCO2)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 18520061 JFCHFEVQLLZSFJ-SECBINFHSA-N 417.805 2.465 0 40 HEAB CCCc1nccc(-c2c[nH]nc2C2CCN(C(=O)[C@H](C)N3CCOCC3)CC2)n1 19525802 KWGSYXJDHOKWJR-INIZCTEOSA-N 412.538 2.246 0 40 HEAB CN(C)c1cc(CNC(=O)COc2ccc3c(c2)OCCO3)nc(-c2cccnc2)n1 19584505 UHYNIEXBTYBLNP-UHFFFAOYSA-N 421.457 2.071 0 40 HEAB CC(C)C(=O)N1CCC[C@H](N2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)C1 19699396 KAXBTIDAWMZAIO-IBGZPJMESA-N 412.534 2.220 0 40 HEAB O=C1NC2(CCN(CCc3ccccc3)CC2)C(=O)N1[C@@H]1CCCN(CC2CC2)C1 19699628 NUVABSWTDQJJRP-OAQYLSRUSA-N 410.562 2.490 0 40 HEAB Cn1nccc1CN1CCO[C@H](c2cc(C(=O)N3CCOCC3)c3ccccc3n2)C1 19759085 PFUMTIKVIZUXNS-QFIPXVFZSA-N 421.501 2.014 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)NC[C@@H](c1ccc(F)cc1)N1CCN(C)CC1 22579303 AARUJRSMYJBZAV-IBGZPJMESA-N 421.538 2.410 0 40 HEAB CC(=O)NCCCc1ccc(C(=O)COC(=O)CCn2c(=O)oc3ccccc32)cc1 25684279 JLHVVSYNIGQPIH-UHFFFAOYSA-N 424.453 2.479 0 40 HEAB CCn1c(N2CCN(C(=O)c3ccccc3)CC2)nc2cc3c(cc2c1=O)OCCO3 28555671 SHMJVDRYKPQXBN-UHFFFAOYSA-N 420.469 2.150 0 40 HEAB CN(C)S(=O)(=O)c1cc(C(=O)NCc2ccc3c(c2)OCCO3)ccc1Cl 36733200 KEHFJPACUOZCCR-UHFFFAOYSA-N 410.879 2.292 0 40 HEAB O=C([C@H]1COc2ccccc2O1)N1CCN(C(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)CC1 38946929 DGDUZMKRPZIHKB-DBXWQHBBSA-N 410.445 2.440 0 40 HEAB CCn1c(CCC(=O)Nc2c(C)n[nH]c2C)nc2cc(S(=O)(=O)N(C)C)ccc21 40119481 CWKIRYUFDFVXPY-UHFFFAOYSA-N 418.523 2.218 0 40 HEAB CC(C)(C)NC(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O 49006650 XAJSEYXKLQTJBB-UHFFFAOYSA-N 410.409 2.267 0 40 HEAB CC[C@H](C)[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)c1nc2ccccc2[nH]1 55441656 TUDHGCVBGKEECU-DJJJIMSYSA-N 405.458 2.470 0 40 HEAB CCOc1ccc(N2C(=O)CN(Cc3ccc(F)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 57738439 VAPXIRMJNMUIGK-VQTJNVASSA-N 418.490 2.239 0 40 HEAB Cn1cc(C(=O)NCC2CCN(C(=O)c3ccccc3Br)CC2)cn1 60347780 TYXHSVWMJJSMTR-UHFFFAOYSA-N 405.296 2.465 0 40 HEAB CC(C)[C@H](NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)c1nnc2ccccn12 65562786 CAYZDMAUWVJVHO-SFHVURJKSA-N 413.503 2.179 0 40 HEAB COC(=O)c1ccccc1NC(=O)CN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 67206065 WVFQYTFEPGZPAM-UHFFFAOYSA-N 420.469 2.351 0 40 HEAB CC(C)n1nc(CC(=O)N[C@H](C)Cn2nnc3ccccc32)c2ccccc2c1=O 72324202 JOTIWPGCRNFXBS-OAHLLOKOSA-N 404.474 2.470 0 40 HEAB Cc1noc(C2CCN(CC(=O)c3cc(C)n([C@@H]4CCS(=O)(=O)C4)c3C)CC2)n1 78748149 VQIXKMCPCYLYCJ-QGZVFWFLSA-N 420.535 2.218 0 40 HEAB CCn1cc(C(=O)NCCc2csc(-n3cccn3)n2)c(=O)c2ccc(C)nc21 90703531 TWWGQFAZMLTADM-UHFFFAOYSA-N 408.487 2.340 0 40 HEAB COc1ccccc1-c1cc(C(=O)Nc2cc(C)nn2[C@H]2CCS(=O)(=O)C2)n[nH]1 95476533 POGGAOOEDBDUCT-ZDUSSCGKSA-N 415.475 2.202 0 40 HEAB Cc1cc(CNC(=O)[C@@H]2CCC[C@@H](NC(=O)c3ccccc3)CN(C)C(=O)C2)no1 96113327 YZRNGQSOYFACMW-QZTJIDSGSA-N 412.490 2.046 0 40 HEAB biogenic,in-vitro O=C(NCc1cccnc1)C1=NO[C@]2(CCCN(C(=O)CCc3ccccc3)C2)C1 96225095 PCFHCVDEXSTHNX-HSZRJFAPSA-N 406.486 2.468 0 40 HEAB O=C(CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1)NCc1cccc(Cl)c1 96319186 OXXQJYVPOOVZBX-UHFFFAOYSA-N 418.900 2.352 0 40 HEAB COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H]1C(=O)[C@]3(C)O[C@@H]3C(=O)[C@H]12 100305267 TZDGPAORZKZPBB-NEWUKXKBSA-N 402.057 2.189 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)Nc1cnn(C[C@H]2COc3ccccc3O2)c1 206841332 BDYKMACIGFUBME-HNNXBMFYSA-N 406.398 2.270 0 40 HEAB O=C(c1cc(=O)[nH]c2ccccc12)N1CCC[C@H](Cc2nc(-c3cnccn3)no2)C1 220867964 XFEUCOBMTYPZNE-CQSZACIVSA-N 416.441 2.463 0 40 HEAB CC[C@H](C(=O)NCCOc1ccc(OC)cc1)N(c1ccccc1)S(C)(=O)=O 224298657 DFWBJAUZKTYYQU-LJQANCHMSA-N 406.504 2.435 0 40 HEAB CC(C)(C)NC(=O)N1CCC(CNC(=O)CCc2ccc(S(C)(=O)=O)cc2)CC1 225619384 QAJMBZOOCHYSOH-UHFFFAOYSA-N 423.579 2.359 0 40 HEAB CC(=O)c1ccc(CCNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)s1 225674167 LPAQQBWPWOSPPP-UHFFFAOYSA-N 404.513 2.307 0 40 HEAB O=C(COc1ccc2c(c1)CCCC2)N1CCN(S(=O)(=O)c2ccccc2)CC1 225793044 XOSTZXRARWPHSK-UHFFFAOYSA-N 414.527 2.477 0 40 HEAB C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)N[C@@H]1CCCC[C@@H]2N3C(=O)Cn1ccc(O)nc1=O 257260257 LCAPKAHPEHINJH-BORCDFBASA-N 422.529 2.082 0 40 HEAB CCS(=O)(=O)N1CC(F)(F)C[C@@]2(CCCN(Cc3cccc(OC)c3)C2=O)C1 306137698 RDGUJRNUMUMPDM-SFHVURJKSA-N 416.490 2.495 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(OC)c(OC)c2)cc1 408612910 ZNDDGCCYFDTDHF-ZDUSSCGKSA-N 408.476 2.408 0 40 HEAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N(C)Cc1ccccc1 408624658 RBMKXSLIODNION-UHFFFAOYSA-N 418.515 2.053 0 40 HEAB O=C1CCCN1CCCOc1ccc(CNC[C@@]2(O)CCN(c3ccccn3)C2)cc1 585270544 MJTNYSOTMQLESG-DEOSSOPVSA-N 424.545 2.204 0 40 HEAB CC[C@H]1Oc2ccc(S(=O)(=O)NC(=O)c3cccc(COC)c3)cc2NC1=O 585281638 NPOGOGRFHCCOAF-MRXNPFEDSA-N 404.444 2.061 0 40 HEAB CCCS(=O)(=O)Nc1cccc(C(=O)N[C@@H]2CCN(C(=O)C3CCCC3)C2)c1 675572793 DRYRIOSAADCSRH-GOSISDBHSA-N 407.536 2.359 0 40 HEAB CCOc1ccc(-c2nnc(CN(C)S(=O)(=O)c3cccnc3)o2)cc1OC 1117202360 ILEFXVMHRPGUQX-UHFFFAOYSA-N 404.448 2.360 0 40 HEAB COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3CCCCN3C2=O)CC1 2183633 NMXMKHRTIDKBIR-LJQANCHMSA-N 400.523 2.414 0 40 HEAB O=C(Nc1cnn(COCC(F)(F)F)c1)c1cc2ncc(Br)cn2n1 2809726 LKWCQLNWAXHVOZ-UHFFFAOYSA-N 419.161 2.477 0 40 HEAB Cc1cccc(N2C(=O)c3cccc4c(NC(CO)(CO)CO)ccc(c34)C2=O)c1 3045184 GQZWBOIYZPWRTC-UHFFFAOYSA-N 406.438 2.076 0 40 HEAB Nn1c(SCC(=O)Nc2ccccc2)nnc(Cc2ccc(Cl)cc2)c1=O 4854833 NXMQCNGTLPLILA-UHFFFAOYSA-N 401.879 2.327 0 40 HEAB CCOC(=O)C1CCN(C(=S)Nc2cc(S(=O)(=O)N(C)C)ccc2C)CC1 4869005 ZHVXMGOADJKPRS-UHFFFAOYSA-N 413.565 2.217 0 40 HEAB Cc1ccc2nc(COC(=O)/C(=C/c3ccccc3)n3nnnc3C)cc(=O)n2c1 5197191 QURKNYVSQZTRLN-ZDLGFXPLSA-N 402.414 2.039 0 40 HEAB Cc1cc(OCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)c2c(C)cc(=O)oc2c1 6759025 JVZPLBVABRSOAE-MRXNPFEDSA-N 421.515 2.460 0 40 HEAB COc1ccc(CCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1 6760279 AGIIPKCGNSHUFN-NRFANRHFSA-N 410.470 2.139 0 40 HEAB COc1ccc(NC(=O)c2nnn(CC(=O)Nc3cc(C)ccc3C)c2N)c(OC)c1 9226865 KQFZYKKLHUVVDB-UHFFFAOYSA-N 424.461 2.385 0 40 HEAB CC(=O)Nc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1 9416516 PMWUJOANHNQLAG-UHFFFAOYSA-N 420.404 2.318 0 40 HEAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NC3(C(=O)O)CCCCC3)c2)C[C@@H](C)O1 9498377 WUCKLLVLJFQFAW-HUUCEWRRSA-N 424.519 2.002 0 40 HEAB CCOCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1 10146558 XCSHHWSIMUTDDT-FQEVSTJZSA-N 404.532 2.427 0 40 HEAB O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NCc1ccc(NC(=O)c2ccco2)cc1 11145695 KGXQDVXDKDSPRH-IAGOWNOFSA-N 407.426 2.099 0 40 HEAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1nc2cc3c(cc2s1)OCCO3 11751787 QMCDCILATDWXFP-VXGBXAGGSA-N 413.455 2.347 0 40 HEAB C[C@H](NC(=O)CN1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2)c1cccs1 12085600 VCQNSONCIWRKBL-LHSJRXKWSA-N 412.515 2.490 0 40 HEAB O=C(NCCc1ccccn1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 12522850 VPOMCODMOYHBND-UHFFFAOYSA-N 419.411 2.113 0 40 HEAB O=S(=O)(NCc1ccc(N2CCOCC2)nc1)c1cccc(Br)c1 12944410 YSNAIGLCTCJPNB-UHFFFAOYSA-N 412.309 2.159 0 40 HEAB CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 14938328 VMEDHPIRXSJAKJ-UHFFFAOYSA-N 403.913 2.407 0 40 HEAB COC(=O)C1CCN(C(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)CC1 16229570 AIANKYLYMSSMJV-UHFFFAOYSA-N 403.504 2.139 0 40 HEAB Cc1ccc(C2(CNC(=O)C[C@H]3C(=O)NCCN3C3CCCC3)CCOCC2)cc1 19208655 IONCGSMCOMBKEW-NRFANRHFSA-N 413.562 2.293 0 40 HEAB Cc1ccccc1CN1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(S(C)(=O)=O)CC2 19237213 CCMRLEBXTRGSJB-LJQANCHMSA-N 416.547 2.123 0 40 HEAB CC1CCN(c2nc(=O)cc([C@@H](C)NCc3ccc4c(c3)n(C)c(=O)n4C)[nH]2)CC1 19497029 YMJYYZHFVKNYNF-OAHLLOKOSA-N 410.522 2.047 0 40 HEAB CCc1nc(C)cc(N2CCN(C(=O)[C@@H](C)N3C(=O)[C@H](C)Oc4ccccc43)CC2)n1 19523123 KQAAZZYVRODMKC-SJORKVTESA-N 423.517 2.199 0 40 HEAB CNC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CN(Cc2cnn(C)c2C)CCO1 19553741 PGXJOUGZZFEXQB-XMMPIXPASA-N 419.529 2.350 0 40 HEAB Cc1ncc(C(=O)N2CCOCC2)c([C@H]2CCCN2C(=O)c2ccnn2C(C)C)n1 19766752 QIDWECCPCQCDMW-QGZVFWFLSA-N 412.494 2.012 0 40 HEAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(C)CC1 19941358 GMXMGNWSKQRONU-LJQANCHMSA-N 409.538 2.305 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)NC[C@@H](CC(C)C)N3CCOCC3)CC2)cc1 26304314 AZNJPRKYLRUBKW-JOCHJYFZSA-N 416.566 2.468 0 40 HEAB C[C@@H](OC(=O)[C@H]1COc2ccccc2C1)C(=O)c1ccc(NS(C)(=O)=O)cc1 32823869 OJXIYBZDUDCFAO-CZUORRHYSA-N 403.456 2.424 0 40 HEAB CCCNC(=O)[C@@H]1CN(C(=O)CCNC(=O)Cc2ccccc2)c2ccccc2O1 32879865 MUECRQRPOOOXAH-FQEVSTJZSA-N 409.486 2.056 0 40 HEAB C[C@@H](OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2)C(=O)N1CCNC1=O 32883816 KKIGBOIIFDLPEZ-CYBMUJFWSA-N 414.437 2.377 0 40 HEAB Cc1ccc(N2C[C@H](C(=O)NCc3cccc(NS(C)(=O)=O)c3)CC2=O)cc1F 32903198 RECYESBJRTWUMN-OAHLLOKOSA-N 419.478 2.175 0 40 HEAB O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1cc(F)ccc1F 56997943 NTLVPBIVBLRTON-UHFFFAOYSA-N 422.863 2.495 0 40 HEAB COC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@H]1c1ccccc1 57414276 QIYAAPVJXXHCJI-NRFANRHFSA-N 424.476 2.429 0 40 HEAB CNS(=O)(=O)c1ccc(C(=O)N[C@H](c2nc(-c3ccccc3)no2)C(C)C)o1 58087603 GZYUQNDLQFOBAV-HNNXBMFYSA-N 404.448 2.365 0 40 HEAB O=C1CN(Cc2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 63366581 TWGUTCGVVPIZHT-ROUUACIJSA-N 408.882 2.494 0 40 HEAB COc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)c2C)cc1 67322474 YLSLSHWFBYDOQK-UHFFFAOYSA-N 423.429 2.257 0 40 HEAB COc1ccc([C@@H](CNC(=O)c2cc(F)ccc2O)N2CCOCC2)cc1OC 72311843 FBJADZBGVODKKC-QGZVFWFLSA-N 404.438 2.352 0 40 HEAB O=C([C@@H]1CCCO1)N1CCN(CCC(=O)N2CCC[C@H]2Cc2cccc(F)c2)CC1 89775040 OBEAFSWUUZUGKS-SFTDATJTSA-N 417.525 2.073 0 40 HEAB O=C1[C@@H]2C[C@@H](CN2C(=O)c2cncnc2)Oc2ccccc2N1Cc1cccnc1 96111663 DRSALGKMMGPYSJ-HKUYNNGSSA-N 401.426 2.081 0 40 HEAB biogenic,in-vitro C[C@@H]1C[C@@H]1C(=O)N1CCC2(CC1)C(=O)N(c1cnn(C)c1)CCN2Cc1ccccc1 96230354 HNFAXQMBNFBNQK-NQIIRXRSSA-N 421.545 2.286 0 40 HEAB CCN1CC[C@@]2(CN(C(=O)N(C)C)CC23CCN(C(=O)c2ccccc2)CC3)C1=O 96262693 UHBVEPKBXSNSAO-HSZRJFAPSA-N 412.534 2.145 0 40 HEAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCCO)c1 98074935 OQXPNAAHLXDYOP-UHFFFAOYSA-N 400.859 2.416 0 40 HEAB COc1ccc(CNC(=O)[C@@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)cc1 220332234 FRNFDVUGJALLGQ-OAHLLOKOSA-N 406.504 2.483 0 40 HEAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1nnc(SC)s1 222644714 KLFFHTFGIPWORE-LBPRGKRZSA-N 416.550 2.452 0 40 HEAB CCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(OC)c(C(=O)NC)c2)c1 223783603 JSYFSDDUJMVLTO-UHFFFAOYSA-N 406.460 2.341 0 40 HEAB CN(c1ccc(OCC(=O)NCCOc2ccc(Cl)cc2)cc1)S(C)(=O)=O 225111746 DWMDZERRTGELHH-UHFFFAOYSA-N 412.895 2.310 0 40 HEAB Cn1nc(C(=O)N2CCC(n3c(=O)[nH]c4ccc(F)cc4c3=O)CC2)c2ccccc21 225762570 SMTLXOIGNITNJE-UHFFFAOYSA-N 421.432 2.193 0 40 HEAB CC(C)(C)CC(=O)N1CCN2[C@@H](C1)CN(C(=O)c1ccc(Cl)cc1)C[C@@]2(C)CO 514288773 DVTIDYXRHYACGU-AVRDEDQJSA-N 421.969 2.496 0 40 HEAB biogenic,in-vitro COc1cc2c(cc1OC)[C@H](NC(=O)CCn1c(O)nc3ccccc3c1=O)CC2 524733794 POHIMRMZKZFWET-QGZVFWFLSA-N 409.442 2.313 0 40 HEAB O=C(c1cnn(-c2ccccc2)n1)N1CCC[C@H](n2cnc3ccccc3c2=O)C1 575617235 MXHUXFMBAHROHU-KRWDZBQOSA-N 400.442 2.455 0 40 HEAB O=C1COc2c(cccc2NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)N1 578181806 IAWHTWITFBGPJS-UHFFFAOYSA-N 401.444 2.054 0 40 HEAB Cn1cnc2c(N3CCN(c4cc(C(F)(F)F)nc(C5CC5)n4)CC3)ncnc21 1888879996 BJHYEDXYXHHBKJ-UHFFFAOYSA-N 404.400 2.376 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)N(CC(=O)NC2CC2)Cc2ccc(F)cc2)cc1 3445587 YXCDNLRFOCVWAU-UHFFFAOYSA-N 404.463 2.498 0 40 HEAB O=c1[nH]c2cc3c(cc2cc1CN(CCO)C(=S)NC1CCCCC1)OCO3 4160435 LSWYIWZKVQORCY-UHFFFAOYSA-N 403.504 2.258 0 40 HEAB COCC(=O)N(CC(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2)C1CCCC1 4881691 SBPHKFXVKJICBH-GFCCVEGCSA-N 407.536 2.328 0 40 HEAB CCN(CC)CCCn1c2c(c(SCC(=O)Nc3cc(C)on3)nc1=O)CCC2 5254334 WNRIBZZULNUJJH-UHFFFAOYSA-N 419.551 2.491 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 5383222 LRJOMUJRLNCICJ-WUYUHMRZSA-N 402.487 2.128 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccccn3)CC2)c(C)c1 5622267 PLPHOKREJMXAJH-UHFFFAOYSA-N 405.545 2.324 0 40 HEAB CCCNC(=O)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 7227551 LQFIDXBNWFYQFK-OAHLLOKOSA-N 403.504 2.440 0 40 HEAB Cc1cc(C)c(C(=O)OCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)c(C)c1 7975376 UJQYPTHPCFADRJ-JOCHJYFZSA-N 409.442 2.267 0 40 HEAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)NCc1nc3ccccc3n1C)C2=O 8135961 YSVPLWLLVXQVMH-PEBXRYMYSA-N 411.506 2.326 0 40 HEAB O=C(CSc1nc2cc(Cl)cnc2[nH]1)N1CCN(C(=O)c2ccco2)CC1 8746359 FYROGNQXYIJZBM-UHFFFAOYSA-N 405.867 2.281 0 40 HEAB O=c1c2cnc(N3CCN(c4ccccc4)CC3)nc2ccn1CCc1c[nH]cn1 9262586 ZUXAHBVLZHSKCM-UHFFFAOYSA-N 401.474 2.084 0 40 HEAB O=C(CC[C@@H]1N=C(O)N(CCc2c[nH]c3ccc(F)cc23)C1=O)NCc1ccncc1 9422343 OAGSRJRYAODNJF-IBGZPJMESA-N 423.448 2.466 0 40 HEAB CCOC(=O)c1ccc(N2C(=O)C=C(NCCc3ccc(OC)c(OC)c3)C2=O)cc1 9850043 OSRZBRPKZJTZDD-UHFFFAOYSA-N 424.453 2.470 0 40 HEAB COc1cc(CC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)ccc1C 10494230 BYNXSHJFHUZALL-UHFFFAOYSA-N 424.469 2.357 0 40 HEAB Cc1csc(NC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)n1 10555541 ZIICZANRIRXHLN-UHFFFAOYSA-N 407.521 2.160 0 40 HEAB CC(C)NC(=O)NC(=O)CSc1nnc(N2CCC[C@@H](C)C2)n1Cc1ccco1 12162923 CZVMLZNVKRTTEZ-CQSZACIVSA-N 420.539 2.482 0 40 HEAB CCOc1cc2c(cc1N[C@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1)O[C@@H](C)C2 12562229 VYKSEJDDBIQGSV-QWHCGFSZSA-N 419.503 2.495 0 40 HEAB NC(=O)COc1ccccc1C(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 12757275 RUUUTLKMEIEQLL-UHFFFAOYSA-N 424.453 2.057 0 40 HEAB COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1 15762722 ZLKHPVUWOPSJJC-CQSZACIVSA-N 402.472 2.414 0 40 HEAB Cc1ccc(NC(=O)CN(C)C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 15916861 IYLNETSEIMKRGQ-MRXNPFEDSA-N 423.469 2.216 0 40 HEAB CC(C)[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16022104 DGFGEQTWBFZXIJ-AZXNSQLWSA-N 421.472 2.445 0 40 HEAB O=C(Cn1nc(Br)nc1Br)Nc1cccc2nsnc12 17193873 SPHGIWHXZNEFQE-UHFFFAOYSA-N 418.074 2.447 0 40 HEAB Cc1nc(C(N)=O)c2c(n1)n(-c1ccc(F)cc1)c(=O)n2CC(=O)c1ccc(F)cc1 19240612 NLGUVDRLKHUCJR-UHFFFAOYSA-N 423.379 2.151 0 40 HEAB O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCN1CCOCC1 19342466 LMVPBWNAAHMCDP-UHFFFAOYSA-N 416.425 2.296 0 40 HEAB COc1ccc([C@H](CC(=O)N2CCOCC2)N(C)S(=O)(=O)c2ccccc2)cc1 19936147 ZJYDQRDCJJPFNX-FQEVSTJZSA-N 418.515 2.306 0 40 HEAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N(C)C)cc2)cc1OC 20021440 AQYDMAATSQUEPQ-AWEZNQCLSA-N 422.503 2.210 0 40 HEAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@@H]1c1ccc(F)cc1 20674719 MXCAJKXVLWKSTG-WOJBJXKFSA-N 424.476 2.354 0 40 HEAB Cc1ccc([C@@H](C)NC(=O)CN2CCN(CC(=O)N3CCCCC3)CC2)cc1C 22930378 TVTDKTZUOLHLDM-HXUWFJFHSA-N 400.567 2.111 0 40 HEAB COc1cccc([C@H](CNC(=O)c2cccc(S(=O)(=O)NC(C)C)c2)N(C)C)c1 23548694 FGQBGQOIHFZWDK-FQEVSTJZSA-N 419.547 2.415 0 40 HEAB CCCCn1nnnc1CSc1nnc(N2CCOCC2)n1-c1ccccc1C 24991657 WJKHDAKSWFJYOQ-UHFFFAOYSA-N 414.539 2.491 0 40 HEAB O=C(CCc1c[nH]c2ccccc12)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1 29225150 MDJGVJXULYLWKX-UHFFFAOYSA-N 415.497 2.453 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC(N)=O)cc3)CC2)cc1 32045924 YZVKWAJAWNPIDM-UHFFFAOYSA-N 415.515 2.062 0 40 HEAB C[C@@H]1C[C@H](OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C(=O)O1 32736158 CLSUNONXPIIRTD-ACJLOTCBSA-N 401.440 2.299 0 40 HEAB CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N(CCC(N)=O)c2ccccc2)c1 32843476 MNPGTTSVTRZJFY-UHFFFAOYSA-N 403.504 2.238 0 40 HEAB CCc1ccc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)cc1 35598101 ONZKATMAOHVOET-UHFFFAOYSA-N 412.519 2.044 0 40 HEAB CCN1C(=O)/C(=C/c2cn(CC(=O)NC[C@H]3CCCO3)c3ccccc23)NC1=S 39556348 YKIDINQRPQZVSG-DISPHTKASA-N 412.515 2.014 0 40 HEAB CCOc1ccc([C@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 44933904 XPTWDRBNNQOSGU-IFXJQAMLSA-N 404.488 2.490 0 40 HEAB CCn1c(=O)n(CC(=O)NC2CCN(C(=O)c3ccccc3F)CC2)c2ccccc21 48263937 SOFMAAGIIRSRHB-UHFFFAOYSA-N 424.476 2.383 0 40 HEAB CC1CCN(c2ccc(=O)n(CC(=O)NC3CCN(Cc4ccccc4)CC3)n2)CC1 49545574 ARYQNPCJXQTGGF-UHFFFAOYSA-N 423.561 2.260 0 40 HEAB COc1ccc(N2C(=O)CN(CCC3=CCCCC3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 56998036 XKWOZOPHYUANGR-PMACEKPBSA-N 404.532 2.400 0 40 HEAB CCCn1c(N)c(C(=O)CN[C@H](c2ccccc2)c2ccc(OC)cc2)c(=O)[nH]c1=O 58157219 XGVAWZCDKOJSRT-HXUWFJFHSA-N 422.485 2.099 0 40 HEAB CCCn1ncc(C(=O)N2CCC[C@@H]([C@@H]3Nc4ccccc4S(=O)(=O)N3)C2)c1C 72342542 IEZDYDGWOUDKIA-DNVCBOLYSA-N 417.535 2.184 0 40 HEAB O=C1N[C@H](CC(=O)N2CCC[C@@H](c3n[nH]cc3C(=O)N3CCCC3)C2)c2ccccc21 72344748 OIZSZVVWJJMEGI-DNVCBOLYSA-N 421.501 2.227 0 40 HEAB COc1cc(S(=O)(=O)N(CCCO)Cc2ccncc2)ccc1Br 95461667 NHMYNCZOEBAGLS-UHFFFAOYSA-N 415.309 2.426 0 40 HEAB COC[C@@H](CN(C)C1=NS(=O)(=O)c2ccccc21)OC(=O)c1cccc(C)c1 95481852 CPUUFRGHHOOZAB-MRXNPFEDSA-N 402.472 2.248 0 40 HEAB Cc1sc(S(N)(=O)=O)cc1NC(=O)NCCc1csc(N2CCCC2)n1 95945718 UWXJLERXAWLIKX-UHFFFAOYSA-N 415.566 2.125 0 40 HEAB CN1CCN(C[C@@H]2CO[C@@]3(CCCN(C(=O)c4cccc5cccnc45)C3)C2)CC1 96075628 UWNXBPIFUKVYHA-DVECYGJZSA-N 408.546 2.494 0 40 HEAB COc1cc(CNC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccc1OC(F)F 103143395 VBDLLVIAAJQCGF-KBPBESRZSA-N 410.417 2.478 0 40 HEAB Cn1cc([C@H](C(=O)O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2ccc(C(=O)O)cc21 217544396 SZRRBJHRSLLJNV-VWVPQACVSA-N 421.453 2.283 0 40 HEAB CCNc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1C(=O)O 217706841 HJJUPDKREYMRLL-UHFFFAOYSA-N 408.476 2.355 0 40 HEAB Cc1cccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 224484063 KTBHSSYCTUDRJZ-LJQANCHMSA-N 404.488 2.026 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@@H](OC)c2ccc(Cl)s2)cc1C(N)=O 225707611 BGOBWELATGPYEX-GFCCVEGCSA-N 404.897 2.175 0 40 HEAB Cc1nn(C)c(C)c1CN1CCO[C@](COc2cccc(Cl)c2)(CC(N)=O)C1 257303695 SIHZRFVGJLWMDV-HXUWFJFHSA-N 406.914 2.216 0 40 HEAB Cc1cccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408668853 VSOIDOCHWLCXKQ-TYIJSKFUSA-N 410.470 2.308 0 40 HEAB COC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C 408674759 CFBCXZBJLPKAEV-AWEZNQCLSA-N 410.467 2.465 0 40 HEAB CCN1CCC[C@@H]1CNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccccc1C 408709035 OHZBLNQBXRBQOL-LJQANCHMSA-N 422.529 2.464 0 40 HEAB CN(C)CCCN(C(=O)CN1CCC(=O)NC1=O)C(c1ccccc1)c1ccccc1 525653939 IRMQMBNJUDUWQP-UHFFFAOYSA-N 422.529 2.498 0 40 HEAB CC(C)n1cnc(S(=O)(=O)N2CCC[C@H](n3cnc4ccccc4c3=O)C2)c1 575616340 IWUVJKGMNXMJBK-HNNXBMFYSA-N 401.492 2.200 0 40 HEAB O=C(Nc1nc(-c2ccccn2)cs1)N[C@@H]1CCN(c2ccc3nncn3n2)C1 575618796 OXPQAHIGVODZQU-GFCCVEGCSA-N 407.463 2.043 0 40 HEAB CCCc1cnc(Nc2ccnc(C3CCN(C(=O)[C@H]4COCCN4)CC3)n2)s1 585262912 DHZABUODDXFCAP-MRXNPFEDSA-N 416.551 2.324 0 40 HEAB Cn1cc(-c2ccc(CCNS(=O)(=O)c3ccc4c(c3)OCCO4)s2)cn1 1889229432 FCYQWCIGJXRYFB-UHFFFAOYSA-N 405.501 2.441 0 40 HEAB COC(=O)[C@H](CC(C)C)NC(=O)CSc1nnc2c3ccccc3n(C)c2n1 4117291 LDAKBOGAUUIQTO-ZDUSSCGKSA-N 401.492 2.313 0 40 HEAB biogenic CC(C)c1nc(SCC(=O)Nc2cccc(F)c2)c2c(=O)n(C)c(=O)n(C)c2n1 4139025 MQIWIKVYNLHSEI-UHFFFAOYSA-N 417.466 2.021 0 40 HEAB CON(C)c1nc(OCCNC(=O)OCc2ccc(Cl)cc2C)nc(N(C)C)n1 4907089 VILFCVVTDZJYDV-UHFFFAOYSA-N 424.889 2.202 0 40 HEAB NC(=O)COC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 6384468 RDBQBAMVZCVTHN-UHFFFAOYSA-N 402.350 2.148 0 40 HEAB CCCN(C(=O)COc1ccccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 6507668 LRPFHJMKFDJTFQ-UHFFFAOYSA-N 422.485 2.298 0 40 HEAB Cc1ccccc1CN(C)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2 6935974 NNMRJNIGQSLNHJ-UHFFFAOYSA-N 404.488 2.045 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(F)cc(F)c1 7141406 AMPWELSVFHIHCN-UHFFFAOYSA-N 412.414 2.247 0 40 HEAB CCOc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)CC)CC3)o2)cc1 7777179 RLAIVZQNCCLFID-UHFFFAOYSA-N 408.480 2.136 0 40 HEAB CCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1 8449014 RHYZAHHGXZYOJC-UHFFFAOYSA-N 400.547 2.006 0 40 HEAB CC(C)[C@@H](NC(=O)COc1cccc(-n2cnnn2)c1)c1ccc2c(c1)OCCO2 8562084 ZUVYZQZJWBMEIV-OAQYLSRUSA-N 409.446 2.326 0 40 HEAB O=C(NC[C@@H](O)c1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 9184381 NBXCRQOYDBKEON-QFBILLFUSA-N 406.479 2.076 0 40 HEAB COc1ccc(OC)c(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=CC=NN2[C@@H]3C(=O)C(C)(C)C)c1 9332430 APZLAPIVUFZDQS-ZSGPHXLJSA-N 411.458 2.033 0 40 HEAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)Sc3nncn3C)s2)c(OC)c1 9404364 MCCIBMGYOMXKTM-SECBINFHSA-N 406.493 2.470 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)NCc2ccccc2Cn2cccn2)cc(C)c1C 10235094 IKPPSDMIUMEJMX-UHFFFAOYSA-N 412.515 2.386 0 40 HEAB CCOc1ccc(N2C(=O)CN(c3ccc(C)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 11903779 URDGEYUCAAFQKK-UXHICEINSA-N 400.500 2.413 0 40 HEAB C[C@H]1CCN(C(=O)Cn2c(=O)c(F)cn([C@H]3CCCO3)c2=O)c2ccccc2S1 12909758 SZRHOMAGQWYFMA-SCLBCKFNSA-N 419.478 2.376 0 40 HEAB Cn1nnc2c(N3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)ncnc21 13532715 DCSXFGJFEOQNGB-UHFFFAOYSA-N 413.485 2.239 0 40 HEAB COc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3ccc(F)c(F)c3)n2)cc1 16954182 LYZJMEDJIIPYPV-UHFFFAOYSA-N 414.368 2.421 0 40 HEAB COc1ccc(CCNC(=O)[C@@H](C)OC(=O)c2cccc(S(C)(=O)=O)c2)cc1 17056217 HYWAQWBPFYPIOY-CQSZACIVSA-N 405.472 2.003 0 40 HEAB Cc1nccn1CC1(O)CCN(C(=O)CCn2c(=O)oc3cc(Cl)ccc32)CC1 19287859 PEOQQPACSFDELE-UHFFFAOYSA-N 418.881 2.197 0 40 HEAB CCCC(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CCN(C(=O)c1cccnc1)C2 19501404 ACMGRIGFNXZEEL-GOSISDBHSA-N 409.490 2.217 0 40 HEAB Cc1sc(NC(=O)[C@@H]2CCCN(CC(N)=O)C2)nc1-c1ccc2c(c1)OCCO2 19663715 FPOCWAPXQLTPBN-CQSZACIVSA-N 416.503 2.026 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1 20245078 SSDLGPCUKBUFHO-UHFFFAOYSA-N 423.466 2.254 0 40 HEAB CCCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(=O)NCCN3CCOCC3)c12 20546356 IPZLHIBJXPSNMG-MRXNPFEDSA-N 402.491 2.270 0 40 HEAB COc1ccccc1CCCNC(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 22373055 PHROVMBGCYVQIR-UHFFFAOYSA-N 412.458 2.488 0 40 HEAB COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(C)cc2)N2CCN(C)CC2)cc1 22579226 DVNDYLIAXASXDZ-OAQYLSRUSA-N 410.518 2.047 0 40 HEAB O=C(Cc1cc(O)nc(SCc2ccccc2)n1)N1CCN(c2ncccn2)CC1 23137967 WSBJTEZDDRXCOY-UHFFFAOYSA-N 422.514 2.156 0 40 HEAB Cc1sc2ncnc(N3CCC(C(=O)NCCCN4CCOCC4)CC3)c2c1C 29695115 SUHXJYQVBUEMGN-UHFFFAOYSA-N 417.579 2.363 0 40 HEAB CC(=O)c1cccc(NC(=O)c2cccc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)c2)c1 32074687 KCNVAKJGCIROHQ-GOSISDBHSA-N 415.471 2.450 0 40 HEAB COc1cccc(NC(=O)c2cccc(NC(=O)N[C@H]3CCS(=O)(=O)C3)c2)c1 32089690 MLUGIISSBFEKTF-INIZCTEOSA-N 403.460 2.256 0 40 HEAB CCOc1cc(Br)c(CC(=O)N[C@H]2CCS(=O)(=O)C2)cc1OCC 32784482 JUMQLRQCOWRSTL-LBPRGKRZSA-N 420.325 2.092 0 40 HEAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCNC(=O)c2ccccc2)CC1 35287173 TXKOKKWYYAMGBH-UHFFFAOYSA-N 422.529 2.206 0 40 HEAB CCN(Cc1cccs1)C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 35416498 CHZLBRDLVTWGCE-UHFFFAOYSA-N 407.561 2.347 0 40 HEAB CCOc1cc2c(cc1[C@H]1CC(=O)Nc3c1c(C)nn3-c1ccc(=O)[nH]n1)O[C@H](C)C2 36360386 LHMYVCVNOGMEMM-IAQYHMDHSA-N 421.457 2.460 0 40 HEAB CNC(=O)CN1CCC(NC(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)CC1 46456940 KNDRPCWLMABGDN-UHFFFAOYSA-N 409.490 2.271 0 40 HEAB C[C@@H]1CCCN(CCCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)C1 47111236 LCQQZUBUUUXDJA-GOSISDBHSA-N 407.580 2.326 0 40 HEAB CN1CCN(C(=O)c2nnc3sc(-c4cccc(Br)c4)nn23)CC1 57354677 CQMJNRIAIQIPSL-UHFFFAOYSA-N 407.297 2.003 0 40 HEAB CC1CCC2(CC1)NC(=O)N(CN1CCCc3c1cccc3S(C)(=O)=O)C2=O 58182340 VXAULKYWAGDNQC-UHFFFAOYSA-N 405.520 2.301 0 40 HEAB O=C(CCc1cccc(Cl)c1)NS(=O)(=O)CCN1C(=O)c2ccccc2C1=O 59368853 PGIDXWJSGACEHD-UHFFFAOYSA-N 420.874 2.015 0 40 HEAB COc1ccccc1CNC(=O)[C@H](C)NC(=O)N1CCN(c2ccc(F)cc2)CC1 61720790 CWQZDZZFIJBRTB-INIZCTEOSA-N 414.481 2.371 0 40 HEAB C[C@H]1CN(Cc2cccc(CNC(=O)Nc3ccc(-n4cnnn4)cc3)c2)CCO1 69972816 KVIAOCUXEZAAEQ-INIZCTEOSA-N 407.478 2.205 0 40 HEAB CN(CC(=O)Nc1cccc(N2CCCC2=O)c1)Cc1nc(-c2cccnc2)no1 79109447 HTKHACKVTVZBQA-UHFFFAOYSA-N 406.446 2.329 0 40 HEAB O=S(=O)(c1ccccc1)N1CC[C@@]2(C1)c1ccccc1S(=O)(=O)N2CC1CC1 96143034 OHNCWSMOIPALFO-HXUWFJFHSA-N 418.540 2.391 0 40 HEAB Cc1nc2nnc3ccc(C(=O)NCCN4CCOCC4)cc3c2n1-c1ccccc1 96146623 ATFAFHIOZHBZLP-UHFFFAOYSA-N 416.485 2.339 0 40 HEAB COc1cc2s/c(=N\C(=O)c3ccc(S(C)(=O)=O)cc3)n(C)c2cc1OC 101042189 CBZODMQTXBGDRZ-HNENSFHCSA-N 406.485 2.402 0 40 HEAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-n2cnnc2)c1C 223043902 IDXFFIYQYBNDTH-RTBURBONSA-N 411.535 2.412 0 40 HEAB O=C(Nc1ccccc1Cl)N1CCN(c2cc(N3CCOCC3)cnn2)CC1 224323109 SIHFRROWRZWPDA-UHFFFAOYSA-N 402.886 2.321 0 40 HEAB C[C@@H](Oc1ccccc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224326990 FFOBOIYULQSMSH-QGZVFWFLSA-N 418.515 2.434 0 40 HEAB CN(CCCNS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)c1ccccc1 225331036 GKHVKOIWVSUMGA-UHFFFAOYSA-N 411.553 2.328 0 40 HEAB O=C(NC[C@@H](c1ccsc1)N1CCC1)C(=O)Nc1cccc(N2CCCC2=O)c1 225595684 CVUSSENNMOIOHD-SFHVURJKSA-N 412.515 2.377 0 40 HEAB CNc1nc(-c2ccc(OC)c(NC(=O)C3CCN(S(C)(=O)=O)CC3)c2)cs1 226046333 BIMIYIXIXJXNNU-UHFFFAOYSA-N 424.548 2.471 0 40 HEAB Cc1ccc(N(CCCC(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)cc1 260893033 GEVHIFWQIDDNKM-SFHVURJKSA-N 418.515 2.497 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2cccnc2)C1 409388207 CNBJJISNZCGZTR-KRWDZBQOSA-N 403.504 2.116 0 40 HEAB COCCn1c([C@@H](C)NC(=O)Cn2cnc3ccccc3c2=O)nc2ccccc21 504437763 SFZGSIWUEHTFGK-OAHLLOKOSA-N 405.458 2.270 0 40 HEAB Cc1cc(-c2nc(-c3cccc([C@@]4(C)NC(=O)NC4=O)c3)no2)c2c(C)n[nH]c2n1 545086601 PGPHCYDKYKBDAI-HXUWFJFHSA-N 403.402 2.346 0 40 HEAB O=C(NCC1CCCCC1)c1nnc2n1CCN1CCN(C(=O)c3ccccc3)C[C@H]21 585109937 PMPYQVVMBNOLMB-LJQANCHMSA-N 422.533 2.101 0 40 HEAB O=C(NC1(c2nn[nH]n2)CCCC1)c1cccc(NC(=O)[C@@H]2Cc3ccccc3O2)c1 605531622 BHMROMVDEWSDRZ-SFHVURJKSA-N 418.457 2.341 0 40 HEAB O=C(Cn1cncn1)N1CCOCCOc2ccc(F)cc2Cc2cccc(c2)C1 643582136 SDBYVBZIHVAKMG-UHFFFAOYSA-N 410.449 2.446 0 40 HEAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)N[C@H]3CN(Cc4ccccc4)CC[C@@H]3C)ccc21 1648203033 RJUIKYXQYZPWQX-JXFKEZNVSA-N 420.513 2.350 0 40 HEAB O=C(Nc1ccn([C@H]2CO[C@@H](COC(=O)c3ccccc3)O2)c(=O)n1)c1ccccc1 1421356 CNXGJYLFZRXMGW-RTBURBONSA-N 421.409 2.224 0 40 HEAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@@H]1c1ccccc1 2227468 GJZQWFUJWDYITH-VQTJNVASSA-N 406.486 2.215 0 40 HEAB Cc1cc(C)c2c(c1)/C(=c1/sc3n(c1=O)CN(c1ccc(Cl)cc1)CN=3)C(=O)N2 2261356 XDDFMZUWHZRMKN-VLGSPTGOSA-N 424.913 2.386 0 40 HEAB COc1ccccc1N1CCn2c1nc1c2c(=O)n(Cc2ccccc2)c(=O)n1C 2346739 ZGYANYWNOKXNIY-UHFFFAOYSA-N 403.442 2.105 0 40 HEAB CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCCCn2ccnc2)c2ccccc21 3007584 GKMGWCUKRXAJHE-UHFFFAOYSA-N 409.490 2.095 0 40 HEAB COCCCn1c(C)c(C)n2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc12 4386535 CJRGSSVPEMZICS-UHFFFAOYSA-N 409.490 2.045 0 40 HEAB CCNC(=O)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 4519610 CGMXMONUZPLISC-CQSZACIVSA-N 400.909 2.169 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1cccnc1Cl 5867227 DRRZXXKFYQKEAT-UHFFFAOYSA-N 411.867 2.089 0 40 HEAB CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1cccc(S(N)(=O)=O)c1 6602803 VGSJTFJTDAPVCK-INIZCTEOSA-N 411.430 2.005 0 40 HEAB COc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCCC[C@@H]2C(=O)O)C1=O 6660392 XYEHUNGCLLCFRQ-NWFCWYBLSA-N 404.444 2.197 0 40 HEAB COc1ccc(CN(C)CC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1F 7607240 CVFJVQJVTCYGJT-UHFFFAOYSA-N 405.495 2.312 0 40 HEAB COc1ccc(C(=O)OCC(=O)N2CCN(c3ccccc3F)CC2)c(OC)c1 8071018 BKSGZPCVQOIRKL-UHFFFAOYSA-N 402.422 2.349 0 40 HEAB CN(C)S(=O)(=O)c1cccc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c1 8130217 LWWUQTQCTGKGHL-UHFFFAOYSA-N 416.499 2.196 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNCc1ccco1 8343460 NQOXSCPQDGOINZ-UHFFFAOYSA-N 407.492 2.191 0 40 HEAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H](c2ccc(C)cc2)n2nnnc2N1 10232214 UNLDQIROWFSOFJ-KRWDZBQOSA-N 420.385 2.215 0 40 HEAB CN(C(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)[C@H]1CCS(=O)(=O)C1 11702031 HDURRVMXEFPYAJ-AWEZNQCLSA-N 420.491 2.394 0 40 HEAB Cc1cnc(NC(=O)[C@@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2N3)s1 12086039 OGFGUMIFKWRJFM-ZUOKHONESA-N 413.503 2.343 0 40 HEAB CNS(=O)(=O)Cc1ccccc1CNC(=O)CCCOc1ccc(C(C)=O)cc1 12916534 BOCSWDSKXBSCQY-UHFFFAOYSA-N 418.515 2.414 0 40 HEAB COc1ccc(CNC(=O)c2c(O)c3cc(OC)c(OC)cc3[nH]c2=O)cc1OC 13122471 XBDMOTHFJHPUAM-UHFFFAOYSA-N 414.414 2.198 0 40 HEAB biogenic O=C1CN(C(=O)CSc2nnc(NC[C@@H]3CCCO3)s2)c2ccccc2N1 14183401 DIUGSGJBJUWVSM-NSHDSACASA-N 405.505 2.206 0 40 HEAB COc1ccc(CN2CCN(c3nnnn3-c3ccccc3)CC2)c(OC)c1OC 15141556 WERRLOKXOABBRJ-UHFFFAOYSA-N 410.478 2.010 0 40 HEAB O=C(C[C@@H]1C=CCC1)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C1CCOCC1)CC2 19014478 PJHRBTUYFGMKHG-UZLBHIALSA-N 412.534 2.327 0 40 HEAB CNc1cc(CCNC(=O)Cc2ccc3c(c2)OCCO3)nc(-c2ccncc2)n1 19592302 QXYIORZJWSRUOL-UHFFFAOYSA-N 405.458 2.253 0 40 HEAB COc1ccc(NC(=O)c2cnc([C@@H]3CCN(C(=O)c4cc[nH]n4)C3)nc2C)cc1 19766167 NBOYQUDWGGVUAM-CQSZACIVSA-N 406.446 2.399 0 40 HEAB CNC(=S)N(CCCN1CCOCC1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 19823471 BUXWHOAXGJGJLD-UHFFFAOYSA-N 402.564 2.174 0 40 HEAB O=C(O)C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CCN1CCC[C@H]1C(=O)O 20462796 IOSSXMQIEZINRM-FHWLQOOXSA-N 402.491 2.108 0 40 HEAB biogenic,in-vitro O=C1CCCN1c1ccc(S(=O)(=O)NCC2(N3CCOCC3)CCCCC2)cc1 23702357 SAUVIZCNHAEUJW-UHFFFAOYSA-N 421.563 2.127 0 40 HEAB O=C(NCCCC(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1)c1ccco1 26542350 OIRZOFMEEFRFLB-UHFFFAOYSA-N 403.866 2.428 0 40 HEAB COc1cc2c(cc1OC)CN(S(=O)(=O)c1cc(NC(C)=O)ccc1OC)CC2 33047649 WHZOOPMTCPHJHD-UHFFFAOYSA-N 420.487 2.418 0 40 HEAB NC(=O)[C@@H]1CCCN1[C@H](C(=O)O)c1c[nH]c2cc(NC(=O)c3ccccc3)ccc12 36357414 XWSGGXFVUNAKCE-OALUTQOASA-N 406.442 2.496 0 40 HEAB C[C@@H](NC(=O)COC(=O)c1ccc(N2CCCS2(=O)=O)cc1)c1cccs1 36394545 LTWSXSFSSKFZMN-CYBMUJFWSA-N 408.501 2.322 0 40 HEAB CCOc1ccc(CNC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1 38756274 YZCLLMJIELAGDC-UHFFFAOYSA-N 409.483 2.154 0 40 HEAB COc1ccccc1[C@H](NC(=O)CNC(=O)NCc1ccccc1)c1nccn1C 40015894 OKKHZLLDTAAWML-FQEVSTJZSA-N 407.474 2.134 0 40 HEAB C[C@H]1CN(Cc2ccc(C(=O)NCc3ccc(-n4cncn4)nc3)cc2)C[C@@H](C)O1 40107050 WAHCPMPVTFIRTO-CALCHBBNSA-N 406.490 2.202 0 40 HEAB O=C(OCc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1)c1ccccc1-n1cnnn1 40161753 UZLNWUREXUJNTE-UHFFFAOYSA-N 416.319 2.275 0 40 HEAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(=O)NCc2ccccc2)CC(=O)N3)cc1 40399873 JOEDPELPFQSIAM-MRXNPFEDSA-N 419.441 2.264 0 40 HEAB Cc1nn(CC(=O)N2CCC[C@@H]2c2nnc3n2CCCCC3)c(=O)c2ccccc12 46353231 FFMCWKAKCUZJOR-GOSISDBHSA-N 406.490 2.387 0 40 HEAB Cc1nc(-n2cccc2)sc1C(=O)N1CCC(C(N)=O)(N2CCCCC2)CC1 49006232 LNWTUDXTRJIPSZ-UHFFFAOYSA-N 401.536 2.188 0 40 HEAB CC(=O)N1CCc2cc(S(=O)(=O)NC[C@@H](c3ccc(F)cc3)N(C)C)ccc21 59746895 LQPCEBFWJOBQHF-FQEVSTJZSA-N 405.495 2.316 0 40 HEAB COc1cc([C@@H]2CC(O)=Nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc(OC)c1O 71282102 XLOGHNQLWXJKTD-STQMWFEESA-N 421.475 2.398 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3c(F)cccc3F)CC2)cc1 89638983 GPPTYEIJTRBETM-UHFFFAOYSA-N 409.458 2.218 0 40 HEAB O=C(OCc1ccccc1)C1CN(S(=O)(=O)c2c(Cl)nc3ccccn23)C1 95941919 VSCMHXUCYIZYIB-UHFFFAOYSA-N 405.863 2.352 0 40 HEAB CN(C)C(=O)[C@]12CCCN(C(=O)c3cccc(F)c3)C[C@H]1CN(c1ncccn1)C2 96251197 MWPXHSYQWYLSLR-JTSKRJEESA-N 411.481 2.063 0 40 HEAB Cc1cccc(CN2CCn3c(nn(Cc4noc(-c5cccs5)n4)c3=O)C2=O)c1 98213111 AFJKKRXRYULZBD-UHFFFAOYSA-N 422.470 2.169 0 40 HEAB C[C@@H]1CCCN(Cc2ccc(CNC(=O)CN3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)C1 109034172 JKOAALIAIJEOTA-HOWWTGBHSA-N 421.541 2.342 0 40 HEAB C[C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)N(c1cccc(F)c1)S(C)(=O)=O 220472149 KHMCMEHWJSQLDC-HNNXBMFYSA-N 423.485 2.468 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSc2ccccc2)cc1OC 222604411 CLGBPQJCZUARKN-UHFFFAOYSA-N 424.544 2.233 0 40 HEAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@@H](C)C(=O)NCCO)cc1 222954078 CWWCATKCUHHRJM-HNNXBMFYSA-N 420.893 2.253 0 40 HEAB COC(=O)c1ccc(N2CCN(C)CC2)c(S(=O)(=O)Nc2ccc(OC)cc2)c1 223419979 UOKJXEGKXPUGPE-UHFFFAOYSA-N 419.503 2.034 0 40 HEAB Cc1cc(C)cc(OCCNC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1 224097055 FSJQWLYIMUKGFP-UHFFFAOYSA-N 402.472 2.033 0 40 HEAB CN(C)S(=O)(=O)N(CC(=O)NCCc1ccc(Cl)cc1)c1ccccc1F 224340911 NOFBZCNUWDUWTD-UHFFFAOYSA-N 413.902 2.451 0 40 HEAB Cc1nc(N2CCc3ccccc3C2)ncc1C(=O)NS(=O)(=O)c1ccccc1 257288116 PSXVZLUIUFYICK-UHFFFAOYSA-N 408.483 2.466 0 40 HEAB Cc1ncc(C(=O)NC[C@]2(c3ccccc3)CC[C@H](O)[C@@H](N3CCOCC3)CC2)cn1 257315939 VDJYJYXZOFISOL-WPFOTENUSA-N 424.545 2.089 0 40 HEAB Cc1nonc1CNC(=O)[C@@]1(C)CCCN(C(=O)c2n[nH]c3c2CCCCCC3)C1 257324616 WPLXAIPGIXDTNO-NRFANRHFSA-N 414.510 2.319 0 40 HEAB O=C(N[C@H]1CS(=O)(=O)C[C@@H]1NCc1cccc(Cl)c1)C(Cl)(Cl)Cl 575420704 JHLNUBKQIQZOHT-QWRGUYRKSA-N 420.145 2.082 0 40 HEAB O=C(NCC1(OCCO)CCSCC1)C(=O)Nc1ccccc1C(F)(F)F 1565519267 BNXWKNKCNMRIQI-UHFFFAOYSA-N 406.426 2.035 0 40 HEAB CC(=O)N1CCC(N2CC[C@H](c3c(C(=O)N(C)C)sc4nccnc34)C2)CC1 1615157043 NTBBAICSUFHULN-AWEZNQCLSA-N 401.536 2.193 0 40 HEAB Cc1nnc2ccc(N3C[C@H]4CN(C(=O)Cc5c(F)cccc5Cl)C[C@@H]4C3)nn12 1888899144 DHADFFSNHCJEQT-KBPBESRZSA-N 414.872 2.363 0 40 HEAB O=S(=O)(c1ccc2c(c1)CCO2)N1CCC(COc2ccc3nccn3n2)CC1 1888928815 GNEASXBIBPWRQQ-UHFFFAOYSA-N 414.487 2.144 0 40 HEAB CCNC(=O)c1cnn2c([C@H]3CCCN(C(=O)c4ccc(CC)nc4)C3)ccnc12 2055745472 CAFDXBKQRNBVEY-INIZCTEOSA-N 406.490 2.456 0 40 HEAB COc1cccc(CN2C[C@H]3[C@H](CC(=O)NCc4cnc(C)cn4)COC[C@H]3C2)c1 2055771933 KKCNUKUWXOEJFM-KNKQGSTJSA-N 410.518 2.195 0 40 HEAB Cc1nc(C)c(CN2CCO[C@]3(CO[C@H](C(=O)NCc4ccccc4)C3)C2)s1 2056226027 HZZYTCDATROTOE-RXVVDRJESA-N 401.532 2.436 0 40 HEAB CS(=O)(=O)N[C@H]1CCCN(c2ncc(C(F)(F)F)cc2Br)C1 2298054305 BCKJHUAOFGZNJV-VIFPVBQESA-N 402.236 2.381 0 40 HEAB COc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCCCC3)c(=O)[nH]c2c1 890401 UFKUAEGGHIZSEJ-YLJYHZDGSA-N 424.505 2.278 0 40 HEAB COc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCCC3)c(=O)[nH]c2cc1OC 1222815 HZIKSNXQJPNOFN-SFHVURJKSA-N 412.494 2.472 0 40 HEAB O=C(Nc1ccn([C@@H]2CO[C@H](COC(=O)c3ccccc3)O2)c(=O)n1)c1ccccc1 1421359 CNXGJYLFZRXMGW-OALUTQOASA-N 421.409 2.224 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N2CCCC2)Cc2ccccc2)cc1 3343440 QWCLHJLPWXIXGP-UHFFFAOYSA-N 415.515 2.458 0 40 HEAB C[C@@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 3554953 JOMOCRCMTAIBQO-SECBINFHSA-N 424.331 2.133 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@@H](C(=O)c2ccc(F)cc2)n2ccccc2=O)CC1 4680000 FKBXDVOEMWMDQD-LJQANCHMSA-N 414.433 2.213 0 40 HEAB CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2 4979784 OGUDYYBJTCZBKW-FQEVSTJZSA-N 410.426 2.198 0 40 HEAB Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccc(F)c1 5674998 YLVZRFLJCZFADH-UHFFFAOYSA-N 401.423 2.300 0 40 HEAB COC(=O)c1cccc(Cn2cc(C=C3C(=O)NC(=O)NC3=O)c3ccccc32)c1 6624781 QZFCMMBHTRKYOI-UHFFFAOYSA-N 403.394 2.226 0 40 HEAB Cc1cc(O[C@@H](C)C(=O)NCCCN2CCCC2=O)c2c3c(c(=O)oc2c1)CCC3 6660138 DEISKEMGZKZKPI-HNNXBMFYSA-N 412.486 2.486 0 40 HEAB C[C@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C)C(=O)NC1CCCCCC1 7271336 GGGLLCRAYZEHOK-UONOGXRCSA-N 414.597 2.112 0 40 HEAB CC[C@H](C)[C@@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)C(=O)OC 8345810 SCDGHYKVARRGTI-SUMWQHHRSA-N 416.565 2.169 0 40 HEAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1nncs1 9303766 RFQANRAIGMIABW-UHFFFAOYSA-N 406.493 2.468 0 40 HEAB CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2cccc(O)c2)cc1 10232146 UUCNMUVHYHDXAB-SFHVURJKSA-N 421.413 2.102 0 40 HEAB COc1cccc(-n2nnc3c(N4CCN(C(=O)C5CCCCC5)CC4)ncnc32)c1 10256426 LNGOPMOTQVLCLP-UHFFFAOYSA-N 421.505 2.448 0 40 HEAB CC(=O)N[C@@H]1[C@@H](Oc2ccccc2Cl)O[C@H]2CO[C@H](c3ccco3)O[C@H]2[C@@H]1O 11859896 IOTAOIMWBQMEAL-YCOHNSLCSA-N 409.822 2.017 0 40 HEAB O=C(Nc1ccccc1F)c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F 12031333 QBJXUTJWVKHUDM-LBPRGKRZSA-N 415.439 2.178 0 40 HEAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)[C@H]1COc2ccccc2C1 12517398 SEVBBVLQDVTXQY-GOSISDBHSA-N 409.486 2.171 0 40 HEAB O=C(Cn1cnc2sccc2c1=O)NC1CCN(C(=O)Nc2ccccc2)CC1 12758699 KLTNELKRQMZQRM-UHFFFAOYSA-N 411.487 2.271 0 40 HEAB CCCNC(=O)CNS(=O)(=O)c1cc(Br)ccc1Br 14197762 KRUNWDLDGXCOBH-UHFFFAOYSA-N 414.119 2.016 0 40 HEAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3nccnc32)cc1 16841557 LNORDOCTJHIVPJ-UHFFFAOYSA-N 419.416 2.088 0 40 HEAB COc1cc(CN2CCC[C@@H](c3cc(N)n4nc(C)cc4n3)C2)ccc1OCCO 19129267 GKAFVEYSKJHPSI-QGZVFWFLSA-N 411.506 2.379 0 40 HEAB Cc1cccc(-c2ccc(C[C@@H]3CN(C(=O)[C@H]4CCC(=O)N4)CCNC3=O)cc2)c1 19235390 POKYGYBGBMFIPE-NHCUHLMSSA-N 405.498 2.058 0 40 HEAB COc1ccc2c(c1)c(CN1CCN(Cc3ccccc3OC)CC1)cn2CC(N)=O 19563256 MJAKQJIVBWWIRP-UHFFFAOYSA-N 422.529 2.462 0 40 HEAB Cc1nc(C2CCN(C(=O)CN(C)C)CC2)nc2c1CCCN2Cc1ccccn1 19705737 WBMHOXFNQIZFLB-UHFFFAOYSA-N 408.550 2.400 0 40 HEAB CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCOCC2)cc1 20503806 FRRZHVCEFNDZBO-IRFCIJBXSA-N 400.523 2.053 0 40 HEAB biogenic,in-vitro CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC[C@@H]1CCCN2CCCC[C@H]12 20761275 ZVVINHNERSCXLG-SXLOBPIMSA-N 407.580 2.370 0 40 HEAB biogenic O=C(CCNC1=NS(=O)(=O)c2ccccc21)N(Cc1ccccc1F)C1CC1 21934861 XHNVYERSVGUMMR-UHFFFAOYSA-N 401.463 2.446 0 40 HEAB Cc1ccccc1N(CC(=O)Nc1ccccc1N1CCOCC1)S(C)(=O)=O 23124976 BZCCGYHBJWGCDS-UHFFFAOYSA-N 403.504 2.236 0 40 HEAB COc1ccc(CNC(=O)Cn2cnc3c([nH]c4cc(OC)c(OC)cc43)c2=O)cc1 23125998 CQZFBTGMVZRHFL-UHFFFAOYSA-N 422.441 2.220 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3cccs3)CC2)cc1C 23735156 CPOCGYCJSHJWDU-UHFFFAOYSA-N 421.588 2.378 0 40 HEAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(c3ccncc3)CC2)C1=O 23805054 GYFWQLPMBSZKFS-HSZRJFAPSA-N 405.502 2.117 0 40 HEAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 32801555 PWQWXAQXNJDADM-QFIPXVFZSA-N 419.441 2.184 0 40 HEAB COC(=O)c1ccoc1COC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C 32894863 XEULDBIXBQCISN-QGZVFWFLSA-N 409.460 2.421 0 40 HEAB CCc1cccc(C)c1NC(=O)CN1CCN(S(=O)(=O)N2CCCCCC2)CC1 37115099 UYLYVJGEIYWYBM-UHFFFAOYSA-N 422.595 2.234 0 40 HEAB CCS(=O)(=O)N(C)CCCNC(=O)NCCOc1cccc(C(F)(F)F)c1 46982325 DUQJOGYAPGGZEQ-UHFFFAOYSA-N 411.446 2.055 0 40 HEAB O=C(NCCc1ccc(F)cc1)[C@H]1Cc2ccccc2CN1C[C@H](O)Cn1cccn1 48234761 URCQFADFTCQVQV-XZOQPEGZSA-N 422.504 2.169 0 40 HEAB O=C(Cn1c(=O)nc2n1C(=O)N(c1ccc(F)cc1)C2)NCc1cccc(Cl)c1 49549245 OEJTVTVQPCNLNY-UHFFFAOYSA-N 415.812 2.142 0 40 HEAB COC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccccc3OC)c2C)cc1 67322723 KZCDBNOJCXTPKG-UHFFFAOYSA-N 423.429 2.273 0 40 HEAB CS(=O)(=O)N1CCc2cc(C(=O)NCc3nc(-c4ccncc4)cs3)ccc21 69452497 PSDKCAZBNUORAA-UHFFFAOYSA-N 414.512 2.457 0 40 HEAB COc1ccc(Br)cc1[C@H]1NC(=O)N(CC(=O)N2CCC[C@@H](C)C2)C1=O 72307062 QSKXWVUTJURPPU-BDJLRTHQSA-N 424.295 2.309 0 40 HEAB COc1ccc([C@@H]2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4c(C)cccc4C)C(=O)[C@H]23)c(OC)c1 72333389 SEQUFJUXAJSPAV-RDGPPVDQSA-N 424.453 2.224 0 40 HEAB O=C(CN1CCN(CC(=O)Nc2ccc(Cl)cc2F)CC1)NCc1ccccc1 95947112 TYKMJACRGBYZAX-UHFFFAOYSA-N 418.900 2.352 0 40 HEAB CC(C)Cc1cc(C(=O)NC[C@H]2CN(C(=O)Nc3ccccc3)[C@H]3CCN2C3)[nH]n1 95981230 SCABNGWSVOQNGE-OALUTQOASA-N 410.522 2.329 0 40 HEAB Cc1ccc(N2CCN(CC3CC3)C3(CCN(C(=O)c4cccn4C)CC3)C2=O)cn1 96230385 ZOEPCGFCUFCAOK-UHFFFAOYSA-N 421.545 2.462 0 40 HEAB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 138560309 GGKDZKIUWBFQGY-CQSZACIVSA-N 414.389 2.147 0 40 HEAB Cc1ccc(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1 224235235 VFXOOPVKLUSDJH-INIZCTEOSA-N 406.504 2.208 0 40 HEAB CSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)s1 225178304 YFLVWAFIXOOHKX-UHFFFAOYSA-N 412.562 2.441 0 40 HEAB CCNC(=O)Cc1c(C)nc([C@H]2CCN(C(=O)Cc3ccccc3OC)C2)nc1C 257215826 CRUZPYPPTAYIDN-SFHVURJKSA-N 410.518 2.339 0 40 HEAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1 408626275 VZPZUEUDTCPTAV-MRXNPFEDSA-N 417.487 2.219 0 40 HEAB COc1ccc(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)c(OC)c1 408706137 VXDYMZJAFCNHQO-UHFFFAOYSA-N 408.476 2.113 0 40 HEAB COCCN(C[C@H]1CCCN2CCCC[C@@H]12)C(=O)c1ccc(Cn2cnnn2)cc1 583648144 FPAIKKOANXNREN-RTWAWAEBSA-N 412.538 2.075 0 40 HEAB biogenic Cc1ccc(-n2cnc3c2CCN(C(=O)C(=O)Nc2c4c(nn2C)CCCC4)C3)cc1 1615612184 BYEUSNAMVMUPFV-UHFFFAOYSA-N 418.501 2.316 0 40 HEAB Fc1cc(C(F)(F)F)cnc1N1CCN(c2ccc(N3CCOCC3)nn2)CC1 1889114251 MJVKVHVTWVCVTJ-UHFFFAOYSA-N 412.391 2.193 0 40 HEAB CC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3o2)cc1 3333627 ZGIMHPOGKKOSKL-UHFFFAOYSA-N 405.457 2.383 0 40 HEAB Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C)C(=O)NC(C)(C)C)c1 4191679 MPZCPGADQIJVLN-GFCCVEGCSA-N 417.535 2.391 0 40 HEAB CCn1c(SCC(=O)N2CCNC2=O)nc2sc3c(c2c1=O)CC[C@@H](C)C3 4935276 BPSLXAHQUSZQMK-SNVBAGLBSA-N 406.533 2.247 0 40 HEAB CCCCN(C(=O)/C=C/c1cccc(OC)c1)c1c(N)n(CCC)c(=O)[nH]c1=O 5937683 DLAWDPYXRNHPPF-ZHACJKMWSA-N 400.479 2.384 0 40 HEAB Cc1ccc(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1S(N)(=O)=O 8010317 VTXXTMJTMCKRED-UHFFFAOYSA-N 419.547 2.304 0 40 HEAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NCc3ccncc3)cc1O2 9421885 REMFPYATZAWKFW-UHFFFAOYSA-N 423.469 2.123 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)NCc1ccc(S(N)(=O)=O)cc1 9586053 LGCVFJPEUMBFSP-UHFFFAOYSA-N 412.515 2.386 0 40 HEAB Cc1[nH]c2ccc(Cl)cc2c1CC(=O)N(CCN(C)C)[C@@H]1CCS(=O)(=O)C1 12360881 RCIFBQYMVYAVAO-OAHLLOKOSA-N 411.955 2.250 0 40 HEAB Cc1c(C(=O)N2CCC[C@@H](C(=O)c3cnn(-c4ccc(F)cc4)c3N)C2)cnn1C 19553242 BLKVIPFCBXEBNE-CQSZACIVSA-N 410.453 2.371 0 40 HEAB O=C(CCNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)NCCc1c[nH]c2ccccc12 20730334 IQLKKMKQAICUAN-SFHVURJKSA-N 418.497 2.386 0 40 HEAB CCOc1ccc(-c2cc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)no2)cc1 21524300 HSUIRTWEGHDENC-UHFFFAOYSA-N 401.444 2.318 0 40 HEAB O=C(CN1CCCN(Cc2ccccc2)CC1)NC(=O)Nc1ccc2c(c1)OCCO2 22930701 RYQJAYTVMXOMKZ-UHFFFAOYSA-N 424.501 2.314 0 40 HEAB COc1ccc([C@@H](CNS(=O)(=O)CCc2ccccc2)N2CCOCC2)cc1 23108164 BADPSLMGZTYTQN-OAQYLSRUSA-N 404.532 2.231 0 40 HEAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CN1C(=O)C(=O)N(C)C1=O)CC2 23846608 ONSQRYNMDGCJLL-LJQANCHMSA-N 409.442 2.029 0 40 HEAB O=S(=O)(Nc1cccc2c[nH]nc12)c1ccc(S(=O)(=O)N2CCCC2)cc1 25463841 PJJBVJBIXLZLLP-UHFFFAOYSA-N 406.489 2.148 0 40 HEAB Cn1ncc2c(=O)n(CCC(=O)Nc3ccccc3NC(=O)c3ccccc3)cnc21 25876216 VQJLFWMYNDUSAB-UHFFFAOYSA-N 416.441 2.411 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NC[C@H]1COc2ccccc2O1 25984401 UPLDBJAQQCCMFA-INIZCTEOSA-N 416.499 2.349 0 40 HEAB NS(=O)(=O)c1ccc(OCCOC(=O)c2ccc(Br)s2)cc1 27312706 ORCWTGRYMITGOB-UHFFFAOYSA-N 406.279 2.394 0 40 HEAB COc1ccc(CSc2nnc(Nc3ccc(NC(C)=O)cc3)c(=O)n2N)cc1 28536352 SILFKOLIWKCOOX-UHFFFAOYSA-N 412.475 2.355 0 40 HEAB Cc1cnc2c(S(=O)(=O)NCCCN3C(=O)NC4(CCCC4)C3=O)cccc2c1 29339624 SXVUXDLBPKBZSF-UHFFFAOYSA-N 416.503 2.076 0 40 HEAB CC[C@@H](C)NC(=O)CN1CCN(c2nc(C)nc3sc(C(=O)OC)c(C)c23)CC1 29532014 IZTUOMGVUZHCIR-GFCCVEGCSA-N 419.551 2.131 0 40 HEAB CCOc1ccc2nc(C)cc(SC[C@H](NC(=O)CCC(=O)O)C(=O)O)c2c1 32824412 HMPVBWRRNMIRDN-HNNXBMFYSA-N 406.460 2.468 0 40 HEAB CCn1c(=O)n(CCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21 32873854 QCTHVOGHIZARNM-UHFFFAOYSA-N 402.495 2.292 0 40 HEAB Cc1nn(C)c(=O)c(-c2nnn(CC(=O)O[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)n2)c1C 35287205 OMBZURZNFFPLMG-APHBMKBZSA-N 402.499 2.055 0 40 HEAB CN(C)CCN(Cc1ccc(F)cc1)C(=O)N[C@H]1CCCN(c2ncccn2)C1 56884925 ZCRWNOLIMCKBTA-IBGZPJMESA-N 400.502 2.358 0 40 HEAB Cc1ccc(NC(=O)COC(=O)c2cnc3c(c2)c(C)nn3CCO)c(Cl)c1 65565115 XQBWTLBKPZDUHX-UHFFFAOYSA-N 402.838 2.489 0 40 HEAB O=C(Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccccn2)cc1)c1ccco1 67896732 HSEHEIZGINMMGR-WIYYLYMNSA-N 407.426 2.388 0 40 HEAB biogenic,in-vitro CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)OC(C)(C)C)cc2C[C@H]1C 72313973 LQEZGCMNJRRVJN-FZKQIMNGSA-N 408.520 2.479 0 40 HEAB O=c1[nH]cccc1-c1noc(C2CN(S(=O)(=O)c3ccc4c(c3)CCCC4)C2)n1 77099652 RLZGHLPXVINVOI-UHFFFAOYSA-N 412.471 2.092 0 40 HEAB COc1ccc(OCCCC(=O)Nc2ccc(N3CCOCC3)cc2C(N)=O)cc1 95440928 HBMHKYNEVZZFRQ-UHFFFAOYSA-N 413.474 2.428 0 40 HEAB CCOCCCNC(=O)CCCn1nc(-c2ccc(OC)cc2)c(OC)cc1=O 96100909 UBYHDRPDTDQQIV-UHFFFAOYSA-N 403.479 2.251 0 40 HEAB CCOC(=O)COc1ccc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc1OC 96193563 FPYXJJFXRDPTDX-UHFFFAOYSA-N 416.434 2.292 0 40 HEAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1C[C@@H]2CCC[C@@H](C1)C2=O 102577474 OKVHVQFTUGNUFD-GJZGRUSLSA-N 406.504 2.041 0 40 HEAB O=C(Nc1cccc(F)c1)[C@@H]1[C@H]2C=C[C@@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@H]13)O2 103671656 WZFTUHXVMMWYQJ-GZHDQSLTSA-N 408.385 2.480 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H]1COc2ccccc2O1 216287973 SPGXEOPMYJCFRX-IBGZPJMESA-N 418.471 2.258 0 40 HEAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)COc2cccc(Cl)c2)cc1 224262785 UVRUOJZWMQBONY-UHFFFAOYSA-N 412.895 2.164 0 40 HEAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 224995353 NHYQEBOAFLPIJX-HNNXBMFYSA-N 421.494 2.456 0 40 HEAB Cc1noc(-c2ccn3c(CNC(=O)/C=C/c4ccc5c(c4)OCO5)nnc3c2)n1 225744358 QYJBWVFHFNBAAM-HWKANZROSA-N 404.386 2.146 0 40 HEAB CCn1cc(C(=O)NCc2cncc(-c3ccnn3C)c2)c(=O)c2ccc(C)nc21 575615733 HLXZRZABHBLWNJ-UHFFFAOYSA-N 402.458 2.450 0 40 HEAB O=C1C[C@@]2(COCCN(c3ncnc4ccsc34)C2)CN1Cc1cncs1 585103271 BFEIUCVOJPWSLD-SFHVURJKSA-N 401.517 2.403 0 40 HEAB CC[C@H](C)CN1C[C@H]2C(=O)NC3(CCN(S(=O)(=O)Cc4ccccc4)CC3)[C@H]2C1 585106154 SLIYAIAVMXDTPE-SXLOBPIMSA-N 419.591 2.075 0 40 HEAB CC(C)n1c(CCNC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)nc2ccccc21 604405457 TVMBFCFHCOVERP-SFHVURJKSA-N 419.485 2.417 0 40 HEAB biogenic Cc1cccc(OCc2nn3c(C4CCN(S(C)(=O)=O)CC4)nnc3s2)c1 1501040380 OHXPJTRSCWQHKS-UHFFFAOYSA-N 407.521 2.212 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)NC[C@H](O)c2ccc(-c3ccsc3)s2)CC1 1889022086 PSPSZDGXRLHOKG-AWEZNQCLSA-N 414.574 2.298 0 40 HEAB C[C@]1(C(=O)NCCc2nc3ccc(F)cc3[nH]2)CCCN(c2ncnc3[nH]cnc23)C1 2037844086 NWAWZGSQEZYGSL-NRFANRHFSA-N 422.468 2.334 0 40 HEAB COc1ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c2cc(C)ccc2OC)c1 640392 NZZJTRVWKVVAEF-UHFFFAOYSA-N 408.476 2.280 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)N3CCCC3=O)n2C[C@H]2CCCO2)cc1 5021261 ZSSAXXPURFVSQI-MRXNPFEDSA-N 416.503 2.374 0 40 HEAB Cc1ccc(CNC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 5087204 GGLMPQZKQSYONS-UHFFFAOYSA-N 419.481 2.308 0 40 HEAB CC(C)Cc1ccc([C@@H](C)NC(=O)Cn2cc(S(=O)(=O)N(C)C)ccc2=O)cc1 5918419 QEAGSTGWCKAJMS-MRXNPFEDSA-N 419.547 2.175 0 40 HEAB O=C(Nc1nnc(-c2ccccc2)o1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 6653883 OAWHQIFBWJGNRQ-CQSZACIVSA-N 406.398 2.499 0 40 HEAB O=C(c1cc(=O)c2ccccc2o1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 8164943 SHTJLEJPLLQQCM-UHFFFAOYSA-N 412.467 2.081 0 40 HEAB O=C(c1ccc(F)cc1F)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 8168623 QLNYJDWJSGTSBE-UHFFFAOYSA-N 402.369 2.390 0 40 HEAB CS(=O)(=O)NCCc1ccc(C(=O)COC(=O)CCC(=O)c2ccccc2)s1 8745888 RGCWEZQXTYBSCV-UHFFFAOYSA-N 423.512 2.229 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCCN(c2nc(Cl)nc3[nH]cnc23)C1 9421255 RFDICXQGXRRNEL-GFCCVEGCSA-N 414.853 2.268 0 40 HEAB CN(C)S(=O)(=O)c1ccc2oc(SCN3C(=O)c4ccccc4C3=O)nc2c1 9562157 SJQOEMMIDILEQB-UHFFFAOYSA-N 417.468 2.424 0 40 HEAB O=C(CSc1ncc(CO)n1CC(=O)NC1CCCC1)Nc1ccc(F)cc1 9827583 GYAABUZMQHWNIA-UHFFFAOYSA-N 406.483 2.304 0 40 HEAB COc1cc(CNC(=O)c2cccc(N3CCCS3(=O)=O)c2)cc(OC)c1OC 11680547 JEWCBKONOXFJOH-UHFFFAOYSA-N 420.487 2.182 0 40 HEAB CCn1c(=O)oc2cc(S(=O)(=O)NC[C@@H]3CCN(Cc4ccccc4)C3)ccc21 12239176 OMNHQYFKWYCVCS-KRWDZBQOSA-N 415.515 2.415 0 40 HEAB c1csc(-c2nc(N3CCOCC3)ncc2-c2ccnc(N3CCOCC3)n2)c1 12253239 BFOYBIRRJZKJDM-UHFFFAOYSA-N 410.503 2.335 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccco2)c1 12511733 YOYSQXAXTXNCKR-UHFFFAOYSA-N 420.535 2.314 0 40 HEAB CCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccsc2C(=O)OC)c2ccccc2O1 12746509 GWOHRYDIMDEAJY-CQSZACIVSA-N 424.500 2.017 0 40 HEAB COc1cccc([C@@H](NS(=O)(=O)c2cc(C(=O)O)cs2)c2nccn2C)c1 12785037 OSOXZLYUKQLTNH-OAHLLOKOSA-N 407.473 2.256 0 40 HEAB Cc1cc(Cl)ccc1OCC(=O)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 13041922 KRLCTYVRNBBDFV-HOTGVXAUSA-N 401.912 2.222 0 40 HEAB O=C(NCC(=O)N1CCC[C@H](C(=O)Nc2ccc3c(c2)OCCO3)C1)c1ccccc1 13685845 XECGWESTPISHSX-KRWDZBQOSA-N 423.469 2.065 0 40 HEAB COc1ccc(OC)c(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)c1 16849605 IUAYOPPGOIZLNT-UHFFFAOYSA-N 411.462 2.469 0 40 HEAB Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)NCc1ccccn1)CC1(CCOCC1)O2 19218666 XBXMSKHXOVJUII-KRWDZBQOSA-N 409.486 2.479 0 40 HEAB Cc1cnc(-c2nnc([C@@H]3CCN(C(=O)CN4CCc5ccccc5C4)C3)o2)cn1 19239155 SQEIQWVWTJASCV-GOSISDBHSA-N 404.474 2.209 0 40 HEAB O=C(NCCS(=O)(=O)c1ccc(F)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 19718892 BUKOJMXCVHCIDO-CYBMUJFWSA-N 424.881 2.422 0 40 HEAB Cc1cc2cc([C@H](c3nnnn3Cc3ccco3)N3CCOCC3)c(=O)[nH]c2cc1C 20109296 XANRDMMYRXQCNB-HXUWFJFHSA-N 420.473 2.194 0 40 HEAB CCOc1ccc(N2C(=O)C[C@@H](N3CCC(CCN4CCCC4=O)CC3)C2=O)cc1 20176527 RRBYGOCRFKQMCA-HXUWFJFHSA-N 413.518 2.442 0 40 HEAB Cc1c(CC(=O)N2CCN(CCc3ccccn3)CC2)c(=O)oc2cc(O)ccc12 20621812 JNFYSZLHCZDDEK-UHFFFAOYSA-N 407.470 2.131 0 40 HEAB COC(=O)[C@H](C)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Br)cc1 20726543 CSFUYVCAZQIMHW-ZUZCIYMTSA-N 407.268 2.391 0 40 HEAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2ccccc2OC)c1 22230144 FYLJDLHPGSHBAQ-SFHVURJKSA-N 418.515 2.482 0 40 HEAB COc1cccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[nH]c(=O)c32)c1 22610176 WHOQGWYANJWOJD-OAHLLOKOSA-N 411.462 2.079 0 40 HEAB Cc1nc(CC(=O)OCC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)cs1 22699658 CRZOFQOEDFYURS-OAHLLOKOSA-N 410.517 2.198 0 40 HEAB CN1CCN([C@H](CNC(=O)C(=O)Nc2ccccc2F)c2ccc(F)cc2)CC1 22778661 YXCJAFSRPFLWBA-LJQANCHMSA-N 402.445 2.008 0 40 HEAB O=C(CN1CCN(CCOc2ccccc2)CC1)Nc1ccccc1C(=O)NC1CC1 22821805 FAWZFFQMTSFHGR-UHFFFAOYSA-N 422.529 2.214 0 40 HEAB COc1cc(C)c(CN2CCN(C(=O)CSC3=NCCS3)CC2)cc1OC 24527415 FRJRTCYCHBQUBD-UHFFFAOYSA-N 409.577 2.492 0 40 HEAB O=C(c1ccc(-n2cnnn2)cc1)N1CCN(Cc2ccc(F)cc2Cl)CC1 27459877 ZAGYNLUGUXAJDF-UHFFFAOYSA-N 400.845 2.413 0 40 HEAB CCOC(=O)c1sc2ncn(CC(=O)NCc3ccc(F)cc3)c(=O)c2c1C 28828716 YHXZMTFXGINCPS-UHFFFAOYSA-N 403.435 2.399 0 40 HEAB COc1ccc(Cl)cc1CSCCCn1c(=O)c2c(ncn2C)n(C)c1=O 32778818 ZYXWGQOJAROBSH-UHFFFAOYSA-N 408.911 2.419 0 40 HEAB Cc1cc(C)n(C(=O)c2ccc3c(c2)N(CC(=O)N2CCCCCC2)C(=O)CO3)n1 35312314 QRTUSEUEUCBHQJ-UHFFFAOYSA-N 410.474 2.316 0 40 HEAB COC(=O)C1=C(C)Nc2sc(C(N)=O)c(N)c2[C@H]1c1ccc(OC)c(OC)c1 39327068 BCVOQIRTHOWAJB-ZDUSSCGKSA-N 403.460 2.451 0 40 HEAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2cccc(N3CCNC3=O)c2)cc1 40105290 UFAUCVWLRNXGJN-OAQYLSRUSA-N 408.502 2.328 0 40 HEAB O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)Nc1ccc(Cl)cc1F 40478178 OVILQFKSDXIZRP-UHFFFAOYSA-N 412.812 2.468 0 40 HEAB CC(C)NC(=O)c1nsc(C(=O)N2CCN(c3ccccc3Cl)CC2)c1N 62006839 VSNZQVYGVNUJGE-UHFFFAOYSA-N 407.927 2.479 0 40 HEAB Cc1ccc(CN2C[C@H](C(=O)N3CCC[C@@H]3CN3C[C@H](C)O[C@H](C)C3)CC2=O)cc1 84148829 IDGMZEBFGVYNAO-NPDDRXJXSA-N 413.562 2.444 0 40 HEAB CCC(=O)N1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(Cc3cccnc3)[C@H]2CC1 96145885 QEADYOQEYCXDMK-ROUUACIJSA-N 415.515 2.435 0 40 HEAB CSCC[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 96924573 HTOPSFAYLDMMCE-XHSDSOJGSA-N 403.504 2.021 0 40 HEAB COc1ccccc1N1C(=O)[C@@H]2[C@@H]3C=CC=NN3[C@H](C(=O)c3ccccc3)[C@@H]2C1=O 104135780 YTMORUVLRVHJGM-NBYUQASBSA-N 401.422 2.292 0 40 HEAB COc1cc(C(=O)N2CC[C@@H](S(=O)(=O)Cc3ccco3)C2)cc(OC)c1OC 206692714 WPDSQVYVTJJMOG-OAHLLOKOSA-N 409.460 2.135 0 40 HEAB COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(CN(Cc5ccco5)C(=O)[C@H]24)O3)c(OC)c1 208192169 NXAYTYPSBKIVNE-YNFBMLRVSA-N 410.426 2.218 0 40 HEAB O=C(NCCCc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225561971 IYWYMUYWOFRTKF-UHFFFAOYSA-N 406.479 2.209 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCC2(c3ccccc3)CCOCC2)cc1 225820234 BKPWGESIUYTABN-UHFFFAOYSA-N 416.543 2.480 0 40 HEAB CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N[C@@H]2CC[C@@H]3OCCO[C@@H]3C2)cc1 253406908 VFYYDYDERGLSIH-NZSAHSFTSA-N 424.563 2.105 0 40 HEAB Cc1ccc(Nc2nc(N)nc(CN3CCC(C)(CN4CCN(C)CC4)CC3)n2)cc1 542595315 JNMJQRCGIKNXCR-UHFFFAOYSA-N 424.597 2.355 0 40 HEAB O=C(O)[C@H]1CCN(S(=O)(=O)c2cccc(Br)c2F)CC1(F)F 565799655 PKCOKWPKDMJFLS-SSDOTTSWSA-N 402.188 2.319 0 40 HEAB COc1ccc(CCS(=O)(=O)NC[C@](O)(c2ccccc2)C2CCOCC2)cc1 575613257 QOEMVEMDBBNVLE-QFIPXVFZSA-N 419.543 2.472 0 40 HEAB Cc1cc2c(cc1C)O[C@@H](C(=O)NC[C@@H]1CCn3ncc(C(=O)NC(C)C)c3C1)C2 577521203 RMBOWFKQMSVDCS-IIBYNOLFSA-N 410.518 2.320 0 40 HEAB COc1cccc(CNC[C@@]2(O)CN(C(=O)Cc3ccc(Cl)cc3)CC[C@@H]2O)c1 585284316 JREJWGYOIFVJOK-RBBKRZOGSA-N 418.921 2.005 0 40 HEAB Cc1coc2cc3oc(=O)c(CC(=O)N[C@@H](CC[S@@](C)=O)C(=O)O)c(C)c3cc12 2120127 VRINVXPZWWHUEC-WNNBVUDTSA-N 419.455 2.037 0 40 HEAB biogenic CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(NC(C)=O)cc1 2647422 SVILYVNMSLXETE-LJQANCHMSA-N 401.488 2.360 0 40 HEAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]2[C@H]2CCCN21 6426772 BKDAMORCXLZHLW-KCOOYEKVSA-N 417.465 2.435 0 40 HEAB biogenic Cc1noc(C)c1COC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 6588601 GFJDDDYJBJIILG-CHWSQXEVSA-N 408.476 2.446 0 40 HEAB O=C(CSc1nnc(-c2ccco2)o1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 7112496 YBODGQGOEMCIID-CYBMUJFWSA-N 411.505 2.380 0 40 HEAB COCCn1c(S[C@H](C)C(=O)OC)nc2ccc(Br)cc2c1=O 7136987 NFMIFATUMGHDKD-SECBINFHSA-N 401.282 2.459 0 40 HEAB O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1C(=O)NCc1ccccc1 7287911 PMZAAGYQEDUVCW-UHFFFAOYSA-N 420.469 2.420 0 40 HEAB O=C(NCCC(=O)N1CCN(c2ccccn2)CC1)c1ccc(Br)cc1 7785365 DAACZGOJOQUQKA-UHFFFAOYSA-N 417.307 2.313 0 40 HEAB COc1ccc(-n2ccn(CC(=O)Nc3ccc(C)c(C)c3)c(=O)c2=O)cc1OC 8588334 WNFCJMQPHSCEOY-UHFFFAOYSA-N 409.442 2.272 0 40 HEAB O=C(COC(=O)CCCN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCCO2 9128707 YKITXGCSBVDFRS-UHFFFAOYSA-N 424.409 2.016 0 40 HEAB O=C(NC1=NCCS1)c1cc(S(=O)(=O)N2CCCC2)ccc1Br 9590511 JNYXLJXWTZJMNT-UHFFFAOYSA-N 418.338 2.066 0 40 HEAB C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(F)c(F)c2)C1=O 9725233 RWLQXTSNVWWRGJ-FQEVSTJZSA-N 417.368 2.185 0 40 HEAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)CCNC(=O)c2ccsc2)cc1 10748720 AIWGTLGBOVYXRR-UHFFFAOYSA-N 423.560 2.012 0 40 HEAB CN(C)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCc3ccccc32)ccc1Cl 11110053 YHRJHURGDOEVDS-UHFFFAOYSA-N 422.890 2.336 0 40 HEAB CC(C)NC(=O)NC(=O)[C@H](C)OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 11548914 HFLNDXWSQHSUOO-LBPRGKRZSA-N 402.426 2.280 0 40 HEAB COc1ccc(-c2nnc3ccc(OCCNC(=O)c4ccco4)nn23)cc1OC 11693939 ZBDFWNYROKCGEX-UHFFFAOYSA-N 409.402 2.210 0 40 HEAB O=S(=O)(CCc1ccccc1)NCCOc1ccc2nnc(-c3ccccc3)n2n1 11694546 LQPDOMDEMMDDSQ-UHFFFAOYSA-N 423.498 2.332 0 40 HEAB CCn1cc(CN2CCN(c3c(F)cccc3[C@@H](O)c3nccn3C)CC2)c(C)n1 12143393 CGWIGOBXYYJBBB-OAQYLSRUSA-N 412.513 2.488 0 40 HEAB CCc1nnc(NC(=O)[C@H]2CC(=O)N(c3cc(OC)c(OC)c(OC)c3)C2)s1 12906402 HARKFHKYZIVEJR-JTQLQIEISA-N 406.464 2.118 0 40 HEAB CC(C)Nc1nn(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(=S)s1 13063578 QUAIGRDROIWVQN-UHFFFAOYSA-N 413.594 2.458 0 40 HEAB O=C(NCCc1ccc(O)cc1)[C@@H]1CCCN(c2nc(Cl)nc3[nH]cnc23)C1 13552419 AKDISCOYIUVFNG-CYBMUJFWSA-N 400.870 2.287 0 40 HEAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)Nc2ccc(NC(C)=O)cc2)C1=O 14197780 FLKQOUKDYCIBQD-QFIPXVFZSA-N 424.457 2.449 0 40 HEAB Cc1ccc([C@@](O)(CC(=O)N[C@@H](C)c2cccc(S(N)(=O)=O)c2)C(F)(F)F)o1 14241815 DHCFDHCQFRFPNS-ZBEGNZNMSA-N 420.409 2.253 0 40 HEAB COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1 15762723 ZLKHPVUWOPSJJC-AWEZNQCLSA-N 402.472 2.414 0 40 HEAB C[C@@H](OC(=O)COc1cccc2c1OC(C)(C)C2)C(=O)NC(=O)NC1CCCC1 15854666 SAMQUCCSGFMXRS-CYBMUJFWSA-N 404.463 2.479 0 40 HEAB Nc1nonc1C(=O)NCCNCc1ccc(OCc2ccccc2Cl)cc1 16449874 TXAJVSPOCBVDQI-UHFFFAOYSA-N 401.854 2.404 0 40 HEAB COc1ccc(N2C(=O)C[C@H](N3CCC(C(=O)NCc4ccccc4)CC3)C2=O)cc1 17946119 SVSWALSFNRXOEA-NRFANRHFSA-N 421.497 2.356 0 40 HEAB COCC(=O)N1CCC[C@](Cc2ccccc2-c2cncnc2)(C(=O)NC(C)C)C1 19448821 VZZUBJSKTSVSEA-HSZRJFAPSA-N 410.518 2.466 0 40 HEAB COc1ccc2c(c1)N[C@@H](C1CCN(C(=O)[C@@H]3CC=CCC3)CC1)NS2(=O)=O 19562652 BSKZHXXTIDGAHL-DNVCBOLYSA-N 405.520 2.320 0 40 HEAB COc1cccc(OC)c1C(=O)N1CCN(C(=O)c2ccc3c(c2)ncn3C)CC1 19666065 KDGPYWQQRGOTQQ-UHFFFAOYSA-N 408.458 2.189 0 40 HEAB O=C(COc1ccc(Cl)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 22227520 RDUUCBGTQZGKNI-UHFFFAOYSA-N 424.906 2.056 0 40 HEAB COc1ccc(CN(C)C(=O)CN(c2ccccc2C)S(C)(=O)=O)cc1OC 22512562 RQJROWGJWMOXFL-UHFFFAOYSA-N 406.504 2.437 0 40 HEAB C[C@H](NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1)c1ccc(F)cc1 22534267 OIQPRGISUPDZSF-HNNXBMFYSA-N 406.479 2.479 0 40 HEAB CCOc1ccccc1C(=O)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1 23134498 XLSUZCIONQSSRH-UHFFFAOYSA-N 410.453 2.158 0 40 HEAB C[C@@H]1CN(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)C[C@@H](C)O1 23295762 MBPPXYXEWBEFMV-ZIAGYGMSSA-N 415.943 2.172 0 40 HEAB CS(=O)(=O)Nc1ccccc1NC(=O)COc1ccc(N2CCCC2=O)cc1 24891802 ORKBQJSHUMQNEC-UHFFFAOYSA-N 403.460 2.202 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NC[C@@H]2CCCO2)c(Cl)c1 28208121 SOADAXBOALVSQU-ZDUSSCGKSA-N 404.916 2.045 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 32755585 IPCRYEIXMPXJGP-BETUJISGSA-N 403.932 2.442 0 40 HEAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 37243590 LHBFHXFYJMIMDF-CMCWBKRRSA-N 415.449 2.320 0 40 HEAB biogenic O=C(Cn1c(=O)oc2ccccc21)N1CCN(C(=O)[C@H]2C[C@H]2c2cccs2)CC1 40566502 NZVNTGRLIMPOCI-CABCVRRESA-N 411.483 2.131 0 40 HEAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCC2)cc1)c1ccccc1 44857282 YAMOISLCQGPVAQ-UHFFFAOYSA-N 401.532 2.365 0 40 HEAB O=C(COc1coc(CN2CCCCC2)cc1=O)N1CCN(c2ccccc2)CC1 44918285 QWYICSGDRGENOJ-UHFFFAOYSA-N 411.502 2.353 0 40 HEAB CSc1cccc(NC(=O)Cn2nc3c(N4CCC[C@@H](C)C4)nccn3c2=O)c1 49399849 JPPKOTVZBXCARU-CQSZACIVSA-N 412.519 2.488 0 40 HEAB O=C1N[C@@H]2CS[C@H](CCCCC(=O)OCCc3c[nH]nc3C(F)(F)F)[C@@H]2N1 56230508 HJEORZHQFADMLG-NQBHXWOUSA-N 406.430 2.240 0 40 HEAB O=C1c2ccccc2C(=O)N1C[C@H](O)CSc1nnc(NCC(F)(F)F)s1 58182978 CAMMVGIEOYBMAP-QMMMGPOBSA-N 418.422 2.262 0 40 HEAB Cc1nc(C2CCN(C(=O)C[C@@H](C)n3ccnc3)CC2)nc(N2CCOCC2)c1C 72337196 YHKVRSSOUWHPBJ-MRXNPFEDSA-N 412.538 2.484 0 40 HEAB Cn1nc(C2CCN(C(=O)COc3ccccc3F)CC2)n(-c2ccccc2)c1=O 77146463 FUBZXKXXGHMSMN-UHFFFAOYSA-N 410.449 2.495 0 40 HEAB O=C(NCCn1c(C(F)(F)F)nc2ccccc21)[C@@H](c1ccccc1)n1cnnn1 95474654 LFTGECRFZMVZLH-MRXNPFEDSA-N 415.379 2.447 0 40 HEAB Cc1nn(C)c(C)c1S(=O)(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2 96121582 IRJUWUMNQMCSFG-UHFFFAOYSA-N 405.446 2.110 0 40 HEAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCc1nc3ccccc3n1C)C=C2 96223706 YFAXBSYFBDMKOX-UHFFFAOYSA-N 420.469 2.262 0 40 HEAB O=C(CC[C@@H]1NC(=O)N(Cc2ccco2)C1=O)NCCCc1nc2ccccc2[nH]1 96232162 FRUVCBDSUBIKQG-KRWDZBQOSA-N 409.446 2.106 0 40 HEAB CCC(CC)NC(=O)c1ccc2nnc([C@H]3CN(C(C)=O)CCN3C(C)C)n2c1 96268098 BMBBBGQDASMMBZ-GOSISDBHSA-N 400.527 2.261 0 40 HEAB CN1CCOc2ccc(NS(=O)(=O)C[C@]34CC[C@@H](CC3=O)C4(C)C)cc2C1=O 101324346 LBUIZCIPNXANHK-RNODOKPDSA-N 406.504 2.288 0 40 HEAB CC(C)CNC(=O)[C@H]1Cn2ccnc2C2(CCN(C(=O)Cc3ccccc3)CC2)O1 101856029 UODGMGQSCJAHHE-LJQANCHMSA-N 410.518 2.115 0 40 HEAB COCCCNC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl 107614667 VEYNGLGEZOFZMT-UHFFFAOYSA-N 418.943 2.483 0 40 HEAB COC(=O)Nc1ccc(S(=O)(=O)NC[C@](C)(O)Cc2ccc(OC)cc2)cc1 206707137 FZRBMVCULSCSKM-LJQANCHMSA-N 408.476 2.146 0 40 HEAB CCOC(=O)[C@]1(CN)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc2c(c1)OCO2 218167255 VZNMCNOMUINIOL-ZJOUEHCJSA-N 417.483 2.172 0 40 HEAB COc1cccc(N([C@@H](C)C(=O)NCCOc2ccc(C)cc2)S(C)(=O)=O)c1 220177902 VQTSCRBWXFEBTC-INIZCTEOSA-N 406.504 2.353 0 40 HEAB COc1cc(CN2CCC(NC(=S)NC[C@H]3CCCO3)CC2)cc(OC)c1OC 225229443 ACKWRBRWROYOKI-QGZVFWFLSA-N 423.579 2.320 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccccc1F 225447804 MVANXICYVSQMGG-UHFFFAOYSA-N 408.451 2.036 0 40 HEAB COc1ccc(-c2nc3sc(=Cc4ccc([N+](=O)[O-])cc4)c(=O)n3n2)cc1OC 254487411 IMXHGNYOPSCZAK-UHFFFAOYSA-N 410.411 2.291 0 40 HEAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OCC 409125581 BGLIKKZMXYRXFJ-RIYZIHGNSA-N 409.416 2.148 0 40 HEAB Cc1c(N[C@H]2CCCN(C(=O)N3CCCC3)C2)nn2c(C(F)(F)F)nnc2c1C 553601859 QNEUYSKHGSXJHM-ZDUSSCGKSA-N 411.432 2.852 0 40 HEAB CN(C)[C@@H](CNC(=O)C1CCN(S(C)(=O)=O)CC1)c1csc2ccccc12 575620569 LAGGHNHHSYZBPO-KRWDZBQOSA-N 409.577 2.292 0 40 HEAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCC[C@@H](CCO)c2ccsc2)cc1 585150708 ACNWSHNQJHUMOJ-AWEZNQCLSA-N 422.528 2.236 0 40 HEAB CCCc1cnc(Nc2ccnc(C3CCN(C(=O)[C@H]4CNCCO4)CC3)n2)s1 585263095 JTQDRZQCEYRSFY-MRXNPFEDSA-N 416.551 2.324 0 40 HEAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)N[C@@H](C)CO)c2C1 643576344 XVUHSUPVEZBMJW-SFHVURJKSA-N 419.566 2.324 0 40 HEAB CCS(=O)(=O)NC[C@H]1CCC2(CCN(c3ncnc4ccsc34)CC2)CO1 1565553387 WYFAISJOOQFBIJ-CQSZACIVSA-N 410.565 2.396 0 40 HEAB Cc1cnc(OC2CCN(C(=O)C[C@H]3CSc4nc(C)c(C)c(=O)n43)CC2)nc1 1776007988 QRYIFPIKPUWMKT-HNNXBMFYSA-N 415.519 2.065 0 40 HEAB COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCO)cc1OC 1795912 UPSCODMAEQEDOZ-PDGQHHTCSA-N 423.469 2.075 0 40 HEAB biogenic COC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 2188053 VISYCZKNBDBQFW-IBGZPJMESA-N 409.442 2.295 0 40 HEAB Cc1nnc(SCC(=O)NC(=O)[C@H]2COc3ccccc3O2)n1Cc1ccccc1 3278656 HDRGEBYUCMZIHM-GOSISDBHSA-N 424.482 2.210 0 40 HEAB COC(=O)[C@H](C)n1c(=O)c2c(nc3n(-c4cc(C)cc(C)c4)c(C)c(C)n23)n(C)c1=O 4250778 DLVCHRZIRCPDIC-HNNXBMFYSA-N 423.473 2.106 0 40 HEAB CCC(C)(C)NC(=O)CN(C[C@@H]1CCCO1)C(=O)CCC(=O)Nc1nccs1 4388968 BIKNUCRVERIYAY-AWEZNQCLSA-N 410.540 2.174 0 40 HEAB COc1ccc(NC(=O)c2ccc(Cl)nc2)cc1S(=O)(=O)N1CCOCC1 5018718 NPLOMESWVRYPHO-UHFFFAOYSA-N 411.867 2.017 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCCCCC3)CC2)cc1 6401194 ATBLOABXUSMJSI-UHFFFAOYSA-N 421.563 2.011 0 40 HEAB CC(C)N1C(=O)C(=O)N(CC(=O)N(CCc2ccccc2)Cc2ccccc2)C1=O 6436220 INEVFTXGKVWDOV-UHFFFAOYSA-N 407.470 2.457 0 40 HEAB COc1ccccc1C(=O)NCc1nnc(SCC(=O)NC2CCCCC2)n1C 6678003 XXWGFTQHWIRFNS-UHFFFAOYSA-N 417.535 2.295 0 40 HEAB COC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc(NC(C)=O)cc1 8729502 MBKQAQTYGCWFFB-UHFFFAOYSA-N 422.459 2.031 0 40 HEAB COc1cccc(CCNC(=O)c2ccc(Cl)c(N3C(=O)CCS3(=O)=O)c2)c1 12003287 YGYANLBFNLELKE-UHFFFAOYSA-N 422.890 2.388 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2cccc(NC(C)=O)c2)c1 12556979 RRZSBLZYJFIECY-UHFFFAOYSA-N 406.416 2.019 0 40 HEAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nnc(C3CC3)o2)C1=O 12907472 FUHQAXMKMAFNGR-IBGZPJMESA-N 415.475 2.014 0 40 HEAB COc1ccc(CN(C)C(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 15985644 SGLIEJOIIHGUFB-UHFFFAOYSA-N 418.515 2.297 0 40 HEAB Cn1nc(C(=O)N2CC[C@@H](c3nc(-c4ccncc4)cc(=O)[nH]3)C2)cc1C(F)(F)F 19288730 REYYXDKXDAFJAM-GFCCVEGCSA-N 418.379 2.214 0 40 HEAB O=C(C1CC1)N1CCc2c(nc([C@@H]3CCCCN3C(=O)Cc3ccccc3)[nH]c2=O)C1 19370209 WTPJLTJVCXUJIZ-FQEVSTJZSA-N 420.513 2.361 0 40 HEAB CC(C)N1CCc2nc([C@@H]3CCCCN3C(=O)c3ccnc(N(C)C)c3)[nH]c(=O)c2C1 19448184 YFDAOBSDRCOAHE-IBGZPJMESA-N 424.549 2.365 0 40 HEAB CCC(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)c3cccc(OC)c3)[nH]c2=O)C1 19499134 HHNBCWOCRIBHMR-LJQANCHMSA-N 424.501 2.441 0 40 HEAB CC(=O)NCC(=O)N1CCC[C@@](O)(c2nc(C)c(COc3ccccc3)s2)CC1 19705348 WGBNJNJZDAKHCB-NRFANRHFSA-N 417.531 2.367 0 40 HEAB Cc1ccccc1-n1nc(C)c(-c2cncn2CCN[C@H]2CCS(=O)(=O)C2)c1C 19719676 KQKNUZDLLGALKM-SFHVURJKSA-N 413.547 2.438 0 40 HEAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@@H]3c1ccccn1 20308459 OAOLVCREPJNDGD-HXUWFJFHSA-N 421.453 2.074 0 40 HEAB O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1nc(CN2CCOCC2)cs1 21129473 VUXCMDQHFMICPZ-OAHLLOKOSA-N 404.517 2.417 0 40 HEAB O=C(CN1CCOCC1)N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 22327407 UJBIDEIPHOUWAS-UHFFFAOYSA-N 401.294 2.002 0 40 HEAB COC(=O)C[C@@H]1C(=O)NCCN1CC(=O)c1c(-c2ccccc2)[nH]c2ccccc12 26228897 JQLUQQROKSHVBA-GOSISDBHSA-N 405.454 2.381 0 40 HEAB Cc1cccc(NC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)n1 28195112 RNIRRUMLWDHGNZ-UHFFFAOYSA-N 401.492 2.098 0 40 HEAB CN(C(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)[C@H]1CCS(=O)(=O)C1 32856123 ZFFSJOLVAXABQR-GWCFXTLKSA-N 422.450 2.154 0 40 HEAB Cc1nn(-c2ccc(=O)[nH]n2)c2c1[C@H](c1cccc(Oc3ncccn3)c1)CC(=O)N2 36366475 MLQBVFXDMSXQBF-HNNXBMFYSA-N 415.413 2.320 0 40 HEAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2[C@@H]1c1ccncc1 37866388 YMNPOUCSDZJTIL-SFHVURJKSA-N 403.438 2.468 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)OCC(=O)N(C)Cc2ccco2)C(C)C)cc1 39211329 RIYVQLNZFAXGAT-LJQANCHMSA-N 422.503 2.093 0 40 HEAB COc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4cccc(C)c4C)cnc32)c1 40478161 GEJRBQPFALXJTG-UHFFFAOYSA-N 418.457 2.300 0 40 HEAB CS(=O)(=O)c1ccc(CNC(=O)Nc2cccc(Cn3cccnc3=O)c2)cc1 47734397 OWZCEOOZIVFNPH-UHFFFAOYSA-N 412.471 2.017 0 40 HEAB Cc1oc(C(=O)NCc2ccc(-n3cccn3)cc2)cc1S(=O)(=O)N1CCCC1 48276393 ZPOJTHFYYXARQZ-UHFFFAOYSA-N 414.487 2.488 0 40 HEAB Cn1cnnc1[C@@H]1CCCN(C(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)C1 48280292 FDYJYYXDGBREBL-GFCCVEGCSA-N 405.384 2.434 0 40 HEAB COCCNC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1OC 57425574 GKXNWXMYOILQDH-UHFFFAOYSA-N 419.528 2.370 0 40 HEAB COC(=O)[C@H](CCSC)NC(=O)CCc1cc2c(C)cc(=O)oc2cc1OC 70666349 JRYJJDLCKHBXGW-HNNXBMFYSA-N 407.488 2.454 0 40 HEAB biogenic CC(C)(C)c1nnc(NC(=O)CN2CCN(C(=O)c3ccccc3F)CC2)s1 72390412 KGUHHSXNCCASBY-UHFFFAOYSA-N 405.499 2.371 0 40 HEAB CC[C@H](C(=O)NCCOC)n1cc(-c2nc(-c3ccccc3F)no2)ccc1=O 77100782 IAAWKBLUKPSSFS-MRXNPFEDSA-N 400.410 2.418 0 40 HEAB CCOC(=O)CCCNS(=O)(=O)[C@H]1CCCN(C(=O)OCc2ccccc2)C1 78869780 UUGOEGDZHZPFGK-KRWDZBQOSA-N 412.508 2.050 0 40 HEAB CC1(C)C[C@@]2(NC(=O)N(CC(=O)NCCCCc3ccccc3)C2=O)C(C)(C)O1 95419328 RVYQRERNDMQPTP-QFIPXVFZSA-N 401.507 2.394 0 40 HEAB CON(C)S(=O)(=O)c1ccc(C(=O)N[C@@H](C(=O)O)c2ccc(Cl)cc2)cc1 95463961 BIEZJTDBIVXZSI-OAHLLOKOSA-N 412.851 2.078 0 40 HEAB Cc1[nH]c2ncnn2c(=O)c1CC(=O)Nc1nc(-c2ccc3c(c2)CCCO3)cs1 100770949 YTTMLLZEXSQDTH-UHFFFAOYSA-N 422.470 2.356 0 40 HEAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 102452675 LTHVSICIPIBZJC-ZNAOMFPMSA-N 418.465 2.097 0 40 HEAB CCS(=O)(=O)N1CCC[C@@H](C(=O)NCCNc2ccnc3cc(Cl)ccc23)C1 222619026 JXESQABXLZWWPB-CQSZACIVSA-N 424.954 2.478 0 40 HEAB Nc1nnc([C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)s1 222639850 SFISFRSTLHQNSC-SECBINFHSA-N 403.327 2.451 0 40 HEAB CC(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCCC2)s1 224171024 VKDSPBOKDUNLNT-UHFFFAOYSA-N 423.520 2.314 0 40 HEAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1OC 225585836 FYYDIXNXSKTIAI-UHFFFAOYSA-N 420.443 2.167 0 40 HEAB CC[C@H](C(=O)Nc1nnc(SC)s1)N(c1ccc(OC)cc1)S(C)(=O)=O 225636555 ZMWFBATVAJNABJ-GFCCVEGCSA-N 416.550 2.452 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1N1C(=O)CCC1=O 225656692 GVEVFNCILXUYAW-UHFFFAOYSA-N 400.456 2.490 0 40 HEAB C[C@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408654809 GVXVIESKTNHPCJ-XJSUSFSXSA-N 404.850 2.241 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](O)CN2C(=O)OCc2ccccc2)c1 409002951 QICUEDBZXJSPIZ-YJBOKZPZSA-N 400.431 2.414 0 40 HEAB O=C(C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NCCCO 524731257 QGKKJJBJXARKLO-CQSZACIVSA-N 411.410 2.248 0 40 HEAB biogenic C[C@@H]1Oc2ccc(C(=O)C3CCN([C@H](C)C(=O)Nc4ncccn4)CC3)cc2NC1=O 533370785 IFARCGACKQVIJL-KGLIPLIRSA-N 423.473 2.118 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)NC[C@](O)(c2ccsc2)c2ccco2)cc1 575414051 VMRZQXQUCBNZEC-SFHVURJKSA-N 407.469 2.342 0 40 HEAB O=S1(=O)CC[C@H](N(C(c2ccccc2)c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1 575420403 HMJJPUNNLVVZAR-PMACEKPBSA-N 419.568 2.452 0 40 HEAB Cc1cccnc1Nc1nccnc1C1CCN(C(=O)/C=C/c2ccnn2C)CC1 585292515 NVIYWFGSMKVZQJ-AATRIKPKSA-N 403.490 3.077 0 40 HEAB Cc1cc(=O)n(CC(=O)N2CCC[C@@H](COc3ncccc3C(F)(F)F)C2)cn1 1776001407 QPTMIPIEJYJGKY-CQSZACIVSA-N 410.396 2.283 0 40 HEAB Cc1cc(C)n(-c2cc(N3CCN(c4nccn5nc(C)cc45)CC3)nc(C)n2)n1 1889213701 HFBIIJGVZTWLTO-UHFFFAOYSA-N 403.494 2.265 0 40 HEAB CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 3246680 MZNMLYIASAJGNX-UHFFFAOYSA-N 422.441 2.238 0 40 HEAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 3249545 NIFDBORMGPLQFI-HZPDHXFCSA-N 408.520 2.417 0 40 HEAB O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 3324136 CIQVZIKFLNXFLH-UHFFFAOYSA-N 414.381 2.304 0 40 HEAB CCc1ccc(-n2c(C)c(C)n3c4c(=O)n([C@H](C)C(=O)OC)c(=O)n(C)c4nc23)cc1 4250796 UVCFABSOJYXURE-CQSZACIVSA-N 423.473 2.052 0 40 HEAB Cc1ccc(C(=O)Nc2ccc3cn[nH]c3c2)cc1S(=O)(=O)N1CCOCC1 4864212 GFQGATFJICMDPC-UHFFFAOYSA-N 400.460 2.145 0 40 HEAB CCN(C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 4890162 HMHVXXJXWQRHTA-INIZCTEOSA-N 420.560 2.272 0 40 HEAB CCN1CCN(C(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1 6953223 UASDFPRQXPNVKL-UHFFFAOYSA-N 407.580 2.394 0 40 HEAB COc1ccc(-c2csc(NC(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)n2)cc1 7400611 HXTZYFPMYAAOTM-IBGZPJMESA-N 400.460 2.478 0 40 HEAB CCc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2cc(OC)ccc2OC)c1N 9226932 OCSXEISJVGZEBE-UHFFFAOYSA-N 424.461 2.331 0 40 HEAB COc1ccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(N)=O)cnn32)cc1OC 9409632 QISJCBNONXMMBR-CQSZACIVSA-N 424.413 2.080 0 40 HEAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1 12143602 HWAMMDQGIAAPNV-MRXNPFEDSA-N 410.455 2.071 0 40 HEAB O=C1NC2(CCN(C(=O)[C@H]3CC(=O)N(C4CCCCC4)C3)CC2)Oc2ccccc21 12183556 QWEDUNMKYCWWBS-INIZCTEOSA-N 411.502 2.309 0 40 HEAB COC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1C 12822407 NRXQVPLZMLQAPS-UHFFFAOYSA-N 418.471 2.055 0 40 HEAB CCn1c(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1C1CC1 12880117 HUNBFAFQGGGUGB-UHFFFAOYSA-N 408.549 2.489 0 40 HEAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc(OCC(N)=O)cc2)c1C 13004702 XSXVBKZBSIUJPT-CQSZACIVSA-N 402.447 2.216 0 40 HEAB CCN1CCN(c2ccc(NC(=O)CSc3nnnn3C(C)(C)C)cc2)CC1 14676297 JHKGBHVSUAVVIZ-UHFFFAOYSA-N 403.556 2.301 0 40 HEAB COc1ccccc1-c1cc(NC(=O)Cn2nc(OC)c3ccccc3c2=O)n(C)n1 19288946 VWLFXIHIOHRELK-UHFFFAOYSA-N 419.441 2.453 0 40 HEAB Cc1cc(C)cc(C2(CNC(=O)C[C@H]3C(=O)NCCN3C(C)C)CCOCC2)c1 19569534 RKWSFYDKPZBVQT-FQEVSTJZSA-N 401.551 2.067 0 40 HEAB O=C(CCn1cnnn1)N1CCO[C@@H](c2ccc(Cc3ccccc3Cl)cn2)C1 19692392 PGJFWWJGGFOHHG-LJQANCHMSA-N 412.881 2.303 0 40 HEAB CC[C@@H]1CCCCN1CCCNC(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1 20244485 XJMLUYDLSFERDC-GOSISDBHSA-N 410.584 2.314 0 40 HEAB O=S(=O)(c1ccccc1)N1CCC(O)(CN2CCN(c3ccccc3)CC2)CC1 20366815 BVWUSKGTLQRJNR-UHFFFAOYSA-N 415.559 2.024 0 40 HEAB Cc1ccc(NC(=O)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 20769130 UMKZWTQFRJWQAL-UHFFFAOYSA-N 415.515 2.425 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)NCCc3ccccc3)n2N)c(OC)c1 21576213 RFHNWPVXUJORJP-UHFFFAOYSA-N 413.503 2.127 0 40 HEAB CCC(=O)Nc1ccc(C(=O)NCCNS(=O)(=O)c2cc(C)ccc2C)cc1 21682503 IVRMMMAADLEXJU-UHFFFAOYSA-N 403.504 2.360 0 40 HEAB Cc1cc(S(=O)(=O)N(C)C)cc(NS(=O)(=O)c2cccnc2Cl)c1C 22408629 CVWHPHSHGFGJKP-UHFFFAOYSA-N 403.913 2.403 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccsc2)N2CCOCC2)c1 22767237 QJVJCUNVMYOXGY-INIZCTEOSA-N 412.533 2.117 0 40 HEAB CC(C)c1ccc(NC(=O)C(=O)NCC(=O)N2CCO[C@@H](c3ccccc3)C2)cc1 23127901 KPYGCZKYGDCEPX-HXUWFJFHSA-N 409.486 2.465 0 40 HEAB O=C(C[C@@H](NCCCN1CCOCC1)C(=O)O)Nc1ccc(Cl)c(Cl)c1 24171875 NPPPEPZEZFYRAW-OAHLLOKOSA-N 404.294 2.087 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCCCN2CCc3ccccc32)cc1 29520936 QAHNSROYPCRNAG-UHFFFAOYSA-N 401.532 2.185 0 40 HEAB O=C(NCCC(=O)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1)c1ccccc1 32721786 KUTUSAPZNCSHJC-INIZCTEOSA-N 406.529 2.084 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c1 38834806 ODRGPWJBMFUJDT-GOSISDBHSA-N 406.460 2.260 0 40 HEAB CS(=O)(=O)N1CC[C@H](C(=O)NCCCc2ccc(F)cc2)Oc2ccccc21 44906573 YCJMSNBUKFOLIV-LJQANCHMSA-N 406.479 2.492 0 40 HEAB O=C(NCc1cccs1)[C@H](Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1 52518738 RWGBPJLPDOUFEE-IBGZPJMESA-N 417.556 2.187 0 40 HEAB COc1cc(C(=O)NCCN2CCN(c3ccccc3F)CC2)cc(OC)c1OC 56997400 KJLYDKKOYXSDQH-UHFFFAOYSA-N 417.481 2.404 0 40 HEAB CCC(=O)Nc1ccc(S(=O)(=O)NCCN2CCN(c3ccccc3)CC2)cc1 56997500 HLOIIEISPJXLJU-UHFFFAOYSA-N 416.547 2.136 0 40 HEAB CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(CC(C)C)c(=O)c3sccc32)cc1 57486103 PSBSMAUHWYSXBB-UHFFFAOYSA-N 414.487 2.478 0 40 HEAB Cn1ncc2c(=O)n(CC(=O)N[C@@H]3CCCc4nc(-c5ccccc5)sc43)cnc21 58115304 MHORNLISDGHFCT-OAHLLOKOSA-N 420.498 2.447 0 40 HEAB CCOC(=O)c1csc(NC(=O)[C@@H]2CC(=O)N(C)[C@@H]2c2ccc(OC)cc2)n1 71279670 DSBMPASQYKNLOL-CZUORRHYSA-N 403.460 2.487 0 40 HEAB NC(=O)c1cc2c([nH]c1=O)CCC[C@H]2NC(=O)c1cc(F)ccc1Br 71822080 PJFCWRIVSNUDIU-CYBMUJFWSA-N 408.227 2.183 0 40 HEAB COc1ccc(NC(=O)[C@@H]2CN(C)C[C@]23CCc2ccccc2C(=O)N3)cc1OC 72334475 SNXPNSGQOUJGLB-FDDCHVKYSA-N 409.486 2.319 0 40 HEAB CC(=O)c1sc(C2CCN(C(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)CC2)nc1C 72340177 XCKXQCLRUKEISU-HXUWFJFHSA-N 418.519 2.081 0 40 HEAB COc1cccc(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5ccccc5[C@@H]4[C@H]3C2=O)c1 79488087 FPKXSXQTDHZZSO-INMHGKMJSA-N 408.435 2.173 0 40 HEAB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N[C@H](C(N)=O)c1cccc(Br)c1 84678377 JCLGMRLEWMVFLS-CIISACIHSA-N 405.248 2.320 0 40 HEAB C[C@H]1CN(C(=O)COc2ccccc2Cc2ccccc2)CCN1S(C)(=O)=O 95463735 AUQIBCCHAMVKON-KRWDZBQOSA-N 402.516 2.149 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2ccc(C)c(N3CCCC3=O)c2)s1 225648711 FHSJTKSNUWPLHC-UHFFFAOYSA-N 409.493 2.123 0 40 HEAB CCS(=O)(=O)N1CCC[C@H](C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)C1 260763803 GKFIMAQGFONZDA-ZDUSSCGKSA-N 410.521 2.214 0 40 HEAB C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)NCc1nnc2n1C[C@@H](C(F)(F)F)CC2 390831721 UJMIJPCZBRHHIE-MNOVXSKESA-N 412.368 2.215 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3ccccc3)CC2)cc1C 408590432 HGGOGOQMTXNQLW-QGZVFWFLSA-N 417.531 2.019 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1C(=O)NCc1ccco1 408709057 OOWAQWBQDDAGER-UHFFFAOYSA-N 421.409 2.193 0 40 HEAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)c2cn[nH]c2)C[C@@H](Oc2cccc(F)c2)[C@@H]1O 585262438 JLDAJGDBTPIHCQ-CZYKHXBRSA-N 424.476 2.360 0 40 HEAB CCc1nnc(Nc2cc([C@@H]3CCCN3C(=O)/C=C/c3cnn(C)c3)nc(C)n2)s1 585292156 XGDBGVFHOQGEKS-WAVCKPEOSA-N 424.534 3.053 0 40 HEAB Cn1cc(S(=O)(=O)N2CCC(COc3cccc(C(F)(F)F)n3)CC2)cn1 585531978 JOAFVLIXDUGFGY-UHFFFAOYSA-N 404.414 2.314 0 40 HEAB Cc1cc(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCNC3=O)C2)on1 643557202 UAYFYDSOJIHTJH-JOCHJYFZSA-N 413.474 2.116 0 40 HEAB Cc1ncoc1C(=O)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643557489 WQVPPTXHSHURLY-JOCHJYFZSA-N 413.474 2.116 0 40 HEAB O=C(CCCn1c(O)nnc1O)N1CC[C@@H](Cc2ccc(Br)cc2)C1 1637278751 MYCQLRSPHMSGBU-ZDUSSCGKSA-N 409.284 2.323 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)NC[C@@H](O)c2ccc(-c3cccs3)cc2)CC1 1775977245 HOVMGYSYXGNQTG-QGZVFWFLSA-N 408.545 2.236 0 40 HEAB Cc1cnn(C)c1CN1C[C@@H]2OCCCCc3ccccc3OCC(=O)N(C)[C@H]2C1 2037980938 NTCFWLGMHWWPDY-UNMCSNQZSA-N 412.534 2.172 0 40 HEAB CC(C)OC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C 930780 DCBCUWVWVJDWRD-UHFFFAOYSA-N 424.548 2.310 0 40 HEAB COc1ccc(CCN2C(=O)C[C@H](Nc3ccc(CC(=O)O)cc3)C2=O)cc1OC 2623499 CVUNJMLEQCREIL-KRWDZBQOSA-N 412.442 2.113 0 40 HEAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCCc4ccccc43)C2=O)cc1OC 2629254 NZJLCEPLQLXCAF-QHCPKHFHSA-N 423.469 2.450 0 40 HEAB NC(=O)c1c(NC(=O)COC(=O)[C@@H]2COc3ccccc3O2)sc2c1CCCC2 2637421 QTINRNSSVDWPAW-AWEZNQCLSA-N 416.455 2.048 0 40 HEAB O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)NCc1ccccc1 3320778 CXHZSHSUHYFINQ-UHFFFAOYSA-N 422.528 2.008 0 40 HEAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1ccc(F)c(F)c1F 3343426 ZIRWCRFYYUQNHC-LJQANCHMSA-N 405.332 2.272 0 40 HEAB COc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1 4291699 YNMVFGBUQCXGGB-KRWDZBQOSA-N 413.474 2.123 0 40 HEAB COCCn1c(C)c(C)n2c3c(=O)n(CCCc4ccccc4)c(=O)n(C)c3nc12 4386545 BLTKYTWELITEIK-UHFFFAOYSA-N 409.490 2.045 0 40 HEAB CCc1ccc(NC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2cccs2)cc1 4569554 DKCOWHRCFKESPE-MRXNPFEDSA-N 421.544 2.219 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N[C@]3(CCCC[C@@H]3C)C1=O)CC2 5223262 UZJXCYUJDGGCOX-FPTDNZKUSA-N 415.490 2.089 0 40 HEAB O=C(OC[C@@H](OC(=O)c1ccccc1)[C@H]1OCO[C@@H]2COCO[C@@H]21)c1ccccc1 5249529 SQYGQEIDLSDFPU-YSTOQKLRSA-N 414.410 2.183 0 40 HEAB COc1ccc(OCC(=O)N(Cc2cccc(F)c2)[C@@H]2CCS(=O)(=O)C2)cc1 6810972 JEXTYCSWAXGBIK-QGZVFWFLSA-N 407.463 2.429 0 40 HEAB Cc1cc(C)cc(NC(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)c1 7219916 YZTBSSUHQQAYET-UHFFFAOYSA-N 421.544 2.450 0 40 HEAB O=C(NC[C@@H]1CCCO1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 8183663 VRXWQWGMDYVOND-HNNXBMFYSA-N 404.444 2.125 0 40 HEAB Cc1cc(NC(=O)C(=O)NCc2cccs2)n(-c2nc(O)cc(C(C)C)n2)n1 9038515 IDJFYIPWZXYTKB-UHFFFAOYSA-N 400.464 2.116 0 40 HEAB CCN(C(=O)CSc1nc(Cc2ccccc2)c(C)[nH]1)[C@H]1CCS(=O)(=O)C1 9946666 NFSRPIKMHUEGFU-INIZCTEOSA-N 407.561 2.437 0 40 HEAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1S(=O)(=O)c1ccc2c(c1)CCCC2 10519070 DJGKGGJKYNFRGI-CYBMUJFWSA-N 406.529 2.353 0 40 HEAB C[C@@H](C(=O)N1CCC[C@@]2(C1)NC(=O)c1ccccc1N2)n1ncc2ccccc2c1=O 12089287 YQUXVFIJBZWWLP-WNSKOXEYSA-N 417.469 2.132 0 40 HEAB C[C@H](C(=O)N1CCC(c2c(S(C)(=O)=O)cnc3ncnn23)CC1)c1ccccc1 12118881 YPEGNIHFVIFRDF-AWEZNQCLSA-N 413.503 2.038 0 40 HEAB COc1ccc(CCNC(=O)c2cc(C3CC3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 12229908 KUTDPRQIZDFFAF-INIZCTEOSA-N 403.504 2.101 0 40 HEAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccc(Cl)cc12 12858278 ZKFXFJJUBOPKHI-UHFFFAOYSA-N 418.906 2.083 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(Br)c(C(=O)NC[C@@H]2CCCO2)c1 12923901 HWTPEAUCHRLSOE-LBPRGKRZSA-N 419.341 2.388 0 40 HEAB CCN(C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)[C@H]1CCS(=O)(=O)C1 12935054 SJGPPSFAMVWBDG-KRWDZBQOSA-N 412.939 2.228 0 40 HEAB C[C@H]1C[C@@H](C)CN(c2nnc(S[C@@H](C)C(=O)NC(N)=O)n2Cc2ccco2)C1 12941603 LKTVZYBHLYPMII-XQQFMLRXSA-N 406.512 2.077 0 40 HEAB COc1ccc(S(=O)(=O)NCCCN2CCC(C)CC2)cc1C(=O)N1CCCC1 13675031 VIGNIMLYTBQFNU-UHFFFAOYSA-N 423.579 2.332 0 40 HEAB Cc1ccccc1NC(=O)CNc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 14021984 AKPROZVZVBLQKL-UHFFFAOYSA-N 407.467 2.206 0 40 HEAB CC(C)OCCCNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 14199995 HTSCYYJFMAQSAA-UHFFFAOYSA-N 414.432 2.291 0 40 HEAB CCc1cc2c(CN3CCC[C@@H](C(=O)N4CCOCC4)C3)cc(=O)oc2cc1O 14334039 WEXRJMHALJHUPC-MRXNPFEDSA-N 400.475 2.132 0 40 HEAB CCN1C[C@@H](CN(C)CC(=O)Nc2ccc(S(C)(=O)=O)cc2)Oc2ccccc21 14704988 PHRLBYSWSKXIAY-QGZVFWFLSA-N 417.531 2.248 0 40 HEAB O=C(/C=C/c1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1 15855353 KTIDVBDRBUOIRP-VAWYXSNFSA-N 422.510 2.419 0 40 HEAB CN(Cc1ccccc1)C(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 16428597 LNKQVIPRAYLSQA-UHFFFAOYSA-N 419.522 2.181 0 40 HEAB CC(=O)N1Cc2ccccc2O[C@@]2(CCCN(C(=O)CSc3nnc(C)o3)C2)C1 19288322 HIJXHEZWXOIBAY-HXUWFJFHSA-N 416.503 2.272 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(F)c(F)c2)cc1OC 20016127 OHCWMQVOQAKPSF-SNVBAGLBSA-N 400.403 2.288 0 40 HEAB COc1ccc(CCN2C[C@H](C(=O)N=c3[nH]c4ccccc4[nH]3)CC2=O)cc1OC 20728055 LVGAKASQKVXUSI-OAHLLOKOSA-N 408.458 2.032 0 40 HEAB CCOc1ccccc1NC(=O)C[C@@H]1N=C(NC(=N)Nc2ccc(C)cc2)NC1=O 20799193 GDXZFSQYRAEBBL-INIZCTEOSA-N 408.462 2.213 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2cnc3ccccc3c2)c1 21136653 YNSJZLFROFRSHW-UHFFFAOYSA-N 414.487 2.066 0 40 HEAB CCN(CC)C(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1 22246591 NFJXTSSBUFCTST-GOSISDBHSA-N 420.531 2.462 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3c(F)cccc3F)CC2)C1 22932786 MLCTWJWUWOUFND-IYBDPMFKSA-N 408.493 2.025 0 40 HEAB COc1cccc(N2CCN(C(=O)Cn3cnc4c([nH]c5ccccc54)c3=O)CC2)c1 23125491 CJUILDLDULTKLT-UHFFFAOYSA-N 417.469 2.235 0 40 HEAB COc1ccc(N2C[C@H](C(=O)NCC(C)(C)N3C[C@H](C)O[C@H](C)C3)CC2=O)cc1 30567048 YDMXUYDTJZQDRY-IXDOHACOSA-N 403.523 2.052 0 40 HEAB CC(C)(CNC(=O)NCc1ccc(NC(=O)c2ccco2)cc1)N1CCOCC1 32893530 XRCJYTWCRFXEIL-UHFFFAOYSA-N 400.479 2.442 0 40 HEAB O=C(CCc1cnn(-c2ccccc2)c1)NCCS(=O)(=O)N1CCc2ccccc21 40089569 CVJBMBSDGGNWDO-UHFFFAOYSA-N 424.526 2.314 0 40 HEAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H](CCCNC(N)=O)C(=O)O 40286474 QUIGUWIWOKFGNX-GFCCVEGCSA-N 410.883 2.403 0 40 HEAB CSc1n[nH]c(-n2ccc3nc4nc(C)nn4c(-c4ccc(F)cc4)c3c2=O)n1 40398580 IRWMWMBFPVDLKL-UHFFFAOYSA-N 408.422 2.383 0 40 HEAB COc1ccc(CCCNC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 44907167 PTGPCNRVSQPNMK-HXUWFJFHSA-N 418.515 2.361 0 40 HEAB C[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)CN1CCCCC1 48234222 UPPRHOXNOAHYAD-CQSZACIVSA-N 401.960 2.442 0 40 HEAB COc1ccc(NC(=O)[C@H]2CCc3cn[nH]c3C2)cc1S(=O)(=O)N1CCCCC1 72302659 MJDTTWOPZSVPJG-AWEZNQCLSA-N 418.519 2.337 0 40 HEAB O=C(Nc1ccc(N2CCOCC2)nc1)N(CCN1CCOCC1)C1CCCC1 79017850 FWONDALAPSDPIZ-UHFFFAOYSA-N 403.527 2.027 0 40 HEAB CO[C@@H](C)c1noc(CN2CCCN(CCC(=O)N3CCc4ccccc43)CC2)n1 79022041 SZMLVISSRVZBKE-KRWDZBQOSA-N 413.522 2.264 0 40 HEAB O=C(Nc1ccc(Br)cn1)[C@H]1CCCN(C(=O)c2ccncc2O)C1 79054639 VGYUSPOLLCXJHO-NSHDSACASA-N 405.252 2.436 0 40 HEAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 84777490 KACKRJOSBANISA-FNHZYXHNSA-N 405.520 2.490 0 40 HEAB O=C(C[C@H]1C=CS(=O)(=O)C1)OCc1cc2c(cc1Br)OCCO2 89762015 WCLDSGGPAUNTBN-SNVBAGLBSA-N 403.250 2.212 0 40 HEAB COc1ccc(CN2CCN(C(=O)CCc3c(C)n[nH]c3C)CC2)c(OC)c1OC 95477440 OKBWIGAXBNKNTG-UHFFFAOYSA-N 416.522 2.329 0 40 HEAB CCn1nc(C)c(-c2cc(C(=O)N3CCN(CCc4ccncc4)CC3)n[nH]2)c1C 95480499 DJPQCXZFCVNQFU-UHFFFAOYSA-N 407.522 2.305 0 40 HEAB COc1ccc(S(=O)(=O)C2CCN(C(=O)c3ccc4[nH]nnc4c3)CC2)cc1 96099621 RHXGYLIHTLJVGQ-UHFFFAOYSA-N 400.460 2.045 0 40 HEAB Cn1nnc(-c2ccc(OCC(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)n1 96230832 YQEVEHWTFRDMKI-VMPITWQZSA-N 418.501 2.114 0 40 HEAB COc1ccc(CN2C[C@H]3CN(C(=O)c4ccc5c(c4)OCO5)CCN3C2=O)cc1 96269080 XJVCBSZGUYIEOV-QGZVFWFLSA-N 409.442 2.186 0 40 HEAB biogenic,in-vitro COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc1OC 96321901 JQLFUDQWHWMIMO-UHFFFAOYSA-N 408.501 2.138 0 40 HEAB CCS(=O)(=O)[C@](Cl)(I)[C@H](O)c1ccc(OC)cc1 96520204 PHHQVMCISIDMRU-GHMZBOCLSA-N 404.653 2.491 0 40 HEAB COc1cc(C(=O)N2[C@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cc(OC)c1OC 100128402 LNZQVSUOLJWECK-GJZGRUSLSA-N 401.463 2.101 0 40 HEAB O=C1[C@H]2CC=CC[C@H]2C(=O)N1CN1CCN(CCOc2ccc(Cl)cc2)CC1 102679568 ZCXSSIIYDDNCAT-KDURUIRLSA-N 403.910 2.245 0 40 HEAB CC[C@H](C(=O)N1CCC(C(=O)OC)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O 219093614 BIAASDCCQTXQOF-MRXNPFEDSA-N 416.927 2.296 0 40 HEAB CCc1ccc(OCCNC(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)cc1 223645308 XLRFGFNWEXFVOU-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB CC(C)C[C@H](NC(=O)[C@H]1CC[C@H](CN2NNc3ccccc3C2=O)CC1)C(=O)O 238937200 UDSVXEUWQPSIII-MPGHIAIKSA-N 402.495 2.396 0 40 HEAB O=C(CCc1nc(-c2cccc(F)c2)no1)N1CCc2nc3ccccn3c(=O)c2C1 238963134 YRQMFLMXVKDCAO-UHFFFAOYSA-N 419.416 2.401 0 40 HEAB Cc1noc(C)c1CCC(=O)N1CCC2(CC1)C[C@@H](O)[C@H](c1ccccc1)NC2=O 257203411 APXZUPNFEGWBFE-CTNGQTDRSA-N 411.502 2.455 0 40 HEAB CN(C)c1ncc2c(n1)[C@]1(CCN(C(=O)C3=NO[C@@H](c4ccccc4)C3)C1)COC2 306130570 JJWLEEWHIVORDX-GCJKJVERSA-N 407.474 2.061 0 40 HEAB COc1ccc(-c2nnc3n(c2=O)CC[C@@]32CCN(C(=O)Cc3ccccc3)C2)cc1 306142000 WMHHVCNGOZXKMA-XMMPIXPASA-N 416.481 2.430 0 40 HEAB O=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)c1ccc(Oc2nccs2)cc1 390832005 WOPDBGUUWGEMOF-AWEZNQCLSA-N 407.459 2.382 0 40 HEAB O=C(O[C@@H]1C(=O)N(c2cccnc2)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 409301959 DQFDPWDUQLLEBU-KDURUIRLSA-N 416.389 2.406 0 40 HEAB CCc1ccc(S(=O)(=O)N(CCCCCC(=O)O)[C@H]2CCS(=O)(=O)C2)cc1 575420150 GJRPNGICPGZZPI-INIZCTEOSA-N 417.549 2.072 0 40 HEAB O=C(Cc1ccc(Cl)cc1)N1C[C@@H](O)[C@](O)(CNCCc2ccccc2Cl)C1 585290183 NXLLHOGKCBBGHP-CTNGQTDRSA-N 423.340 2.302 0 40 HEAB CC(C)n1c(CCNC(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)nc2ccccc21 1547212429 TVMBFCFHCOVERP-GOSISDBHSA-N 419.485 2.417 0 40 HEAB biogenic CCn1c(=O)c2c(nc(SCC(=O)Nc3cccc(Cl)c3C)n2C)n(C)c1=O 887166 KCCGZSFYWBKTKJ-UHFFFAOYSA-N 421.910 2.146 0 40 HEAB O=C(COc1ccc2ccc(=O)oc2c1)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O 2134914 OJKUBXKLEAFYTL-SFHVURJKSA-N 422.393 2.171 0 40 HEAB biogenic O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)NC[C@H]1CCCO1 3278980 AWGYNGYCLHKORQ-GOSISDBHSA-N 406.442 2.386 0 40 HEAB Cc1ccc(NC(=O)[C@@H]2CC(=O)N=C(N3CCN(c4ccccc4F)CC3)N2)cc1 4914954 BXWRPFRFVGLYGK-SFHVURJKSA-N 409.465 2.139 0 40 HEAB COc1cc(OC)c(NC(=O)Cn2c(=O)n(C)c(=O)c3ccccc32)cc1Cl 5000110 KRRVADTZLFHWKS-UHFFFAOYSA-N 403.822 2.010 0 40 HEAB CN1CCN(NC(=O)CCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)CC1 5912720 GTFSSSYLKDIRHZ-NTCAYCPXSA-N 408.911 2.045 0 40 HEAB Cc1nnc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)s1 8038909 FBFKNLZDICFTDU-UHFFFAOYSA-N 406.942 2.481 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(O)c3)C2)cc1 8990330 HGTAPQWOJYIEKJ-HNNXBMFYSA-N 417.487 2.390 0 40 HEAB COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(C)s3)n2)cc1 9661029 WWCYJGYLXLLOPR-UHFFFAOYSA-N 405.501 2.267 0 40 HEAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN(C)C)c2ccc(C)cc2)cc1 10111408 BQICITCWJJEHDT-UHFFFAOYSA-N 419.547 2.267 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cccnc3Cl)CC2)cc1 11191695 TXJZODLRWCGKPO-UHFFFAOYSA-N 409.895 2.327 0 40 HEAB Cc1nccn1C[C@@H](C)C(=O)N1CCC2(CC1)C[C@]1(CO2)NC(=O)c2ccccc2N1 12085512 NUVXVZKHZHQWAS-WAIKUNEKSA-N 423.517 2.161 0 40 HEAB O=C1C[C@H](N2CCOCC2)C(=O)N1c1ccc(Br)cc1Br 12428441 LOCROEHKGPOJFQ-LBPRGKRZSA-N 418.085 2.176 0 40 HEAB O[C@H]1[C@H](NCc2ccc(OC(F)(F)F)cc2)[C@H]2CO[C@H](O2)[C@@H]1N1CCCCC1 12529600 OZAGHCICDXHSSN-HSFUPAIVSA-N 402.413 2.014 0 40 HEAB biogenic,in-vitro CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2C(F)(F)F)c2ccccc2O1 12975815 VVYFWMFRIZBIBV-AWEZNQCLSA-N 400.378 2.408 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCc1ccccc1 13040534 JGLICTWUPMTULT-FQEVSTJZSA-N 418.515 2.467 0 40 HEAB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(N)=O)c1 13061644 SHQZKTILRCECMB-JTQLQIEISA-N 412.851 2.180 0 40 HEAB C[C@@H]1CCc2c(sc(NC(=O)COCC(=O)O)c2C(=O)NCc2ccco2)C1 17087318 SYPSIPRSPXNOHM-LLVKDONJSA-N 406.460 2.436 0 40 HEAB O=C(O)c1ccc(-n2nnnc2SCC(=O)c2cc3ccccc3oc2=O)cc1 19853659 BUWDDAOVWQTMBF-UHFFFAOYSA-N 408.395 2.442 0 40 HEAB Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCN1CCOCC1 19891456 JGHIZXQPJIBIMS-UHFFFAOYSA-N 420.473 2.022 0 40 HEAB C[C@H](NC(=O)CN1CCN(Cc2ccc3c(c2)CCO3)CC1)c1ccc2c(c1)OCO2 22806478 NBUCWXJYVCVPGK-KRWDZBQOSA-N 423.513 2.345 0 40 HEAB Cc1cnc2c(S(=O)(=O)N3CCCN(CC(=O)NC(C)(C)C)CC3)cccc2c1 29384576 OQBLITNWZDIKNQ-UHFFFAOYSA-N 418.563 2.154 0 40 HEAB O=C(COCc1nc2ccccc2s1)NC[C@]1(N2CCOCC2)CCSC1 31939844 NBXREIBYQRJIIM-LJQANCHMSA-N 407.561 2.137 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2Cn1nc(C2CC2)n(C)c1=S 32803781 PDTVERXLFNSMGF-UHFFFAOYSA-N 407.565 2.489 0 40 HEAB CN(C)C(=O)[C@@H]1CN(C(=O)CCNC(=O)c2ccc(Cl)cc2)c2ccccc2O1 32810490 HIASLODSAIINHL-SFHVURJKSA-N 415.877 2.342 0 40 HEAB CCOC(=O)[C@@H]1CCCN(C(=O)[C@H](CCSC)NC(=O)COc2ccccc2)C1 33005261 HVEWZHXWVMABMF-AEFFLSMTSA-N 422.547 2.105 0 40 HEAB CC1(C)NC(=O)N(CCN2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)C1=O 40071635 KKHKUDPFHXYZLR-UHFFFAOYSA-N 413.305 2.082 0 40 HEAB O=C(NCCNS(=O)(=O)Cc1ccccc1)Nc1ccc(N2CCCC2=O)cc1 40103938 ZQGQZBSMSXLOHQ-UHFFFAOYSA-N 416.503 2.055 0 40 HEAB COc1c2c(c(S(=O)(=O)N(C)Cc3ccccc3)c3c1OCO3)CCN(C)C2 40309236 SZRASJWBXIVRGM-UHFFFAOYSA-N 404.488 2.233 0 40 HEAB biogenic CS(=O)(=O)c1ccc(NC(=O)c2cc(Br)ccc2-n2cnnn2)cc1 41098121 PLAZRSGGNFHFBN-UHFFFAOYSA-N 422.264 2.081 0 40 HEAB CCOCCN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)Cc2ccccc2)cc1 67896980 XGFBZUQDJWCBIW-NFBKMPQASA-N 412.486 2.165 0 40 HEAB biogenic,in-vitro Cc1ccc(NC(=O)CN(C)Cc2cnccn2)cc1S(=O)(=O)N1CCCCC1 72308260 RROFGWHWEHHIEG-UHFFFAOYSA-N 417.535 2.030 0 40 HEAB CCCCS(=O)(=O)N1CCC(C(=O)NC(C)(C)C(=O)NCC2CCCC2)CC1 89954830 DAZQVFHDOITAOE-UHFFFAOYSA-N 415.600 2.030 0 40 HEAB COC(=O)CCN1CCN(C(=O)COc2ccccc2OCC(F)(F)F)[C@@H](C)C1 95460252 GZFJVUPLQDMHDJ-AWEZNQCLSA-N 418.412 2.102 0 40 HEAB O=C(CC[C@H]1N=C(O)N(CCc2ccccc2)C1=O)NCc1nc2ccccc2[nH]1 95473424 ZQCVPWHOTHKLHO-GOSISDBHSA-N 405.458 2.327 0 40 HEAB CC(C)CN1[C@H]2CCN(C(=O)[C@H]3CCCO3)CC[C@@H]2Oc2ccccc2S1(=O)=O 96263902 XRJBXKAXPAOGIT-JENIJYKNSA-N 422.547 2.264 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCc3cccnc3)CC2)cc1 101500814 AHHBGWIEDYSIAD-MAEOIBBWSA-N 417.531 2.491 0 40 HEAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 222666065 CJOWIUKHHMNIAZ-HNNXBMFYSA-N 404.488 2.410 0 40 HEAB COc1ccc(N([C@@H](C)C(=O)NCCOc2ccccc2OC)S(C)(=O)=O)cc1 223696976 XZDZBECIRMXBEQ-HNNXBMFYSA-N 422.503 2.054 0 40 HEAB Cc1nccn1-c1ccc(CNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1 223707979 YHACSXQVPQHCKG-UHFFFAOYSA-N 405.501 2.063 0 40 HEAB CCOc1cccc(N(CC(=O)Nc2nnc(SCC)s2)S(C)(=O)=O)c1 225431170 UIZCUJBKMHMBRP-UHFFFAOYSA-N 416.550 2.454 0 40 HEAB Cc1noc(-c2ccn3c(CNC(=O)c4cncc(Br)c4)nnc3c2)n1 225746142 DTNPPYKXOLSFNJ-UHFFFAOYSA-N 414.223 2.175 0 40 HEAB Cc1nn(C)c(C)c1CCC(=O)N1[C@H]2CC[C@H]1c1cnc(N3CCC[C@@H](O)C3)nc1C2 248043984 OYWCSWXGZLBVLV-FVJLSDCUSA-N 424.549 2.009 0 40 HEAB COCCOc1cc(CN2CC[C@@](O)(CN3CCC(F)(F)CC3)C2)ccc1OC 257210629 BVNABARWBSWBMJ-HXUWFJFHSA-N 414.493 2.388 0 40 HEAB O=C(CCCNc1ncccn1)N1CCC[C@](O)(CN2CCC(F)(F)CC2)CC1 257297626 RIECRMCLKGCMDK-LJQANCHMSA-N 411.497 2.143 0 40 HEAB COC(=O)COc1ccccc1/C=C1\SC(=O)N(CC(=O)NCC(C)C)C1=O 409215048 ZIQXNGROQIKXCV-NVNXTCNLSA-N 406.460 2.047 0 40 HEAB Cn1cc(-c2nccnc2CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cn1 670879726 LJTCUALXVONVMK-UHFFFAOYSA-N 413.381 2.254 0 40 HEAB O=C([C@H]1CCCN1S(=O)(=O)c1ccccc1)N1CCO[C@@H](Cc2ccccc2)C1 678972192 XAYGFAFUINMWPE-PZJWPPBQSA-N 414.527 2.310 0 40 HEAB C[C@@H](NC(=O)c1cccc2nc(CO)[nH]c12)c1ccc(OCC(=O)NC2CC2)cc1 1596451612 SGTCKULPXAQGRX-CYBMUJFWSA-N 408.458 2.204 0 40 HEAB O=C(NCCN1CCOCC1)c1cnn2c(-c3ccccc3)cc(C(F)F)nc12 1615058123 XWDKUQVSZVTKLV-UHFFFAOYSA-N 401.417 2.396 0 40 HEAB Cc1nc(O)nc(O)c1CCC(=O)N1CCOC[C@@H]1c1ccc(Br)cc1 1640990663 QLULIABUOUXXIC-OAHLLOKOSA-N 422.279 2.491 0 40 HEAB COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3onc4c3CCCC4)C2)n1 1888906723 ZHKAHSIMXSYFFI-UHFFFAOYSA-N 406.442 2.483 0 40 HEAB COC(=O)c1ccc(C(=O)c2ccc(C(=O)OC)c(C(=O)OC)c2)cc1C(=O)OC 823263 OUEIZKCLBQUBND-UHFFFAOYSA-N 414.366 2.064 0 40 HEAB CC[C@@H](C(=O)NCCC(C)C)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N 4161186 NVWDDVIEVARUDN-ZDUSSCGKSA-N 421.523 2.001 0 40 HEAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1CCc1ccccc1 5347776 JSQZOXIEVZJZGM-CMCWBKRRSA-N 419.456 2.295 0 40 HEAB COc1ccc(CNC(=O)COC(=O)c2sc3nc(C)[nH]c(=O)c3c2C)cc1 6587135 BGIBWVXIGQHQIZ-UHFFFAOYSA-N 401.444 2.083 0 40 HEAB COC(=O)[C@H](CC(C)C)NC(=O)COC(=O)c1ccccc1NC(=O)c1ccco1 7481969 GVLLIRSHWNYOCU-INIZCTEOSA-N 416.430 2.393 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)o2)cc1 8180890 RAEZMYRUYPNKDA-UHFFFAOYSA-N 408.436 2.254 0 40 HEAB CSCC[C@H](NC(=O)[C@@H](NC(=O)N1CC(O)=Nc2ccccc21)C(C)C)C(=O)O 8994698 RFXLXLCHMHWVPK-BBRMVZONSA-N 422.507 2.151 0 40 HEAB biogenic Cc1nnc(NC(=O)CSc2nnc(NC(=O)COc3ccccc3)s2)s1 9366937 ZLZPAXZKFLFDGW-UHFFFAOYSA-N 422.517 2.446 0 40 HEAB CS(=O)(=O)NC1CCN(CC(=O)N(Cc2ccccc2)c2ccccc2)CC1 11153854 YGIDYOMTUCMMMR-UHFFFAOYSA-N 401.532 2.233 0 40 HEAB Cn1c(CNC(=O)[C@H]2CCCO2)nc2cc(NC(=O)COc3ccccc3)ccc21 13693247 IEKNBLMAZJKNAD-LJQANCHMSA-N 408.458 2.386 0 40 HEAB O=S(=O)(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 13950127 RWXJMHPHOGKUBJ-UHFFFAOYSA-N 420.965 2.238 0 40 HEAB CCc1cc(=O)n(CC(=O)Nc2ccc(NC(C)=O)cc2)c(-n2nc(C)cc2C)n1 17317058 SCIIFWCWHSJREC-UHFFFAOYSA-N 408.462 2.205 0 40 HEAB CCc1nc2sc([C@H](c3ccc(OC)c(OC)c3)N3CCN(C)CC3)c(O)n2n1 22577961 IEIKADSIFMKZSW-KRWDZBQOSA-N 417.535 2.413 0 40 HEAB COc1ccc(O[C@@H](C)C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1 23023656 BTOCALSYPDIWRV-AWEZNQCLSA-N 404.488 2.302 0 40 HEAB CC(C)C[C@@H](NC(=O)c1cc(Cl)ccn1)C(=O)N1CCN(c2ncccn2)CC1 30057620 MZVXORVBGJBZCH-QGZVFWFLSA-N 416.913 2.018 0 40 HEAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)NCCC/C(=N/O)c1ccccc1 30796316 KALWVPLRZIWHFL-QOMWVZHYSA-N 422.485 2.318 0 40 HEAB CC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1 33222185 VVDQJZAANMGZBE-UHFFFAOYSA-N 421.607 2.467 0 40 HEAB Cc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1 34857582 BFESKWVMWCLYJD-UHFFFAOYSA-N 409.458 2.218 0 40 HEAB O=C(Nc1ccc(OCc2ccc(S(=O)(=O)N3CCOCC3)o2)cc1)C1CC1 36354645 NFDDIDITGQFLSL-UHFFFAOYSA-N 406.460 2.228 0 40 HEAB O=C(CNc1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)c2cccs2)CC1 39992484 HEPSXKKPZCBVPC-UHFFFAOYSA-N 409.414 2.466 0 40 HEAB CC1CCN(S(=O)(=O)NC[C@@H](c2ccccc2Cl)N2CCOCC2)CC1 46407343 CICRQNWMTXTFEO-SFHVURJKSA-N 401.960 2.280 0 40 HEAB COc1ccccc1CNC(=O)Cn1ncn2nc(-c3ccc(F)cc3)cc2c1=O 51316926 VQVZHBSRGUHEIX-UHFFFAOYSA-N 407.405 2.022 0 40 HEAB COc1ccc(CCCNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1OC 65086218 CCMQLGWESSJPAQ-UHFFFAOYSA-N 406.504 2.317 0 40 HEAB COc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)cc1OC 71283852 SSRLSGAUYAHZAR-ZIAGYGMSSA-N 405.476 2.042 0 40 HEAB CCc1ccc(N2CCN(C(=O)CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)CC2)cc1 72303408 CZSGGROXGFVUPY-GAJHUEQPSA-N 412.534 2.398 0 40 HEAB COc1cccc(OCCNC(=O)COC(=O)c2ccc(OC(F)F)c(N)c2)c1 89471370 VVZXDHHUASSSKW-UHFFFAOYSA-N 410.373 2.231 0 40 HEAB CC(C)[C@@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)NC[C@H]1CCCO1 95476149 XHUCONGTXLYVJW-RTBURBONSA-N 422.957 2.491 0 40 HEAB COc1cccc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3ccc5c(c3)OCO5)[C@@H]4C2=O)c1 108234043 MXGQEFBWBJFCKR-CFKGEZKQSA-N 420.421 2.349 0 40 HEAB COC(=O)c1cc(S(=O)(=O)Nc2ccc(N3CCN(C)CC3)cc2)ccc1C 223825048 UAUYEKGDNBRZIA-UHFFFAOYSA-N 403.504 2.334 0 40 HEAB Nc1nc(CCC(=O)N2CCC[C@](O)(CN3CCc4ccccc4C3)CC2)cs1 257225992 FIRUYBLWXBAEIR-JOCHJYFZSA-N 414.575 2.460 0 40 HEAB Cc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(CN4CCCC4)cc3)C2)ncn1 257324497 WOXVWHIAAAEVMA-DEOSSOPVSA-N 423.561 2.484 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCCOc1ccccc1Cl)O2 260846168 IVXZTIHFSYOYSR-GOSISDBHSA-N 424.906 2.371 0 40 HEAB CCOC(=O)c1ccc(NC(=O)C[S@@](=O)CC(=O)Nc2ccc(C)cc2)cc1 526835582 XAHDQWBHZYQVDU-NDEPHWFRSA-N 402.472 2.498 0 40 HEAB Cc1cncc(C(=O)N2CCn3cc(CC(=O)NCc4cccnc4)nc3[C@@H]2C)c1 585097764 ODSGRZVIHZZJDK-INIZCTEOSA-N 404.474 2.057 0 40 HEAB Cc1cc(C)nc(N2CC[C@H]3[C@H](CC(=O)NCCC4CCOCC4)OC[C@H]3C2)n1 585109250 FHHCXPUJMJDCAT-AQNXPRMDSA-N 402.539 2.258 0 40 HEAB COc1ccc(-c2nn3c(nc2=O)-c2cccc(C)c2N[C@]32CCS(=O)(=O)C2)cc1 585152412 ACQQXFJDVQAGNP-OAQYLSRUSA-N 424.482 2.186 0 40 HEAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)NC2COC2)C12CCN(CC1CC1)CC2 1549166929 KOJQIGYHGQTCRT-NRFANRHFSA-N 411.546 2.394 0 40 HEAB Cc1cnc(OC[C@]23CCC[C@@H]2CN(S(=O)(=O)c2cn(C(C)C)cn2)C3)nc1 1888876317 VUKQXLXBUJZTHX-VQIMIIECSA-N 405.524 2.432 0 40 HEAB O=S(=O)(C1CCCCC1)N1CC[C@@H](COc2ccc3nnc(C4CC4)n3n2)C1 1888888479 WYHCKVYZCNPONW-CQSZACIVSA-N 405.524 2.365 0 40 HEAB O=C([C@@H]1CN(c2ncc(Br)cc2Cl)CCO1)N1CCSCC1 1888914297 LMSSUBOBLVQPHP-LBPRGKRZSA-N 406.733 2.278 0 40 HEAB Cc1nc2ccccc2n1CCC(=O)NC[C@]1(O)CCCN(c2ccc(F)cn2)C1 2037880190 OOYQAMGTEDJOGG-JOCHJYFZSA-N 411.481 2.417 0 40 HEAB CC(=O)Oc1ccccc1-c1nc2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2n1 1190098 NINKTKRXPFKDDN-MFOYZWKCSA-N 407.407 2.020 0 40 HEAB O=C(Nc1nnc(-c2ccccc2)o1)c1cccc(S(=O)(=O)N2CCOCC2)c1 3319814 LQUIGTFRVPKYRG-UHFFFAOYSA-N 414.443 2.010 0 40 HEAB Cc1c(C)n2c3c(=O)n(CCN4CCCCC4)c(=O)n(C)c3nc2n1C1CCCC1 5252182 LGEDWYHNZRLCNM-UHFFFAOYSA-N 412.538 2.367 0 40 HEAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)NC2CCCCCC2)C1=O 5263389 QHEHPDJNKSNWSV-JOCHJYFZSA-N 415.490 2.454 0 40 HEAB O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](C(=O)O)c1ccccc1 6909400 UJBMHCCYDWVSNI-LJQANCHMSA-N 409.442 2.192 0 40 HEAB biogenic CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NC)cc1 8056990 PCAGRVLXXBUTBA-KSSFIOAISA-N 403.504 2.378 0 40 HEAB CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1nonc1NC(C)=O 9877419 LEGFJLPDLCNDSR-UHFFFAOYSA-N 405.415 2.176 0 40 HEAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC(C)C)cc1OC 15228213 XFIKYYCWBVLWIR-UHFFFAOYSA-N 420.531 2.462 0 40 HEAB Cn1c(=O)c2c(SCC(=O)Nc3ccccc3)nc(C(C)(C)C)nc2n(C)c1=O 15280800 YGBKSFBVXLQKPN-UHFFFAOYSA-N 413.503 2.056 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(c3nnc4ccccn34)CC2)cc1 15333516 KKLPOJKOLRYFLV-UHFFFAOYSA-N 414.487 2.474 0 40 HEAB Cc1cccc(N2CCN(C(=O)c3ccc(CCNS(C)(=O)=O)s3)CC2)c1 16297772 ORASWLFXGJNLFN-UHFFFAOYSA-N 407.561 2.111 0 40 HEAB NS(=O)(=O)c1ccc(CNC(=O)Cc2csc(Nc3ccccc3)n2)cc1 16850055 GZHJFMSKWQGODN-UHFFFAOYSA-N 402.501 2.393 0 40 HEAB O=C([C@@H]1CCCO1)N1CC[C@H](c2nc(O)c3c(n2)CN(C2CCCCC2)CC3)C1 19014894 ZEAJTFDOYZDYTO-KXBFYZLASA-N 400.523 2.368 0 40 HEAB Cc1cc(C)n(CC(=O)Nc2ccc3c(c2)nc(CN2CCCCC2)n3C)c(=O)n1 19572417 BHLNJLLBZXTDOW-UHFFFAOYSA-N 408.506 2.371 0 40 HEAB COc1cccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(F)cc3F)=C2)c1 20219991 GMWULGDFRGKLOH-UHFFFAOYSA-N 407.398 2.475 0 40 HEAB O=C(CCNC(=O)c1ccc(F)cc1F)NCc1ccc(CN2CCOCC2)cc1 21400417 RQLVWWGGCXVGOH-UHFFFAOYSA-N 417.456 2.233 0 40 HEAB O=C(CN1CCN(Cc2ccccn2)CC1)NCc1ccccc1OC(F)(F)F 22134237 JFNQSJPWHJBIKR-UHFFFAOYSA-N 408.424 2.414 0 40 HEAB CC[C@@H](CN1CCN(C)CC1)NC(=O)Cc1c(C)nc(-c2ccccc2)nc1OC 22863803 OAMBABBMLQOYSO-IBGZPJMESA-N 411.550 2.145 0 40 HEAB CCCCNC(=O)CN1CCN(CC(=O)Nc2cc(C)c(Cl)cc2OC)CC1 23324183 NRRADNGQXZROBJ-UHFFFAOYSA-N 410.946 2.129 0 40 HEAB C=C1c2ccccc2C(=O)N1CC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1 25077229 CYXGJTJHUBZIGF-UHFFFAOYSA-N 420.469 2.023 0 40 HEAB CSc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccc3F)CC2)s1 27913138 WQBVHZFYJWJTHZ-UHFFFAOYSA-N 409.512 2.467 0 40 HEAB O=C([C@H]1COc2ccccc2O1)N(Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1 32594212 VXDWYMLBYQJWFR-QFBILLFUSA-N 405.447 2.181 0 40 HEAB O=C(CCc1ccc(F)cc1)NCc1ccccc1CS(=O)(=O)N1CCOCC1 32843607 IYHJRQMCMWXCQH-UHFFFAOYSA-N 420.506 2.237 0 40 HEAB O=C(NCCC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1)c1ccco1 32912012 LEBIUWIKWSXJMA-UHFFFAOYSA-N 404.854 2.429 0 40 HEAB COc1ccc(C(=O)NC2CCC(O)CC2)cc1S(=O)(=O)N1CCCC[C@@H]1C 32958350 IYSPZWQDORMXAD-OOHWJJMZSA-N 410.536 2.292 0 40 HEAB O=C(COc1ccccc1F)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O 49951207 LYBMCJPZXDKJEC-MHWRWJLKSA-N 401.419 2.452 0 40 HEAB Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)NCCS(C)(=O)=O 56880655 XOVWHROCZGUSGG-UHFFFAOYSA-N 404.319 2.499 0 40 HEAB CCS(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(CN3CCCCC3)cc2)C1 58050146 PUIRUJZEIFZPJT-FQEVSTJZSA-N 407.580 2.350 0 40 HEAB CCc1ccccc1N1C[C@@H](C(=O)NCc2c(C)nc3c(c2C)c(=O)[nH]n3C)CC1=O 72285516 XCVZYZNLUXXYTB-INIZCTEOSA-N 421.501 2.110 0 40 HEAB CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCCc3ccccc3)cc2)CC1 95482172 UXJBTOORGJKKQS-UHFFFAOYSA-N 415.559 2.126 0 40 HEAB COc1ccc(/C=c2/sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)c(OC)c1 95959924 KDJNCTCUNMGKOV-LGEORROZSA-N 423.450 2.228 0 40 HEAB COc1ccc2cnn(CC(=O)N[C@@H](C)c3nc4ccccc4n3C)c(=O)c2c1OC 96230882 HTKCJXUIXZWQOL-ZDUSSCGKSA-N 421.457 2.178 0 40 HEAB CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H]2c3ccccc3[C@H](NC(C)=O)[C@H]2C1 96268338 BWJMYRMPCRFETE-MLCQCVOFSA-N 405.498 2.167 0 40 HEAB COc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1Cl 102284183 WISPFMUMSCIFSH-BETUJISGSA-N 408.838 2.006 0 40 HEAB COc1ccc(CNC(=O)[C@@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 220211107 TZAGLSUEDREETA-CQSZACIVSA-N 422.503 2.183 0 40 HEAB COc1ccc(C)cc1N([C@H](C)C(=O)NCCN(C)c1ccccc1)S(C)(=O)=O 220345631 QRQMAYFVWAZOLV-QGZVFWFLSA-N 419.547 2.411 0 40 HEAB Cc1nccn1-c1ccc(CNC(=O)[C@@H](c2ccccc2)N(C)S(C)(=O)=O)cc1 223387599 FSLYHGQYZZOSLB-HXUWFJFHSA-N 412.515 2.430 0 40 HEAB COC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1 223839638 VNKKIIKLPLEQGV-UHFFFAOYSA-N 403.504 2.334 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(OC)cc3)no2)c1 223908687 XJOSYGOGHUEAQZ-UHFFFAOYSA-N 417.443 2.353 0 40 HEAB COc1ccc(S(=O)(=O)NCCOc2ccc(F)cc2)cc1N1CCCC1=O 224378318 PIWQLNQXFFLNJB-UHFFFAOYSA-N 408.451 2.318 0 40 HEAB Cc1ccc2c(c1)C(=O)C[C@]1(CCC(=O)N([C@@H](C)C(=O)N3CCC[C@@H](O)C3)CC1)O2 248341302 WEEAWYGVBLVQED-YGKZAACZSA-N 414.502 2.083 0 40 HEAB CCOC(=O)[C@@H]1CCCN([C@H]2CC(=O)N(c3cccc(OC(F)(F)F)c3)C2=O)C1 250656532 BTJWVOLOSWVMEX-DOMZBBRYSA-N 414.380 2.492 0 40 HEAB C[C@H]1CCCN(CCCNC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)C1 260793509 KMWJQHMSMKTWAJ-DLBZAZTESA-N 411.568 2.088 0 40 HEAB Cn1nccc1C(=O)N1C[C@@H]2[C@@H](C1)c1cc(-c3ccc(F)nc3)ccc1S2(=O)=O 306127638 GDYQLPGMYWLGBC-MAUKXSAKSA-N 412.446 2.017 0 40 HEAB Nc1nsc(N2CCN(S(=O)(=O)c3ccc4c(c3)Cc3ccccc3-4)CC2)n1 532867823 DOFMLIJPVBHBAB-UHFFFAOYSA-N 413.528 2.202 0 40 HEAB CN(C)CCN1C[C@@H](c2ccccc2)[C@]2(CN(C(=O)Cc3ccccc3)CCO2)C1=O 585106628 CZFKQQCFUBGHDH-WIOPSUGQSA-N 421.541 2.014 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H](O)c2cc(-c3ccco3)cs2)cc1C(N)=O 1775972381 YPPSJXMQJSXVRS-AWEZNQCLSA-N 422.484 2.128 0 40 HEAB Cc1ncnc(N(C)[C@H]2CCCN(S(=O)(=O)c3ccc4oc(O)nc4c3)C2)c1F 1888913516 PCXORJGSCUGZLO-LBPRGKRZSA-N 421.454 2.060 0 40 HEAB Cc1nc([C@H]2CC[C@@H](O)[C@H](NC3CCN(C)CC3)C2)n(-c2nc3ccccc3[nH]2)n1 2332241652 SKDXVIDAFZNIQC-CWFSZBLJSA-N 409.538 2.133 0 40 HEAB CC(C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)O 1576117 UQGCYZMRZVUJAC-MOPGFXCFSA-N 414.458 2.455 0 40 HEAB NC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CCCC2 3069128 RQPDFQKOXZLXJP-UHFFFAOYSA-N 414.516 2.432 0 40 HEAB COc1ccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 3207473 OMUOWZHYXWUCMD-NYYWCZLTSA-N 402.472 2.368 0 40 HEAB COC(=O)c1cc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc(C(=O)OC)c1 3565689 DJOSZEUOWRAPHW-UHFFFAOYSA-N 424.409 2.275 0 40 HEAB CCCNC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12 4272529 YCVPEUTWQIPJPE-UHFFFAOYSA-N 419.547 2.344 0 40 HEAB COCCNC(=O)CN(C(=O)Cn1nnc2ccccc21)c1ccc(F)c(Cl)c1 4411275 PTXRHIMUNGDHDW-UHFFFAOYSA-N 419.844 2.020 0 40 HEAB CCCCNC(=O)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1 4519634 QIYVTPYTPRKZSM-MRXNPFEDSA-N 412.508 2.435 0 40 HEAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1)c1ccc(Cl)cc1 4555481 HRDVQTSRSFLJPB-OAHLLOKOSA-N 400.818 2.259 0 40 HEAB CC(=O)c1cccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 5002193 PVMZMUGSMNKZKF-UHFFFAOYSA-N 404.444 2.065 0 40 HEAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2)C(=O)NC1CC1 5253027 INIKEFNUKVDWGN-UHFFFAOYSA-N 405.501 2.107 0 40 HEAB Cc1c(NC(=O)COC(=O)c2n[nH]c3ccccc23)c(=O)n(-c2ccccc2)n1C 6516712 SAQBIJVDCCWMSP-UHFFFAOYSA-N 405.414 2.156 0 40 HEAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@@H](C)Oc1ccccc1)n2CC 6653705 YXHVXZLSTFNUTQ-CQSZACIVSA-N 414.462 2.217 0 40 HEAB COc1cc2c(cc1OC)[C@H](c1c(O)nc(O)n(CCc3ccccc3)c1=O)NCC2 8768495 QFFQAYQQNZVEGK-HXUWFJFHSA-N 423.469 2.150 0 40 HEAB biogenic CN1CCN(c2ncc3c(=O)n(CCc4c[nH]c5ccc(F)cc45)ccc3n2)CC1 9290413 SGHRCKGWYOIUSO-UHFFFAOYSA-N 406.465 2.406 0 40 HEAB COC(=O)[C@H](CC(C)C)NC(=O)C[C@@H](C)CC(=O)N1CCN(c2ccccc2)CC1 9601519 LMQWGZFYBIDBLC-QUCCMNQESA-N 417.550 2.455 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CN1C(=O)NC2(CCCC2)C1=O 9605266 GFGABZSTJAZFEE-UHFFFAOYSA-N 409.490 2.312 0 40 HEAB O=C(/C=C/c1ccsc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9672123 RUGSTXAQGZFHAB-DAFODLJHSA-N 420.512 2.066 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1C 9952904 YVHUNJIWBXBYIQ-UHFFFAOYSA-N 419.455 2.127 0 40 HEAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C=O)CC3)ccc2Cl)c1 10112079 VRONKTVFENNSDQ-UHFFFAOYSA-N 421.906 2.363 0 40 HEAB Cc1cccc(Cn2c3c(=O)n(C)c(=O)n(C)c3n3c(-c4ccccc4)nnc23)c1 10968673 FOEKMKQUCJCYNF-UHFFFAOYSA-N 400.442 2.105 0 40 HEAB O=C(CCc1ccccc1)NCCCS(=O)(=O)N1CCN(c2ccccc2)CC1 11027505 BSYBNFMBVVHEMG-UHFFFAOYSA-N 415.559 2.278 0 40 HEAB Cc1cc(NC(=O)CCn2[nH]c(=O)c3ccccc3c2=O)ccc1N1CCCC1=O 11746686 OKDQFAGXONDXRO-UHFFFAOYSA-N 406.442 2.154 0 40 HEAB COc1ccc(-c2cc3nc([C@@H](C)NC(=O)COC[C@H]4CCCO4)nn3cn2)cc1 12085116 UATDZQLLICPASF-RHSMWYFYSA-N 411.462 2.173 0 40 HEAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H]3CCC[C@@H](C)[C@H]3C)c2)CC1 12858415 UKUMXDSLARUORL-QINHECLXSA-N 421.563 2.094 0 40 HEAB CC(C)Cc1noc(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)n1 12887139 ZMSOIMYFVUCADN-UHFFFAOYSA-N 404.945 2.490 0 40 HEAB C[C@@H](OC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)NC12CC3CC(CC(C3)C1)C2 12938836 QSBMJPOMVKITNT-ZJRYTYELSA-N 423.513 2.493 0 40 HEAB CCOCCCNc1nnc(SCC(=O)NC[C@@H]2COc3ccccc3O2)s1 12980705 GTYPXESQLGGHBQ-CYBMUJFWSA-N 424.548 2.425 0 40 HEAB CC(=O)Nc1ccc(NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)cc1 13693378 VPXGUCBLXCKVIQ-INIZCTEOSA-N 416.503 2.332 0 40 HEAB CN(C(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1)[C@H]1CCS(=O)(=O)C1 14240651 QKUDJBQITHSGBJ-SFHVURJKSA-N 410.499 2.253 0 40 HEAB Cc1ccc(O[C@@H](C)C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1 16180052 QBHGJWMLPOJKJU-INIZCTEOSA-N 412.515 2.176 0 40 HEAB Cc1cc2nc(C[C@@H](NC(=O)c3ccc(C)n(C)c3=O)c3ccccc3)cc(O)n2n1 19131736 UPKRABFWZPTKCB-LJQANCHMSA-N 417.469 2.464 0 40 HEAB CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCOCC1 19499626 LYJLOHJOQDRJMA-SFHVURJKSA-N 412.494 2.090 0 40 HEAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCOCC3)cc2c1 19519906 OKOHPDOIPXRGPL-HXUWFJFHSA-N 424.505 2.450 0 40 HEAB Cc1nc(C2CCN(C(=O)C(C)(C)O)CC2)ncc1C(=O)NCc1ccc(F)cc1 19763931 GNFJCWRLQRCVHT-UHFFFAOYSA-N 414.481 2.331 0 40 HEAB C[C@H](CS(=O)(=O)c1ccc(Br)cc1)N1CCC2(CC1)OCCO2 19826918 YNZRSCJQOZWRCR-CYBMUJFWSA-N 404.326 2.450 0 40 HEAB COc1ccc([C@@H](C)NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 20489493 RFMKQJSNJKJMOD-CQSZACIVSA-N 422.503 2.356 0 40 HEAB C[C@H]1C(=O)N(CC(=O)N(C)C[C@H]2COc3ccccc3O2)C(=O)N1c1ccccc1 22613829 ZXZITXMKVGCROC-RDJZCZTQSA-N 409.442 2.142 0 40 HEAB COc1cccc(OCCOC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)c1 23224718 BEQUTUGOIHZQOT-HXUWFJFHSA-N 404.482 2.413 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccco2)n1CC(N)=O 23348100 MAUWFXRXXGBPBD-UHFFFAOYSA-N 421.866 2.416 0 40 HEAB Nc1c(Cl)cccc1C(=O)OCC(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1 24536454 PJIBNLUUTVJHID-CQSZACIVSA-N 420.874 2.423 0 40 HEAB Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCNS(=O)(=O)c1cccc(Cl)c1 30843170 QQYVFXVFNAHMQN-UHFFFAOYSA-N 419.890 2.407 0 40 HEAB CC(=O)Nc1ccc(NC(=O)C(=O)NCC(=O)Nc2ccc(C)c(Cl)c2)cc1 33668600 OILWLIVKSRMRSR-UHFFFAOYSA-N 402.838 2.300 0 40 HEAB COc1ccc(C2=NC3(CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)NC2=O)cc1 35432286 HNHYUFGFZMEIIV-UHFFFAOYSA-N 422.441 2.367 0 40 HEAB Cc1c(S(=O)(=O)NC[C@H](C)Cn2ccc(C(F)(F)F)n2)cnn1C(F)F 36614942 PJJYVQASCBEWSD-QMMMGPOBSA-N 401.361 2.417 0 40 HEAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)Nc2nc[nH]n2)c1 39976606 MFBALWMFEXTJGS-UHFFFAOYSA-N 401.448 2.199 0 40 HEAB COC(=O)c1ccc(CNC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)cc1 39978432 MFRJZLWEJDUIBB-ZDUSSCGKSA-N 402.472 2.114 0 40 HEAB O=C(C1CC1)N1CCN(C(=O)[C@@H]2CCCN(c3ncccc3C(F)(F)F)C2)CC1 40107236 HNKLFTLROGUSQG-OAHLLOKOSA-N 410.440 2.398 0 40 HEAB CC(C)c1ccc(SCC(=O)NCCS(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 40121179 DNTBECGVIJQSEH-HOTGVXAUSA-N 414.593 2.457 0 40 HEAB CCCCc1cc(=O)oc2c(C)c(OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)ccc12 40267574 NZOOCXJNQGBJMM-INIZCTEOSA-N 421.515 2.468 0 40 HEAB Cn1c(C(F)(F)F)nc2cc(NC(=O)C(=O)NC[C@@H](O)c3ccc(O)cc3)ccc21 40286658 KXIXRFHBUHYNGF-OAHLLOKOSA-N 422.363 2.086 0 40 HEAB NC(=O)[C@H]1CC(C(=O)OCc2csc(-c3ccccn3)n2)=NN1c1ccccc1 44939279 LHNJDXFLJJAMNO-QGZVFWFLSA-N 407.455 2.369 0 40 HEAB COC(=O)c1ccc(N2CCCC2)c(NC(=O)NCc2cccnc2-n2cncn2)c1 48290269 HKCUBAGWWSNABE-UHFFFAOYSA-N 421.461 2.371 0 40 HEAB NC(=O)[C@@H]1CN(C(=O)c2cccnc2Sc2ccc(Br)cc2)CCO1 58428147 KTYJVBNPEYRJBT-AWEZNQCLSA-N 422.304 2.322 0 40 HEAB CCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 59444166 ISNBAWRYCLWLHU-UHFFFAOYSA-N 408.476 2.044 0 40 HEAB CCN(CC)[C@H](C(=O)NC1CCN(S(=O)(=O)C(F)(F)F)CC1)c1ccccc1 79070779 JDSQWUMITLOILU-INIZCTEOSA-N 421.485 2.500 0 40 HEAB COC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)cc1 89404683 OICRRGWFKLCFGZ-SFHVURJKSA-N 420.425 2.056 0 40 HEAB CC(=O)c1cccc(S(=O)(=O)NCc2ccccc2CN2CCC(O)CC2)c1 95462010 FCUVOLFTYDLHGC-UHFFFAOYSA-N 402.516 2.324 0 40 HEAB O=C(C[C@@H]1N=C(O)N(CCc2ccccc2)C1=O)Nc1ccc(Cn2cncn2)cc1 95476587 WTFFBKZIZQCRTA-IBGZPJMESA-N 418.457 2.023 0 40 HEAB Cc1ccc(CNC(=O)c2cn(-c3nc(CN4CCOCC4)c4ccccn34)cn2)o1 96267064 BZRKHXGUFDDENC-UHFFFAOYSA-N 420.473 2.184 0 40 HEAB CC[C@@H](NC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1ccc(S(C)(=O)=O)cc1 225424569 AJBBPCGRTQOVMU-GOSISDBHSA-N 424.544 2.222 0 40 HEAB CCN1C(=O)[C@H]2[C@H](C1=O)[C@](Cc1ccc(O)cc1)(C(=O)OC)N[C@H]2c1ccccc1C 245229664 CSISWKHZIPHEHU-CMCWBKRRSA-N 422.481 2.121 0 40 HEAB Cc1ccc(=O)n(CC(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4N[C@@H]3Cc2ccccc2)n1 257225132 FEZRSGQWDBKDSU-FPFQSLQCSA-N 406.530 2.295 0 40 HEAB O=C(N[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O)c1cccc(OCCN2CCCC2)c1 257234937 GVRGPEHUNCBOJW-YPAWHYETSA-N 401.551 2.269 0 40 HEAB O=C([C@H](CO)c1ccccc1)N1C[C@]2(F)CN(Cc3ccccc3)C(=O)[C@]2(F)C1 306126515 DYCLVILAADSRRC-STZQEDGTSA-N 400.425 2.064 0 40 HEAB Cc1nn(CC(F)(F)F)c(C)c1[C@H](C)C(=O)Nc1cnn(CC(=O)NC2CC2)c1 538675508 ORGQHDWXJJYUKH-JTQLQIEISA-N 412.416 2.280 0 40 HEAB CN1c2cc(F)c(NS(=O)(=O)c3ccc(Cl)s3)cc2N(C)S1(=O)=O 575612341 LTVOTUJKGHOIDG-UHFFFAOYSA-N 411.889 2.472 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H](O)c1ccc(-c2ccco2)cc1 585148115 KELYAKVNIDNBPZ-QGZVFWFLSA-N 408.410 2.141 0 40 HEAB Cc1cc(C)n(-c2cc(N3C[C@H]4CN(C(=O)c5c(C)noc5C)C[C@H]4C3)ncn2)n1 585615901 NLEVCYVEUPLMGV-CALCHBBNSA-N 407.478 2.092 0 40 HEAB CCS(=O)(=O)N1CCC([C@H](C)N(C)C(=O)Nc2cn(C)nc2C(F)F)CC1 1675657899 KMFPUPAYEVPULF-NSHDSACASA-N 407.487 2.272 0 40 HEAB O=C(NC1CCCCCC1)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 3437406 HRLXBJBQWJHTFQ-KRWDZBQOSA-N 408.520 2.450 0 40 HEAB COc1cc([C@H]2N[C@@H](C(=O)O)CS2)ccc1OC(=O)c1ccc2c(c1)OCO2 4554642 GMVHVIPCXLCLQP-PXAZEXFGSA-N 403.412 2.431 0 40 HEAB COc1ccc(N2C(=O)NC(=O)[C@@H](Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1 4602947 KDQGHJZBGQPPOD-OAHLLOKOSA-N 414.414 2.163 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc2c(c1)CCC2 5615532 YDYQXYLSNRIHJU-UHFFFAOYSA-N 404.488 2.452 0 40 HEAB CCn1c(CN2CCC[C@H](C)C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 6908103 NCOQCEAQLYOWIY-INIZCTEOSA-N 406.552 2.309 0 40 HEAB O=C(CN1CCN(c2ccccn2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 8848714 FNPYBPSHLBNZKJ-IBGZPJMESA-N 408.502 2.339 0 40 HEAB CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cc(C)on4)C[C@]34C=C[C@H]2O4)c1 9304652 BHVPIWQSEUYNDZ-OQYZPLRDSA-N 423.425 2.085 0 40 HEAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)N1CCN(c2ccccc2)CC1 9422150 QKIBXUFNRABFQY-UHFFFAOYSA-N 404.470 2.070 0 40 HEAB COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@H](c2ccc(F)cc2)n2nnnc2N1 10232292 MJZAVENIANQPFA-KRWDZBQOSA-N 409.377 2.146 0 40 HEAB CC1CCN(c2nnc(S[C@H](C(=O)NC(N)=O)C(C)C)n2Cc2ccco2)CC1 11541868 CDZGQUUHNKWPQI-HNNXBMFYSA-N 420.539 2.467 0 40 HEAB COc1ccc(CCNC(=O)CN2C(=O)N3CCCN=C3c3ccccc32)cc1OC 12142795 VNQLHPWAKVEXNB-UHFFFAOYSA-N 422.485 2.455 0 40 HEAB O=C(c1c[nH]nc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12525724 JOHVNAIVSOJEDR-UHFFFAOYSA-N 414.462 2.363 0 40 HEAB O=C(CNC1=NS(=O)(=O)c2ccccc21)NCC1(N2CCCCC2)CCCCC1 12750123 XIDNRMLNEUWLAJ-UHFFFAOYSA-N 418.563 2.030 0 40 HEAB CCCn1c(SCC(=O)NC2(c3ccc4c(c3)OCCO4)CCCC2)n[nH]c1=O 12922710 PPUWBJPXYLXMMN-UHFFFAOYSA-N 418.519 2.430 0 40 HEAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cccc(C)n2)c(=O)[nH]c1=O 13002642 ZHSANKRHXXHZPC-UHFFFAOYSA-N 407.474 2.469 0 40 HEAB Cc1cc2nc([C@H]3CCCN(Cc4ccc5c(c4)n(C)c(=O)n5C)C3)cc(N)n2n1 19129294 VBERPDPEQVIPLC-INIZCTEOSA-N 405.506 2.190 0 40 HEAB Cc1ccc(-n2ncc(C(=O)C3CCN(C(=O)[C@H](C)N4CCCC4=O)CC3)c2N)cc1 19213312 WPDGNMADIRGTRO-INIZCTEOSA-N 423.517 2.195 0 40 HEAB COc1cccc([C@H](NC(=O)c2ccoc2CN2CCOCC2)c2nccn2C)c1 19291251 DUZBAEDJMDNTIS-FQEVSTJZSA-N 410.474 2.373 0 40 HEAB COc1ccc2c(c1)N[C@@H](C1CCN(C(=O)c3cccs3)CC1)NS2(=O)=O 19562682 YQJWSWJQGSQYFU-QGZVFWFLSA-N 407.517 2.339 0 40 HEAB Cc1nonc1C(=O)N1CCO[C@H](c2nc(N(C)C)ncc2-c2cccc(F)c2)C1 19692836 RLVHSPYXKXOZPT-INIZCTEOSA-N 412.425 2.254 0 40 HEAB Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)NCCNC1=NS(=O)(=O)c2ccccc21 19716876 QVIFLYBUGYEVCK-UHFFFAOYSA-N 424.526 2.491 0 40 HEAB COCC(=O)N1CCC[C@@H](c2nc(C)c3c(n2)N(Cc2ccc(F)cc2)C(=O)C3)C1 19744448 NVATXIQWLVOVIR-MRXNPFEDSA-N 412.465 2.366 0 40 HEAB CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1NCCCN1CCOCC1 19792126 ZAFDPXPGYCCVNA-UHFFFAOYSA-N 401.463 2.332 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 20410679 KNFPTXPJFPQXSU-QPXQOZNCSA-N 403.438 2.126 0 40 HEAB biogenic Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1 20412609 FSJULAQQWFCXPN-INIZCTEOSA-N 411.410 2.176 0 40 HEAB biogenic Cc1ccc(CN(C)C(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1 22784280 XWHGUGUKUTZLFR-UHFFFAOYSA-N 412.509 2.349 0 40 HEAB Cc1ccc(NC(=O)NC(=O)CN(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c(C)c1 23259825 JCHGQEVLCZFGDS-HNNXBMFYSA-N 418.519 2.292 0 40 HEAB O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(S(=O)(=O)C(F)F)cc1 23736133 LGSVQYCQFZAERH-UHFFFAOYSA-N 416.490 2.448 0 40 HEAB Nc1nc(CN2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)nc2ccccc12 25843487 JALJXOQHMHVGGB-UHFFFAOYSA-N 415.453 2.276 0 40 HEAB COc1ccc(CN(C)C(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 30946194 JEBUGABKZSXZIE-IBGZPJMESA-N 404.488 2.189 0 40 HEAB CN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](c2ccccc2)C1 34892109 QUAIFCCTKIMVDK-IBGZPJMESA-N 421.950 2.476 0 40 HEAB NC(=O)c1c(SCC(=O)NCc2ccccc2Cl)sc2c(O)cc(=O)[nH]c12 40285284 DSKQYLSKSCXYQE-UHFFFAOYSA-N 423.903 2.456 0 40 HEAB Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1 45825084 VWJRWRFFUJTJMJ-UHFFFAOYSA-N 401.532 2.203 0 40 HEAB O=C(Nc1cc2c(cc1Br)OCCO2)N1CCN(c2cnccn2)CC1 48373882 OBSGSBVXCHWSAK-UHFFFAOYSA-N 420.267 2.364 0 40 HEAB CCC(=O)N[C@@H]1CCCN(CCS(=O)(=O)c2ccc(Br)cc2)C1 58305333 HAMIUGZGUDIMNG-CQSZACIVSA-N 403.342 2.213 0 40 HEAB CC[C@H](C)NC(=O)Cn1c(=O)n(Cc2ccccc2OC)c(=O)c2sccc21 67205420 HNCQTUHTUMRVFI-ZDUSSCGKSA-N 401.488 2.196 0 40 HEAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN(C[C@H]2CCOC2)CC1 72314229 PVVBYURAADNYBB-VQIMIIECSA-N 407.942 2.275 0 40 HEAB Cc1nc(C[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc(Nc2ncc(C)s2)n1 72383466 CUEZPNSNXYKFBZ-AWEZNQCLSA-N 410.569 2.354 0 40 HEAB Cc1nc2c3ccc(Br)cc3nn2c(C)c1CC(=O)NCCN(C)C 95479381 NDBUXCOLZTWSEN-UHFFFAOYSA-N 404.312 2.482 0 40 HEAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)Cc1nn(C(C)C)c(=O)c2ccccc12 95479403 AKKWJVSCUYUAPV-HXUWFJFHSA-N 407.470 2.420 0 40 HEAB O=C1[C@@H]2C[C@@H](CN2C(=O)c2cncnc2)Oc2ccccc2N1Cc1ccccn1 96111685 VEULOICPVWDZDA-HKUYNNGSSA-N 401.426 2.081 0 40 HEAB biogenic,in-vitro COc1cc([C@H]2c3cc4c(cc3[C@H]3OC(=O)[C@H]2[C@H]3CO)OCO4)cc(OC)c1OC 103127090 IXIUIXFHMVRZSY-HOLAOCEGSA-N 414.410 2.409 0 40 HEAB O=C(NC[C@H]1CN(C(=O)c2ccccc2)[C@H]2CCN1C2)c1[nH]nc(C2CC2)c1Cl 108366827 HSXNBXIWGPZONY-HOTGVXAUSA-N 413.909 2.269 0 40 HEAB CC(C)c1nc(Cc2ccc(NC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)no1 226046307 HQIJXUMLGDDHDT-UHFFFAOYSA-N 406.508 2.394 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)NCCNc2ccnc3cc(Cl)ccc23)CC1 226076079 CHSRMYDKUDUCOB-UHFFFAOYSA-N 410.927 2.088 0 40 HEAB NC[C@H]1CC[C@H](C(=O)N2CCC[C@H](C3=Nc4ccccc4S(=O)(=O)N3)C2)CC1 257205654 BAAFRJROPJVASZ-JYJNAYRXSA-N 404.536 2.012 0 40 HEAB Cc1cc(NC(=O)COC(=O)[C@@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@H]4C3)ccc1Br 408667505 VQOKGLZFQPMMKC-OJTNFQOHSA-N 408.248 2.437 0 40 HEAB CCOc1ccccc1OC[C@H](O)CN(C)Cc1ccc(OCCO)c(OC)c1 585269597 AKLYZSDYZRHMOK-GOSISDBHSA-N 405.491 2.337 0 40 HEAB Cc1cc(OC[C@]2(CC(N)=O)CN(C(=O)c3cccnc3)CCO2)ccc1Cl 585283248 CQPOQPLGKHQWEG-FQEVSTJZSA-N 403.866 2.209 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1 789545 OATLONNNYGVIOB-UHFFFAOYSA-N 416.499 2.441 0 40 HEAB CCOc1ccc2ccccc2c1C(=O)N[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 2015185 GPXLMGHLHQJAGZ-TXPKVOOTSA-N 414.483 2.484 0 40 HEAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N(CCc3ccccc3)C2=O)cc1 2233376 WMJWPPLHUXPEQB-LJQANCHMSA-N 421.375 2.478 0 40 HEAB biogenic Cn1c(-c2ccccc2)c(C(=O)COC(=O)Cn2ccc(=O)[nH]c2=O)c2ccccc21 5324197 JSFPJQCMIPMCFS-UHFFFAOYSA-N 417.421 2.121 0 40 HEAB CCn1cc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)c(C(=O)NC2CCCCC2)n1 6490182 NJXAZGLZQOWLCK-OQUILHJVSA-N 400.479 2.427 0 40 HEAB COc1ccc(CN(C(=O)[C@H]2COc3ccccc3O2)[C@H]2CCS(=O)(=O)C2)cc1 6490651 FKIWIWNLJHJZCX-OXJNMPFZSA-N 417.483 2.051 0 40 HEAB COc1ccc(CCNC[C@H](O)COCc2ccc(OC)c(OC)c2)cc1OC 7015528 WSYFRFFNPZGPDC-SFHVURJKSA-N 405.491 2.431 0 40 HEAB CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C(=O)N[C@@H]2C[C@@H](C)CC(C)(C)C2)n1 9037679 ZVOVIBLMSHFQGQ-IUODEOHRSA-N 414.510 2.096 0 40 HEAB CN(Cc1ccc(Br)s1)C(=O)CN1C(=O)NC2(CCCC2)C1=O 9512058 KTSHPZIQOOCWSB-UHFFFAOYSA-N 400.298 2.334 0 40 HEAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H](c2ccc(F)cc2)n2nnnc2N1 10232231 PWLNDEGANWLXHH-INIZCTEOSA-N 424.348 2.045 0 40 HEAB Cc1cc(C(=O)N2CCOCC2)nn1CC(=O)N(Cc1ccccc1)c1ccccn1 11927627 XTUUSPMAWAYUNR-UHFFFAOYSA-N 419.485 2.292 0 40 HEAB C[C@H]1CCCN(c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c(=O)c4c3)cc2)C1 12117092 KXYPVXJZQMBTRS-ZDUSSCGKSA-N 414.487 2.254 0 40 HEAB COc1cc(CN2CCc3c(nc(-c4ccccn4)[nH]c3=O)C2)cc(OC)c1OC 12120672 IYWNFGZRAZQDHN-UHFFFAOYSA-N 408.458 2.416 0 40 HEAB Cc1cc(C(F)F)n2nc(C(=O)N[C@@H](C)Cn3c(=O)oc4ccccc43)nc2n1 12142046 SLDDENJMGSLPAK-JTQLQIEISA-N 402.361 2.097 0 40 HEAB Cc1cc(C)n(-c2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2C)n1 12231392 XXOQVRMOIDFFGI-UHFFFAOYSA-N 416.844 2.077 0 40 HEAB NC(=O)Cn1c(CSc2nccn2Cc2ccccc2)nc2ccccc2c1=O 12575706 PUPYNKVLMKDRQX-UHFFFAOYSA-N 405.483 2.419 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2N2CCOCC2)cc1 12632946 BCKFBZUTBCXCCT-UHFFFAOYSA-N 404.488 2.131 0 40 HEAB Cc1ccccc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12870282 VTCRKVVKKBTCGA-GOSISDBHSA-N 401.532 2.470 0 40 HEAB Cc1ccc(S(=O)(=O)NC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 12894863 KLDBANHQXZCAIL-UHFFFAOYSA-N 408.545 2.435 0 40 HEAB CN1CCc2nc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)sc2C1 12897193 XLAGSERGQNIPSE-UHFFFAOYSA-N 406.533 2.168 0 40 HEAB CS(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 12946685 QDJZVPOFXCILLI-UHFFFAOYSA-N 400.566 2.390 0 40 HEAB C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccs2)CC1 13069862 ZIMJGJHATQPSIV-CYBMUJFWSA-N 404.517 2.052 0 40 HEAB COc1ccc2[nH]cc(CCN3C(=O)N[C@H](CCC(=O)NC4CCCC4)C3=O)c2c1 13548686 HPHXFWWCRKWLFF-LJQANCHMSA-N 412.490 2.478 0 40 HEAB biogenic CC[C@H](Sc1nc(O)c(NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccc(C(C)=O)cc1 13565067 DIRWXDUVXXFFHC-ZDUSSCGKSA-N 404.448 2.146 0 40 HEAB CCOC(=O)c1cccc(NC(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)c1 13675088 RVQQYMKLRRKBCJ-UHFFFAOYSA-N 406.460 2.277 0 40 HEAB C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NCCc1ccc(OC(F)F)cc1 14242052 DFVPQJPGORXAOB-GFCCVEGCSA-N 416.421 2.453 0 40 HEAB Cn1cnnc1Sc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1 14898559 OLLBVOCMYNGOID-UHFFFAOYSA-N 417.472 2.098 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1OC 16023195 HWIFQMQKDKOPGP-UHFFFAOYSA-N 420.487 2.384 0 40 HEAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)NCC(=O)Nc1ccc(F)cc1 17306165 DOXYWHNAURHSIO-HNNXBMFYSA-N 410.453 2.154 0 40 HEAB COc1cccc(CC(=O)N2CCC(O)(Cn3cnc4ccccc4c3=O)CC2)c1 19564105 QIOMMOQVHHYLEW-UHFFFAOYSA-N 407.470 2.001 0 40 HEAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(C(N)=O)cc3)CC2)cc1 19867921 AGRUNXLMUZBCFC-UHFFFAOYSA-N 415.515 2.274 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 23108108 SZUAUIDHSVHFLX-SFHVURJKSA-N 408.495 2.495 0 40 HEAB COc1ccc(C)cc1CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 24922343 FOYFQKICHBYBJG-UHFFFAOYSA-N 418.515 2.281 0 40 HEAB O=S(=O)(Cc1ccc(F)cc1)NCCCN1CCN(Cc2ccccc2)CC1 29231612 XTKSIORWVLWDKQ-UHFFFAOYSA-N 405.539 2.453 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)cc1 36446861 RSJCCKAWESAFDB-UHFFFAOYSA-N 409.486 2.439 0 40 HEAB CC(C)n1cc(S(=O)(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)cn1 72295579 DHRABBZZRBABDA-UHFFFAOYSA-N 418.475 2.483 0 40 HEAB CCCn1cc(C(=O)N2CCC[C@@H]([C@@H]3Nc4ccccc4S(=O)(=O)N3)C2)c(C)n1 72342546 JUZUMSMUYTZCOZ-DNVCBOLYSA-N 417.535 2.184 0 40 HEAB COC[C@H](C)NC(=O)CN1CCC2(CC1)Nc1cc(Cl)ccc1C1=NCCCN12 72342678 BAPFOACDBMAKPL-HNNXBMFYSA-N 419.957 2.161 0 40 HEAB CC[C@@H](C)c1ccccc1OCC(=O)Nc1cccn(CCS(C)(=O)=O)c1=O 89942700 SLXVXBLIWJNEFK-OAHLLOKOSA-N 406.504 2.424 0 40 HEAB CCNC(=O)NC1CCC(OC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)CC1 89977479 CATGPEDTBTXLTE-UHFFFAOYSA-N 404.435 2.470 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)NC[C@H](c1ccc2c(c1)CCO2)N(C)C 90607261 FGHHUWLYQGEERT-CQSZACIVSA-N 410.517 2.051 0 40 HEAB O=C(Nc1ccccc1)[C@H]1Cn2ccnc2C2(CCN(C(=O)c3ccccn3)CC2)O1 96144626 AUOGWZXPFGFHJF-LJQANCHMSA-N 417.469 2.447 0 40 HEAB O=C(c1cc[nH]n1)N1CC[C@@H]2CN(Cc3ccc(Cl)cc3)S(=O)(=O)[C@@H]2CC1 96263699 FHUABSZVXMJSQU-RHSMWYFYSA-N 408.911 2.130 0 40 HEAB O=C(NC[C@@H]1CCCO1)c1cn(-c2nc(CNc3cccnc3)c3ccccn23)cn1 96267073 OJKYLBOKXSHXTP-KRWDZBQOSA-N 417.473 2.436 0 40 HEAB O=C(CN1CCN([C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)CC1)NC1CC1 96908298 RZDCKHQAJRFHCY-JOCHJYFZSA-N 410.493 2.402 0 40 HEAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCCCOC2CCCC2)cc1 223161798 SJGQLHFSSXJYPS-UHFFFAOYSA-N 400.566 2.495 0 40 HEAB O=C(COc1ccccc1F)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224340392 XBEGTKKCSBDQIC-UHFFFAOYSA-N 422.478 2.184 0 40 HEAB COc1ccccc1N(CCCC(=O)NCCCN1CCCCC1)S(C)(=O)=O 225653653 FRVAEVYWJWFIGW-UHFFFAOYSA-N 411.568 2.234 0 40 HEAB COc1cc(CCC(=O)NCc2cccc([C@@H]3NC(=O)N[C@H]4OCCC[C@H]43)c2)on1 257225859 FIEMZKSACYMKPW-VDGAXYAQSA-N 414.462 2.039 0 40 HEAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@H]1CCCN(C(=O)c2nccn2C)C1 257242556 IDCLURJBKOCMEG-KRWDZBQOSA-N 406.490 2.435 0 40 HEAB Cc1cc(OC(C)(C)C(=O)N2CC[C@H](O)[C@@H](N3CCOCC3)CC2)ccc1Cl 257264314 LTWFYXOZEKMBPX-OALUTQOASA-N 410.942 2.490 0 40 HEAB Cc1cc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCOCC3)C2)no1 257318091 VMLZVHUHPCVHEV-PXNSSMCTSA-N 413.474 2.142 0 40 HEAB Cn1cc(CN2C[C@H](c3cccnc3)[C@]3(C2)OCCN(Cc2ccsc2)C3=O)cn1 306129745 ILNYPYIGQQHAJV-IRLDBZIGSA-N 423.542 2.274 0 40 HEAB CC(=O)Nc1ccc(NC(=O)C(=O)NCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 408550448 CECVJFOSRHWXED-UHFFFAOYSA-N 422.363 2.357 0 40 HEAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2[C@H]3C(=O)O[C@H]4C[C@H]2C[C@@H]43)cc1 408656123 LSDOFKJGDRVGSS-ANWSIQQZSA-N 415.442 2.323 0 40 HEAB Cc1ccc(CNCCN(Cc2cccc(C)c2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 575421481 QRJVBUXDSINKRT-VXKWHMMOSA-N 402.560 2.053 0 40 HEAB Cc1nn(C)cc1C(=O)N1CCCCCc2ccccc2OC[C@@H](O)[C@@H](O)CC1 1615159869 IGMLEGQGRLSFGY-VQTJNVASSA-N 401.507 2.088 0 40 HEAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N[C@H](Cc1ccccc1)C(=O)O 3194311 OWFZDADMSQYQET-LJQANCHMSA-N 407.422 2.473 0 40 HEAB biogenic CS(=O)(=O)Nc1cccc(C2=NN(S(C)(=O)=O)[C@H](c3ccc(F)cc3)C2)c1 4036209 UUPCNHZIOWTOTA-KRWDZBQOSA-N 411.480 2.308 0 40 HEAB COCCn1c(SCC(=O)NCc2ccccc2)nc2c(c1=O)S[C@H](C)C2 4108074 WGVCMFWNDHJZST-CYBMUJFWSA-N 405.545 2.335 0 40 HEAB COC(=O)C1=C(CSc2nnc(N)s2)NC(=O)N[C@H]1c1ccc(C)cc1C 4436496 BMQIRFDLZWWHGU-ZDUSSCGKSA-N 405.505 2.310 0 40 HEAB Cn1cc([C@@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(C=O)CC2)c2ccccc21 4735510 HAGKKRBBBJZRRX-QHCPKHFHSA-N 416.481 2.024 0 40 HEAB CC(=O)N1CCc2ccccc2[C@H]1c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O 5119752 TUUCLBVYNIBPJK-SFHVURJKSA-N 411.845 2.379 0 40 HEAB COc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1N1CCCC1=O 5329648 WCFLNYJNICZFJE-UHFFFAOYSA-N 404.444 2.394 0 40 HEAB CCOC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)NC(=O)N[C@]1(O)C(F)(F)F 5952915 IDABDNVWDBLHLO-OUJBWJOFSA-N 411.174 2.233 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CNC(=O)C(=O)Nc2cccc(Cl)c2)cc1 6844348 ZXHMWTCPTSKVDA-UHFFFAOYSA-N 403.822 2.210 0 40 HEAB O=C1COc2ccc(C(=O)Cn3cnc4ccc(Br)cc4c3=O)cc2N1 8777762 DWJVYZSLQADUEJ-UHFFFAOYSA-N 414.215 2.373 0 40 HEAB Cn1ccnc1C(=O)c1ccc(NC(=O)C[C@@H]2NC(=O)N(C3CCCCC3)C2=O)cc1 12428189 XTRILXWEYGCKIS-KRWDZBQOSA-N 423.473 2.233 0 40 HEAB COC(=O)c1ccc(OC[C@@H](O)CN2CCN(c3cccc(OC)c3)CC2)cc1 12522576 HFLUIEQYHWPRHR-IBGZPJMESA-N 400.475 2.044 0 40 HEAB CN(Cn1nc(-c2ccc(Br)cc2)[nH]c1=S)[C@@H]1CCS(=O)(=O)C1 12772232 QQXMLVVWTYJSJU-GFCCVEGCSA-N 417.354 2.447 0 40 HEAB Cc1nn(C)c2sc(C(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)cc12 12871569 DMOQXWUKKBLCBG-UHFFFAOYSA-N 422.507 2.229 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)NC[C@H](C(CC)CC)N2CCOCC2)cc1 12948075 DVPOWDXERLZUKW-LJQANCHMSA-N 412.552 2.279 0 40 HEAB COC(=O)C1=C(CN2CCCC[C@H]2C)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 13566225 JEWBGQYMZCBVPN-BFUOFWGJSA-N 403.479 2.359 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCCN1CCCC1)c1ccc(Cl)cc1Cl 13669494 PDFGGZPFOGCVPM-UHFFFAOYSA-N 408.351 2.362 0 40 HEAB O=C(NC1CC1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 16015206 BNYUEVGADQWPGI-AWEZNQCLSA-N 421.453 2.342 0 40 HEAB Cn1ncc2c(=O)n(CC(=O)N3CCC(COc4ccc(Cl)cc4)CC3)cnc21 19662771 SZXYQBSYWNCQAP-UHFFFAOYSA-N 415.881 2.101 0 40 HEAB Cn1cnc2ccc(NC(=O)Cn3cccc(C(=O)NC4CCCCC4)c3=O)cc21 19750791 PHMAHUJGNGGELM-UHFFFAOYSA-N 407.474 2.436 0 40 HEAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H]1COc2ccccc2O1 20110470 PNKXVKXAGDSSHN-GOSISDBHSA-N 406.460 2.160 0 40 HEAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 20459570 ZSFVFDFCPKIKCZ-OAHLLOKOSA-N 404.488 2.410 0 40 HEAB c1ccc2c(c1)nc1n2C2(CCCCC2)NC2=NCN(CCCN3CCOCC3)CN21 20676472 TZCDAOOYYUEKHS-UHFFFAOYSA-N 423.565 2.372 0 40 HEAB COc1cc(OC)cc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 20768281 NUNKEACUHVYFMB-UHFFFAOYSA-N 404.488 2.418 0 40 HEAB NC(=O)c1ccccc1NC(=O)Cc1cc(=O)[nH]c(SCc2ccccc2F)n1 23138455 VJJUVFFRNVRLIW-UHFFFAOYSA-N 412.446 2.481 0 40 HEAB Nc1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(Nc2ccccc2)n1 23243744 XSSRMTFFZROBQB-UHFFFAOYSA-N 419.489 2.244 0 40 HEAB CCCN(CC1=C(C(=O)OCC)[C@H](C)NC(=O)N1)Cc1nnc(-c2ccco2)o1 24002504 CNPNTYULOMJBGM-LBPRGKRZSA-N 403.439 2.060 0 40 HEAB COc1ccc(-c2cc(C(=O)O)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 26421271 VYKJXHTVPHRWSO-CYBMUJFWSA-N 401.444 2.473 0 40 HEAB COCCNC(=O)c1ccccc1NC(=O)CCN1C(=O)[C@H](C)Oc2ccccc21 27455591 KUXJFOFGFBBHSZ-HNNXBMFYSA-N 411.458 2.206 0 40 HEAB O=C(N[C@H](c1cccs1)C1CCCC1)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 32397841 WBMAFBPEKOWRFN-RKVPGOIHSA-N 410.561 2.131 0 40 HEAB COc1cc(OC)cc([C@@H](NC(=O)[C@@H](C)NC(=O)c2ccccc2)c2nccn2C)c1 32843497 MZHZMVPDODEVMS-FOIQADDNSA-N 422.485 2.461 0 40 HEAB COC(=O)c1cc(OC)cc(OC)c1C(=O)c1coc(C[C@@H](C)OC)c(OC)c1=O 35465697 SADAOVOLILWFIU-LLVKDONJSA-N 420.414 2.261 0 40 HEAB biogenic,in-vitro CCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1Cc2ccccc2CN1 35973891 GJKYLCLYBYJDCE-YADHBBJMSA-N 404.514 2.436 0 40 HEAB biogenic CCc1cccc(CC)c1NC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 36392715 LPISWKWHNUAONT-UHFFFAOYSA-N 415.515 2.184 0 40 HEAB O=S(=O)(NCCOc1cc(N2CCCC2)ncn1)c1ccc(F)c(Cl)c1 36708032 SVRSTKIGSWYUTG-UHFFFAOYSA-N 400.863 2.227 0 40 HEAB COc1ccc(CCC(=O)NCCS(=O)(=O)N2CCc3ccccc32)cc1F 41468655 HQYULSAIKJKJGW-UHFFFAOYSA-N 406.479 2.276 0 40 HEAB O=C(Cn1cc(Br)ccc1=O)N[C@H]1CCCN(Cc2ccccc2)C1 48300025 PTNJPCIQRHHZPL-KRWDZBQOSA-N 404.308 2.392 0 40 HEAB Cc1ccc(Cl)cc1NC(=O)Cn1cccc(S(=O)(=O)N2CCCC2)c1=O 49408963 PMFPAQGJAJQMDW-UHFFFAOYSA-N 409.895 2.233 0 40 HEAB CC1CCN(S(=O)(=O)c2cccn(CC(=O)Nc3ccc(F)cc3)c2=O)CC1 49409130 WNLLXTOFXAPRFY-UHFFFAOYSA-N 407.467 2.047 0 40 HEAB NS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](c1ccccc1Cl)NS2(=O)=O 57681382 GXKXGPPNZRRXGM-CYBMUJFWSA-N 408.288 2.043 0 40 HEAB COc1ccccc1N1CC[C@@H](CNC(=O)[C@@H](C)Sc2nnnn2C2CC2)C1 70005306 SNDJVBZAGWYXLP-KGLIPLIRSA-N 402.524 2.140 0 40 HEAB COC(=O)[C@]1(CC(=O)N2CCCC2)C(=O)C[C@H]2CC[C@@H]1N2Cc1ccc(F)cc1 72340225 RKJUGOOXKZJATC-FGSXEWAUSA-N 402.466 2.303 0 40 HEAB Cc1c(Cl)cc(CN2CC[C@H](c3cc(=O)[nH]c(N4CCOCC4)n3)C2)c(N)c1C 72394678 OXXQRBSRNQHAEN-HNNXBMFYSA-N 417.941 2.448 0 40 HEAB COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(O)nc2ccc(Cl)cn2c1=O 96115316 HWPAZKDRDPFDQE-LBPRGKRZSA-N 404.806 2.463 0 40 HEAB biogenic COc1cccc(CNC(=O)c2ccc3nnc([C@H]4CCN(C(=O)N(C)C)C4)n3c2)c1 96156255 CVANUCYAGLFYGL-INIZCTEOSA-N 422.489 2.139 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccccc3Cl)C2=O)cc1 101165922 PBRPZRCEQYDGFR-SJORKVTESA-N 413.821 2.281 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCOc1ccccc1Cl)Cc1ccccc1F 225522201 SDOAKKFFMBCRJT-UHFFFAOYSA-N 414.886 2.436 0 40 HEAB COc1ccccc1CCCNC(=O)CN(Cc1ccccc1F)S(C)(=O)=O 225627890 IGKKOMXTKWBRTJ-UHFFFAOYSA-N 408.495 2.345 0 40 HEAB C[C@H]1CN(C(=S)S[C@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)C[C@@H](C)O1 227003664 ULDGZRYIPQYXLY-WDMOLILDSA-N 408.501 2.144 0 40 HEAB Cc1ccnn1CCC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(N)=O)C1 257335610 YLBCVHRURVHTMJ-YJBOKZPZSA-N 404.898 2.407 0 40 HEAB COc1cccc(NC(=O)Cn2cc(C(=O)C(=O)N3CCOCC3)c3ccccc32)c1 408571158 NXJZFHVUPGLLHN-UHFFFAOYSA-N 421.453 2.330 0 40 HEAB O=C(CN1C(=O)S/C(=C/c2ccncc2)C1=O)N1CCN(c2ccccc2)CC1 409197981 TVEKRXSOUCEKER-NBVRZTHBSA-N 408.483 2.467 0 40 HEAB O=C(Cc1cccc(F)c1F)N1CC[C@H]2O[C@@H](COCCN3CCOCC3)CC[C@H]21 585108516 ZQPBYTNSKVXFDN-MISYRCLQSA-N 424.488 2.005 0 40 HEAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)N3CCCC3)[C@H]21 604419458 XDPZNFGZOIMCNS-NRFANRHFSA-N 421.453 2.441 0 40 HEAB Cc1nc(C(=O)N2CC[C@@]3(CCc4nnc(C(=O)NCC5CC5)n4CC3)C2)cs1 2055793288 LHBAAAOSPXLFJO-HXUWFJFHSA-N 414.535 2.052 0 40 HEAB Cn1cc(CN2C[C@@H](C(=O)NCC3CCOCC3)C[C@H]3OCC[C@H]32)c2cccnc21 2056225588 SJZWIYINZWNYDA-IOMROCGXSA-N 412.534 2.096 0 40 HEAB COc1ccc(NC(=O)CC[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)O)cc1 1597145 XWGPJKXWJARXBD-QGZVFWFLSA-N 406.460 2.154 0 40 HEAB COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCO)CC(=O)N21 2126051 ZTMRUEOYZLKURH-WMZHIEFXSA-N 419.481 2.244 0 40 HEAB biogenic C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O 3300590 DMYQWAOHPQSQJD-QFIPXVFZSA-N 409.442 2.340 0 40 HEAB CCc1ccc(N(CC(=O)NCCOC)C(=O)CCC(=O)Nc2nccs2)cc1 4848381 LXNUTQXVMAVUFN-UHFFFAOYSA-N 418.519 2.220 0 40 HEAB CCN(C(=O)COC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O)C1CCCCC1 5068022 DDBIWSPPATUHPI-VFNWGFHPSA-N 407.511 2.212 0 40 HEAB Cc1cc(C(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)c(C)n1Cc1ccccc1 6654218 KMXPXXLERDXDDQ-UHFFFAOYSA-N 411.458 2.210 0 40 HEAB Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCN(c4ccccc4)CC3)=C2)cc1 9252052 DKKPOOLJKKRMHA-UHFFFAOYSA-N 424.526 2.207 0 40 HEAB CCCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)n[nH]c1=O 9516751 OISNEAKZROMCAL-CQSZACIVSA-N 404.492 2.208 0 40 HEAB O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cncc(Br)c1 11028040 IRQOROSSNXRMDS-UHFFFAOYSA-N 422.254 2.489 0 40 HEAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)c1 11858180 WEZMTWGMEZUYBY-AWEZNQCLSA-N 408.501 2.417 0 40 HEAB C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)C1=O 11904966 NVQUVEBRADPKJD-CQSZACIVSA-N 420.512 2.141 0 40 HEAB O=C1NC2(CCN(C(=O)COCc3nc4ccccc4[nH]3)CC2)Oc2ccccc21 12116296 FPBFOAOFFLKICW-UHFFFAOYSA-N 406.442 2.221 0 40 HEAB CS(=O)(=O)c1cccnc1[C@@H]1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1 12132591 SZXSDQGKJIZPNX-OAHLLOKOSA-N 402.472 2.163 0 40 HEAB O=C(c1ccco1)N1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1 12148918 UNNGALNMCDABPT-UHFFFAOYSA-N 416.437 2.433 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NCC(=O)NCc2ccccc2)c1 12609436 IDCVTHYVVRKBNW-UHFFFAOYSA-N 405.520 2.454 0 40 HEAB Cn1c(SCCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)nnc1C(F)(F)F 12799216 NIPIRHFTGRQVOM-UHFFFAOYSA-N 417.369 2.393 0 40 HEAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)c3nc4nc(C)cc(C)n4n3)ccc21 16763382 GFSMCPFAANUARC-ZDUSSCGKSA-N 407.430 2.078 0 40 HEAB O=c1c2cnn([C@@H]3CCS(=O)(=O)C3)c2ncn1Cc1ccc(Cl)cc1Cl 16849822 AUIYENQAWRHKFC-GFCCVEGCSA-N 413.286 2.308 0 40 HEAB COCCC(=O)N1CCC[C@H](c2cc(O)nc(C3CCN(C(=O)C(C)C)CC3)n2)C1 19085312 ZAWBSOYXPGAOKX-KRWDZBQOSA-N 418.538 2.287 0 40 HEAB Cc1cccc(-c2ccc(C[C@@H]3CN(C(=O)[C@@H]4CC(=O)N(C)C4)CCNC3=O)cc2)c1 19235387 MVSKBUOJBMYSEZ-FGZHOGPDSA-N 419.525 2.257 0 40 HEAB C[C@@H]1CCC[C@@H](C)N1C(=O)CN1CC[C@@]2(CCC1=O)CNC(=O)c1ccccc1O2 19496052 UYZMGPJFYFLLIX-QZMQVMSPSA-N 413.518 2.350 0 40 HEAB COc1nn(Cc2cc(=O)[nH]c(N[C@H](C)c3ccncc3)n2)c(=O)c2ccccc12 19717571 VLPXSYCJFSRBIH-CYBMUJFWSA-N 404.430 2.105 0 40 HEAB Cc1ccc2c(c1)cc(C(=O)N1CCCC[C@@H]1CCNS(=O)(=O)N(C)C)n2C 19748925 IPICKQYCNKKOFI-QGZVFWFLSA-N 406.552 2.268 0 40 HEAB CN1CCN(C(=O)Cn2cc(NC(=O)c3ccccn3)cn2)[C@@H](c2ccccc2)C1 19749464 IYWTUSYCCAIJOG-HXUWFJFHSA-N 404.474 2.046 0 40 HEAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@H]1c1cccc(OC)c1 20637147 GVHHKAKNXSXCRW-PMACEKPBSA-N 407.470 2.460 0 40 HEAB CC1CCN(C(=O)[C@@H](C)OC(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CC1 23078649 QEMCYUWAXSAWGN-OAHLLOKOSA-N 414.499 2.074 0 40 HEAB CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(CN3C(=O)CCC3=O)cc2)CC1 23458098 LAJFNMBIEGWFRO-UHFFFAOYSA-N 401.463 2.029 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)CC1 23690150 WHXJYIRCHVUQKA-UHFFFAOYSA-N 421.453 2.397 0 40 HEAB O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(Cc2nc3ccccc3s2)CC1 23882164 UYTTZWPJYBLAGE-UHFFFAOYSA-N 405.483 2.491 0 40 HEAB Cc1nn(CCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1Br 27969250 SSTMDTWUGGGXJY-UHFFFAOYSA-N 409.284 2.230 0 40 HEAB C[C@@H](NC(=O)c1ccc(=O)n(Cc2ccccc2)n1)c1ccc(S(C)(=O)=O)cc1 31497499 HCRWNVFNTKALOV-OAHLLOKOSA-N 411.483 2.186 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(F)cc3)CC2)c(C)c1 33730829 FQZRPNWNPPMAEA-UHFFFAOYSA-N 406.479 2.354 0 40 HEAB Cc1cc(N2CCC(C(=O)Nc3nnc(-c4cccnc4)s3)CC2)n2ncnc2n1 35310960 ZYZIJJOVPMNUES-UHFFFAOYSA-N 421.490 2.201 0 40 HEAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NCc1cccnc1OC1CCCC1 40089432 HCRHEWIIRVMBRH-UHFFFAOYSA-N 408.458 2.113 0 40 HEAB CCN(CC)C(=O)CN(C)C(=O)[C@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 40120849 NZYGGQSULQCROF-HNNXBMFYSA-N 413.440 2.381 0 40 HEAB CC(C)(C)OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O 44563890 CNPCAWYHBKFPPJ-STQMWFEESA-N 400.472 2.077 0 40 HEAB CN(Cc1ccc(C(N)=O)cc1)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3 45074847 VBPQMLZDFBKDBR-UHFFFAOYSA-N 410.499 2.163 0 40 HEAB O=C(Nc1ccc(F)cc1)c1cn(-c2ccc(S(=O)(=O)N3CCCC3)cn2)cn1 49420835 BJNYBZXEFFZXCY-UHFFFAOYSA-N 415.450 2.443 0 40 HEAB NC(=O)C1CCN([C@H](c2ccc(F)cc2)c2nnnn2Cc2ccc(F)cc2)CC1 57670886 GQBFBFCLKJOJLE-LJQANCHMSA-N 412.444 2.286 0 40 HEAB CCOc1ccc(-n2ccn(CC(=O)N[C@H](C)c3cccc(OC)c3)c(=O)c2=O)cc1 67319662 CCXMHMYYGKAVHJ-MRXNPFEDSA-N 423.469 2.284 0 40 HEAB O=C(CN1N=C(c2nc(-c3ccccc3)no2)CCC1=O)Nc1ccc2c(c1)OCO2 71328287 PPENHRQXPSFCDH-UHFFFAOYSA-N 419.397 2.431 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)c3cnccn3)CC2)cc1 72310632 IETYKECOMHNOST-CQSZACIVSA-N 405.476 2.190 0 40 HEAB CC(=O)N1CCC(C(=O)N2CCCC[C@@H]2c2cc(C(=O)NC3CCCC3)[nH]n2)CC1 72380700 MJZSLDIYCFEURY-HXUWFJFHSA-N 415.538 2.394 0 40 HEAB C[C@@H]1Cc2cc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccc(F)cc3)ccc2O1 72391752 CAHAHWDQTXTZAN-CQSZACIVSA-N 406.479 2.428 0 40 HEAB CNC(=O)c1cccc(-c2noc(C3CN(S(=O)(=O)c4ccc(C)s4)C3)n2)c1 77191232 YVGHQXLJBNFZFO-UHFFFAOYSA-N 418.500 2.254 0 40 HEAB CCN1CCN2c3cccc(Cl)c3C[C@]3(C(=O)NC(=O)N(C(C)(C)C)C3=O)[C@@H]2C1 95481023 NEOVVIVDFOKJHO-HRAATJIYSA-N 418.925 2.270 0 40 HEAB CCNC(=O)N1CC[C@]2(C1)c1ccccc1S(=O)(=O)N2Cc1csc(C)n1 96143206 AXTRVKOIBUSSLV-SFHVURJKSA-N 406.533 2.287 0 40 HEAB COc1ccccc1OCCNc1ncc2c(=O)n(-c3ccccc3F)c(=O)[nH]c2n1 101328903 KILMOBTUTDMALG-UHFFFAOYSA-N 423.404 2.108 0 40 HEAB CC(C)Oc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)c1 220106996 ZHAHVWHWHXSLEV-UHFFFAOYSA-N 420.487 2.285 0 40 HEAB CCOC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)cc1 222999086 YJZJHYWYVYFHIH-KRWDZBQOSA-N 420.443 2.384 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)Nc2cc(C(=O)OC)ccc2OC)ccc1OC 223785681 CHLZYLCTDYGOPX-UHFFFAOYSA-N 422.459 2.041 0 40 HEAB COc1ccc([C@@H](CC(=O)Nc2ccc(NC(C)=O)cc2)NS(C)(=O)=O)cc1 225956573 BVARHOVQTVFCLL-GOSISDBHSA-N 405.476 2.273 0 40 HEAB CN(C[C@@]1(O)CCN(c2ncccn2)C1)C(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1 257306598 SUZCVSXYHICIRM-SFHVURJKSA-N 420.395 2.085 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC[C@H]1CCCO1)c1ccccc1 409389165 OZIMQWPYLPBYRV-GOSISDBHSA-N 418.515 2.494 0 40 HEAB COC(=O)[C@@]1(C)C[C@H](N(C)Cc2ccccc2)CCN1C(=O)c1cccn(C)c1=O 585113249 TWLBDFAUOIGKCB-WZONZLPQSA-N 411.502 2.054 0 40 HEAB CC(=O)N1CCC(CC(=O)Nc2cc(C)n(C)n2)(N2Cc3ccccc3C2=O)CC1 1548348710 RRPNALSFTLHVFR-UHFFFAOYSA-N 409.490 2.094 0 40 HEAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(NC(=O)c2ccccc2)CC1 1406188 FKSJBFMUNWPNHI-UHFFFAOYSA-N 402.472 2.056 0 40 HEAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)NCCOC)cc2c1 4133075 JCEKRQLGEZKHNW-SFHVURJKSA-N 419.547 2.429 0 40 HEAB O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCc2ccccc2C1 5685371 VQFIDGZLYGAEGC-UHFFFAOYSA-N 409.305 2.312 0 40 HEAB O=C(COC(=O)CCC(=O)c1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2 6085919 GABVTMLOPYTQEV-UHFFFAOYSA-N 413.382 2.331 0 40 HEAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N3CCCC3)C2=O)cc1 6218796 PFYCMGQGEWORJU-UHFFFAOYSA-N 423.469 2.122 0 40 HEAB CN1CCN(c2ccc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)CC1 7105394 JATASBLLCDBOHM-UHFFFAOYSA-N 406.486 2.453 0 40 HEAB CSCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccccc1 9314168 DJOUPBZKAMPMMH-KRWDZBQOSA-N 417.556 2.206 0 40 HEAB CCOc1ccc(NC(=O)CN(C)C(=O)c2n[nH]c(=O)c3ccccc23)cc1OCC 9712063 LFDARKZWZGDHIC-UHFFFAOYSA-N 424.457 2.431 0 40 HEAB Cc1nn(CC(=O)NCCCN2CCC(C)CC2)c(=O)c2cc3sccc3n12 12115256 NAUVQOGOLKCYAX-UHFFFAOYSA-N 401.536 2.257 0 40 HEAB CC(C)c1nnc(NC(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)s1 12758492 KLDRFVACWKGYCN-ZDUSSCGKSA-N 410.521 2.371 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)CC2)cc1 12886111 NGKUHPFAJFBHOJ-QWFCFKBJSA-N 407.580 2.242 0 40 HEAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)Nc2ncc(C(N)=O)s2)c1 12887808 QQOMUROQUHZTAC-UHFFFAOYSA-N 422.532 2.448 0 40 HEAB CC(C)N(C(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1 13042238 BKBIWWMPXMBJPK-UHFFFAOYSA-N 407.561 2.496 0 40 HEAB Cc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)s1 14715555 NGGUSEPTAOBCKA-UHFFFAOYSA-N 402.448 2.164 0 40 HEAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCCCn1ccnc1 16428883 KDJSWJXLOXRFRY-UHFFFAOYSA-N 420.535 2.079 0 40 HEAB Cc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3ccc4c(c3)OCO4)n2)cc1 17042347 PLIDOODWZAQJBN-UHFFFAOYSA-N 406.398 2.171 0 40 HEAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1 20236920 OADFUILNVJNERQ-UHFFFAOYSA-N 407.923 2.455 0 40 HEAB CCOc1cccc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1 20482104 RYXVWUULXLEJQZ-UHFFFAOYSA-N 404.488 2.500 0 40 HEAB CCOc1ccc(N2C[C@H](C(=O)OCN3C(=O)c4ccccc4C3=O)CC2=O)cc1 21248991 ABAAQTJIYCTTNN-CQSZACIVSA-N 408.410 2.235 0 40 HEAB COc1cccc(CCC(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)c1OC 21707640 GDTKPQNILDBHOH-UHFFFAOYSA-N 418.515 2.476 0 40 HEAB O=C(Cn1nc(S(=O)(=O)c2ccccc2)ccc1=O)Nc1ccccc1Cl 23126252 JDSPBXOVLJYVQC-UHFFFAOYSA-N 403.847 2.368 0 40 HEAB COC(=O)C(C)(C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1 23152482 QJVZCDJWYXYPKF-GFCCVEGCSA-N 416.927 2.442 0 40 HEAB CC(=O)Oc1cccc(/C=c2\sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)c1 27020590 IQNCEHRGJUVMKD-PGLQMZEQSA-N 421.434 2.137 0 40 HEAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)C1CCN(c2ccc3nncn3n2)CC1 28102253 XZRRXXQXHNSORX-UHFFFAOYSA-N 416.489 2.185 0 40 HEAB COC(=O)C12C[C@@H]3C[C@@H](CC(NC(=O)CCn4cnc5ccccc5c4=O)(C3)C1)C2 38680117 YRSMJCBLCXGSTH-IWENEADUSA-N 409.486 2.415 0 40 HEAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cc2ccsc2[nH]1 40057566 DAVAPURPGFYPIK-UHFFFAOYSA-N 405.501 2.180 0 40 HEAB CC(=O)c1cccc(NC(=O)Cn2cnc3c(nnn3Cc3ccccc3C)c2=O)c1 40477216 XJFOLRZITLZXJL-UHFFFAOYSA-N 416.441 2.186 0 40 HEAB CCc1ccccc1N(CC(=O)N1CCN(Cc2ccccc2)CC1)S(C)(=O)=O 44791277 MAAXYBMYNNRRTD-UHFFFAOYSA-N 415.559 2.359 0 40 HEAB CN(CCCNC(=O)C(=O)Nc1cccc(-c2nnnn2C2CC2)c1)c1ccccc1 48355332 WHVAOYQQWUBWHB-UHFFFAOYSA-N 419.489 2.256 0 40 HEAB CCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2C(=O)OCC)c1=O 57477501 GVBCTXJYIBACBV-UHFFFAOYSA-N 409.442 2.389 0 40 HEAB CCN1CCN(C(=O)CNC(C)=O)[C@@H](Cc2ccccc2-c2cccc(C)c2)C1=O 72351620 NZMDFLPKUNAWIF-QFIPXVFZSA-N 407.514 2.400 0 40 HEAB CN(C)Cc1ccc(N2CCN(C(=O)c3cccnc3OCC(F)(F)F)CC2)nc1 95959737 AWGCJICETLNJCV-UHFFFAOYSA-N 423.439 2.442 0 40 HEAB CN1CC(=O)N(c2cccnc2)C[C@@]12CCN(C(=O)c1ccc3ncccc3c1)C2 96050333 DUVCQRRYJHKFLE-QHCPKHFHSA-N 401.470 2.193 0 40 HEAB COc1ccc(CN2CCOC[C@]3(C2)CN(c2ccc(F)cc2)C(=O)CO3)cc1 96051311 LWJQGPNTWFYVLX-QFIPXVFZSA-N 400.450 2.469 0 40 HEAB CCOc1ncc(C2(O)[C@@H]3CCC[C@@H]2CN(Cc2cnc(C)nc2)C3)c(OCC)n1 100149755 LQKQYZVVEYUZOT-QZTJIDSGSA-N 413.522 2.492 0 40 HEAB O=C([C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(O)CC1 101503318 HOGMVMMNUIBLHY-GASCZTMLSA-N 414.955 2.408 0 40 HEAB COc1ccccc1CCNC(=O)[C@@H]1[C@H](C)C=C[C@H]2C(=O)N(CC(F)(F)F)C(=O)[C@@H]21 102083451 KOVXYFXLPSOYSG-WNOSKKOXSA-N 424.419 2.340 0 40 HEAB C[C@@H]1Cc2cc(Br)cc3c(=O)c(C(=O)N4CCC(C(N)=O)CC4)cn1c23 223107023 DSIJFIGBAJGKRU-SNVBAGLBSA-N 418.291 2.219 0 40 HEAB CC(C)CNS(=O)(=O)Cc1cccc(NC(=O)c2cnc3sccn3c2=O)c1 223230609 KXJHDJZGGKJNOO-UHFFFAOYSA-N 420.516 2.084 0 40 HEAB COc1ccc(OC[C@H](C)NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)cc1 225071014 NYDTVEZFOAZECE-HNNXBMFYSA-N 422.503 2.054 0 40 HEAB CCc1ccc(OCCNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 225090341 SCYNKRLVGMQLLH-UHFFFAOYSA-N 402.472 2.260 0 40 HEAB CC(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)s1 225779265 WRGJHPKWRYWCBS-UHFFFAOYSA-N 423.520 2.169 0 40 HEAB C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)N[C@@H](CN1C(=O)COC1=O)c1ccccc1 238978040 ZYYBTCLBJUNDLD-CJNGLKHVSA-N 412.398 2.019 0 40 HEAB CS(=O)(=O)Cc1cccc(C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)c1 257213664 CIPIZAGLMNNGJO-UHFFFAOYSA-N 421.418 2.369 0 40 HEAB COCCCNC(=O)c1nc(-c2ccnn2-c2cccc(OC)c2)n2ccncc12 306129500 IFDSILFLEIKHQL-UHFFFAOYSA-N 406.446 2.357 0 40 HEAB Cc1ncsc1C(=O)N[C@@H]1CCCC[C@@]12CN(Cc1ncccc1O)CCO2 306142549 XCQAWEIMGDWUOX-YLJYHZDGSA-N 402.520 2.496 0 40 HEAB COC[C@@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 408625858 YJKQNRZIYOZICV-GOSISDBHSA-N 404.532 2.380 0 40 HEAB CS(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccccc1 408630268 QUSBZKRVLFZPDW-DHZHZOJOSA-N 413.543 2.310 0 40 HEAB COc1ccc(S(=O)(=O)N(CC(=O)NC2CC2)Cc2ccccc2)cc1OC 408919713 BPMIHVUWPBAOIA-UHFFFAOYSA-N 404.488 2.173 0 40 HEAB COC(=O)[C@@]1(C)C[C@@H](N(C)Cc2ccccc2)CCN1C(=O)c1cccn(C)c1=O 585113246 TWLBDFAUOIGKCB-FDDCHVKYSA-N 411.502 2.054 0 40 HEAB N[C](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F 1560410103 IREHGNRWOBAFPL-UHFFFAOYSA-N 406.310 2.180 0 40 HEAB CCc1ccc(S(=O)(=O)N2CCC(c3nnc4ccc(OC)nn34)CC2)s1 1888906756 NAYZXKODKYNDDD-UHFFFAOYSA-N 407.521 2.325 0 40 HEAB CCN(C(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)[C@@H]1CCS(=O)(=O)C1 3364116 FDIAZQVLFZIOBM-OAHLLOKOSA-N 418.515 2.239 0 40 HEAB COc1ccc(OC)c(Nc2nc(N)nc(CN3CCN(c4ccco4)CC3)n2)c1 3765399 RZWFFKBEWQDYCI-UHFFFAOYSA-N 411.466 2.130 0 40 HEAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(OC)cc2)c1 4414474 OOTAEANUBHWQBP-UHFFFAOYSA-N 411.458 2.403 0 40 HEAB COC(=O)c1cccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C)C4)c1 5183113 ZOCAKJGVPKJPMM-LLVKDONJSA-N 412.471 2.403 0 40 HEAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)c1 6234992 JWCFHSJENNLNQL-UHFFFAOYSA-N 404.488 2.342 0 40 HEAB C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 6472652 PGQOWJBTWKJAQR-CZJANMEQSA-N 419.518 2.159 0 40 HEAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(F)c(F)c1 7382533 HGKXNYHPGQCLDP-UHFFFAOYSA-N 409.458 2.080 0 40 HEAB CSc1nc(N2CCCC2)c2cc(C(=O)N3CCC(C(N)=O)CC3)sc2n1 7604280 MABZNFXJFOJDDI-UHFFFAOYSA-N 405.549 2.351 0 40 HEAB CCN(CC(=O)NCc1cccs1)C(=O)COc1ccc(-c2nnco2)cc1 7773921 HFKJNIFHPSRBDT-UHFFFAOYSA-N 400.460 2.342 0 40 HEAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)Cn2c(=O)oc3ccccc32)c1 8232822 BRERILCQLJUEME-UHFFFAOYSA-N 409.851 2.137 0 40 HEAB Cc1nnnn1/C(=C/c1ccccc1)C(=O)OCC(=O)c1ccc2c(c1)OCCO2 8375411 OUIASACXWYWTJO-GZTJUZNOSA-N 406.398 2.177 0 40 HEAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)c2ccc3c(c2)CCC(=O)N3)C1=O 8429112 PWAQMQPKMHXUQB-QHCPKHFHSA-N 421.453 2.316 0 40 HEAB COc1cc(F)c(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC 8583972 HCEYBMJPIABSEZ-UHFFFAOYSA-N 421.450 2.442 0 40 HEAB Cc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21 9000969 HNBLEKFGHXEARP-UHFFFAOYSA-N 415.453 2.257 0 40 HEAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1ccc(-n2cnnn2)cc1 9764405 GOWKRPFNDFZIDQ-UHFFFAOYSA-N 411.447 2.063 0 40 HEAB CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)O 9883906 FHUOIRKDJNZVMW-NHYWBVRUSA-N 402.900 2.354 0 40 HEAB COc1ccc2c(c1)OC1(CCN(C)CC1)CN(CC(=O)NC1CCCCC1)C2=O 12142653 SAHBNAQYWHCOEG-UHFFFAOYSA-N 415.534 2.443 0 40 HEAB CC[C@@H](Nc1ccc(NC(=O)CN2CCOCC2)cc1)C(=O)Nc1cc(C)on1 12545027 OSTIEAUWXMLKMH-QGZVFWFLSA-N 401.467 2.083 0 40 HEAB O=C(COC(=O)COc1ccc(Cl)cc1)NCCc1ccc2c(c1)OCCO2 12879587 WYFJMRRPLMCXSY-UHFFFAOYSA-N 405.834 2.392 0 40 HEAB CCNC(=O)NC(=O)CSc1nnc(N2C[C@@H](C)C[C@@H](C)C2)n1Cc1ccco1 12947164 IWUHHEZBVVQDFD-OKILXGFUSA-N 420.539 2.340 0 40 HEAB COc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)C3=COCCO3)cc2)cc1 12971877 VQUBHYXXRBKUCG-UHFFFAOYSA-N 405.428 2.314 0 40 HEAB CN1CCN(c2ccc(CNC(=O)NCc3cccc(NC(=O)C4CC4)c3)cn2)CC1 12985223 MCUMPCJVYMGLNI-UHFFFAOYSA-N 422.533 2.181 0 40 HEAB COc1cc(C(=O)Nc2cccc(NC(C)=O)c2)c(N(C)S(C)(=O)=O)cc1OC 13582723 KZGWOXFJPQQWLK-UHFFFAOYSA-N 421.475 2.310 0 40 HEAB COc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 15519672 GPSLPMDZCGUMJK-UHFFFAOYSA-N 406.529 2.320 0 40 HEAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCOCC3)cc2c1 19220934 NRYXQIXBBPKOSP-OAQYLSRUSA-N 416.485 2.293 0 40 HEAB COc1ccccc1CN1CCc2nc([C@@H]3CCN(C(=O)[C@@H]4C[C@@H]4C)C3)[nH]c(=O)c2C1 19462760 UBJARVAUGANOPS-CGTJXYLNSA-N 422.529 2.309 0 40 HEAB NC(=O)c1cccc(-c2ccc(C3CCN(CCC(=O)N4CCOCC4)CC3)nc2)c1 19689054 LVCILSXUWFXXEK-UHFFFAOYSA-N 422.529 2.276 0 40 HEAB Cc1c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3nc(C(C)C)cs3)C2)cnn1C 19716460 LKOFHXGBUVMZFM-CYBMUJFWSA-N 411.553 2.348 0 40 HEAB CS(=O)(=O)N1CCCC[C@@H]1C1CCN(Cc2ccnc(N3CCCC3)n2)CC1 19747016 RCPQFKJQPMTZPC-LJQANCHMSA-N 407.584 2.103 0 40 HEAB CNC(=O)c1cnc(C)nc1[C@H]1CCCCN1CCS(=O)(=O)c1ccccc1 19766985 PEYDJIHPYFRKMN-GOSISDBHSA-N 402.520 2.146 0 40 HEAB COc1cccc(O[C@H](C)C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)c1 20495860 XALKORHRQPNMOL-CQSZACIVSA-N 404.488 2.302 0 40 HEAB O=C1NC(=O)C2(CCN(C(=O)c3ccc(-c4ccc5c(c4)OCCO5)s3)CC2)N1 21473503 NUDYGCMBCUNCDE-UHFFFAOYSA-N 413.455 2.001 0 40 HEAB CCc1nc2sc([C@H](c3cccc(OC)c3)N3CCN(C(C)=O)CC3)c(O)n2n1 22855135 YHTDNZRJAJRMIG-KRWDZBQOSA-N 415.519 2.321 0 40 HEAB COC(=O)[C@@H](CCSC)NC(=O)N1CCc2[nH]cnc2[C@H]1c1cccc(OC)c1 36593575 MELGKIISZCKDQQ-SJLPKXTDSA-N 418.519 2.370 0 40 HEAB biogenic COc1ccccc1N1CCN(C(=O)Cn2nc(-c3ccccc3F)ccc2=O)CC1 40286894 IYBPFBDIIVLTDB-UHFFFAOYSA-N 422.460 2.407 0 40 HEAB COc1ccc(OC)c([C@H](C)NC(=O)CN2CCC[C@H]2CN2C[C@H](C)O[C@H](C)C2)c1 48263729 AXQSCQPXECAXDX-RDGPPVDQSA-N 419.566 2.455 0 40 HEAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H](C(=O)NC2CC2)C1)c1ccco1 50446052 WHJWCNLFBPLQQD-PKOBYXMFSA-N 409.486 2.138 0 40 HEAB CCCCn1nc(C(=O)Nc2cc(S(=O)(=O)NC3CC3)ccc2Cl)ccc1=O 58066899 CTEWRDZUVJDZRO-UHFFFAOYSA-N 424.910 2.390 0 40 HEAB C[C@H](NC(=O)CCSc1ccccc1Br)C(=O)N1CCOCC1 58169175 HHYZJMFQDSQLMG-LBPRGKRZSA-N 401.326 2.295 0 40 HEAB COc1ccc(OC)c([C@@H](C)NC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)c1 58307239 AVYVFYGRXGTQTO-OAHLLOKOSA-N 421.519 2.351 0 40 HEAB CNc1ccc(S(=O)(=O)NC)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 60341715 HDBRRZQYIPAOSX-UHFFFAOYSA-N 423.438 2.456 0 40 HEAB CN(C)C(=O)c1nc2ccc(Cl)cn2c1CN1CCC[C@H](CN2CCOCC2)C1 67675111 DXFCOGUQEGYHHW-MRXNPFEDSA-N 419.957 2.234 0 40 HEAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CNC[C@@H](Cc1ccccc1)N(C)C 89512563 SHMHSAIGIFTFGN-VQTJNVASSA-N 404.580 2.122 0 40 HEAB CC(=O)N1CCc2cc(S(=O)(=O)NC[C@@H](Cc3ccccc3)N(C)C)ccc21 95963640 DTSNZJOOFFPBJX-LJQANCHMSA-N 401.532 2.047 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC3(CC2)CN(CC(C)C)C[C@]32CCNC2=O)cc1 96100446 YOZXHBXXYGLNQT-QFIPXVFZSA-N 419.591 2.244 0 40 HEAB COc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)cc1 96286308 IJLOHBORACZXQN-SJORKVTESA-N 413.821 2.281 0 40 HEAB C[C@H](CNC(=O)[C@H](C)N1CCN([C@H](C)C(=O)N2CCCCC2)CC1)c1ccccc1 107076151 ZSKWHBOVMFKLSU-QHAWAJNXSA-N 414.594 2.313 0 40 HEAB CC(=O)Oc1ccc(N2C(=O)C[C@@H](SC(=S)N3C[C@H](C)O[C@H](C)C3)C2=O)cc1 215686252 KFBDPSHKIXOSJB-BFQNTYOBSA-N 422.528 2.371 0 40 HEAB COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2NC2CC2)cc1OC 217489419 DGNFDDZFIKUJSM-UHFFFAOYSA-N 420.487 2.497 0 40 HEAB COC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1 223364534 INVDHMWZSDGBLU-ZDUSSCGKSA-N 406.460 2.275 0 40 HEAB COC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1 225659708 TUAKVLLUQAIFTO-ZDUSSCGKSA-N 406.460 2.275 0 40 HEAB O=C(N[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1ccnc(OCC2CCOCC2)c1 253472240 KVSVVTDOTNDZRZ-HXUWFJFHSA-N 409.486 2.418 0 40 HEAB NC(=O)[C@]1(c2ccccn2)CCCN(CC(=O)Nc2ccc(N3CCCC3)cc2)C1 257232818 GMOKMYRENOWFED-HSZRJFAPSA-N 407.518 2.139 0 40 HEAB O=C(CN1C[C@@H](O)[C@H](Oc2cccc(C(=O)O)c2)C1)Nc1ccc(OC(F)F)cc1 257288572 PUSWPDJTPQAHJT-IAGOWNOFSA-N 422.384 2.049 0 40 HEAB CCOc1ccc(CNC[C@@]2(O)CCN(C(=O)CCc3ccccc3)C[C@@H]2O)cc1 585288913 ANPIXNABPNJWFT-UPVQGACJSA-N 412.530 2.132 0 40 HEAB COc1ncc(CN2CCO[C@@]3(CO[C@H](C(=O)NC4CCCCC4)C3)C2)cc1C 2056225356 MJQHLYXIEIMQEF-SIKLNZKXSA-N 403.523 2.207 0 40 HEAB C[C@H](OC(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(N2CCOCC2)cc1 2664598 YZBQTTGJXBIACI-HNNXBMFYSA-N 412.442 2.478 0 40 HEAB COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCCC(C)C)c(=O)[nH]c2c1 2952080 SYTJBDQICSVQJC-UHFFFAOYSA-N 403.479 2.199 0 40 HEAB COc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1 3557556 KCMLHSNXUNMKEM-UHFFFAOYSA-N 418.515 2.224 0 40 HEAB Nc1c(C(=O)NC2CCCCC2)nsc1C(=O)OCC(=O)NC1CCCCC1 4388832 PWTYGDOFAUBOTG-UHFFFAOYSA-N 408.524 2.394 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 4521801 LRJOMUJRLNCICJ-YQKAUVFSSA-N 402.487 2.128 0 40 HEAB biogenic CCOc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3)n(N)c2=O)cc1 4854839 BFXVQFXOSLYXFD-UHFFFAOYSA-N 411.487 2.072 0 40 HEAB COc1ccccc1NC(=O)[C@H](C)OC(=O)CSCC(=O)Nc1cc(C)on1 5037746 HHAIXQNOTYVLRP-LBPRGKRZSA-N 407.448 2.234 0 40 HEAB CCN(C(=O)COC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O)C1CCCCC1 5068029 DDBIWSPPATUHPI-QVKFZJNVSA-N 407.511 2.212 0 40 HEAB COc1cccc(C(=O)NCC(=O)O[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)c1 5889644 QEUYPPJOYVNZFP-NSDYXAQKSA-N 414.502 2.442 0 40 HEAB CC(=O)Nc1ccc(SCC(=O)OCC(=O)NC(=O)NCc2ccccc2)cc1 6051691 TTYLBYPELOQRMX-UHFFFAOYSA-N 415.471 2.306 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1c(C)csc1=O 7063262 RNLDEHWTKZHLSO-UHFFFAOYSA-N 409.533 2.340 0 40 HEAB COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)N3CCOCC3)cc2)cc1 7787298 COPGRZJYVJMXSD-NYYWCZLTSA-N 402.472 2.368 0 40 HEAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)N[C@@H](Cc2ccccc2)C1=O 8746815 WDSRFEQMBWZVFR-JXFKEZNVSA-N 422.485 2.013 0 40 HEAB CCn1nc(C(=O)OCC(=O)N(C)Cc2ccc(OC)cc2)c2ccccc2c1=O 8806827 RQLXSAAHNDRZAF-UHFFFAOYSA-N 409.442 2.240 0 40 HEAB O=C(Nc1ccc(O)cc1)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 9135250 BUXWYFUWLKPUCX-LBPRGKRZSA-N 418.500 2.436 0 40 HEAB CCc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(OC)cc3OC)c2N)cc1 9677914 NEKYMJRCFOEILZ-UHFFFAOYSA-N 424.461 2.331 0 40 HEAB CC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)c1 12029825 KGPIPHRJEXNHGP-GOSISDBHSA-N 421.496 2.102 0 40 HEAB C[C@H](C(=O)N1CCC[C@H](c2c(S(C)(=O)=O)cnc3ncnn23)C1)c1ccccc1 12118938 FWZJGABEBXSUAL-HOCLYGCPSA-N 413.503 2.038 0 40 HEAB Cc1ccc(=O)n(CC(=O)N2CC[C@@H](C(=O)OC(C)C)[C@H]2c2ccc(F)cc2)n1 12188751 FRMDUZBFYHRSGH-YLJYHZDGSA-N 401.438 2.232 0 40 HEAB C[C@@H]1CN([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C[C@@H](C)O1 13038829 JLJOORNTYDQCGH-BRWVUGGUSA-N 409.552 2.297 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN(Cn3c(CO)nc4ccccc43)CC2)c1 13058898 OYDZUPDLFZYKRJ-UHFFFAOYSA-N 414.531 2.109 0 40 HEAB C[C@H]1CCC[C@@H](C)N1C(=O)Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21 14136029 VCXVRPCCOHUKCJ-CALCHBBNSA-N 411.502 2.472 0 40 HEAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)Cc5cccs5)CC4)ncnc32)cc1 16838908 CACFMEIXARJBPJ-UHFFFAOYSA-N 419.514 2.472 0 40 HEAB C[C@H](Sc1nnc2c(Cl)cc(Cl)cn12)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 18521392 LGYIRDJARNKGIF-WPRPVWTQSA-N 423.347 2.162 0 40 HEAB CC(C)(CN1CCOCC1)CN1CCc2c(nc3cc(-c4ccco4)nn3c2O)C1 19084972 XYGPXOKEEPOJPD-UHFFFAOYSA-N 411.506 2.411 0 40 HEAB COc1cc2c(cc1OC)CN(CC(=O)NCCc1nc3ccccc3n1C)CC2 19289914 YFCPZQDHNVAOTP-UHFFFAOYSA-N 408.502 2.308 0 40 HEAB CCCc1ncc(CN2CCc3nc4cc(OC)c(OC)cc4c(=O)n3CC2)cn1 19525773 BRDGHKOYDUXOIY-UHFFFAOYSA-N 409.490 2.215 0 40 HEAB CCN1CCN([C@@H](c2ccc(OC)cc2)c2nnnn2Cc2ccc(OC)cc2)CC1 19528024 WYTDGYXRLKWLSI-QFIPXVFZSA-N 422.533 2.466 0 40 HEAB COc1ccc(CN2CCC[C@@H](c3nc4c(c(=O)[nH]3)CN(C(=O)C3CC3)CC4)C2)cc1 19555207 MHHUIOSUSOPUIY-GOSISDBHSA-N 422.529 2.453 0 40 HEAB COc1ccc(-c2cc([C@H]3CCN(C(=O)CN4CCCC4=O)C3)nc(N(C)C)n2)cc1 19585109 AEELEMLVFSTLHR-KRWDZBQOSA-N 423.517 2.157 0 40 HEAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)NCc1ccncc1 19935237 IJURWQCOOUMSKX-UHFFFAOYSA-N 409.895 2.215 0 40 HEAB CCCn1c(S)nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2c1=O 20645325 XAEPRWWRWQOQDQ-UHFFFAOYSA-N 409.515 2.453 0 40 HEAB C[C@H]1CN(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)C[C@H](C)O1 23295769 MBPPXYXEWBEFMV-KBPBESRZSA-N 415.943 2.172 0 40 HEAB CCN1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1 23423206 WIVFUQODMTVHSK-UHFFFAOYSA-N 401.532 2.042 0 40 HEAB CCN(CC)C(=O)CN(C)C(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2 23800466 SBLWSKXNKQRXJY-UHFFFAOYSA-N 400.479 2.189 0 40 HEAB Cc1nc2ncnn2c(C)c1CC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 24032601 NQDJYWZNLQABBS-UHFFFAOYSA-N 419.411 2.046 0 40 HEAB O=C(NCCC(=O)N1CCCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 24069078 IUHDAYQFBKIOIW-UHFFFAOYSA-N 407.517 2.291 0 40 HEAB O=C(CN1C(=O)CSc2ccccc21)NCC1(N2CCOCC2)CCCCC1 25452218 LLGUMFYPQHFLMQ-UHFFFAOYSA-N 403.548 2.277 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccccc3)CC2)cc1C 27050179 PBHREECPCYXQSL-UHFFFAOYSA-N 415.559 2.316 0 40 HEAB CCn1c(=O)n(C[C@@H](O)c2ccc(Cl)cc2)c2cc(S(=O)(=O)N(C)C)ccc21 28918693 SREPSCKVEBESMD-GOSISDBHSA-N 423.922 2.460 0 40 HEAB O=C1CN(CCc2cccs2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 35595111 DUDJAHTUEYGCPO-IRXDYDNUSA-N 410.948 2.458 0 40 HEAB O=C(O)[C@H]1CCCC[C@H]1C(=O)N[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 36664988 QMUQFKQGPNWQMN-ZXLDYLNASA-N 422.522 2.312 0 40 HEAB C[C@H]1CN(Cc2ccccc2CNC(=O)c2cccnc2-n2cncn2)C[C@@H](C)O1 40121458 KNTCIARHNNBTRX-CALCHBBNSA-N 406.490 2.202 0 40 HEAB CCCCN(C(=O)c1ccc(-n2ccc(C)n2)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O 40129487 YJBDCWWOPOHTIP-UHFFFAOYSA-N 424.505 2.470 0 40 HEAB CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)NCc1ccccc1)CC(=O)N2 40390528 DYLXPZXGCQQQHJ-HOTGVXAUSA-N 409.490 2.281 0 40 HEAB O=C(NC1CCN(C(=O)c2cn(-c3ccc(Cl)cc3)nn2)CC1)c1ccncc1 49406250 ZOURSEPUXLIXOE-UHFFFAOYSA-N 410.865 2.350 0 40 HEAB Cc1nnnn1[C@@H](Cc1cccc(F)c1)C(=O)NCCCN1CCc2ccccc21 58055529 RQPJXLRLKFDBRM-NRFANRHFSA-N 408.481 2.473 0 40 HEAB COc1ccc(-c2ccc(=O)n(CC(=O)Nc3nnc(C4CC4)s3)n2)cc1OC 61720493 RRJWECUQKPHZNM-UHFFFAOYSA-N 413.459 2.295 0 40 HEAB COc1ccc([C@H](C)NC(=O)Cn2ccn(-c3cc(F)ccc3C)c(=O)c2=O)cc1 67320492 PINVLRHKSLZXFE-HNNXBMFYSA-N 411.433 2.333 0 40 HEAB O=C(C[C@H](CN1CCN(c2ccc(F)cc2)CC1)C(=O)O)Nc1cccc(O)c1 71282965 FBYPPBIJQJZPNZ-OAHLLOKOSA-N 401.438 2.383 0 40 HEAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)NCc3ccco3)C3=C2C(=O)OC3)cc1 71326787 TWUQRIYERABYGW-SFHVURJKSA-N 413.455 2.195 0 40 HEAB CCn1cc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccccc3SC)=C2)c(C)n1 72337488 YXKKQOHTXURPQL-UHFFFAOYSA-N 419.532 2.435 0 40 HEAB O=C(C[C@H](CN1CCN(c2ccccn2)CC1)C(=O)O)Nc1ccc2cc[nH]c2c1 72404178 SDBMSGCOSCJDDU-QGZVFWFLSA-N 407.474 2.415 0 40 HEAB O=C(Nc1ccc(Br)cn1)[C@@H]1CCCN(C(=O)c2ccncc2O)C1 79054636 VGYUSPOLLCXJHO-LLVKDONJSA-N 405.252 2.436 0 40 HEAB CC(C)[C@@H](C(=O)N1CCN(CCc2ccccn2)CC1)N1Cc2ccccc2C1=O 79485044 BWCFWHAFEPLHCZ-QFIPXVFZSA-N 406.530 2.449 0 40 HEAB COc1ccc(-c2ccc(=O)n(CC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)n2)c(F)c1 95475372 UDGLVRNCQHXENX-OYHNWAKOSA-N 415.465 2.212 0 40 HEAB COC(=O)C[C@@H](c1cccnc1)c1c(O)nc2ccc(Br)cn2c1=O 96231978 LXEMVKOKEZCFDT-LBPRGKRZSA-N 404.220 2.253 0 40 HEAB COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@H]1C[C@@H]3C(=O)NCCCN(C)C)NC2=O 100181670 JOTYETFAAWLRLI-CAAIWKOSSA-N 401.507 2.018 0 40 HEAB CCOC(=O)[C@]1(CCSC)N[C@H](c2ccc(Cl)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 229935559 YNGKJUVRHKTHDE-DEXNDLTESA-N 410.923 2.270 0 40 HEAB CCN(CC)C(=O)c1c[nH]nc1[C@H]1CCCN(S(=O)(=O)CCc2ccncc2)C1 257227590 FQAHMYQHOALCSP-KRWDZBQOSA-N 419.551 2.039 0 40 HEAB Cc1nc(C)c(CC(=O)N2CCO[C@@H](c3ccc(Nc4ccccn4)cn3)C2)c(O)n1 257234899 GVNMJNBDPINBPG-LJQANCHMSA-N 420.473 2.475 0 40 HEAB COCCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 409184166 FMQJKBKVAWYKRU-UHFFFAOYSA-N 406.504 2.039 0 40 HEAB C[C@]1(c2cccc(-c3noc([C@H]4CC(=O)Nc5cc(F)ccc54)n3)c2)NC(=O)NC1=O 545654489 MLPPXAWEKOSSED-LHSJRXKWSA-N 421.388 2.404 0 40 HEAB O=C(NCCC1=CCCCC1)C(=O)NC[C@](O)(c1ccccc1)C1CCOCC1 575611904 IBKNBHDDEDRWFR-QHCPKHFHSA-N 400.519 2.424 0 40 HEAB CN1CCN(C(=O)c2ccc(F)c(S(=O)(=O)N(C)C)c2)[C@@H](Cc2ccccc2)C1 1538170782 VMTZMCNWQSFVOP-SFHVURJKSA-N 419.522 2.075 0 40 HEAB O=C(c1ccc(N2CCOCC2)cc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1 1888863778 NYWOFVIODOKFHQ-UHFFFAOYSA-N 421.423 2.294 0 40 HEAB Cc1cc(C)nc(N2CCO[C@@]3(CO[C@H](C(=O)NCc4ccc(F)cc4F)C3)C2)n1 2056225104 CIZDYDWPRIMRNT-GHTZIAJQSA-N 418.444 2.052 0 40 HEAB CC(C)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)O 1576120 UQGCYZMRZVUJAC-RBUKOAKNSA-N 414.458 2.455 0 40 HEAB O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)NCC(F)(F)F 3550220 VBNPEVQPXQZPTN-LJQANCHMSA-N 405.376 2.355 0 40 HEAB CS(=O)(=O)Nc1cccc(C2=NN(S(C)(=O)=O)[C@@H](c3ccccc3F)C2)c1 4036215 YJLLCPBPMPXRJK-QGZVFWFLSA-N 411.480 2.308 0 40 HEAB Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)OC(C)(C)C)C3=O)ccc21 5007678 GZSAXLISTCQOLL-NTEUORMPSA-N 403.460 2.255 0 40 HEAB CCCc1cc(=O)n(CC(=O)Nc2ccc3c(c2)OCO3)c(-n2nc(C)cc2C)n1 5254731 KACBEZORSAZPAR-UHFFFAOYSA-N 409.446 2.366 0 40 HEAB Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2snc(C(N)=O)c2N)c(C)c1 5681621 HXLPZIKMLFEKKE-UHFFFAOYSA-N 415.519 2.147 0 40 HEAB O=C(/C=C/c1ccco1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 6079959 FIIUKQKJQJFBBF-GQCTYLIASA-N 412.446 2.386 0 40 HEAB CC(=O)c1sc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc1C 6609081 URQAAGSULJIQCJ-GFCCVEGCSA-N 401.444 2.417 0 40 HEAB Cc1nnc(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)n1C1CC1 7617880 ZFXRADWAIVESES-INIZCTEOSA-N 406.533 2.234 0 40 HEAB Cc1ccc(-c2noc(CNC(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)n2)cc1 7759996 BNWFFZUUBGWMQG-UHFFFAOYSA-N 414.487 2.290 0 40 HEAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc2c(c1)CCC2 8026124 SRKKXZOEVCFCNH-QFIPXVFZSA-N 421.497 2.240 0 40 HEAB O=C(NC[C@H](O)c1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 9184382 NBXCRQOYDBKEON-LPHOPBHVSA-N 406.479 2.076 0 40 HEAB COc1cccc(CNC(=O)c2cn(C)c3c(=O)n(-c4ccc(C)cc4)c(=O)[nH]c23)c1 9821008 DUUXARMFXGTWBW-UHFFFAOYSA-N 418.453 2.265 0 40 HEAB O=C(C1=CN2CCS(=O)(=O)N=C2C=C1)N1CCC[C@@H]1c1nc2ccccc2s1 10219388 UOLCLCNGEPJFCB-OAHLLOKOSA-N 414.512 2.457 0 40 HEAB O=C(CCc1n[nH]c(=S)[nH]c1=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1 10778865 IPINZDDZANLZGO-UHFFFAOYSA-N 416.503 2.159 0 40 HEAB Cc1ccc(Cn2c3c(=O)[nH]c(=O)n(C)c3n3c(-c4ccc(F)cc4)nnc23)cc1 10965351 WYGNOEJKJXJHTP-UHFFFAOYSA-N 404.405 2.234 0 40 HEAB CON(C)S(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccncc2)c1 12781211 ZVJFPEFAPCGQHX-UHFFFAOYSA-N 400.254 2.278 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1 12809170 SFWDVZXOICAOSJ-UHFFFAOYSA-N 416.441 2.475 0 40 HEAB O=C(CSc1nnc(NC2CC2)s1)N1CCN(CCOc2ccccc2)CC1 12820348 QYPMNLWSAUMCAB-UHFFFAOYSA-N 419.576 2.428 0 40 HEAB O=C(CSc1nnnn1-c1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13411007 KCYYIEQBPSFZRD-KRWDZBQOSA-N 422.470 2.048 0 40 HEAB CCOCCCNC(=O)c1ccc(OC)c(S(=O)(=O)NCCc2ccccc2)c1 13581921 BMMSUXSNUSFAJI-UHFFFAOYSA-N 420.531 2.373 0 40 HEAB Cn1c(CCNC(=O)[C@@H]2CCCO2)nc2cc(NC(=O)COc3ccccc3)ccc21 13690037 LDANPPYUKIMKEC-FQEVSTJZSA-N 422.485 2.429 0 40 HEAB O=C1[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1cnn(Cc2ccc(Br)cc2)c1 13960228 MLWYJCCOWQZNFG-FZKCQIBNSA-N 402.248 2.361 0 40 HEAB O=C(CN1CCC(c2nc3ccccc3o2)CC1)N1CCN(c2ncccn2)CC1 14184882 AJKJXLNPJUSJAA-UHFFFAOYSA-N 406.490 2.146 0 40 HEAB CN(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1ccccc1 16187676 XOVIRJCIESUTSD-UHFFFAOYSA-N 407.923 2.309 0 40 HEAB O=C(Cc1ccccn1)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1 19401178 PVEWLPAOFXXIDU-UHFFFAOYSA-N 412.877 2.041 0 40 HEAB CCOC(=O)c1c(NC(=O)CN2C[C@@H](C)O[C@H](C)C2)c2cc(OC)ccc2n1C 20479031 NDVNDNYZNWHGTK-ZIAGYGMSSA-N 403.479 2.411 0 40 HEAB O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)OCc1noc(-c2ccsc2)n1 23007237 ZUGHFVSOXISYIL-UHFFFAOYSA-N 402.363 2.497 0 40 HEAB CS(=O)(=O)c1cccc(C(=O)N2CCC(NC(=O)c3ccc(F)cc3)CC2)c1 25211620 ATRXKNLACLDXLG-UHFFFAOYSA-N 404.463 2.264 0 40 HEAB C[C@H]1CN(S(=O)(=O)CCNC(=O)c2cccc3c4c([nH]c23)CCCC4)C[C@H](C)O1 29186408 FBQIBPQJFISUQG-GJZGRUSLSA-N 419.547 2.216 0 40 HEAB O=S1(=O)N=C(N2CCN(c3ccc(Br)cn3)CC2)c2ccccc21 31090529 WRSOMTOWYSEUBE-UHFFFAOYSA-N 407.293 2.115 0 40 HEAB C[C@@H](NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1 35288728 AIXSPIBFJIRTQZ-QZTJIDSGSA-N 401.532 2.259 0 40 HEAB CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(OC)c(OC)c3)no2)c1=O 38652697 BZLXZZREBWNZNZ-UHFFFAOYSA-N 408.414 2.299 0 40 HEAB CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Br)cc2F)C1 44949471 KXYSYCZHALDNMG-SNVBAGLBSA-N 408.293 2.045 0 40 HEAB CC(=O)Nc1ccc2c(COC(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)cc(=O)oc2c1 57704270 PYHTWUJMHXCMPK-YWZLYKJASA-N 416.455 2.249 0 40 HEAB Cc1ccc(C)c([C@@H]2NC(=O)N(CC(=O)NCc3ccccc3)C3=C2C(=O)OC3)c1 67288555 LHVLEOJAGQJNKD-NRFANRHFSA-N 405.454 2.497 0 40 HEAB Cn1c(=O)c2ccc([C@H]3CCCCN3C(=O)Cc3ccc(F)cc3)nc2n(C)c1=O 72374600 XTQHWDWRHMEHAY-GOSISDBHSA-N 410.449 2.068 0 40 HEAB CCCC(=O)N1CCc2nc(C3CCN(C(=O)c4cccnc4C)CC3)[nH]c(=O)c2C1 72398906 IEKZNOFGWRXURB-UHFFFAOYSA-N 423.517 2.178 0 40 HEAB CC(=O)N(Cc1ccc(NC(=O)C(=O)N[C@H](CCO)c2ccccc2)cc1)C1CC1 84671310 XUFGQKKOMYBOOE-OAQYLSRUSA-N 409.486 2.376 0 40 HEAB O=S(=O)(c1cc(F)ccc1F)N1CCN(c2cc(-n3cccc3)ncn2)CC1 90607855 KSEAJPOIYQOULJ-UHFFFAOYSA-N 405.430 2.056 0 40 HEAB CCC(CC)[C@H](C(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1)N1CCOCC1 95401785 NZJVVQOPLQUMGT-FGZHOGPDSA-N 421.557 2.452 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21)Nc1ccc(F)cc1 95481487 BWHGNSYALJOVLF-HOTGVXAUSA-N 401.785 2.411 0 40 HEAB CCOc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)cc1 100033083 BNZBTXCECMTAIU-ROUUACIJSA-N 411.393 2.156 0 40 HEAB O[C@@H](COC[C@@H]1C[C@@H]2CC[C@@H]1C2)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 101244325 UNWXQKNXCPTZFK-AYWYSENESA-N 402.535 2.347 0 40 HEAB C[C@H](NC(=O)CN(c1ccc(F)cc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222668684 MJCUTCKNZDCNQA-ZDUSSCGKSA-N 408.451 2.240 0 40 HEAB CCOC(=O)c1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OC)cc2)cc1 224852789 QOHUJQQHTZTSAN-UHFFFAOYSA-N 407.444 2.240 0 40 HEAB C[C@H]1CN(C(=O)[C@H](C)N2CC[C@@]3(CCC2=O)CC(=O)c2ccccc2O3)C[C@@H](C)O1 253375562 QFKMGNVUBLKGDD-IPPNXFFKSA-N 414.502 2.427 0 40 HEAB O[C@]1(CN2CCC(F)(F)CC2)CCN(Cc2cccc(CN3CCOCC3)c2)C1 257233168 GOCLGIKTDXZOJM-NRFANRHFSA-N 409.521 2.187 0 40 HEAB Cc1cc(C)n(CCOc2ccc(CN3CCC[C@]3(C)C(=O)NCCO)cc2)n1 257236182 HBCPWCQYZLESSW-JOCHJYFZSA-N 400.523 2.042 0 40 HEAB CCn1ccc(C(=O)N2CCN(C)[C@@H](C(=O)NCCCc3ccc(Cl)cc3)C2)n1 257242804 IEEQCUGFAHYACL-LJQANCHMSA-N 417.941 2.062 0 40 HEAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(SC)c2)cc1 408601338 FTIBVVSEOPUWCR-UHFFFAOYSA-N 410.517 2.351 0 40 HEAB COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCO3)c1 932171 SGHZWABNKQOYRU-UHFFFAOYSA-N 415.431 2.139 0 40 HEAB COc1ccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1OC 932371 LUAZAIADBGLCAI-UHFFFAOYSA-N 415.431 2.139 0 40 HEAB O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ncc(Cl)cc1Cl 3259226 MFOYESBPXLCNIO-UHFFFAOYSA-N 408.197 2.166 0 40 HEAB CCc1ccc2[nH]c(=O)c(CN(CCCO)C(=S)NC[C@@H]3CCCO3)cc2c1 4131996 ZXTSATYVCDFMSU-SFHVURJKSA-N 403.548 2.328 0 40 HEAB COc1cc(-c2nnc3s/c(=C/c4cccs4)c(=O)n23)cc(OC)c1OC 5025673 KNULEZPRKIIGLN-NTEUORMPSA-N 401.469 2.453 0 40 HEAB COc1cccc(-c2nnc(SCC(=O)Nc3sccc3C(N)=O)n2C)c1 6946101 BOJPYWPSHYKCNA-UHFFFAOYSA-N 403.489 2.382 0 40 HEAB COc1ccc(NC(=O)c2nnn(CC(=O)Nc3cccc(C)c3)c2N)c(OC)c1 6998994 KHPXDMZWDGLIEV-UHFFFAOYSA-N 410.434 2.077 0 40 HEAB CN(C)S(=O)(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc1Cl 8313876 CYJKUTREIMBXCX-HNNXBMFYSA-N 410.879 2.016 0 40 HEAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1 9466218 GDPMDQBOFTWHQU-MRXNPFEDSA-N 401.463 2.232 0 40 HEAB COc1cc(NC(=O)NCc2nnnn2-c2ccc(F)cc2)cc(OC)c1OC 9616559 LWIFOFVZDUNZKE-UHFFFAOYSA-N 402.386 2.149 0 40 HEAB CNC(=O)NC(=O)[C@@H](C)Sc1nnc(N2CCC[C@@H](C)C2)n1Cc1ccco1 13008414 DRDXPGXYIPXWQY-CHWSQXEVSA-N 406.512 2.092 0 40 HEAB CC[C@]1(c2ccc(NC(=O)C(=O)NCc3ccc(OC)cc3)cc2)CCC(=O)NC1=O 13691933 BTXVLDCHZJJSNG-HSZRJFAPSA-N 423.469 2.035 0 40 HEAB Cc1cc(N2CCN(C(=S)NCCCN3CCOCC3)CC2)nc2ccccc12 13693138 ANTWSRFHRDFNKO-UHFFFAOYSA-N 413.591 2.262 0 40 HEAB CC(C)(C)NC(=O)NC(=O)COC(=O)C1(c2ccc3c(c2)OCCO3)CCCC1 16167741 YZZZOPYVQVVOIM-UHFFFAOYSA-N 404.463 2.437 0 40 HEAB CC(=O)Nc1ncc(S(=O)(=O)NCC2(c3ccccc3F)CCOCC2)s1 19022989 XOKIGFODDKPNFU-UHFFFAOYSA-N 413.496 2.267 0 40 HEAB COc1ccc(CCC(=O)N2CCC(C(=O)c3cn(C)nc3N)CC2)cc1OC 19290244 QOYCIYHKHGCLGS-UHFFFAOYSA-N 400.479 2.074 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)CN2C(=O)N3CCN=C3c3cnn(-c4ccccc4)c32)C1 19462470 UBFFVZJWPASFLU-IYBDPMFKSA-N 406.490 2.379 0 40 HEAB CNc1nc(C2CCN(C(=O)c3cc(C4CC4)on3)CC2)nc2c1CN(C(C)=O)CC2 19711419 LBSAGRFMMLGSPC-UHFFFAOYSA-N 424.505 2.308 0 40 HEAB O=C(NCc1ccc(N2CCOCC2)nc1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 21122437 SDPCIWNXIUZWRN-LJQANCHMSA-N 423.517 2.479 0 40 HEAB Cc1ccc(N2C(=O)C(=O)N(CC(=O)N3c4ccccc4NC(=O)C[C@H]3C)C2=O)cc1 24978399 FFUDCLPXAAQWJD-CQSZACIVSA-N 420.425 2.054 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)NCCSCc2ccco2)Oc2ccccc21 26112599 GIBVAKGUXNJWSL-KRWDZBQOSA-N 410.517 2.246 0 40 HEAB O=C(Cn1c([C@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21)N1CCOCC1 27755938 JZEPZJQASZWEDB-IBGZPJMESA-N 418.497 2.411 0 40 HEAB CCNC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCN(C(C)=O)CC2)C[C@H]1C(C)C 30879832 LKICBSRVAFOFOL-UFYCRDLUSA-N 406.571 2.241 0 40 HEAB biogenic,in-vitro Cc1nc(NC(=O)CCNC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)sc1C 32092778 XOVDNEZNSBPJQB-CYBMUJFWSA-N 404.467 2.397 0 40 HEAB COc1ccc(-c2nnc(COC(=O)Cn3nnc(-c4ccc(C)cc4)n3)o2)cc1 32842637 ZPQOTRSCJBJCGB-UHFFFAOYSA-N 406.402 2.451 0 40 HEAB CCSc1nc(NC(C)C)c2cnn(CCNC(=O)c3snnc3C)c2n1 36660485 UTFMNWXJIHYVAW-UHFFFAOYSA-N 406.541 2.349 0 40 HEAB CCn1ncc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc21 58014621 CIWIPRTXVBZLSE-UHFFFAOYSA-N 414.487 2.329 0 40 HEAB COC(=O)[C@@H](NC(=O)Cc1nn(Cc2ccccc2)c(=O)c2ccccc12)C(C)C 71289161 HQKARQMRTWMCNW-NRFANRHFSA-N 407.470 2.301 0 40 HEAB COc1ccc(C(=O)N2CCC(c3ccc(C(=O)NC[C@@H]4CCCO4)cn3)CC2)cn1 72374422 CXZZJGUTFZFAKA-IBGZPJMESA-N 424.501 2.414 0 40 HEAB COCCN(CC(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1)C(=O)OC(C)(C)C 78809105 DLQSBYRSQRKOQE-UHFFFAOYSA-N 419.522 2.421 0 40 HEAB O=C(CN1CCN(C(=O)COc2ccc(F)cc2F)CC1)Nc1cccc(F)c1 95349357 LLZNUECGXNDAMD-UHFFFAOYSA-N 407.392 2.266 0 40 HEAB O=C(Cn1c(=O)cnc2ccccc21)NCCc1ccc(OCCN2CCCC2)cc1 95460112 QEZFQSRUAHQEOA-UHFFFAOYSA-N 420.513 2.230 0 40 HEAB CC(=O)N1CC(=O)N(c2ccsc2)C[C@]12CCN(C(=O)Cc1cccc(F)c1)C2 96050482 RXQNUPZOZINFKR-OAQYLSRUSA-N 415.490 2.296 0 40 HEAB CCOC(=O)c1nc(NC(=O)[C@@H]2CC(=O)N(C)C2)sc1-c1ccc(OC)cc1 96343502 VDFFYHMCYTVEPO-GFCCVEGCSA-N 403.460 2.412 0 40 HEAB Cc1nnc(NC(=O)[C@@H]2CC(=O)N(c3n[nH]c4cc(Br)ccc34)C2)s1 96345653 YZTQSJNVRMLBBP-MRVPVSSYSA-N 421.280 2.477 0 40 HEAB Cc1cc(C)cc(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)OCC(=O)NC3CCCC3)[C@@H]4C2=O)c1 100435248 ANIZHWPUKJCVAU-IKQBDLNTSA-N 424.497 2.192 0 40 HEAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc(F)cc1)C(=O)N1[C@@H](C)CCC[C@H]1C 104216876 SHJMBRDVVNKDJS-ZNMIVQPWSA-N 414.499 2.215 0 40 HEAB CC(=O)c1cccc(N(CC(=O)NCCOc2cccc(C)c2)S(C)(=O)=O)c1 223877315 UHNXBWHREGMBBL-UHFFFAOYSA-N 404.488 2.159 0 40 HEAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NS(=O)(=O)c1nnc(NC(C)=O)s1 225339502 GFUPRNNFYNZOLX-LBPRGKRZSA-N 412.493 2.086 0 40 HEAB CCN1CCN(C(=O)[C@@H]2C[C@H]3CC[C@H]2C[C@]32NC(=O)c3ccc(OC)cc3O2)CC1 247958661 PMZKIISTLZKPTQ-PMKZCDPUSA-N 413.518 2.114 0 40 HEAB NC(=O)CC1(COc2cccc(Cl)c2)CCN(C(=O)CCN2CCCC2=O)CC1 257278781 ODQSLVRKCZADGQ-UHFFFAOYSA-N 421.925 2.216 0 40 HEAB CC[C@@H]1Oc2ccc(S(=O)(=O)NC(=O)c3cc4c(s3)CCC4)cc2NC1=O 585280713 ABHHBNZWISWYFI-ZDUSSCGKSA-N 406.485 2.465 0 40 HEAB O=C1NCCOCCOc2ccc(C(=O)N3CCC(O)CC3)cc2Cc2cccc1c2 643575023 BNDVTXDHUSNIRY-UHFFFAOYSA-N 424.497 2.013 0 40 HEAB CC(=O)Nc1cccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)c1 932433 KIGVQMGPVYXDTO-UHFFFAOYSA-N 412.431 2.080 0 40 HEAB CCOC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)NC(=O)N[C@@]1(O)C(F)(F)F 2701380 IDABDNVWDBLHLO-CWSCBRNRSA-N 411.174 2.233 0 40 HEAB CCOc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1cc(C)ccc1OC 3428651 RPKBSKDCHFRDCK-UHFFFAOYSA-N 400.431 2.314 0 40 HEAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)OCn1nnc2ccccc2c1=O 3430262 NMTPUZJLCPHTSK-UHFFFAOYSA-N 403.320 2.361 0 40 HEAB CCOc1ccccc1-n1nnnc1SCC(=O)NC(=O)NCc1ccccc1 3496799 WFEAXVQAJFCFQM-UHFFFAOYSA-N 412.475 2.179 0 40 HEAB CCCCNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 4160480 OBIJVPVTNJHTDC-UHFFFAOYSA-N 404.536 2.295 0 40 HEAB Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1Cc1ccc(Br)cc1 4370663 DZUVEGNFSNNDQG-UHFFFAOYSA-N 416.279 2.114 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCC(C)C)c1 4554350 SINFGMLCOBZTMC-GOSISDBHSA-N 423.579 2.125 0 40 HEAB COC(=O)c1ccc(NC(=O)CN2CCC(NC(=O)c3ccccc3F)CC2)cc1 4908951 IBTPCALTSONLFY-UHFFFAOYSA-N 413.449 2.445 0 40 HEAB COc1ccc(CCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1 6760280 AGIIPKCGNSHUFN-OAQYLSRUSA-N 410.470 2.139 0 40 HEAB C[C@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)c1nc2ccccc2c(=O)[nH]1 7140343 RKYVKTCDMBDVLZ-ZDUSSCGKSA-N 412.446 2.172 0 40 HEAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)NC[C@H]1CCCO1 7318302 XQUFUEQSWZSYIY-QGZVFWFLSA-N 401.536 2.250 0 40 HEAB O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 8709238 RIIFZZCYRPZFPC-XNTDXEJSSA-N 423.498 2.026 0 40 HEAB CCCSc1nc(NCCOC)c2cnn(CCNC(=O)c3ccco3)c2n1 8794975 NTGKXWZFSGOLMW-UHFFFAOYSA-N 404.496 2.410 0 40 HEAB NC(=O)c1ccc(NC(=O)CSc2nnc3n2CCN3c2ccc(F)cc2)cc1 9574006 GGCZWQHNDDYWRC-UHFFFAOYSA-N 412.450 2.399 0 40 HEAB CCOC(=O)CCn1c(=O)c2c(nc3n(C4CCCCC4)c(C)c(C)n23)n(C)c1=O 9829522 ZDMHQWPSRBZRMS-UHFFFAOYSA-N 415.494 2.225 0 40 HEAB Cc1nc(SCC(=O)Nc2ccc(C)c(Cl)c2)c2c(=O)n(C)c(=O)n(C)c2n1 11758049 PBYQJGMFUZVVSM-UHFFFAOYSA-N 419.894 2.028 0 40 HEAB O=C(Nc1nc(CCC(=O)N2CCN(c3ncccn3)CC2)cs1)c1ccccc1 11835038 GYLGAWRTYRCWAW-UHFFFAOYSA-N 422.514 2.467 0 40 HEAB COc1ccc(NC(=O)[C@@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1 12414570 GVQDUWMXTZCKQG-CQSZACIVSA-N 401.366 2.383 0 40 HEAB C[C@@H](C(=O)NCc1ccccc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 12472644 HJNRZNBPYCGHIP-ZDUSSCGKSA-N 423.498 2.176 0 40 HEAB Cc1cc(N2CCCC2)ccc1NC(=O)CN(C)S(=O)(=O)c1c(C)noc1C 12742178 BACGFFBFVDQKPZ-UHFFFAOYSA-N 406.508 2.459 0 40 HEAB C[C@@H](C(=O)Nc1c(F)cccc1F)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12887166 SMSPSLDDVRGKHY-HNNXBMFYSA-N 423.485 2.439 0 40 HEAB C=C1c2cc(OC)c(OC)cc2C[C@@H]2N1C(=O)[C@H](C)N1C(=O)c3ccccc3[C@@]21O 12888452 MYDISRGNUUMTEC-BNXMZRKRSA-N 406.438 2.131 0 40 HEAB biogenic Cn1c(=O)c2c(ncn2CCCC(=O)OCc2cccc3ccccc23)n(C)c1=O 12954969 MBPRGVNTALLVAI-UHFFFAOYSA-N 406.442 2.111 0 40 HEAB Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NC2CCCCCC2)ccc1F 13371931 XKTZDEYRQBGSAH-ROUUACIJSA-N 403.541 2.386 0 40 HEAB CC(C)(C)NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 13987600 OYQQDWMPDCULFA-GOSISDBHSA-N 408.454 2.352 0 40 HEAB CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1 14030380 IJSOQVQLADMVSA-UHFFFAOYSA-N 407.517 2.496 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)c1 14827905 XVVOHCULAGCRIK-UHFFFAOYSA-N 414.487 2.135 0 40 HEAB COc1ccc(C(=O)Nc2ccc3c(c2)OCCCO3)cc1S(=O)(=O)N(C)C 15618742 LKJPXZGRJJIEHS-UHFFFAOYSA-N 406.460 2.359 0 40 HEAB C[C@@H]1C[C@@H]1C(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccncc1)C2 19463367 PQELZNRWMQQDON-DKSSEZFCSA-N 421.501 2.073 0 40 HEAB COc1cc(CCC(=O)N2CC[C@@H](C(=O)c3cnn(-c4ccccc4)c3N)C2)on1 19550396 YHFQDJALXFAYOO-CQSZACIVSA-N 409.446 2.115 0 40 HEAB COc1ccc(CN2CCc3c(O)nc([C@H]4CCN(C(=O)C5CC5)C4)nc3C2)cc1 19555609 HTYNNVUJKHUTTK-KRWDZBQOSA-N 408.502 2.475 0 40 HEAB CNc1nc([C@H]2CCCN(C(C)=O)C2)nc2c1CN(C(=O)c1scnc1C)CC2 19710557 YTZXXZYYRJMRDU-AWEZNQCLSA-N 414.535 2.208 0 40 HEAB COc1cc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1 19824010 UISXXQPGFGWALQ-UHFFFAOYSA-N 413.474 2.189 0 40 HEAB C[C@H](C(=O)NCCc1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22802415 KTKXXXZALZOFBT-MRXNPFEDSA-N 401.532 2.342 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)NCCSCc2ccco2)Oc2ccccc21 26112605 GIBVAKGUXNJWSL-QGZVFWFLSA-N 410.517 2.246 0 40 HEAB COc1ccc(C(=O)NCC(=O)NC[C@H](c2cccs2)N2CCCC2)cc1OC 27605931 JUZHBEXIGBINKK-MRXNPFEDSA-N 417.531 2.448 0 40 HEAB CCN1CCN(S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3F)c2)CC1 36184040 FIWPFAICQHPQBE-UHFFFAOYSA-N 421.494 2.413 0 40 HEAB CN(C(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl)[C@H]1CCS(=O)(=O)C1 40074023 PNFAWBSNTNRCIO-WFASDCNBSA-N 419.330 2.244 0 40 HEAB COc1cccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCCO3)N(C)C)c1 47032889 WMWNXBIFFYUQFZ-GOSISDBHSA-N 406.504 2.438 0 40 HEAB CSCC[C@@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1nnc2ccccn12 53053744 HCHLWDAVBTUBRR-OAHLLOKOSA-N 408.487 2.119 0 40 HEAB CCOCCN(Cc1ccc(C(=O)O)o1)C(=O)C1CCN(c2cnccn2)CC1 95463886 INSYNUWZZJDIKV-UHFFFAOYSA-N 402.451 2.050 0 40 HEAB COCCn1ccc2c(NC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)cccc21 96115476 BGRHZOSUGFMTCI-SFHVURJKSA-N 406.442 2.367 0 40 HEAB biogenic CC(C)N1CCN(CC2CC2)C[C@@H]1c1nnc2ccc(C(=O)NCC(F)(F)F)cn12 96156795 BQRFRKXZVDAMJE-MRXNPFEDSA-N 424.471 2.499 0 40 HEAB Cc1cc(C)cc(N2C(=O)[C@H]3N=NN(CC(=O)NCc4ccc(F)cc4)[C@@H]3C2=O)c1 101083573 CTTYRJMWZSMJCA-OALUTQOASA-N 409.421 2.052 0 40 HEAB COC(=O)CCC(=O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O 169615619 WCLZOQJNIKVXHY-PDEDDWMBSA-N 422.562 2.470 0 40 HEAB CC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3ccccc3F)c(=O)n12 195559206 ZMJKGTOCQYGUEE-LXOCYNHOSA-N 408.454 2.414 0 40 HEAB CN(CCCC(=O)NCc1nc(-c2ccccc2)no1)S(=O)(=O)c1ccccc1 219728583 PXBPOAPNXVZZSO-UHFFFAOYSA-N 414.487 2.454 0 40 HEAB CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)C)c(C)c2)c1 223248602 ZOGPCRJVJLYJJG-UHFFFAOYSA-N 405.476 2.221 0 40 HEAB Cc1c(NS(C)(=O)=O)cccc1C(=O)NCc1ccc(CN2CCOCC2)cc1 224561735 JJQDQKVMBAQPPI-UHFFFAOYSA-N 417.531 2.129 0 40 HEAB COc1ccc(NC(=O)c2nnc3n2C[C@@H]2CN(C(=O)c4ccoc4)C[C@@H]2C3)cc1 306124544 BTJPDOQWCPYYLQ-GJZGRUSLSA-N 407.430 2.077 0 40 HEAB Cc1ccc(C(=O)NC[C@@H]2CC[C@@]3(COCCN(Cc4cnc(C)nc4)C3)O2)cc1 306126416 DUXHJIZMVLRIJA-JTHBVZDNSA-N 410.518 2.273 0 40 HEAB CCOc1ccc(NC(=O)COc2ccccc2[C@@H]2CC(=O)N=C3N=CNN32)cc1 409375780 PFGGBJKENIRYNV-KRWDZBQOSA-N 407.430 2.279 0 40 HEAB Cc1ccc2c(c1)CC[C@@H]2NS(=O)(=O)c1cccc(S(=O)(=O)NC2CC2)c1 509800836 ACYCVFTUCYLBDB-IBGZPJMESA-N 406.529 2.402 0 40 HEAB COCCn1cnc2c(N3C[C@@H]4CN(C(=O)Nc5ccc(C)cc5)C[C@H]4C3)ncnc21 1888930648 PITAKRKVFUJIJX-IAGOWNOFSA-N 421.505 2.381 0 40 HEAB Cn1ccc(C(=O)N2CCC[C@@]3(CC=CCc4ccccc4OCC(=O)NC3)C2)n1 2037819045 WQQCHHYERLRZGP-HSZRJFAPSA-N 408.502 2.340 0 40 HEAB O=C(NCc1ccccc1)[C@@H]1C[C@]2(CO1)CN(Cc1ncc(C(F)(F)F)[nH]1)CCO2 2056225755 AVHCUROMJQMIKD-HNAYVOBHSA-N 424.423 2.105 0 40 HEAB COc1ccc(CNC(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)cc1 932372 MGZFHICIZOXAEY-UHFFFAOYSA-N 415.475 2.097 0 40 HEAB C[C@@H](OC(=O)c1cc2ccccc2cc1O)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3348056 GFDFWBDKRCWASF-GFCCVEGCSA-N 414.439 2.377 0 40 HEAB CC(C)(C)NC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 4161148 JSEVLBLLFJTLNF-UHFFFAOYSA-N 409.899 2.039 0 40 HEAB Cc1cc(C)n(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1 5001277 IPJYBWTZDPSORY-UHFFFAOYSA-N 404.536 2.040 0 40 HEAB Cc1ccc(CN(C(=O)[C@H]2COc3ccccc3O2)[C@@H]2CCS(=O)(=O)C2)cc1 6922821 VZKYRCXWWDGFKX-YLJYHZDGSA-N 401.484 2.351 0 40 HEAB Cc1csc(NC(=O)CSc2nnc(CCNC(=O)c3cccs3)n2C)n1 8442196 YOGBDDGXOXEUAS-UHFFFAOYSA-N 422.561 2.345 0 40 HEAB COC(=O)c1ccc(/C=c2\sc3nnc(-c4ccc(OC)c(OC)c4)n3c2=O)cc1 9187931 VHPIDXVRBIQPAX-YVLHZVERSA-N 423.450 2.170 0 40 HEAB C[C@H](Sc1nc(-c2cccs2)n[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9963501 XBNURYIBMUKISL-VIFPVBQESA-N 409.518 2.300 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)Nc2cc(C(=O)OC)ccc2C)ccc1OC 10008902 GHADBGSVWQGOOK-UHFFFAOYSA-N 406.460 2.341 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H](c2ccccc2)n2nnnc2N1 10232331 HUDICMRMBCCZQX-GOSISDBHSA-N 421.413 2.015 0 40 HEAB COc1ccc(NC(=O)Cn2ncn3nc(-c4ccccc4)cc3c2=O)cc1OC 11666369 WVCYDJYSZHOHIW-UHFFFAOYSA-N 405.414 2.214 0 40 HEAB Cc1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)c(C)c1 11858109 KJKCMUIZNIVKDZ-UHFFFAOYSA-N 408.501 2.479 0 40 HEAB COc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O 12602469 DGKZWYXIRUIDEG-STQMWFEESA-N 408.838 2.006 0 40 HEAB CC(C)[C@@H](NC(=O)c1cccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1)C(=O)O 13576602 FDWHJQPUYLRTSP-RBUKOAKNSA-N 421.453 2.419 0 40 HEAB O=C(COc1cccc(Cl)c1)N1CCN(c2ccc3nnc(C4CC4)n3n2)CC1 13701082 KUOUUWVUXAUSTC-UHFFFAOYSA-N 412.881 2.383 0 40 HEAB O=C(CN1CCN(C(=O)C2CC2)CC1)Nc1ccccc1C(=O)Nc1ccccc1 13988510 XQOZESMCSAWMKF-UHFFFAOYSA-N 406.486 2.432 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCC(=O)Nc2cccc(Cl)c2C)cc1 15089968 XKGMKHOEZYYDFB-UHFFFAOYSA-N 423.922 2.332 0 40 HEAB NS(=O)(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(c3cccc4ccccc34)C2)c1 15630044 PLWJKRIKJATGFI-HNNXBMFYSA-N 409.467 2.479 0 40 HEAB Cc1nn(-c2nc(C)c(C)c(=O)[nH]2)c(C)c1CCC(=O)NCc1ccc2c(c1)OCO2 16980764 HSPVRGQFYBRNMA-UHFFFAOYSA-N 423.473 2.167 0 40 HEAB COc1ccccc1CC(=O)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1 19569492 GEZONKRSIGYPRF-UHFFFAOYSA-N 407.470 2.001 0 40 HEAB COc1ccc(C2=N[C@@]3(c4c[nH]c5ccccc45)C(=O)N(C)C(=O)N(C)C3=NN2)cc1 19703367 KLJVCKUFWMTTSL-JOCHJYFZSA-N 416.441 2.259 0 40 HEAB biogenic COCC(=O)N1CCC(c2ncc(C(=O)NCc3ccccc3OC)c(C)n2)CC1 19766559 PAVXGZAYBUTHSA-UHFFFAOYSA-N 412.490 2.076 0 40 HEAB Cn1cc(CN2CCN(C(=O)c3ccc(COc4ccc5c(c4)OCO5)o3)CC2)cn1 20028676 GGMAXZQSEADBEE-UHFFFAOYSA-N 424.457 2.279 0 40 HEAB O=C(Cn1nc(S(=O)(=O)c2ccccc2)ccc1=O)Nc1ccc(Cl)cc1 23126253 ZCSPUKGLWJARGY-UHFFFAOYSA-N 403.847 2.368 0 40 HEAB CON(C)C(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 24454647 CZYJTRFFYACQCO-OAHLLOKOSA-N 404.492 2.133 0 40 HEAB COc1ccc(OC)c(CNC(=O)CN2C(=O)N[C@@](C)(c3ccc(C)cc3)C2=O)c1 26394294 FCWRHEQOWFKVSF-QFIPXVFZSA-N 411.458 2.096 0 40 HEAB Cc1ccc(O[C@@H](C)C(=O)NCCCN(Cc2cccnc2)S(C)(=O)=O)cc1 32927982 PYOXXJOJYBDOKX-KRWDZBQOSA-N 405.520 2.125 0 40 HEAB CN(CC(=O)N1CCOCC1)C(=O)CN1CCc2sccc2[C@@H]1c1cccs1 35362758 HNSFBXAOFPENJC-HXUWFJFHSA-N 419.572 2.074 0 40 HEAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(C(=O)C(=O)NC(C)C)CC2)cc1 36385124 KCVDINPPDHYOTL-NRFANRHFSA-N 422.529 2.344 0 40 HEAB CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2N2CCc3ccccc3C2)cc1 36593457 JYSWZUGHPNGASC-RTWAWAEBSA-N 419.568 2.247 0 40 HEAB Cc1cc(C(=O)CN2CCN(c3nnnn3-c3ccccc3)CC2)c(C)n1C1CC1 40086139 YFERRMHJLWZGTI-UHFFFAOYSA-N 405.506 2.420 0 40 HEAB CCc1nn2c(nnc3c(=O)n(-n4c(C)nnc4C)ccc32)c1-c1ccc(F)cc1 40391706 JSMHGFHYSZVJGR-UHFFFAOYSA-N 404.409 2.327 0 40 HEAB O=C(Nc1ccc(-n2cncn2)cc1C(F)(F)F)N1CCN(c2cnccn2)CC1 47673949 YMOAHBUUFIJIEN-UHFFFAOYSA-N 418.383 2.430 0 40 HEAB O=C(NCc1ccc(N2CCCCCC2)nc1)c1cccc(CN2C(=O)CNC2=O)c1 48300752 REULIBNKHZZKJH-UHFFFAOYSA-N 421.501 2.444 0 40 HEAB COc1cccc(NC(=O)[C@@H]2CC(O)=Nc3c2c(=O)[nH]c(=O)n3CCC(C)C)c1 49551693 VIYQVSLDSIGQSH-CQSZACIVSA-N 400.435 2.305 0 40 HEAB COCCNC(=O)CSc1nc2ccsc2c(=O)n1Cc1cccc(OC)c1 57426147 DDVMWNLRXQLYPS-UHFFFAOYSA-N 419.528 2.370 0 40 HEAB COc1ccc(OC)c(-c2cc(C(=O)N3CCC4(CC3)OCCCO4)n(C)n2)c1 77200962 WPIPUCCXADQDDW-UHFFFAOYSA-N 401.463 2.474 0 40 HEAB CS(=O)(=O)c1ccc(S(=O)(=O)N2CC(OCCCc3ccccc3)C2)cc1 79012938 RGOQLPJUONKVPX-UHFFFAOYSA-N 409.529 2.112 0 40 HEAB C[C@@H](Oc1ccccc1Br)C(=O)N[C@H]1CCC(=O)N[C@@H]1c1cnn(C)c1 79021558 RVNGCIXWCNOZMK-HYSWKAIVSA-N 421.295 2.086 0 40 HEAB COc1ccccc1[C@H](c1nnnn1Cc1ccccc1)N1CCC(C(N)=O)CC1 95232851 BTBMIAIDNZKSDO-HXUWFJFHSA-N 406.490 2.017 0 40 HEAB O=C1CCc2cc(S(=O)(=O)N3CCC[C@H](c4nncn4C4CC4)C3)ccc2N1 95461617 BBDNLNDSZKJPDH-AWEZNQCLSA-N 401.492 2.066 0 40 HEAB COc1ccc(-c2ccc(=O)n(CC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)n2)c(F)c1 101685476 BXRNJIOTNGNJFI-OKILXGFUSA-N 417.437 2.065 0 40 HEAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O 102398704 CPEZLLNHEHGIRG-OKILXGFUSA-N 421.444 2.317 0 40 HEAB COc1ccccc1[C@@H](C)NS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 222625093 NLDASSVAIDWYCT-CYBMUJFWSA-N 418.471 2.397 0 40 HEAB COc1ccc(S(=O)(=O)NCCCc2ccccc2)cc1N1C(=O)CCC1=O 222768769 VWLHXYNBVDXMIP-UHFFFAOYSA-N 402.472 2.260 0 40 HEAB O=C(NCCOCc1ccccc1)C1CCN(S(=O)(=O)c2cccs2)CC1 224372400 ZNDLXZNHDKIZKY-UHFFFAOYSA-N 408.545 2.482 0 40 HEAB Cc1cccc(OCCNC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c1 225123460 HURIKEJVFKISPY-MRXNPFEDSA-N 406.504 2.353 0 40 HEAB CCNS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1OCC 408697882 MFMSUUBIMHDICO-UHFFFAOYSA-N 406.460 2.407 0 40 HEAB COc1ccccc1[C@@H](NC(=O)N1CCN(CC(=O)NC2CC2)CC1)c1ccccc1 517489540 NUVSJQLXPGVOSB-QHCPKHFHSA-N 422.529 2.390 0 40 HEAB Cn1cc(C(=O)N2C[C@H]3OC[C@H](CNC(=O)c4cccnc4)[C@H]3C2)c2ccccc21 575404123 LQSMEIXRJUDJCF-YRISNDGFSA-N 404.470 2.090 0 40 HEAB CN(C)c1ccc(CC(=O)N2CCC3(CC2)CO[C@H](CN2CCC[C@H](O)C2)C3)cc1 585104578 QNZZBFPVQGNVDE-VXKWHMMOSA-N 415.578 2.150 0 40 HEAB Cc1nn(C)c(C)c1S(=O)(=O)N(C)C1CN(Cc2noc3ccc(Cl)cc23)C1 1775973944 TYFCXFWOAOVXQP-UHFFFAOYSA-N 423.926 2.336 0 40 HEAB Cn1c(SC[C@@H]2NS(=O)(=O)N=C3CCCCCN32)nnc1-c1ccccc1 2655141 CKEFNBPHXJEXEW-OAHLLOKOSA-N 406.537 2.023 0 40 HEAB CC(C)NC(=O)NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N 4463910 XRSDDRXMYHIJEO-UHFFFAOYSA-N 417.516 2.165 0 40 HEAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccccc1OC 9761790 RWLSNCBLCOONBE-UHFFFAOYSA-N 423.425 2.435 0 40 HEAB C[C@H]1CCc2ccccc2N1CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 10053696 VKRQBCDGPGJXJU-INIZCTEOSA-N 419.572 2.422 0 40 HEAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCN(C)C)c2ccc(C)c(C)c2)cc1 10111538 PEZQYQWDEXIAAM-UHFFFAOYSA-N 403.548 2.485 0 40 HEAB CCOc1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)N(C)C)cc1 10505074 SGLQMOJMYAETEP-GOSISDBHSA-N 406.504 2.438 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccco1 11614299 OCJBEYZZNOAWTG-LYPXWFNGSA-N 424.478 2.400 0 40 HEAB C[C@@H]1C[C@@H](C)CN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1 12814464 XPLFVZHJZJSCER-HZPDHXFCSA-N 422.547 2.363 0 40 HEAB O=C1CCCN1c1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc3ccccn23)cc1 12879873 DQCNEWNOZSBELF-QGZVFWFLSA-N 411.487 2.382 0 40 HEAB CCOc1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1S(=O)(=O)N(C)C 13015218 QRGSOOKZLPFSHI-UHFFFAOYSA-N 415.471 2.429 0 40 HEAB CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(OC)cc(OC)c2)c(=O)[nH]c1=O 13062868 FJGZWQTYKDLCJL-UHFFFAOYSA-N 418.494 2.239 0 40 HEAB Cc1cccc2c(=O)n(CCC(=O)NCC3(N4CCOCC4)CCCCC3)cnc12 14186802 QULFJFMKURXWPM-UHFFFAOYSA-N 412.534 2.246 0 40 HEAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1 18033296 CZFIZKOABJIXHJ-LWYYNNOASA-N 419.412 2.431 0 40 HEAB COc1ccc(CC(=O)N2CCCC[C@@H]2c2nc(O)c3c(n2)CN(C(C)=O)CC3)cc1 19018949 VKWLBZVFTRBWLI-HXUWFJFHSA-N 424.501 2.392 0 40 HEAB O=C(C1CC1)N1CCc2nc([C@@H]3CCCCN3C(=O)c3ccccc3)[nH]c(=O)c2C1 19368822 QZWAOSNIGYEPJJ-IBGZPJMESA-N 406.486 2.432 0 40 HEAB CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCN(S(=O)(=O)N(C)C)C3)cc2N1 19451393 NHMDKDYAACSHJD-MBNYWOFBSA-N 409.478 2.422 0 40 HEAB CNc1nc(C2CCN(C)CC2)nc2c1CN(S(=O)(=O)c1ccccc1)CC2 19710489 GOTGSJJFJVYGRQ-UHFFFAOYSA-N 401.536 2.075 0 40 HEAB Cc1cc2cc([C@@H](c3nnnn3Cc3ccco3)N3CCOCC3)c(=O)[nH]c2cc1C 20109297 XANRDMMYRXQCNB-FQEVSTJZSA-N 420.473 2.194 0 40 HEAB CN1CCN(C[C@@H](O)COc2ccc(Br)cc2Br)CC1 22918087 PJZYPJDCIBYRBD-GFCCVEGCSA-N 408.134 2.199 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(-c3nnco3)c2)cc1 23075417 MCRLWRMRXWFKON-UHFFFAOYSA-N 414.443 2.198 0 40 HEAB O=C(O)CNC(=O)c1ccc(NS(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1 24360221 SMILIRZRPOJNJV-UHFFFAOYSA-N 418.349 2.200 0 40 HEAB NS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1 25050973 VWWHXBAIUQBKBC-QGZVFWFLSA-N 402.472 2.473 0 40 HEAB CCC(CC)c1nnc(NC(=O)C2CCN(c3ccc4nnnn4n3)CC2)s1 25578944 WDNAOIPYZWDDAX-UHFFFAOYSA-N 401.500 2.130 0 40 HEAB NS(=O)(=O)c1ccc(OCCN2CCCN(Cc3ccc(F)cc3)CC2)cc1 28171100 YNLQHTYMQULLHT-UHFFFAOYSA-N 407.511 2.060 0 40 HEAB C[C@@H](OC(=O)CCc1nc(-c2ccccn2)no1)C(=O)NC(=O)NC1CCCCC1 32912297 XLKWBMSIGYFOEV-CYBMUJFWSA-N 415.450 2.154 0 40 HEAB Cc1cc(N(C)C)nc(NCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n1 38670736 WOVXPZGRLGDAPH-UHFFFAOYSA-N 419.429 2.140 0 40 HEAB CCOc1cccc(CNC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c1 38753313 DGJICXKRGZTYLI-UHFFFAOYSA-N 422.503 2.185 0 40 HEAB CC(C)[C@@H](NC(N)=O)C(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 40039027 IYSWFMDGXPZMBA-QGZVFWFLSA-N 401.536 2.147 0 40 HEAB COc1cccc(N2C[C@H](C(=O)N3CCC[C@H](c4nnc5ccccn45)C3)CC2=O)c1 40059531 KDNJKMGREQPDCT-DLBZAZTESA-N 419.485 2.497 0 40 HEAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)NCCN2CCCC[C@@H]2C)C(C)C)c1 40107553 FEQQPXLECBVUBP-OXJNMPFZSA-N 405.539 2.449 0 40 HEAB CSc1nccn1-c1cccc(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)c1 40142053 BQMVPHRZRSDRCQ-UHFFFAOYSA-N 408.487 2.178 0 40 HEAB CS(=O)(=O)N[C@@H]1CCCN(C(=O)Nc2cccc(-c3nc(C4CC4)no3)c2)C1 48251839 KFCIHHREMDMWRU-OAHLLOKOSA-N 405.480 2.160 0 40 HEAB Cc1ccc(Oc2nccn3c(=O)n(CC(=O)NCc4ccc(F)cc4)nc23)cc1 49008491 SICWUAXUJAFBJB-UHFFFAOYSA-N 407.405 2.447 0 40 HEAB COC(=O)C1=C(CNC2CCCCC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 57731171 SYUGNINXMYINRI-IBGZPJMESA-N 403.479 2.407 0 40 HEAB COC(=O)c1ccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 64988527 HQGCQLZJAZBTFA-SFHVURJKSA-N 418.471 2.337 0 40 HEAB COC(=O)c1sc(NC(=O)CC[C@H]2NC(=O)c3ccccc3N=C2O)nc1C 79484476 OISCZZKTXFMKIV-GFCCVEGCSA-N 402.432 2.357 0 40 HEAB COC(=O)[C@H](NC(=O)Cc1nn(Cc2ccccc2)c(=O)c2ccccc12)C(C)C 80338372 HQKARQMRTWMCNW-OAQYLSRUSA-N 407.470 2.301 0 40 HEAB CC(C)n1c(CNC(=O)CCCN2C(=O)c3nccnc3C2=O)nc2ccccc21 96232686 UWAWAJPYRFYUAS-UHFFFAOYSA-N 406.446 2.100 0 40 HEAB Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)CN3CCOCC3)CC2)on1 100743640 BKSGHOSUJTYEDD-HDICACEKSA-N 413.522 2.471 0 40 HEAB CCOc1ccc(CCNC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1OCC 103066336 UIQMMEXPERDFMH-CALCHBBNSA-N 400.475 2.094 0 40 HEAB Cc1noc(C)c1CC(=O)N1CCC(c2cc(C(=O)NCC(F)(F)F)[nH]n2)CC1 225564302 MWHSRMBAUAIXJN-UHFFFAOYSA-N 413.400 2.255 0 40 HEAB CCc1cccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@@H](O)[C@@H]2NC(C)=O)c1 245241337 AOXLQHNMFWGYAA-DTILQVPTSA-N 413.470 2.333 0 40 HEAB O=C(CCS(=O)(=O)c1ccccc1)NC[C@@H](c1ccco1)N1CCSCC1 253406195 UIEZILMGHLIQPL-KRWDZBQOSA-N 408.545 2.350 0 40 HEAB NC(=O)C1CCN(C(=O)[C@H]2[C@@H]3[C@H]2CC[C@]32CC(=O)c3cc(Cl)ccc3O2)CC1 253614612 OJKJRCDGIWWPDW-OTUCFGOJSA-N 402.878 2.424 0 40 HEAB Cc1nc(-c2nccn2C)cc([C@@H]2CCCCN2C2CCN(S(C)(=O)=O)CC2)n1 257202012 AKCUDBYSPHVQTP-IBGZPJMESA-N 418.567 2.137 0 40 HEAB CC1CCN(CC(=O)N2CCC[C@](COc3ccc(F)cc3)(CC(N)=O)C2)CC1 257296431 RCVDDQAJZBXCBD-QFIPXVFZSA-N 405.514 2.421 0 40 HEAB CCOc1ccc(-c2cc(C(=O)N3CC[C@H](O)[C@@H](NC(=O)C(C)C)CC3)[nH]n2)cc1 257314585 UXPYVJKXNLJKDM-PXNSSMCTSA-N 414.506 2.213 0 40 HEAB COc1ccc2cc(C(=O)N3CCC(n4c(O)nc5ncccc5c4=O)CC3)[nH]c2c1 390832346 YUZIFOUJYSADCA-UHFFFAOYSA-N 419.441 2.464 0 40 HEAB COC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 408595378 RRRZHPDFPFHDOM-INIZCTEOSA-N 418.515 2.358 0 40 HEAB COC[C@@H](C)NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 408615652 BTHMLQLRZUSWMT-MRXNPFEDSA-N 406.504 2.350 0 40 HEAB CN(C)CCNC(=O)C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O 524731841 MFMIUKKQKUPNCA-OAHLLOKOSA-N 424.453 2.427 0 40 HEAB biogenic CCO[C@H](C)c1noc(CN2CCCN(Cc3nc([C@@H](C)OCC)no3)CC2)n1 605705126 STSIDZCLWDYAPN-HUUCEWRRSA-N 408.503 2.356 0 40 HEAB Cc1cnc(OC[C@]23CCC[C@@H]2CN(S(=O)(=O)c2c(C)nn(C)c2C)C3)nc1 1888879068 NXXAREYCHFYSIB-VQIMIIECSA-N 405.524 2.005 0 40 HEAB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)N(NC(=O)c2ccccc2)C1=S 1427468 NJKCFMZJUDWQGD-MRXNPFEDSA-N 414.462 2.317 0 40 HEAB COc1ccc(C(=O)Nc2cc(F)ccc2F)cc1S(=O)(=O)N1CCOCC1 3611396 LQESRUTXNZVWHZ-UHFFFAOYSA-N 412.414 2.247 0 40 HEAB Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCCCC1 4148108 QXHLYCPCLHMOMM-UHFFFAOYSA-N 403.533 2.344 0 40 HEAB COCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cccc(Cl)c2C)n(C)c1=O 4249485 XXPKJWMNFOPOMP-LBPRGKRZSA-N 417.897 2.293 0 40 HEAB CCOCCCn1c(C)c(C)n2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc12 4370734 IFVFKVLOXNALRU-UHFFFAOYSA-N 409.490 2.241 0 40 HEAB COc1cc(C(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC 5195501 TWOBEWUTKTXYSM-CQSZACIVSA-N 409.460 2.135 0 40 HEAB Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C(=O)NCCC1=CCCCC1 5339813 OASPEAKZKGPBEU-UHFFFAOYSA-N 405.520 2.480 0 40 HEAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cn1 6822549 GBJGJKPQYQOWDW-UHFFFAOYSA-N 411.430 2.408 0 40 HEAB COC(=O)CN1C(=O)/C(=C/c2c(OC)ccc3ccc(OC)cc23)N(C)C1=S 8091399 CHJWJTRTOGTOCF-YBEGLDIGSA-N 400.456 2.430 0 40 HEAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc(N2CCCS2(=O)=O)cc1 8231030 KWYRSJZFRLDLJD-SFHVURJKSA-N 403.504 2.386 0 40 HEAB COc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2C)N(C)C)cc1 8391361 GTOKFCBZOYAXFZ-HXUWFJFHSA-N 419.547 2.287 0 40 HEAB CSc1ncccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C 9096935 MKSMETIDXCXTJO-UHFFFAOYSA-N 423.516 2.158 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccnc3)C2)cc1 9418422 IOKRFEPQLNSENK-OAHLLOKOSA-N 402.476 2.079 0 40 HEAB COC(=O)c1cc(NC(=O)c2ccc(C)c(NS(C)(=O)=O)c2)cc(C(=O)OC)c1 10368972 QDMPYIDHENISME-UHFFFAOYSA-N 420.443 2.192 0 40 HEAB Cc1nn(C)c(C)c1CCC(=O)N[C@@H](C)Cn1nc2c(C)cc3ccccc3n2c1=O 12146420 SRMUQUVMTJWQEF-HNNXBMFYSA-N 420.517 2.445 0 40 HEAB CC(=O)c1ccc(N2CCN(c3ccc(S(=O)(=O)N4CCCC4)cn3)CC2)cc1 12634204 FXXVRCNQRXKQPE-UHFFFAOYSA-N 414.531 2.395 0 40 HEAB COc1cc(OC)c(OC)cc1CNC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 12745162 BQMBECMLQFVRQP-UHFFFAOYSA-N 420.487 2.083 0 40 HEAB O=C(N[C@@H]1CCSc2ccc(Cl)cc21)C1=CC=CN2CCS(=O)(=O)N=C12 12817084 PSXBWSDPRNUELQ-CQSZACIVSA-N 409.920 2.491 0 40 HEAB O=C(CNC1=NS(=O)(=O)c2ccccc21)NCCc1ccc(C(F)(F)F)cc1 12981829 KYEVOPJBIJIFLX-UHFFFAOYSA-N 411.405 2.103 0 40 HEAB CCC(CC)NC(=O)CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 13056451 LEHYKVBEOCSIOK-UHFFFAOYSA-N 421.485 2.317 0 40 HEAB COc1ccc(CCNC(=O)c2cccc(N3C(=O)C(C)(C)CS3(=O)=O)c2)cc1 15858602 WLNURGIATPITAC-UHFFFAOYSA-N 416.499 2.370 0 40 HEAB biogenic C[C@H]1Oc2ccccc2N(CCC(=O)OCCCn2c(=O)[nH]c3ccccc32)C1=O 16193344 JKLQEAYIXXCTRV-OAHLLOKOSA-N 409.442 2.467 0 40 HEAB CN(C)[C@@H](CNc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)c1cccs1 16311151 IJXFQQZXLBXVEU-AWEZNQCLSA-N 402.563 2.270 0 40 HEAB COc1ccc2c(c1)c(-c1nc(C)ncc1CNC(=O)[C@H]1CC(=O)N(C)C1)cn2C 19287109 SLDZUYZOFAWPPD-AWEZNQCLSA-N 407.474 2.047 0 40 HEAB C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)CN(C(=O)CCc2nc4ccccc4[nH]2)CC3)C1 19660658 NHLHVIBUSRRREA-OAHLLOKOSA-N 420.517 2.400 0 40 HEAB CNC(=O)c1[nH]c([C@@H]2CCCN(C(=O)c3cnccn3)C2)nc1-c1ccc(OC)cc1 19698867 ODOFEQMPADTEQJ-OAHLLOKOSA-N 420.473 2.255 0 40 HEAB Cc1nc([C@H]2CCCN(C(=O)c3cc(-c4ccc(F)cc4)n(C)n3)C2)ncc1C(N)=O 19763557 LJFSYRMQTDSJIR-HNNXBMFYSA-N 422.464 2.443 0 40 HEAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2cccnc2)N1CCN1CCOCC1 20308152 QFGNPMQOEIKHGV-IBGZPJMESA-N 409.417 2.205 0 40 HEAB COc1cccc(-n2ccn(CC(=O)Nc3ccc(OC)c(Cl)c3)c(=O)c2=O)c1 20489000 RLTPTNLXTNRITE-UHFFFAOYSA-N 415.833 2.309 0 40 HEAB NC(=O)C1CCN(C(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)CC1 20901842 UJQQOJQQFSNYPL-UHFFFAOYSA-N 422.323 2.025 0 40 HEAB O=C(Cc1cn2ccsc2n1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O 21006330 CXBLUFOIVMUHGD-UHFFFAOYSA-N 406.489 2.067 0 40 HEAB COc1cccc(NC(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c2ccc(C)cc2)c1 21140348 JJQYIGJQJAABMQ-HNNXBMFYSA-N 420.487 2.242 0 40 HEAB COc1ccc([C@H](CNC(=O)c2ccc(-n3cncn3)cc2)N2CCOCC2)cc1 23873026 LKAGSACERHTGDW-NRFANRHFSA-N 407.474 2.079 0 40 HEAB CC(=O)Oc1cccc(/C=c2\sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)c1 27020595 IQNCEHRGJUVMKD-RMFUMNGISA-N 421.434 2.137 0 40 HEAB O=C(Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCC2)c1ccccc1 27663104 HHMLSQWIBSSCRF-CYBMUJFWSA-N 404.513 2.406 0 40 HEAB COC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN([C@@H](C(N)=O)c2ccccc2)CC1 32815207 OYIDBUHVUUHJOZ-RTBURBONSA-N 401.894 2.398 0 40 HEAB CC(C)C(=O)N1CCCc2cc([C@@H](O)CN3CCN(c4cnccn4)CC3)ccc21 36741220 HUHYLFGQAFGRMT-NRFANRHFSA-N 409.534 2.267 0 40 HEAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2N2CCCC2)cc1 40157344 KOSOLOIHPPFXSJ-UHFFFAOYSA-N 423.560 2.016 0 40 HEAB COCCNC(=O)CCNC(=O)c1nc(SCc2ccccc2)ncc1Cl 41155303 SPNFXKHUNQLTFG-UHFFFAOYSA-N 408.911 2.305 0 40 HEAB CCOc1ccc(NC(=O)Cn2nc3c(N4CCC[C@@H](C)C4)nccn3c2=O)cc1 49399846 ZPQUPJNVDFSVCF-OAHLLOKOSA-N 410.478 2.165 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1cccc(CS(N)(=O)=O)c1 58023229 QOSAELDPXWAHRH-UHFFFAOYSA-N 412.471 2.099 0 40 HEAB CCC[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)N1CCC[C@@H](c2nncn2C)C1 69597055 DPRLBXKTHONVIX-SJLPKXTDSA-N 416.501 2.328 0 40 HEAB CN(C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1)[C@H]1CCC[C@H]1S(C)(=O)=O 78879518 PGMCTRASRLTYTJ-JKSUJKDBSA-N 402.557 2.448 0 40 HEAB COc1ccc(S(=O)(=O)NCCNc2cc(Nc3ccccn3)ncn2)cc1C 90607956 JANRRUHDXIVZOB-UHFFFAOYSA-N 414.491 2.323 0 40 HEAB Cc1ccccc1[C@H]1C(=O)NCCN1C(=O)Cn1c(S)nnc1-c1cccs1 95940360 CGTVEPRLNRQBOX-INIZCTEOSA-N 413.528 2.303 0 40 HEAB O=C(c1cccs1)N1CCC2(CC1)CN(Cc1cccnc1)C[C@@]21CCNC1=O 96036346 LODBFLJMFLJBJX-JOCHJYFZSA-N 410.543 2.388 0 40 HEAB COc1ccc(CCN2C[C@H]3CCN(c4ncc(C)cn4)CC[C@H]3S2(=O)=O)cc1 96263737 GEMFHCRISMFJRQ-UYAOXDASSA-N 416.547 2.267 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)cc1 98044066 GJXKBGKAUIMAKK-OAHLLOKOSA-N 400.497 2.422 0 40 HEAB C[C@H](NC(=O)Cc1ccc2c(c1)OCO2)c1cc(O)n2nc(C3CCOCC3)cc2n1 100769367 XBWOIVCQYQSIKD-ZDUSSCGKSA-N 424.457 2.478 0 40 HEAB CCOC(=O)C1=NN(c2ccccc2C)[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12 100932725 OUDGQSGPULAIOQ-IEBWSBKVSA-N 407.426 2.301 0 40 HEAB CC(C)COC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102162507 QAZXCDJTFJOHJY-KBAFEORJSA-N 422.481 2.491 0 40 HEAB CCOC(=O)[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1 195529593 FCJRLWIEYAIVAC-CHWSQXEVSA-N 416.927 2.442 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@@H](CC)N(c2ccccc2F)S(C)(=O)=O)CC1 220593994 PBVBZVAGSRYVJL-MRXNPFEDSA-N 414.499 2.172 0 40 HEAB Cc1cc(C)cc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1 224072921 RPXCKDOAESZWRZ-UHFFFAOYSA-N 405.520 2.111 0 40 HEAB C[C@@]1(CO)CN(Cc2ccccc2)C[C@@H]2CN(C(=O)CCc3ccccc3)CCN21 253401490 NASUWTOZLYAVTL-NOZRDPDXSA-N 407.558 2.399 0 40 HEAB biogenic,in-vitro CN1C(=O)C2(CCN(C(=O)CC3CCOCC3)CC2)C[C@@H](O)[C@@H]1c1ccccc1 257213566 CICZDXWUXQEMTB-CTNGQTDRSA-N 400.519 2.376 0 40 HEAB Cc1nccn1[C@@H]1CC[C@@H](N(C)C(=O)COc2ccc(CN3CCCC3)cc2)[C@H]1O 257228681 FUVFHGJXGONHQV-MQSCRBSSSA-N 412.534 2.389 0 40 HEAB CC(C)CCN1C[C@H]2C(=O)NC3(CCN(S(=O)(=O)Cc4ccccc4)CC3)[C@H]2C1 585105998 BUFWRVQHKWQMLN-UXHICEINSA-N 419.591 2.075 0 40 HEAB O=C(NCC1CC1)c1nnc2n1CC[C@@]1(CC2)CCN(C(=O)Cc2ccccc2)C1 585106768 DDWZQSSMCICEOD-HSZRJFAPSA-N 407.518 2.216 0 40 HEAB NC(=O)C[C@]1(COc2ccc(Cl)cc2)CN(C(=O)C[C@H]2CCCCO2)CCO1 585283225 CMTUEVFFVJPAAF-YLJYHZDGSA-N 410.898 2.151 0 40 HEAB C[C@@H](NC(=O)NCc1cccc([C@@]2(C)NC(=O)NC2=O)c1)c1cc2cnccc2o1 1678011197 ALIBJDKQYCZARG-XUSGNXJCSA-N 407.430 2.443 0 40 HEAB O=C(CNC(=O)c1cccs1)NCC(=O)OCc1ccc(Br)cc1 2751301 KJAQMHFMHOIECO-UHFFFAOYSA-N 411.277 2.100 0 40 HEAB Cn1nc(-c2nc3c4cnn(C)c4ncn3n2)c(Br)c1C(F)(F)F 2803392 CYFXDJFSRJSFLX-UHFFFAOYSA-N 401.150 2.193 0 40 HEAB COc1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)=O)C3)c1OC 4479365 ODYHWRWXWBYPJB-UHFFFAOYSA-N 403.460 2.021 0 40 HEAB N=C(N)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=N)N)cc3)c(N)c2)cc1 4821857 YCLRDIWATONCSX-UHFFFAOYSA-N 415.457 2.342 0 40 HEAB COc1ccc(F)cc1C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O 5077055 FFNLOMJQWWKYMS-OAQYLSRUSA-N 414.389 2.255 0 40 HEAB CC[S@](=O)c1ccccc1C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1 5635738 PQOYOCGMSWZJJD-GDLZYMKVSA-N 418.490 2.459 0 40 HEAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCOC)s1 6751876 GTKUJJAUFZCCHN-UHFFFAOYSA-N 404.535 2.136 0 40 HEAB CCOc1cccc(CNCCNC(=O)c2nonc2N)c1OCc1ccccc1 7539411 QWASGZIJXXSKLW-UHFFFAOYSA-N 411.462 2.149 0 40 HEAB CCOc1ccccc1N1C[C@@H](C(=O)OCN2C(=O)c3ccccc3C2=O)CC1=O 7928602 FWXUDGASKSLPBE-AWEZNQCLSA-N 408.410 2.235 0 40 HEAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C[C@H]1OC(=O)c2ccccc21 7942748 AAZPASACJJKTRY-GOSISDBHSA-N 407.426 2.200 0 40 HEAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)Nc1ccccc1Cl 8036655 HRFZWCWEAWEMEO-AWEZNQCLSA-N 415.833 2.015 0 40 HEAB CN(CC(=O)NCc1nc(-c2ccccc2)no1)S(=O)(=O)c1ccc(Cl)cc1 9194246 POJXRPKRCUKHBM-UHFFFAOYSA-N 420.878 2.327 0 40 HEAB CCOc1cc2c(cc1CNC(=O)COc1cccc(-n3cnnn3)c1)O[C@H](C)C2 9387951 QIYAXOCCESWNCJ-CQSZACIVSA-N 409.446 2.080 0 40 HEAB COC(=O)[C@@H](NC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)C(C)C 9449200 IRCLLPXHPWKKEY-HNNXBMFYSA-N 410.452 2.103 0 40 HEAB O=C(/C=C/c1ccccc1)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 9569991 PFAVLBSSDHRGJL-IZZDOVSWSA-N 417.506 2.107 0 40 HEAB O=C(NCc1ccc(N2CCOCC2)nc1)C1CCN(C(=O)c2cccs2)CC1 10719620 XMGTUXYJQCLWCS-UHFFFAOYSA-N 414.531 2.148 0 40 HEAB Cc1nc(COc2ccccc2C(=O)NCc2ccc(N3CCOCC3)nc2)no1 10719961 WDQQMNKGQOSCDZ-UHFFFAOYSA-N 409.446 2.119 0 40 HEAB CC(=O)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1 11858229 ZTTDELJTORVQLJ-GFCCVEGCSA-N 422.484 2.003 0 40 HEAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)c2)CC1 12858403 UKUMXDSLARUORL-RZQQEMMASA-N 421.563 2.094 0 40 HEAB COc1ccc(COC[C@@H](O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)cc1 12917051 JYJGTSWVCDJKRH-YCRPNKLZSA-N 416.499 2.418 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)N2CCCC2)cc1 13688629 FMBQRHJBYKNUDB-UHFFFAOYSA-N 415.515 2.490 0 40 HEAB CC(=O)Nc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)c1 14248078 LLHMYDOZLTZHRS-INIZCTEOSA-N 406.464 2.042 0 40 HEAB C[C@H](C(=O)N1CCC(c2nc(O)cc(-c3nccs3)n2)CC1)N1CCCC1=O 19078032 GVWINXMPUBVORF-GFCCVEGCSA-N 401.492 2.023 0 40 HEAB Cc1cccc(C)c1Nc1noc2c1CN(C(=O)CC[C@]1(C)NC(=O)NC1=O)CC2 19235761 MTVXUXJVCJYSGL-NRFANRHFSA-N 411.462 2.298 0 40 HEAB C[C@@H]1CCc2c(sc3ncn(CC4(O)CCN(C(=O)C5CC5)CC4)c(=O)c23)C1 19497211 HZUHZSFUKKEAJW-CYBMUJFWSA-N 401.532 2.346 0 40 HEAB Cc1nc([C@H]2CCN(C(=O)Cc3ccc(N(C)C)cc3)C2)nc2c1CCC(=O)N2C 19738794 CRBFDODBNGFXIE-KRWDZBQOSA-N 407.518 2.319 0 40 HEAB COc1cc2c(cc1/C=C1/NC(=O)N(CC(=O)Nc3ccccc3F)C1=O)OCO2 20036263 AUODQGQKTHJEQH-MKMNVTDBSA-N 413.361 2.094 0 40 HEAB COc1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(OC)ccc2C)cc1 22229662 VFQIBVSRGKWWPH-IBGZPJMESA-N 418.515 2.482 0 40 HEAB CN1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1 23421610 XBIHYIYEIYEUAR-UHFFFAOYSA-N 415.559 2.451 0 40 HEAB CN1CCN(C(=O)CCc2nc3ccccc3n(CCc3ccccc3)c2=O)CC1 23994686 CGMCZWYYMRJXIV-UHFFFAOYSA-N 404.514 2.346 0 40 HEAB COC(=O)C[C@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccc(C)cc1 24490404 OXOWQYRPSHSONX-SFHVURJKSA-N 404.488 2.280 0 40 HEAB CC(=O)NCc1ccc(S(=O)(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)s1 25875919 KWOZLSOYBXJTCC-CYBMUJFWSA-N 419.532 2.347 0 40 HEAB O=C(Nc1ccccc1C(=O)N1CCN(CC(=O)N2CCCC2)CC1)c1ccccc1 26046990 QWLDVVJNUXAPFP-UHFFFAOYSA-N 420.513 2.319 0 40 HEAB C[C@H](OC(=O)CCn1nnc2ccccc2c1=O)C(=O)N1CCCc2ccccc21 26417293 ZRIOCDHBVNCLPR-HNNXBMFYSA-N 406.442 2.093 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NC(C3CC3)C3CC3)c2c1 30656014 KDOVAGHEWRRFJF-UHFFFAOYSA-N 417.531 2.477 0 40 HEAB COc1ccc(S(=O)(=O)Nc2c3c(c(OC)c4c2OCO4)CN(C)CC3)cc1 32124543 NUTMBKAQXDYUDS-UHFFFAOYSA-N 406.460 2.221 0 40 HEAB biogenic CC(=O)Nc1ccc(C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)s1 35262657 XMKDKZWAPVLCKK-UHFFFAOYSA-N 404.467 2.242 0 40 HEAB CC(=O)Nc1cccc(-n2nnnc2S[C@@H](C)c2nnnn2-c2ccccc2)c1 40127901 XJOIPOBTLKFADU-LBPRGKRZSA-N 407.463 2.450 0 40 HEAB COc1ccc(OCCNC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 46738825 CBDYLBAMJCTSQR-UHFFFAOYSA-N 412.895 2.310 0 40 HEAB Cc1ccc(CN2CCC3(CC2)O[C@@H](C(=O)NCc2cccnc2)Cn2ccnc23)o1 96243823 RTUULVIAABMYEK-HXUWFJFHSA-N 421.501 2.386 0 40 HEAB COc1ccccc1N1C(=O)[C@H]2[C@@H](C(=O)c3ccccc3)N3N=CC=C[C@@H]3[C@@H]2C1=O 104135793 YTMORUVLRVHJGM-MDNKFWRPSA-N 401.422 2.292 0 40 HEAB CC(=O)OC[C@@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118928554 JFWNIXUMAYPUCO-RFRGCVBUSA-N 410.551 2.016 0 40 HEAB COc1cccc(CCCNS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)c1 223142390 MAINFTPTSVSCRS-UHFFFAOYSA-N 412.537 2.442 0 40 HEAB O=C1N(Cc2cccnc2)CCO[C@]12CN(Cc1ccccn1)C[C@H]2c1cccnc1 306123271 AIVPHBAWXUAIHW-UPVQGACJSA-N 415.497 2.269 0 40 HEAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)cc1 408620310 JDAQWSHJRSUXIL-UHFFFAOYSA-N 404.488 2.342 0 40 HEAB CS(=O)(=O)c1ccc(CCC(=O)NCC2CCN(CC(F)(F)F)CC2)cc1 1516174302 KRWPSJXTZJIMBB-UHFFFAOYSA-N 406.470 2.413 0 40 HEAB CC(C)(C)OC(=O)N1C[C@@H](CCNC(=O)Cc2c(O)ncnc2O)c2ccccc21 1635613152 RJEXNPCFPWENTO-CYBMUJFWSA-N 414.462 2.476 0 40 HEAB C[C@H](C(=O)N1CCN(CC(F)(F)F)CC1)n1nc(-c2ccc(F)cc2)ccc1=O 1848561503 UEMUIBHHNVZXDZ-CYBMUJFWSA-N 412.387 2.317 0 40 HEAB COCc1cn(C2C[C@@H]3CC[C@H](C2)N3S(=O)(=O)c2ccc(OC)c(C)c2)nn1 1888888497 GDUULAJKOBSPOF-SJPCQFCGSA-N 406.508 2.298 0 40 HEAB Cc1cc(NC(=O)CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)no1 2619610 RCEXHDFBLZNXDU-MRXNPFEDSA-N 407.224 2.151 0 40 HEAB COCCn1c(SCC(=O)NCC(F)(F)F)nc2cc(Cl)ccc2c1=O 2640399 PPUIHZKDWONSDG-UHFFFAOYSA-N 409.817 2.467 0 40 HEAB Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1 2641538 OHNOKYSXUKEFTO-UHFFFAOYSA-N 424.544 2.434 0 40 HEAB Nc1nnc(SCC(=O)OCC(=O)Nc2ccc(Br)cc2F)s1 3357009 HFETVDUZUCVTKK-UHFFFAOYSA-N 421.273 2.296 0 40 HEAB C[C@H](C(=O)NC1CCCCC1)N(C(=O)c1snc(C(N)=O)c1N)C1CCCC1 4192214 VPVLYCBXMJSPKW-LLVKDONJSA-N 407.540 2.046 0 40 HEAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1 7940080 NAQYBZQIRVATGH-QGZVFWFLSA-N 409.442 2.175 0 40 HEAB CCc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(C)cc2)C1 8038487 NKXCCJIPKLPNSU-GOSISDBHSA-N 423.469 2.233 0 40 HEAB CCn1c(SCC(=O)N[C@H]2CCCC[C@H]2C)nc2cc(S(N)(=O)=O)ccc21 8135870 DXXNJANAINACDZ-OCCSQVGLSA-N 410.565 2.491 0 40 HEAB COC(=O)c1ccc(N[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 8163457 QHSBOJMGYCBQRG-AWEZNQCLSA-N 419.503 2.471 0 40 HEAB C[C@@H](C(=O)Nc1sccc1C(N)=O)N1CCC(C(=O)N2CCCCCC2)CC1 8187835 YYRYPVGIOARGAD-AWEZNQCLSA-N 406.552 2.289 0 40 HEAB COCC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4ccc(Cl)cc4)cc3C(=O)N2C1 8299404 IGTPYUUVATZSNE-YJBOKZPZSA-N 413.861 2.305 0 40 HEAB biogenic,in-vitro C[C@@H](Sc1ncc(-c2ccccc2)nn1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9667829 CVZCEMAOVNVCRB-GFCCVEGCSA-N 415.500 2.305 0 40 HEAB CCOc1ccc2nc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)sc2c1 10188033 OOLPSJNAUQWISP-UHFFFAOYSA-N 417.468 2.478 0 40 HEAB NC(=O)c1c(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)sc2c1CCCC2 11905516 RXSVBENRVOKYOZ-UHFFFAOYSA-N 418.544 2.419 0 40 HEAB CCCCOc1ccc(S(=O)(=O)N2CCN(c3cc(OC)nc(C)n3)CC2)cc1 12224386 KSXMONADCRRJSY-UHFFFAOYSA-N 420.535 2.483 0 40 HEAB CCc1nn2c(nnc3c(=O)n(-c4nnc(SC)[nH]4)ccc32)c1-c1ccccc1 12322627 WFRIFDXEZJKWQW-UHFFFAOYSA-N 404.459 2.498 0 40 HEAB CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2OC[C@H]1CN(C)C 12366368 AUMAQGXVNWCKCF-RTWAWAEBSA-N 409.530 2.475 0 40 HEAB COC(=O)[C@@H](CC(C)C)NC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 13001354 NTHIRUBEVNDQRR-GOSISDBHSA-N 406.504 2.164 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)cc1 13117736 CHUSKCXJALSSAD-UHFFFAOYSA-N 420.443 2.049 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)N[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 15391560 PZSTYFZNOZMITP-OAHLLOKOSA-N 421.906 2.126 0 40 HEAB C[C@H](OC(=O)c1cccc(N2CCCC2=O)c1)C(=O)Nc1sccc1C(N)=O 18743063 LMNBZYXFWTYDCI-NSHDSACASA-N 401.444 2.158 0 40 HEAB Cc1nc(=O)c2nnn(C3CCN(C(=O)Cc4ccc(F)cc4Cl)CC3)c2[nH]1 19286455 MQMUFSDHHYAXPF-UHFFFAOYSA-N 404.833 2.022 0 40 HEAB COc1cccc(OC)c1C(=O)N1CCN(Cc2cc(-c3cccnc3)nn2C)CC1 19289026 IMISLHXJPLIQPC-UHFFFAOYSA-N 421.501 2.457 0 40 HEAB Nc1nonc1C(=O)N1CC[C@@H]2[C@H]1CCCC(=O)N2Cc1ccccc1C(F)(F)F 19713308 MYCLVZGYTMDDRU-ZIAGYGMSSA-N 423.395 2.466 0 40 HEAB Cn1c(=O)c2ccc(C3CCC(CNC(=O)Cc4ccccc4)CC3)nc2n(C)c1=O 19743085 GUIUOEJWYGTZLJ-UHFFFAOYSA-N 420.513 2.265 0 40 HEAB Cc1nn(CC(=O)N2CCC(NC(=O)c3ccccc3)CC2)c(=O)c2ccccc12 21342554 LQNJTWATOAMVTR-UHFFFAOYSA-N 404.470 2.126 0 40 HEAB CC[C@@H](C)[C@@H](NC(=O)CSc1nc2ccccc2c2nc(C)nn12)C(=O)OC 21601727 SJXLNGXQGODULW-BDJLRTHQSA-N 401.492 2.382 0 40 HEAB O=C1N[C@]2(CCc3ccccc3C2)C(=O)N1CN1CCN(c2ccccc2F)CC1 23408551 XOYXAVNGQVCMFU-QHCPKHFHSA-N 408.477 2.385 0 40 HEAB O=C(Cc1c(Cl)cccc1Cl)N1CCN(S(=O)(=O)N2CCCC2)CC1 31388093 LJKKGYHRXIZJBC-UHFFFAOYSA-N 406.335 2.021 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)NCCc2csc(-c3cccnc3)n2)cc1 31773216 ZLTHRCFXYFUZBE-UHFFFAOYSA-N 416.528 2.428 0 40 HEAB CC[C@@]1(C)NC(=O)N(NC(=O)CNC(C)(C)c2ccc(Br)cc2)C1=O 40149545 ZBKWMCJITHATCM-QGZVFWFLSA-N 411.300 2.026 0 40 HEAB CC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[nH]c(=O)c32)cc1 40388795 JXCGBPKYSFDESV-LRDDRELGSA-N 423.473 2.273 0 40 HEAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)NCCCC(=O)Nc2ccccc2)n1 46086222 MWYGNDRONDGWCK-UHFFFAOYSA-N 424.910 2.462 0 40 HEAB O=C(NCc1nc2ccccc2[nH]1)[C@@H]1CCCN(c2ccc(-n3ccnc3)nn2)C1 62022870 JQLRKQSGNNRZSM-OAHLLOKOSA-N 402.462 2.071 0 40 HEAB COC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccccc1 67286646 MNYMROQJRQLXOL-OAQYLSRUSA-N 412.534 2.418 0 40 HEAB CCCN(CCC)Cc1cc(C(=O)N2CCN(c3nccc(OC)n3)CC2)no1 84755180 QJXYMGHDQZJPPB-UHFFFAOYSA-N 402.499 2.058 0 40 HEAB CN(C1CCCC1)S(=O)(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1 89334800 PUFZJFIDTWHQRK-UHFFFAOYSA-N 401.492 2.075 0 40 HEAB CC(=O)N1CCc2cc(S(=O)(=O)NC[C@H](Cc3ccccc3)N(C)C)ccc21 95963641 DTSNZJOOFFPBJX-IBGZPJMESA-N 401.532 2.047 0 40 HEAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)c2)CC1 169293532 UKUMXDSLARUORL-FTRWYGJKSA-N 421.563 2.094 0 40 HEAB Nc1nnc([C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)s1 222639914 SFISFRSTLHQNSC-VIFPVBQESA-N 403.327 2.451 0 40 HEAB Cc1ccc(C)c(OCCNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 224052159 ZCMYARBJARMKKJ-UHFFFAOYSA-N 418.515 2.133 0 40 HEAB CC[C@@H](Oc1ccc(F)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224244201 LPWVECHEMYSMHF-LJQANCHMSA-N 424.494 2.429 0 40 HEAB O=C(COc1ccc(F)cc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224340467 ZNVVTFXQSDVJAY-UHFFFAOYSA-N 422.478 2.184 0 40 HEAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@@H]1CCCN(C(=O)Cn2ccnc2)C1 257248480 JDVKZJDXRDSQQN-GOSISDBHSA-N 406.490 2.285 0 40 HEAB COC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)CC1 408700581 IGHICHOLUSSUMS-OAHLLOKOSA-N 412.552 2.370 0 40 HEAB CC(C)CCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 408710125 POURWWUCKWLHOT-UHFFFAOYSA-N 411.458 2.446 0 40 HEAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2O[C@H](C)C(=O)O)C1=O 409230299 BUVRPMLCTZTXBO-DSYGGWDXSA-N 409.416 2.145 0 40 HEAB COC(=O)c1ccc(C(=O)N2CC[C@@H](Oc3ncc(Br)cn3)C2)cc1 585147063 BHAXYWOKBQGCSQ-CQSZACIVSA-N 406.236 2.319 0 40 HEAB O=C(c1nc[nH]n1)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643571344 HJXLYALDBAYJCK-UHFFFAOYSA-N 411.506 2.339 0 40 HEAB COc1ccc(-c2ncnc(N3CCN(Cc4ccn(C)c(=O)c4)CC3)c2F)cc1 1775971905 XQQHIYZOHOYPDH-UHFFFAOYSA-N 409.465 2.312 0 40 HEAB Cc1c(C(=O)NC[C@H]2CC(=O)N(Cc3ccccc3)C2)nnn1-c1cccc(F)c1 1889256250 LLLXBXYVXICMKO-QGZVFWFLSA-N 407.449 2.493 0 40 HEAB COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Sc1ccccc1N 1443144 RICLDIBLXWXQQD-UHFFFAOYSA-N 408.501 2.228 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCN3CCCCC3)C2)cc1 3048438 OUSXANDKVXGBAQ-LJQANCHMSA-N 407.580 2.388 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(C(=O)NCc2ccc(C(=O)OC)cc2)c1 3306271 BURSLFPOAIGRID-UHFFFAOYSA-N 404.488 2.434 0 40 HEAB O=C(OCC(=O)N1CCc2ccccc21)c1cccc(S(=O)(=O)N2CCCC2)c1 3319435 AJXQVAPEMBXHFD-UHFFFAOYSA-N 414.483 2.217 0 40 HEAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1cccc(C(C)=O)c1 3424303 VKFJRUCXWIBSPI-UHFFFAOYSA-N 417.487 2.497 0 40 HEAB CCOc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(C)cc4)[C@H]3C2=O)cc1 4483333 PZXVJEZOCFYRKE-RTBURBONSA-N 407.430 2.326 0 40 HEAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)NCc1ccco1 5254991 RBYVRLDKAWIPHR-UHFFFAOYSA-N 411.414 2.006 0 40 HEAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC2CCCCC2)CC1 5557878 LJHUZUIRIALEIY-UHFFFAOYSA-N 408.520 2.323 0 40 HEAB CCN(C(=O)CSC1=Nc2ccccc2[C@@H]2CC=NN12)[C@@H]1CCS(=O)(=O)C1 6779591 ZKCKHGGIGUAFKK-CJNGLKHVSA-N 406.533 2.189 0 40 HEAB Nn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccccc1F 6843462 BMLXEAQDQNYNTJ-KRWDZBQOSA-N 413.478 2.490 0 40 HEAB CCc1c(C)nc(-n2nc(C)cc2NC(=O)C(=O)c2c[nH]c3ccccc23)[nH]c1=O 7422216 NFLUGDCMBFTQHL-UHFFFAOYSA-N 404.430 2.438 0 40 HEAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc1C 7575833 SATRZNXBNXDFCG-RDPSFJRHSA-N 421.497 2.394 0 40 HEAB CC(=O)NCCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 8313560 SRMCXKONWKIIJI-UHFFFAOYSA-N 402.900 2.198 0 40 HEAB O=C(COC(=O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O)NC1CC1 9603606 VMDMZXSMZPMQPS-UHFFFAOYSA-N 419.481 2.394 0 40 HEAB COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccccc3C(N)=O)n2)cc1 11693316 XGMACILYZDPJQX-UHFFFAOYSA-N 406.442 2.437 0 40 HEAB Cc1nccn1CCC(=O)N1CCC[C@@H](c2ncc(Cl)cc2S(C)(=O)=O)C1 12127486 VNHNVQNSOZSMFF-CQSZACIVSA-N 410.927 2.440 0 40 HEAB CC(C)(C)n1ncc2c(=O)n(CCC(=O)N3CCN(c4ccccc4)CC3)cnc21 12440109 KJBOLSTUEKTNLF-UHFFFAOYSA-N 408.506 2.087 0 40 HEAB CCCc1nnc(NC(=O)Cn2c3c(c(=O)n(C4CCCCC4)c2=O)CCC3)s1 12445127 CGMJCGNSZAHSJK-UHFFFAOYSA-N 417.535 2.447 0 40 HEAB COC(=O)c1cccc(OC[C@@H](O)CN(C)CCc2ccc(OC)c(OC)c2)c1 12904862 ZADOXTBLWFXACG-SFHVURJKSA-N 403.475 2.405 0 40 HEAB CCNS(=O)(=O)c1ccc(C(=O)N(CC)CC(=O)Nc2ccccc2OC)cc1 12909251 OJIPDWJIENRMNB-UHFFFAOYSA-N 419.503 2.094 0 40 HEAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1 12940525 VEMZFXZVEJAOMM-IYBDPMFKSA-N 418.515 2.451 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nc4ccccn4c3=S)CC2)cc1 13063546 RVEKAPJYCVNJDG-UHFFFAOYSA-N 403.533 2.138 0 40 HEAB O=C(C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC[C@H]1CO 13725542 RRIJLIXAHJTVJL-DQPZFDDXSA-N 414.955 2.408 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCN(C[C@@H]3CN(CC(C)C)CCO3)CC2)cc1 16427498 IOSCWJMKROTXTO-HXUWFJFHSA-N 409.596 2.048 0 40 HEAB COc1ccc(CN2CCC[C@H]2c2nc(=O)c3c([nH]2)CN(C(C)=O)CC3)cc1OC 19019039 YIBHHOMMNJKWNX-SFHVURJKSA-N 412.490 2.029 0 40 HEAB O=C(c1ccncc1)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(Cc1cccnc1)CC2 19339381 QRNKPKYPKPAMDW-FQEVSTJZSA-N 416.485 2.096 0 40 HEAB CCCC(=O)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccncc1)C2 19501407 NSJHDVFDSFNVQG-SFHVURJKSA-N 409.490 2.217 0 40 HEAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 20047404 ZHLQMLGONHFGOR-MRXNPFEDSA-N 411.524 2.100 0 40 HEAB COc1ccccc1C1=NS(=O)(=O)N(C)C(C(=O)Nc2cc(C)ccc2O)=C1 20357172 ONQZFNLFZNTFSE-UHFFFAOYSA-N 401.444 2.211 0 40 HEAB CCOC(=O)c1ccc(OC[C@@H](O)CSc2nnnn2-c2ccccc2)cc1 22133755 AOTAXFBZWRTKPP-MRXNPFEDSA-N 400.460 2.371 0 40 HEAB COc1ccc(CCCNC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1OC 22363327 CQPKLNYKDRAMJQ-UHFFFAOYSA-N 424.494 2.358 0 40 HEAB C[C@@H](C(=O)Nc1ccccc1F)N1CCN(CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 22917179 YLKROSPFZBZSLF-KURKYZTESA-N 404.530 2.275 0 40 HEAB CCCn1nc(C(=O)N(C)CC(=O)Nc2ccc(OCC)c(OCC)c2)ccc1=O 23058323 SZUFALKEESJDJM-UHFFFAOYSA-N 416.478 2.161 0 40 HEAB O=C(CSc1nncn1-c1cccc(Cl)c1)N1CCN(C(=O)C2CC2)CC1 25590850 KQZYGEJMGMBYJG-UHFFFAOYSA-N 405.911 2.094 0 40 HEAB O=C([C@H]1COc2ccccc2O1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 45911610 QCJMQALNDNSKSI-MRXNPFEDSA-N 412.471 2.282 0 40 HEAB CC(C)[C@H]1CCCN1C(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C 48286715 BJGCBHJMBNSECL-QGZVFWFLSA-N 406.552 2.403 0 40 HEAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)N3CCCCC3)ccc2=O)cc1C 49410420 NWAFKZOYELMKLJ-UHFFFAOYSA-N 403.504 2.278 0 40 HEAB CCCCn1c(=O)c2sccc2n(CC(=O)NCc2ccc3c(c2)OCO3)c1=O 57427268 NJYQYHWRYUAGSD-UHFFFAOYSA-N 415.471 2.070 0 40 HEAB Cc1nc(COc2cccc(C(=O)N3CCC[C@H](CNS(C)(=O)=O)C3)c2)cs1 58106479 UQQLVVONOOJKLE-OAHLLOKOSA-N 423.560 2.432 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)Cn1nc(-c2ccc(Br)cc2)ccc1=O)C(=O)O 61720633 VBUROAZMUCPPDO-DIFFPNOSSA-N 422.279 2.288 0 40 HEAB COc1ccccc1CCNC(=O)CN(C)C1CCN(CCc2ccccn2)CC1 72308298 OORQROXRCKSOFR-UHFFFAOYSA-N 410.562 2.388 0 40 HEAB O=c1occ(CN2CCSCC2)c(O)c1CN1CCO[C@@H](c2ccccc2)C1 79483968 AVRZHHWYYHGBTO-LJQANCHMSA-N 402.516 2.468 0 40 HEAB NC(=O)CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1 95350579 AEVYGAATYWFYKK-UHFFFAOYSA-N 424.482 2.405 0 40 HEAB COC(=O)c1ccc(NC(=O)C(=O)NCC2(OC)C3CC4CC(C3)CC2C4)cc1 96123924 BGIJDVMNSSVZEA-UHFFFAOYSA-N 400.475 2.369 0 40 HEAB CCc1c(C)nc2cc([C@@H]3CCCN3C(=O)Cc3c(C)nc(C)nc3O)nn2c1O 100139227 QSUIJRHGPISLLY-KRWDZBQOSA-N 410.478 2.324 0 40 HEAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccccc3F)C2=O)cc1 101166251 QXFRYCSISLLAOD-MSOLQXFVSA-N 411.393 2.156 0 40 HEAB C[C@H](C(=O)N1CCN(c2ccccc2)CC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 113958068 CFHSUULRNSKSFK-OAHLLOKOSA-N 423.485 2.468 0 40 HEAB CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N2CC(Oc3nccs3)C2)cc1 208031393 JBOADEFSNCMBGS-UHFFFAOYSA-N 423.560 2.399 0 40 HEAB CCSc1nnc(NC(=O)CN(c2ccc(F)cc2F)S(C)(=O)=O)s1 223274337 FMXIQJGKWCAAMO-UHFFFAOYSA-N 408.477 2.333 0 40 HEAB CC[C@@H](C(=O)Nc1nnc(SC)s1)N(c1ccc(OC)cc1)S(C)(=O)=O 225636536 ZMWFBATVAJNABJ-LBPRGKRZSA-N 416.550 2.452 0 40 HEAB Cc1cc(C)n(C)c(=O)c1C(=O)N1CC[C@H](c2ncncc2-c2ccnc(N)c2)C1 257203839 ARWXHANVFLDZGR-INIZCTEOSA-N 404.474 2.066 0 40 HEAB O=C(NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCOCC2)CC1)c1cccnc1 257237846 HILWGXGRZPCAPA-WPFOTENUSA-N 409.530 2.385 0 40 HEAB COc1cccc(Cc2cnc([C@H]3CCCN(C(=O)Cn4cccnc4=O)C3)o2)c1 257256295 KKVVCDSDDKPAGM-KRWDZBQOSA-N 408.458 2.237 0 40 HEAB O=C(CCc1ccccc1F)N1CCC[C@H](c2n[nH]cc2C(=O)N2CCOCC2)C1 257311798 ULAXKVKNDVPELP-KRWDZBQOSA-N 414.481 2.360 0 40 HEAB C[C@@H](COc1ccccc1)NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1 260816690 ZDKMJQLHYIHVJV-HOTGVXAUSA-N 406.504 2.433 0 40 HEAB COc1ccc(-c2nnc3n(c2=O)CC[C@]32CCN(C(=O)Cc3ccsc3)C2)cc1 306125688 CYCKZXRFFRRGEA-QFIPXVFZSA-N 422.510 2.492 0 40 HEAB Cc1cccc(C(=O)N2CCC[C@@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)c1C 583621945 WVZMUYABSZLBET-GOSISDBHSA-N 410.518 2.299 0 40 HEAB Cc1nccc(N2CC3(C2)OC(=O)N2CCN(C(=O)Nc4ccccc4C)C[C@@H]23)n1 1549163087 YOQGMLGMLLAPHS-QGZVFWFLSA-N 408.462 2.021 0 40 HEAB COc1ccccc1S(=O)(=O)N1C[C@@H]2CN(c3nc(C)nc4c3CCC4)C[C@H]2C1 1888909636 SAALTMCSVQJXSJ-HOTGVXAUSA-N 414.531 2.039 0 40 HEAB COc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCC(C(N)=O)CC2)cc1 1348208 ICQFWDZEZCCQGO-FQEVSTJZSA-N 424.480 2.156 0 40 HEAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)C(=S)NCCCOC)cc2c1 4133056 SSYCUNFLBZTTHE-UHFFFAOYSA-N 407.536 2.022 0 40 HEAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2N)cc1 4855164 RFQFIBHXNGZLOE-UHFFFAOYSA-N 413.459 2.185 0 40 HEAB CCn1c(Cn2nnc(-c3ccccc3)n2)nc2cc(S(=O)(=O)N(C)C)ccc21 6908111 UXJVPMHDPRCKQT-UHFFFAOYSA-N 411.491 2.008 0 40 HEAB O=C(COC(=O)/C=C/c1ccc(Br)o1)Nc1ccc2[nH]c(=O)[nH]c2c1 8073640 ZFOCWPMADJKODZ-ZZXKWVIFSA-N 406.192 2.407 0 40 HEAB CN(C)c1ccc(NC(=O)c2cn(C)c3c(=O)n(Cc4ccccc4)c(=O)[nH]c23)cc1 9651355 UJJQOSYTEGTHGH-UHFFFAOYSA-N 417.469 2.395 0 40 HEAB O=C(c1cccc(-n2cnnn2)c1)N1CCC[C@H](c2[nH]ncc2-c2ccncc2)C1 12144699 VQQIOEVVAOJRPB-KRWDZBQOSA-N 400.446 2.467 0 40 HEAB CCc1cc(C(=O)N2CCC(O)(Cn3cnc4cc(Cl)ccc4c3=O)CC2)no1 12187156 PZYAUKUPUUVTEU-UHFFFAOYSA-N 416.865 2.268 0 40 HEAB CCn1c(=O)n(CC(=O)c2ccccc2)c2c(C(N)=O)nc(-c3ccc(C)o3)nc21 12236974 JIHHMYPKWRXLJH-UHFFFAOYSA-N 405.414 2.163 0 40 HEAB Cc1ccnc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)c1 12554798 YOBUZPVVBDRDQE-SFHVURJKSA-N 405.476 2.103 0 40 HEAB O=C1[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1CCc1ccccc1 13574340 JSQZOXIEVZJZGM-FDGPYGQJSA-N 419.456 2.295 0 40 HEAB O=C(C1CCCC1)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(C1CCOCC1)CC2 19014539 CNNGPTSYAZAVGW-LJQANCHMSA-N 400.523 2.161 0 40 HEAB O=C(CCc1nc2ccccc2c(=O)[nH]1)NC[C@H](c1ccc(F)cc1)N1CCOCC1 22239896 AQLFJURQHSJWIH-HXUWFJFHSA-N 424.476 2.185 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCOC)cc1 22271212 MKDIQFCAISUCSX-HXUWFJFHSA-N 420.531 2.128 0 40 HEAB CC(=O)Oc1ccc(/C=c2/sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1 26687321 RRWJMYSCHFSKRR-WOJGMQOQSA-N 421.434 2.216 0 40 HEAB COc1ccccc1N1CCN(C(=O)Cc2c(C)nc(-c3cccnc3)[nH]c2=O)CC1 40116287 XNUHCIUWQFBMIF-UHFFFAOYSA-N 419.485 2.040 0 40 HEAB Cc1ccc(Oc2nccn3c(=O)n(CC(=O)Nc4ccc5c(c4)OCO5)nc23)cc1 49008302 JVNDYGKGWLKNMK-UHFFFAOYSA-N 419.397 2.359 0 40 HEAB O=C(Cn1cnc(-c2cccs2)cc1=O)Nc1ccc(-c2ccc(=O)[nH]n2)cc1 49028355 YTSDKGRKCBWIIV-UHFFFAOYSA-N 405.439 2.361 0 40 HEAB COC(=O)c1ccccc1NC(=O)Cn1nc2nc(Nc3ccccc3)ccn2c1=O 57507283 ZTVXVODPLRNLSJ-UHFFFAOYSA-N 418.413 2.060 0 40 HEAB Cc1noc(C(F)(F)F)c1C(=O)NCc1ccc(S(=O)(=O)NC2CC2)cc1 72306951 XEKGQTHTMHORPJ-UHFFFAOYSA-N 403.382 2.373 0 40 HEAB O=C1N[C@H](CC(=O)N2CCC[C@H](c3n[nH]cc3C(=O)N3CCCC3)C2)c2ccccc21 72344746 OIZSZVVWJJMEGI-HNAYVOBHSA-N 421.501 2.227 0 40 HEAB O=C(Cn1cnc2ccccc21)Nc1cnc(N2CCN(c3ccccn3)CC2)nc1 77196652 MTQBOXJXLXSQRM-UHFFFAOYSA-N 414.473 2.187 0 40 HEAB O=C(NCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Br)cc1 100635813 UWCKIRXKWIAGIF-LWWSYDQCSA-N 404.264 2.378 0 40 HEAB aggregator O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc(I)c1 104078069 BVTWBDCZLDRIJA-FCIDVOKBSA-N 422.222 2.037 0 40 HEAB COc1ccc([C@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1 113959025 ZTGQNXIHPCQDRM-INIZCTEOSA-N 417.531 2.122 0 40 HEAB COc1ccc(N(CC(=O)NC[C@@H](C)c2ccccc2)S(C)(=O)=O)cc1OC 223659468 MQQGWXSOPJYHLQ-OAHLLOKOSA-N 406.504 2.390 0 40 HEAB O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 225272720 TZQMWZYHSCXNPS-GOSISDBHSA-N 416.499 2.182 0 40 HEAB Cc1ccc(S(=O)(=O)NCCNC(=O)c2cc(-c3ccc(F)cc3)on2)cc1 225900287 DEVRPMKSLMLRKA-UHFFFAOYSA-N 403.435 2.497 0 40 HEAB COc1ccccc1CNC(=O)C(=O)NC[C@@](O)(c1ccoc1)c1cccs1 238823443 DEJBAIUGIANXJE-HXUWFJFHSA-N 400.456 2.018 0 40 HEAB O=C(O)[C@]1(CO)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 252514816 DZEFGOSBHGYSIC-LZLYRXPVSA-N 410.831 2.072 0 40 HEAB C[C@@]12CC[C@@H](C[C@@H]1C(=O)N1CCC(C(N)=O)CC1)[C@]1(C2)NC(=O)c2ccccc2O1 253596603 TXXBQUKQQZHPHV-OULKIGNDSA-N 411.502 2.055 0 40 HEAB CNC(=O)Cc1c(C)nc([C@@H]2CCCN(C(=O)Cc3ccccc3OC)C2)nc1C 257325231 WSADRISFIXTKEQ-GOSISDBHSA-N 410.518 2.339 0 40 HEAB O=C1N(Cc2ccccc2)CC[C@@]12C[C@H]1CN(S(=O)(=O)c3cccs3)C[C@@H]2O1 306124757 BYMJQXVIYDSKIC-ZWOKBUDYSA-N 418.540 2.329 0 40 HEAB COc1ccccc1NC(=O)CNC(=O)C(=O)Nc1ccc(Br)cc1 408551909 JNPLGONLAOJJQW-UHFFFAOYSA-N 406.236 2.151 0 40 HEAB Cc1ccccc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408672040 YTCBEVIOGLOOGM-GYWCDFCBSA-N 410.470 2.308 0 40 HEAB O=C(COC(=O)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1)c1ccc(F)cc1 409004594 XQYRBXFWLRGBRS-ROUUACIJSA-N 401.390 2.324 0 40 HEAB C[C@@H](NC(=O)N1CCC[C@H](c2n[nH]cc2C(=O)N(C)C)C1)c1nc(C(C)(C)C)no1 583615907 MXEIAHVCRUBVSY-OLZOCXBDSA-N 417.514 2.442 0 40 HEAB O=C(NC[C@H]1CCn2ncc(C(=O)NCCc3ccsc3)c2C1)c1cccnc1 583621819 WQFDSCOKMDLJHZ-INIZCTEOSA-N 409.515 2.305 0 40 HEAB CS(=O)(=O)c1ccc(CN2C(=O)C[C@H]3[C@@H]2CCN3c2ncc3ccccc3n2)cc1 585108941 GSKNXUBETFMLLP-PMACEKPBSA-N 422.510 2.413 0 40 HEAB COc1ccc(CNC(=O)N2[C@H]3CC[C@H]2CC2(C3)CN(C)C(=O)[C@@H](C)O2)cc1OC 1888942784 FBNMATQMFXRNHM-PVAVHDDUSA-N 417.506 2.156 0 40 HEAB COc1ccc(OC)c(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(C)(=O)=O)c1 662085 LAEYDAWKPOUQFL-UHFFFAOYSA-N 424.475 2.126 0 40 HEAB COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)NCc2ccco2)cc1 1458143 YRAQUUWITYKXKX-KRWDZBQOSA-N 421.475 2.318 0 40 HEAB O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=CNN1CCCC[C@H]1c1cccnc1 2091212 YVIMYHFZDADHDL-IBGZPJMESA-N 405.458 2.276 0 40 HEAB biogenic O=C(CS(=O)(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCOCC1 2461706 YEXPUJWXPCEMMP-UHFFFAOYSA-N 416.474 2.461 0 40 HEAB CCCCCCn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 2593740 JXYZGKDPFLRYBL-UHFFFAOYSA-N 410.522 2.330 0 40 HEAB O=C(COC(=O)c1ccccc1O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 3233037 LKOGDZMJVXBBTA-UHFFFAOYSA-N 418.471 2.362 0 40 HEAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)c1nc(-c2ccccc2)nc2ccccc12 3437354 BYAGORXTGDBMOP-KRWDZBQOSA-N 424.526 2.426 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1)C1CC1 4088842 BCXWAEHROPFJDY-ZBFHGGJFSA-N 413.499 2.005 0 40 HEAB C[C@H]1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n(C)c(=O)c2S1 4100181 TULMGZHFDPHPQU-JTQLQIEISA-N 405.501 2.319 0 40 HEAB COc1ccc2[nH]c(=O)c(CN(CCCO)C(=S)NCc3ccco3)cc2c1 4133242 SDXAPZAEYZXXAK-UHFFFAOYSA-N 401.488 2.389 0 40 HEAB CC(C)CCNC(=O)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1 4519184 BWHUDXGOOGOCOF-KRWDZBQOSA-N 410.467 2.212 0 40 HEAB COc1ccc(NC(=O)COCC(=O)N2CCN(c3ccccc3F)CC2)cc1 4711155 NXDSYWAKTRGOMW-UHFFFAOYSA-N 401.438 2.138 0 40 HEAB O=C(CNC1CCCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 4962169 WOWJVSAAALBJHO-UHFFFAOYSA-N 415.943 2.222 0 40 HEAB CCCCCCS(=O)(=O)CCOC[C@@H](O)CS(=O)(=O)CCCCCC 5418255 BMSDNYFLUYAQTN-QGZVFWFLSA-N 400.603 2.354 0 40 HEAB C[C@@H]1CCc2ccccc2N1CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 7989415 WZEZJQYSMPAHIS-GOSISDBHSA-N 413.543 2.361 0 40 HEAB CCCN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2ccccc2Cl)c(=O)n1C 8725055 BOKBSXQVOLVLGP-UHFFFAOYSA-N 400.870 2.204 0 40 HEAB CCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2cccc3ccccc23)n(C)c1=O 8725397 RCRJKGYKJNAZDD-UHFFFAOYSA-N 402.458 2.466 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)NC[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)c1 9037630 YORGXNUVOHJKTA-HNNXBMFYSA-N 402.472 2.364 0 40 HEAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N(Cc3ccccc3)C2=O)cc1 9320725 KQVARFFOORJRQD-GOSISDBHSA-N 407.348 2.436 0 40 HEAB Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1 10359473 NILQGVUVIMJUMA-UHFFFAOYSA-N 411.505 2.015 0 40 HEAB COc1ccccc1N1CCN(C(=O)Cn2ncn3c(cc4ccsc43)c2=O)CC1 12088762 ZPHAYYMSWPVGEG-UHFFFAOYSA-N 423.498 2.068 0 40 HEAB COc1ccc(NC(=O)c2cc(C3CC3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1OC 12229723 UGZYDLRCMUFWHJ-CQSZACIVSA-N 405.476 2.390 0 40 HEAB Cc1cc(CNC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)ccc1F 12763251 HGDBWDMFIXDCHB-UHFFFAOYSA-N 421.494 2.154 0 40 HEAB O=C(c1ccc2ccccc2n1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12780338 WVUHUOAKJVYYPI-NRFANRHFSA-N 403.438 2.359 0 40 HEAB CCOC(=O)c1cc(CC)sc1NC(=O)CN1C(=O)N[C@@](C)(c2ccco2)C1=O 12985202 BFUGMFYSDIKSGC-IBGZPJMESA-N 419.459 2.486 0 40 HEAB COC(=O)c1ccc(CNC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1 13001380 KEAVQRSLXZYDBW-UHFFFAOYSA-N 402.472 2.115 0 40 HEAB Cc1nn(CC(=O)Nc2ccc3c(c2)nc2n3CCN(C)C2)c(=O)c2ccccc12 13733296 YGGJVWYSMGWDQW-UHFFFAOYSA-N 402.458 2.139 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(C(=O)OC)ccc2C)n(C)c1 14240848 KCFQPGGFMWFPQQ-UHFFFAOYSA-N 407.492 2.403 0 40 HEAB COc1c(F)c(F)c(C(=O)NC(=S)Nn2c(C)nnc2SC)c(F)c1F 17088212 CUXNFLSPNXQHGX-UHFFFAOYSA-N 409.390 2.132 0 40 HEAB Cc1cc(N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)nc(C(C)C)n1 19079675 LSCQQFMFMZQLHY-UHFFFAOYSA-N 418.548 2.424 0 40 HEAB CCCC(=O)N1CCc2nc([C@@H]3CCCN(Cc4cnn(CC)c4)C3)[nH]c(=O)c2C1 19501602 FOBIOOBIKIRSPW-QGZVFWFLSA-N 412.538 2.051 0 40 HEAB COc1ccccc1C1=NO[C@H](CC2(C(=O)N3CCC[C@@H](O)C3)CCOCC2)C1 19569315 CFDYWIGRURDURC-SJORKVTESA-N 402.491 2.358 0 40 HEAB COCCN1C[C@@H](c2cc(N(C)C)nc(CN(C)Cc3ccc(F)cc3)n2)CC1=O 19697383 PSZMGHOOTAEYGL-KRWDZBQOSA-N 415.513 2.276 0 40 HEAB CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1ccnc1)c1cccc(F)c1 20105556 WIQBDWCUHINMBF-UHFFFAOYSA-N 402.451 2.094 0 40 HEAB O=C(NCC(F)(F)F)c1cccc(NC(=O)c2ccc(N3CCOCC3)nc2)c1 21073695 XMHINMKJDBMCQD-UHFFFAOYSA-N 408.380 2.463 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)cc1OC 22539331 DEJGNHNNFAEPOO-STQMWFEESA-N 410.467 2.387 0 40 HEAB COc1cc(I)c(Cl)cc1C(=O)NCCN1CCOCC1 28835929 URPHXYGUMSNCGQ-UHFFFAOYSA-N 424.666 2.015 0 40 HEAB CCS(=O)(=O)N1CCC(NC(=O)CSc2ccc(Br)cc2)CC1 32907598 XREFGPFNAKRTEO-UHFFFAOYSA-N 421.382 2.472 0 40 HEAB CN1CCN([C@H](C(=O)O)c2cn(CCC(=O)O)c3ccc(Br)cc23)CC1 36355087 GIKDCQGHVYXPTD-KRWDZBQOSA-N 424.295 2.252 0 40 HEAB Cc1ccc(CN2CCCN(C(=O)Cn3nnc(COc4ccccc4)n3)CC2)cc1 40086998 MDJCVPLUHXNZNL-UHFFFAOYSA-N 420.517 2.295 0 40 HEAB Cc1oc(C(=O)N2CCN(Cc3cccs3)CC2)cc1S(=O)(=O)N1CCCC1 40131126 MYXWDTXRNRIEJM-UHFFFAOYSA-N 423.560 2.392 0 40 HEAB CC(C)CN(Cc1nc(-c2ccco2)no1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 43753989 DMWSNQUEGMJGFM-UHFFFAOYSA-N 402.455 2.080 0 40 HEAB O=C(NCc1cccnc1N1CCOCC1)Nc1ccc(N2C(=O)CCCC2=O)cc1 48235894 KSRJRWRFRDIVTO-UHFFFAOYSA-N 423.473 2.283 0 40 HEAB O=C(NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1)C(=O)NC1CCCC1 56945122 JXOHVMKHIUMKBM-FQEVSTJZSA-N 410.518 2.318 0 40 HEAB CCOc1ncc(C2(O)CCN(Cc3ccc(O)c(OC)c3)CC2)c(OCC)n1 57743811 QGOVKQWUQACZJW-UHFFFAOYSA-N 403.479 2.472 0 40 HEAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCCN2CCCC[C@@H]2C)C(C)C)c1 60524425 FEQQPXLECBVUBP-JXFKEZNVSA-N 405.539 2.449 0 40 HEAB COc1cccc(CN(C)C(=O)[C@@H](CCC(N)=O)NC(=O)OCc2ccccc2)c1 72273038 VQKLSZWBLNBZPT-LJQANCHMSA-N 413.474 2.214 0 40 HEAB CC(C)c1nnc(CCC(=O)NCCCN2CCN(C(=O)OC(C)(C)C)CC2)o1 72309545 DHJUODZKSJAQOJ-UHFFFAOYSA-N 409.531 2.185 0 40 HEAB COc1cccc(N2CCN(C(=O)Cn3cc(-c4ccccc4)ncc3=O)CC2)c1 72404744 XBVXUUKIIDBOCF-UHFFFAOYSA-N 404.470 2.268 0 40 HEAB COc1ccc(N2CCC(C(=O)N3CCN(c4ccccc4OC)CC3)CC2)nn1 95474575 JQDZKYLTGBKKND-UHFFFAOYSA-N 411.506 2.059 0 40 HEAB COCCN(C)C[C@H]1CO[C@@]2(CCCN(C(=O)c3nn(C)c4ccccc34)C2)C1 96228492 RKVOSAMHVZNAQF-JTSKRJEESA-N 400.523 2.163 0 40 HEAB CC(C)CCC(=O)N1C[C@@H]2[C@H](C1)c1nc(N3CCC[C@@H](C)C3)ncc1CS2(=O)=O 96252039 HSTURZZSLIYKQE-BPQIPLTHSA-N 420.579 2.372 0 40 HEAB O=C(OCc1ccccc1)C1=NN[C@@H]2C(=O)N(c3ccc(Cl)c(F)c3)C(=O)[C@H]12 100208425 BVYZWNAJSRGEHM-GJZGRUSLSA-N 401.781 2.040 0 40 HEAB CCOC(=O)C1=NN(c2ccc(C)cc2)[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 100942586 KVTHYQGSNCKZAW-PKOBYXMFSA-N 407.426 2.301 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N3CCN(C=O)CC3)c2)cc1 216235863 CYGIRCMBHOOCIP-UHFFFAOYSA-N 421.906 2.363 0 40 HEAB Cc1ccccc1OC[C@@H](C)NC(=O)CCN1C(=O)c2ccccc2S1(=O)=O 219670205 PUFMPDZOQFDIHK-OAHLLOKOSA-N 402.472 2.113 0 40 HEAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1N(C)S(C)(=O)=O 223885870 BZDNEMJHEPYXCR-AWEZNQCLSA-N 424.544 2.285 0 40 HEAB CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 224825577 QFIDYZSSEIXLGV-UHFFFAOYSA-N 407.444 2.225 0 40 HEAB Cc1cc(C)n(C)c(=O)c1C(=O)N1CC[C@@H](c2ncncc2-c2ccnc(N)c2)C1 257203840 ARWXHANVFLDZGR-MRXNPFEDSA-N 404.474 2.066 0 40 HEAB Cc1ocnc1C(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCOCC2)CC1 257245257 IORPIMIBICHXMG-SXWKCWPCSA-N 413.518 2.287 0 40 HEAB C[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1cccc(Cl)c1)S(C)(=O)=O 260905763 SCZDEYXRINPBRG-BBRMVZONSA-N 424.906 2.451 0 40 HEAB O=C(NCCCn1ccnc1)c1nc([C@@H]2CCCN2c2ncccn2)n2ccccc12 306132173 LAUQYXZHXHNENK-SFHVURJKSA-N 416.489 2.482 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)COC)c2ccccc2)cc1 408623791 ZFOZMSWICWPIMH-INIZCTEOSA-N 406.504 2.432 0 40 HEAB CCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)NC(C)C 408700470 GOPWJFNKDJCOED-UHFFFAOYSA-N 420.487 2.431 0 40 HEAB COC(=O)[C@@H]1C[C@H](N2CCN(Cc3ccccc3)CC2)CN1C(=O)OC(C)(C)C 575436308 FDPUGCGRNSWTBL-OALUTQOASA-N 403.523 2.355 0 40 HEAB CCCCCCOc1ccc(/C=c2/sc3nc(=O)c(C)nn3c2=O)cc1OC 2375844 VBZOSNPGKYWPNO-SFQUDFHCSA-N 401.488 2.335 0 40 HEAB COc1ccc([C@H]2C(C(N)=O)=C(C)N=C3N=C(c4ccc(F)cc4)NN32)cc1OC 4279577 IFMWRJUOPWAJQS-SFHVURJKSA-N 409.421 2.280 0 40 HEAB O=C(CN1C(=O)c2ccccc2C1=O)O[C@H](C(=O)NC1CCCC1)c1ccncc1 4922431 CDDVIPFBPSLLCV-IBGZPJMESA-N 407.426 2.021 0 40 HEAB Cc1nc2sc(C(=O)OCC(=O)NCCc3ccc(F)cc3)c(C)c2c(=O)[nH]1 5311156 TVSFTBBXKGNWTA-UHFFFAOYSA-N 403.435 2.256 0 40 HEAB COc1ccccc1N1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1 5688493 ASDIZLDSRHXOHG-QGZVFWFLSA-N 417.531 2.019 0 40 HEAB CCn1c(CSc2nccn2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 6360502 WUYHLHBICOBEHH-UHFFFAOYSA-N 421.548 2.103 0 40 HEAB CCOc1ccccc1NC(=O)CCNS(=O)(=O)c1ccc(NC(C)=O)cc1 6935557 ACUUEFWNDIYMFL-UHFFFAOYSA-N 405.476 2.351 0 40 HEAB CCN1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)CC1 9152478 GSWXVKYJCZUEAP-UHFFFAOYSA-N 422.514 2.252 0 40 HEAB COc1cc(CNCCNC(=O)c2nonc2N)ccc1OCc1cccc(C)c1 9194466 URSYAPXKUFIEBC-UHFFFAOYSA-N 411.462 2.067 0 40 HEAB CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1nonc1NC(C)=O 9877426 BFPSVNISXDQEIL-UHFFFAOYSA-N 423.405 2.315 0 40 HEAB CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2ccccc2)cc1 10232092 XVHSURZZRICQTI-SFHVURJKSA-N 405.414 2.397 0 40 HEAB CC[C@H](OC(=O)c1sccc1S(=O)(=O)NC1CC1)C(=O)Nc1cc(C)on1 10568476 BULJSVGFLLLPGS-NSHDSACASA-N 413.477 2.059 0 40 HEAB Cn1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c(=O)n(C)c1=O 11176533 SEXSNFKKNYSNIR-UHFFFAOYSA-N 421.862 2.331 0 40 HEAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N1CC=C(c2ccccc2)CC1 11240189 XHJBBBSHRPKFMN-UHFFFAOYSA-N 408.502 2.163 0 40 HEAB Cn1ncc2c(SCC(=O)N3CCC(C(=O)Nc4ccccc4)CC3)ncnc21 11685790 OMQRXPMTWHYKCQ-UHFFFAOYSA-N 410.503 2.333 0 40 HEAB COc1cc(C(=O)NCC(=O)Nc2ccc3c(c2)OCCCO3)cc(OC)c1OC 12981857 RPQBQFLXFPTJJH-UHFFFAOYSA-N 416.430 2.242 0 40 HEAB CCNC(=O)CN(CC)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1 14168341 BVZOKXBQFGWJBO-SDNWHVSQSA-N 421.563 2.249 0 40 HEAB COc1c(C(C)C)cc(NC(=O)Cn2cnc3c2c(=O)[nH]c(=O)n3C)cc1C(C)C 19452162 XCHJSZWIEBVGLI-UHFFFAOYSA-N 413.478 2.317 0 40 HEAB CN1CCN(N2CN(Cc3ccc4c(c3)OCO4)Cn3c2nc2ccccc23)CC1 20637238 SXQZDEMWAQQKIE-UHFFFAOYSA-N 406.490 2.165 0 40 HEAB COc1ccc(NC(=O)C[C@H]2N=C(NC(=N)Nc3ccccc3)N=C2O)c(OC)c1 22607424 OSVQXEWZXNDMGC-OAHLLOKOSA-N 410.434 2.364 0 40 HEAB O=c1cc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2ccc(Cl)cn12 22790144 BOYTZHRNCFRAEU-UHFFFAOYSA-N 412.877 2.394 0 40 HEAB CS(=O)(=O)Nc1cccc(CNC(=O)CCc2nc(-c3cccs3)no2)c1 25239147 BBHJHOKZXUBKDO-UHFFFAOYSA-N 406.489 2.419 0 40 HEAB CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1cccs1 27343764 HKCJRPFCPMZEOK-CXAGYDPISA-N 421.519 2.194 0 40 HEAB COc1ccc([C@@H](NC(=O)c2cnc3c(c2)c(=O)[nH]c(=O)n3C2CC2)C2CC2)cc1 30002848 SUEAQSORKZDYON-SFHVURJKSA-N 406.442 2.309 0 40 HEAB O=C(O)[C@H]1CCCC[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 36664986 QMUQFKQGPNWQMN-BLONOQDTSA-N 422.522 2.312 0 40 HEAB Cc1cc(C)n(-c2ccc(CNC(=O)CCc3c(C)nc4ncnn4c3C)cn2)n1 40145582 ZBIIFZABEVYUEV-UHFFFAOYSA-N 404.478 2.188 0 40 HEAB O=C(NCc1cccnc1N1CCOCC1)Nc1ccc(CN2CCOC2=O)cc1 40152312 HDNXVJZNRQITEU-UHFFFAOYSA-N 411.462 2.192 0 40 HEAB CCS(=O)(=O)Nc1ccc(NC(=O)NC[C@H](O)c2ccccc2OC)cc1OC 40158657 UNZRFIMLVLOACT-INIZCTEOSA-N 423.491 2.321 0 40 HEAB Cc1cc(CS(=O)(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)on1 72275106 VNFBTWIFVZPILL-UHFFFAOYSA-N 416.297 2.454 0 40 HEAB COC(=O)/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12 72320542 JAGNFEYYASZAOT-KBXNFQJNSA-N 404.459 2.244 0 40 HEAB biogenic,in-vitro Cn1c(=O)c2ccc([C@H]3CCCCN3C(=O)CCc3ccc(F)cc3)nc2n(C)c1=O 72377317 MQELZNJJDDSTRO-LJQANCHMSA-N 424.476 2.458 0 40 HEAB CC(C)(CO)NS(=O)(=O)c1c(Br)cc(F)cc1Br 95461773 OZTGBYBITKNOIG-UHFFFAOYSA-N 405.083 2.400 0 40 HEAB CSCC[C@H](Nc1nc(C)cc(C)n1)C(=O)N1CCN(C(=O)c2ccco2)CC1 95477438 GROPTWUFCCBARW-INIZCTEOSA-N 417.535 2.205 0 40 HEAB CC(=O)c1ccc(NC(=O)NCC(O)CNC(=O)Nc2ccc(C(C)=O)cc2)cc1 95986304 LILFLDHXCPKELD-UHFFFAOYSA-N 412.446 2.396 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)NCCn3ccc(-c4ccncc4)n3)CC2=O)c1 96098808 JFGXVNGPCZLGOL-KRWDZBQOSA-N 405.458 2.123 0 40 HEAB CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)Nc1ccc(C(=O)OC)cc1 96116224 OXBVYIWXPSHHEG-JOCHJYFZSA-N 407.426 2.411 0 40 HEAB biogenic CCOC(=O)N1CCN(C(=O)CN2C(=O)c3ccccc3Oc3ncccc32)CC1 96118907 JVHNOJKDGCPIBC-UHFFFAOYSA-N 410.430 2.135 0 40 HEAB O=C(NCCCn1ccnc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 96957110 TWYPPORBABEZFE-HNNXBMFYSA-N 410.927 2.144 0 40 HEAB COCCNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c(Cl)c1 107614452 MEGKZBIJTXHULS-UHFFFAOYSA-N 418.943 2.435 0 40 HEAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(-n2cnnc2)c1C 223043803 IDXFFIYQYBNDTH-MOPGFXCFSA-N 411.535 2.412 0 40 HEAB CN(C)C(=O)c1ccc(NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)cc1 223375941 MDTUREILWSATST-UHFFFAOYSA-N 423.922 2.442 0 40 HEAB COc1cccc(N(CCCC(=O)Nc2nnc(SC)s2)S(C)(=O)=O)c1 225388979 JPKKNVQMBDOXCL-UHFFFAOYSA-N 416.550 2.454 0 40 HEAB O=C(CCc1ccccc1)N1CCC(O)(c2csc(CN3CCOCC3)n2)CC1 225469021 UDARBSCYXHETSP-UHFFFAOYSA-N 415.559 2.418 0 40 HEAB biogenic,in-vitro CN([C@@H](C(=O)NCCCN1CCc2ccccc2C1)c1ccccc1)S(C)(=O)=O 225764644 JWDVTAHULBMFGW-OAQYLSRUSA-N 415.559 2.184 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)NCCOc2cccc(C)c2)Oc2ccccc21 260854500 ZCOXUZMMCBBUEU-LJQANCHMSA-N 404.488 2.107 0 40 HEAB CS(=O)(=O)c1ccc(CCC(=O)NC[C@@](O)(c2ccoc2)c2ccco2)cc1 390827310 WSNDSVQLZVXMQW-HXUWFJFHSA-N 403.456 2.261 0 40 HEAB O=c1ccc(-n2cccn2)nn1CC1CCN(CCc2ccc3c(c2)CCO3)CC1 585501121 AGGIQAGKPQYCEJ-UHFFFAOYSA-N 405.502 2.319 0 40 HEAB CC(C)(C)c1ccc(=O)n(CC2CN(c3ccc4nnc(C(F)(F)F)n4n3)C2)n1 585603162 YMTYZPMJYYBOKL-UHFFFAOYSA-N 407.400 2.134 0 40 HEAB CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@@]32C(=O)C[C@H](O)[C@H](O)[C@@H](O)CC1 585660661 PLGNVFSTPJUFKJ-GWZWLLMSSA-N 419.562 2.128 0 40 HEAB biogenic,in-vitro Cc1ccc(C(=O)NC[C@H]2Cc3c(nn(C)c3C(=O)NCc3ccccc3)CO2)o1 1565555864 IADPICQWSJYXJL-MRXNPFEDSA-N 408.458 2.123 0 40 HEAB O=C(NCCN1C(=O)COc2ccccc21)c1ccc2c(Br)cnn2c1 1631687603 MLOPTDYPOGJNKM-UHFFFAOYSA-N 415.247 2.252 0 40 HEAB Cc1cc(N2CC[C@@](O)(CN(C)Cc3ccc(OCc4nccn4C)cc3)C2)ncn1 2037916445 NKDCNICRSGRJDK-HSZRJFAPSA-N 422.533 2.171 0 40 HEAB CCc1ncnc(N2C[C@@H]3CN(c4cc(-n5nc(C)cc5C)ncn4)C[C@@H]3C2)c1F 2087045424 NWAPXLFRUYUTEG-IYBDPMFKSA-N 408.485 2.343 0 40 HEAB O=C(NC1CC1)[C@H]1C[C@@H](NCc2cccnc2)[C@H](c2cnc(-c3ccccc3)[nH]2)[C@@H]1O 2332241773 FWNQVXOYILKHEA-YVNJGZBMSA-N 417.513 2.373 0 40 HEAB O=C(CSc1nnc2ccccn12)c1ccc(S(=O)(=O)N2CCCC2)cc1 3412168 GSKHIVQMAORHEK-UHFFFAOYSA-N 402.501 2.489 0 40 HEAB C[C@@H]1C[C@@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)C1 4385501 SEVUNENTHZQWCK-HUUCEWRRSA-N 413.497 2.099 0 40 HEAB CCOc1ccccc1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 4483558 XCDJPWVSBGACQK-QZTJIDSGSA-N 411.393 2.156 0 40 HEAB CCOc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3cccc(OC)c3)nc21 4940475 YVUITBGUKFUVHY-UHFFFAOYSA-N 405.414 2.282 0 40 HEAB COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(C)c4)nc32)c(OC)c1 5143602 PRWAZUSVCAGQDW-UHFFFAOYSA-N 405.414 2.200 0 40 HEAB Cc1nc(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)n(CC(C)C)c1C 5151998 WDUZIKKMBFTCCG-UHFFFAOYSA-N 424.592 2.254 0 40 HEAB CN1C(=O)N(C)C(=O)C2(Cc3ccccc3N3CCN(c4ccccc4F)C[C@H]32)C1=O 5347990 TZNGNMMHDOVKFP-IBGZPJMESA-N 422.460 2.114 0 40 HEAB CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCCO 6810732 APOPDNXXULGSFB-QHCPKHFHSA-N 404.422 2.241 0 40 HEAB CCN1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)CC1 6953206 RRMJSKUPSZXRLJ-UHFFFAOYSA-N 407.580 2.177 0 40 HEAB O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 8090305 GGUOVUMFNAIKKY-LJQANCHMSA-N 416.861 2.230 0 40 HEAB C[C@H](OC(=O)c1ccc(-c2ccccc2F)o1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 8258183 GKPGODQHAGXYMP-QWHCGFSZSA-N 409.435 2.277 0 40 HEAB COc1ccccc1NS(=O)(=O)c1c(C)cc(N2C(=O)CCS2(=O)=O)cc1C 11904795 ALESFPBEZHMHLV-UHFFFAOYSA-N 424.500 2.179 0 40 HEAB Cc1ccnc(NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c2ccc(Cl)cc2)c1 12533864 JFUMJFAGZNOHKL-HNNXBMFYSA-N 409.895 2.215 0 40 HEAB O=C(NCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2 12603285 VBGRMCXFBBUXOR-INIZCTEOSA-N 410.426 2.280 0 40 HEAB C[C@H](NC(=O)c1nn(-c2ccccc2)c2c1CCC2)c1ccc(S(N)(=O)=O)cc1 12762083 GXTKPSLKDKFLTQ-AWEZNQCLSA-N 410.499 2.499 0 40 HEAB CCCCOc1ccc(C(=O)NCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 12931804 YOXUCAFQYPBCCT-UHFFFAOYSA-N 413.474 2.173 0 40 HEAB COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)N2CCOCC2)cc1OC 13496559 CAGRIOGBWMUIRH-QINSGFPZSA-N 402.472 2.395 0 40 HEAB CNC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)cc1 15360686 DKTCYKLPPPZZNV-UHFFFAOYSA-N 415.515 2.166 0 40 HEAB O=C([C@@H]1Cc2[nH]cnc2CN1Cc1cccc(OC(F)(F)F)c1)N1CCOCC1 15676240 PRUUCDCLMLDXHF-KRWDZBQOSA-N 410.396 2.094 0 40 HEAB biogenic,in-vitro O=C(c1ccc2c(c1)OCCO2)N1CCC[C@@H](Cn2nnc(-c3ccncc3)n2)C1 19345517 ADVADQGGDJTZPY-OAHLLOKOSA-N 406.446 2.059 0 40 HEAB C[C@@H](CS(=O)(=O)c1ccc(Br)cc1)N1CCC2(CC1)OCCO2 19826917 YNZRSCJQOZWRCR-ZDUSSCGKSA-N 404.326 2.450 0 40 HEAB COC(=O)C1=C(C)C=C(N2CCOCC2)[C@@H](C(=O)OC)[C@H]1c1ccc(OC)cc1 22145614 GLTUDPWHBQWERP-VQTJNVASSA-N 401.459 2.287 0 40 HEAB COCc1nc(N2CCN(C(=O)c3ccco3)CC2)[nH]c(=O)c1CCc1ccccc1 22448775 ZQBHUNXXJMZTFI-UHFFFAOYSA-N 422.485 2.257 0 40 HEAB O=c1[nH]c2ccc(S(=O)(=O)N(Cc3c(F)cccc3Cl)C3CC3)cc2[nH]c1=O 23403345 WLVVDSAFSMSTAA-UHFFFAOYSA-N 423.853 2.362 0 40 HEAB CON(C)S(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccccc3)nc2C)cc1 26389387 PQULIHKUGUYVIL-UHFFFAOYSA-N 401.448 2.010 0 40 HEAB C[C@H](C(=O)NC(=O)NC1CCCC1)N1CCN(C(=O)C(C)(C)c2ccccc2)CC1 29695103 HZLIOYWIVTWATH-QGZVFWFLSA-N 414.550 2.265 0 40 HEAB CCc1ccc(N2C(=O)CN(CCc3ccc(F)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 31773684 JYKWPHAXMTUNFL-LEWJYISDSA-N 416.518 2.445 0 40 HEAB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)C(=O)N(CC(C)C)C2=O 32102348 KPJOCNIQUVHERJ-IBGZPJMESA-N 408.454 2.453 0 40 HEAB Cc1ccc(N2N=C(C(=O)NC[C@@H](c3ccccc3Cl)N(C)C)NCC2=O)cc1 32700215 RFPKKRPEVDWOCJ-SFHVURJKSA-N 413.909 2.317 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)C2CCN(C(=O)c3ccncc3)CC2)n1 32908102 MJEQYDRHDOGALA-UHFFFAOYSA-N 402.476 2.135 0 40 HEAB O=C(Cn1cnc2c(nnn2Cc2cc(F)cc(F)c2)c1=O)Nc1ccccc1F 40478085 HSBDZGFSHZWUSS-UHFFFAOYSA-N 414.347 2.092 0 40 HEAB COc1ccc(-c2nn(CN3CCN(c4ncccn4)CC3)c(=S)o2)cc1OC 58156836 CNIPEBWPTANQJS-UHFFFAOYSA-N 414.491 2.459 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)Nc2cccc(-n3nnnc3SC)c2)c1 58229877 ZFSSUMCERCJDRG-UHFFFAOYSA-N 407.477 2.202 0 40 HEAB C[C@@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN(CC(=O)N2CCCCCC2)CC1 95401226 IDQBCLQZDWSUTN-INIZCTEOSA-N 408.493 2.312 0 40 HEAB CNC(=O)N1CCC2(CC1)O[C@H](C(=O)Nc1cccc(Cl)c1)Cn1ccnc12 96262983 BHVIZUWVPBDKME-HNNXBMFYSA-N 403.870 2.205 0 40 HEAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)CC3 103073021 OVZUFOKGUUEFFA-GASCZTMLSA-N 423.469 2.014 0 40 HEAB CC(=O)c1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc(C(=O)O)cc4)C3=O)CC2)cc1 215726988 ZVCVFCFMSYZGDW-HXUWFJFHSA-N 421.453 2.042 0 40 HEAB CCS(=O)(=O)N1CCC[C@@H](C(=O)N(C)Cc2nc(-c3ccc(C)cc3)no2)C1 222617632 OQFXESQTEGSCDK-MRXNPFEDSA-N 406.508 2.065 0 40 HEAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1 222957699 GPSOLOGVJSWATH-OAHLLOKOSA-N 400.475 2.418 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)NCCOc2ccc(C)c(C)c2)ccc1OC 224224099 CGFBFBNQXRDJFD-UHFFFAOYSA-N 406.504 2.419 0 40 HEAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2cc(N3CCOCC3)cnn2)CC1 224318606 SZLUYKHDNMATCQ-UHFFFAOYSA-N 421.423 2.294 0 40 HEAB CCn1cc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)CC2)cn1 248249398 LAUYXJDYLMOSDP-YEWFCNIMSA-N 408.568 2.245 0 40 HEAB CNC(=O)c1cccc([C@@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)c2cnco2)c1 257201076 AGEIUKOVJFHCSV-INIZCTEOSA-N 414.462 2.468 0 40 HEAB O=C(N1CCN(CCO)CC1)C1(Cc2ccc(-c3cccnc3)cc2)CCOCC1 257287629 PQUSQNMROXRULA-UHFFFAOYSA-N 409.530 2.224 0 40 HEAB COc1ccc(S(=O)(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)c(OC)c1 575426726 YWUQUWVDOXIGTM-HNNXBMFYSA-N 411.501 2.086 0 40 HEAB CN1CCN(c2nc(O)c3c(n2)NC(=O)C[C@H]3c2ccccc2C(F)(F)F)CC1 670416079 HWSJIRKWTWYZRN-LBPRGKRZSA-N 407.396 2.427 0 40 HEAB CCOC(=O)[C@@H](NC(=O)c1cc(C(F)(F)F)nn1C)[C@H](O)c1ccc(Cl)cc1 1641013487 KXMJTRUYQKNQSA-UONOGXRCSA-N 419.787 2.487 0 40 HEAB O=C1NC(=O)C2(CCC(C(=O)N3CCc4c(F)ccc(Br)c4C3)CC2)N1 1641734068 PRQKXXQKZGRCFF-UHFFFAOYSA-N 424.270 2.241 0 40 HEAB CN(C)CCNc1nc2nnnn2c2sc3c(c12)CCN(Cc1ccccc1)C3 2242147 UOGGMJXOQMSYGO-UHFFFAOYSA-N 408.535 2.266 0 40 HEAB Cn1c(=O)oc2cc(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)ccc21 2440190 YJGLJCKFGWIIPL-UHFFFAOYSA-N 401.488 2.074 0 40 HEAB C[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc4c(c3)OCO4)c2C(N)=O)C1 3315437 NSQRUAMMCXMOIL-SNVBAGLBSA-N 416.455 2.496 0 40 HEAB COc1ccccc1[C@H](CNC(=O)[C@@H](Cc1ccccc1)NC(N)=O)N1CCCC1 6084803 JHKBGYPXTMVNPC-UXHICEINSA-N 410.518 2.228 0 40 HEAB COCCNc1sc(S(C)(=O)=O)nc1S(=O)(=O)c1ccc(Cl)cc1 6751862 GNOUVEZZYHBBJQ-UHFFFAOYSA-N 410.926 2.091 0 40 HEAB COc1ccc(NC(C)=O)cc1NC(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O 7401198 AUKFLOYTKYPVEE-UHFFFAOYSA-N 402.451 2.189 0 40 HEAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)no1 8165226 XWZZEPIIQIYWFZ-UHFFFAOYSA-N 404.275 2.437 0 40 HEAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O 8502401 ZSKBWWPTAJYLQP-QHCPKHFHSA-N 422.485 2.168 0 40 HEAB Cc1nc(NC(=O)CN2CC[C@]3(CCC2=O)NC(=O)c2ccccc2O3)sc1C 12085684 HGVFYGASFAULCQ-HXUWFJFHSA-N 414.487 2.230 0 40 HEAB COc1ccccc1/C=c1\sc2nc(=O)c(Cc3ccccc3Cl)nn2c1=O 12759491 RRVPHHAEEKKLHW-BOPFTXTBSA-N 411.870 2.312 0 40 HEAB CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(OCC)c(OC)c2)NC(=O)N[C@@H]1C 12906576 FDFSVKCLKHNXSA-AORWBKJGSA-N 418.446 2.169 0 40 HEAB Cc1nn(S(=O)(=O)c2cccs2)c(C)c1S(=O)(=O)N1CCC[C@@H](C)C1 14092919 PBEOCUTZTYXUGG-LLVKDONJSA-N 403.551 2.219 0 40 HEAB O=C([C@H]1CN(C(=O)Cc2noc3ccccc23)c2ccccc2O1)N1CCOCC1 14180918 YVVVESPIXYGENJ-HXUWFJFHSA-N 407.426 2.023 0 40 HEAB CCn1cnc2c1c(=O)n(CC(=O)OC1CCCCC1)c(=O)n2Cc1ccccc1 14464539 LLIRMIFJHCETKL-UHFFFAOYSA-N 410.474 2.304 0 40 HEAB CCCCN1C(=O)[C@@H]2[C@H](CCSC)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 16022148 MURBGNLIIHCKGI-QOIOWGMHSA-N 405.495 2.099 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2c(F)cccc2F)c1 16188021 OWZBFMBFFIUGDL-UHFFFAOYSA-N 400.403 2.241 0 40 HEAB CCn1c2c(=O)[nH]c(=O)n(C)c2n2c(-c3ccc(OCc4ccccc4)cc3)nnc12 16838070 OBPGULJGBOLRBB-UHFFFAOYSA-N 416.441 2.337 0 40 HEAB CCOC(=O)Cc1csc(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)n1 18526493 RGPFBMOOOXPHIV-UHFFFAOYSA-N 422.488 2.426 0 40 HEAB Cc1ccc(-c2noc([C@@H]3CCN3C(=O)c3ccc(S(N)(=O)=O)cc3)n2)s1 19217544 FQMATBSRGGQGRM-ZDUSSCGKSA-N 404.473 2.341 0 40 HEAB COc1ccccc1[C@@H](NC(=O)Cc1nc2[nH]c(C)c(C)c(=O)n2n1)c1ccccc1 19576976 SXTRNQVIRJBWHG-NRFANRHFSA-N 417.469 2.491 0 40 HEAB COc1cccc(CNC(=O)c2cc3c(nc2N)CCN(C(=O)C[C@@H]2CCCO2)C3)c1 19701164 APEOCGYGIFSIPX-SFHVURJKSA-N 424.501 2.056 0 40 HEAB O=c1c2cnn(-c3ccc(F)cc3)c2ncn1C[C@@H](O)COCc1ccccc1F 23043513 CMBXJBAFXIKDIC-QGZVFWFLSA-N 412.396 2.438 0 40 HEAB CN(Cc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(N2CCCC2=O)cc1 30495962 DBXJKLMWWSAVEU-UHFFFAOYSA-N 402.472 2.405 0 40 HEAB COc1ccccc1-c1noc(Cn2cnc3c(nnn3Cc3ccccc3)c2=O)n1 38486656 TZQCYVWOXZYORD-UHFFFAOYSA-N 415.413 2.143 0 40 HEAB O=C(NC[C@H](c1ccccc1Cl)N1CCOCC1)c1ccc2[nH]c(=O)[nH]c2c1 46222173 IBEWNZFETPQQRH-GOSISDBHSA-N 400.866 2.313 0 40 HEAB CCOc1cccc(NS(=O)(=O)c2ccc(N3C[C@@H](C(=O)O)CC3=O)cc2)c1 55652062 HYXYEZXSQKHAAQ-ZDUSSCGKSA-N 404.444 2.324 0 40 HEAB O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 58312940 GZPQSGRWMKCKEM-WOJBJXKFSA-N 403.548 2.258 0 40 HEAB C[C@H]1CN(C(=O)c2ccc(CNC(=O)NCCN3CCCCC3)cc2)C[C@@H](C)O1 72036965 WYYAFKUQFHKHMB-HDICACEKSA-N 402.539 2.221 0 40 HEAB C[C@@H]1CN2C[C@H](O)C[C@H]2CN1Cc1cn(CC(=O)NCc2ccco2)c2ccccc12 72324852 RYHDLZOKPOYHLP-YZGWKJHDSA-N 422.529 2.190 0 40 HEAB COc1cccc(N2CCN(C(=O)CCc3nc4ccccc4n(C)c3=O)CC2)c1 72405314 CKSCSLAOJLEHJF-UHFFFAOYSA-N 406.486 2.224 0 40 HEAB CS(=O)(=O)c1ccc(OCCCC(=O)N2CC[C@H](OCc3cccnc3)C2)cc1 79021592 BTSIQTDRXSSDAT-IBGZPJMESA-N 418.515 2.462 0 40 HEAB Cc1cc(C)nc(N2CCC[C@H](C(=O)N3CCN(CCc4ccccn4)CC3)C2)n1 79495487 MNJMJQWJZMGBRM-FQEVSTJZSA-N 408.550 2.092 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)N[C@H]1CN(C2CC2)C[C@H]1C 84714553 DLUOMCFLJNNFBQ-BVGQSLNGSA-N 413.971 2.242 0 40 HEAB CS(=O)(=O)N1CCN(c2ccc3ccc(C(=O)Nc4cccc(F)c4)cn23)CC1 96156074 DKQZWJINGJHNNN-UHFFFAOYSA-N 416.478 2.412 0 40 HEAB CC(C)n1cnc([C@H]2CN(S(C)(=O)=O)c3ccc(C(=O)NC4CCCC4)cc32)n1 96267815 LWACOBYIZBPGNB-KRWDZBQOSA-N 417.535 2.443 0 40 HEAB COc1cccc(OCCNC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)c1 223628678 SVHLIJWHMZWMPO-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB COC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(F)c1 225102191 LIHGMPOYKXBHDA-UHFFFAOYSA-N 413.423 2.220 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)C2CCN(C)CC2)CC1 257214026 CKFCYIANTALQFU-CQOQZXRMSA-N 415.578 2.164 0 40 HEAB Cn1cnc(C(=O)NC[C@H]2C[C@@]3(C)[C@@H](O)CCCC[C@H]3N2C(=O)OC(C)(C)C)c1 257317024 VIBJNHVFURPMRJ-RACNMONISA-N 406.527 2.469 0 40 HEAB O=C(Cc1ccc2c(c1)CCCO2)N1C[C@]2(F)CN(c3ccccn3)C(=O)[C@]2(F)C1 306133864 MYAFVUUAAKFFDE-FCHUYYIVSA-N 413.424 2.255 0 40 HEAB CCN1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)CC1 408595489 SAITXWOHZBIWTC-NRFANRHFSA-N 415.559 2.049 0 40 HEAB Cc1cccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccccc2)c1C 409171862 CJKHRAMREOADEW-UHFFFAOYSA-N 401.532 2.273 0 40 HEAB Cc1nc(-c2cccc(NS(=O)(=O)c3ccc(OCC(=O)O)c(F)c3)c2)no1 509584086 BZGSXLMJHVNWSI-UHFFFAOYSA-N 407.379 2.448 0 40 HEAB CC(C)c1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 575422557 LVHAYNUWMPPLFC-WOJBJXKFSA-N 423.556 2.159 0 40 HEAB CNC(=O)[C@]1(C)CCN(S(=O)(=O)c2cnc3onc(-c4ccccc4)c3c2)C1 584868400 ZHJNMXGVDFLXJS-LJQANCHMSA-N 400.460 2.037 0 40 HEAB COCCn1nccc1C(=O)N1CCC[C@]2(CCN2c2ccc3nccnc3c2)C1 585101837 IQCHEGVOOHDHQJ-QFIPXVFZSA-N 406.490 2.358 0 40 HEAB Cc1nc(N2CCC(NS(=O)(=O)N3CCCCCC3)CC2)cc(C(F)(F)F)n1 585149310 INWLCNPYDZGYPE-UHFFFAOYSA-N 421.489 2.483 0 40 HEAB Cc1noc(C)c1Cn1nc2n(c1=O)C(=O)N(c1ccc(Br)cc1)C2 1547200909 AVUJTHGBTOQCOI-UHFFFAOYSA-N 404.224 2.449 0 40 HEAB CN(C(=O)[C@H]1CCc2ccccc2O1)C1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1 1565523546 QHNIZXAIMHWJJS-GOSISDBHSA-N 420.517 2.463 0 40 HEAB O=C1CC[C@H](c2cccc(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)OCc3ccccc3)c2)N1 1630031506 MRYUCUOCRGFLIC-AQNXPRMDSA-N 423.469 2.348 0 40 HEAB COc1ccc2c(=O)n(CC3CCN(c4nc(OC)cc(OC)n4)CC3)cnc2c1 1889211616 YJOFKADWCUPZHM-UHFFFAOYSA-N 411.462 2.129 0 40 HEAB O=C(NCc1ccccc1)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1335824 HBOWZTHLSSNQGL-UHFFFAOYSA-N 409.442 2.003 0 40 HEAB COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCc3ccccc3)c(=O)[nH]c2c1 2952062 DKPHTOFIEPUZPL-UHFFFAOYSA-N 423.469 2.353 0 40 HEAB CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@@H](C)[C@@H](CC[C@H](O)C[C@H](O)CC(=O)O)[C@@H]21 3831358 TUZYXOIXSAXUGO-OVSRVGJVSA-N 424.534 2.440 0 40 HEAB COc1ccc(O)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1 4891282 PJGPJZKXXHATJY-AWEZNQCLSA-N 400.431 2.421 0 40 HEAB Cc1ccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccc(F)cc4F)cnc32)cc1 5031679 JSZIGQSDEUMPIN-UHFFFAOYSA-N 410.384 2.262 0 40 HEAB NC(=O)c1cc(NC(=O)CSc2ccc(Br)cc2)cc(C(N)=O)c1 6583203 VUIWDIPRRZKHLV-UHFFFAOYSA-N 408.277 2.378 0 40 HEAB COc1ccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(C)=O)cc1O 7428378 BOIZNAWNIBWTFY-QGZVFWFLSA-N 403.460 2.470 0 40 HEAB Cc1ccc(NC(=O)[C@@H](C)N(C)Cc2ccco2)cc1S(=O)(=O)N1CCOCC1 8197556 AHOJFXOZQMUCCV-MRXNPFEDSA-N 421.519 2.068 0 40 HEAB COCCNC(=O)Cc1csc(SCC(=O)Nc2cccc(NC(C)=O)c2)n1 8849966 NDRNRXVWICSMQD-UHFFFAOYSA-N 422.532 2.137 0 40 HEAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N[C@H]2CCOc3ccccc32)cc1 9767426 MCRSTVYYSROSAD-INIZCTEOSA-N 424.486 2.195 0 40 HEAB COc1ccc([C@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)c2nccn2C)cc1 10749373 MBYZDZXAIKWODY-IBGZPJMESA-N 415.471 2.268 0 40 HEAB C[C@H](NC(=O)[C@@H](C)OC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccccc1 11669033 CNFGEIPSNQUQDT-CIRFHOKZSA-N 400.475 2.361 0 40 HEAB COc1ccccc1NC(=O)Cc1noc(CSc2ncnc3c2cnn3C)n1 11680694 JSIKQTUOTPIZQI-UHFFFAOYSA-N 411.447 2.228 0 40 HEAB NC1=Nc2nc3cc4c(cc3n2[C@@H](c2ccc(-n3ccnc3)cc2)N1)OCCCO4 12547322 XGTVOCRTUNZODO-IBGZPJMESA-N 401.430 2.480 0 40 HEAB Cc1cccc2c(=O)n(CC(=O)N3CCN(C(=O)CCC4CCCC4)CC3)cnc12 12928270 MSQRNIDPAVMBEA-UHFFFAOYSA-N 410.518 2.346 0 40 HEAB COC(=O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)cc1 12985644 SZDWCALOMVAZAP-UHFFFAOYSA-N 402.472 2.251 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)CC)c2ccccc2O1 13681137 XDBPHCPCNDONGM-GOSISDBHSA-N 418.471 2.419 0 40 HEAB O=C(Cn1cnc2c([nH]c3ccccc32)c1=O)N1CCN(c2ccc(F)cc2)CC1 14001093 IXLSHOXDRRWZAJ-UHFFFAOYSA-N 405.433 2.366 0 40 HEAB Cc1nc(COc2ccccc2C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)no1 14774030 GIHQHVIVPYORFS-UHFFFAOYSA-N 416.459 2.460 0 40 HEAB Cc1ccccc1N1C(=O)C[C@H](N(CCc2ccccc2)C(=O)/C=C/C(=O)O)C1=O 18194937 DZXISOKREVUKBD-CVTTXWKISA-N 406.438 2.339 0 40 HEAB COc1ccc(S(=O)(=O)N2CC[C@@H](c3nc(-c4cccnc4)cc(=O)[nH]3)C2)cc1 19556972 QOLKOPGLFOAKRR-OAHLLOKOSA-N 412.471 2.019 0 40 HEAB Cc1cc(C(=O)N(C)Cc2nc(N(C)C)ncc2-c2onc(C)c2C)c(=O)[nH]c1C 19566714 NQQOPFMQJTYGRW-UHFFFAOYSA-N 410.478 2.392 0 40 HEAB Cc1cc(F)ccc1S(=O)(=O)N1CC[C@H](c2nc(-c3ccccn3)cc(=O)[nH]2)C1 19571496 YLYKCRADENCSDZ-AWEZNQCLSA-N 414.462 2.458 0 40 HEAB CN(C)c1ncc(CN2CCN(c3ccccc3[C@@H](O)c3ccccn3)CC2)cn1 19585537 WAGKIRPQAACDRR-JOCHJYFZSA-N 404.518 2.342 0 40 HEAB CC(C)CN1CCC2(CC1)NC(=O)N(C1CCN(C(=O)C3CCCC3)CC1)C2=O 19701352 HQSWPUSRHAHXGJ-UHFFFAOYSA-N 404.555 2.210 0 40 HEAB COc1ccc(Cl)cc1NC(=O)C[C@H]1N=C(NC(=N)Nc2ccccc2)NC1=O 20635272 RNFOZNWHLNLZQN-CQSZACIVSA-N 414.853 2.168 0 40 HEAB COc1ccc(S(=O)(=O)NCCC(=O)N2CCc3sccc3C2)cc1OC 21627471 ULWKFSHWTAJLQG-UHFFFAOYSA-N 410.517 2.019 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccsc2)N2CCOCC2)cc1OC 22767250 ULIOVCVQOBVODI-INIZCTEOSA-N 412.533 2.117 0 40 HEAB CC(C)NC(=O)CSc1nnc(N2CCN(C(=O)c3ccccc3)CC2)s1 23141813 ZWGKRIIMAGVJTK-UHFFFAOYSA-N 405.549 2.117 0 40 HEAB COc1ccc(-c2nc(C)c(C(=O)O[C@H](C)C(=O)N3CCNC3=O)s2)cc1OC 25820086 ZPQMBKHGDFVLLI-LLVKDONJSA-N 419.459 2.233 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)N1CCCCCC1 34857695 YBHBDCWAGGSFKQ-UHFFFAOYSA-N 419.591 2.274 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)N[C@H](C)c3ccccc3)CC2)c1 34867795 AEHFWPASJDVQSK-LJQANCHMSA-N 415.559 2.487 0 40 HEAB CC(C)CCN1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1=O 36356907 IXGODGJWLCFXEX-INIZCTEOSA-N 407.536 2.304 0 40 HEAB Cn1cc([C@@H](C(=O)O)N2CCN(Cc3ccccn3)CC2)c2cc(C(=O)O)ccc21 36359376 CABFWLVJSFKPGD-FQEVSTJZSA-N 408.458 2.215 0 40 HEAB CSc1nc(N2CCCC2)c2cc(C(=O)NCCCN3CCOCC3)sc2n1 38280051 JOEIAOYKOJKSSC-UHFFFAOYSA-N 421.592 2.466 0 40 HEAB COc1ccccc1-n1nnc2c(=O)n(Cc3nc(-c4cccc(C)c4)no3)cnc21 38654880 HBSSEZSPDZJHGI-UHFFFAOYSA-N 415.413 2.393 0 40 HEAB O=c1c2nnc3c(-c4ccc(Cl)cc4)cnn3c2ccn1CCCN1CCOCC1 40395873 CHLQOAXVZUZYGK-UHFFFAOYSA-N 424.892 2.482 0 40 HEAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 44901001 IWLOQQHQDCILTM-MRXNPFEDSA-N 400.500 2.440 0 40 HEAB COc1ccccc1NC(=O)[C@H]1CC(O)=Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 49551812 GGZWQNKFRNTCBK-AWEZNQCLSA-N 420.425 2.308 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN[C@H](C)c1ccccc1 57851660 KLJWWEXWEOCRNI-QGZVFWFLSA-N 417.531 2.305 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccccc2F)CC1 58470143 WRGAJIWVICYGTE-CVEARBPZSA-N 407.467 2.067 0 40 HEAB O=C(Cn1cnc2nc(N3CCCCC3)sc2c1=O)NCc1ccccc1F 67317110 UGSUTIIQXDDJDM-UHFFFAOYSA-N 401.467 2.299 0 40 HEAB C[C@]12CCC(=O)N1[C@H](C(=O)Nc1cc(C(F)(F)F)cc3c1OCC(=O)N3)CS2 79015581 JCBVYEJHBYJZOM-ZBEGNZNMSA-N 415.393 2.429 0 40 HEAB Cc1cc(-c2noc(CCC(=O)N(CCC(F)(F)F)C[C@H](O)CO)n2)ccc1F 89587807 QDVFWQDDFJZEHJ-ZDUSSCGKSA-N 419.375 2.251 0 40 HEAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc4n(n3)CCCO4)cc2)c1C 90583686 ZJXMKIRKGRAUSN-UHFFFAOYSA-N 417.447 2.324 0 40 HEAB COc1ccc(CCN2C(=O)N[C@@H](CC(=O)Nc3nc4c(s3)CCC4)C2=O)cc1 96118439 GXTQOFDGIITKLB-HNNXBMFYSA-N 414.487 2.132 0 40 HEAB CCOC(=O)COc1c(I)cc(/C=C/[N+](=O)[O-])cc1OC 96190092 IFFCQFDVERMNJY-SNAWJCMRSA-N 407.160 2.489 0 40 HEAB CCN(CC)C(=O)CN1CCN(CC(=O)Nc2cc(Cl)ccc2Cl)CC1 96992805 DRGUIEGPAWYWFC-UHFFFAOYSA-N 401.338 2.418 0 40 HEAB COC(=O)c1ccc(OC)c(NC(=O)[C@@H](c2ccccc2)N(C)S(C)(=O)=O)c1 223095843 GTGVJPXJBTTZMW-QGZVFWFLSA-N 406.460 2.053 0 40 HEAB COC[C@@H](C)NC(=O)CN1CCC2(CC=CCN(CCc3ccccc3)C2=O)CC1 257203581 AQTFBNWFDYYVGX-HXUWFJFHSA-N 413.562 2.251 0 40 HEAB CC(=O)N[C@H]1CC[C@](CNC(=O)CC2CCOCC2)(c2ccccc2)CC[C@@H]1O 257326519 WXMBIVBLGGGMEX-FUDKSRODSA-N 402.535 2.297 0 40 HEAB Cc1nc(COCC[C@@H]2CCOC23CN(S(=O)(=O)c2cccnc2)C3)cs1 306132607 LNRNKAICJSKBJS-OAHLLOKOSA-N 409.533 2.233 0 40 HEAB COC[C@@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 408621124 NSMJJETYLFKTHZ-QGZVFWFLSA-N 420.531 2.080 0 40 HEAB CC(=O)OC[C@]1(CC(=O)N2CCOCC2)CCCN1C(=O)/C=C/c1ccccc1F 643587069 RXGQLYKUURSURJ-VQKOGROQSA-N 418.465 2.012 0 40 HEAB Cc1cc(C)n(-c2ccc(=O)n(CC3CN(C(=O)Cc4ccc(Cl)cc4)C3)n2)n1 1565523200 HTPVQVYEIIEXKS-UHFFFAOYSA-N 411.893 2.400 0 40 HEAB C=CC(=O)Nc1cccc(C(=O)N2CCc3c(cccc3S(=O)(=O)N(C)C)C2)c1 1568956391 YEOWOEVRHWXYME-UHFFFAOYSA-N 413.499 2.260 0 40 HEAB CCc1ncnc(OCC2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c1F 1888890993 OBZFHBRGMFOGJG-UHFFFAOYSA-N 404.467 2.418 0 40 HEAB C[C@@H](C(=O)Nc1ccccc1-c1ccc(=O)n(C)n1)n1nc(C(F)(F)F)ccc1=O 1888959357 QYSUWTQJFVPPBR-NSHDSACASA-N 419.363 2.223 0 40 HEAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)NCc1ccncc1 807244 ZRQDLTNXLDTOLN-UHFFFAOYSA-N 411.483 2.255 0 40 HEAB O=C1c2ccccc2C(=O)N1CCOC(=O)[C@]12CCC(=O)N1c1ccccc1S2 3507867 ASVWZZJTVGIKRN-OAQYLSRUSA-N 408.435 2.455 0 40 HEAB O=C(OCc1ccccc1)C1=NN[C@@H]2C(=O)N(c3ccc(Cl)c(F)c3)C(=O)[C@@H]12 4751586 BVYZWNAJSRGEHM-CABCVRRESA-N 401.781 2.040 0 40 HEAB CCCCn1nnc(NC(=S)NC(=O)c2cc(Br)ccc2OC)n1 6138564 IIFURIYEDWEPIJ-UHFFFAOYSA-N 413.301 2.371 0 40 HEAB Cc1cc(C(=O)COC(=O)CNS(=O)(=O)c2ccc(F)cc2)c(C)n1C1CC1 6366195 TWHJQSFNNORJNJ-UHFFFAOYSA-N 408.451 2.283 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3OC)C2)cc1 6736603 FXNNIXDUVFNBCJ-KRWDZBQOSA-N 418.515 2.421 0 40 HEAB CS(=O)(=O)N1CCCc2cc(C(=O)Cn3cc(C(F)(F)F)ccc3=O)ccc21 6850362 BCZPFBIVZZLXOR-UHFFFAOYSA-N 414.405 2.462 0 40 HEAB CCOC(=O)c1cnc(SCC(=O)NCCOc2ccc(Cl)cc2)nc1N 7095431 MDSDBMXQUOLJLX-UHFFFAOYSA-N 410.883 2.176 0 40 HEAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2[C@H]3C(=O)O[C@@H]4C[C@H]2C[C@H]34)cc1 7939642 MNNIHYKEODOUHI-OYMYKWPDSA-N 415.442 2.179 0 40 HEAB CN(C)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccccc2C(=O)NC2CC2)c1 7979490 QCYNULDTATZUCT-UHFFFAOYSA-N 405.451 2.221 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cn1c(C)csc1=O 7984087 LZQBCQGAWWTXTO-UHFFFAOYSA-N 400.460 2.203 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CC(=O)N(C2CCCC2)C1 8234649 MHZVVTMLXXLMFW-HNNXBMFYSA-N 405.520 2.201 0 40 HEAB O=C(COc1ccc(F)cc1Cl)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 8344234 DKBGMJUEZWOMQL-KBPBESRZSA-N 405.875 2.053 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)n1cc(S(=O)(=O)N2CCCC2)ccc1=O 8345206 IVYZVQWHHLVACM-JKSUJKDBSA-N 415.515 2.172 0 40 HEAB COc1ccc(CCNC(=O)CSCC(=O)Nc2ccc3c(c2)OCO3)cc1 8727901 VXBAXWUTBQSRTJ-UHFFFAOYSA-N 402.472 2.455 0 40 HEAB CCOC(=O)CSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)s1 8908919 ZAUFAUQAUULBCJ-SNVBAGLBSA-N 424.479 2.324 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccco1 9030359 OCJBEYZZNOAWTG-XYSGSMRZSA-N 424.478 2.400 0 40 HEAB O=C(CNC(=O)c1ccc2c(c1)OCO2)NCc1ccc(C(=O)N2CCCCC2)cc1 10460790 LQUGIZYIQOVJQT-UHFFFAOYSA-N 423.469 2.088 0 40 HEAB CN(C)c1ccc(C(=O)OCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)cc1 11030954 GMITUSPPHFGVSP-LJQANCHMSA-N 422.547 2.258 0 40 HEAB COc1cc(CN2CCC(c3noc([C@H]4CCC(=O)N4)n3)CC2)cc(OC)c1OC 12233950 DYXVQXZBVYAVEI-OAHLLOKOSA-N 416.478 2.426 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cccc3c2O[C@@H](C)[C@@H]3C)CC1 12697242 LRZYQGFVPCWVHE-JSGCOSHPSA-N 419.503 2.323 0 40 HEAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N[C@H](c1cccs1)C(C)C 12751949 KZFZWINSMDVQQB-SFHVURJKSA-N 404.536 2.423 0 40 HEAB O=C(C1CCN(CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)CC1)N1CCCCCC1 12799206 YBWOSQBCYVQBHF-FQEVSTJZSA-N 412.534 2.222 0 40 HEAB COCCCN(C(=O)CC1CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12814404 IDIKSTUAEMKNCR-UHFFFAOYSA-N 414.506 2.117 0 40 HEAB COc1ccc([C@@H]2CCCN2C(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1 12871175 DLMRUSQWVYUTDP-SFHVURJKSA-N 413.499 2.488 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(Cn3sc4ccccc4c3=O)CC2)cc1 13063564 RPQVEJVGIVGHRG-UHFFFAOYSA-N 403.529 2.335 0 40 HEAB CCC[C@@H](C)NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 14411443 LWPOQRQNUYHDMT-LLVKDONJSA-N 424.304 2.362 0 40 HEAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 14520694 QKIZVMOYWLAZDS-NRFANRHFSA-N 420.517 2.001 0 40 HEAB CC(=O)Oc1cccc(/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)c1 16737007 YGLLOEDJSUQSNU-WQRHYEAKSA-N 421.434 2.216 0 40 HEAB CCn1cc(S(=O)(=O)N2CCC[C@]3(C2)OCCc2cnc(C(C)C)nc23)cn1 19525058 ICXUHMAGDPLPQA-LJQANCHMSA-N 405.524 2.069 0 40 HEAB COc1ccc(-c2ccc(C[C@]3(C(N)=O)CCCN(C(=O)c4nc[nH]n4)C3)cc2)cc1 19558270 DQRVXGIHGGZRNG-HSZRJFAPSA-N 419.485 2.431 0 40 HEAB CNC(=O)c1ccc(-c2ccc([C@@H]3CN(c4cc(C)nc(C)n4)CCO3)nc2)cn1 19693532 OZWNRHCEMNDVFN-FQEVSTJZSA-N 404.474 2.488 0 40 HEAB CC1CCN(Cc2cccc(NC(=O)CCn3cnc4c(cnn4C)c3=O)c2)CC1 19716225 VAYDHBUIBMGLSU-UHFFFAOYSA-N 408.506 2.391 0 40 HEAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN2CCOCC2)cc1O 22089446 DTTLBVJEZZPGJE-INIZCTEOSA-N 401.488 2.472 0 40 HEAB Cc1ccc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 22228649 VYBZKVJOQONQAG-UHFFFAOYSA-N 415.515 2.077 0 40 HEAB O=C(NCc1ccccc1Cl)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23105422 SCSCNVPOUFLRSW-UHFFFAOYSA-N 415.877 2.029 0 40 HEAB C[C@H]1Cc2cc(C(=O)NC[C@H](c3ccsc3)N(C)C)ccc2N1S(C)(=O)=O 23133194 AJAHPHLUQWPGFC-SCLBCKFNSA-N 407.561 2.491 0 40 HEAB Cc1ccc(C(=O)O[C@@H](CN2CCOCC2)CN2C(=O)c3ccccc3C2=O)cc1 28293193 QTZOKMABERTYOL-SFHVURJKSA-N 408.454 2.149 0 40 HEAB Cc1ccc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1NC(=O)c1ccccc1 29096592 BTXPAGMAJDWESD-UHFFFAOYSA-N 406.442 2.062 0 40 HEAB Cc1cccc(-c2nnc(SCC(=O)NCCc3cccs3)n2CC(N)=O)c1 32741953 ZZDDNOLNIZFFNN-UHFFFAOYSA-N 415.544 2.251 0 40 HEAB COc1ccc(OC)c([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)c1 33271412 FOYQYLUKSLVYCX-HNNXBMFYSA-N 419.445 2.418 0 40 HEAB CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@H]21 38342089 HDACQVRGBOVJII-JUSBFGHESA-N 416.518 2.383 0 40 HEAB O=C(NCCC(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1)c1ccoc1 40113292 CTFVSGHESXKBHR-UHFFFAOYSA-N 407.829 2.177 0 40 HEAB O=C(Cn1nc2nc(Nc3ccccc3)ccn2c1=O)NCCCc1ccccc1 57507422 FCQQIBRPHWYMPD-UHFFFAOYSA-N 402.458 2.384 0 40 HEAB COc1ccc(-c2noc(CCC(=O)NCCCNC(=O)c3cccc(O)c3)n2)cc1 58161441 ZQZFQUJQEKRJIZ-UHFFFAOYSA-N 424.457 2.320 0 40 HEAB CNc1nc([C@H]2CCCN(C(=O)Cc3ccc(OC)cc3)C2)nc2c1CCN(C)C2 72380197 IEPJESLRTUYHTJ-KRWDZBQOSA-N 409.534 2.464 0 40 HEAB Cc1ccc(F)c(S(=O)(=O)N2CCO[C@@H](c3n[nH]cc3-c3ccnc(N)c3)C2)c1 72391978 CLZZIYXAMAXRPW-MRXNPFEDSA-N 417.466 2.264 0 40 HEAB O=C(Cn1cccc(-c2nc(-c3cnccn3)no2)c1=O)Nc1ccc2c(c1)CCC2 90592119 XIAHQVJMELLQCT-UHFFFAOYSA-N 414.425 2.483 0 40 HEAB COc1cc(NC(=O)C2CC2)ccc1S(=O)(=O)Nc1ccccc1S(C)(=O)=O 95447983 NXRCSYSSXFZLEV-UHFFFAOYSA-N 424.500 2.248 0 40 HEAB COc1ncccc1CN1CCC2(CC1)C(=O)N(C)CCN2Cc1csc(C)n1 96230298 WDCUXYNHHPHDJS-UHFFFAOYSA-N 415.563 2.164 0 40 HEAB CCC(=O)Nc1ccc(S(=O)(=O)NC[C@H](O)c2ccc(OC)c(OC)c2)c(C)c1 211088796 AZHLSYZTCITUQP-INIZCTEOSA-N 422.503 2.373 0 40 HEAB CCOCCCNC(=S)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC 225210384 VOUMOOLQMCQUFA-UHFFFAOYSA-N 401.554 2.193 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2cc(C(=O)OC)ccc2Cl)s1 225687736 OGDUKROBOQXRFX-UHFFFAOYSA-N 404.857 2.127 0 40 HEAB COc1cc([C@@H]2NC(=O)N[C@](O)(c3ccccc3)[C@H]2C(=O)C(F)(F)F)ccc1O 226537838 YPOSNIYVMPLNED-VKJFTORMSA-N 410.348 2.348 0 40 HEAB COc1cc([C@@H]2c3cc4c(cc3C[C@@H](CO)[C@H]2C(=O)O)OCO4)cc(OC)c1OC 238744170 CPDLBXBTRBGPHZ-CJMONDIMSA-N 416.426 2.438 0 40 HEAB biogenic,in-vitro Cc1csc([C@H](Cc2cccs2)NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)n1 247940550 GDWVEXJGWMXIGS-ZFWWWQNUSA-N 413.590 2.032 0 40 HEAB CCN(CC)S(=O)(=O)N1CCO[C@H](c2cncc(-c3cccc(OC)c3)n2)C1 257300799 RVSSHEDQOVSFBG-IBGZPJMESA-N 406.508 2.112 0 40 HEAB CCC(=O)N1CCC2(CC1)Cc1nc3c(c(=O)n1C2)CN(C(=O)c1ccccc1)CC3 306127052 FMXGXBRWOPPFMQ-UHFFFAOYSA-N 420.513 2.017 0 40 HEAB CCC(CC)NC(=O)c1nnc2n1CC1(CCN(C(=O)c3ccco3)CC1)COC2 306128394 GZEBAHHTIQELPS-UHFFFAOYSA-N 415.494 2.242 0 40 HEAB COc1ncccc1-c1ccc2c(c1)[C@@H]1CN(Cc3cnn(C)c3)C[C@H]1S2(=O)=O 306138645 SDMXYPBPLYPRSV-AZUAARDMSA-N 410.499 2.246 0 40 HEAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCO 408971286 FLPSMLRTFSSZIV-UHFFFAOYSA-N 417.314 2.293 0 40 HEAB O=C(CN1C(=O)COc2cc(Br)ccc21)N1CC[C@H](C2CCOCC2)C1 535894104 YCDHQVZKNPGDFK-AWEZNQCLSA-N 423.307 2.450 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)NCc3nccnc3-c3ccsc3)cc21 575620323 SRLBZYOZPBZTMA-UHFFFAOYSA-N 402.457 2.129 0 40 HEAB Cc1nccc(N2CCC3(CC2)OC(=O)N2CCN(C(=O)Nc4ccccc4)C[C@H]23)n1 1549160904 BSQZCMNZJMEUIF-SFHVURJKSA-N 422.489 2.493 0 40 HEAB COc1ccc(CN2CC3(CCN(C(=O)c4ncc(OC)cn4)CC3)CC2=O)cc1 1565554510 TWPVEKDCFMEURZ-UHFFFAOYSA-N 410.474 2.149 0 40 HEAB CC(C)n1c(N2C[C@H]3CN(S(=O)(=O)c4nccn4C)C[C@H]3C2)nc2ccccc21 1888913402 NGBDBSSIUVDNMF-IYBDPMFKSA-N 414.535 2.108 0 40 HEAB COc1ccc(OCc2nnc(SCC(=O)N(C)Cc3ccccc3)n2N)cc1 3330033 CKZDLUURKJXEEF-UHFFFAOYSA-N 413.503 2.330 0 40 HEAB O=C(COC(=O)COc1ccccc1Cl)NC(=O)Nc1ccc2c(c1)OCCO2 3476013 IBGQQJFWMHNBSY-UHFFFAOYSA-N 420.805 2.382 0 40 HEAB CC(=O)Nc1ccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc3N2)cc1 4306519 ZDTNBLWWNBDVRG-UHFFFAOYSA-N 404.473 2.487 0 40 HEAB CCOCCCNC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1 4999169 FLBXPHVQVYVIAM-UHFFFAOYSA-N 400.566 2.352 0 40 HEAB COc1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(OC)c1 5201768 OKXTUIZOVIAIQR-ZDUSSCGKSA-N 413.430 2.402 0 40 HEAB Cc1cccc(-n2c(C)cn3c4c(=O)n(CCN5CCCCC5)c(=O)n(C)c4nc23)c1 5901045 WLSAPCCSBSFVMN-UHFFFAOYSA-N 420.517 2.241 0 40 HEAB CN1CCC(N(C)C(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1 5965812 PZJUBDLLDLIJGV-JXMROGBWSA-N 417.531 2.324 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C=C/c1ccccc1 6053720 XNFFNVFKBZBTCE-ZRDIBKRKSA-N 402.472 2.440 0 40 HEAB O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCN(c3ncccn3)CC2)CC1 7191824 QAOOJUURUPYOJD-UHFFFAOYSA-N 413.909 2.331 0 40 HEAB COC(=O)C1CCN(C(=O)COC(=O)c2cc(C)n(Cc3ccco3)c2C)CC1 7625883 ZGGHHPXNGOLAKH-UHFFFAOYSA-N 402.447 2.315 0 40 HEAB CNC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 7814037 KNIVCBUMNOEOSE-UHFFFAOYSA-N 415.515 2.394 0 40 HEAB COc1ccc(CCNC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)cc1OC 8135859 QBIMDNRPRGTFPG-CQSZACIVSA-N 418.515 2.387 0 40 HEAB CC1CCC2(CC1)NC(=O)N([C@H](C)C(=O)Nc1ccc(N3CCOCC3)cc1)C2=O 8157386 JJEFBXDRVAEMLX-JXORXQGFSA-N 414.506 2.351 0 40 HEAB Cc1nc(SCC(=O)NCC(=O)Nc2ccc(F)cc2)c(C(N)=O)c(C)c1C 8749017 QXPGIOYYSLUXLE-UHFFFAOYSA-N 404.467 2.092 0 40 HEAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)NCCc1ccccc1 9034051 QNMMIFOXYUEYML-AOMKIAJQSA-N 424.453 2.223 0 40 HEAB biogenic COc1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 9823975 PESMACWVYCHFJP-UHFFFAOYSA-N 415.457 2.182 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@H](c2ccccc2[N+](=O)[O-])n2nnnc2N1 10232049 SRQCXPAOHWJXTJ-INIZCTEOSA-N 424.348 2.045 0 40 HEAB CC(C)(C)NC(=O)NC(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 11547785 ZGPNOINTSHYONY-UHFFFAOYSA-N 402.426 2.281 0 40 HEAB COc1ccc(N2C(=O)CCC2=O)cc1S(=O)(=O)Nc1cccc(C(C)=O)c1 12201301 WXSYVTLHEOCZHS-UHFFFAOYSA-N 402.428 2.352 0 40 HEAB COc1ccccc1O[C@H](C)C(=O)N1CCc2nc(-c3cnccn3)nc(O)c2C1 12219746 AIKBEDNLJZUEBD-CYBMUJFWSA-N 407.430 2.000 0 40 HEAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N[C@@H](c1cccs1)C(C)C 12751944 KZFZWINSMDVQQB-GOSISDBHSA-N 404.536 2.423 0 40 HEAB CCN(CC(=O)Nc1cccc(OC)c1)C(=O)CN1C(=O)[C@@H](C)Oc2ccccc21 12782365 YSIRNGZXBDNFLV-OAHLLOKOSA-N 411.458 2.296 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3sccc3c2=O)cc1 12814922 VHIFKUPXWBTEGW-UHFFFAOYSA-N 420.516 2.127 0 40 HEAB CCOCCCNc1nnc(SCC(=O)NC[C@H]2COc3ccccc3O2)s1 12980707 GTYPXESQLGGHBQ-ZDUSSCGKSA-N 424.548 2.425 0 40 HEAB CCN(CC(=O)Nc1cccc(OC)c1)S(=O)(=O)c1ccc(C(=O)OC)cc1 13000225 URCZSAKSNVZJSH-UHFFFAOYSA-N 406.460 2.131 0 40 HEAB COc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1C(=O)N1CCC(C)CC1 14398334 XGKOWKYOQAZCPK-UHFFFAOYSA-N 420.535 2.132 0 40 HEAB CSCC[C@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]12 16022254 KZZWSFLSIRDUQY-ZOZBEKFXSA-N 405.495 2.098 0 40 HEAB COc1ccc(S(N)(=O)=O)cc1C(=O)NCCOc1ccc2ccccc2c1 16142271 RMIVWRPOXPSBPQ-UHFFFAOYSA-N 400.456 2.305 0 40 HEAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCOCCO)ccc1O 16737381 MMVPPYACYLOPKB-LJQANCHMSA-N 411.410 2.061 0 40 HEAB C[C@H](Cc1ccc(N(C)C)cc1)NC(=O)C1CN(S(=O)(=O)c2ccc(F)cc2)C1 19747423 GSVYKTVYEUUXQM-OAHLLOKOSA-N 419.522 2.260 0 40 HEAB CCn1cc(CN2CCO[C@H](c3cc(C(=O)NCCOC)c4ccccc4n3)C2)cn1 19762905 RRCSSIWEYMHRFD-QFIPXVFZSA-N 423.517 2.401 0 40 HEAB O=C(NCCc1nc2ccccc2[nH]1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 22313846 VJOFNICIIZDMEP-AWEZNQCLSA-N 406.442 2.046 0 40 HEAB COc1ccc(S(=O)(=O)N(CC(N)=O)c2cccc(C(F)(F)F)c2)cc1OC 22375550 SUNAVWCWNWZINT-UHFFFAOYSA-N 418.393 2.403 0 40 HEAB Cc1cccc(C)c1NC(=O)CN1CCN(CN2C(=O)C(=O)c3ccccc32)CC1 22933428 ABKNEITWCYGCQQ-UHFFFAOYSA-N 406.486 2.047 0 40 HEAB O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 23077481 LISMCMNOZWQFAS-UHFFFAOYSA-N 424.423 2.219 0 40 HEAB O=C(Nc1nc2c(s1)CCCC2)c1c2c(nn1[C@@H]1CCS(=O)(=O)C1)CCC2 23137052 NWGVBBMWKOIZIY-LLVKDONJSA-N 406.533 2.319 0 40 HEAB Cc1noc(C)c1COC(=O)[C@@H](CC(C)C)NC1=NS(=O)(=O)c2ccccc21 23882816 VBEVCROSVBLVNB-MRXNPFEDSA-N 405.476 2.488 0 40 HEAB Cc1ccc(C)c(Oc2ccc(CNC(=O)CCc3c(C)[nH]c(=O)[nH]c3=O)cn2)c1 32930774 ARVBNKQEHQYLOP-UHFFFAOYSA-N 408.458 2.425 0 40 HEAB C[C@@H]1Oc2ccccc2N(CC(=O)N2CCC[C@@H]2c2nnc3n2CCCCC3)C1=O 46352914 LXDRRTBMOKMUSX-DOTOQJQBSA-N 409.490 2.482 0 40 HEAB Cc1nc(COc2cccc(C(=O)N3CCC[C@@H](CNS(C)(=O)=O)C3)c2)cs1 58106484 UQQLVVONOOJKLE-HNNXBMFYSA-N 423.560 2.432 0 40 HEAB C[C@H](NC(=O)N1CCN(c2cccc(Cl)c2)CC1)C(=O)NCc1ccccn1 61721070 GQKVQBYGKBLJKB-HNNXBMFYSA-N 401.898 2.272 0 40 HEAB CN(C1CCN(C(=O)/C=C/c2ccccc2OC(F)(F)F)CC1)S(C)(=O)=O 65612197 JQXPWUGFAXWBBM-BQYQJAHWSA-N 406.426 2.481 0 40 HEAB CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)N1CCN(C)CC1 69131511 WDVPPSPIJXSLGC-HNNXBMFYSA-N 414.369 2.075 0 40 HEAB Cn1cnc(S(=O)(=O)N2CC[C@@H](c3cc(CCOc4ccc(F)cc4)[nH]n3)C2)c1 72371762 WFDRUHXDIQKVQY-CQSZACIVSA-N 419.482 2.082 0 40 HEAB CCS(=O)(=O)Nc1cc(OC)ccc1S(=O)(=O)N(C1CC1)[C@@H](C)C1CC1 95445226 QOBWYTAAOXKNJX-LBPRGKRZSA-N 402.538 2.408 0 40 HEAB O=C(C1CC1)N1CCc2ccc(NS(=O)(=O)c3ccc4oc(=O)[nH]c4c3)cc2C1 96025706 XHVAWYKSAFJPDP-UHFFFAOYSA-N 413.455 2.217 0 40 HEAB CC(C)[C@@H](Sc1nnc(N2CCC[C@@H](C)C2)n1Cc1ccco1)C(=O)NC(N)=O 103948436 ZTURAHWLQZPLFQ-UKRRQHHQSA-N 420.539 2.467 0 40 HEAB Cc1noc(C)c1CNC[C@]1(COc2ccc(C(F)(F)F)cn2)C[C@H](O)[C@H](O)C1 107430410 KALWLONBQHGPJV-ALXJQNPVSA-N 415.412 2.376 0 40 HEAB biogenic,in-vitro COc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2[nH]c(N3CCCC[C@@H]3C)nc(=O)c21 139102542 VHSPQNJRNIOPLK-QWHCGFSZSA-N 411.462 2.222 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1 224943731 BGCLBSPUUIFBIW-UHFFFAOYSA-N 406.460 2.277 0 40 HEAB O=C(c1ccc2oc(=O)[nH]c2c1)N1CCC(c2n[nH]cc2C(=O)N2CCCC2)CC1 257323962 WMPIJPAHOHIURC-UHFFFAOYSA-N 409.446 2.100 0 40 HEAB O=C(CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)N1CCc2[nH]c3ccccc3c2C1 263585642 KYJQSBPGHQUQST-DLBZAZTESA-N 402.498 2.334 0 40 HEAB biogenic O=C(NC[C@@H](OCCO)c1ccsc1)C(=O)Nc1ccc(OC(F)(F)F)cc1 575622225 XYYVZXNVYRGAAP-CQSZACIVSA-N 418.393 2.452 0 40 HEAB CN(C(=O)c1cc[nH]n1)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O 585262173 GWOGPAUNCOFLKD-PNQZADEYSA-N 413.518 2.479 0 40 HEAB COc1ccc(CC(=O)N2C[C@H]3CN(c4nc(C)nc5c4CCC5)C[C@@H]3C2)cc1OC 1888900843 PFRXIUKLKQAABQ-ROUUACIJSA-N 422.529 2.428 0 40 HEAB Cc1nc2ccccn2c1CN1CCO[C@@]2(CO[C@H](C(=O)NC3CCCCC3)C2)C1 2056225735 ABSIBCOCIPLNSU-NZQKXSOJSA-N 412.534 2.452 0 40 HEAB CCc1cccc(OCCOC(=O)CNS(=O)(=O)c2ccc(NC(C)=O)cc2)c1 3433367 QPNPPUGHJZVBPR-UHFFFAOYSA-N 420.487 2.108 0 40 HEAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O[C@@H]1CCOC1=O 3573370 JTNYJEMBMLEVGM-GOSISDBHSA-N 409.394 2.354 0 40 HEAB Nc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccccc1 4271817 GJZWZGAZKJGILD-UHFFFAOYSA-N 421.526 2.256 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1cccc(C(C)=O)c1 6237495 SHHHFCHJFUOFQK-UHFFFAOYSA-N 406.460 2.166 0 40 HEAB CCOC(=O)Cn1c(=O)c2c3c(sc2n(CCN2CCCC2)c1=O)C[C@H](C)CC3 6759645 SCIVYYZPGYTHOB-CQSZACIVSA-N 419.547 2.008 0 40 HEAB CN(CC(=O)NC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccc2c(c1)OCCO2 6882290 PGGSRQOKXGRBTB-UHFFFAOYSA-N 413.430 2.009 0 40 HEAB CCCCn1c(=O)[nH]c(=O)c2c(C(=O)OC)cc(-c3ccc(OC)c(OC)c3)nc21 6941492 RCYRZUWPKJRGEQ-UHFFFAOYSA-N 413.430 2.356 0 40 HEAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnnn1-c1ccc(O)cc1 7293807 IOGLCPRTNLJSCF-LBPRGKRZSA-N 410.459 2.224 0 40 HEAB CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 8197602 BDCIXXPMTNLRFU-UHFFFAOYSA-N 404.488 2.287 0 40 HEAB CCCn1c(N)c(-c2csc(CC(=O)Nc3cccc(C)c3)n2)c(=O)n(C)c1=O 8296998 RKDGUNCCNNQRQU-UHFFFAOYSA-N 413.503 2.152 0 40 HEAB CC(C)c1ccc(CN(C(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)C2CC2)cc1 10258295 LABZQJPMQGMHFE-UHFFFAOYSA-N 423.517 2.138 0 40 HEAB Cc1nonc1CC(=O)NCc1ccc(-c2nc(C3CC3)ncc2C(=O)N(C)C)cc1 12231214 RHYIVTSSSJDMCA-UHFFFAOYSA-N 420.473 2.273 0 40 HEAB CCCn1c(N2CCN(S(=O)(=O)CC)CC2)nc2sc3c(c2c1=O)CCCC3 12390949 HIZJGFOIIUJQMM-UHFFFAOYSA-N 424.592 2.219 0 40 HEAB CCN(CC)c1ccc(C(=O)O[C@H](C)C(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)cc1 12553931 JETGFDWDESOKFR-CRAIPNDOSA-N 410.536 2.114 0 40 HEAB NC(=O)[C@@H]1CN(CC(=O)Nc2ccccc2C(=O)NC2CCCC2)c2ccccc2O1 12596516 BIHZTZAURWCXPL-FQEVSTJZSA-N 422.485 2.050 0 40 HEAB Cn1c(CNC(=O)c2ccccc2SC[C@@]2(C)NC(=O)NC2=O)nc2ccccc21 12628412 PCXIAVFKYWGWIT-OAQYLSRUSA-N 423.498 2.194 0 40 HEAB CCOc1ccc(NC(=O)CN(C)C(=O)c2cccc(-n3cnnn3)c2)cc1OCC 14231263 FQNDMRXGCQCKCG-UHFFFAOYSA-N 424.461 2.170 0 40 HEAB C[C@H]1C[C@@H]1C(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccncc1)C2 19463369 PQELZNRWMQQDON-UCLAIMLFSA-N 421.501 2.073 0 40 HEAB COc1ccc(CN2CCC(O)(Cn3nc(-c4cccs4)oc3=O)CC2)cc1O 19559701 XHRQYSZZFJLETK-UHFFFAOYSA-N 417.487 2.306 0 40 HEAB Cn1c(=O)n(C)c2cc(NC(=O)CN3CCC(Oc4ccc(F)cc4)CC3)ccc21 19659149 MFUOHRHFMHMINY-UHFFFAOYSA-N 412.465 2.498 0 40 HEAB COc1ccc(CC(=O)N2CC[C@@H](c3ncccc3C(=O)N3CCOCC3)C2)cc1C 19707930 LFWBHIOSKXIVGM-LJQANCHMSA-N 423.513 2.430 0 40 HEAB C[C@H](CN1CCCCC1)NC(=O)Cn1cccc(C(=O)Nc2ccc(F)cc2)c1=O 19750738 BXOOCKGJIPPUHC-MRXNPFEDSA-N 414.481 2.230 0 40 HEAB CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCN(C(C)=O)CC2)cc1 22627471 KNRNCEJFTKOHBO-QGZVFWFLSA-N 415.519 2.457 0 40 HEAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(N2CCOCC2)nc1 22994862 IFJAXNJGEOMAFL-FQEVSTJZSA-N 407.474 2.085 0 40 HEAB COc1ccccc1N1CCN(S(=O)(=O)c2cc(NC(C)=O)ccc2C)CC1 23260670 MWJYIWGOFPVPOV-UHFFFAOYSA-N 403.504 2.473 0 40 HEAB CC(=O)c1cc2c(cc1NC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1)OCO2 23653327 LOEZEPYYZKVLMT-UHFFFAOYSA-N 408.407 2.016 0 40 HEAB Cn1ncc2c(N3CCN(CCOc4ccc(Br)cc4)CC3)ncnc21 25072400 DJNVCCNCKZQDBV-UHFFFAOYSA-N 417.311 2.327 0 40 HEAB C[C@@H](Nc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)C(=O)N1CCNC1=O 28385296 QPRZYKPSIVXKSI-GFCCVEGCSA-N 422.894 2.493 0 40 HEAB O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 31614297 MXDZDXSCJXXYAL-DLBZAZTESA-N 416.499 2.044 0 40 HEAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(C[C@H]2CCCO2)CC1)c1ccccc1 32987917 WVHCVSZRPIYTQO-PKTZIBPZSA-N 421.541 2.351 0 40 HEAB O=C(NC1CC1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 35262642 SWGKCGGOLAMSKZ-HXUWFJFHSA-N 417.506 2.152 0 40 HEAB CCOc1ccc([C@H](C)NC(=O)CCn2cnc3c(cnn3C)c2=O)cc1OCC 36758940 BMVPPBAOZIGSIP-AWEZNQCLSA-N 413.478 2.195 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H]3COCCO3)cc2)c1 40156059 KACKWQDTCXAJPT-GOSISDBHSA-N 404.488 2.249 0 40 HEAB CCc1nn2c(ncc3c(=O)n(N4CCN(C)CC4)ccc32)c1-c1ccc(F)cc1 40396774 QNXCHWWOQOFYLM-UHFFFAOYSA-N 406.465 2.296 0 40 HEAB CCOC(=O)C1=C(CN2CCSCC2)NC(=O)N[C@@H]1c1ccccc1OCC 57415834 OMPLIDXSDAGZMF-GOSISDBHSA-N 405.520 2.305 0 40 HEAB COc1ccc(CNC(=O)CNC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 64769760 ISZBWZJUZFHYHO-UHFFFAOYSA-N 416.909 2.497 0 40 HEAB COCc1cc(=O)c(O)c([C@@H](CC(=O)OC)c2cc(OC)c(OC)cc2OC)o1 96115134 YNXUXOFJRJSYBD-ZDUSSCGKSA-N 408.403 2.213 0 40 HEAB biogenic C[C@H](C(=O)NC1CCN(C)CC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220441671 RQVWQOOVXIDTIZ-LLVKDONJSA-N 408.351 2.358 0 40 HEAB CC(C)[C@H](C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)N1Cc2ccccc2C1=O 225420150 QFOWWUFQNOPXDD-AQOAWAETSA-N 405.498 2.475 0 40 HEAB O=C(c1ccccc1)N1CCC(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)CC1 225778273 JMSNTOLJIIADJJ-UHFFFAOYSA-N 416.481 2.132 0 40 HEAB CCOc1ccc(Cc2cccc([C@H]3CN(C(=O)CCn4cnnn4)CCO3)n2)cc1 257275703 NQNDGSIPLHNGED-OAQYLSRUSA-N 422.489 2.048 0 40 HEAB CC1(C)[C@H]2C[C@H]3Oc4ccc(C(=O)NCCc5ccccn5)c(O)c4[C@H](O)[C@@]3(O)[C@@H]1C2 257285592 PHXBQLQUDQTXLO-VYQNVILESA-N 424.497 2.351 0 40 HEAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)C(=O)NCc1cccnc1 408710204 RWSNPFYSUFCTKZ-UHFFFAOYSA-N 418.453 2.275 0 40 HEAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(C)CC2)cc1 409005849 XCWCZRISACUXRS-UHFFFAOYSA-N 415.559 2.002 0 40 HEAB Cc1c(C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)nnn1Cc1ccncc1 505783944 OICPRYWTFQGYJU-UHFFFAOYSA-N 401.434 2.271 0 40 HEAB COC(=O)c1ccc(NC(=O)C(=O)NC[C@@H](c2ccco2)n2nc(C)cc2C)cc1 575613488 IDUMEXASFBUJCP-KRWDZBQOSA-N 410.430 2.224 0 40 HEAB Cc1cnc(C(=O)Nc2ccccc2-c2nnn(CC(=O)NC3CCCCC3)n2)cn1 797093 HZHIGVUUZSUHOI-UHFFFAOYSA-N 420.477 2.140 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cccc(Cl)c4)[C@H]3C2=O)cc1 4483257 JDIVWEUQJGVXAT-IAGOWNOFSA-N 413.821 2.281 0 40 HEAB COc1ccc(O)c(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1 4891289 PJGPJZKXXHATJY-CQSZACIVSA-N 400.431 2.421 0 40 HEAB Cc1ccc(Nc2nc(N)nc(CN3C(=O)N[C@](C)(c4ccccc4)C3=O)n2)cc1 5298147 YZVOYZQJGOPIPY-OAQYLSRUSA-N 403.446 2.473 0 40 HEAB Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 5537261 ASWIWLQCCSFOCT-UHFFFAOYSA-N 415.427 2.093 0 40 HEAB CC1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)CC1 5824530 PWAVLMKQPWBJCF-UHFFFAOYSA-N 415.925 2.367 0 40 HEAB C[C@@H](OC(=O)CNC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCO2 6099755 JAAWKXCQIZGJMY-LLVKDONJSA-N 404.806 2.369 0 40 HEAB CCOc1ccc(CCNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1OCC 6217989 UEENNOPBWIZBRZ-UHFFFAOYSA-N 417.506 2.397 0 40 HEAB COc1ccc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1 7304362 ZVYNBGVIRSWNDH-AWEZNQCLSA-N 422.478 2.346 0 40 HEAB Cc1cc(NC(=O)C(=O)c2c[nH]c3ccccc23)n(-c2nc3c(c(=O)[nH]2)CCC3)n1 7423062 CJSLYVFBACAGFJ-UHFFFAOYSA-N 402.414 2.055 0 40 HEAB CCCCNS(=O)(=O)c1ccc(OCC(=O)NCCCOCC)c(Cl)c1 7604522 WBKXOZROJYHVON-UHFFFAOYSA-N 406.932 2.340 0 40 HEAB C[C@H](OC(=O)CCCN1C(=O)CNC1=O)C(=O)Nc1cc(Cl)cc(Cl)c1 8719308 AOJAKCBMLIPFCG-VIFPVBQESA-N 402.234 2.196 0 40 HEAB COc1ccccc1-c1noc(COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1 8770355 IEAIGGNIGKNWDU-UHFFFAOYSA-N 423.834 2.403 0 40 HEAB O=C(CSc1nnc(NC2CC2)s1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9832128 QZDJHPNHELPMSX-CQSZACIVSA-N 424.573 2.425 0 40 HEAB Cn1ccnc1[C@]1(O)COC2(CCN(C(=O)c3cc(-c4ccccc4)no3)CC2)C1 12116253 GHKXKFNFKKKZFQ-JOCHJYFZSA-N 408.458 2.358 0 40 HEAB CC(=O)Nc1cccc(S(=O)(=O)N2CCC[C@@H](c3nn(C)c4ncccc34)C2)c1 12219593 BTHRYPDTYDPTEZ-OAHLLOKOSA-N 413.503 2.495 0 40 HEAB Nn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc(Cc2ccccc2)c1=O 12348394 BPHGUXJELMTBMZ-UHFFFAOYSA-N 401.879 2.327 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)CC1 12413552 MZDCJAPBIUAZNA-QZTJIDSGSA-N 413.474 2.281 0 40 HEAB CC[C@@H]1CCCCN1C(=O)Cn1c(=O)c2cccnc2n(-c2ccccc2OC)c1=O 12419149 ZNZKTLDEQUMKAW-MRXNPFEDSA-N 422.485 2.347 0 40 HEAB CCc1ccc(C(=O)NOCc2ccccc2)cc1S(=O)(=O)N1CCOCC1 12552146 AIYFTYMQOJOVLV-UHFFFAOYSA-N 404.488 2.132 0 40 HEAB NS(=O)(=O)c1ccc(CNC(=O)c2cnn(Cc3ccccc3Cl)c2)cc1 12607682 BKZRDSBXZGQZAT-UHFFFAOYSA-N 404.879 2.162 0 40 HEAB CCOC(=O)C1=C(C)N([C@H]2CCS(=O)(=O)C2)C(=O)N[C@@H]1c1c(F)cccc1F 12818226 DZVTZSZEKZKHBG-ZBEGNZNMSA-N 414.430 2.055 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1 12877840 YCYAOGMYSQCUQU-UHFFFAOYSA-N 413.543 2.429 0 40 HEAB O=C(c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 13001892 NBSLZIZLZQSCGK-UHFFFAOYSA-N 420.462 2.134 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@H]2CCCc3ccccc32)CC1 13019723 WYAATWQXBFZNEB-SFHVURJKSA-N 403.504 2.244 0 40 HEAB COC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1 14009809 BTUGNTLWHNDKOW-WOJGMQOQSA-N 423.425 2.078 0 40 HEAB Cc1cc(C)n(-c2ccc(C(=O)N3CCN(c4ncnc5c4cnn5C)CC3)cc2)n1 14853459 STAZDBJRAQUMOQ-UHFFFAOYSA-N 416.489 2.128 0 40 HEAB COc1ccccc1OCCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 15381300 OKVZWWXSBAHHIU-UHFFFAOYSA-N 404.488 2.289 0 40 HEAB O=C(c1ccc2[nH]cnc2c1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 15933255 YRKXRXIMRBUCOP-UHFFFAOYSA-N 404.879 2.363 0 40 HEAB O=C(NCCCN1CCCC1=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 16643780 YZJAMTPEPPWQJT-UHFFFAOYSA-N 419.478 2.369 0 40 HEAB CNC(=O)[C@]1(Cc2ccccc2-c2ccc(F)cc2)CN(C(=O)COC)CCO1 19591829 IRVJYPOYIILMLA-QFIPXVFZSA-N 400.450 2.025 0 40 HEAB CN(CCOc1ccc(F)cc1)C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 19659941 YWTPNARWFMTEIT-HNNXBMFYSA-N 414.433 2.487 0 40 HEAB CN(CC(=O)Nc1ccccc1F)Cc1nc([C@@H]2CCCNC2)cc(N(C)C)n1 19709984 SRXZBXPCDWSLNN-OAHLLOKOSA-N 400.502 2.219 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)N(C)CCC2 19714633 JLMBELQUAFXLKO-KRWDZBQOSA-N 418.519 2.466 0 40 HEAB Cc1ccccc1-n1nc(C)c(-c2cncn2CCN[C@@H]2CCS(=O)(=O)C2)c1C 19719675 KQKNUZDLLGALKM-GOSISDBHSA-N 413.547 2.438 0 40 HEAB COc1cc(C(=O)NC(=S)Nc2ccc(CC(=O)O)cc2)cc(OC)c1OC 20153480 MXGVXHSJAWTPLE-UHFFFAOYSA-N 404.444 2.466 0 40 HEAB CC(=O)NCCNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C(C)(C)C)C3 21882639 LBZZEBBZEWOBIR-CYBMUJFWSA-N 418.563 2.321 0 40 HEAB O=C(CNC(=O)c1cccc(Br)c1)NCCN1CCc2ccccc2C1 31338723 WOKMVUUHNMNTJH-UHFFFAOYSA-N 416.319 2.353 0 40 HEAB CC(=O)c1cccc(NC(=O)c2ccc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c1 32102662 CXGOEKPETRWKSN-GOSISDBHSA-N 415.471 2.450 0 40 HEAB O=C(Cc1noc(C(=O)N2CCN(c3ccc(F)cc3)CC2)n1)NCc1ccccc1 36366223 XYPFIRMHZIPMCQ-UHFFFAOYSA-N 423.448 2.030 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)Cc3ccccc3)CC2)cc1 36394596 NTPRIJTWFYMUCI-UHFFFAOYSA-N 403.504 2.254 0 40 HEAB Cn1ccc(C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)cc1=O 40059879 SWTGGHAEHYOSLU-UHFFFAOYSA-N 400.438 2.464 0 40 HEAB COC(=O)c1cc(NC(=O)[C@H](Cc2cccc(OC)c2)NC(C)=O)c(F)cc1F 40157268 QCOWFABGIZZGDI-SFHVURJKSA-N 406.385 2.446 0 40 HEAB C[C@@H](C(=O)NC[C@@H]1CCCO1)S(=O)(=O)Cc1csc(Cc2ccccc2)n1 46178626 HZJXAAOJFYPXLJ-YOEHRIQHSA-N 408.545 2.332 0 40 HEAB Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCC[C@H](C(=O)Nc2nncs2)C1 47479075 SLMRGLDHIMCGDU-HNNXBMFYSA-N 404.540 2.427 0 40 HEAB COc1ccc(-c2cc3nn(CC(=O)N4CCc5ccccc54)c(=O)n3c(C)n2)cc1 49407238 DFAIRRLXIZOIQO-UHFFFAOYSA-N 415.453 2.464 0 40 HEAB COc1ccccc1CN(C)C(=O)COC(=O)[C@H](C)N1C(=O)c2ccc(C)cc2C1=O 57661542 YLVOJZFSRMWWMO-HNNXBMFYSA-N 424.453 2.190 0 40 HEAB O=C(CN1C(=O)C2(CCCC2)N=C1O)N1CCC(O)(c2ccc(Cl)cc2)CC1 71287554 SRDMUZAKJPSCAJ-UHFFFAOYSA-N 405.882 2.219 0 40 HEAB CC[C@@H](CO)N1CCN(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)CC1 72313573 XZTNRYLWPQJVBR-KRWDZBQOSA-N 404.511 2.133 0 40 HEAB Cc1nn(C)cc1C(=O)N[C@H]1CCc2ccc(S(=O)(=O)NC3CCCC3)cc21 72345782 VYILVXPPTPKLAM-IBGZPJMESA-N 402.520 2.367 0 40 HEAB COc1ccc(CN2CCc3c(O)nc(N4C[C@@H](C)O[C@H](C)C4)nc3C2)cc1OC 72347247 HNWYZLRSMBNKMP-HUUCEWRRSA-N 414.506 2.371 0 40 HEAB CN(CCO)C(=O)c1cc([C@H]2CCN(C(=O)c3cccnc3)C2)nc2ccccc12 72356072 UXFGSERDDUHSNA-KRWDZBQOSA-N 404.470 2.324 0 40 HEAB CC(C)(C)[C@H]1CCc2noc(C3CCN(C(=O)Cn4ccc(=O)[nH]c4=O)CC3)c2C1 72392407 BMZUNHKCKGETGK-HNNXBMFYSA-N 414.506 2.082 0 40 HEAB COc1ccc(-c2ccc(=O)n(CN3CCN(c4ccccn4)CC3)n2)cc1OC 72404881 OLKAFDGKJHOFNR-UHFFFAOYSA-N 407.474 2.102 0 40 HEAB Cc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(N)=O)cc1Cl 89643349 DKHOJAZTYHMTKW-KRWDZBQOSA-N 402.882 2.373 0 40 HEAB COCCn1cnc2ccc(NC(=O)c3cn(C)c(=O)c4ccccc34)cc2c1=O 95478521 NQVJYEOQYNVUCX-UHFFFAOYSA-N 404.426 2.147 0 40 HEAB O=C(N[C@H]1CCCc2ccccc21)[C@H]1CCCN(c2cc(-n3cncn3)ncn2)C1 96124006 XYGGTHXNTZREJT-HKUYNNGSSA-N 403.490 2.468 0 40 HEAB CCN1CC[C@@]2(CN(CCOC)CC23CCN(C(=O)c2ccccc2F)CC3)C1=O 96262801 AEDDBBIWEJGIFC-HSZRJFAPSA-N 417.525 2.249 0 40 HEAB CC(C)CC(=O)N1C[C@H]2C[C@H]3[C@](C1)(CN(Cc1ccc(Cl)cc1)S3(=O)=O)O2 96263998 NLRRYGFOTXFTRL-AOIWGVFYSA-N 412.939 2.270 0 40 HEAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccccc4Cl)[C@H]3C2=O)cc1 101165924 PBRPZRCEQYDGFR-DLBZAZTESA-N 413.821 2.281 0 40 HEAB Cc1cc(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)nc(N2CCOCC2)n1 211103124 GCTIYBRJRQUZON-UHFFFAOYSA-N 416.425 2.119 0 40 HEAB COC(=O)c1cn(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c2ccccc12 222628136 YTDDHRDHBOFGSU-UHFFFAOYSA-N 412.423 2.303 0 40 HEAB Cc1ccccc1OC[C@@H](C)NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O 224950761 IEBMQBWBAUCVJJ-MRXNPFEDSA-N 408.495 2.479 0 40 HEAB COc1ccc2c(c1)CCC[C@]2(O)CNS(=O)(=O)c1ccc(-n2cccn2)cc1 225713069 KYTNNBZDQLOVQO-NRFANRHFSA-N 413.499 2.383 0 40 HEAB CCn1cc(Cl)c(C(=O)N2CCC(n3c(=O)[nH]c4ccc(F)cc4c3=O)CC2)n1 225762879 RFAKXJKDWYPUHO-UHFFFAOYSA-N 419.844 2.176 0 40 HEAB Cc1cncc(C(=O)N2C[C@H]3Cc4nnc(C(=O)Nc5ccccc5)n4C[C@H]3C2)c1 306126636 FAQTXXFCWXOPKV-IAGOWNOFSA-N 402.458 2.178 0 40 HEAB COC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 408594751 QQIKUTQKEHFVOP-CVEARBPZSA-N 406.504 2.256 0 40 HEAB CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(OC)cc2C(F)(F)F)CC1 533882032 TVZMNIKULUHTJP-UHFFFAOYSA-N 423.457 2.327 0 40 HEAB Cc1nc(N2CCN(C(=O)[C@H]3CCS(=O)(=O)c4ccccc43)CC2)sc1C 551610937 YYKYEEGKOXRMLW-INIZCTEOSA-N 405.545 2.370 0 40 HEAB CN1c2cc(F)c(NC(=O)c3cc(=O)c4ccccc4o3)cc2N(C)S1(=O)=O 575613792 VRTULTFLRODWKM-UHFFFAOYSA-N 403.391 2.315 0 40 HEAB Cc1cc2c(cc1S(=O)(=O)NC(=O)c1cccc3ncccc13)O[C@@H](C)C(=O)N2 585274106 VYIVDGXINBQMCE-LBPRGKRZSA-N 411.439 2.381 0 40 HEAB CC(=O)N1CCC(N2CCOC[C@]3(CN(c4ccc(Cl)cc4)C(=O)O3)C2)CC1 1615154343 FUSIDYNIBCBZJJ-HXUWFJFHSA-N 407.898 2.379 0 40 HEAB COc1ccnc(N2C[C@H]3CN(C(=O)C4(c5ccccc5)CCOCC4)C[C@@H]3C2)n1 1888870150 JDMAIIWNHZEGHE-QZTJIDSGSA-N 408.502 2.128 0 40 HEAB O=C1C[C@H](n2nnn(-c3ccc(OC(F)(F)Cl)cc3)c2=S)[C@H]2CO[C@@H]1O2 1076559 KMALVPFANQZSFI-MVWJERBFSA-N 404.782 2.222 0 40 HEAB CC(C)n1nc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c2ccccc2c1=O 3279427 NXWRZNHFMPQVBU-UHFFFAOYSA-N 420.425 2.120 0 40 HEAB NS(=O)(=O)c1cc(C(=O)OCC(=O)NCCC2=CCCCC2)ccc1Cl 3498059 AFAFEGWNHNEWOA-UHFFFAOYSA-N 400.884 2.151 0 40 HEAB CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1cccc(S(N)(=O)=O)c1 6602804 VGSJTFJTDAPVCK-MRXNPFEDSA-N 411.430 2.005 0 40 HEAB CN(CCOc1ccccc1)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 6639588 MGVNGBJGWWAXIY-UHFFFAOYSA-N 417.531 2.420 0 40 HEAB COc1ccc([C@@H](CNC(=O)Cc2n[nH]c(=O)c3ccccc23)N2CCCC2)cc1 8231036 IJAJVQPHWPSIBU-OAQYLSRUSA-N 406.486 2.428 0 40 HEAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1nc2ccccc2c(=O)[nH]1 8982285 OCEAJXWHXXWRLL-IBGZPJMESA-N 418.453 2.238 0 40 HEAB CCc1ccc(NC(=O)Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)cc1 9001320 UQRFPKLIISTUKN-UHFFFAOYSA-N 415.453 2.203 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)NCCn1nc(-c2ccc(F)cc2)ccc1=O 9661038 RZPBBPRVUXSYTQ-UHFFFAOYSA-N 417.462 2.345 0 40 HEAB COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@H](c2cccc(OC)c2)n2nnnc2N1 10232278 MWMRHUYZNUMQMC-SFHVURJKSA-N 421.413 2.015 0 40 HEAB COc1cc2cc(N)c(C3CCN(C(=O)Cn4nc(C)nc4C)CC3)nc2cc1OC 12087983 FJBYXAVFVSYICX-UHFFFAOYSA-N 424.505 2.449 0 40 HEAB Cc1nc2cc([C@@H]3CCCN3C(=O)Cn3ncc4ccccc4c3=O)nn2c(O)c1C 12154027 OOHATUANHWDEHS-SFHVURJKSA-N 418.457 2.125 0 40 HEAB O=C(CN1C(=O)NC2(CCCC2)C1=O)NCCc1ccc(Br)s1 12728143 ANGUNGKHZZLHOY-UHFFFAOYSA-N 400.298 2.034 0 40 HEAB Nc1nccnc1C(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O 12743058 JXXWQNFGXWQWSY-UHFFFAOYSA-N 419.850 2.471 0 40 HEAB C[C@@H](C(=O)NCc1ccccc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 12866379 QUHCSBQPGIIZJH-KRWDZBQOSA-N 419.522 2.227 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cc(C)n(C3CC3)c2C)CC1 14126034 KVNQTCXXLMTNJW-UHFFFAOYSA-N 406.508 2.191 0 40 HEAB COc1ccc2c(c1)c(CN1CCN(CCOc3ccccc3)CC1)cn2CC(N)=O 19563253 OSLSZVMHRRBDDR-UHFFFAOYSA-N 422.529 2.332 0 40 HEAB COCC(=O)N1CCC[C@H](c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)C1 19751937 OUWCKITXSDJWKG-INIZCTEOSA-N 400.454 2.207 0 40 HEAB CCCOc1ccc(N(CC(=O)NCCN(C)c2ccccc2)S(C)(=O)=O)cc1 22401519 DSACPZSSXQFVPU-UHFFFAOYSA-N 419.547 2.494 0 40 HEAB CC(=O)c1cccc(OC[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 22449886 OVVISLBXMALKAZ-HXUWFJFHSA-N 412.486 2.175 0 40 HEAB COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(C)c(C)c2)N2CCN(C)CC2)cc1 22795469 XCSUSPVQMGGGOU-JOCHJYFZSA-N 424.545 2.355 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)N1CCC(NS(=O)(=O)c2cccs2)CC1 31038019 ZFTROLWUELVRKK-UHFFFAOYSA-N 423.516 2.129 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@H]13)CC2 31239230 CTUFWVLFGOUNGG-QSFXBCCZSA-N 419.547 2.314 0 40 HEAB biogenic COc1ccc(-c2csc3c2c(=O)n(-c2ccccc2)c(=O)n3CC(N)=O)cc1 32071933 LJATWYSXVHXRMX-UHFFFAOYSA-N 407.451 2.375 0 40 HEAB O=C(NCCc1ccccn1)C1CCN(C(=O)CCc2nc3ccccc3[nH]2)CC1 32931384 DNHQMCNXHLEDQQ-UHFFFAOYSA-N 405.502 2.488 0 40 HEAB C[C@H]1NC(C(=O)Nc2cccc(NC(=O)NC3CC3)c2)=NN(c2ccccc2)C1=O 32939786 GCEIPFZNYPSYPT-CYBMUJFWSA-N 406.446 2.247 0 40 HEAB Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)no1 35361582 ZSFOLOLJLZPXDX-UHFFFAOYSA-N 420.535 2.226 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc4ccccc4c(=O)[nH]3)CC2)cc1 35447199 KZUXLSLGZDZPHG-INIZCTEOSA-N 412.515 2.299 0 40 HEAB CC(C)C[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)NC1CCCCCCC1 36357770 HUXRCKXCJJXVIU-SJORKVTESA-N 401.573 2.117 0 40 HEAB COc1cccc(CN2CCN(S(=O)(=O)c3cnn(C(F)F)c3C)CC2)c1 36614501 QGBBNOPHHPUAJJ-UHFFFAOYSA-N 400.451 2.102 0 40 HEAB CN(Cc1ccccc1N1CCOCC1)C(=O)CSc1nnnn1C1CCCC1 40058913 NGXWLNUTRQPGAH-UHFFFAOYSA-N 416.551 2.376 0 40 HEAB CS(=O)(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCc2ccccc21 40105424 FBKPZWNXVQSOPR-SFHVURJKSA-N 416.499 2.305 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)[C@H](C)C(=O)N[C@@H]2CCOc3ccccc32)cc1 47661850 CLEHTGAGUPSXHY-FZKQIMNGSA-N 402.472 2.447 0 40 HEAB O=C(NCCCS(=O)(=O)Cc1ccccc1)[C@@H]1CCCN(C(=O)N2CCCC2)C1 48262738 DRLZCPAROZGEMM-LJQANCHMSA-N 421.563 2.036 0 40 HEAB Cc1ccc(NC(=O)Cn2nc(S(=O)(=O)c3cccc(F)c3)ccc2=O)c(F)c1 49421724 DPZHXBCIIBJXDE-UHFFFAOYSA-N 419.409 2.301 0 40 HEAB COC(=O)c1ccc(Cl)c(Cc2noc(C(=O)NCCCn3ccnc3)n2)c1 49547477 UFROQUVMSWBDCH-UHFFFAOYSA-N 403.826 2.117 0 40 HEAB COC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O 57486550 YUNDNPGGESHROG-UHFFFAOYSA-N 421.388 2.147 0 40 HEAB COCCn1nnnc1[C@@H](C(C)C)N1CCN(c2nc3ccccc3s2)CC1 57670035 OJCRJYWZAOQFTP-QGZVFWFLSA-N 401.540 2.449 0 40 HEAB COCCOC(=O)c1c(NC(=O)CN[C@@H](C)c2ccccc2)sc(C(N)=O)c1C 58164048 MSNRFSDXZLMVAF-ZDUSSCGKSA-N 419.503 2.248 0 40 HEAB C[C@H](C(=O)Nc1nncs1)N1CC[C@@]2(CCC1=O)CC(=O)c1ccccc1O2 72327632 DZZVLTPIFNUYDV-BLVKFPJESA-N 400.460 2.282 0 40 HEAB O=C(CCn1cnc2ccccc2c1=O)NCCCCCc1nnc2ccccn12 72406041 KTUCSSOMGYOSQI-UHFFFAOYSA-N 404.474 2.359 0 40 HEAB CC(=O)NCCN(C(=O)CCC(=O)c1ccc(F)cc1)[C@@H](C)C(=O)OC(C)(C)C 96004665 GZHKDEYEKBVSKQ-AWEZNQCLSA-N 408.470 2.484 0 40 HEAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2c4ccccc4C=NN2[C@@H]3C(C)=O)cc1 101592368 QDCIHBJRANKPES-UWHLTILDSA-N 417.421 2.080 0 40 HEAB C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34CO)[C@]13CC[C@@H]2[C@H]1CC(=O)O[C@H]1O3 119164704 FFFIFOWBAUGBLY-UCYLUGQNSA-N 406.519 2.136 0 40 HEAB COc1ccc(OCCNC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)cc1 223635412 ZGYYBOSXIZOBHL-UHFFFAOYSA-N 412.895 2.310 0 40 HEAB CCSc1nnc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccc(C)cc3O2)s1 225589431 AMKWNQOOMFVYNX-LBPRGKRZSA-N 414.534 2.124 0 40 HEAB COc1ccnc2c(NC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cccc12 245227697 UETAZHOWMUFROH-IXIRJBMKSA-N 403.438 2.235 0 40 HEAB O=C(Nc1cccc(F)c1)c1nnc2n1C[C@@H]1CN(C(=O)c3ccccn3)C[C@H]1C2 306142580 XDVJFWOIZALKOY-KGLIPLIRSA-N 406.421 2.009 0 40 HEAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C 409170787 XGOIWGJYQCHNGG-RDJZCZTQSA-N 415.563 2.461 0 40 HEAB CSCC[C@@H](C(=O)Nc1n[nH]c(C2CCC2)n1)n1c(O)nc2ccccc2c1=O 524732775 MXMWJODEWNLXIB-AWEZNQCLSA-N 414.491 2.421 0 40 HEAB Cc1ccc(Cl)cc1S(=O)(=O)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 575424890 BYXLUZPPTOEKMH-HUUCEWRRSA-N 407.941 2.005 0 40 HEAB COc1ccc([C@H]2CN(CC(=O)NCCOc3ccccc3)[C@@H]3CCNC[C@H]23)cc1 585261493 ZYOHWNSPFZPREW-DNVJHFABSA-N 409.530 2.268 0 40 HEAB O=S(=O)(c1ccc2c(c1)CCO2)N1CCC(N(c2ccncn2)C2CC2)CC1 585556503 CQBXKUZYZNVVAC-UHFFFAOYSA-N 400.504 2.234 0 40 HEAB O=c1cc(C2CC2)ncn1CC1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1 585631780 OLLFRCLAAPDYNI-UHFFFAOYSA-N 415.515 2.157 0 40 HEAB COC(=O)c1cc(NC(=O)COc2ncnc3sccc23)cc(C(=O)OC)c1 2619239 DNMJKPJSFDECMT-UHFFFAOYSA-N 401.400 2.282 0 40 HEAB CC(C)Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1 2638414 IPACULJJQUIJCE-UHFFFAOYSA-N 410.521 2.010 0 40 HEAB O=C(COC(=O)Cn1nc(O)c2ccccc2c1=O)Nc1ccccc1C(F)(F)F 3316604 PLUUOXJBSDSVQC-UHFFFAOYSA-N 421.331 2.303 0 40 HEAB COc1cc(OC)cc(-c2nnc(NC(=O)c3ccc(S(C)(=O)=O)cc3)o2)c1 4518059 XAOXKQZMPUBTON-UHFFFAOYSA-N 403.416 2.410 0 40 HEAB COC(=O)CNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(C)n(C)c2ccccc12 4738935 KFOKZMHONAPKDU-QFIPXVFZSA-N 405.454 2.321 0 40 HEAB COCCCn1c(=O)c2ccccc2n(CC(=O)NCc2ccccc2Cl)c1=O 4999944 SAMVOHJLPAXFPZ-UHFFFAOYSA-N 415.877 2.170 0 40 HEAB Cc1ccc(NC(=O)CSc2nnc(CCC(N)=O)n2C)c(Br)c1 7104157 XBKQDKWWRGAYSL-UHFFFAOYSA-N 412.313 2.035 0 40 HEAB COc1ccc(S(=O)(=O)NCc2cccnc2)cc1C(=O)N1CCC(C)CC1 7504990 DGFFXRAKUQHRIY-UHFFFAOYSA-N 403.504 2.441 0 40 HEAB COCC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4cccc(C)c4C)cc3C(=O)N2C1 8297043 QOZRWKFPJSCIKM-JXFKEZNVSA-N 407.470 2.268 0 40 HEAB biogenic,in-vitro C[C@@]1(C2CC2)NC(=O)N(CC(=O)NC[C@H](c2ccccc2Cl)N2CCCC2)C1=O 9516906 SWQIJHWYGPRNJP-UTKZUKDTSA-N 418.925 2.314 0 40 HEAB O=C(Cn1c(CO)cnc1SCC(=O)N1CCc2ccccc21)NC1CCCC1 9827570 YFSSFUXFVRSRPN-UHFFFAOYSA-N 414.531 2.116 0 40 HEAB COc1cccc(-n2nnc3c(N4CCN(C(=O)CC5CCCC5)CC4)ncnc32)c1 9850630 SMWPCFVQSMUGCU-UHFFFAOYSA-N 421.505 2.448 0 40 HEAB O=C(c1ccc(F)cc1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 11665893 SETCOIZZKRZOOJ-UHFFFAOYSA-N 421.411 2.451 0 40 HEAB COC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)cc1 12005970 FHNBDQJXAYGMAG-LBPRGKRZSA-N 402.428 2.038 0 40 HEAB C[C@@H]1CCCC[C@H]1NC(=O)CN1CC[C@@]2(CCC1=O)CNC(=O)c1ccccc1O2 12086581 CHJUGOYPIGRTHR-UQNRQAKVSA-N 413.518 2.255 0 40 HEAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@@H](NC(=O)[C@H]2CCS(=O)(=O)C2)C1 12221152 QSOCQHZRKXRGDF-YOEHRIQHSA-N 400.504 2.103 0 40 HEAB O=C([C@@H]1COc2ccccc2C1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12797106 PERMNSHXHWNZQZ-INIZCTEOSA-N 420.918 2.424 0 40 HEAB COC(=O)c1c(NC(=O)CN(C)S(=O)(=O)c2cccs2)sc(C)c1C 12879378 MMCQECJDDKQBIG-UHFFFAOYSA-N 402.519 2.472 0 40 HEAB CC(=O)Nc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 13145305 YTRJJYHUYGCJSJ-UHFFFAOYSA-N 421.906 2.445 0 40 HEAB COc1ccccc1-n1nnnc1SCC(=O)N[C@H]1CCN(Cc2ccccc2)C1 14249716 SRSMXSGNZIZJCG-KRWDZBQOSA-N 424.530 2.154 0 40 HEAB CS(=O)(=O)Nc1cccc(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)c1 14641792 LQOKEHCQSVVGSK-UHFFFAOYSA-N 407.835 2.076 0 40 HEAB CCCCN(C(=O)Cc1cnn(-c2ccccc2)c1)c1c(N)n(CCC)c(=O)[nH]c1=O 14848171 CIQTURNDQXKONK-UHFFFAOYSA-N 424.505 2.090 0 40 HEAB Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)CCS4(=O)=O)c3)CC2)c1 15858511 LIAJYGNYNFGIHR-UHFFFAOYSA-N 413.499 2.024 0 40 HEAB COc1cc(-c2nc3n(n2)[C@H](c2cccnc2)C(C(N)=O)=C(C)N3)cc(OC)c1OC 17243423 ZXCOLGKORMTXAD-QGZVFWFLSA-N 422.445 2.140 0 40 HEAB CCn1cncc1C(=O)N[C@@H](Cc1cc(=O)[nH]c(N2CCCC2)n1)c1ccc(F)cc1 19578497 TYOONRSZMYWQOU-SFHVURJKSA-N 424.480 2.439 0 40 HEAB CN1CC[C@@]2(CCC1=O)CN(CC(=O)NC1CCCCC1)C(=O)c1ccccc1O2 19588469 BJBGMFUWIXLKSM-QHCPKHFHSA-N 413.518 2.351 0 40 HEAB CNC(=S)N(CCCN1CCOCC1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 19823628 NQMOXHWSHVAQGF-UHFFFAOYSA-N 402.564 2.174 0 40 HEAB CCc1ccc(C(=O)C[C@]2(O)C(=O)N(CN3CCN(C)CC3)c3ccccc32)cc1 20414331 UUBFXMNQKJKJDE-XMMPIXPASA-N 407.514 2.261 0 40 HEAB O=C(c1ccccn1)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)CC1 20731711 HVMLONDTSZUCDH-HNNXBMFYSA-N 412.877 2.073 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2N)c(OC)c1 21576672 JXYAZKQZMGCYLX-DOMZBBRYSA-N 405.524 2.463 0 40 HEAB COc1cccc([C@@H](CNS(=O)(=O)c2cc(F)ccc2F)N2CCOCC2)c1 23108038 BOFFJPBCUVPHJD-GOSISDBHSA-N 412.458 2.325 0 40 HEAB CC1CCN(Cc2ccc(CNC(=O)Cn3nnc4ccccc4c3=O)cc2)CC1 29358497 NKFJETJFRXPGJD-UHFFFAOYSA-N 405.502 2.340 0 40 HEAB O=C(O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)Nc3cccc4cccnc34)cc2)C1 32083853 YRTIZRXKSGPQOM-AWEZNQCLSA-N 411.439 2.473 0 40 HEAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 32801557 PWQWXAQXNJDADM-JOCHJYFZSA-N 419.441 2.184 0 40 HEAB COc1ccc(CCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)cc1Br 40061088 FVWABXHULBUGPT-UHFFFAOYSA-N 420.263 2.227 0 40 HEAB CCc1c(C(=O)NCc2ccnc(-n3ccnc3C)c2)cnn1-c1ccc(OC)nn1 40121301 HRWXZCBQYAYXFI-UHFFFAOYSA-N 418.461 2.052 0 40 HEAB CNS(=O)(=O)c1ccc(CNc2ccc3nnc(-c4ccccc4F)n3n2)cc1 57138036 MMSWPPSMRPITOT-UHFFFAOYSA-N 412.450 2.451 0 40 HEAB COC(=O)c1ccc(CNC(=O)[C@H](C)N2CCC(C(=O)N[C@@H](C)C(C)C)CC2)cc1 58158674 LJTMJYSRAXZRKG-IRXDYDNUSA-N 417.550 2.351 0 40 HEAB O=C(Cn1c(-c2ccncc2)noc1=O)Nc1cccc(I)c1 58438064 CBIHVHVKEHQOOK-UHFFFAOYSA-N 422.182 2.142 0 40 HEAB O=C(NCCc1nnc2n1CCC2)[C@@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 65010580 RSRUFAAWZQYIGZ-HNNXBMFYSA-N 422.316 2.495 0 40 HEAB CCN1CCN(CCCNC(=O)c2cnn(-c3ccc(Br)cc3)c2)CC1 71999706 SALIQFNDAWBGNM-UHFFFAOYSA-N 420.355 2.392 0 40 HEAB Cc1cccnc1NC(=O)[C@@H]1CCCN([C@@H](C)C(=O)Nc2sccc2C(N)=O)C1 72308203 WTOKRPZHAJEDNN-UONOGXRCSA-N 415.519 2.228 0 40 HEAB CCOC(=O)c1c(NC(=O)C(=O)NCC(C)(C)CN(C)C)sc2c1CCCC2 72314773 AKUBOBMKFAPANR-UHFFFAOYSA-N 409.552 2.446 0 40 HEAB O=C(Nc1ccc([C@H]2OCC(=O)N(C3CCOCC3)[C@@H]2CO)cc1)c1ccccc1 72321522 VQZCCMIVVKJRDD-IFMALSPDSA-N 410.470 2.379 0 40 HEAB biogenic,in-vitro COCCOC(=O)CN1CCC[C@@H](c2c(-c3cc(C)no3)cnc3cc(C)nn23)C1 72342826 SNIAONFRZRSINW-MRXNPFEDSA-N 413.478 2.370 0 40 HEAB COC(=O)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)sc1CC(C)C 72402031 NBLAIIJLAULDMK-UHFFFAOYSA-N 400.460 2.477 0 40 HEAB COc1cc(NC(=O)N2CCN(CCn3nc(C)cc3C)CC2)cc(OC)c1OC 77190864 OOHCTFWJMNASOR-UHFFFAOYSA-N 417.510 2.375 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)N1CC(S(=O)(=O)C2CCCCC2)C1 96104383 KGECKHGBYCMDPN-UHFFFAOYSA-N 407.941 2.469 0 40 HEAB CS(=O)(=O)[C@@](Br)(I)[C@H](O)c1ccccc1F 96521010 FAHOSKHSKFKBOU-BDAKNGLRSA-N 423.041 2.387 0 40 HEAB CCn1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2CCSC)n1 101344617 KIDFSPHDJVDWMQ-ZCXUNETKSA-N 424.573 2.427 0 40 HEAB CN(C)CCCN[C@@H](C(=O)O)c1cn(CC(=O)O)c2cc(Br)ccc12 104897296 MIZUSPSNRQZGFA-MRXNPFEDSA-N 412.284 2.155 0 40 HEAB CN1CCC(NC(=O)C2=C(c3ccccc3)c3ccccc3N(C)S2(=O)=O)CC1 219184185 AFMKKWFSJNLDPO-UHFFFAOYSA-N 411.527 2.436 0 40 HEAB COc1cccc(N(C)C(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1 222919986 JMCOPIFKSASMQE-UHFFFAOYSA-N 420.487 2.001 0 40 HEAB CC(C)(Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 223997050 KALQMHKIDVPPAK-UHFFFAOYSA-N 402.516 2.459 0 40 HEAB CO[C@]1(C(=O)Nc2ccc(F)c(NC(=O)OC(C)(C)C)c2)CCS(=O)(=O)C1 1527254066 GFAGWBJWHRAQTK-QGZVFWFLSA-N 402.444 2.315 0 40 HEAB CCOC(=O)[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1 821014 ZEBFSERODZWJIQ-SNVBAGLBSA-N 422.894 2.169 0 40 HEAB NC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1 3563470 AZOJRGGEKHPSEP-UHFFFAOYSA-N 406.826 2.465 0 40 HEAB C[C@@H]1CN(C(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)C[C@@H](C)O1 4583956 FHZSOJFLZXAKJX-IAGOWNOFSA-N 412.486 2.213 0 40 HEAB Cc1ccccc1OCC(=O)N(C)Cc1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C 6552479 ZROPBUKHISBGSL-KRWDZBQOSA-N 405.520 2.205 0 40 HEAB CCNC(=O)[C@@H](C)OC(=O)c1ccc(-n2nc(C)c(CCC(=O)OC)c2C)cc1 7804325 BYVQRHGDNNQQJA-OAHLLOKOSA-N 401.463 2.276 0 40 HEAB O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1=O)NCc1cccnc1 8990808 POVYAJKEGYNSIA-IBGZPJMESA-N 423.448 2.262 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)cc1 9254975 NHKPQPCNYPXMSO-UHFFFAOYSA-N 424.862 2.132 0 40 HEAB Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nccs1 9306288 LDHFXEHTVIIWLH-UHFFFAOYSA-N 420.495 2.114 0 40 HEAB C[C@@H]1Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc2NC1=O 9727829 QCARYYOPDOJBBH-QWHCGFSZSA-N 423.425 2.169 0 40 HEAB COCCn1c(=O)c2c(nc3n(-c4ccc(C(F)(F)F)cc4)c(C)cn23)n(C)c1=O 10271860 DIUHWODBKQXAOC-UHFFFAOYSA-N 421.379 2.112 0 40 HEAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)ccc21 10677807 WOECCYJDFDPEPV-UHFFFAOYSA-N 403.442 2.168 0 40 HEAB C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1)c1ccc(S(C)(=O)=O)cc1 10968273 AJDMEERNTHPADJ-DZGCQCFKSA-N 404.463 2.460 0 40 HEAB Cn1c(=O)c2c(n(C)c1=O)n1c(-c3ccccc3)nnc1n2Cc1ccccc1Cl 10969094 MQONGBDUGBJSRY-UHFFFAOYSA-N 420.860 2.450 0 40 HEAB O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)c1ccc(F)cc1 11689625 RRLUVHDZRKXAQL-UHFFFAOYSA-N 404.419 2.401 0 40 HEAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 12200260 YGNDMYUFYCUXLH-UHFFFAOYSA-N 402.428 2.318 0 40 HEAB COc1ccc(OC)c(NC(=O)c2cc(C3CC3)n([C@@H]3CCS(=O)(=O)C3)n2)c1 12229708 RTBNGSAYWWXWPU-CYBMUJFWSA-N 405.476 2.390 0 40 HEAB CCc1cc(CC)n(-c2nc3c(c(=O)n(CCCc4ccccc4)c(=O)n3C)n2C)n1 12232128 ONLAZNXVYXLDPT-UHFFFAOYSA-N 420.517 2.377 0 40 HEAB O=C(O)CNC(=O)c1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1 13258375 PNVZEJHCMGAEAM-UHFFFAOYSA-N 402.428 2.003 0 40 HEAB CN(C)CCSc1nc(-c2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C 13724813 WNYMIDVRUUWNCN-UHFFFAOYSA-N 405.911 2.001 0 40 HEAB C[C@H](C(=O)NC(=O)NC(C)(C)C)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 14329282 IWVLIFPTWCVUQU-CQSZACIVSA-N 417.506 2.365 0 40 HEAB CCC[C@H](C)NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 14411446 LWPOQRQNUYHDMT-NSHDSACASA-N 424.304 2.362 0 40 HEAB COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(C)ccc2OC)cc1OC 16291344 KFQLHAAFNUJQOE-UHFFFAOYSA-N 408.476 2.280 0 40 HEAB CNC(=O)c1ccsc1NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccs1 16916906 UHLAYYGWJBHRQO-LBPRGKRZSA-N 413.546 2.351 0 40 HEAB CN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 19694563 KHWGVGIBXTUNQF-OAHLLOKOSA-N 407.515 2.335 0 40 HEAB COCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(C)c1 20008535 TZAKOLDZDSAKJZ-IBGZPJMESA-N 420.531 2.046 0 40 HEAB CCNc1ccc(S(=O)(=O)N(CC)CC)cc1NCC(=O)Nc1cc(C)on1 21699152 FESUJEXYTQIXKI-UHFFFAOYSA-N 409.512 2.496 0 40 HEAB O=C(CN1CCN(c2nc(-c3ccsc3)nc3ccccc23)CC1)N1CCOCC1 22814223 MDPKINQXANATIK-UHFFFAOYSA-N 423.542 2.339 0 40 HEAB O=C(Cc1ccc(F)cc1)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1 23134336 YYDUUTHQIGNJEL-UHFFFAOYSA-N 414.872 2.342 0 40 HEAB O=C([C@H]1COc2ccccc2C1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 24655622 IZPNGMQYKZRJCC-QGZVFWFLSA-N 418.490 2.300 0 40 HEAB Cc1cc(N2CCN(CCC(=O)Nc3sccc3C(N)=O)CC2)nc(C(C)C)n1 28891384 BNIFYPGNMLIVEC-UHFFFAOYSA-N 416.551 2.220 0 40 HEAB CCNC(=O)CN(CC)C(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1 30606157 RGPKCUFDBKSNHK-UHFFFAOYSA-N 409.533 2.076 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3c(C)nn(C)c3Cl)CC2)cc1 32879802 RUIVLXHKEMLMNK-UHFFFAOYSA-N 410.927 2.227 0 40 HEAB COc1cc(CN2CC[C@](O)(c3ccccc3)C2)ccc1OCCN1CCOCC1 36743625 MFXJCMJTJJGBBX-XMMPIXPASA-N 412.530 2.500 0 40 HEAB CCCc1ccc(N2C[C@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2=O)cc1 40069436 AMSJNLBKPFDKDQ-OAHLLOKOSA-N 401.488 2.278 0 40 HEAB C[C@H]1CN=C(N2CCN(C(=O)CCC(=O)N3CCC(c4ccccc4)=N3)CC2)S1 72298012 FQIFQXYKMQCYMU-INIZCTEOSA-N 413.547 2.039 0 40 HEAB O=C(Cn1nc2n(c1=O)-c1ccccc1C1=NCCCN12)Nc1ccccc1Cl 72342132 ZADKLCKQRYYMSH-UHFFFAOYSA-N 408.849 2.296 0 40 HEAB Cc1ncc(-c2noc(C)n2)c([C@@H]2CCCN(C(=O)[C@H]3CC(=O)N(C(C)C)C3)C2)n1 72356444 QUUDGPRDIOSLTD-CVEARBPZSA-N 412.494 2.106 0 40 HEAB Cc1ccc2ncnc(NCC(=O)N3CCN(C(=O)c4ccccc4F)CC3)c2c1 72390391 NDMYAHDUWULFGK-UHFFFAOYSA-N 407.449 2.474 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3F)CC2)cc1C 89643254 JNRISDHGOIBTGN-UHFFFAOYSA-N 406.479 2.354 0 40 HEAB CCOCCO[C@H](C)C(=O)NCc1ccc(N(C)C(=O)[C@@H](C)OCCOCC)cc1 95451334 BHLREROCOQAMRA-QZTJIDSGSA-N 424.538 2.149 0 40 HEAB Cc1ccccc1NC(=O)[C@H]1[C@@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC(C)(C)C)N(C2CC2)C(=O)[C@H]13 100431416 LZADWEVCNDFKDJ-GWRGGIJNSA-N 423.513 2.161 0 40 HEAB CCOC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(C)o3)c(=O)n12 102441877 WMCZGRFOPWCUDG-BGBCCIMSSA-N 424.478 2.151 0 40 HEAB COC(=O)CCC(=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]3C[C@@H](O)[C@]12C 169615618 WCLZOQJNIKVXHY-JKOKRIJMSA-N 422.562 2.470 0 40 HEAB C[C@@H](C(=O)N1CCN(c2ccccc2F)CC1)N(c1ccccc1F)S(C)(=O)=O 220301854 PNPSGMLBEMIVIJ-HNNXBMFYSA-N 423.485 2.468 0 40 HEAB CC(=O)Nc1nnc(S(=O)(=O)NCCSCc2cccc(Cl)c2)s1 223180249 HXRUNQDCSUABML-UHFFFAOYSA-N 406.942 2.362 0 40 HEAB Cc1ccc(OCCNC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)cc1C 224192902 ROELNUCYDQIEHR-UHFFFAOYSA-N 405.520 2.355 0 40 HEAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1ccco1 225714040 YLFKZQJFADRMQV-CQSZACIVSA-N 412.533 2.492 0 40 HEAB CCc1cccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O)[C@H]2NC(C)=O)c1 245241338 AOXLQHNMFWGYAA-LAAXVVMPSA-N 413.470 2.333 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccncc2)CC1 408595806 UVKFEIAUYABXEB-UHFFFAOYSA-N 423.922 2.461 0 40 HEAB O=C(NCc1ccccc1N1CCOCC1)Nc1ccccc1CN1CCNC1=O 543614562 HTSQZTSFXCFQQZ-UHFFFAOYSA-N 409.490 2.370 0 40 HEAB CN(C)CCOc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)cc1 585271384 HQMDPDQQPWPTSF-HSZRJFAPSA-N 418.509 2.408 0 40 HEAB C[C@H](C(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1)N1C(=O)c2ccccc2C1=O 586021626 OTVFBRNCMSMORT-KGLIPLIRSA-N 401.463 2.187 0 40 HEAB CCn1ccnc1CN1CCCN([C@H](C)C(=O)N2CCc3sccc3C2)CC1 592190267 XJWPCCVJSMQGRJ-QGZVFWFLSA-N 401.580 2.446 0 40 HEAB O=C(Nc1ccccc1)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cc(-c3ccccc3)cn2)[C@H]1O 1534639874 NBEOSXZBZZFQGS-SSSFQFABSA-N 406.442 2.398 0 40 HEAB COc1ccc(NC(=O)c2ccc3c(O)ncnc3c2)cc1OCC(=O)NC1CC1 1544281266 YJUMHBKYSBVUPE-UHFFFAOYSA-N 408.414 2.254 0 40 HEAB COc1ncc(CN2CCC[C@@]3(CC2)CN(c2ccc(F)cc2)C(=O)CO3)cn1 2037841193 ZQTGIJYEWYYUBF-OAQYLSRUSA-N 400.454 2.412 0 40 HEAB Cc1cc(N2CCC[C@](O)(CNC(=O)Cn3c(C(C)C)nc4ccccc43)C2)ncn1 2037879974 AXYGGOZNNSSZFY-QHCPKHFHSA-N 422.533 2.406 0 40 HEAB COc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)cc1 4992473 IJLOHBORACZXQN-IAGOWNOFSA-N 413.821 2.281 0 40 HEAB COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)s1 5075826 HIUDHYVHXPWEEF-UHFFFAOYSA-N 402.519 2.406 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2CCN(C(C)=O)CC2)c1-c1ccccc1 5300036 QZSQHKVYNJPSBL-UHFFFAOYSA-N 411.458 2.040 0 40 HEAB CSCC[C@@H](NC(=O)[C@H](C)Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)O 5671404 PIUQWHRUBDAABM-MEDUHNTESA-N 405.472 2.372 0 40 HEAB biogenic O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)OCO2 6461472 UHRILBHKEQRITH-UHFFFAOYSA-N 417.439 2.240 0 40 HEAB CCOC(=O)c1oc2ccccc2c1Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 6560857 WLKYESOMZHFUOA-UHFFFAOYSA-N 416.821 2.058 0 40 HEAB NC(=O)C1CCN(C(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@@H]3C(F)(F)F)CC1 6764495 AIJRZZNWDAZDHH-TZMCWYRMSA-N 411.384 2.474 0 40 HEAB Cc1cc(C)cc(NC(=O)[C@H](c2ccccc2)n2cnc3c2c(=O)n(C)c(=O)n3C)c1 6908733 XZCMQXVBJHSTMY-SFHVURJKSA-N 417.469 2.279 0 40 HEAB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c(OC)c1 7940074 WECGXYYNEPFLSQ-MRXNPFEDSA-N 412.442 2.234 0 40 HEAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O 8312203 YWZXQQPQFUQZKR-RCDICMHDSA-N 406.442 2.218 0 40 HEAB COc1ccc(CCNC(=O)CSCC(=O)NCc2ccccc2OC)cc1 9053398 FHEVYRPREGCGDM-UHFFFAOYSA-N 402.516 2.412 0 40 HEAB CCc1ccc(-c2cc3c(=O)n(CC(=O)NCc4cccc(OC)c4)ncn3n2)cc1 9727251 BHZQUOGQCYWDAL-UHFFFAOYSA-N 417.469 2.445 0 40 HEAB COc1cc(-c2nc3n(n2)[C@@H](c2cccnc2)C(C(N)=O)=C(C)N3)cc(OC)c1OC 17243427 ZXCOLGKORMTXAD-KRWDZBQOSA-N 422.445 2.140 0 40 HEAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccc(I)cc1 17821809 BMRGKDPGJTWACQ-OWLDWWDNSA-N 422.222 2.037 0 40 HEAB CCN1C[C@H](C(=O)N2CC[C@H](c3cc4nc(C)cc(C(F)(F)F)n4n3)C2)CC1=O 19526858 RITJPSQYHJHUQM-QWHCGFSZSA-N 409.412 2.241 0 40 HEAB C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)CN(C(=O)Cc2ccc4[nH]cnc4c2)CC3)C1 19654699 PQMOYKYJNRGHHH-CQSZACIVSA-N 406.490 2.010 0 40 HEAB CN([C@H]1CCCN(CC(=O)Nc2nccs2)CC1)S(=O)(=O)Cc1ccccc1 19749784 VXKLMRFTOHBEAQ-KRWDZBQOSA-N 422.576 2.398 0 40 HEAB COc1cccc(OC)c1C(=O)N1CCC(c2ccc(C(=O)N(C)C)c(N)n2)CC1 19765888 RSXAFLAQEHMFFS-UHFFFAOYSA-N 412.490 2.403 0 40 HEAB Nc1nc(CN2CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)nc2ccccc12 25060313 YXXAQPGIVJFHPN-UHFFFAOYSA-N 419.485 2.218 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H]3OC(=O)c4ccccc43)CC2)s1 32788548 KMBDSPWKVJFAOE-INIZCTEOSA-N 420.512 2.191 0 40 HEAB Cc1cc(C)n(-c2cc(NCCNS(=O)(=O)c3ccccc3Cl)ncn2)n1 35597316 BAZXFEYLFVXHMF-UHFFFAOYSA-N 406.899 2.323 0 40 HEAB Cc1ccccc1NC(=O)[C@@H](C)N1CCN(CC(=O)N2C[C@@H](C)C[C@@H](C)C2)CC1 37470499 LSCKNPPOYGRNDN-WSTZPKSXSA-N 400.567 2.444 0 40 HEAB COc1ccc([C@H](C)N(C)CC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)cc1 40057139 YRIQQSIPQIBSNW-CABCVRRESA-N 417.531 2.313 0 40 HEAB O=C(O)c1cc(Cl)ccc1NS(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCO2 48325671 LKDOMVDCMPTEGS-UHFFFAOYSA-N 413.791 2.308 0 40 HEAB Cc1nc2c(cc1C(=O)NCc1ccc(N3CCCN(C)CC3)nc1)c(C)nn2C 58100975 MEJFYQGTAGBNMB-UHFFFAOYSA-N 407.522 2.052 0 40 HEAB CCOC(=O)c1sc2nc(CN3CCC(C(=O)OCC)CC3)[nH]c(=O)c2c1C 58167024 IGFRPQNEXPLSKA-UHFFFAOYSA-N 407.492 2.245 0 40 HEAB CCOC(=O)C1=C(CN2CCCN(C)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1 67287055 LNMRRGWCXKMBDO-LJQANCHMSA-N 418.563 2.217 0 40 HEAB C[C@@H](CS(C)(=O)=O)N(C)C(=O)c1cc(Cl)ccc1I 78994027 ITLWNQOFLCCMCY-QMMMGPOBSA-N 415.680 2.450 0 40 HEAB COc1ccc([C@@H](C)NC(=O)c2nc3nc(C)cc(C)n3n2)cc1Cn1cccn1 84109842 PBZZIADNJINANM-OAHLLOKOSA-N 405.462 2.486 0 40 HEAB COc1cccc(CN2Cc3ccccc3[C@]23CO[C@H](C(=O)NCCN(C)C)C3)c1 96143939 JCOMOFLPPAQMMC-UPVQGACJSA-N 409.530 2.373 0 40 HEAB CCOc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]32)cc1 100033175 RFQJJVFEDIUGBY-RBUKOAKNSA-N 407.430 2.326 0 40 HEAB O=C1CCCN1CCCC(=O)N1CCC[C@H]1c1cc2nc3c(c(O)n2n1)CCCC3 100139303 GPYDGFBCPAYQTK-SFHVURJKSA-N 411.506 2.380 0 40 HEAB C[C@@H](C(=O)N1C[C@H](C)C[C@@H](C)C1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 103998637 YWKOMTGDNUAHIX-ZACQAIPSSA-N 411.543 2.025 0 40 HEAB CS(=O)(=O)N1CCC[C@@H](C(=O)NCCCNc2ccnc3cc(Cl)ccc23)C1 222559806 FHYZQRGURAVGEW-CQSZACIVSA-N 424.954 2.478 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC(=O)OC)c2cccc(C(=O)OC)c2)cc1 224605270 QACHBLDZRRYYMI-UHFFFAOYSA-N 407.444 2.240 0 40 HEAB Cc1cccc(-c2noc(CNC(=O)[C@H](c3ccccc3)N(C)S(C)(=O)=O)n2)c1 225687510 AGVJGXJEHMGNDF-SFHVURJKSA-N 414.487 2.294 0 40 HEAB CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)s1 225841237 WIJMWHKDMGWPLM-UHFFFAOYSA-N 414.519 2.165 0 40 HEAB C[C@@H](CN1CCN(c2ccccc2)CC1)NC(=O)N[C@@H]1CCN(c2ccccn2)C1 509708590 RXGNGRLYBCFECI-VQTJNVASSA-N 408.550 2.170 0 40 HEAB CCC[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1occc1C(=O)OC 1561459944 IVVLYJQKNQBLEI-ZDUSSCGKSA-N 416.496 2.476 0 40 HEAB O=S(=O)(NC1CN(c2cc(C(F)(F)F)ccn2)C1)c1ccc2c(c1)OCCO2 1888890048 BZCMPCMHZKVUAH-UHFFFAOYSA-N 415.393 2.039 0 40 HEAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc2c(c1)OCCO2 800461 HBMGBILBDPCVRB-UHFFFAOYSA-N 418.471 2.260 0 40 HEAB Cc1ccnc(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)n1 1268033 IHKVOHJLGUXEEK-UHFFFAOYSA-N 414.878 2.375 0 40 HEAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C)CC(=O)N32)cc1OC 2097105 GBMDCLKOZOHTBK-JTSKRJEESA-N 405.454 2.500 0 40 HEAB biogenic COc1cccc(-n2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1 2412647 USHRGLDPAIIYRF-UHFFFAOYSA-N 401.426 2.351 0 40 HEAB COC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccc(Br)cc1 2618024 DXKDCEYCTDGERG-INIZCTEOSA-N 419.275 2.079 0 40 HEAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 2640957 WLUZKJQESOLYAL-AWEZNQCLSA-N 418.471 2.324 0 40 HEAB O=C(CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)N1CCc2[nH]c3ccc(F)cc3c2C1 4028927 CQWNDXGVDUSZRS-CVEARBPZSA-N 420.488 2.473 0 40 HEAB biogenic O=C1CC[C@H](C(=O)N(C[C@H]2CCCO2)C2(C(=O)NC3CCCCC3)CCCCC2)N1 4571616 ABRHSPDWHVCBLZ-RTBURBONSA-N 419.566 2.424 0 40 HEAB O=C(NCc1cccs1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 5617253 NZBVUDCNHFUWBX-UHFFFAOYSA-N 400.909 2.352 0 40 HEAB O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)NCC12CC3CC(CC(C3)C1)C2 5754652 JNSBZDRVIWYMON-UHFFFAOYSA-N 409.486 2.341 0 40 HEAB Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1C 6109889 XYCOXPHDZXMQQM-UHFFFAOYSA-N 408.414 2.265 0 40 HEAB CS(=O)(=O)CC[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccc(Cl)cc1 7068440 IVROKKHCAPTFTL-KRWDZBQOSA-N 408.907 2.190 0 40 HEAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)NCc4ccncc4)CC3)CC2=O)cc1 7452076 QZYDDMFFPONYLS-HXUWFJFHSA-N 420.513 2.298 0 40 HEAB Cc1ccc(S(=O)(=O)NCCCC(=O)NCc2ccc3c(c2)OCO3)cc1C 8181215 QSLWCMNXVPSRIP-UHFFFAOYSA-N 404.488 2.407 0 40 HEAB Cc1cc(=O)oc2c3c(cc(OCC(=O)N(C)CC(=O)N(C)C)c12)OC(C)(C)CC3 8764525 RYJBGNHWJWPBFZ-UHFFFAOYSA-N 416.474 2.130 0 40 HEAB biogenic COc1ccc(F)cc1S(=O)(=O)NCCn1nc(-c2ccc(F)cc2)ccc1=O 9661043 DBMZJSAGNIFONQ-UHFFFAOYSA-N 421.425 2.176 0 40 HEAB Cn1ncc2c(=O)n(CC(=O)Nc3ncc(Cc4ccc(Cl)cc4)s3)cnc21 10125846 XAXOGXRJZJPCKW-UHFFFAOYSA-N 414.878 2.469 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)Oc3ccc(F)cc3)CC2)cc1 10289137 DOPQJBAPLAQPRO-INIZCTEOSA-N 406.479 2.435 0 40 HEAB Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)n(C)n1 11027436 XPZMEZQNPSPMRN-UHFFFAOYSA-N 402.929 2.483 0 40 HEAB Cc1ccc(CNS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)cc1 11904716 AZFXCERQDJPMAE-UHFFFAOYSA-N 422.528 2.157 0 40 HEAB COc1ccc2c(c1)C=C(CN1CCC(O)(c3cnc(OC)nc3OC)CC1)CO2 12186368 CQUIYAKFQJOPOZ-UHFFFAOYSA-N 413.474 2.262 0 40 HEAB Cc1sc2ncn(CCOc3ccc(S(=O)(=O)N(C)C)cc3)c(=O)c2c1C 12867461 XTGPGNVXHOCMAW-UHFFFAOYSA-N 407.517 2.404 0 40 HEAB CN(C)C(=O)c1cncnc1-c1ccc(CNC(=O)Cc2ccc3c(c2)OCO3)cc1 19581457 GPMOAVZSRXPOSI-UHFFFAOYSA-N 418.453 2.433 0 40 HEAB CNCc1cc(N(C)C)nc([C@@H]2CCCN(C(=O)COc3ccc(F)cc3)C2)n1 19709645 BHSMUGATMXUZMV-OAHLLOKOSA-N 401.486 2.186 0 40 HEAB CCOc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)cc1 22609907 GPXDRHHLEASUKM-OAHLLOKOSA-N 411.462 2.223 0 40 HEAB CC(C)(C)NC(=O)CN1CCCN(CC(=O)N[C@@H]2CCCc3ccccc32)CC1 22811753 SPFSCPJQQUNUFB-HXUWFJFHSA-N 400.567 2.103 0 40 HEAB Cc1ccc(C(=O)NCC(=O)Nc2ccc(NC(=O)[C@H](C)n3cncn3)cc2)s1 24705647 WOTPDSNAFBMNBN-ZDUSSCGKSA-N 412.475 2.216 0 40 HEAB FC(F)(F)c1nc(NCCN2CCOCC2)c2nnn(Cc3ccccc3)c2n1 26417304 SFUDSVWKSYJGMZ-UHFFFAOYSA-N 407.400 2.033 0 40 HEAB CN(C)C(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 27223687 QYTIUQIQWHEDLC-UHFFFAOYSA-N 409.895 2.301 0 40 HEAB CCCOc1ccccc1/C=c1\sc2nc(=O)c(Cc3ccccc3)nn2c1=O 28467625 XAFQIVFUXMRGHR-RGEXLXHISA-N 405.479 2.439 0 40 HEAB Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)Nc1cccc(NS(C)(=O)=O)c1 29165311 SUASGNKLYXQGGK-UHFFFAOYSA-N 423.516 2.060 0 40 HEAB COc1ccccc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 37208926 CWVZYMHCGWDTJI-QGZVFWFLSA-N 417.531 2.170 0 40 HEAB Nc1nc(N2CCOCC2)[nH]c(=O)c1C(=S)Nc1cc(Cl)cc(Cl)c1 40385533 WNQOZJDHVATDSX-UHFFFAOYSA-N 400.291 2.283 0 40 HEAB COc1ccc(OC)c(-c2cc(C(=O)NCc3n[nH]c(=O)c4ccccc34)n(C)n2)c1 44059522 SXMRJKOZAKAVQZ-UHFFFAOYSA-N 419.441 2.271 0 40 HEAB COc1ccccc1NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C(N)=O 44902548 HVQMSCCFTRWYJR-UHFFFAOYSA-N 405.457 2.134 0 40 HEAB CCOc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 44933896 XPTWDRBNNQOSGU-KUHUBIRLSA-N 404.488 2.490 0 40 HEAB Cc1ccc(-c2noc([C@@H](C)N3CCN(C(=O)NCCc4nccn4C)CC3)n2)cc1 58434584 RTBBDYGNSKDVII-QGZVFWFLSA-N 423.521 2.409 0 40 HEAB CCOc1ccccc1-n1ccn(CC(=O)NCc2ccc(CC)cc2)c(=O)c1=O 67319817 JWYWXDKXFWDYAA-UHFFFAOYSA-N 407.470 2.277 0 40 HEAB O=C(Cn1nc(CCn2c(=O)oc3ccccc32)ccc1=O)Nc1ccccc1F 72342655 UTOMODKKRHQDQN-UHFFFAOYSA-N 408.389 2.172 0 40 HEAB CCN1c2ncccc2C(=O)NC12CCN(C(=O)CCc1c(C)nn(CC)c1C)CC2 72347123 GIKVGQSGRTZNKY-UHFFFAOYSA-N 424.549 2.436 0 40 HEAB CN(C)C(=O)c1cc([C@@H]2CN(C(=O)Cc3ccccn3)CCO2)nc2ccccc12 72352700 KXOZJWHWKGBCEC-NRFANRHFSA-N 404.470 2.474 0 40 HEAB CCOc1ccc(C(=O)NCC(=O)N[C@H](C(=O)Nc2cn[nH]c2)c2ccccc2)cc1 89991078 OIURWRJWQYUZIM-FQEVSTJZSA-N 421.457 2.034 0 40 HEAB CCc1c(C)nc2n(c1=O)C[C@@H](C(=O)Nc1ccc(N3CCOCC3)cc1)CS2 90609854 WFCJYNQWZBCQEV-OAHLLOKOSA-N 414.531 2.311 0 40 HEAB Cc1nc(C)n(C[C@H](C)C(=O)N2CCC(c3cc4nc(C)c(C)c(O)n4n3)CC2)n1 100137388 IVYKZDXNWRLBSA-LBPRGKRZSA-N 411.510 2.302 0 40 HEAB Cc1cc(O)c2c(C)c(CC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1 213458229 FFRHJQOTBHWMEG-JKSUJKDBSA-N 420.465 2.466 0 40 HEAB COc1ccc(N(CC(=O)NC[C@@H](C)c2ccccc2)S(C)(=O)=O)c(OC)c1 223654821 KQPHBHQRNNAZIJ-OAHLLOKOSA-N 406.504 2.390 0 40 HEAB COc1cccc(OCCNC(=O)[C@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)c1 223889185 JCZHBKMIGDGVHO-INIZCTEOSA-N 406.504 2.353 0 40 HEAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1cccc(F)c1)S(C)(=O)=O 225010698 RIYMHCMYDHLFSO-OAHLLOKOSA-N 421.494 2.456 0 40 HEAB CC(=O)Nc1ccc(CC(=O)N2CC(n3cc(COc4ccccc4)nn3)C2)cc1 225626982 GNZSRKUZCFSEGY-UHFFFAOYSA-N 405.458 2.442 0 40 HEAB COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(Br)cc2)s1 225857419 WBRDWGAYCYCNSY-UHFFFAOYSA-N 424.323 2.367 0 40 HEAB CC(C)C(=O)N[C@H]1CCN(C(=O)Cn2c(C(C)C)nc3ccccc32)CC[C@@H]1O 257334908 YHVLIIBGMCPZMG-HKUYNNGSSA-N 400.523 2.284 0 40 HEAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NCCN2CCOCC2)cc1 408675397 IHCRWEXQQUMIHF-UHFFFAOYSA-N 407.470 2.246 0 40 HEAB CN(C)c1nc(CNC(=O)c2ccccc2OC(F)(F)F)nc(N2CCCC2)n1 575607320 SMMSJGPSQSAMNO-UHFFFAOYSA-N 410.400 2.366 0 40 HEAB Cc1ccc([C@@H](CNC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)N(C)C)cc1 620820530 JGHLOXWTDDJVEN-DHIUTWEWSA-N 410.562 2.316 0 40 HEAB CCn1cc(S(=O)(=O)N2C[C@H]3CCC[C@]3(COc3ncc(F)cn3)C2)nc1C 1888875731 TVSGHLBVMDPMOI-RDTXWAMCSA-N 409.487 2.010 0 40 HEAB O=C(c1cccc(Cl)c1)N1CC[C@]2(COCc3cnc(N4CCOCC4)nc32)C1 2055796213 SFZMHAQMMVNQLD-OAQYLSRUSA-N 414.893 2.281 0 40 HEAB COc1cc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(C(=O)O)cc1OC 2125220 XGJTZPMAFCMZKE-OLZOCXBDSA-N 413.430 2.215 0 40 HEAB biogenic C[C@@]12CCC(=O)N1[C@H](C(=O)OCC(=O)Nc1cccc(Br)c1)CS2 2725920 RIJWLHBSAFZPOI-BLLLJJGKSA-N 413.293 2.385 0 40 HEAB O=C(O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 3342473 MRKCLHFFMFMRNU-UHFFFAOYSA-N 413.249 2.064 0 40 HEAB C[C@H](C(=O)N(C)Cc1ccccc1)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 3452959 MRVSMOBOQQWHEM-LJQANCHMSA-N 424.545 2.441 0 40 HEAB O=C(NCCc1ccc2c(c1)OCCO2)c1ccc(S(=O)(=O)N2CCCC2)cc1 3532790 WBRHASCWKDNILQ-UHFFFAOYSA-N 416.499 2.215 0 40 HEAB CCOc1ccc(N(CC(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 4548090 VUWZPUHPHLXUJR-UHFFFAOYSA-N 408.476 2.044 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2cccs2)cc1C 4569621 MEGKCLAZMOLAQA-MRXNPFEDSA-N 421.544 2.273 0 40 HEAB C[C@H]1CN(C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)C[C@H](C)O1 4601031 FYWRIPKOIHVSAY-LLJLJFOGSA-N 421.497 2.312 0 40 HEAB O=C1CN(C(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c2ccccc2N1 7753028 QONSHHMPSHZZMB-UHFFFAOYSA-N 402.336 2.344 0 40 HEAB COCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1ccccc1F 8943487 HJDPJRLFHNHSKG-UHFFFAOYSA-N 404.471 2.176 0 40 HEAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCn3cccn3)CC2)cc1 9387735 MCIGDECMLORPHQ-KRWDZBQOSA-N 404.536 2.320 0 40 HEAB O=C(CC1CCCCC1)NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1 9569856 WJDBSQUMVHYTHX-UHFFFAOYSA-N 411.543 2.364 0 40 HEAB CSc1nc(C)c(CCC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c(=O)[nH]1 10384655 XAWOPJUOGFLLLL-NSHDSACASA-N 409.533 2.014 0 40 HEAB CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)c1 10601137 YRDQOIPOQOWDBS-AWEZNQCLSA-N 418.471 2.371 0 40 HEAB Cc1cc(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)n(C)n1 11261555 DDYFUTJYUSDYDG-UHFFFAOYSA-N 420.416 2.041 0 40 HEAB COc1ccc(C(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC 11482578 IBLWUEQIXFXTCM-UHFFFAOYSA-N 402.422 2.349 0 40 HEAB C[C@H](Cn1nnc2ccccc21)NC(=O)c1cccc(N2CCCCS2(=O)=O)c1 12145048 WIRQYTAVBHYXNH-OAHLLOKOSA-N 413.503 2.180 0 40 HEAB COc1cc(N2C[C@@H](C(=O)Nc3nnc(C4CC4)s3)CC2=O)cc(OC)c1OC 12915665 RXRANFGTYOBPQR-NSHDSACASA-N 418.475 2.433 0 40 HEAB Cc1cc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)ccc1NS(C)(=O)=O 13680281 OEOKXQZOPGKNHM-UHFFFAOYSA-N 417.487 2.091 0 40 HEAB CS(=O)(=O)NCCc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 14121502 YXCMCJXOLRNQIH-UHFFFAOYSA-N 415.559 2.173 0 40 HEAB CC(=O)N1CCc2cc(NC(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)ccc21 14232467 RNISGOCGYRXRGP-UHFFFAOYSA-N 401.488 2.163 0 40 HEAB O=C(CCNC(=O)c1ccc(Br)cc1)NCc1nnc2n1CCCCC2 14485147 CTOXKSOVYOQWBB-UHFFFAOYSA-N 420.311 2.203 0 40 HEAB CCN(CC(=O)NCC(=O)Nc1ccc(F)c(F)c1)Cc1ccc2c(c1)OCO2 14814142 WXXZTLPJDNRMNI-UHFFFAOYSA-N 405.401 2.270 0 40 HEAB CSCC[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 15956639 ZDADBIPRYSLBQP-RQXXJAGISA-N 407.495 2.365 0 40 HEAB biogenic Nc1c(C(=O)[C@H]2CCCN(C(=O)c3ccc(=O)[nH]c3)C2)cnn1-c1ccc(F)cc1 19337041 DEXDHDRTRSKZLU-AWEZNQCLSA-N 409.421 2.017 0 40 HEAB CC[C@H](C)C(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)c1ccncc1C)CC2 19499861 GFFIEXGKBWJXHP-IFXJQAMLSA-N 423.517 2.381 0 40 HEAB Cc1ccc(CS(=O)(=O)N2CCN(C)C(=O)[C@H](Cc3ccccn3)C2)cc1C 19696852 BZKWQLWUQRBXFT-LJQANCHMSA-N 401.532 2.161 0 40 HEAB COC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@@H]1c1ccco1 19818129 QLLGLNLVCGJYEC-IAGOWNOFSA-N 416.865 2.071 0 40 HEAB CCc1nc2sc([C@@H](c3ccc(C)cc3)N3CCN(CCO)CC3)c(O)n2n1 22578269 NFVYLSPEAREJNW-QGZVFWFLSA-N 401.536 2.067 0 40 HEAB COc1ccc(OC)c(NC(=O)C[C@H]2N=C(NC(=N)Nc3ccccc3)N=C2O)c1 22607396 HLILHOUONKJDDA-OAHLLOKOSA-N 410.434 2.364 0 40 HEAB Cc1ccccc1[C@@H](CC(=O)NCCNC(=O)c1ccc(Cl)cc1)NC(N)=O 32796285 BLCGEXZIFSLBNR-QGZVFWFLSA-N 402.882 2.294 0 40 HEAB COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCCC[C@@H]2CCO)C1=O 33584027 USTZJIIXMCRLNI-YHZJOHHESA-N 404.488 2.495 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C 36464506 LUROGHOZLOFASD-ZPDKUKPCSA-N 400.471 2.049 0 40 HEAB in-vitro CC(=O)Nc1ccc(NC(=O)NC[C@@H]([C@H]2CCOC2)N2CCOCC2)cc1Cl 58086316 FBORWMYKXPSJEE-KSSFIOAISA-N 410.902 2.157 0 40 HEAB Cn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)C3CCCC3)cc2)[C@H]1CO 72321507 AYIUWGHCCVNJJT-WIYYLYMNSA-N 412.490 2.010 0 40 HEAB biogenic,in-vitro Cc1nnc(C2CCN(C(=O)C[C@@H]3CSc4nc(C)c(C)c(=O)n43)CC2)s1 77100537 WTYNRFJQJKZOEN-CQSZACIVSA-N 405.549 2.463 0 40 HEAB CC(C)NC(=O)C[C@@H](C)NC(=O)CCc1ncc(-c2ccc(S(C)(=O)=O)cc2)o1 95961482 DJWAJVPXGZCCBD-CQSZACIVSA-N 421.519 2.097 0 40 HEAB CS(=O)(=O)N1CCC(CNC(=O)CCc2ccccc2Br)CC1 96120342 FELBFBRAKMAMOC-UHFFFAOYSA-N 403.342 2.170 0 40 HEAB Cc1ccc(OC[C@@H](C)NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1 219670385 JKBISRJZRJNBHR-OAHLLOKOSA-N 402.472 2.113 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2ccccc2)cc1 222795174 XBXRQGABYTVXNW-UHFFFAOYSA-N 408.545 2.365 0 40 HEAB COc1ccccc1OCCNC(=O)CCCN(c1ccccc1)S(C)(=O)=O 224625227 QTJAYBURBZWUDL-UHFFFAOYSA-N 406.504 2.437 0 40 HEAB CC(=O)N1CCN(C(=O)[C@@H]2C[C@H]3CC[C@@]2(C)C[C@@]32NC(=O)c3ccccc3O2)CC1 253595681 HKHODLOIBLQUOW-YAPKBZITSA-N 411.502 2.022 0 40 HEAB COC(=O)[C@@H]1C=CCN1C(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C[C@@]21NC(=O)c2ccccc2O1 253596408 QVIPMWWLZHLPJR-ZJGLVFBPSA-N 410.470 2.271 0 40 HEAB COc1cc2c(cc1CN1CCC[C@@H](c3n[nH]cc3C(=O)N(C)C)C1)OCCO2 257215466 CQFNVJQLMQHWPW-CQSZACIVSA-N 400.479 2.271 0 40 HEAB O=C(NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCC(O)CC2)CC1)c1ccon1 257288985 PWNCJLRLJLVYGD-FUDKSRODSA-N 413.518 2.103 0 40 HEAB O=c1c(=O)n2c(nn1C1CCCC1)CO[C@@]1(CCN(Cc3ccc(Cl)cc3)C1)C2 306127732 GFTUCFBSYVSXLL-OAQYLSRUSA-N 416.909 2.348 0 40 HEAB COc1ccc(-c2nnc3n(c2=O)CC[C@@]32CCN(Cc3cccnc3OC)C2)cc1 306141896 WJKJBNNIFNETQF-HSZRJFAPSA-N 419.485 2.265 0 40 HEAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N1CCN(C)CC1 408559387 ZMVLUHMWXHUAIT-UHFFFAOYSA-N 409.943 2.397 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N(c2ccccc2)[C@@H]2C=CS(=O)(=O)C2)c1 575421260 ISIXOZOJLPEHLQ-OAHLLOKOSA-N 409.485 2.210 0 40 HEAB O=C(NC[C@@H]1CCn2ncc(C(=O)NCCc3ccsc3)c2C1)c1cccnc1 583621820 WQFDSCOKMDLJHZ-MRXNPFEDSA-N 409.515 2.305 0 40 HEAB CNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 2315936 IVGVUWRHKSRLGL-UHFFFAOYSA-N 411.321 2.429 0 40 HEAB CC[C@](C)(C(=O)NC1CCCC1)N(C(=O)C[C@@H]1NC(=O)NC1=O)c1ccc(C)cc1 2494343 IIGCUMQYEWJQSS-HTAPYJJXSA-N 414.506 2.154 0 40 HEAB Cc1ccc(-n2nnnc2SCC(=O)N2Cc3ccccc3C[C@H]2C(=O)O)c(C)c1 3298210 SCGNXWZOKCQNPO-SFHVURJKSA-N 423.498 2.409 0 40 HEAB CCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1cccc(Cl)c1 4341700 SMROVWNLHCVETG-UHFFFAOYSA-N 405.867 2.240 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@H](C(=O)c2ccc(F)cc2)n2ccccc2=O)CC1 4680001 FKBXDVOEMWMDQD-IBGZPJMESA-N 414.433 2.213 0 40 HEAB Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc1n2CCCN1CCc1ccccc1 5461837 OOFBIHLHQLDVKD-UHFFFAOYSA-N 415.497 2.398 0 40 HEAB O=C(COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(F)c1 5570364 XFWYSMXKMDAFAR-UHFFFAOYSA-N 414.842 2.329 0 40 HEAB O=C(CC[C@@H]1N=C(O)N(CCc2ccccc2)C1=O)NCc1ccc2c(c1)OCO2 8765044 SAORUNZLQMOXHT-KRWDZBQOSA-N 409.442 2.179 0 40 HEAB biogenic O=C1CN(C(=O)COc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)CCN1 9576818 FFRQQHGHTVNTPW-UHFFFAOYSA-N 412.829 2.451 0 40 HEAB COCCNC(=O)Cn1c(CO)cnc1SCc1cccc(C(F)(F)F)c1 9827559 YOXYCGYFFYIKIR-UHFFFAOYSA-N 403.426 2.449 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)C)ccc1OC 10008909 LQMLPTGGQQPTLP-UHFFFAOYSA-N 419.503 2.384 0 40 HEAB Cc1ccc(C(=O)N2CCN(C=O)CC2)cc1S(=O)(=O)Nc1cccc(C)c1C 10112075 FXTODHZMRDTMCY-UHFFFAOYSA-N 415.515 2.327 0 40 HEAB CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(C(=O)OC)Nc3nnnn32)cc1 10232438 HBPAKGPPMGQCEV-INIZCTEOSA-N 411.443 2.458 0 40 HEAB CCn1nc(C)c(C(=O)N2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)c1C 12089429 MLHTUGRHEJNOCN-IBGZPJMESA-N 417.535 2.102 0 40 HEAB COc1ccc([C@H](NC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c2nccn2C)cc1 12558995 ASMYZWATWWHJMQ-NSHGMRRFSA-N 424.501 2.200 0 40 HEAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cccc(-n2cnnn2)c1 12622728 AYMSWJQSPJPIBX-UHFFFAOYSA-N 409.837 2.215 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCc1nc(N)c2ccccc2n1 12768799 BLZMNMSDSNDBRL-SFHVURJKSA-N 414.487 2.258 0 40 HEAB O=C(c1ccccc1NS(=O)(=O)c1cccs1)N1CCN(C(=O)C2CC2)CC1 12773560 XPJUMVWRBNTSFF-UHFFFAOYSA-N 419.528 2.243 0 40 HEAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 12939697 LRRZBEPCRXZMAD-QFIPXVFZSA-N 424.432 2.358 0 40 HEAB COc1ccc(-c2ccc(=O)n(CCNC(=O)NCc3ccccc3)n2)cc1OC 13602802 AMNYYMDFYRJUQO-UHFFFAOYSA-N 408.458 2.427 0 40 HEAB CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H](C)C(=O)c2ccccc2)CC1 13806007 NCJBQWKHDYSKGZ-OAHLLOKOSA-N 409.490 2.114 0 40 HEAB CN1N=C(C(=O)N2CC[C@]3(CCCN(CCC4CCCCC4)C3=O)C2)CCC1=O 15065464 RKZQHOFTEGVYRX-JOCHJYFZSA-N 402.539 2.406 0 40 HEAB Cc1cccc(C)c1NC(=O)C[S@](=O)CC(=O)N1CCN(c2ccccc2)CC1 15935844 FVKYOLLQJWITEP-GDLZYMKVSA-N 413.543 2.339 0 40 HEAB CCOc1ccc(-c2noc(CCn3c(=O)[nH]c4ccccc4c3=O)n2)cc1OC 16844309 WSINOBZISZKILY-UHFFFAOYSA-N 408.414 2.390 0 40 HEAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 18265092 UHAUCIAEIFNMAE-AGIUHOORSA-N 410.902 2.091 0 40 HEAB Cc1cc(C)n2nc(CC(=O)N3CCC[C@H](c4nc(-c5cccnc5)no4)C3)nc2n1 19117371 QDRMYOLZTWDYEH-INIZCTEOSA-N 418.461 2.135 0 40 HEAB CCN1CCN(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)CC1 19527841 XDXZHSRCSBXLMG-UHFFFAOYSA-N 417.531 2.055 0 40 HEAB CN(C)CCN(C)CC(=O)N1C[C@H](c2ccc(Cl)cc2)[C@@H](c2csnn2)C1 19582465 DHCBRJFGLMDEQS-SJORKVTESA-N 407.971 2.395 0 40 HEAB Cn1cnc2ccc(NC(=O)Cn3cc(C(=O)NC4CCCCC4)ccc3=O)cc21 19751649 JQNSAWVIWJFRMJ-UHFFFAOYSA-N 407.474 2.436 0 40 HEAB CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)N[C@@H](C)c2ccccc2)c1 21868999 VFFWJFSOVRNMOG-LSDHHAIUSA-N 404.488 2.408 0 40 HEAB Cc1ccccc1NC(=O)C(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1 22229386 HPELHOMJOIVTTJ-UHFFFAOYSA-N 415.515 2.077 0 40 HEAB CS(=O)(=O)N(CC(=O)N[C@@H]1CCCc2ccccc21)c1ccc2c(c1)OCCO2 22372886 LCDYRBGHKYLTEO-GOSISDBHSA-N 416.499 2.418 0 40 HEAB COc1cccc(CCCNC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)c1 22373061 BLQQQEZHVDLEJN-UHFFFAOYSA-N 412.458 2.488 0 40 HEAB CCN1CCN([C@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NC2CCCCC2)CC1 22460029 TZYWEABBBFIBJV-APWZRJJASA-N 406.596 2.380 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccsc2)N2CCN(C)CC2)cc1F 22766296 YWPYRKSHAQZCAO-SFHVURJKSA-N 404.511 2.239 0 40 HEAB C[C@@H](C(=O)Nc1ccc2c(c1)CCC2)N1CCCN(CC(=O)NC(C)(C)C)CC1 22800133 DENXBJNDHHDCDI-KRWDZBQOSA-N 400.567 2.425 0 40 HEAB C[C@@H](OC(=O)c1n[nH]c2ccccc12)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 23866873 RQAFXAORIFVDND-SECBINFHSA-N 420.347 2.280 0 40 HEAB O=C(NCc1ccncc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 26113091 GUYFNWOKBPFNFR-NRFANRHFSA-N 423.494 2.495 0 40 HEAB O=C(CCN1CCN(C(=O)c2ccc(Cl)cc2)CC1)NC(=O)NC1CCCC1 30004276 POWGHYOZKJVGME-UHFFFAOYSA-N 406.914 2.256 0 40 HEAB C[C@H](NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C)c1ccccc1 32946764 JLHNFLNCDLBYMY-LBPRGKRZSA-N 404.517 2.190 0 40 HEAB Cn1c(C(=O)O)c([C@@H](C(=O)O)N2CCN(Cc3cccnc3)CC2)c2ccccc21 36356870 IFCLIQDHWIZNAZ-FQEVSTJZSA-N 408.458 2.215 0 40 HEAB Cc1cccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)CC2)c1 37210503 LQCSNDYPZKYDOX-CMKODMSKSA-N 407.580 2.242 0 40 HEAB COc1ccc(OC)c(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c1 38772585 CHNVQGVDCZYGJU-UHFFFAOYSA-N 411.455 2.094 0 40 HEAB O=C1COc2ccccc2N1CCC(=O)N1CCC[C@@H]1c1nnc2n1CCCCC2 40080232 FYDLOQNGVSULAK-QGZVFWFLSA-N 409.490 2.484 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NC[C@H]3COCCO3)cc2)c1 40156060 KACKWQDTCXAJPT-SFHVURJKSA-N 404.488 2.249 0 40 HEAB Cc1ccc(C)c2sc(N(C)CC(=O)N3CCN(C(=O)[C@H]4CCCO4)CC3)nc12 70973966 KYPSOFASJRLJMC-MRXNPFEDSA-N 416.547 2.199 0 40 HEAB COc1ccc(-c2ccnc3c(C(=O)N[C@H](C)C(=O)c4nccn4C)cnn23)cc1 72390712 FYLFRFKLJVAADT-CYBMUJFWSA-N 404.430 2.140 0 40 HEAB O=C1[C@H]2ON=C(c3ccc(Br)cc3)[C@H]2C(=O)N1c1ccc2c(c1)OCO2 100890415 HIHMZIVFUFNVPW-ZBFHGGJFSA-N 415.199 2.470 0 40 HEAB C[C@H](Cn1cc(Br)cn1)C(=O)Nn1c(S)nc2ccccc2c1=O 102004026 SPILQNQQAJGVEK-SECBINFHSA-N 408.281 2.051 0 40 HEAB O=C1[C@H]2CCCC[C@H]2C(=O)N1CN1CCN(Cc2nc(-c3cccs3)no2)CC1 102583478 MXAZCMJOSVLWGX-GASCZTMLSA-N 415.519 2.048 0 40 HEAB COc1cccc(CCCNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1 219989463 WXPHWTQBGYQIBJ-UHFFFAOYSA-N 418.515 2.079 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 223988849 ZPHSLULKQZRMRX-UHFFFAOYSA-N 424.906 2.236 0 40 HEAB O=C(Cc1ccc(F)cc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224343601 LMKSFJGAKOZKGX-UHFFFAOYSA-N 406.479 2.348 0 40 HEAB COc1ccc(C(=O)NC[C@H]2CCCO2)cc1CN(C)S(=O)(=O)c1ccccc1 224766982 DEGILFWUTYGZOB-GOSISDBHSA-N 418.515 2.425 0 40 HEAB CC[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1ccc(S(C)(=O)=O)cc1 225424604 AJBBPCGRTQOVMU-SFHVURJKSA-N 424.544 2.222 0 40 HEAB O=C(c1ccc(F)cc1)N1CCC(O)(c2csc(CN3CCOCC3)n2)CC1 225468968 FSHKUBZYRXXFAG-UHFFFAOYSA-N 405.495 2.238 0 40 HEAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)N3CCN(C)CC3)cc2)cc1 225984915 MYLYFWUIJGDXDX-UHFFFAOYSA-N 401.532 2.137 0 40 HEAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)C1CCN(S(C)(=O)=O)CC1 226075725 UDYBIANIGASTNR-LLVKDONJSA-N 401.326 2.398 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)c2ccnc(C)n2)CC1 257271987 NAPVVEYZLWRKKK-MQSCRBSSSA-N 410.518 2.235 0 40 HEAB C[C@H]1CCCN(CCCNC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)C1 260836831 AAAQDQHDVUSGHM-LSDHHAIUSA-N 417.522 2.358 0 40 HEAB COCCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O 408627910 RJUGFQMAWLOKMA-UHFFFAOYSA-N 419.503 2.101 0 40 HEAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408654489 GURKULNPVRHIGU-NUTGUDPMSA-N 416.861 2.326 0 40 HEAB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OC 409196347 ZEJXAZZQCQMZFA-UXBLZVDNSA-N 402.188 2.221 0 40 HEAB C[C@@H]1C[C@@H]1N1C[C@@H](NC(=O)C2CCN(c3ccc4cccc(O)c4n3)CC2)CC1=O 509111252 XCZKOJRJIVWKTR-JLSDUUJJSA-N 408.502 2.282 0 40 HEAB CCn1c(O)nc2cc(C(=O)N[C@H]3CCN(C(=O)Nc4ccccc4)C3)ccc2c1=O 512928178 DVLXAOHNMOJGQT-INIZCTEOSA-N 421.457 2.158 0 40 HEAB CCOC(=O)[C@]12CCCN(C(=O)c3cn(C)nc3C(F)F)C[C@H]1CN(C(C)C)C2 585108092 WSKVZSSFIUBQSW-XOBRGWDASA-N 412.481 2.483 0 40 HEAB CS(=O)(=O)N1CCC[C@H](c2nnc3sc(Cc4c[nH]c5ccccc45)nn23)C1 1505838416 AFGUTWWPBYDGLK-LBPRGKRZSA-N 416.532 2.397 0 40 HEAB COc1ccc(C(=O)N2CCC3(CC2)CC(C(=O)NC2CCC2)=NO3)c(OC)c1 1565555707 FYPVXEWKXWOEGN-UHFFFAOYSA-N 401.463 2.124 0 40 HEAB Cn1nccc1-c1ccc(CNC(=O)C(=O)Nc2cccc(N3CCCCC3=O)c2)o1 1888987343 WSQMHPBGRGMUTM-UHFFFAOYSA-N 421.457 2.452 0 40 HEAB Cc1cc([C@@H]2c3c(n(C)c(=O)n(C)c3=O)N=C3c4ccccc4C(=O)[C@@H]32)cc(C)c1O 822822 OCDPRNTWJSITFA-DLBZAZTESA-N 415.449 2.485 0 40 HEAB COc1cccc(NC(=O)CSc2nnnn2-c2cc(OC)cc(OC)c2)c1 932260 GIRIPSPENFFFFL-UHFFFAOYSA-N 401.448 2.419 0 40 HEAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 3299390 CGFGAUSKDDFACS-KRXBUXKQSA-N 416.455 2.088 0 40 HEAB Cc1cc(I)ccc1NC(=O)CSc1nc(N)cc(N)n1 3605764 XBAUOAPLYBUVQC-UHFFFAOYSA-N 415.260 2.285 0 40 HEAB COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(C)ccc3O)=C2)cc1 6800297 BHDCDXMHAKXUHA-UHFFFAOYSA-N 401.444 2.211 0 40 HEAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1sc2ccccc2c1Cl 6851003 UGYJXGKGWKRICL-NSHDSACASA-N 414.936 2.320 0 40 HEAB CCOC(=O)C1CCN(C(=O)CCc2ccc(S(=O)(=O)NC(C)(C)C)cc2)CC1 6954607 NLGNHKWVHBNSSS-UHFFFAOYSA-N 424.563 2.498 0 40 HEAB C[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 7538388 FMQYAJGAZCNKLA-XJKSGUPXSA-N 420.560 2.271 0 40 HEAB O=C(C1=Cc2ccccc2OC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 7921836 ULDXJQCDSGFOJD-UHFFFAOYSA-N 402.447 2.135 0 40 HEAB C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N(C)Cc1ccccc1N1CCOCC1 8159853 LKGDHHXTSLSYGI-OAHLLOKOSA-N 409.490 2.152 0 40 HEAB CNC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](CC(C)C)(c3ccccc3)C2=O)cc1 8734120 NMQLZTLLBAOQPE-QHCPKHFHSA-N 422.485 2.478 0 40 HEAB CC(=O)N[C@H]1[C@H](Oc2ccccc2Cl)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O 8765276 MJADHBWXMYTWOV-UCGFNCKJSA-N 419.861 2.424 0 40 HEAB biogenic CCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)NCC)c1 10008936 MNOGEWLIGKBZEU-UHFFFAOYSA-N 419.503 2.386 0 40 HEAB COc1ccc(Cn2c(=O)c3c(nc(-n4nc(C)cc4C)n3C(C)C)n(C)c2=O)cc1 11613341 MUTWNJYWPRKFJX-UHFFFAOYSA-N 422.489 2.337 0 40 HEAB O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1cc(Cl)ccc1-n1cncn1 13038599 NOHWGASSOGECET-UHFFFAOYSA-N 424.892 2.317 0 40 HEAB COc1ccc(-c2nc3s/c(=C\c4ccc(OC(C)=O)c(OC)c4)c(=O)n3n2)cc1 13426861 YMWQDGPLZWHSRK-WQRHYEAKSA-N 423.450 2.308 0 40 HEAB COC(=O)C1CCN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)CC1 13668875 ADSPZFFVMLGLFT-UHFFFAOYSA-N 404.488 2.017 0 40 HEAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)NCC(=O)Nc1ccc(F)cc1 17306164 DOXYWHNAURHSIO-OAHLLOKOSA-N 410.453 2.154 0 40 HEAB NC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)[C@@H]2CCC(=O)N2)C1 19348256 NZWRRUGHBAFAGE-JTSKRJEESA-N 411.527 2.330 0 40 HEAB C[C@H]1Oc2ccc(NC(=O)C(C)(C)NS(=O)(=O)c3cccs3)cc2NC1=O 19462080 KFRFGRYLMPYNST-SNVBAGLBSA-N 409.489 2.163 0 40 HEAB CN(C)c1ncc(CN2CCO[C@H](c3ccc(-c4cccc(C(N)=O)c4)cn3)C2)cn1 19692497 UUUULJIUEZVFIR-NRFANRHFSA-N 418.501 2.277 0 40 HEAB CNc1nc(C2CCN(S(=O)(=O)c3ccccc3)CC2)nc2c1CCN(C)C2 19710939 NBKABTDSMAYCQV-UHFFFAOYSA-N 401.536 2.075 0 40 HEAB CCOC(=O)C1CCN(CN2C(=O)C3(OCC(C)(C)CO3)c3ccccc32)CC1 19831317 BGDUAOQQIAHVQP-UHFFFAOYSA-N 402.491 2.492 0 40 HEAB CN1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)Cc2ccccc2)CC1 20470086 HSTVRTNVIHHHNS-UHFFFAOYSA-N 403.486 2.441 0 40 HEAB Cc1cc(O[C@@H](C)C(=O)NCCCN2CCOCC2)c2c3c(c(=O)oc2c1)CCC3 20548138 IZMDSNSOVOOOEJ-INIZCTEOSA-N 414.502 2.196 0 40 HEAB COc1ccc(NC(=O)Cc2csc3nc(C)cn23)cc1S(=O)(=O)N(C)C 25050542 YSDARULHGLBKRI-UHFFFAOYSA-N 408.505 2.144 0 40 HEAB CCOc1cc(CN(C)C(=O)[C@H]2CCCCN2S(C)(=O)=O)ccc1OC(F)F 33080847 NBOQFXYGIDPEMR-CQSZACIVSA-N 420.478 2.459 0 40 HEAB COc1ccc(CCN2CC3=C(C2=O)[C@@H](c2ccc(O)c(OC)c2)NC(=O)N3)cc1 35590324 SIJFIACEKYOQPQ-HXUWFJFHSA-N 409.442 2.102 0 40 HEAB O=C(CN1CCC[C@@H](C(=O)Nc2nncs2)C1)Nc1ccnn1C1CCCC1 40151471 KBIHHUQOQDCGPK-CYBMUJFWSA-N 403.512 2.139 0 40 HEAB COCCCn1c(=O)c2ccccc2n(CC(=O)N[C@H](C)CCc2ccccc2)c1=O 44841034 RFBWWLNTNWLMQV-GOSISDBHSA-N 423.513 2.337 0 40 HEAB Cc1ccn(-c2cccc(C(=O)N3CCN(CC(=O)NCc4ccccc4)CC3)c2)n1 58015786 TUZGHMPQSANZEC-UHFFFAOYSA-N 417.513 2.255 0 40 HEAB COc1ccc(Br)cc1[C@@H]1NC(=O)N(CC(=O)N2CCC[C@H](C)C2)C1=O 72307061 QSKXWVUTJURPPU-ZBEGNZNMSA-N 424.295 2.309 0 40 HEAB CCCn1ncc(C(=O)N2CCC[C@@H]([C@H]3Nc4ccccc4S(=O)(=O)N3)C2)c1C 72342544 IEZDYDGWOUDKIA-BEFAXECRSA-N 417.535 2.184 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCn2cnc3c(C)cccc3c2=O)c1 89689047 QGIHNQPKVLDLNL-UHFFFAOYSA-N 423.425 2.307 0 40 HEAB CN(CCOc1ccc(Br)cc1)C(=O)CN1CCC[C@@H](CC(=O)O)C1 95428076 YMRPBWYOVRGVMI-AWEZNQCLSA-N 413.312 2.473 0 40 HEAB O=S(=O)(Cc1noc2ccccc12)NC[C@H](c1ccc(F)cc1)N1CCOCC1 95469263 FHOYAAIOCLADTO-LJQANCHMSA-N 419.478 2.460 0 40 HEAB CCS(=O)(=O)C[C@H](C)N(C)Cc1csc(-c2ccc(S(C)(=O)=O)cc2)n1 95959085 AJVWYJGCSXYXGY-ZDUSSCGKSA-N 416.590 2.469 0 40 HEAB CSCC[C@H](NC(=O)[C@@H]1CCCN(c2ncccn2)C1)c1nnc2ccccn12 96116594 NLQGEFPMTIRYKR-CVEARBPZSA-N 411.535 2.346 0 40 HEAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1 96118753 MUSGGDXDSQCGME-JSGCOSHPSA-N 401.492 2.227 0 40 HEAB CS(=O)(=O)[C@@](Br)(I)[C@H](O)c1ccc(F)cc1 96521004 FXSBWGXGGJXTOI-BDAKNGLRSA-N 423.041 2.387 0 40 HEAB COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@H]1C[C@H]3C(=O)NCCCN(C)C)NC2=O 100181666 JOTYETFAAWLRLI-HIMJEHTPSA-N 401.507 2.018 0 40 HEAB COC(=O)Cn1/c(=N/C(=O)[C@@H]2COc3ccccc3O2)sc2cc(OC)ccc21 100877104 FJSFTKGHYJRFKZ-JHBCHSCWSA-N 414.439 2.152 0 40 HEAB CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)NC(=O)N[C@H]1CCCC[C@@H]1C 104371562 FVWWRYTVTZGPBE-ZYFLZRNESA-N 401.463 2.111 0 40 HEAB Cc1ccc(Oc2cccc(C(=O)NCc3ccnc(N4CCOCC4)n3)c2)nn1 211102099 WGKOHHYANZJXIJ-UHFFFAOYSA-N 406.446 2.134 0 40 HEAB Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)[C@@]2(N)C(=O)O)cc1 218231214 RYCVXSMFKBBOER-INMHGKMJSA-N 410.289 2.479 0 40 HEAB Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1N(C)S(C)(=O)=O 222472806 SIZJSZJROVDUBU-UHFFFAOYSA-N 405.495 2.492 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCc1ccc2c(c1)OCCO2 222641456 FPKBESGIYDJXHU-UHFFFAOYSA-N 416.499 2.230 0 40 HEAB COc1ccc(CN(C)C(=O)CN(Cc2ccccc2F)S(C)(=O)=O)cc1OC 224649692 KFYRJLGJJXMXCW-UHFFFAOYSA-N 424.494 2.263 0 40 HEAB CC(C)Sc1nnc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)s1 225162445 WKCFVCWKMYJOJZ-UHFFFAOYSA-N 400.551 2.439 0 40 HEAB CCn1c(CNC(=O)[C@@H]2[C@@H]3C(=O)N(C4CCCC4)C[C@@]34C=C[C@H]2O4)nc2ccccc21 249702194 YYHWMHOGGVXDOB-QUFILJBYSA-N 420.513 2.397 0 40 HEAB Cc1cc(N2CC[C@@](O)(CNC(=O)c3ccc(CN4CCCCC4)cc3)C2)ncn1 257282723 OUZSDTQWLVCWSH-HSZRJFAPSA-N 409.534 2.142 0 40 HEAB CN(C[C@]1(O)CCCN(c2ccnc3cccnc23)C1)C(=O)CC(C)(C)CC(=O)O 257340821 ZHQLSJLNULCMIE-JOCHJYFZSA-N 414.506 2.311 0 40 HEAB O=C(C1CC1)N1C[C@@H](c2cccnc2)[C@]2(C1)OCCN(Cc1ccc(F)cc1)C2=O 306135021 OFBAOVUGJQTDCN-REWPJTCUSA-N 409.461 2.354 0 40 HEAB COc1ccc(-c2cnc3c(N4CCN(Cc5cnn(C)c5)CC4)nccn23)cc1 306141847 WHYHBJFWQCSMFP-UHFFFAOYSA-N 403.490 2.461 0 40 HEAB C[C@@H](Oc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1)C(=O)N1CCOCC1 408596115 RGFMWRLPHFLMSF-QGZVFWFLSA-N 422.547 2.482 0 40 HEAB COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2C)cc1 409150142 AKRWFACUQBDIMB-UHFFFAOYSA-N 411.487 2.485 0 40 HEAB O=C(Cn1ccc(NC(=O)C2(c3ccc(F)cc3F)CCC2)n1)N1CCOCC1 538521876 SYLIRSGYGRDMPI-UHFFFAOYSA-N 404.417 2.081 0 40 HEAB C1CC2(CCO1)C[C@@H]2CN=c1[nH]c2c(c(=NC[C@@H]3CC34CCOCC4)[nH]1)SCC2 553542267 ALFGWPSHXODRET-JKSUJKDBSA-N 416.591 2.426 0 40 HEAB Cc1ccc(OCC(=O)N2CCC3(CC2)CO[C@@H](CN2CCC[C@@H](O)C2)C3)cc1 585104839 UCSCGMGEPVRNBP-TZIWHRDSSA-N 402.535 2.228 0 40 HEAB CNC(=O)[C@H]1CN(C(=O)C2(c3ccccc3)CCOCC2)CCN1Cc1ccccc1 585261713 ADRWVHNEUIYYEE-JOCHJYFZSA-N 421.541 2.194 0 40 HEAB C[C@H](NC(=O)N1CCO[C@@H](c2cccc(F)c2)C1)c1ccc(S(N)(=O)=O)cc1 589657404 RYIXKZYPROICNU-SCLBCKFNSA-N 407.467 2.317 0 40 HEAB Cc1noc(C(C)(C)NC(=O)[C@@H]2CCC[C@@H](C(=O)NC(C)(C)c3nc(C)no3)C2)n1 671907741 PBRIVGRAMVKPSQ-ZIAGYGMSSA-N 418.498 2.279 0 40 HEAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 3249547 NIFDBORMGPLQFI-HOTGVXAUSA-N 408.520 2.417 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2)cc1 3558797 XBTFEHIQWSVNKJ-UHFFFAOYSA-N 408.501 2.072 0 40 HEAB COc1cc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)ccc1OC(F)F 4369583 YRGIGDUOUHISNG-UHFFFAOYSA-N 406.341 2.439 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)[C@@H]2c2ccccc2)cc1 4680793 PUINCGZEIJHUKO-FQEVSTJZSA-N 415.515 2.452 0 40 HEAB CC1CCN(C(=O)CSc2nc3ccccc3n2CC(=O)N2CCOCC2)CC1 4859241 PIKLJKMVFRCOFT-UHFFFAOYSA-N 416.547 2.246 0 40 HEAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2=O)cc1Cl 4998717 PSINLHAMYJXISD-LBPRGKRZSA-N 407.879 2.287 0 40 HEAB COc1cccc(C(=O)Nc2nnc(-c3ccc(S(C)(=O)=O)cc3)o2)c1OC 5240673 FRGSRYZWSMOZHN-UHFFFAOYSA-N 403.416 2.410 0 40 HEAB CCCCNC(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O 6105435 MCFCOOLQJUBXAL-UHFFFAOYSA-N 423.517 2.439 0 40 HEAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)NCCC1=CCCCC1)C2=O 6368178 DKDCVSJMMLRBNP-YCRPNKLZSA-N 405.495 2.037 0 40 HEAB COc1cc(/C=C2/C(=O)N(C)c3ccccc32)ccc1OCC(=O)N1CCOCC1 6787262 OOPXSWPDLQKWFH-QGOAFFKASA-N 408.454 2.450 0 40 HEAB O=C(COc1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 7595161 BWEUOGZQPYJJDV-UHFFFAOYSA-N 414.527 2.477 0 40 HEAB Cc1ccc(S(=O)(=O)NC[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1C 9037596 YGQLVSJOPJIQDC-HNNXBMFYSA-N 402.472 2.364 0 40 HEAB CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C(=O)N[C@@H]2C[C@H](C)CC(C)(C)C2)n1 9037669 ZVOVIBLMSHFQGQ-SWLSCSKDSA-N 414.510 2.096 0 40 HEAB Nn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1n[nH]c2c1CCC2 9110337 QWHVEIIRVINPIV-UHFFFAOYSA-N 407.862 2.394 0 40 HEAB Cc1nnc(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2)s1 9156918 UQNMAUUYKDVBPY-UHFFFAOYSA-N 420.907 2.436 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1 9954315 KBVGDIIMYLTMND-FQEVSTJZSA-N 416.499 2.058 0 40 HEAB C/C=C/Cn1c(=O)c2c(nc3n2CC(C)=NN3C/C=C/c2ccccc2)n(C)c1=O 10336953 OKZCHSBRZSCHFY-OWZSENBOSA-N 404.474 2.382 0 40 HEAB CCOc1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)cc1 11858286 QOXWVEGYUYLJLJ-UHFFFAOYSA-N 424.500 2.261 0 40 HEAB O=C1CN(CCc2cccs2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 12002462 DUDJAHTUEYGCPO-SJORKVTESA-N 410.948 2.458 0 40 HEAB O=C(Cc1csc(NC(=O)c2ccc(=O)[nH]c2)n1)Nc1ccc2c(c1)OCCO2 12440062 ORFPUQIZJJUHGK-UHFFFAOYSA-N 412.427 2.036 0 40 HEAB COc1ccc([C@H](CNC(=O)CN2CCC[C@@H]2C(N)=O)c2c[nH]c3ccccc23)cc1 12911395 QURYLMGXIKTLDF-SIKLNZKXSA-N 420.513 2.374 0 40 HEAB O=C(Cn1c(SCC(=O)N2CCOCC2)nc2ccccc21)NCc1ccccc1 13082934 APOYSYGITGPYSG-UHFFFAOYSA-N 424.526 2.304 0 40 HEAB COC(=O)Cn1/c(=N\C(=O)Cc2cccs2)sc2cc(C(=O)OC)ccc21 13310581 ATZMSSBWAOSPQG-VHEBQXMUSA-N 404.469 2.394 0 40 HEAB CCOC(=O)N1CCN(C(=O)/C(=C\c2ccc(OC)cc2)n2ccccc2=O)CC1 13940585 VPFMGYHYVWVIKJ-KNTRCKAVSA-N 411.458 2.156 0 40 HEAB C[C@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1cn(CC(=O)NC2CCCC2)c2ccccc12 19576003 ITTPTAWQLMVISR-IOMROCGXSA-N 410.562 2.339 0 40 HEAB CNc1nc(C2CCN(C(=O)Cc3ccccc3)CC2)nc2c1CCN(C(C)=O)C2 19707058 HZEPMHZMJCJSEB-UHFFFAOYSA-N 407.518 2.372 0 40 HEAB COc1ccccc1CNc1nc(Cn2nc(OC)c3ccccc3c2=O)cc(=O)[nH]1 19717536 QYGQDRXGBBNMAN-UHFFFAOYSA-N 419.441 2.157 0 40 HEAB COCC(=O)N1CCC[C@@H]1c1nc(C)c2c(n1)N(Cc1ccccc1OC)C(=O)C2 19739834 PKNJINQUUQDWQQ-QGZVFWFLSA-N 410.474 2.193 0 40 HEAB CN(C)S(=O)(=O)N(CC(=O)NCCSCc1ccco1)c1ccc(F)cc1 20245214 DUAAVZYPQGPANQ-UHFFFAOYSA-N 415.512 2.081 0 40 HEAB CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCN3CCOCC3)c12 20546980 HTFKSLUNDSZHDO-UHFFFAOYSA-N 402.491 2.271 0 40 HEAB COC(=O)c1nnsc1NC(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 20733527 INQHSJSBYCZABX-QMMMGPOBSA-N 414.365 2.335 0 40 HEAB C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCc2ccccc21 21278704 DMDNMUPAUKZUAW-AWEZNQCLSA-N 402.472 2.104 0 40 HEAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1 30863047 BSWWQFXMXGJPOX-CQSZACIVSA-N 409.483 2.325 0 40 HEAB COC(=O)c1cccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c1 30946577 QVKCLLQEZMXYIY-KRWDZBQOSA-N 404.444 2.029 0 40 HEAB C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CCCN2C(=O)c3ccccc3C2=O)C1=O 30972302 FQTJFHUOOWDPBS-OAQYLSRUSA-N 413.380 2.418 0 40 HEAB O=C([C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1)N1CCCC1 35361590 DBHJCSFBDSRAOC-LJQANCHMSA-N 419.572 2.418 0 40 HEAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)N3CCCC3)c2=O)cc1 57428122 YIGJDUMIZIRFOC-UHFFFAOYSA-N 413.499 2.294 0 40 HEAB O=S(=O)(NC[C@@H](c1cccc(F)c1)N1CCOCC1)c1ccc(F)cc1F 60131928 VQUVURDCLJAPMO-KRWDZBQOSA-N 400.422 2.456 0 40 HEAB O=C(CCn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc(-c2nc(C3CC3)n[nH]2)cc1 69514084 FKQLJBLFPLWTKI-UHFFFAOYSA-N 416.441 2.381 0 40 HEAB COc1ccc(NC(=O)C2(NC(=O)[C@H]3CC(=O)N(C(C)C)C3)CCCC2)cc1OC 72310324 GIPDLWATYMMVSR-HNNXBMFYSA-N 417.506 2.328 0 40 HEAB CS(=O)(=O)c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(C(=O)c2ccncc2)C1 72335802 HYSQAIUVBZJEQF-QGZVFWFLSA-N 423.498 2.357 0 40 HEAB CCOc1ncc(C2(O)CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c(OCC)n1 72337552 KPRGTJBZHBVRQQ-UHFFFAOYSA-N 415.446 2.127 0 40 HEAB O=C1NCCC[C@H]1NC(=O)C1(Cc2cc(-c3ccc(F)cc3F)no2)CCOCC1 72394566 XKSGCKFKDMPTQP-QGZVFWFLSA-N 419.428 2.354 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)NC[C@](O)(c2ccccc2)C(F)(F)F)cc1 77200859 WBOWZBICOGNJBW-INIZCTEOSA-N 403.378 2.202 0 40 HEAB COc1cccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(C)(=O)=O)c1 79112504 WSFJCEBLHRSBBZ-SFHVURJKSA-N 423.516 2.177 0 40 HEAB Cc1cnn(-c2ccc(S(N)(=O)=O)cc2NS(=O)(=O)c2ccc(C)c(C)c2)c1 89643287 LSXUSUGDZNLOHC-UHFFFAOYSA-N 420.516 2.246 0 40 HEAB O=C(Nc1ccc(N2CCOCC2)c(F)c1)NC1CCN([C@H]2CCC[C@H]2O)CC1 97019239 VBIVQYTUXDYIIL-VQTJNVASSA-N 406.502 2.162 0 40 HEAB Cc1nc2[nH]cc(C(=O)N3CCC(COc4ccc(Cl)cc4)CC3)c(=O)n2n1 100772592 CGJVHRQSKDREQB-UHFFFAOYSA-N 401.854 2.311 0 40 HEAB O=C(c1ccc(F)cc1)N1CCC(N[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1 101163661 AEORPUMGHKMWSD-LJQANCHMSA-N 413.424 2.491 0 40 HEAB O=C1CN(Cc2ccccc2F)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 104187263 AFKAGCVTWPIFIU-MSOLQXFVSA-N 408.882 2.494 0 40 HEAB O=C(c1c[nH]nc1[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCCC1 257302707 SDYRPCMJOLPHNX-CQSZACIVSA-N 406.483 2.353 0 40 HEAB Cc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)cc1C 260903553 PLSBTCKZZCAZFZ-KRWDZBQOSA-N 404.488 2.026 0 40 HEAB COc1cccc(-c2cnc3c(N4CCN(C(=O)c5ccnn5C)CC4)nccn23)c1 306134864 OAEAGFJKKXDBEI-UHFFFAOYSA-N 417.473 2.101 0 40 HEAB COc1ncccc1CN1C[C@H]2Cc3nnc(C(=O)Nc4ccccc4)n3C[C@@H]2C1 306134896 OAXNZVPTDXQVMK-SJORKVTESA-N 404.474 2.238 0 40 HEAB O=S1(=O)c2cccnc2O[C@H]2CN(Cc3ccncc3)C[C@H]2N1Cc1ccccc1 306141661 WDEXTHSVLOXMHB-UXHICEINSA-N 422.510 2.313 0 40 HEAB COC(=O)c1ccccc1NC(=O)CNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1 408550146 AEJZODYFOCIHBR-UHFFFAOYSA-N 423.347 2.185 0 40 HEAB COc1ccc(-c2csc(NC(=S)NC3=CCS(=O)(=O)C3)n2)cc1OC 575423260 OUJLJFXKDRFHLX-UHFFFAOYSA-N 411.530 2.426 0 40 HEAB C[C@@H](C(=O)N1CCC[C@H](n2ncc(N3CCC(O)CC3)cc2=O)C1)c1ccccc1 583621953 YJGBCTQTAAUDNY-MJGOQNOKSA-N 410.518 2.172 0 40 HEAB CC[C@@H]1N(C(=O)c2cccn(C)c2=O)CCC[C@]12CCC(=O)N2Cc1ccncc1 585103999 IDKCQDBJDPCIRX-CVDCTZTESA-N 408.502 2.356 0 40 HEAB CC(C)(C)Cc1nc2cc(NC(=O)CCn3cc(S(N)(=O)=O)cn3)ccc2o1 595503599 CBTMNMCKVBZHKW-UHFFFAOYSA-N 405.480 2.289 0 40 HEAB Cc1cc(C)n(-c2cc(OCC3CCN(c4ncnc5[nH]cnc45)CC3)ncn2)n1 1775970109 BNAUUYZTTAKHTH-UHFFFAOYSA-N 405.466 2.241 0 40 HEAB Cc1c(Cl)cccc1NC(=O)C(=O)NCC1(N2CCSCC2)CCOCC1 1888918255 OPEFLUJZKIVRHU-UHFFFAOYSA-N 411.955 2.301 0 40 HEAB CN(c1ncccc1C(F)(F)F)[C@@H]1CCCN(S(=O)(=O)c2cn(C)cn2)C1 1889175172 ISHXTSBSXFWQFQ-GFCCVEGCSA-N 403.430 2.123 0 40 HEAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2nnnn2-c2ccccc2)CC1 2623768 UTPDANCIYPHPDL-UHFFFAOYSA-N 420.498 2.326 0 40 HEAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)NC1CCCC1 4144395 MTHYGMBTWPZOCM-UHFFFAOYSA-N 414.911 2.340 0 40 HEAB O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2oc3ccccc3c21)NC[C@@H]1CCCO1 4358997 NKLKXSRCUAEUOJ-INIZCTEOSA-N 419.437 2.194 0 40 HEAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1nc2ccccc2c(=O)[nH]1 5355079 BGIQWHNWFBMVDE-GFCCVEGCSA-N 401.444 2.091 0 40 HEAB COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)c3cnccn3)n2)c1 5469326 MFLLWDZZBZMIBZ-UHFFFAOYSA-N 400.416 2.413 0 40 HEAB CCn1nc(C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O 6144970 FMRXSSKKZWEMQL-UHFFFAOYSA-N 414.487 2.227 0 40 HEAB CN(C)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 6606492 FZXOYVWLBBPTEI-UHFFFAOYSA-N 417.531 2.345 0 40 HEAB Cc1cccc(C)c1OC[C@H](O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O 7206533 PFMKDTQLZDVLKB-OPAMFIHVSA-N 412.442 2.239 0 40 HEAB COC(=O)C1CCN(C(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)CC1 10542033 YWSDPCSXTHZEKS-UHFFFAOYSA-N 423.318 2.171 0 40 HEAB Cn1cnnc1Sc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1 12520857 KFWQDYQRFAXXGO-UHFFFAOYSA-N 401.473 2.262 0 40 HEAB CN(Cc1ccco1)C(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C 12603028 TYOPGBVXRWOEOS-UHFFFAOYSA-N 404.492 2.008 0 40 HEAB CC(C)N(C(=O)CSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1)C(C)C 12811945 XWCVGDMBOBPFCK-UHFFFAOYSA-N 417.535 2.430 0 40 HEAB CC(=O)N[C@H]1[C@H](Oc2ccc(Cl)cc2Cl)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1O 12902448 HMPPVFBSLHSKFR-OXGONZEZSA-N 406.262 2.114 0 40 HEAB biogenic Cc1ccc(C(=O)CCC(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)s1 12904414 NXLIAYYEQXPQKV-LBPRGKRZSA-N 424.500 2.237 0 40 HEAB Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O 12937842 AWXRNNGLQKOZOA-OAHLLOKOSA-N 415.515 2.383 0 40 HEAB CN(C)C(=O)c1ccc(NC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)cc1 12993605 HFQHMGGZBRJVKQ-UHFFFAOYSA-N 406.442 2.276 0 40 HEAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN(C)C)c2ccc(F)cc2)cc1 13669889 SCKNTFULUNVPIJ-UHFFFAOYSA-N 423.510 2.098 0 40 HEAB CN(C)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(C3CCCCC3)C2=O)cc1 14141100 KJIMJDJCFXPCKD-OAQYLSRUSA-N 400.479 2.218 0 40 HEAB NC(=O)Cc1csc(NC(=O)c2ccc(=O)n(Cc3ccccc3Cl)c2)n1 14162415 AVUPGTVOUQJHFL-UHFFFAOYSA-N 402.863 2.287 0 40 HEAB NC(=O)[C@H]1CN(C(=O)c2ccc(Cn3nnc4ccccc43)cc2)c2ccccc2O1 14181071 UAEWZFNITRUBPZ-OAQYLSRUSA-N 413.437 2.373 0 40 HEAB Cc1cccc(-c2ccc(C[C@H]3CN(C(=O)[C@H]4CC(=O)N(C)C4)CCNC3=O)cc2)c1 19235384 MVSKBUOJBMYSEZ-VXKWHMMOSA-N 419.525 2.257 0 40 HEAB C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)CN(C(=O)Cc2ccc4[nH]cnc4c2)CC3)C1 19654701 PQMOYKYJNRGHHH-AWEZNQCLSA-N 406.490 2.010 0 40 HEAB O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)N1CCN(c2ccccn2)CC1 20531670 FJFZXSVEBYKXJX-UHFFFAOYSA-N 422.441 2.331 0 40 HEAB COc1ccc(CCNC(=O)C[C@H]2CSc3nc4c(c(=O)n32)CCC4)cc1OC 22768882 PXSZGUUXOLFOGI-AWEZNQCLSA-N 415.515 2.145 0 40 HEAB CN(C)[C@H](CNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)Cc1ccccc1 24551720 MJXCDTOUIOPLSU-HKUYNNGSSA-N 409.486 2.057 0 40 HEAB CN(C)[C@@H](CNC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1ccsc1 25330768 PFXWOFPTQXRQCR-SFHVURJKSA-N 407.561 2.493 0 40 HEAB CCOC(=O)N1CCN(C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@@H](C)[C@@]4(C)[C@H](O)[C@@H]32)CC1 26772187 PGYFRFCVPWSCKX-BODURUDLSA-N 406.523 2.046 0 40 HEAB biogenic Cc1csc(=O)n1CCC(=O)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 30780815 APMSHTGCORLIBJ-UHFFFAOYSA-N 415.471 2.466 0 40 HEAB CN1CCc2nc(NC(=O)CN(C)S(=O)(=O)/C=C/c3ccccc3)sc2C1 32717083 DIPXQIWSYSNTCV-PKNBQFBNSA-N 406.533 2.002 0 40 HEAB Cc1nccn1Cc1cccc(CNC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 32809842 HQMFASOKDIBMTQ-PMACEKPBSA-N 406.486 2.197 0 40 HEAB CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(Cl)cc3)c2)CC1 35683305 GAPZVFSRHPBADK-UHFFFAOYSA-N 407.923 2.206 0 40 HEAB Cc1ccccc1OCCN(C)C(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O 40153174 FLXVAFPEVICAMJ-UHFFFAOYSA-N 414.483 2.453 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)CCN2CCC[C@H]2c2ccsc2)cc1 40154238 SSQNWPPTKHPCNA-SFHVURJKSA-N 407.561 2.281 0 40 HEAB CC[C@@H](C)NC(=O)c1cccc(CNC(=O)CCn2nnc3ccccc3c2=O)c1 48324618 QRARWYLNOANINW-OAHLLOKOSA-N 407.474 2.026 0 40 HEAB COC(=O)c1cccc(NC(=O)Cn2nc3c(Oc4ccccc4)nccn3c2=O)c1 49008222 SFWMENRZHPVBBI-UHFFFAOYSA-N 419.397 2.109 0 40 HEAB CCNC(=O)NC(=O)[C@H](c1ccccc1)N1CCC(NC(=O)c2ccccc2)CC1 57891733 XMOPIQSKRGEAFH-FQEVSTJZSA-N 408.502 2.468 0 40 HEAB COc1cccc(NC(=O)Cn2cc(S(=O)(=O)N3CCCCCC3)ccc2=O)c1 65237461 UKWUBVLXSRGQDQ-UHFFFAOYSA-N 419.503 2.060 0 40 HEAB CCCCc1nnc(NC(=O)[C@@H](C)NC(=O)N2CCN(c3ccccn3)CC2)s1 71328765 IBURXWXNKLNPEJ-CQSZACIVSA-N 417.539 2.135 0 40 HEAB C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2coc4ccccc4c2=O)C3)C[C@@H](C)O1 72335580 QWDKNMLYYNCKCZ-HUUCEWRRSA-N 422.485 2.048 0 40 HEAB Cc1nc(C2CCN(C(=O)Cc3c(C)n[nH]c3C)CC2)nc(N2CCOCC2)c1C 72337201 NQAZNSFISQSYPG-UHFFFAOYSA-N 412.538 2.219 0 40 HEAB COC(=O)c1nc(NC(=O)Cn2nnc3ccccc3c2=O)sc1-c1ccccc1 72401196 XPHCKQLPZPCWGL-UHFFFAOYSA-N 421.438 2.340 0 40 HEAB Cc1cccc2c(N3CCN([C@H]4CCCN(C5CCOCC5)C4=O)CC3)ncnc12 95999450 PPKPRWPZHMBXRU-FQEVSTJZSA-N 409.534 2.230 0 40 HEAB CN(C)C(=O)[C@]12CCCN(C(=O)Nc3ccccc3)C[C@H]1CN(c1ncccn1)C2 96251201 CGPAXYMXRBDGAG-JTSKRJEESA-N 408.506 2.315 0 40 HEAB Cn1c(=O)c2ccc([C@H]3CC[C@H](CNC(=O)Cc4ccccc4)CC3)nc2n(C)c1=O 100707133 GUIUOEJWYGTZLJ-HDICACEKSA-N 420.513 2.265 0 40 HEAB CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)N1C[C@@H](C)O[C@H](C)C1 108830399 IGWYROCOYDHIOF-BMGDNIKJSA-N 404.507 2.399 0 40 HEAB Cc1cc(C(=O)NCc2nc(-c3cccs3)no2)ccc1N(C)S(C)(=O)=O 222486555 RXVAJMKRSMULKX-UHFFFAOYSA-N 406.489 2.432 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)NCc2cccc(CN3CCCC3)c2)ccc1OC 224617016 NYAQDKDSJULIBF-UHFFFAOYSA-N 417.531 2.129 0 40 HEAB COc1cccc(OCCNC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c1 225153588 KZKAQODETRKPHW-HNNXBMFYSA-N 422.503 2.054 0 40 HEAB CCn1cc(CN2C[C@@H](c3cn(C(C)C)cn3)[C@]3(CCN(CCOC)C3=O)C2)cn1 306131463 KFHHDUKEZGUQSN-UGKGYDQZSA-N 414.554 2.145 0 40 HEAB CCn1cc(Cl)c(C(=O)NCCn2cc(-c3nc(-c4cccs4)no3)nn2)n1 390827869 LIUWBZZMIQMNOY-UHFFFAOYSA-N 418.870 2.356 0 40 HEAB Cc1nnc2c(N3CC[C@H](NC(=O)Cc4ccc(OC(F)(F)F)cc4)C3)nccn12 390830695 MRPQPUNHBLNQLG-AWEZNQCLSA-N 420.395 2.269 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCCOC(C)C)cc1Cl 408600424 AZTMTQWNPKVIAB-ZDUSSCGKSA-N 406.932 2.337 0 40 HEAB CCc1ccccc1NC(=O)COc1ccc([C@@H]2CC(=O)N=C3N=CNN32)cc1OC 409376615 BUFBWAPYNPWELJ-KRWDZBQOSA-N 421.457 2.451 0 40 HEAB CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(S(C)(=O)=O)C[C@H]21 514288937 DINWTLMVFGONCQ-AEFFLSMTSA-N 408.426 2.109 0 40 HEAB biogenic,in-vitro CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CCN([C@H]2CCS(=O)(=O)C2)CC1 575606942 HOHGJXLEOIDNMY-INIZCTEOSA-N 414.955 2.265 0 40 HEAB Cc1cccc(C(=O)N2CCn3cc(C(=O)NCc4cnc(C)cn4)nc3[C@@H]2C)c1 585096266 DNAWUCPRVVUYBR-INIZCTEOSA-N 404.474 2.437 0 40 HEAB COc1cccc([C@@H](Cc2cc(C)cc(C)c2)NC(=O)[C@@H]2CCS(=O)(=O)N2)c1 1543905813 QNCDFGGRFJPYRA-VQTJNVASSA-N 402.516 2.404 0 40 HEAB O=C(O[C@@H]1CCOC1=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 2656935 HQESTJHDJOEQFV-CQSZACIVSA-N 401.868 2.377 0 40 HEAB COc1cccc2cc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)c(=O)oc12 3222088 OIYKOXLUQBGGCF-UHFFFAOYSA-N 411.366 2.004 0 40 HEAB Cc1cc(C)c(C(=O)COC(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)cc1C 3380569 GLMNAMCAHLQUMT-HNNXBMFYSA-N 414.483 2.465 0 40 HEAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 4895476 OKYQFGQKZGUEDJ-OAGGEKHMSA-N 416.565 2.096 0 40 HEAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCCC[C@@H]1C)c(=O)n2CC(C)C 5188369 DAVKLJHPHVPIJU-IRXDYDNUSA-N 417.554 2.367 0 40 HEAB Nn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1cc(Cl)ccc1Cl 5245552 AENKMIPTZMKEQU-JTQLQIEISA-N 402.307 2.353 0 40 HEAB CCOC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@](C#N)(C(C)=O)[C@H]2C=CC(C(N)=O)=CN12 5796530 RXTXVPRYKCKJIH-WKRCXCSHSA-N 413.861 2.077 0 40 HEAB COCCCn1c(=O)c2sccc2n(CC(=O)Nc2cc(F)ccc2F)c1=O 6679206 HLESYXXEXROKAD-UHFFFAOYSA-N 409.414 2.178 0 40 HEAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O 8624337 SCCLSJBMIHRBAX-GBXCKJPGSA-N 419.481 2.087 0 40 HEAB COc1ccc2c(c1)cc(C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O)n2C 8790230 KDCUBXPGNPTILS-KSSFIOAISA-N 423.469 2.117 0 40 HEAB biogenic O=C(CCS(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 9426526 RJXWYONLCMXYNM-INIZCTEOSA-N 416.499 2.398 0 40 HEAB O=C([C@@H]1CN(C(=O)/C=C/c2nc3ccccc3o2)c2ccccc2O1)N1CCOCC1 9534044 ZNEMPYIQPNRWKQ-XTXLJPNXSA-N 419.437 2.494 0 40 HEAB O=C(Nn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O)c1ccc2c(c1)OCO2 10251745 SVONOSMTYRDLHS-UHFFFAOYSA-N 409.789 2.348 0 40 HEAB CCOc1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)N(C)C)cc1 10505081 SGLQMOJMYAETEP-SFHVURJKSA-N 406.504 2.438 0 40 HEAB CCN(C(=O)[C@H](C)N(C)Cc1ccccc1Br)[C@H]1CCS(=O)(=O)C1 16388679 VWNDJAHIZLLTDF-ZFWWWQNUSA-N 417.369 2.305 0 40 HEAB Cn1nc(C(=O)N2CC[C@@H](c3nc(-c4cccnc4)cc(=O)[nH]3)C2)cc1C(F)(F)F 19288728 DYCJFMILWRXTAG-GFCCVEGCSA-N 418.379 2.214 0 40 HEAB COc1cc(CN2CCC[C@H](c3nnsc3S(C)(=O)=O)C2)cc(OC)c1O 19549395 GVIPMWQXOANFFD-LBPRGKRZSA-N 413.521 2.044 0 40 HEAB CCOc1cccc(CNC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)CC)c1 20106176 GQSZFHTWNZDCNE-UHFFFAOYSA-N 420.487 2.287 0 40 HEAB CC[C@@H](NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccc(OC)cc1 22368417 RIUKXAJJZJYKQN-QGZVFWFLSA-N 420.487 2.457 0 40 HEAB C[C@H]1C(=O)N(CC(=O)N(C)C[C@@H]2COc3ccccc3O2)C(=O)N1c1ccccc1 22613827 ZXZITXMKVGCROC-DOTOQJQBSA-N 409.442 2.142 0 40 HEAB NC(=O)Cn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nnc1-c1ccco1 23348278 XWAOWOPPVWKXEJ-OAHLLOKOSA-N 411.487 2.309 0 40 HEAB O=C(c1ccc2ncsc2c1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 23541647 BRLRQQCIHBBQNB-SFHVURJKSA-N 409.467 2.421 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1nnc2ccccn12 23644752 MFNPLVWDGBBTFG-UHFFFAOYSA-N 413.503 2.142 0 40 HEAB O=C(C[C@@H](NCCCN1CCOCC1)C(=O)O)Nc1cc(Cl)ccc1Cl 24171885 KLHYOWPKPVDWBB-OAHLLOKOSA-N 404.294 2.087 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1 32910131 ZUQAMSYHHDOXSN-UHFFFAOYSA-N 418.302 2.464 0 40 HEAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)c1C 40158993 FVMQGOPTWDBIID-RISOHXOYSA-N 408.520 2.492 0 40 HEAB O=C(CSc1ccc(F)cc1F)NS(=O)(=O)c1ccc2c(c1)OCCO2 42268004 IYMXYKWMXYKGFH-UHFFFAOYSA-N 401.412 2.333 0 40 HEAB COc1ccc(OCc2noc(CNC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)n2)cc1 49027394 BVBQPIDPGYQTAD-OAHLLOKOSA-N 422.441 2.327 0 40 HEAB COc1nn(C)cc1C(=O)N1CCC[C@H](C(=O)Nc2nc3c(s2)CCCC3)C1 49030516 FSHCFZZNZMHOIO-LBPRGKRZSA-N 403.508 2.255 0 40 HEAB CCCS(=O)(=O)[C@H](C)C(=O)NCC(=O)Nc1ccc(Br)c(C)c1 60303019 GKIHVNCXXRBIPP-LLVKDONJSA-N 405.314 2.026 0 40 HEAB Cc1ccc(CNC(=O)Cn2c(=O)n(C)c(=O)c3c2c(-c2ccccc2)cn3C)cc1 67235253 WDCFVIJAYVZDFR-UHFFFAOYSA-N 416.481 2.331 0 40 HEAB Cc1cc(Nc2cnccn2)cc([C@@H]2CCCN2C(=O)COCCN2CCCC2=O)n1 72372642 PSZBOFLHLFAASZ-IBGZPJMESA-N 424.505 2.226 0 40 HEAB CN1CCN(C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)C(C)(C)C1=O 79070953 IYBHIRQKMHWBKG-UHFFFAOYSA-N 416.528 2.266 0 40 HEAB COc1ccc2[nH]c3c(c2c1)CN(C(=O)CNc1nc(Cl)nc2[nH]cnc12)CC3 79493537 UHAPMCXPFQCPGH-UHFFFAOYSA-N 411.853 2.493 0 40 HEAB biogenic Cc1ccc(N2C[C@H](C(=O)NC3CCC(N4C(=O)CCC4=O)CC3)CC2=O)c(F)c1 89616724 JAGQWYSXPZOAPM-QQFBHYJXSA-N 415.465 2.063 0 40 HEAB COc1ccc2nnc(CCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)n2n1 95477966 WCMYLXSAGUPDKD-UHFFFAOYSA-N 414.897 2.458 0 40 HEAB CC(C)NC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)C[C@]2(CC(=O)N(C)C2)C1 96143454 RGWHWOCXYKQQKE-FQEVSTJZSA-N 421.929 2.456 0 40 HEAB C[C@@H]1CCCN(c2ncc3c(n2)[C@H]2CN(C(=O)CC(C)(C)C)C[C@H]2S(=O)(=O)C3)C1 96252030 RPZZIDKBWIYEHR-HYVNUMGLSA-N 420.579 2.372 0 40 HEAB CC(C)n1cnc([C@@H]2CN(S(C)(=O)=O)c3ccc(C(=O)N4CCCCC4)cc32)n1 96267822 LJUYIKGMUJYZQF-QGZVFWFLSA-N 417.535 2.397 0 40 HEAB CS(=O)(=O)[C@](Br)(I)[C@H](O)c1ccc(F)cc1 96521005 FXSBWGXGGJXTOI-RKDXNWHRSA-N 423.041 2.387 0 40 HEAB C[C@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)N1CCCc2ccccc21 102127953 QBWMEMBTSIYRLZ-RYQLBKOJSA-N 412.486 2.463 0 40 HEAB CC1(C)[C@H]2CC[C@@]1(C)C(=O)N(CCCCN1CCN(c3cc[n+]([O-])cc3)CC1)C2=O 104058779 NGGHDEXGMMOXQL-CVDCTZTESA-N 414.550 2.034 0 40 HEAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(OCC)c1 214294246 VJGVZKKQYHSJFV-GZTJUZNOSA-N 420.487 2.379 0 40 HEAB Cc1cccc(N([C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)c1 220127699 STLKAXVCCZDQHC-IBGZPJMESA-N 415.559 2.494 0 40 HEAB COc1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1N1C(=O)CCC1=O 223347018 FEMGLRNALAHZKV-UHFFFAOYSA-N 408.863 2.481 0 40 HEAB CCn1cc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)CC2)cn1 248249396 LAUYXJDYLMOSDP-WXSAJPJJSA-N 408.568 2.245 0 40 HEAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N[C@@H](C)c1ccccc1 408623614 PDWYZRWIYCWLOT-KRWDZBQOSA-N 418.515 2.272 0 40 HEAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccncc3)c2=O)=N1 409041655 AYGNYOXABRHTMQ-BLMOFCDVSA-N 405.479 2.193 0 40 HEAB C[C@H]1c2nc(C(=O)NCc3ccccn3)cn2CCN1C(=O)[C@H]1Cc2ccccc2O1 585096517 RINBZLIXOQENIE-MGPUTAFESA-N 417.469 2.115 0 40 HEAB CCNS(=O)(=O)[C@@H]1CCN(C(=O)c2cc3ccc(C(F)(F)F)cc3nc2O)C1 1624176302 FRJPBZIYRXNVTN-GFCCVEGCSA-N 417.409 2.113 0 40 HEAB CSc1ccccc1NC(=O)C(=O)NCC1(N2CCSCC2)CCOCC1 1888920876 UBEHASYPDOJMMO-UHFFFAOYSA-N 409.577 2.061 0 40 HEAB CC(C)NC(=O)Cn1c(=O)n(C2CC2)c(=O)c2cc(F)c(N3CCCCC3)cc21 2087067488 YSDMZTDXHIKGEE-UHFFFAOYSA-N 402.470 2.152 0 40 HEAB CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCN3CCCCC3)ccc2c1=O 4004904 UDCNDFMYRPWAQZ-UHFFFAOYSA-N 400.523 2.486 0 40 HEAB CCOCCCn1c(C)cn2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc12 4370728 QLTOOLOFOKLNLR-UHFFFAOYSA-N 413.453 2.072 0 40 HEAB Cc1nn(CC(=O)NCc2nc3ccccc3[nH]2)c(C)c1I 4625302 MRJUIIUNFSMHFN-UHFFFAOYSA-N 409.231 2.297 0 40 HEAB COc1ccc(N2C(=O)C=C(NC3CCN(C(=O)c4cccs4)CC3)C2=O)cc1 4632297 NLUMTCZIZLAJGH-UHFFFAOYSA-N 411.483 2.408 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)NC2CCCCCCC2)cc1 5937120 FCYQZDDMIAPYTB-UHFFFAOYSA-N 410.536 2.388 0 40 HEAB O=C(c1cc(-c2ccc3c(c2)OCO3)[nH]n1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 6414104 JNMUUCJHKVYFGQ-MRXNPFEDSA-N 400.288 2.226 0 40 HEAB CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)OCC(=O)NCC(F)(F)F 6464786 PESQKUBYDOSUDB-ZDUSSCGKSA-N 406.426 2.068 0 40 HEAB COc1ccc(CCNC(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)cc1 6549920 XGVCHDHAOGDELH-UHFFFAOYSA-N 400.456 2.255 0 40 HEAB O=c1c(N2CCOCC2)nc2cc3c(cc2n1CCOc1ccccc1)OCCO3 8184770 KWIHKYWGTCFGAG-UHFFFAOYSA-N 409.442 2.083 0 40 HEAB CNC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)cc1 8500872 LFZWMMFOYQUTCU-FQEVSTJZSA-N 414.849 2.105 0 40 HEAB C[C@H](OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc2c(c1)OCO2 8851077 VOURXVBBOSYGJD-ZDUSSCGKSA-N 424.409 2.362 0 40 HEAB COc1ccc(-c2nnc3n(Cc4ccc(C)cc4)c4c(=O)[nH]c(=O)n(C)c4n23)cc1 10965310 XDCOKDAAUWHUEU-UHFFFAOYSA-N 416.441 2.103 0 40 HEAB CC[C@@H](Sc1nnc(-c2cccs2)n1CC(N)=O)C(=O)Nc1cc(C)on1 12878919 YLGTXIUIVMGXOV-SNVBAGLBSA-N 406.493 2.298 0 40 HEAB CN(CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21)Cc1c(F)cccc1Cl 14241374 ZFZBTGBAOVHGNY-UHFFFAOYSA-N 411.886 2.148 0 40 HEAB CCn1cc(CNCC2=NO[C@@H](Cc3cc(OC)c4c(c3OC)OCO4)C2)c(C)n1 15084114 CBDGBVAQYVFIMX-KRWDZBQOSA-N 416.478 2.435 0 40 HEAB CCCCn1nnc(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)n1 17083362 WSHMIUCCQCFQJD-UHFFFAOYSA-N 406.365 2.165 0 40 HEAB CC(C)C(=O)N1CCC2(CC1)NC(=O)N(C1CCN(Cc3ccccc3)CC1)C2=O 19699430 HCRKXPZJTKBFJO-UHFFFAOYSA-N 412.534 2.220 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)c1cc(Br)ccc1-n1cnnn1 20722642 VCSANYLAOJCOPZ-UHFFFAOYSA-N 402.208 2.084 0 40 HEAB Cc1cccc(C)c1NC(=O)CN1CCN(C[C@@H](O)COc2ccccc2O)CC1 22056405 JQTKNELUBGGUKI-LJQANCHMSA-N 413.518 2.005 0 40 HEAB in-vitro CCCOc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 22392402 OGXWLBBOZXELDD-UHFFFAOYSA-N 420.487 2.287 0 40 HEAB CN(c1cccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c1)S(C)(=O)=O 22535251 HCPMKNZQLNDEGW-UHFFFAOYSA-N 401.488 2.457 0 40 HEAB O=C(N[C@H](CN1CCOCC1)c1ccccc1)C1CCN(C(=O)c2ccco2)CC1 23731958 ZEBKMIDQMLAOCY-HXUWFJFHSA-N 411.502 2.322 0 40 HEAB NC(=O)N[C@@H](CC(=O)N1CCN(C(=O)c2cccs2)CC1)c1ccccc1Cl 24979670 NHXZABWEIASVFK-HNNXBMFYSA-N 420.922 2.486 0 40 HEAB Cc1ccccc1CN1CCCN(C(=O)c2cnn(-c3ccc(O)nn3)c2C)CC1 27389767 APSMIDLWJIPLSR-UHFFFAOYSA-N 406.490 2.333 0 40 HEAB O=C1CCc2cc(S(=O)(=O)N3CSC[C@H]3C(=O)Nc3ccccc3)ccc2N1 32778067 SVVOUQAVRUFLNX-KRWDZBQOSA-N 417.512 2.274 0 40 HEAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC[C@H]1c1nnc2ccccn12 32814171 BXSHDSWFUYNQHY-HNNXBMFYSA-N 400.460 2.416 0 40 HEAB c1cc2c(cc1-n1nnnc1C1(N3CCOCC3)C3CC4CC(C3)CC1C4)OCCO2 35606476 HKMQFPWQFLIOLU-UHFFFAOYSA-N 423.517 2.417 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1C 36398665 XYFFBEQZFKLHOA-UHFFFAOYSA-N 401.532 2.390 0 40 HEAB CCn1cc(S(=O)(=O)NCCCn2nc(C(F)(F)F)c3c2CCC3)c(C)n1 36614881 JSOSUTUBWNKOLR-UHFFFAOYSA-N 405.446 2.284 0 40 HEAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(N2C[C@H](C(=O)O)CC2=O)cc1 40074745 ABXLGNFWBSSVML-UKRRQHHQSA-N 400.456 2.264 0 40 HEAB COc1cc(F)ccc1-c1ccc(=O)n(CC(=O)c2ccc3c(c2)N(C)C(=O)CO3)n1 40267808 QBQIDLUGWODIIP-UHFFFAOYSA-N 423.400 2.296 0 40 HEAB CCOc1ccccc1CNC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C)ccc2O1 44931990 VGSHJEYJKACNOC-IBGZPJMESA-N 404.488 2.237 0 40 HEAB COc1cc(NC(=O)N2CCC[C@@H]2C(=O)NCC(F)(F)F)cc(OC)c1OC 65591558 VTMRSOLGOPEMSE-LLVKDONJSA-N 405.373 2.387 0 40 HEAB CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)Nc1ccc(C(=O)OC)cc1 96116223 OXBVYIWXPSHHEG-QFIPXVFZSA-N 407.426 2.411 0 40 HEAB biogenic Cn1cc(-c2nc(C3CCN(C(=O)N4CCOCC4)CC3)cc3c2ncn3C)cn1 96267148 SPBKNPRMVGZUGH-UHFFFAOYSA-N 409.494 2.000 0 40 HEAB C[C@@H](O)CN(C[C@@H](C)O)S(=O)(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F 96319387 NYUSJSUOPQOIOJ-RKDXNWHRSA-N 409.348 2.477 0 40 HEAB CCOC(=O)/C=C1/SCC(=O)N1CCSc1nnc(N2CCCC2)n1C1CC1 96940732 LEAKXNCYOZELNB-RVDMUPIBSA-N 423.564 2.285 0 40 HEAB CN1CCC(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)CC1 113936742 WBCPUKFFLSBPOW-UHFFFAOYSA-N 405.495 2.231 0 40 HEAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 118915996 COCMFMBNEAMQMA-CXHKHECOSA-N 424.578 2.420 0 40 HEAB CCS(=O)(=O)N1CCC[C@@H](C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)C1 222617445 RYNNYANGTYUCRS-CYBMUJFWSA-N 412.899 2.068 0 40 HEAB CO[C@H]1CC[C@H](C(=O)N[C@H](C)C(=O)N2Cc3ccccc3OC[C@H]2CN(C)C)CC1 257319530 VSXYBGSCLGPSRH-HNBVOPMISA-N 417.550 2.048 0 40 HEAB CNc1nc([C@H]2CCN(C(=O)CCc3ccccc3OC)C2)nc2c1CCN(C)C2 257333191 YAOIPNZEPPXHSO-KRWDZBQOSA-N 409.534 2.464 0 40 HEAB C[C@@]1(O)CCCN(C(=O)NCc2cccnc2Oc2cccc(S(C)(=O)=O)c2)C1 501069215 PTSHFWHLLBIGNJ-HXUWFJFHSA-N 419.503 2.334 0 40 HEAB CN(C)C(=O)CN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)C1CCCC1)C2 585106684 FFXBWMQFOWLLNK-QHCPKHFHSA-N 407.518 2.398 0 40 HEAB CSc1ncccc1C(=O)N1CCC(N2CC(=O)N(CC(F)(F)F)C2=O)CC1 585148457 DVDBJLVSHUMXNG-UHFFFAOYSA-N 416.425 2.235 0 40 HEAB CCc1nc(N2C[C@H]3CN(C(=O)Cc4ccc(OC)cc4)C[C@@H]3C2)nc(O)c1F 1888882124 DFMBCKQRZAEYKS-HUUCEWRRSA-N 400.454 2.030 0 40 HEAB O=C1C[C@@H](CN2C(=O)NC3(CCSCC3)C2=O)CN1Cc1ccc(F)cc1F 2298048800 CHZSPMWCXOVQAS-GFCCVEGCSA-N 409.458 2.131 0 40 HEAB CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)N(NC(=O)c2ccccc2)C1=S 1427469 NJKCFMZJUDWQGD-INIZCTEOSA-N 414.462 2.317 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c1C 2664584 QCSYMGBENDAXPN-JOCHJYFZSA-N 409.442 2.384 0 40 HEAB O=C(CSC1=NS(=O)(=O)c2ccccc2N1)Nc1ccc2c(c1)OCCO2 4306511 FPPHEDIGNGODDN-UHFFFAOYSA-N 405.457 2.300 0 40 HEAB CC(C)OCCCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(Br)cc1 6049741 VOPDQQXLAQHTSY-GFCCVEGCSA-N 407.330 2.047 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3c4ccccc4C[C@H]3C)CC2)cc1 6586601 YZPYPPKPQBYZKW-GOSISDBHSA-N 413.543 2.279 0 40 HEAB COc1cccc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(OC)c3)CC2)c1 7058819 DHSGBGSNVRXURG-UHFFFAOYSA-N 419.503 2.173 0 40 HEAB C[C@H](Nc1ccc2c(c1)OCCO2)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 7221980 SDXZGBBFWGBDPE-ZDUSSCGKSA-N 405.476 2.147 0 40 HEAB Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1 7980839 TXTSEDZYGXLEII-UHFFFAOYSA-N 417.487 2.201 0 40 HEAB CN(Cc1ccccc1N1CCOCC1)C(=O)CCn1ncc(=O)c2ccccc21 8131993 NSTUTGDVJFWXEQ-UHFFFAOYSA-N 406.486 2.282 0 40 HEAB Cc1c(N(Cc2ccc(F)cc2)S(=O)(=O)N(C)C)c(=O)n(-c2ccccc2)n1C 8478728 WFMUAGAIPKESAN-UHFFFAOYSA-N 418.494 2.437 0 40 HEAB COC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 9330026 OERSRGYSEPJQEZ-WTGUMLROSA-N 404.422 2.384 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)NCc3ccccc3F)CC2)cc1 11497378 GABYBQYJWLAEST-UHFFFAOYSA-N 419.522 2.147 0 40 HEAB Cn1c(=O)n(CC(=O)Nc2ccc(F)cc2F)c(=O)c2ccc(C(F)(F)F)nc21 12943626 JUQNUEBBVUFUOS-UHFFFAOYSA-N 414.290 2.031 0 40 HEAB CCc1ccccc1NC(=O)CN(C)C(=O)CN1CCN(C(=O)c2ccccc2)CC1 13075258 WFRSDTLMSWOEBH-UHFFFAOYSA-N 422.529 2.104 0 40 HEAB O=S1(=O)C[C@H](NCc2ccc(Cl)cc2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1 13371477 YFOCJQIPRLUHSP-IRXDYDNUSA-N 417.911 2.208 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C(=O)NCc1ccccc1Cl 13718555 GKSGXHKKITXHHS-UHFFFAOYSA-N 406.822 2.399 0 40 HEAB O=S(=O)(c1ccc(F)c(F)c1)N1CCC[C@@H](c2nnc(-c3cnccn3)o2)C1 19293137 CULOCIZHFKUTJL-LLVKDONJSA-N 407.402 2.373 0 40 HEAB CCc1nn(C)c(C(=O)N2CCC[C@H](C3=NS(=O)(=O)c4ccccc4N3)C2)c1C 19521008 LOBOJKIELZUXDZ-AWEZNQCLSA-N 415.519 2.356 0 40 HEAB NC(=O)C1CCN([C@@H]2CC(=O)N(CC(c3ccccc3)c3ccccc3)C2=O)CC1 20509356 MWMRGONOZSUUKA-OAQYLSRUSA-N 405.498 2.143 0 40 HEAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2ccc(Cn3cccn3)cc2)cc1 23014074 IKIJQZXOCBDFQQ-UHFFFAOYSA-N 419.485 2.454 0 40 HEAB COc1ccc(CN(Cc2cccs2)C[C@H](O)CN2CCOCC2)cc1OC 23763671 VFURRMWBZJXWIJ-GOSISDBHSA-N 406.548 2.461 0 40 HEAB NC(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)cc1 24262747 GNBORWQRTBGOHJ-LBPRGKRZSA-N 413.908 2.292 0 40 HEAB C[C@H](C(=O)Nc1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1)n1cncn1 24705442 FJHGBYHJMVACTO-CQSZACIVSA-N 420.429 2.415 0 40 HEAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1sc3c(c1C(N)=O)CCCC3)C2=O 31635899 FKAZMDFIUSIDHG-PRWKNARSSA-N 418.519 2.165 0 40 HEAB Cc1nn(C)c(C)c1CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 32865652 ZCEQLABZUYLDBM-UHFFFAOYSA-N 416.547 2.343 0 40 HEAB O=C(Cc1csc(NC(=O)c2cnccn2)n1)Nc1cc2ccccc2oc1=O 36657924 PDRDBBCMQNFJTC-UHFFFAOYSA-N 407.411 2.473 0 40 HEAB Cc1nc(N2CCOCC2)ncc1-c1cc(=O)[nH]c(Nc2nc3ccccc3o2)n1 39383621 DZNSMOOJFAXKGY-UHFFFAOYSA-N 405.418 2.257 0 40 HEAB Cc1c(C(=O)NCCCCN2CCOCC2)cnn1-c1ccc(C(F)(F)F)cn1 40121362 YJQUXBSFPSFXGK-UHFFFAOYSA-N 411.428 2.437 0 40 HEAB COc1nn(C)cc1C(=O)N1CCC[C@@H](c2nnc(-c3ccc4c(c3)OCO4)o2)C1 42380034 MQNSJYBWHXIHEG-CYBMUJFWSA-N 411.418 2.227 0 40 HEAB COC(=O)CNC(=O)c1sccc1N(C)S(=O)(=O)c1ccc(Cl)cc1 49004147 AUZNUQSUQPICCV-UHFFFAOYSA-N 402.881 2.129 0 40 HEAB CCN1C[C@@H](CN(C)C(=O)c2ccc(S(=O)(=O)NC3CC3)o2)Oc2ccccc21 58297114 GJGIVDASKCVGSV-OAHLLOKOSA-N 419.503 2.080 0 40 HEAB CN(C(=O)[C@H]1CSCN1S(=O)(=O)c1ccc(Br)s1)C1CC1 65567850 UWWCSXPYVZEIFD-SECBINFHSA-N 411.368 2.195 0 40 HEAB COC(=O)c1ccccc1NC(=O)Cn1c(-c2ccccc2)nc(C)c(CCO)c1=O 67300199 CXILROSIIFRFRH-UHFFFAOYSA-N 421.453 2.179 0 40 HEAB C[C@@H](Oc1ccc(F)cc1Br)C(=O)N(C)C1CCS(=O)(=O)CC1 72307888 OTBUSKYXJJVMIA-SNVBAGLBSA-N 408.289 2.391 0 40 HEAB O=C(NC1(C(F)(F)F)CCC2(CC1)OCCO2)C1CCN(c2ncccn2)CC1 79015524 DBXIRPVAOVQJMB-UHFFFAOYSA-N 414.428 2.427 0 40 HEAB C[C@H](Cc1nc2ccccc2s1)NS(=O)(=O)c1ccc2c(c1)C(=O)N(C)C2=O 84641035 RMOFMPJPJYPKLN-LLVKDONJSA-N 415.496 2.432 0 40 HEAB CCOC(=O)C1=C(CSc2cccnn2)NC(=O)N[C@@H]1c1ccc(OC)cc1 95469122 KNIJDVGDMIHGEP-QGZVFWFLSA-N 400.460 2.449 0 40 HEAB Cc1c(O)ccc2c(COC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc(=O)oc12 96797761 OSCCBKSNYZMFHW-IYBDPMFKSA-N 411.410 2.192 0 40 HEAB COC(=O)c1cccc(NC(=O)[C@H](C)N(c2cccc(OC)c2)S(C)(=O)=O)c1 220175793 MZBWQZXOKCTSJD-ZDUSSCGKSA-N 406.460 2.275 0 40 HEAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 222812280 RTPWYCJXEMEIPP-OAHLLOKOSA-N 416.474 2.255 0 40 HEAB Cc1ccc(C(=O)NCc2cccc(CN3CCOCC3)c2)cc1NS(C)(=O)=O 224727432 VIIUNPIUWKIMIP-UHFFFAOYSA-N 417.531 2.129 0 40 HEAB O=C(N[C@H](CN1C(=O)COC1=O)c1ccccc1)c1cncc(Br)c1 238864716 LMWPDEOQRQIJFN-CQSZACIVSA-N 404.220 2.294 0 40 HEAB NC[C@H]1CC[C@H](C(=O)N2CCC[C@@H](C3=Nc4ccccc4S(=O)(=O)N3)C2)CC1 257205653 BAAFRJROPJVASZ-BZUAXINKSA-N 404.536 2.012 0 40 HEAB CN(C(=O)c1cc(-c2ccc(F)cc2)on1)[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O 257238479 HLDSVBLBBQDKJX-QWFCFKBJSA-N 403.454 2.167 0 40 HEAB O=C1CCCN1c1cc(CNS(=O)(=O)c2ccccc2Br)ccn1 575619092 LWYFMOKZFNUIAC-UHFFFAOYSA-N 410.293 2.449 0 40 HEAB Cc1noc(CC(=O)N2CC[C@]3(CCc4nc(-c5ccccc5)cc(=O)n4CC3)C2)n1 1614940651 HMYWLGMUJZTDHR-QHCPKHFHSA-N 419.485 2.399 0 40 HEAB COCCCN1CCC[C@@]2(CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)C1 2056223437 LBDCMKMNDJPYJL-OAQYLSRUSA-N 424.563 2.361 0 40 HEAB Cc1nc(C)c(CN2CCO[C@@]3(CO[C@@H](C(=O)NCc4ccccc4)C3)C2)s1 2056226028 HZZYTCDATROTOE-WIYYLYMNSA-N 401.532 2.436 0 40 HEAB O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1cncc(Br)c1 643493 JJKCBRXJDPHTQQ-UHFFFAOYSA-N 420.263 2.334 0 40 HEAB COC(=O)c1c(C(=O)NCc2ccccc2)ncn1C[C@@H](O)COc1ccccc1 2447401 MSBAVOSCDPTMNN-QGZVFWFLSA-N 409.442 2.040 0 40 HEAB CC1=C(C(N)=O)[C@@H](c2ccc(Br)cc2)N2N=C(c3ccco3)NC2=N1 4180798 YAKQERMYVFBZIG-CQSZACIVSA-N 400.236 2.479 0 40 HEAB Cc1ccc(-n2nnnc2CNC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1C 4376019 QHMKSTQFBVBKQY-OAHLLOKOSA-N 408.437 2.088 0 40 HEAB CCOc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccccc4F)[C@H]3C2=O)cc1 4483322 QXFRYCSISLLAOD-QZTJIDSGSA-N 411.393 2.156 0 40 HEAB COC(=O)C1=C(CSc2nnc(C)s2)NC(=O)N[C@@H]1c1cccc(OC)c1 5018372 GEEHKWQNEBSWMG-CQSZACIVSA-N 406.489 2.428 0 40 HEAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2N)cc1 5120119 BJVSESLLPXZRSY-UHFFFAOYSA-N 413.459 2.185 0 40 HEAB CC1(C)Cc2cccc(OCC(=O)OCC(=O)NC(=O)NCc3ccccc3)c2O1 6032521 RHWHVHVAYGYZDJ-UHFFFAOYSA-N 412.442 2.348 0 40 HEAB Cc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)no1 6503689 AXULTTZHDJFZRO-UHFFFAOYSA-N 421.475 2.262 0 40 HEAB CCNc1nnc(SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)s1 7249414 PTOKGRNNTPNKTL-CQSZACIVSA-N 419.532 2.444 0 40 HEAB Cc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cccc(C)c2C)CC1=O 8038277 VYPVWUCWWMKXHQ-KRWDZBQOSA-N 423.469 2.287 0 40 HEAB COc1ccc(NC(=O)CN2CCC(C(=O)NCc3ccncc3)CC2)c(OC)c1 9071159 IUIDLYPNCSOBMS-UHFFFAOYSA-N 412.490 2.066 0 40 HEAB CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1nncs1 9303419 VCYURZOZHLRZIU-UHFFFAOYSA-N 403.493 2.062 0 40 HEAB CCOc1ccccc1NC(=O)COc1coc(CSc2nncn2C)cc1=O 10220363 PVNQMDLIWHPELR-UHFFFAOYSA-N 416.459 2.477 0 40 HEAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1C 11905953 MMNTXFMVUTVFBS-UHFFFAOYSA-N 422.528 2.272 0 40 HEAB Cn1ncc2c(N3CCN(c4nn5cc(-c6ccccc6)nc5s4)CC3)ncnc21 12535872 PMYMWZNBJJFKRG-UHFFFAOYSA-N 417.502 2.461 0 40 HEAB CS(=O)(=O)c1ccc(C(=O)COC(=O)c2cncn2-c2ccc(F)cc2)cc1 12547742 VLFYYZRQRFFANS-UHFFFAOYSA-N 402.403 2.455 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3cccs3)CC2)cc1 12994293 IAURIIGSOLFTGG-UHFFFAOYSA-N 423.560 2.405 0 40 HEAB CCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1 14674327 LZHOAXLOBUAWIB-UHFFFAOYSA-N 424.862 2.376 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCc2ccccc2C1 15339276 PYCVMWHLBDXABZ-UHFFFAOYSA-N 400.500 2.214 0 40 HEAB O=c1c2c(nc3sc(SCc4ccncc4)nn13)CCN(C[C@H]1CCCO1)C2 15414327 AWKVTBAJIURFGV-CQSZACIVSA-N 415.544 2.375 0 40 HEAB CN(CCc1ccncc1)C(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl 15858230 QEQWZSHIEJZQNL-UHFFFAOYSA-N 407.879 2.116 0 40 HEAB Cc1ccccc1Nc1nc(N)nc(CN(C)Cc2nc3ccccc3c(=O)[nH]2)n1 16555424 MRZIVCAKJSGJCK-UHFFFAOYSA-N 402.462 2.374 0 40 HEAB Cc1cc(-c2cnc(N3CCOCC3)nc2C2CCN(Cc3ccnn3C)CC2)on1 19123265 FQGQHJHVAJBJBS-UHFFFAOYSA-N 423.521 2.390 0 40 HEAB Cc1cn2c(=O)c(C(=O)Nc3ccc(C)c(S(=O)(=O)NC(C)C)c3)cnc2s1 19717068 IUEJWKZXMRFCLX-UHFFFAOYSA-N 420.516 2.312 0 40 HEAB Cc1nc([C@@H]2CCCN(C(=O)CN3CCOCC3)C2)ncc1C(=O)Nc1ccccc1 19765123 WSHNGNBDCTUFQG-GOSISDBHSA-N 423.517 2.076 0 40 HEAB OCCN1CNC2=N[C@@H](c3ccc(Cl)cc3F)n3c(nc4ccccc43)N2C1 20744363 LMFHLYHBTQPJJL-QGZVFWFLSA-N 400.845 2.364 0 40 HEAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCOCC2)c(C)c1 22246504 PWJTWRZFUQIRST-HXUWFJFHSA-N 416.543 2.360 0 40 HEAB CCc1nc2sc([C@@H](c3cccc(OC)c3)N3CCC(C(N)=O)CC3)c(O)n2n1 22853804 LTSDOXLHDBIJIU-MRXNPFEDSA-N 415.519 2.354 0 40 HEAB COc1cc(NC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)cc(OC)c1 22914468 UBKPXHONGPXDEM-UHFFFAOYSA-N 411.502 2.395 0 40 HEAB CCN1CCN(C(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)CC1 23423221 VETQFHPEDHBKMB-UHFFFAOYSA-N 415.559 2.350 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(C)C[C@@H]2COc3ccccc3O2)cc1C 24663885 SIWVLVOMBMNHAV-QGZVFWFLSA-N 418.515 2.222 0 40 HEAB CCN1CCN(c2ccc(NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2C)CC1 24970517 DTSDTHGDMBBZOI-WOJBJXKFSA-N 424.545 2.417 0 40 HEAB O=C(CN1CCN(C[C@@H](O)Cn2c3ccccc3c3ccccc32)CC1)NC1CC1 25231456 OHZYZTGDQWMVDD-LJQANCHMSA-N 406.530 2.052 0 40 HEAB COCc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1 25334985 CUBFYVIROYFDIR-UHFFFAOYSA-N 404.488 2.415 0 40 HEAB CN1C(=O)c2ccc(NC(=O)CN3c4cccc5cccc(c45)S3(=O)=O)cc2C1=O 25439635 GDZWUJPQFMBOIB-UHFFFAOYSA-N 421.434 2.213 0 40 HEAB COc1ccc(N2C[C@H](C(=O)Nc3ccc(N4CCN(C)CC4)cc3)CC2=O)cc1 28435164 ZVIZUTSCSUQABL-QGZVFWFLSA-N 408.502 2.439 0 40 HEAB CCCn1c(=O)[nH]c(=O)c2c(C(=O)NCCOc3ccc(C)cc3)cc(C3CC3)nc21 29979517 OGGYYWQCESVPPZ-UHFFFAOYSA-N 422.485 2.489 0 40 HEAB Cc1ccc(CNC(=O)N[C@H](CC(C)C)C(=O)N2CCN(C(=O)C3CC3)CC2)cc1 40050888 BFEWHCGAEJGLIG-HXUWFJFHSA-N 414.550 2.290 0 40 HEAB COCc1nn2c(nnc3c(=O)n(CCCC(=O)O)ccc32)c1-c1ccc(F)cc1 40392225 WUPGSTNUGTWELX-UHFFFAOYSA-N 411.393 2.257 0 40 HEAB NC(=O)C1CCN([C@@H](c2ccc(F)cc2)c2nnnn2Cc2ccc(F)cc2)CC1 57670890 GQBFBFCLKJOJLE-IBGZPJMESA-N 412.444 2.286 0 40 HEAB COc1ccc(N2C(=O)CN(C3CCCCC3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 63366838 ZWKMNZYOVUVQKG-SJORKVTESA-N 412.939 2.496 0 40 HEAB Cc1nc(-c2ccc(F)cc2)n(CC(=O)NCCc2cccs2)c(=O)c1CCO 67301118 IGTSFQLKGPQYNJ-UHFFFAOYSA-N 415.490 2.313 0 40 HEAB Fc1cccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NCc5ccccn5)CO[C@H]34)n2)c1 67902090 BYBSUGXGPWTBGE-UWHLTILDSA-N 407.449 2.414 0 40 HEAB biogenic,in-vitro C[C@@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1cn(CC(=O)NCc2ccco2)c2ccccc12 72324849 RYHDLZOKPOYHLP-MISYRCLQSA-N 422.529 2.190 0 40 HEAB O=C(CN1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2)NCCc1ccccc1F 72325868 DQPUSNFUCQKJOX-HSZRJFAPSA-N 424.476 2.049 0 40 HEAB c1ccc(-c2noc(CN3CCN(Cc4nnnn4-c4ccccc4)CC3)n2)cc1 95349874 BLTRBNZFCIHXAU-UHFFFAOYSA-N 402.462 2.030 0 40 HEAB CN1CC(=O)N(c2cnn(C)c2)C[C@@]12CCN(C(=O)Nc1ccc(Cl)cc1)C2 96050381 XWXGSFQECHLYNG-IBGZPJMESA-N 402.886 2.029 0 40 HEAB O=C1N[C@@H](CC(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)C(=O)Nc2ccccc21 96115748 BUCLJIIIJXQQIS-IBGZPJMESA-N 406.417 2.333 0 40 HEAB biogenic C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)NCc3ccc(Cl)cc3)CC2)C1 96126938 SLRFGBXWBGTYND-ROUUACIJSA-N 420.985 2.078 0 40 HEAB COC(=O)CN1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(CCC(C)C)[C@H]2CC1 96263932 QZTDECMVIQACMA-IRXDYDNUSA-N 410.536 2.122 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)CC1 223654517 SEUIWUHMUVBCAT-UHFFFAOYSA-N 410.521 2.214 0 40 HEAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCN1CCCCCC1 223739576 IJHYYHSQYMMNCU-KRWDZBQOSA-N 411.568 2.232 0 40 HEAB CN(C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O)[C@@H]1CCCC[C@H]1O 225376749 WAXKVUYYAALXAX-IAGOWNOFSA-N 404.479 2.273 0 40 HEAB COc1ccc(CCNC(=O)C[C@@H](NS(C)(=O)=O)c2ccc(F)cc2)cc1OC 225945161 AXAUDWABSSUKHI-QGZVFWFLSA-N 424.494 2.182 0 40 HEAB Cc1cccc(CN2C[C@@H]3Cc4nnc(C(=O)NCc5ccccc5)n4C[C@H]3C2)n1 306127358 FWRSIHHKEGEYJR-RBUKOAKNSA-N 402.502 2.216 0 40 HEAB Cc1cc(-c2cccnc2)nn1CCNC(=O)c1ccc(N2C(=O)CCC2=O)cc1 390826410 KHLBZRWVODZFTF-UHFFFAOYSA-N 403.442 2.337 0 40 HEAB COC[C@H](C)NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1 408629726 GZHUUHDPTUJVJX-INIZCTEOSA-N 406.504 2.350 0 40 HEAB O=C(COc1ccc(/C=c2/sc3n(c2=O)CCN=3)cc1)Nc1cccc(Cl)c1 408885388 ZCMGUWUFJNKSHV-LICLKQGHSA-N 413.886 2.043 0 40 HEAB COc1cc(C)cc(CNC(=O)COCC(=O)NCc2cc(C)cc(OC)c2)c1 508172594 CIXJKTDRPFJFHH-UHFFFAOYSA-N 400.475 2.270 0 40 HEAB Cc1nn(C)cc1[C@H](C)NC(=O)CCSCCC(=O)N[C@H](C)c1cn(C)nc1C 517940308 RWUAZNBJIHGVFC-OKILXGFUSA-N 420.583 2.338 0 40 HEAB CN(Cc1ccccn1)C(=O)C[C@@H]1CN(C(=O)c2cccc(O)c2)Cc2ccnn21 585095761 IUKZPAUUYKJEMS-LJQANCHMSA-N 405.458 2.230 0 40 HEAB Cc1nn(C)cc1[C@@H](C)NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1 589959057 MXLQDFFQJZNLOC-CYBMUJFWSA-N 410.565 2.385 0 40 HEAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCCCO)c2C1 643570770 KUUAKQQYSRZJAL-UHFFFAOYSA-N 419.566 2.326 0 40 HEAB C[C@]1(C2CCN(C(=O)CCc3ccc(F)c4c3CCCC4)CC2)NC(=O)NC1=O 1586897795 ABKBEHVDJYRNHM-JOCHJYFZSA-N 401.482 2.474 0 40 HEAB Cn1cc(S(=O)(=O)N2CCC(COc3cc(-c4ccccc4)ncn3)CC2)cn1 1775971606 RKLMCLIZUYAEOD-UHFFFAOYSA-N 413.503 2.357 0 40 HEAB CCOc1ccccc1NC(=O)N1C[C@@H]2CN(c3ccc4nnc(C)n4n3)C[C@@H]2C1 1888914726 JBGMLBOVIJPHQM-IYBDPMFKSA-N 407.478 2.432 0 40 HEAB Cn1cnc(S(=O)(=O)N2CC[C@H](COc3ccc(-c4cccc(F)c4)nn3)C2)c1 1888916387 KCLLIAIUMWJJIH-AWEZNQCLSA-N 417.466 2.106 0 40 HEAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)COC)scc12 4121284 CFBPQJFHXLBBIO-UHFFFAOYSA-N 417.443 2.217 0 40 HEAB CCOC(=O)[C@@H](C)Sc1ccc2nnc(CCNC(=O)c3ccc(C)cc3)n2n1 4358490 IMTKJVXJJLVYHV-CQSZACIVSA-N 413.503 2.449 0 40 HEAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(S[C@@H](C)C(N)=O)nnc12 4893680 XBLNICZKULKJHT-LBPRGKRZSA-N 409.471 2.067 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)C2CCC2)c1 5199819 LVFSSENAXVCICE-UHFFFAOYSA-N 408.568 2.208 0 40 HEAB CCOc1ccc([C@H](CC(=O)O)NS(=O)(=O)c2ccc(C(=O)O)cc2)cc1OC 6196396 FNWPMSFWHSSKOE-HNNXBMFYSA-N 423.443 2.286 0 40 HEAB COCCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 6282158 XOJQZYGTTXMYDV-UHFFFAOYSA-N 420.531 2.347 0 40 HEAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(C)(=O)=O 6879983 OPXPUJOISXOJBC-UHFFFAOYSA-N 419.503 2.240 0 40 HEAB COc1ccccc1OCC(=O)O[C@H](C)C(=O)c1ccc(NS(C)(=O)=O)cc1 7026208 RKLZRMBZJCDZKW-CYBMUJFWSA-N 407.444 2.260 0 40 HEAB CCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(C)cc2)C1 8038497 NKXCCJIPKLPNSU-SFHVURJKSA-N 423.469 2.233 0 40 HEAB CCOc1ccc(OCC(=O)NC[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1 8987410 VOGAETUIJHSBMB-OAHLLOKOSA-N 412.442 2.362 0 40 HEAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(-c3cccs3)o1)C2=O 9376671 KSLDGDPMFHTPEV-UHFFFAOYSA-N 421.504 2.422 0 40 HEAB CC(C)(C)OC(=O)COC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1 10718447 XFKNCTPRYUXYLK-NRFANRHFSA-N 400.431 2.013 0 40 HEAB Cc1ccccc1Cn1c2c(=O)n(C)c(=O)n(C)c2n2c(-c3ccc(F)cc3)nnc12 10968649 VKEXKBUIDAZKLU-UHFFFAOYSA-N 418.432 2.244 0 40 HEAB CCOc1cc2c(cc1NC(=O)CN1C(=O)c3ccccc3S1(=O)=O)O[C@@H](C)C2 11233000 UIUYWMJSAXIVLF-LBPRGKRZSA-N 416.455 2.192 0 40 HEAB Cc1cccc(C(=O)N[C@H](C)C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c1 12805655 XOBDBYFGWWFJOB-CABCVRRESA-N 412.442 2.090 0 40 HEAB Cc1cc(C(=O)OCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)c2ccccc2n1 13040553 PHWXVTZFRKJTFY-INIZCTEOSA-N 418.515 2.372 0 40 HEAB O=S(=O)(c1ccc(N2CCN(c3cccc(Cl)c3)CC2)nc1)N1CCOCC1 13096800 OKUDQUXOYZGLOR-UHFFFAOYSA-N 422.938 2.083 0 40 HEAB Cc1c(C)n2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc2n1Cc1ccco1 13814912 BUYGRHLASFPDNN-UHFFFAOYSA-N 403.442 2.456 0 40 HEAB COc1cc(CN2CCC[C@H](c3cc(N)n4nc(C)cc4n3)C2)ccc1OCCO 19129270 GKAFVEYSKJHPSI-KRWDZBQOSA-N 411.506 2.379 0 40 HEAB Cc1ccc(-n2ncc(C(=O)[C@@H]3CCN(C(=O)CCn4nccc4C)C3)c2N)cc1 19213225 AMBJOUAIQNUBRY-QGZVFWFLSA-N 406.490 2.389 0 40 HEAB CCCC[C@@H](c1nnnn1CCOC)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19502146 MJVLJITYDQGXLX-SFHVURJKSA-N 416.526 2.097 0 40 HEAB CCCO[C@H]1CCCN(CC(=O)N2CC[C@@H](c3cc(=O)n4c(n3)CCCCC4)C2)C1 19503781 UMUHEGOBNPTIDY-MOPGFXCFSA-N 416.566 2.177 0 40 HEAB CC(C)(CN1CCCCC1)NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 19659947 JSHVDAAASIVJDR-MRXNPFEDSA-N 401.507 2.191 0 40 HEAB Cc1nc(CN(C)C(=O)c2ccc(=O)n(C)c2)nc2c1CCC(=O)N2CCC(C)C 19698000 XYWHBWQSXNEQBB-UHFFFAOYSA-N 411.506 2.081 0 40 HEAB Cc1nnc(NC(=O)c2cc(-c3ccccc3)n([C@H]3CCS(=O)(=O)C3)n2)s1 21000335 SNYBIRHWFSQLDT-ZDUSSCGKSA-N 403.489 2.322 0 40 HEAB Cn1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)c2ccccc21 22234215 GXSMQQQQXKYMFA-UHFFFAOYSA-N 405.454 2.225 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(CC(=O)N3CCCCCC3)CC2)c1C 22816592 TWOWDWDLWJVFLS-SFHVURJKSA-N 416.566 2.426 0 40 HEAB O=C(NCc1ccncc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 26113095 GUYFNWOKBPFNFR-OAQYLSRUSA-N 423.494 2.495 0 40 HEAB Cc1cc(C)n(-c2nnc(SCC(=O)N[C@H](C)c3ccc(F)cc3F)n2N)n1 32776496 GWRIMVONBZEIKK-LLVKDONJSA-N 407.450 2.042 0 40 HEAB C[C@@]1(c2ccc(NS(=O)(=O)c3ccccc3Br)cc2)NC(=O)NC1=O 32818934 YGWCVASCMSAPSF-INIZCTEOSA-N 424.276 2.305 0 40 HEAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(C(=O)OC)s1 36392278 GGEPXXHHGLLVMS-UHFFFAOYSA-N 404.444 2.407 0 40 HEAB O=C(NCCNC(=O)[C@H]1CCCN(C(=O)N2CCCC2)C1)c1ccccc1Cl 48286806 NMEXBICWHGUIDD-HNNXBMFYSA-N 406.914 2.114 0 40 HEAB COc1cc(NC(=O)Cn2c(C)nc(-c3ccccn3)cc2=O)cc(OC)c1OC 49404764 SZJHMNUESVUXRZ-UHFFFAOYSA-N 410.430 2.278 0 40 HEAB CCOc1ccccc1-n1ccn(CC(=O)N[C@H]2CCc3ccccc32)c(=O)c1=O 67256793 LPADFNYKEQMOKU-SFHVURJKSA-N 405.454 2.202 0 40 HEAB COc1ccc(CCNC(=O)Cn2cc(OCc3ccccc3)c(=O)cc2CO)cc1 71283780 QXJVWONAGBDGSN-UHFFFAOYSA-N 422.481 2.287 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)c3cccc(C(=O)N4CCCC4)n3)CC2)cc1 72295246 ONEAZCMTPVTASV-UHFFFAOYSA-N 406.486 2.483 0 40 HEAB CC[C@H](C(=O)N1CCC(C(=O)NCc2ccc(C)c(F)c2)CC1)N1CCCC1=O 72296013 BGDHVBQFABGONU-LJQANCHMSA-N 403.498 2.390 0 40 HEAB Cc1nc(O)c2nnn(C[C@H]3CCCN3C(=O)Cc3c(F)cccc3Cl)c2n1 72324972 XLGBJPAKUOSYCM-LLVKDONJSA-N 404.833 2.262 0 40 HEAB CC(=O)Nc1cccc(-c2nccnc2[C@H]2CCCN(C(=O)CN3CCOCC3)C2)c1 72358992 VCQLBQDRRCPDFW-IBGZPJMESA-N 423.517 2.140 0 40 HEAB COC(=O)COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)OC)cc1 85878409 WCRYLWTUQGBFTO-PXNSSMCTSA-N 410.378 2.411 0 40 HEAB biogenic Cc1ccc(-c2nc(CC(=O)N(C)CC(=O)N3CCC(C(=O)O)CC3)cs2)cc1 95970568 WCMMXVNHYCRFMH-UHFFFAOYSA-N 415.515 2.443 0 40 HEAB Cn1cc(-c2nc([C@H]3COCCN3C(=O)/C=C/c3c(F)cccc3F)no2)cn1 96001746 AZZYBDWXTIXDPA-SQRWCISFSA-N 401.373 2.362 0 40 HEAB COC(=O)N1c2ccccc2[C@]23[C@H]4N5CCC[C@@]4(CC[C@]12C(=O)OC)CC(=O)[C@H]3C5 96023666 WLIDZKOEMWHMRI-UYUNAAPYSA-N 410.470 2.270 0 40 HEAB biogenic Cc1ccc(CNC(=O)CN2N=N[C@@H]3C(=O)N(c4cc(C)cc(C)c4)C(=O)[C@@H]32)cc1 101083562 ZAEVOYHFMFTLEO-VQTJNVASSA-N 405.458 2.221 0 40 HEAB CCCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102530167 SXDAVWHCZUUBKB-SCNSOLTMSA-N 408.454 2.245 0 40 HEAB O=C(NCCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Br)cc1 104041539 UWCKIRXKWIAGIF-UOVKNHIHSA-N 404.264 2.378 0 40 HEAB aggregator Cc1cccc2c1cnn2CCCNC(=O)Cn1cc(I)cn1 223438814 XIGXCHPMEXFLJK-UHFFFAOYSA-N 423.258 2.352 0 40 HEAB COC(=O)c1cc(NS(=O)(=O)c2ccc(C)c(C(=O)OC)c2)cc(C(=O)OC)c1 223823827 RNULCUGDYRJKRQ-UHFFFAOYSA-N 421.427 2.156 0 40 HEAB CC(C)C(=O)Nc1nnc(S(=O)(=O)NCCSCc2ccccc2F)s1 224477627 KVSAGNNBBZKMJU-UHFFFAOYSA-N 418.541 2.483 0 40 HEAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCOc3ccccc3)s2)cc1 225105389 JCCQWZCHZZRANZ-UHFFFAOYSA-N 418.500 2.456 0 40 HEAB CCSc1nnc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)s1 225795602 QZKHLLAXKGUPNR-GFCCVEGCSA-N 414.534 2.206 0 40 HEAB O=C(NCCn1nc(-c2ccco2)ccc1=O)c1ccc(OCC2CCOCC2)nc1 244942661 CTUSHGROGTVNON-UHFFFAOYSA-N 424.457 2.134 0 40 HEAB CCOC(=O)C1CCN(C(=O)C2CCN(C(=O)c3ccc(OC)cc3)CC2)CC1 408970238 DFUOYGXMFYSPSI-UHFFFAOYSA-N 402.491 2.349 0 40 HEAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(N)=O)c1cc(Cl)ccc1Cl 409027376 BPMVKNPPAYTIIY-UHFFFAOYSA-N 416.286 2.497 0 40 HEAB CSCC[C@@H](C(=O)NCCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)n1cccc1 524729501 WBNCFYSTDOJRQE-HBFSDRIKSA-N 414.575 2.180 0 40 HEAB biogenic COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCCN(C)C)ccc21 643584125 UJASIMMJEFKKDQ-UHFFFAOYSA-N 404.555 2.011 0 40 HEAB NS(=O)(=O)c1ccc(O)c(NC(=O)[C@@H]2[C@H]3Cc4ccc(Br)cc4[C@H]32)c1 1137775207 SVCWTCNKKFPTPW-APHBMKBZSA-N 423.288 2.327 0 40 HEAB CN(c1ncc(Br)cn1)C1CN(c2ccc3nnc(C4CCC4)n3n2)C1 1565523356 LYEOHWWGCRNCFG-UHFFFAOYSA-N 415.299 2.269 0 40 HEAB Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)ccc12 3376778 UDRHFNRSTDRFOP-UHFFFAOYSA-N 416.455 2.369 0 40 HEAB O=C(Cn1cnc2ccc(Cl)cc2c1=O)NC(=O)Nc1ccc2c(c1)OCCO2 6553370 NHOXWLMBVDIWLE-UHFFFAOYSA-N 414.805 2.169 0 40 HEAB CCOC(=O)C1=C(CSc2nc(COc3ccc(C)cc3)n[nH]2)NC(=O)N[C@@H]1C 8227533 BPDPSGLLLSFEHO-GFCCVEGCSA-N 417.491 2.303 0 40 HEAB O=C(CSc1nnc2n1CCCCC2)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 8327639 MXUIVTDOQWNOJR-INIZCTEOSA-N 420.560 2.317 0 40 HEAB CN(C)c1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 8462579 IXSGOKXWAAAKAJ-UHFFFAOYSA-N 414.469 2.409 0 40 HEAB COC(=O)c1c(C)cccc1NCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 10185867 DCEZJVNIUAHRKR-KRWDZBQOSA-N 416.499 2.414 0 40 HEAB CC(C)c1cc(C(=O)NCc2nc3ccccc3[nH]2)nn1[C@H]1CCS(=O)(=O)C1 11906198 JGLLYOVXCKEEKV-ZDUSSCGKSA-N 401.492 2.172 0 40 HEAB CCN(C(=O)c1cccc2ncccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12270700 IQTTYMYRYLNFSN-UHFFFAOYSA-N 415.453 2.382 0 40 HEAB CCCCc1c(O)nc(SCC(=O)NCCc2ccc(OC)c(OC)c2)[nH]c1=O 13116403 GOUODOHMSBVEPO-UHFFFAOYSA-N 421.519 2.286 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(Cc3cccc(F)c3F)CC2)cc1 14244275 RQPUFXZGVISNMI-UHFFFAOYSA-N 409.458 2.463 0 40 HEAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O)cc1 17093098 QKUZXNAWEBVQLA-WRJYRGCMSA-N 422.503 2.066 0 40 HEAB CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@@H](O)CC(=O)O)[C@H]21 19045976 TUZYXOIXSAXUGO-IHQXFVPMSA-N 424.534 2.440 0 40 HEAB in-vitro Cc1cnc(NC(=O)[C@@H](NS(=O)(=O)c2cccc3nsnc23)C(C)C)s1 19079737 GGRKBCFNMGPVNL-LBPRGKRZSA-N 411.534 2.398 0 40 HEAB Cc1nc2c(c(=O)n1CC(=O)NCc1cccs1)CCN(Cc1ccccc1)C2 19286135 KHXQHYYHSDYZIO-UHFFFAOYSA-N 408.527 2.488 0 40 HEAB CC(C)NC(=O)[C@@H]1C[C@H](C2CCN(S(=O)(=O)c3cccc(F)c3)CC2)N(C)C1 19449778 LLHCUDZYNQBIEJ-VQIMIIECSA-N 411.543 2.071 0 40 HEAB O=C1CS[C@@]2(C(=O)N(CN3CCOCC3)c3ccccc32)N1c1ccc(F)cc1 20038442 ITLYPFVRLMZGIY-NRFANRHFSA-N 413.474 2.395 0 40 HEAB COc1cccc(NC(=O)N2CCN(Cc3nnnn3-c3ccc(C)cc3)CC2)c1 21150904 XTEOFAQSVVOFCX-UHFFFAOYSA-N 407.478 2.329 0 40 HEAB CC(C)COCCCNC(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1 25968830 YVUWHWCEFYQGFQ-UHFFFAOYSA-N 421.357 2.492 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)[C@@H]2Cc3ccccc3CN2)CC1 35360366 WFOSQGWXPHKAPA-IBGZPJMESA-N 407.470 2.307 0 40 HEAB C[C@H](NC(=O)CCC(=O)N1CC(=O)Nc2ccccc21)c1ccc2c(c1)OCCO2 36751954 YNOSONUMINLGCU-AWEZNQCLSA-N 409.442 2.401 0 40 HEAB O=C(Nc1ccc(OCC(F)(F)F)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1 40104349 PUFHMWOSLFZPSL-OAHLLOKOSA-N 401.385 2.483 0 40 HEAB COc1cccc(C(=O)NC2CCN(C(=O)CCS(=O)(=O)C3CCCC3)CC2)c1 40134189 ZSISMLIAVIMYRW-UHFFFAOYSA-N 422.547 2.164 0 40 HEAB C[C@H]1CN(c2ccc(NS(=O)(=O)c3ccc(C(N)=O)cc3)cc2F)C[C@H](C)O1 40152617 SSSZEZIRYYJFCC-STQMWFEESA-N 407.467 2.339 0 40 HEAB COc1cccc(C(=O)NC2CCN(C(=O)c3c[nH]c(C(=O)N4CCCC4)c3)CC2)c1 40154438 KGCAFROPYJQBDB-UHFFFAOYSA-N 424.501 2.294 0 40 HEAB Cn1c(C(F)(F)F)nc2cc(NC(=O)C(=O)N[C@H](CO)Cc3ccccc3)ccc21 40283026 PQPHSRDRIWDGNH-AWEZNQCLSA-N 420.391 2.250 0 40 HEAB CCCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(OC)cc2OC)c1=O 57478810 ZAIRLTBXQMMPCA-UHFFFAOYSA-N 403.460 2.291 0 40 HEAB CCCc1nnc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n12 57522630 HRODIGAVRBPAEO-UHFFFAOYSA-N 419.441 2.407 0 40 HEAB O=C(NCCC(=O)N1CCOCC1)NCc1ccc(CN2CCc3ccccc32)cc1 58166846 TXOJJTAIKINMMG-UHFFFAOYSA-N 422.529 2.297 0 40 HEAB COC(=O)[C@]1(CCN2CCOCC2)C(=O)C[C@H]2CC[C@@H]1N2Cc1ccc(F)cc1 72340196 PLUCSWSEINOFSF-DXIQSLLYSA-N 404.482 2.013 0 40 HEAB CN(CC(=O)N[C@H](C(N)=O)c1cccc(Br)c1)c1ccc(Cl)cn1 83857509 OMRJEISCJUPAGZ-HNNXBMFYSA-N 411.687 2.277 0 40 HEAB O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(Cc2ccc(F)cc2)n1 96222244 AEBXAHKXFJMODF-INIZCTEOSA-N 422.420 2.004 0 40 HEAB biogenic Cc1nc(NC(=O)CC[C@@H]2NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)sc1C 96231535 MNARCEZQAVKCAR-ZDUSSCGKSA-N 416.459 2.328 0 40 HEAB COc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2[nH]c(N3CCC[C@H](C)C3)nc(=O)c21 139082366 YJBZJDFIHHFIGG-QWHCGFSZSA-N 411.462 2.079 0 40 HEAB CCc1cccc(CC)c1NC(=O)COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 165685213 NMWJMAUTELIPCE-CPLUKWAASA-N 412.486 2.324 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NCc1ccc([C@H](O)c2ccco2)s1 206687989 GUPMWPQTXIBGAA-GOSISDBHSA-N 414.439 2.084 0 40 HEAB O=C(O)c1ccc(NC[C@H]2CCCO2)c(S(=O)(=O)NCCc2ccccc2)c1 217483567 CKYFVIZIVNXOFN-QGZVFWFLSA-N 404.488 2.497 0 40 HEAB COC[C@@H](C)NS(=O)(=O)c1ccc(NCCc2ccc(OC)cc2)c(C(=O)O)c1 217666009 PQNZUUISKHNFIB-CQSZACIVSA-N 422.503 2.361 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N[C@@H](C)COc1ccccc1 224835525 CNEISNIHQRUKOJ-INIZCTEOSA-N 420.531 2.462 0 40 HEAB COc1ccc(Cl)cc1NC(=S)NCCN1CCN(c2ncccn2)CC1 225218576 VXYXYNHHSHLZJT-UHFFFAOYSA-N 406.943 2.247 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)NC[C@](O)(c2ccoc2)c2cccs2)cc1 238877143 OIKFNFXYWQMEPW-SFHVURJKSA-N 407.469 2.342 0 40 HEAB CC(=O)N1CCN([C@@H]2CC[C@@H](N(C)C(=O)c3oc4c(F)cccc4c3C)[C@H]2O)CC1 257229202 FXDIAYWOZBWASC-GUDVDZBRSA-N 417.481 2.008 0 40 HEAB CC(=O)N1CCC(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(N)=O)C2)CC1 257235756 GZHAKOCJOGMGSD-LPHOPBHVSA-N 421.925 2.070 0 40 HEAB CCOCCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2OC)C1 408590107 JFIFKMCUMWJBCD-AWEZNQCLSA-N 418.943 2.292 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccccc1C(F)(F)F 408651438 AYAZTVQYWJBPJN-BNBDDXAPSA-N 424.375 2.218 0 40 HEAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408655642 HXCQNQBSTNIFMD-XRJOUIEWSA-N 414.433 2.139 0 40 HEAB COc1ccc(CCN2C(=O)[C@@H](C(N)=O)[C@H]3C[C@@]2(C)Oc2ccccc23)cc1OC 524730625 PVKNLWFJCJEIOG-LERMDLETSA-N 410.470 2.473 0 40 HEAB biogenic Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nncs3)cc2)cc1 534886223 SKNVXKGFZMWFRH-UHFFFAOYSA-N 410.502 2.448 0 40 HEAB CCCc1nc(CN2CCC[C@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)cs1 583621787 QTIJTKJSOBCAMZ-KRWDZBQOSA-N 417.579 2.451 0 40 HEAB O=C(O)c1cc(S(=O)(=O)N2CC[C@@H](Oc3cnc4ccccc4n3)C2)ccc1F 618255665 VJJCBYOIKDSDFQ-GFCCVEGCSA-N 417.418 2.309 0 40 HEAB CC[C@@H](C)NC(=O)Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O 669518571 LJQQFLCEXCVRPF-LLVKDONJSA-N 404.268 2.235 0 40 HEAB COC[C@]1(CO)CCN(C(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)C1 1611331445 UQNADCAGDYUXFG-HSZRJFAPSA-N 407.470 2.165 0 40 HEAB Cc1cc(OC[C@@]2(O)CCCN(CC(=O)N=c3[nH]onc3C)CC2)cc(C)c1Cl 2037912765 ZJHLWUXWQDQPLK-HXUWFJFHSA-N 422.913 2.305 0 40 HEAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1nnn(C)n1 1267320 VTLWMDFUTXMATB-ONEGZZNKSA-N 417.061 2.396 0 40 HEAB O=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)NC(=O)NCc1ccccc1 3504663 JPSNFCLFMVMAJC-MRXNPFEDSA-N 413.455 2.059 0 40 HEAB COCCNC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1cc(C)cc(C)c1 4848385 ZKYCWTCKLKXQIN-UHFFFAOYSA-N 418.519 2.274 0 40 HEAB CN1C(=O)N(C)C(=O)C2(Cc3cc(C(F)(F)F)ccc3N3CCSC[C@H]32)C1=O 4914336 NEMYAPXOUKMRMD-ZDUSSCGKSA-N 413.421 2.220 0 40 HEAB Cc1ccc(NC(=O)[C@H]2CC(=O)N=C(N3CCN(c4ccccc4F)CC3)N2)cc1 4914964 BXWRPFRFVGLYGK-GOSISDBHSA-N 409.465 2.139 0 40 HEAB O=C(OC[C@@H]1OCO[C@@H]1[C@@H]1OCO[C@H]1COC(=O)c1ccccc1)c1ccccc1 5028407 JNYZXFPYTPXNQZ-LWYYNNOASA-N 414.410 2.183 0 40 HEAB biogenic COc1ccccc1OCCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 5937730 DLLWAKUOFDIDSL-UHFFFAOYSA-N 420.487 2.124 0 40 HEAB O=C(COc1ncnc2sc(-c3ccccc3)cc12)N[C@H]1CCS(=O)(=O)C1 6947063 KIKVERMCSMCIPG-ZDUSSCGKSA-N 403.485 2.040 0 40 HEAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(=O)NCC(F)(F)F 7067544 QDGBIQIICLEFSR-UHFFFAOYSA-N 405.332 2.213 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2CN(c3ccc(F)cc3)C(=O)O2)cc1 9137137 ZUDSFTGDWJIKRY-MRXNPFEDSA-N 407.423 2.088 0 40 HEAB CCOC(=O)[C@H](C(=O)CN1CCN(c2cccc(OC)c2)CC1)c1nc(C)cs1 9589149 KKDKFEZPGQPCRL-LJQANCHMSA-N 417.531 2.498 0 40 HEAB C[C@H](OC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(=O)N1c2ccccc2C[C@@H]1C 11672078 LQHYUYRBSDWLPK-UOVPBQLFSA-N 410.470 2.237 0 40 HEAB O=C(Cc1csc(NC(=O)c2ccc(=O)[nH]c2)n1)NCCc1c[nH]c2ccccc12 12440098 JELSKXAGWOKYRL-UHFFFAOYSA-N 421.482 2.466 0 40 HEAB COc1ccccc1N1CCN(CC(=O)N2CCN(Cc3ccccc3C)CC2)CC1 12553668 IFECCFPBTXDKGN-UHFFFAOYSA-N 422.573 2.470 0 40 HEAB NC(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 12790758 SUQCLIDFWAXSRM-KRWDZBQOSA-N 402.472 2.473 0 40 HEAB O=C(CCC(=O)N1CCN(C(=O)c2ccncc2)CC1)c1ccc2c(c1)OCCCO2 12933770 XKLREVWZNKSLGY-UHFFFAOYSA-N 423.469 2.190 0 40 HEAB CN(CCOc1ccc(Br)cc1)C(=O)CSc1nnnn1C1CC1 12944681 QSWOFCGBBYLNKB-UHFFFAOYSA-N 412.313 2.400 0 40 HEAB COc1ccccc1CNC(=O)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(C)C 12946696 VPNIZPRTNZKXGG-GOSISDBHSA-N 401.488 2.075 0 40 HEAB C[C@@H](Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)NC[C@H]1CCCO1 13013516 BVYMJMPLNLQNLJ-ZWNOBZJWSA-N 413.450 2.036 0 40 HEAB O=C1CC[C@H](C(=O)N2CCC(c3nc4ccccc4cc3C(=O)N3CCCC3)CC2)N1 13267592 YHEYSDGECUHYPH-HXUWFJFHSA-N 420.513 2.455 0 40 HEAB O=C(CCCN1CCCC1)N1CCC[C@@H](C2=NS(=O)(=O)c3ccccc3N2)C1 19375628 TUDQDCNRWIASJN-MRXNPFEDSA-N 404.536 2.314 0 40 HEAB COc1ccc(CC(=O)N2CCC[C@H](Cn3nnc(-c4cccnc4)n3)C2)cc1OC 19560488 VKEWKTIQTGMKKR-KRWDZBQOSA-N 422.489 2.234 0 40 HEAB COCC(=O)N1CCC[C@H](c2nc(C)c3c(n2)N(Cc2cccc(OC)c2)C(=O)C3)C1 19744458 FTVGKRAFUQHIHQ-KRWDZBQOSA-N 424.501 2.235 0 40 HEAB Cc1cc(C)n(CC(=O)N2CCC[C@@H](N(C)S(=O)(=O)Cc3ccccc3)CC2)n1 19749703 SRHJJEIIECKKCR-HXUWFJFHSA-N 418.563 2.343 0 40 HEAB O=C(C[C@]1(O)C(=O)N(CN2CCOCC2)c2ccccc21)c1ccc(Cl)s1 19991159 VQSREMFFLIWFRF-LJQANCHMSA-N 406.891 2.498 0 40 HEAB COc1ccc(O)c(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1 21367419 RILDGRIUFTYMNI-UHFFFAOYSA-N 404.444 2.236 0 40 HEAB COc1ccc(NC(=O)COC(=O)C2CCN(C(=O)C(C)(C)C)CC2)cc1OC 21510765 IJMNYEXXEOFCCX-UHFFFAOYSA-N 406.479 2.470 0 40 HEAB C[C@@H](NC(=O)c1ccc(Cl)cc1N)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 22012452 VPTCDDUYCQBXQL-NSPYISDASA-N 421.835 2.498 0 40 HEAB in-vitro Cn1cccc1C(=O)NCCNS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 24842256 SIRCLGFYAJHMDR-UHFFFAOYSA-N 409.817 2.406 0 40 HEAB O=C(NCCCc1nc2ccccc2[nH]1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 28940971 FSVUDVOMUUVMCJ-HNNXBMFYSA-N 420.469 2.436 0 40 HEAB O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccccc1Cl 34857740 NWMCBRMMSYMAEW-IBGZPJMESA-N 415.877 2.263 0 40 HEAB O=S(=O)(c1cccs1)N1CCN(Cc2nc(-c3ccc(F)cc3)no2)CC1 35436170 HXHINGXGVUMWTA-UHFFFAOYSA-N 408.480 2.444 0 40 HEAB O=C(Cc1ccccc1)N1CCC[C@@H](C(=O)N2CCN(Cc3ccccn3)CC2)C1 40073907 BZQJDCGOLQWMJT-OAQYLSRUSA-N 406.530 2.207 0 40 HEAB Cc1cc(F)ccc1NC(=O)Cn1cnc2c(nnn2Cc2cccc(F)c2)c1=O 40478234 PINCEMFCTGWKHH-UHFFFAOYSA-N 410.384 2.262 0 40 HEAB CCN(CC)CC1CCN(C(=O)[C@H](Cc2cccc(OC)c2)n2nnnc2C)CC1 48333371 QIABYCKERJQIGM-NRFANRHFSA-N 414.554 2.354 0 40 HEAB COc1ccccc1N1CCN(CCNS(=O)(=O)c2cccc(Cl)c2)CC1 56997587 FTOGDXVVSMHSKQ-UHFFFAOYSA-N 409.939 2.449 0 40 HEAB Cc1ccc(S(=O)(=O)NCCNC(=O)[C@@H]2CCCN(Cc3ccccc3)C2)cc1 57154789 WWDOYWYLWNJGDC-HXUWFJFHSA-N 415.559 2.302 0 40 HEAB COc1ccc(NC(=O)COc2cc(C)ccc2C)c(N2CCN(C(C)=O)CC2)n1 58266281 YZJWSHMCHKATOC-UHFFFAOYSA-N 412.490 2.393 0 40 HEAB CCCO[C@H]1CCCN(CC(=O)N2CC[C@H](c3cc(=O)n4c(n3)CCCCC4)C2)C1 72373084 UMUHEGOBNPTIDY-OALUTQOASA-N 416.566 2.177 0 40 HEAB COc1ccc(C[C@@](C)(O)CNC(=O)C(=O)Nc2cc(Cl)ccc2OC)cc1 77184892 OIBOFAXXTFEEGD-HXUWFJFHSA-N 406.866 2.406 0 40 HEAB COc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)cc1 96286306 IJLOHBORACZXQN-IRXDYDNUSA-N 413.821 2.281 0 40 HEAB COc1ncc(C(=O)N2Cc3nc4c(-c5ccccc5)c(C)nn4c(O)c3C2)cn1 100215427 JRKIDDWNJRLQPM-UHFFFAOYSA-N 402.414 2.365 0 40 HEAB Cc1nnc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)s1 101421060 WYTLOKUMSCCBSU-ZOFXXKQRSA-N 408.483 2.203 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)NCc2cccnc2)CC1 107946479 JVZPYSCWTOWTLG-UHFFFAOYSA-N 403.504 2.116 0 40 HEAB C[C@]12CC[C@@H]3[C@@]45CC[C@H](O)C[C@@]4(O)CC[C@@]3(OC5=O)[C@@H]1CC[C@@H]2C1=CC(=O)OC1 119202313 MTQSAMMLWOELET-NYHYSJHRSA-N 402.487 2.264 0 40 HEAB CCOC(=O)[C@]1(CCSC)N[C@H](c2ccc(Cl)cc2)[C@@H]2C(=O)N(C)C(=O)[C@H]21 245230773 YNGKJUVRHKTHDE-NXEZDXNNSA-N 410.923 2.270 0 40 HEAB COc1cc(/C=c2\sc3ncnn3c2=O)ccc1OCC(=O)Nc1ccccc1C 256055500 JCNKINKWCXWYPB-ZDLGFXPLSA-N 422.466 2.033 0 40 HEAB CCc1nc2ccccc2n1CCC(=O)N1CC[C@H](O)[C@@H](NC(=O)C(C)C)CC1 257240349 HTCDMDRHWQXJNC-HKUYNNGSSA-N 400.523 2.113 0 40 HEAB CCCCCNC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 408592886 KRFOABSMLUCDDJ-UHFFFAOYSA-N 404.916 2.046 0 40 HEAB CC(C)[C@@H](C(=O)OCC(=O)N[C@@H](C)c1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408672483 ZKQXQSVOQDGIKH-JDHSSPPPSA-N 424.497 2.239 0 40 HEAB COc1ccc(S(=O)(=O)N(CC(=O)NC(C)C)Cc2ccccc2)cc1OC 408771847 IRADDRXRWLQLKL-UHFFFAOYSA-N 406.504 2.419 0 40 HEAB CS(=O)(=O)N1CCC[C@H](NC(=O)c2cccc(-n3nccc3C(F)(F)F)c2)C1 501892057 FMOGWCBYAKAXPR-ZDUSSCGKSA-N 416.425 2.045 0 40 HEAB Cn1cc(C(=O)N2C[C@H]3OC[C@@H](CNC(=O)c4ccncc4)[C@H]3C2)c2ccccc21 575403858 KBECWQCQRRVTHV-HGHGUNKESA-N 404.470 2.090 0 40 HEAB CCn1cc(-c2noc(CNC(=O)[C@@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)n2)cn1 575414285 ASTBCADQMCFWSZ-OAHLLOKOSA-N 408.462 2.239 0 40 HEAB O=C(Cn1c(=O)n(C[C@@H]2CCCO2)c(=O)c2sccc21)Nc1cccc(F)c1 1775968139 KEZRKJAKRLXEJN-AWEZNQCLSA-N 403.435 2.182 0 40 HEAB Cc1cc([C@H]2c3c(n(C)c(=O)n(C)c3=O)N=C3c4ccccc4C(=O)[C@@H]32)cc(C)c1O 822821 OCDPRNTWJSITFA-IAGOWNOFSA-N 415.449 2.485 0 40 HEAB Cc1c(NC(=O)CSc2nc(-c3ccncc3)n[nH]2)c(=O)n(-c2ccccc2)n1C 1443198 AVLLDPPTBLQOBN-UHFFFAOYSA-N 421.486 2.395 0 40 HEAB COc1ccc(N2C[C@H](C(=O)N[C@H](C(=O)NCc3ccco3)C(C)C)CC2=O)cc1 5266737 QLZSLIYCCLEARL-QRWLVFNGSA-N 413.474 2.098 0 40 HEAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccc2c(c1)OCO2 6084514 LFLXQROTEPVDSE-UHFFFAOYSA-N 416.499 2.449 0 40 HEAB O=C(COc1ccccc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 6266803 SROWZANWLAJQPR-UHFFFAOYSA-N 410.879 2.378 0 40 HEAB CCSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1 7717304 BQRMMJCYFFDKTQ-JTQLQIEISA-N 406.489 2.413 0 40 HEAB O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)NCc1ccco1 7735344 MNDZZQGBSTZQEJ-UHFFFAOYSA-N 402.472 2.467 0 40 HEAB COc1ccccc1OCC(=O)OCC(=O)Nc1cc(Cl)ccc1-n1cncn1 7795149 RYKQLWXWVNGAQQ-UHFFFAOYSA-N 416.821 2.490 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)/C=C/c3c(C)nn(C)c3C)CC2)c1 8379995 GYNLUKHMVIDHOP-CMDGGOBGSA-N 416.547 2.200 0 40 HEAB COc1ccc(OC)c(NC(=O)C[C@@H](NCCNc2cccc(C)c2)C(=O)O)c1 8414799 DNVVWRIVHAWWAC-GOSISDBHSA-N 401.463 2.496 0 40 HEAB COc1ccc(CCN(C)C(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)cc1OC 8939762 CSDZBEOCZOOVDE-QRQCRPRQSA-N 417.506 2.205 0 40 HEAB CC(=O)c1cc2c(cc1NC(=O)[C@@H]1CCC(=O)N1[C@@H]1OC(=O)c3ccccc31)OCO2 9034062 QVOQUELJNHAFQI-HRAATJIYSA-N 422.393 2.417 0 40 HEAB biogenic CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1nonc1NC(C)=O 9877510 OIFVALYERUIGCU-UHFFFAOYSA-N 417.451 2.046 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 10288209 SCWDHXGPEMPQHC-UHFFFAOYSA-N 424.544 2.089 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2ccc(F)cc2N)NC(=O)N[C@@H]1c1cccs1 10919023 ZDQYUIQMLJYYMK-MRXNPFEDSA-N 419.434 2.498 0 40 HEAB Cc1ccccc1CNC(=O)CN1CC[C@@]2(CCC1=O)CNC(=O)c1ccccc1O2 12086599 GZLINNYCGBXAIQ-DEOSSOPVSA-N 421.497 2.185 0 40 HEAB NC(=O)[C@H]1CC(C(=O)N2CCC(c3ccc(O)cc3)CC2)=NN1c1ccc(F)cc1 12982068 OQWANRFBSFERDY-HXUWFJFHSA-N 410.449 2.358 0 40 HEAB CCCNC(=O)[C@H](C)NC(=O)c1cc(C)c(C)c(S(=O)(=O)N2CCC(C)CC2)c1 12994511 XLAXDCJEERXYJQ-KRWDZBQOSA-N 423.579 2.369 0 40 HEAB Cc1cc(-c2cnc(N3CCOCC3)nc2C2CCN(Cc3c[nH]cn3)CC2)on1 19123224 PCYUIUMAFIMSBZ-UHFFFAOYSA-N 409.494 2.379 0 40 HEAB NC(=O)[C@@H]1CCCN(Cc2c(C3CCN(C(=O)C4CCC4)CC3)[nH]c3nccnc23)C1 19404235 FLGIFGGADWBSHC-QGZVFWFLSA-N 424.549 2.161 0 40 HEAB C[C@H](C(=O)NCCc1nc(C(C)(C)C)cs1)N1C(=O)c2ccccc2S1(=O)=O 19659348 XGIIPTKHJVAECK-GFCCVEGCSA-N 421.544 2.333 0 40 HEAB COCCN1C[C@H](c2cc(N(C)C)nc(CN(C)Cc3ccc(F)cc3)n2)CC1=O 19697384 PSZMGHOOTAEYGL-QGZVFWFLSA-N 415.513 2.276 0 40 HEAB CC(=O)N1CCC[C@H]1c1nc(CN(C)CC(=O)NC2CCCCC2)cc(N(C)C)n1 19760220 LMHLFWKBNBAIPE-IBGZPJMESA-N 416.570 2.107 0 40 HEAB O=C(O)[C@H](c1c[nH]c2cc(F)ccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1 20728675 NGUUMEWCJNNBDN-IBGZPJMESA-N 417.462 2.439 0 40 HEAB CN(C)CCN(CC1(c2ccc(Cl)cc2Cl)CC1)[C@H]1CS(=O)(=O)C[C@@H]1O 22026653 VHNRYGFZHVFUCZ-IRXDYDNUSA-N 421.390 2.047 0 40 HEAB COc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(C)CC2)cc1OC 22458857 LOLUNQRCYQWQHN-INIZCTEOSA-N 403.508 2.159 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2ccccc2S(C)(=O)=O)cc1 23694535 ANGLUKAIQCXMCD-UHFFFAOYSA-N 424.544 2.051 0 40 HEAB CN(Cc1cnn(Cc2ccccc2)c1)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O 23866938 VJFVGLMSEACMPO-UHFFFAOYSA-N 417.469 2.312 0 40 HEAB C[C@H](C1CC1)N(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1 24673398 HLEVACHMTBNWDY-QGZVFWFLSA-N 415.559 2.293 0 40 HEAB Cc1cc(=O)n2nc(C(F)(F)F)nc2n1C[C@@H](O)COc1ccc(Cl)cc1 24843898 YIOOUVZMGGGEEM-LLVKDONJSA-N 402.760 2.312 0 40 HEAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)[C@@H]1CCCc2ccccc21 25673367 OCMGNILCVKOALG-HXUWFJFHSA-N 414.527 2.444 0 40 HEAB COCCn1nc(C(=O)NCc2ccc(CN3CCc4ccccc43)cc2)ccc1=O 27589220 HCMITZNSTTZHCD-UHFFFAOYSA-N 418.497 2.382 0 40 HEAB CNC(=O)NC(=O)[C@@H](C)Sc1nnc(N2CCC[C@H](C)C2)n1Cc1ccco1 36413123 DRDXPGXYIPXWQY-QWHCGFSZSA-N 406.512 2.092 0 40 HEAB Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCC[C@@H](C(=O)Nc2nncs2)C1 47479077 SLMRGLDHIMCGDU-OAHLLOKOSA-N 404.540 2.427 0 40 HEAB CCS(=O)(=O)N1CCC[C@H](C(=O)NCc2ccccc2CN2CCCCC2)C1 58051244 DHNSJAGOCCUDEB-FQEVSTJZSA-N 407.580 2.350 0 40 HEAB COc1ccc(S[C@H](C)C(=O)N2CCCC[C@@H]2CCNS(C)(=O)=O)cc1 72272903 KPWVMQPVSONWAR-HUUCEWRRSA-N 400.566 2.496 0 40 HEAB CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(OCC(N)=O)cc1 72297617 UYRLWDDYFPYXAH-RDJZCZTQSA-N 405.495 2.364 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@](C)(CC)CC(=O)O)ccc1OC 95970266 WVGAMAUSBVAWME-GOSISDBHSA-N 400.497 2.099 0 40 HEAB O=C(O)CC1(NC(=O)c2cn(-c3ccc(Br)cc3)cn2)CCOCC1 95989450 UISONMLIORCBTM-UHFFFAOYSA-N 408.252 2.389 0 40 HEAB COc1cc(F)c(S(=O)(=O)Nc2cc(-n3cnnn3)ccc2Cl)cc1OC 95995740 ZZFABQPPNRWXGA-UHFFFAOYSA-N 413.818 2.273 0 40 HEAB Cc1ccnn1CCSCC(=O)N1[C@H]2CC[C@H]1Cn1c(nc3ccccc3c1=O)C2 100119389 CQIPDQIKBXZOTD-IRXDYDNUSA-N 423.542 2.251 0 40 HEAB COc1ccc(S(=O)(=O)NCCOc2ccccc2)cc1C(=O)N1CCCC1 224029742 NPIPGINENKPREV-UHFFFAOYSA-N 404.488 2.289 0 40 HEAB CS(=O)(=O)N(CCCC(=O)NC[C@@H]1COc2ccccc2O1)c1ccccc1F 225276903 RMABUMXQGJORBP-OAHLLOKOSA-N 422.478 2.328 0 40 HEAB O=C(c1cc2n(n1)CCCC2)N1CCN(C(=O)c2cc(-c3cccs3)n[nH]2)CC1 252497397 QGGQAKGBONGWFN-UHFFFAOYSA-N 410.503 2.269 0 40 HEAB Cc1ccsc1CN1CC[C@]2(CCn3c2nn(Cc2cccs2)c(=O)c3=O)C1 306124744 BYBPZJCCZGYAKZ-FQEVSTJZSA-N 414.556 2.432 0 40 HEAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl 409393082 VFWFGNUWJHMKEB-UHFFFAOYSA-N 404.916 2.046 0 40 HEAB C[C@@H](C(=O)NC[C@H]1CCn2ncc(C(N)=O)c2C1)c1ccc(Br)cc1 577302906 FBWXTJUGZGCJBW-NEPJUHHUSA-N 405.296 2.227 0 40 HEAB COCCN(C)c1cnn([C@@H]2CCCN(C(=O)[C@H](C)c3cccs3)C2)c(=O)c1 583621454 MTWXMLUTXUMGFN-HZPDHXFCSA-N 404.536 2.355 0 40 HEAB Cc1ccc(C(=O)N2CC[C@@H](C)[C@@H](O)C2)cc1S(=O)(=O)NCc1ccccc1 1546293284 OIAWPHQJAAWNRD-BEFAXECRSA-N 402.516 2.316 0 40 HEAB C[C@@H](CO)NS(=O)(=O)c1ccc(C(=O)NCc2ccc(C(C)(F)F)cc2)cc1 1569746483 FKKWHKUJDKGUOF-ZDUSSCGKSA-N 412.458 2.387 0 40 HEAB CCc1nc(N2C[C@@H]3CN(C(=O)Cc4ccccc4OC)C[C@H]3C2)nc(O)c1F 1888882160 NLODCQFJRQRFAI-GJZGRUSLSA-N 400.454 2.030 0 40 HEAB O=C(COC(=O)CCC(=O)OCC(=O)OCc1ccccc1)COc1ccccc1 2061001080 ZOFVNQFZVJOABT-UHFFFAOYSA-N 414.410 2.245 0 40 HEAB CCn1ncc(Cn2cc(NS(=O)(=O)c3c(C)nn(C(F)F)c3C)cn2)c1C 2803460 PIBLTZPSXHPOHT-UHFFFAOYSA-N 413.454 2.465 0 40 HEAB Cc1c(NC(=O)COC(=O)Cn2cnc3ccccc32)c(=O)n(-c2ccccc2)n1C 3293086 XPNKWELYNCJCSS-UHFFFAOYSA-N 419.441 2.016 0 40 HEAB Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(-c3ccccc3)n2N)cc1 3444529 DYSUIKIGZXSPJH-UHFFFAOYSA-N 410.503 2.157 0 40 HEAB CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1 4325670 TXAJZZKGUNCVRN-INIZCTEOSA-N 418.471 2.467 0 40 HEAB Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)C(=O)NC2CCCC2)c2ccco2)cc1 4518994 MRVPPICBUHRBDO-SFHVURJKSA-N 404.488 2.278 0 40 HEAB COc1ccc(-n2ccn(CC(=O)Nc3ccccc3F)c(=O)c2=O)cc1Cl 4570042 ACDLFIGJMWPRLO-UHFFFAOYSA-N 403.797 2.439 0 40 HEAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1ccc(F)cc1Cl 6540196 BDSFMTOJURXEDX-UHFFFAOYSA-N 413.858 2.064 0 40 HEAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3OC)n2N)cc1 6552331 XQGUAKISZVLDCI-UHFFFAOYSA-N 415.475 2.416 0 40 HEAB COC(=O)c1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 6611386 PRPNLVMHWBZAQD-UHFFFAOYSA-N 403.387 2.295 0 40 HEAB C[C@@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)c1nc2ccccc2c(=O)[nH]1 7140345 RKYVKTCDMBDVLZ-CYBMUJFWSA-N 412.446 2.172 0 40 HEAB COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(OC)cc2)cc1 8413702 BTEQHCDIEYBEAZ-UHFFFAOYSA-N 414.414 2.382 0 40 HEAB COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCC(C(N)=O)CC1 9320570 HGSHQNGUXYUCLL-UHFFFAOYSA-N 422.528 2.396 0 40 HEAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1 10042963 GPMLQVVQVDBFCB-OAHLLOKOSA-N 400.504 2.077 0 40 HEAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N[C@@H](C(N)=O)c1ccccc1 10268624 OLRUTZITWFSTCQ-OAHLLOKOSA-N 420.395 2.035 0 40 HEAB O=C(NC1CCN(C(=O)CCn2cnc3ccccc3c2=O)CC1)c1ccccc1 10783475 NXYNNDDSWKAPRA-UHFFFAOYSA-N 404.470 2.208 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](Cc2cn(C)c3ccccc23)C(=O)O)cc1F 11737074 MIRMFEWWXOBRMR-INIZCTEOSA-N 406.435 2.300 0 40 HEAB CN(C(=O)CN1CC[C@@]2(CCC1=O)CNC(=O)c1ccccc1O2)C1CCCCC1 12086585 ICXTWCZPZOJQAP-QHCPKHFHSA-N 413.518 2.351 0 40 HEAB Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)N[C@H](C)CCc3ccccc3)[C@@H]4C2=O)no1 13626098 UARBUGLCFYZGSF-NAUBLBJESA-N 407.470 2.407 0 40 HEAB COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)NC3CCCCC3)=C2)c1 15673511 GSKIHSHTJGIUCQ-UHFFFAOYSA-N 407.492 2.016 0 40 HEAB CNC(=O)c1sc2ncccc2c1[C@H]1CCN(C(=O)CCn2nc(C)nc2C)C1 19702255 BEXXXEKWSZEYGO-AWEZNQCLSA-N 412.519 2.270 0 40 HEAB CNc1nc([C@H]2CCCN(C)C2)nc2c1CCN(S(=O)(=O)c1ccc(F)cc1)C2 19708717 FMAMXNFFTAOXJI-AWEZNQCLSA-N 419.526 2.214 0 40 HEAB CNc1cc(C(=O)N2CC[C@@H](c3cc(C(=O)NCCO)c4ccccc4n3)C2)ccn1 19756952 DFFYBTNCFVBFSV-MRXNPFEDSA-N 419.485 2.023 0 40 HEAB COc1ccc(NC(=O)C(=O)N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cc1 20729107 YINRRVWSGLNXAH-UHFFFAOYSA-N 406.442 2.100 0 40 HEAB O=C(Nc1ccccc1)C1CCN(C(=O)CN2CCN(c3ccc(O)cc3)CC2)CC1 22057557 UWTKOWCPWPDWCG-UHFFFAOYSA-N 422.529 2.392 0 40 HEAB Cc1ccc(O[C@H](C)C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1 22385155 WDZYBGHZCSXKRA-QGZVFWFLSA-N 406.486 2.343 0 40 HEAB CCc1nc2sc([C@H](c3cccc(F)c3)N3CCC(C(N)=O)CC3)c(O)n2n1 22853750 DMEJHGVRTYNBKN-HNNXBMFYSA-N 403.483 2.485 0 40 HEAB O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCC[C@H](C(F)(F)F)C1 23173093 AISMGDRFXCVRSY-AWEZNQCLSA-N 405.442 2.283 0 40 HEAB CS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc(CN3CCCC3)cc2)cc1 24051886 QIFTVRMAWGPNOV-UHFFFAOYSA-N 408.545 2.164 0 40 HEAB C[C@H](C(=O)Nc1ccc(C(=O)c2nccn2C)cc1)N1C(=O)c2ccccc2C1=O 24596596 SGCWFNSKZBPDCP-CYBMUJFWSA-N 402.410 2.274 0 40 HEAB COc1ccc(CN2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)cc1 24863863 UXIZNXULDMJNRF-UHFFFAOYSA-N 407.470 2.026 0 40 HEAB CCCCNS(=O)(=O)c1cccc(NC(=O)Cn2c(=O)cnc3ccccc32)c1 28334704 CXDFFCULVISRPV-UHFFFAOYSA-N 414.487 2.114 0 40 HEAB CCCN(C[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2 29322575 LDUMWBSSMXVPIG-AWEZNQCLSA-N 418.471 2.258 0 40 HEAB COc1ccccc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1CC(N)=O 32741931 JFKOGDFVXWGZTK-UHFFFAOYSA-N 411.487 2.478 0 40 HEAB Cc1cc(=O)n2nc(N3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)sc2n1 32905158 SPHPGHBZEOHNCK-UHFFFAOYSA-N 412.471 2.330 0 40 HEAB CCNC(=O)CN1CCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)CC1 40060371 FASREOATUNGKPO-UHFFFAOYSA-N 404.898 2.208 0 40 HEAB O=C(NCc1cc(Br)cs1)N1CCN(C(=O)[C@H]2CCCO2)CC1 47040790 NDQLGVFBWLCLTF-CYBMUJFWSA-N 402.314 2.043 0 40 HEAB Cc1nccn1-c1cc(CNC(=O)C2=NN(Cc3ccccc3)C(=O)CC2)ccn1 48375304 JFSVZTQTJGXQSS-UHFFFAOYSA-N 402.458 2.371 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCN(Cn3c(=O)oc4ccccc43)CC2)cc1 57293351 KIFYFXYJMFXRMD-UHFFFAOYSA-N 401.488 2.257 0 40 HEAB CCOC(=O)C1=C(CN2CCSCC2)NC(=O)N[C@H]1c1ccccc1OCC 57415836 OMPLIDXSDAGZMF-SFHVURJKSA-N 405.520 2.305 0 40 HEAB COC(=O)c1sccc1N1C(=O)C/C(=C\c2ccc3c(c2)n(C)c(=O)n3C)C1=O 71283640 NGKJWFCRRUTPKA-XYOKQWHBSA-N 411.439 2.072 0 40 HEAB CC(C)[C@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1ccccc1F 72405598 OSBMJEXXEQXRKJ-KRWDZBQOSA-N 400.458 2.111 0 40 HEAB COC(=O)[C@@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCC2)c1)c1ccccc1F 79094267 JKTQGYMYKHSJAE-KRWDZBQOSA-N 424.425 2.003 0 40 HEAB O=C(c1cccnc1N1CCCC1)N1CCC[C@@H](S(=O)(=O)NC2CCCC2)C1 96005294 QFBQLQOBVGMXDY-QGZVFWFLSA-N 406.552 2.148 0 40 HEAB Cn1ccnc1C(=O)c1ccc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 103593421 AJZLJFBQUGALFR-CALCHBBNSA-N 408.458 2.155 0 40 HEAB CSc1cccc(N(CC(=O)NCCN(C)c2ccccc2)S(C)(=O)=O)c1 220072491 UOMAOUGWSAPMEX-UHFFFAOYSA-N 407.561 2.427 0 40 HEAB Cc1cc(C(=O)NCCN2CCCC2=O)ccc1N(C)S(=O)(=O)c1ccccc1 224203280 UHCJWFBICQNKOD-UHFFFAOYSA-N 415.515 2.172 0 40 HEAB Cc1c(S(=O)(=O)N2CCC(C(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)CC2)cnn1C 248071978 XUPRBKLOWCBTQM-HUHSQHJXSA-N 408.568 2.070 0 40 HEAB CCN(CC)C(=O)c1c[nH]nc1C1CCN(C(=O)C[C@@H]2NC(=O)c3ccccc32)CC1 257223717 DYPMGYGPNDLMRD-IBGZPJMESA-N 423.517 2.473 0 40 HEAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@@H]2c2ccc(CNC(C)=O)cc2)cc1 257261025 LFLMWHWCPKWNEF-PKTZIBPZSA-N 409.530 2.335 0 40 HEAB COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)COCC(=O)O)CC[C@@H]3O[C@H]21 257311833 ULEPEQWNOPYYSW-UKHRCAFHSA-N 419.474 2.262 0 40 HEAB CCc1ccc(N([C@@H](C)C(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)cc1 260907962 VATLLXWNQXHWOH-YJBOKZPZSA-N 418.515 2.360 0 40 HEAB O=C(NCc1cccs1)c1nnc2n1CCN1CCN(Cc3cccs3)C[C@H]21 306123939 BAZKALLVGPKVST-MRXNPFEDSA-N 414.560 2.204 0 40 HEAB O=C(C1CC1)N1C[C@H](c2cccnc2)[C@@]2(C1)OCCN(Cc1ccc(F)cc1)C2=O 306135018 OFBAOVUGJQTDCN-NFBKMPQASA-N 409.461 2.354 0 40 HEAB COC[C@@H](C)NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1 408629727 GZHUUHDPTUJVJX-MRXNPFEDSA-N 406.504 2.350 0 40 HEAB O=C(CCC(=O)N1CCC(n2c(O)nc3ncccc3c2=O)CC1)c1ccccc1 575618851 WQCZDAAMUXRSAX-UHFFFAOYSA-N 406.442 2.324 0 40 HEAB CCN(Cc1ccncc1)C[C@@]1(O)CCN(C(=O)c2ccc(Cl)cc2)C[C@@H]1O 585284267 JHJAHISXZIRCQN-FPOVZHCZSA-N 403.910 2.195 0 40 HEAB COC(=O)C1=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c2[C@H]1c1ccccc1 2710041 MCTSDPAJWCMSEQ-GOSISDBHSA-N 420.469 2.311 0 40 HEAB O=c1c(NS(=O)(=O)c2ccccc2)ccc2n1C[C@H]1C[C@@H]2CN(c2ncccn2)C1 3841367 OJBGYFMMKAVTTD-JKSUJKDBSA-N 423.498 2.063 0 40 HEAB biogenic,in-vitro CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@]12C(=O)Nc1ccccc12 4026908 SEHYZBRPWQNYQW-JOCHJYFZSA-N 404.378 2.157 0 40 HEAB biogenic Cc1ccc(N(CC(=O)NCCC(C)C)C(=O)c2snc(C(N)=O)c2N)c(C)c1 4188479 AOCDXIDUHYLXAB-UHFFFAOYSA-N 417.535 2.250 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2ccc(F)cc2)cc1 4569272 JBJYJMZROMLJJF-QGZVFWFLSA-N 419.478 2.042 0 40 HEAB CSCC[C@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)c1nnc2ccccn12 5451627 BWTYZSMIDNZXFQ-INIZCTEOSA-N 419.532 2.460 0 40 HEAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)NCc1nc3ccccc3n1C)C2=O 8135967 YSVPLWLLVXQVMH-JLCFBVMHSA-N 411.506 2.326 0 40 HEAB CCn1c(=O)c2ccccc2n(CC(=O)NCc2ccccc2CN2CCCC2)c1=O 8229565 OEOQLODGGWRUCM-UHFFFAOYSA-N 420.513 2.095 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccs3)C2)cc1 8990752 CJMUHZVCGFQZRQ-OAHLLOKOSA-N 421.544 2.424 0 40 HEAB CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 9356442 JLHIDGIRIMVDRP-AWEZNQCLSA-N 417.487 2.219 0 40 HEAB COc1cccc(NC(=O)COc2ccc(C(=O)NCC(=O)N3CCCC3)cc2)c1 9678260 BZOHDHPXYUCSCD-UHFFFAOYSA-N 411.458 2.065 0 40 HEAB Cc1[nH]c(C(=O)NCc2ccccc2S(=O)(=O)N(C)C)c(C)c1C(=O)OC(C)C 9899322 URUOEHFTMDGWLJ-UHFFFAOYSA-N 421.519 2.377 0 40 HEAB O=C(COc1ccccc1)N1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O 11694052 CDJNTDWZOFIVMP-UHFFFAOYSA-N 411.433 2.318 0 40 HEAB O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2ccccc21)Nc1ccc2c(c1)OCCO2 12146254 ONTGGUXXVVBSKX-KRWDZBQOSA-N 407.426 2.048 0 40 HEAB O=C(c1cncn1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12551225 OSFOORUUIJEGTL-UHFFFAOYSA-N 414.462 2.158 0 40 HEAB O=C(CCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)c1ccccc1 12804618 WMLXSAXYQFYZQE-NRFANRHFSA-N 408.454 2.160 0 40 HEAB NC(=O)c1ccc(-c2nnn(CC(=O)N[C@@H](c3ccccc3)c3cccs3)n2)cc1 13128718 DSJGCOPRDBJVTD-IBGZPJMESA-N 418.482 2.406 0 40 HEAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(OC)cc2OC)cc1 13633173 PEYXOKIZQLCZLY-UHFFFAOYSA-N 408.476 2.362 0 40 HEAB COC(=O)C1CCN(C(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)CC1 13675744 CXUXLNAEBKDXNW-CYBMUJFWSA-N 416.927 2.215 0 40 HEAB O=C(CCCCc1nc2ccccc2s1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14114706 NTWSYKPFEAMAHG-INIZCTEOSA-N 421.588 2.340 0 40 HEAB CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccccc3F)CC2)cc1 17844574 XQGWQTXABLSTAS-UHFFFAOYSA-N 419.522 2.011 0 40 HEAB Cc1nc(C)n(CC(=O)N2CCC[C@@H]2c2ccc(-c3cccc(C(N)=O)c3)cn2)n1 19688881 NHGCLXXHJPUGAS-HXUWFJFHSA-N 404.474 2.420 0 40 HEAB CCc1cc(C(=O)NCC2(c3ccccc3Cl)CC2)c2c(=O)[nH]c(=O)n(C)c2n1 19714551 FAIPLJHDGHKJHT-UHFFFAOYSA-N 412.877 2.299 0 40 HEAB CCOCCCNC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1 19935437 DRYNRZIINMGYMB-UHFFFAOYSA-N 404.916 2.046 0 40 HEAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3snnc3C)cc2)nc(C)n1 20894196 AYDBLOBAFXHDTR-UHFFFAOYSA-N 404.477 2.306 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)c1nc(-n2cnnc2)ccc1Br 21721303 XHKJJQKFFXDMMU-UHFFFAOYSA-N 402.208 2.084 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)NCc2ccc(N3CCCC3)nc2)ccc1Cl 23101614 VEBBPCXVJQFGDW-UHFFFAOYSA-N 408.911 2.173 0 40 HEAB CN(C)S(=O)(=O)N1CCN(C(=O)c2cc3c(s2)CC[C@H](C(C)(C)C)C3)CC1 25204565 YYWYRUXXWDHTSG-HNNXBMFYSA-N 413.609 2.463 0 40 HEAB Cc1ccc2c(c1)[C@@]1(CC(O)=Nc3c1cnn3-c1ccccc1)C(=O)N2CC(N)=O 32095687 PRASLAYMJWZGLK-JOCHJYFZSA-N 401.426 2.290 0 40 HEAB O=C(NC[C@H]1CCCO1)C1CCN(c2ccccc2S(=O)(=O)C(F)(F)F)CC1 32829828 WQBFJMVTURAMRW-CQSZACIVSA-N 420.453 2.492 0 40 HEAB Cc1cccc(C(=O)NCCC(=O)Nc2ccccc2-n2ncc3c(=O)[nH]cnc32)c1 32832929 IHWDLIISKDPBCF-UHFFFAOYSA-N 416.441 2.176 0 40 HEAB O=C1C(=O)N(Cc2cccs2)C(=O)N1CCS(=O)(=O)c1ccc(Cl)cc1 32865455 NENVWZWBJNZFCK-UHFFFAOYSA-N 412.876 2.166 0 40 HEAB O=C(CN1CCOCC1)N1CCN(C(=O)C2(c3ccc(Cl)cc3)CCCC2)CC1 32883838 LSECDTZVQKEMCA-UHFFFAOYSA-N 419.953 2.155 0 40 HEAB COc1ccccc1CN1CC(=O)N(c2cccc(Cl)c2)[C@H]2CS(=O)(=O)C[C@@H]21 63366769 LNHSHTSIYFNRGK-ROUUACIJSA-N 420.918 2.363 0 40 HEAB CCOc1ccccc1-n1ccn(CC(=O)N[C@@H](C)c2ccc(OC)cc2)c(=O)c1=O 67256807 PQVSLFNDHFGWLE-INIZCTEOSA-N 423.469 2.284 0 40 HEAB CCc1ccccc1NC(=O)Cn1c(=O)n(C)c(=O)c2snc(-c3ccccn3)c21 67350224 VCWLXMPBUMRQFC-UHFFFAOYSA-N 421.482 2.420 0 40 HEAB CCNS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2 72295584 INLBSWAPBNYLFZ-UHFFFAOYSA-N 400.909 2.390 0 40 HEAB CCNC(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3scnc3C)[C@@H]2CO)cc1 72321191 RHIFEPDDFTVRBG-CRAIPNDOSA-N 404.492 2.054 0 40 HEAB biogenic,in-vitro CC(C)n1c(C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)cc2cc(Cl)ccc21 95480323 FQRPENQWLLIIQH-UHFFFAOYSA-N 412.943 2.440 0 40 HEAB CN1CCC(NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)CC1 113962658 VNVJICNSEQRCDH-UHFFFAOYSA-N 421.485 2.462 0 40 HEAB COc1cccc(N([C@@H](C)C(=O)NCCSCc2ccco2)S(C)(=O)=O)c1 220166127 JPCYSTLPMUYJBK-AWEZNQCLSA-N 412.533 2.492 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)n2cc(C(=O)OC)c3ccccc32)ccc1OC 222609653 OTVTUHLZAXZBEE-UHFFFAOYSA-N 416.455 2.423 0 40 HEAB CC[C@@H]1CCCCN1CCCNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 225086590 HFEPVXAJTUEBOJ-MRXNPFEDSA-N 407.536 2.273 0 40 HEAB COC(=O)c1ccc(NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)cc1 225602204 DLIMFKFXPIVSTC-UHFFFAOYSA-N 420.487 2.303 0 40 HEAB CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2c(c1)C(=O)NC2=O 226859681 AIDXFRBOZYHSFP-UHFFFAOYSA-N 402.428 2.264 0 40 HEAB Cc1cc(OC2CN(C(=O)CNC(=O)OCc3ccccc3)C2)cc(=O)n1C1CC1 239593152 DRMCCUXJDJAYMM-UHFFFAOYSA-N 411.458 2.008 0 40 HEAB O=S(=O)(NC[C@H](O)c1ccc2c(c1)OCCO2)c1ccccc1Br 253472691 ONHVGYIIDYANNE-ZDUSSCGKSA-N 414.277 2.232 0 40 HEAB CC1(C)CCC2(CCN(CC(=O)N3CCc4ccccc43)CC2)CN1S(C)(=O)=O 257201762 AIYMENHAIGYMRH-UHFFFAOYSA-N 419.591 2.492 0 40 HEAB CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)c3cc4cc(Cl)ccc4o3)[C@H]2O)CC1 257211859 CATPPDMPUJCAFJ-MBOZVWFJSA-N 419.909 2.262 0 40 HEAB O=C(NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCC(O)CC2)CC1)c1cnco1 257329784 XLNKXBDTPVECHU-JTAQYXEDSA-N 413.518 2.103 0 40 HEAB CC[C@H](C)NC(=O)c1nnc2n1CC1(CCN(Cc3nccs3)CC1)COC2 306131664 KLPMWYUKWWOTHA-AWEZNQCLSA-N 404.540 2.076 0 40 HEAB COc1ncccc1CN1C[C@H]2Cc3nnc(C(=O)Nc4cccc(F)c4)n3C[C@@H]2C1 306134115 NDVMTIMHTZSRTC-CVEARBPZSA-N 422.464 2.377 0 40 HEAB Cc1cc(=O)n(CC(=O)N2CCC[C@H](N(C)c3ncccc3C(F)(F)F)C2)cn1 1889138986 LEJPWIZNJOEIFZ-AWEZNQCLSA-N 409.412 2.093 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CC[C@H]3C[C@]32C(=O)N2CCC(C)CC2)c1 2056226158 LYYFQRXHIVYCNX-MGPUTAFESA-N 408.520 2.115 0 40 HEAB Cn1c2ccccc2n2c(=O)c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)nc12 1332628 RDCURZZBSWJKQH-UHFFFAOYSA-N 417.347 2.005 0 40 HEAB Cc1c(NC(=O)[C@H](CC(=O)O)NCc2ccccc2)c(=O)n(-c2ccccc2)n1C 2595878 CDQAYXZQEVFRDD-SFHVURJKSA-N 408.458 2.056 0 40 HEAB C[C@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)Nc1cccc(Br)c1)CS2 2725921 RIJWLHBSAFZPOI-WBMJQRKESA-N 413.293 2.385 0 40 HEAB COc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c1OC 3409154 FQSWJQLUHRXDQO-UHFFFAOYSA-N 404.444 2.148 0 40 HEAB CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nc2nc(C)cc(C)n2n1 3467422 UNTCTRXHKUTQEI-UHFFFAOYSA-N 412.519 2.493 0 40 HEAB CCn1c(SCC(=O)NCC(=O)Nc2ccc(F)cc2)nnc1-c1ccncc1 3501803 MIZQGMPMNCFILJ-UHFFFAOYSA-N 414.466 2.346 0 40 HEAB Cc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCc2ccco2)c2ccco2)cc1 4519068 NMIURGQHRZOVPI-GOSISDBHSA-N 416.455 2.129 0 40 HEAB COCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1 4783155 XZDSPEBGBAKLAZ-UHFFFAOYSA-N 408.476 2.271 0 40 HEAB CCC(=O)N1CCN(c2ccc(NC(=O)N[C@@H](CC(C)C)C(=O)OC)cc2)CC1 5347080 SJAJSFBLBKKQJD-SFHVURJKSA-N 404.511 2.454 0 40 HEAB O=C(CSc1nnc2n1-c1sc3c(c1-c1ncnn1-2)CCC3)N1CCCCC1 5477688 KFDXSQZYNOGLHC-UHFFFAOYSA-N 413.532 2.483 0 40 HEAB CC(=O)Nc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3cc(F)ccc3F)C2=O)cc1 5791897 WIJBRSVMTWVHDU-HXUWFJFHSA-N 416.384 2.329 0 40 HEAB O=S(=O)(c1cccc(-c2nnc(S)n2-c2ccc(F)cc2)c1)N1CCOCC1 6189215 ZVGWXDYLLFRYTH-UHFFFAOYSA-N 420.491 2.383 0 40 HEAB CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)NC(=O)NC2CCCC2)cc1 6602215 PGDSKLQYWLQYHS-UHFFFAOYSA-N 403.479 2.026 0 40 HEAB CCOC(=O)C1CCN(C(=O)c2ccc3nc(N4C(=O)CCC4=O)sc3c2)CC1 6891692 MTQBEGKXIJWERJ-UHFFFAOYSA-N 415.471 2.365 0 40 HEAB CN(CC(=O)OCc1nc(-c2cccs2)no1)S(=O)(=O)c1ccc(F)cc1 7090731 XMAYKEXEBPMPOF-UHFFFAOYSA-N 411.436 2.301 0 40 HEAB COc1ccc(/C=C/C(=O)Nc2cc(C)nn2-c2nc3c(c(=O)[nH]2)CCC3)cc1OC 7422852 ZRLNRXWECOCOQU-CSKARUKUSA-N 421.457 2.422 0 40 HEAB O=C(NC1CCCCC1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(C2(O)CCCC2)nn1 8299809 RWEKICNBCQQMDO-QRQLOZEOSA-N 401.555 2.199 0 40 HEAB biogenic,in-vitro O=C1NC(=O)N(C2CCCC2)C(=O)/C1=C/c1ccc(I)o1 8477170 SMVLGHPQKVSVRQ-JXMROGBWSA-N 400.172 2.289 0 40 HEAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)no1 9525860 ORWYVFJOBXAURF-NSHDSACASA-N 422.235 2.280 0 40 HEAB COc1ccc(-c2nc3n(n2)[C@@H](C(=O)Nc2ccc4c(c2)OCCO4)CC(=O)N3)cc1 10153530 AXUQGGRCWXMBTO-OAHLLOKOSA-N 421.413 2.247 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(O)cc2)n2nnnc2N1 10231976 YOWGYTIJPHHNJC-MRXNPFEDSA-N 411.805 2.357 0 40 HEAB CC(C)n1nc(CC(=O)N[C@@H](C)Cn2nnc3ccccc32)c2ccccc2c1=O 12141907 JOTIWPGCRNFXBS-HNNXBMFYSA-N 404.474 2.470 0 40 HEAB COc1ccccc1-c1cc(=O)[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1 14608505 DNIYXUKSBZGRBO-UHFFFAOYSA-N 420.469 2.496 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3)CC2)cc1 15336954 DHVXMBQGPREACS-UHFFFAOYSA-N 415.515 2.362 0 40 HEAB O=c1[nH]c(-c2ccncc2)nc2c1CCN(Cc1c[nH]nc1-c1ccc(O)cc1)C2 19336425 OQZDBINRNATPSP-UHFFFAOYSA-N 400.442 2.486 0 40 HEAB CCCC(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)c1ccncc1C)CC2 19501348 DHHPKNBOSSLDKZ-GOSISDBHSA-N 409.490 2.135 0 40 HEAB COc1ccc(CCN2CNc3c(c(=O)[nH]c(=O)n3-c3ccc(C)cc3)C2)cc1OC 20676491 FSZQFHVSIXRCBH-UHFFFAOYSA-N 422.485 2.279 0 40 HEAB CC(C)CNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1 21992854 GGUYWWWMOPGIMA-UHFFFAOYSA-N 404.916 2.346 0 40 HEAB CCC[C@@H](C)NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1 22250314 KUNUZXSPZYZGRS-CYBMUJFWSA-N 404.916 2.045 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCn1c(=O)oc2ccccc21 22872141 OIPZSNBPUOHFSM-UHFFFAOYSA-N 403.460 2.182 0 40 HEAB CCc1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 24833992 ITOHTKBGCYNBLJ-UHFFFAOYSA-N 403.504 2.321 0 40 HEAB C[C@@H](Oc1ccc(F)cc1)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 25060229 XCGDUCLDMXPHOY-OAHLLOKOSA-N 409.465 2.463 0 40 HEAB CC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 25778175 DUZATFJMTDYKFX-UHFFFAOYSA-N 402.472 2.124 0 40 HEAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)NC[C@H]1COc2ccccc2O1 31038119 NRIRWAOIZZGUJB-IRXDYDNUSA-N 400.500 2.494 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)COC(=O)CCc1nc(-c2ccccn2)no1 32912295 CAIRJXWYCOKOEN-UHFFFAOYSA-N 424.413 2.423 0 40 HEAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)o1 33524831 HBOPYSOPNFOXTO-QPEQYQDCSA-N 416.386 2.185 0 40 HEAB COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2CCCN21 34869617 OASZSDRWHDSHDS-ZQAYVECASA-N 421.428 2.266 0 40 HEAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(CC(=O)NC2CC2)CC1 35325140 PVPRNIYPFXMETN-UHFFFAOYSA-N 420.872 2.479 0 40 HEAB Cc1cccc(OCCCNC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)c1 36397979 ZDYGKYDIPTXWFV-UHFFFAOYSA-N 417.531 2.376 0 40 HEAB O=C(NC1CC1)C(=O)N1CCN(C(=O)c2sc3cc(F)ccc3c2Cl)CC1 40118649 FMFUKASGOBAPDQ-UHFFFAOYSA-N 409.870 2.257 0 40 HEAB O=C1C[C@H](c2ccccc2)N(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CCN1 40149726 DOEXPMOKSWTSMH-LJQANCHMSA-N 413.499 2.065 0 40 HEAB Cc1nnnn1-c1cccc(NC(=O)C(=O)NCCc2c[nH]c3ccc(Cl)cc23)c1 40284544 WTBYZNAOVQHNPA-UHFFFAOYSA-N 423.864 2.403 0 40 HEAB C[C@H](C(=O)NCc1ccc(-n2ccnc2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 44902497 IPAMFHFCFHLAGG-OAHLLOKOSA-N 416.478 2.482 0 40 HEAB O=C(NC1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1cccnc1 48345096 SUELCINITMXGCO-UHFFFAOYSA-N 424.320 2.427 0 40 HEAB Cc1ccc(N2N=C(C(=O)N3CCOCC3)S(=O)(=O)c3cc(F)ccc32)cc1 49402458 APWMSVJOUXTBDU-UHFFFAOYSA-N 403.435 2.232 0 40 HEAB CCOc1ccc(NC(=O)Cn2ccn(-c3ccccc3OCC)c(=O)c2=O)cc1 67256539 BWAQOXJCAGOBFT-UHFFFAOYSA-N 409.442 2.435 0 40 HEAB Cc1ccc(F)cc1-n1ccn(CC(=O)NCCc2ccc(Cl)cc2)c(=O)c1=O 67320354 SKNGBPHICPMGOP-UHFFFAOYSA-N 415.852 2.459 0 40 HEAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CC(OCCCc3ccccc3)C1)C2=O 72312720 KKZJBOJTMSUGNJ-SBUREZEXSA-N 413.518 2.347 0 40 HEAB Cn1c(=O)c2ccc([C@H]3CCCCN3C(=O)CCc3ccccc3)nc2n(C)c1=O 72377305 KRGQLUQLXXMLQI-LJQANCHMSA-N 406.486 2.319 0 40 HEAB COc1ccc(CCc2nc(NC(=O)C[C@H]3NC(=O)c4ccccc43)n[nH]2)cc1OC 79478387 NNPOTLTYNHGODU-MRXNPFEDSA-N 421.457 2.420 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN3C(=O)N(Cc4ccccc4)C[C@H]3C2)cc1 96269065 PNYNYCBJYRRZSX-KRWDZBQOSA-N 401.488 2.006 0 40 HEAB biogenic,in-vitro C[C@]12C[C@@H](c3ccccc3O1)[C@H](C(=O)Nc1ccc3c(c1)OCO3)C(=O)N2CCO 101368246 HXFLQCKPSVNXGA-VQPPSCEASA-N 410.426 2.087 0 40 HEAB O=C(Nc1cccc(F)c1)[C@@H]1[C@@H]2C=C[C@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@H]13)O2 101459395 WZFTUHXVMMWYQJ-YNFBMLRVSA-N 408.385 2.480 0 40 HEAB CC1(C)CC(Nc2c(N3CCN(c4ccc(F)cc4)CC3)c(=O)c2=O)CC(C)(C)N1 101690158 QZLSOIVMQSMDBC-UHFFFAOYSA-N 414.525 2.469 0 40 HEAB O=C1N[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)C(F)(F)F)[C@@](O)(c2ccccc2)N1 103215052 AXRMKSSAMFKQTR-DAYGRLMNSA-N 408.332 2.362 0 40 HEAB COc1ccc(CNC(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)cc1OC 216435700 UQQDWHIFYKXONM-UHFFFAOYSA-N 406.504 2.403 0 40 HEAB COc1ccc(NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)c(OC)c1 223361429 GQMFPZKBAOCDJL-UHFFFAOYSA-N 400.482 2.341 0 40 HEAB COc1ccc(S(=O)(=O)N(C)Cc2c(OC)cccc2OC)cc1NC(C)=O 223883801 QPSVXQCLNUNCSJ-UHFFFAOYSA-N 408.476 2.492 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)s1 225271232 NTVUUWLSWIKCMU-UHFFFAOYSA-N 423.520 2.314 0 40 HEAB COCc1ccccc1CNC(=O)[C@@]1(C)CCCN(C(=O)Cc2nonc2C)C1 257213613 CIISLLNXKOOLMP-NRFANRHFSA-N 400.479 2.012 0 40 HEAB Cc1ccc(N2CCC(O)(CN3CCC[C@@](C(N)=O)(c4ccccn4)C3)CC2)cc1 257244303 IKSXSYPQGFPMLK-DEOSSOPVSA-N 408.546 2.240 0 40 HEAB Cn1nccc1[C@H]1CN(CCc2ccccc2)C[C@]12OCCN(CC1CCC1)C2=O 306144739 ZNNKFNBTELACGS-QPPBQGQZSA-N 408.546 2.460 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)ccc1C 408607125 QDCDXFIAERZMLY-UHFFFAOYSA-N 401.532 2.482 0 40 HEAB O=C1CCc2cc(S(=O)(=O)N3CCC[C@@H](Oc4ccncc4)C3)cc3c2N1CC3 575611986 HWRBINIOYALCEP-GOSISDBHSA-N 413.499 2.149 0 40 HEAB Cn1nccc1/C=C/C(=O)N1CCC[C@H](Cc2ccc(Nc3ccccn3)nn2)C1 585292463 NDGQCKZJXVPYLD-SYJIQKIWSA-N 403.490 2.843 0 40 HEAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CC[C@@H](Oc2cnc3ccccc3n2)C1 618255577 STSKTSUAQVSVAR-CQSZACIVSA-N 413.455 2.243 0 40 HEAB Cn1ccnc1S(=O)(=O)N1CC[C@H](COc2ccc(-c3cccc(F)c3)nn2)C1 1888916446 SBZPFNIXQDICSI-AWEZNQCLSA-N 417.466 2.106 0 40 HEAB COc1cc(OCC(=O)O)c2c(=O)c(-c3ccc(OCC(=O)O)cc3)coc2c1 2060989876 FSNJWSRECIBFRL-UHFFFAOYSA-N 400.339 2.395 0 40 HEAB C[C@@H](C(=O)NCc1ccncc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 3999994 FZRPTKLSIOUICD-PSLXWICFSA-N 417.469 2.303 0 40 HEAB biogenic C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 4895473 OKYQFGQKZGUEDJ-JYJNAYRXSA-N 416.565 2.096 0 40 HEAB COc1cc(NC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)cc(OC)c1 4984861 UIOSBDFYGDUMOB-IBGZPJMESA-N 409.442 2.294 0 40 HEAB CNC(=O)NC(=O)COC(=O)c1cc2c(C)nn(Cc3ccc(C)cc3)c2s1 5077413 SSAPUNZQTDRDDU-UHFFFAOYSA-N 400.460 2.375 0 40 HEAB Cc1cc2oc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc(=O)c2cc1C 5348692 JCHUZQFYDHHZGR-UHFFFAOYSA-N 400.456 2.030 0 40 HEAB COCCCNC(=O)Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCCS3 5483776 IAWNRVBCCWUAFN-UHFFFAOYSA-N 404.467 2.139 0 40 HEAB CS(=O)(=O)N1CCc2cc(C(=O)CSc3nnnn3C3CCCC3)ccc21 8075263 DDQHTHRUKAPXCQ-UHFFFAOYSA-N 407.521 2.085 0 40 HEAB Cc1ccc(N2C[C@H](C(=O)NCc3nnnn3-c3ccc(C)c(C)c3)CC2=O)cc1 8831334 JGADOWONHONPCF-QGZVFWFLSA-N 404.474 2.257 0 40 HEAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)N1CCNC1=O 10441150 KHUGMOCTQODDTE-UHFFFAOYSA-N 416.409 2.308 0 40 HEAB O=C1NC2(CCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4F)C3)CC2)Nc2ccccc21 12117922 FRSIHRJXLLMAJS-OAHLLOKOSA-N 422.460 2.353 0 40 HEAB COc1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)ccc1OCC(N)=O 12559238 SLHAHXMARIRAMR-OAHLLOKOSA-N 408.458 2.455 0 40 HEAB O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1cccc(S(=O)(=O)NC2CC2)c1 12693915 NUILPSPOGYZBAF-UHFFFAOYSA-N 413.499 2.435 0 40 HEAB Cc1ccccc1N(CC(=O)Nc1cccc(C(=O)NC2CC2)c1)S(C)(=O)=O 12756374 NXQUQRNVFZYWLF-UHFFFAOYSA-N 401.488 2.292 0 40 HEAB CCOc1cc2c(cc1NC(=O)CN1CCN(C(=O)c3ccco3)CC1)O[C@H](C)C2 12925123 BQUCCXDYTDOYLF-OAHLLOKOSA-N 413.474 2.398 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)c2ccc(OC)c(Cl)c2)c1 12949007 CAMOWQIXCGUOBG-UHFFFAOYSA-N 412.895 2.424 0 40 HEAB O=C(NCc1cccnc1)C(=O)Nc1ccccc1C(=O)NC1Cc2ccccc2C1 13691455 BRPOYAXRMSSZRX-UHFFFAOYSA-N 414.465 2.234 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 15605263 UKFHGADUWJXADM-GOSISDBHSA-N 416.503 2.496 0 40 HEAB O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nn2cc(-c3ccccc3)nc2s1 16685308 XGEJMGHKFBVXQA-UHFFFAOYSA-N 410.459 2.261 0 40 HEAB Nc1nc(SCC(=O)NCc2ccccc2)ncc1S(=O)(=O)c1cccs1 16842496 BTWWYAJXSUWLQB-UHFFFAOYSA-N 420.541 2.362 0 40 HEAB OCCn1ncc(-c2ccnc(N3CCCC3)n2)c1[C@@H]1CCCN1C1CCOCC1 19404189 BECVHGKLUADVEO-FQEVSTJZSA-N 412.538 2.249 0 40 HEAB C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCC[C@@H](COc3ccccc3F)C2)C1=O 19460006 UMGPTTRREBOKMN-SPLOXXLWSA-N 403.454 2.164 0 40 HEAB CCS(=O)(=O)N1CCNC(=O)[C@@H](Cc2ccccc2-c2cc(F)ccc2OC)C1 19520382 FHUFZHVMFSSUBZ-INIZCTEOSA-N 420.506 2.442 0 40 HEAB CN(Cc1nc([C@@H]2CCCNC2)cc(N(C)C)n1)C(=O)c1ccc2c(c1)OCCO2 19710099 QOXVVQSBXPPRJS-MRXNPFEDSA-N 411.506 2.053 0 40 HEAB Cc1cn2c(=O)c(C(=O)N[C@H](CCN3CCOCC3)c3ccccc3)cnc2s1 19717139 GBDKLJJVPGUVKY-GOSISDBHSA-N 412.515 2.258 0 40 HEAB Cc1nc([C@@H]2CCCN(C(=O)CO)C2)nc2c1CCC(=O)N2CCCc1ccccc1 19741590 YBPOWVJKGFHPRE-LJQANCHMSA-N 422.529 2.395 0 40 HEAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](C)CCCC(C)C)c2)CC1 20935747 SESHMDATKKBBTJ-KRWDZBQOSA-N 423.579 2.484 0 40 HEAB CCOc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(C)cc2)N2CCN(C)CC2)cc1 22582858 OOJPWIUEDBXIRV-JOCHJYFZSA-N 424.545 2.437 0 40 HEAB COc1cc(OC)c(OC)cc1CNC(=O)CCCN1C(=O)c2ccccc2C1=O 23751733 OZXDVVVZAMEEBD-UHFFFAOYSA-N 412.442 2.405 0 40 HEAB O=C(N[C@H](c1ccccc1)C1CCCCC1)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 32380127 JQGISVGREPKGGN-SFHLNBCPSA-N 418.559 2.460 0 40 HEAB C[C@H](OC(=O)CCc1nc(-c2ccccn2)no1)C(=O)NC(=O)NC1CCCCC1 32912298 XLKWBMSIGYFOEV-ZDUSSCGKSA-N 415.450 2.154 0 40 HEAB O=C(NC1CC1)c1c(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)sc2c1CCCC2 35897657 OWPMGUFZDWXSHE-KOZAUXTDSA-N 404.488 2.336 0 40 HEAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(Cc3cccnc3)CC2)c2ccccc21 36354090 HNVVHLUGGRBPLV-NRFANRHFSA-N 408.458 2.064 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)CCN2CCO[C@@H](c3ccc(Cl)cc3)C2)cc1 40153708 CHTVYABNXSXDAA-GOSISDBHSA-N 423.922 2.390 0 40 HEAB O=C(Cn1nc(-c2nc(-c3cccc(F)c3)no2)ccc1=O)NCc1ccccc1 49407565 HNVCWNPPPSNLTA-UHFFFAOYSA-N 405.389 2.416 0 40 HEAB CCOc1cc([C@@H]2NC(=O)NC(CN3CCCCCC3)=C2C(=O)OC)ccc1O 67285651 LWWDKJOMCORCBH-IBGZPJMESA-N 403.479 2.448 0 40 HEAB O=C(NCC(=O)N1CCCN(c2nc3ccccc3[nH]2)CC1)NCc1ccc(F)cc1 70013059 IEQUTHPUVCZCBR-UHFFFAOYSA-N 424.480 2.240 0 40 HEAB CC(C)C[C@@H](NC(=O)Cn1nc(-c2ccc(Br)cc2)ccc1=O)C(=O)O 71334035 ABPWINQCBKTBNR-OAHLLOKOSA-N 422.279 2.288 0 40 HEAB O=C(CCNC(=O)c1c[nH]c2ccccc12)Nc1cnn(CC(=O)NC2CCCC2)c1 71846686 DJGWNMDHYYYPHK-UHFFFAOYSA-N 422.489 2.182 0 40 HEAB Cc1cnc(-c2nc(N[C@@H]3CCS(=O)(=O)C3)ncc2-c2onc(C)c2C)cn1 72337654 WATPXTIXIRUEMA-CYBMUJFWSA-N 400.464 2.113 0 40 HEAB CN1C(=O)C[C@H](NC(=O)CNC(=O)c2ccc3c(c2)CCC3)[C@H]1c1ccc(F)cc1 89374727 NBAQAHABYRRPJM-SIKLNZKXSA-N 409.461 2.132 0 40 HEAB O=C1CN(C(=O)Cn2c(=O)oc3ccccc32)c2cc(Br)ccc2N1 89873295 ALCDQWVTZBZOIL-UHFFFAOYSA-N 402.204 2.342 0 40 HEAB CN1[C@H]2CCN(C(=O)Cc3ccccc3)CC[C@@H]2Oc2ccccc2S1(=O)=O 96145693 SKPKSTQZRJWCPS-ROUUACIJSA-N 400.500 2.302 0 40 HEAB O=C(NCCO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1 98074716 JICNYGJJBJFGBO-OAQYLSRUSA-N 410.495 2.064 0 40 HEAB O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)N1CCN(Cc2cccc(Cl)c2)CC1 103411516 PYBFZZGJDRUBDM-ROUUACIJSA-N 403.910 2.159 0 40 HEAB Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)no1 103587844 UQBZMDAYESJVID-KODHJQJWSA-N 421.409 2.090 0 40 HEAB O=S(=O)(Cc1ccco1)[C@H]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C1 206695127 WSJZTYRDCRUMNS-ZDUSSCGKSA-N 407.872 2.450 0 40 HEAB COc1ccccc1CNC(=O)C(=O)NC[C@@](O)(c1ccco1)c1cccs1 238901426 RNGSFONQVIRXEP-HXUWFJFHSA-N 400.456 2.018 0 40 HEAB C[C@H]1CCCN(CC(C)(C)NC(=O)c2cc(C3CC3)n([C@H]3CCS(=O)(=O)C3)n2)C1 253602860 SICLQQZOPMUEEB-RDJZCZTQSA-N 422.595 2.360 0 40 HEAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)c1ccc(CN)cc1 257228351 FTMPLQZYAZNKOP-HSZRJFAPSA-N 405.502 2.192 0 40 HEAB CC(=O)N[C@H]1CC2(CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)OC[C@]1(C)O 257342878 ZQMCVNWYDOCHCO-ICSRJNTNSA-N 419.909 2.472 0 40 HEAB Cc1ccc(CN2CC[C@]3(C2)Cn2c(nn(C4CCCC4)c(=O)c2=O)CO3)s1 306123808 AXMWTJWPWACBEZ-FQEVSTJZSA-N 402.520 2.065 0 40 HEAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)NC[C@@H]1CCCO1 408558973 TXRGTMKBYKSHFZ-SFHVURJKSA-N 416.499 2.112 0 40 HEAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1 575426707 YRVKAKPFTRKNEV-INIZCTEOSA-N 407.469 2.199 0 40 HEAB Cc1cnc(OC[C@@]23CCC[C@H]2CN(S(=O)(=O)c2cn(C(C)C)cn2)C3)nc1 1888876315 VUKQXLXBUJZTHX-LPHOPBHVSA-N 405.524 2.432 0 40 HEAB Cc1cc(N2CCN(c3nc4ccccc4nc3C)CC2)nc(N2CCOCC2)n1 1889205629 PDHVEAFEYWTDSQ-UHFFFAOYSA-N 405.506 2.200 0 40 HEAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)NC1CCCC1 4836078 RDPNCPRVHLHZEK-CQSZACIVSA-N 420.487 2.362 0 40 HEAB CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 5059417 UBAOEXMQOAPCNH-UHFFFAOYSA-N 420.487 2.124 0 40 HEAB O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1cc(Cl)cc2c1OCOC2 6126539 IIMQDCUHFFBCIB-UHFFFAOYSA-N 410.879 2.201 0 40 HEAB Cc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)c(Cl)c1 6212031 HAMFPQRSFYJEAV-UHFFFAOYSA-N 410.879 2.499 0 40 HEAB COCCN[C@@H](C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 6784905 DARZMPGCBXVPHO-ZDUSSCGKSA-N 403.932 2.078 0 40 HEAB Cn1ccnc1SCCNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9198494 BZHGHKAKCGRJCD-UHFFFAOYSA-N 420.516 2.014 0 40 HEAB CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1nonc1NC(C)=O 9877598 NJHGIBHCZIYOHO-LLVKDONJSA-N 415.479 2.276 0 40 HEAB Cc1ccccc1Cn1c(=O)c2c(nc3n(CCCN(C)C)c(C)c(C)n23)n(C)c1=O 10233660 ZUOGNEJRAFRYQR-UHFFFAOYSA-N 422.533 2.075 0 40 HEAB COc1cccc(C(=O)OCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)c1 10715557 OEKXUZGBJGVVJM-QGZVFWFLSA-N 409.504 2.200 0 40 HEAB COc1cc(C(=O)NCC(=O)NCCCOC2CCCCC2)cc(OC)c1OC 11356144 BLSINMCGTCHULI-UHFFFAOYSA-N 408.495 2.298 0 40 HEAB Cc1ccc2nc(CN(Cc3cccs3)[C@@H]3CCS(=O)(=O)C3)cc(=O)n2c1 11367678 TXVYSOUOIPVPFO-MRXNPFEDSA-N 403.529 2.254 0 40 HEAB O=C(NCCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1 11796192 FBEODMIYVUPJAL-UHFFFAOYSA-N 423.485 2.237 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)N(C)C)c1 12196614 DDNCPCYTZKESIM-OAHLLOKOSA-N 408.476 2.014 0 40 HEAB COc1ccccc1CCNC(=O)c1nnc2n(c1=O)CCN2c1ccc(C)cc1 12233798 ZBTWFPHQBIKCHB-UHFFFAOYSA-N 405.458 2.080 0 40 HEAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccccc1Cl 12538452 MNTYRVHVKQOQDI-IBGZPJMESA-N 415.877 2.405 0 40 HEAB Cc1ccc(S(N)(=O)=O)cc1C(=O)O[C@H](C(=O)N1CCCC1)c1ccccc1 12996162 QGHAISMDHNPCOQ-SFHVURJKSA-N 402.472 2.163 0 40 HEAB Cc1cc(Cl)ccc1OCC(=O)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 13041920 KRLCTYVRNBBDFV-CVEARBPZSA-N 401.912 2.222 0 40 HEAB CC(C)c1ccc(NC(=O)C[C@@H]2N=C(N3CCN(c4ccccn4)CC3)NC2=O)cc1 13727732 XEBCCIAEOONQLE-IBGZPJMESA-N 420.517 2.210 0 40 HEAB O=C1Cc2cc(S(=O)(=O)NCc3cc(Cl)c4c(c3)OCCCO4)ccc2N1 14202153 PLQIUJICVZXVTF-UHFFFAOYSA-N 408.863 2.474 0 40 HEAB CCOc1ccc(S(=O)(=O)NCC(=O)N2CCO[C@@H](c3ccccc3)C2)cc1F 16847584 UUJZGEPYCXEHEI-LJQANCHMSA-N 422.478 2.103 0 40 HEAB C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)S(=O)(=O)c1cccc2nsnc12 19079463 LHFPDTJWCRCRSG-NSHDSACASA-N 411.530 2.477 0 40 HEAB Cc1ccc(C(=O)Nc2ccccc2C2=NNC(=O)[C@H]3[C@@H](C(=O)N(C)C)[C@@]23C)s1 19217133 KJQBTOQIFCXLMX-XFQAVAEZSA-N 410.499 2.483 0 40 HEAB CCC(=O)N1CCc2cc(S(=O)(=O)N3CCC(Oc4cnccn4)CC3)ccc21 19656814 ORHIDLYQCPEDIC-UHFFFAOYSA-N 416.503 2.008 0 40 HEAB Cc1ccn(CCNS(=O)(=O)c2ccc3c(c2)C[C@H](NC(=O)c2ccccc2)C3)n1 19749636 ZMHZYJOBCOLFPI-HXUWFJFHSA-N 424.526 2.067 0 40 HEAB COC(=O)C1CCN([C@@H](c2cccc(OC)c2)c2sc3ncnn3c2O)CC1 22609807 MXQBHSCXIBXDPH-HNNXBMFYSA-N 402.476 2.479 0 40 HEAB COc1cccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[nH]c(=O)c32)c1 22610179 WHOQGWYANJWOJD-HNNXBMFYSA-N 411.462 2.079 0 40 HEAB O=C(NC[C@@H]1CCCO1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613296 OJZCKKOKRFWZPZ-AWEZNQCLSA-N 418.918 2.316 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)n(C)c1 26079793 LOJBXNBLTHNAQL-LBPRGKRZSA-N 403.460 2.151 0 40 HEAB CCS(=O)(=O)N1CCC(NC(=O)N[C@H](C)c2ccc(NC(=O)C3CC3)cc2)CC1 26309893 AXQADFJMTLWNKW-CQSZACIVSA-N 422.551 2.209 0 40 HEAB CCOC(=O)c1ccc(N2CCN(C(=O)Cc3ccc(OC)c(OC)c3)CC2)nc1 29292168 HDLAEUZLHGFRTH-UHFFFAOYSA-N 413.474 2.167 0 40 HEAB CCN(C(=O)[C@H](C)Nc1c(C)nn(-c2ccccc2)c1C)[C@@H]1CCS(=O)(=O)C1 32900820 ZWOOANNUXGAYDJ-MAUKXSAKSA-N 404.536 2.325 0 40 HEAB COC(=O)CN1C(=O)N/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C1=O 33731757 TWUOJXPXKWOPBC-MHWRWJLKSA-N 411.370 2.240 0 40 HEAB Cc1c(S(=O)(=O)NC[C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)cnn1C 36614745 NFZMTEDISYAOKX-SNVBAGLBSA-N 405.446 2.436 0 40 HEAB COc1ccc2cc(C(=O)NCc3ccc(C(=O)N4CCN(C)CC4)cc3)[nH]c2c1 40111543 ZYYKWEIZJRKUJY-UHFFFAOYSA-N 406.486 2.494 0 40 HEAB CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2)C1 40133146 QQVKVJRLYJVYCG-YJBOKZPZSA-N 423.535 2.194 0 40 HEAB Cn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2ccc(Cl)cc2)c1=O 57520582 GYLIRLDINFAMGR-UHFFFAOYSA-N 419.894 2.049 0 40 HEAB CC(C)N(CCNC(=O)[C@@]1(Cc2cc([C@H]3CCOC3)no2)CCCNC1)C(C)C 57773584 GSCMWSQYJKYPDY-PGRDOPGGSA-N 406.571 2.326 0 40 HEAB O=C(O)CCCCCNC(=O)Cn1nc(-c2ccc(Br)cc2)ccc1=O 61717535 BUJCXGIAKJQVFN-UHFFFAOYSA-N 422.279 2.434 0 40 HEAB COc1cccc(C2=NC3(CCN(S(=O)(=O)c4ccc(C)cc4)CC3)NC2=O)c1 64965719 NVIZSTMUCZUDTR-UHFFFAOYSA-N 413.499 2.104 0 40 HEAB CCc1nc2nc3ccn(-c4nc(C)n[nH]4)c(=O)c3c(-c3ccc(OC)cc3)n2n1 95115671 IZEDWBJFEYSKEV-UHFFFAOYSA-N 402.418 2.093 0 40 HEAB CC(C)[C@H](NC(=O)CCCN1C(=O)c2nccnc2C1=O)c1nc2ccccc2[nH]1 96231177 OXEGPTUYZOSKPW-INIZCTEOSA-N 406.446 2.243 0 40 HEAB COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCOCC2)c2ccc3ncccc3c2)o1 96232431 GUHBVDSBKGAYBH-GOSISDBHSA-N 424.453 2.421 0 40 HEAB CCCNC(=O)C[C@H](C(N)=O)N(CCC)C(=O)c1csc(-c2ccsc2)n1 97000281 IQUPLQUSUSWFAS-CQSZACIVSA-N 408.549 2.494 0 40 HEAB NC[C@H]1CC[C@H](C(=O)N2CCC[C@H](C3=Nc4ccccc4S(=O)(=O)N3)C2)CC1 100221972 BAAFRJROPJVASZ-XHSDSOJGSA-N 404.536 2.012 0 40 HEAB O=C(CN1C(=O)S[C@H]([C@@H]2SC(=O)NC2=O)C1=O)Nc1cccc2ccccc12 101375899 KKOHNCXSBSOAIY-UONOGXRCSA-N 415.452 2.194 0 40 HEAB Cn1c(CCNC(=O)[C@@H]2CC(=O)N(c3n[nH]c4ccccc34)C2)nc2ccccc21 169772801 XRFCSTBDZKZHBP-CQSZACIVSA-N 402.458 2.161 0 40 HEAB COCCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCc1ccc(OC)cc1 217486394 AMINJAYIQIEDCG-UHFFFAOYSA-N 422.503 2.363 0 40 HEAB COC(=O)c1cn(C(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)c2ccccc12 222617937 VTKKNOOJBHXPHP-SFHVURJKSA-N 414.439 2.295 0 40 HEAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3sncc3c2)cc1 222742393 XDBCRGRTSZOIKZ-UHFFFAOYSA-N 421.500 2.239 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)s1 222797016 OCZZJXVZGYNALM-UHFFFAOYSA-N 422.492 2.066 0 40 HEAB O=C(COc1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224351951 ODFOQTIBIADNCL-UHFFFAOYSA-N 418.515 2.435 0 40 HEAB O=C(NC[C@@H]1CCCO1)c1ccc(N2C(=O)CS[C@@]23C(=O)Nc2ccccc23)cc1 226758234 WBPRIHIFCMSCBK-AOMKIAJQSA-N 423.494 2.480 0 40 HEAB O=C1CN(C(=O)CN2C[C@H]3CCC[C@H](Cc4cncnc4)[C@H]3C2)c2ccccc2N1 257253163 JXUJKYMTEOHSNX-GUDVDZBRSA-N 405.502 2.353 0 40 HEAB CCOC(=O)C1CCN(C(=O)C2CCN(C(=O)c3cccc(OC)c3)CC2)CC1 408971185 CYVKCLGNWIBZFE-UHFFFAOYSA-N 402.491 2.349 0 40 HEAB COC1(c2nc(CC(F)(F)F)no2)CCN([C@@H](C(N)=O)c2ccc(F)cc2)CC1 576007426 NYUVHMSOSPBQEQ-CQSZACIVSA-N 416.375 2.478 0 40 HEAB COCCN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)C1(F)CCOCC1)C2 585106939 LSDLLBWSEWLVPH-JOCHJYFZSA-N 414.481 2.285 0 40 HEAB COCCn1ccc(C(=O)N2CCc3[nH]nc(-c4cccc(COC)c4)c3CC2)n1 585110312 DHESSNDXWPYSPU-UHFFFAOYSA-N 409.490 2.307 0 40 HEAB COc1nn(-c2cnccn2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1 1857524185 FTPVMITWJIXRGQ-UHFFFAOYSA-N 405.422 2.158 0 40 HEAB CCn1cnc2c(N3C[C@H]4CN(C(=O)Nc5ccccc5OC)C[C@@H]4C3)ncnc21 1888930295 OLJWTKIFOUBOAK-GJZGRUSLSA-N 407.478 2.455 0 40 HEAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2OC)sc(C(N)=O)c1C 2654749 QOTZXCZYAUZGDH-UHFFFAOYSA-N 420.443 2.136 0 40 HEAB CCc1ccccc1NC(=O)CN(C)C(=O)COC(=O)c1cccc(NC(C)=O)c1 3559039 KRUKJPMLUWWMOG-UHFFFAOYSA-N 411.458 2.461 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccco3)n2C)n1 6547347 VOVYYOPWVQWMLJ-UHFFFAOYSA-N 407.477 2.368 0 40 HEAB Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(C)cc3C)CC2=O)cc1 8038333 FUENKYDCXRPHHI-GOSISDBHSA-N 423.469 2.287 0 40 HEAB CCc1ccccc1NC(=O)CN(C)C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O 8249759 IGVXXNBGJINLJZ-UHFFFAOYSA-N 415.515 2.282 0 40 HEAB COC(=O)c1cc(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)cc(C(=O)OC)c1 9128018 WUZSRGPGEUVOIY-UHFFFAOYSA-N 424.409 2.466 0 40 HEAB Cc1cc(=O)n2c(n1)NC(N1CCN(c3ccccn3)CC1)=N[C@@H]2[C@H]1CC=CCC1 9289587 JHDOQOYMUPSVDJ-PXNSSMCTSA-N 405.506 2.405 0 40 HEAB CC(C)N(C(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2ncccc21)C(C)C 9843800 XJGPIUSNHFGVAY-UHFFFAOYSA-N 408.502 2.446 0 40 HEAB O=C(Cn1c(=O)cnc2ccccc21)Nc1ccc2nc(N3CCOCC3)sc2c1 9875549 DQJXOYTVWZWGEE-UHFFFAOYSA-N 421.482 2.482 0 40 HEAB COc1ccccc1N(CC(=O)NCCCN(C)C)S(=O)(=O)c1ccc(C)cc1 10111418 ZLIAQAVOPFBVOZ-UHFFFAOYSA-N 419.547 2.267 0 40 HEAB COc1ccc(C)cc1NC(=O)CNC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1 11531835 AFEZCFGRRRTULD-UHFFFAOYSA-N 414.853 2.065 0 40 HEAB COc1cc(C(=O)NCCNc2ccc(Nc3ccccn3)nn2)cc(OC)c1OC 11697344 HKHXBAMOLVDPMN-UHFFFAOYSA-N 424.461 2.483 0 40 HEAB O=C(Cc1cccs1)NCCn1ncc2c(=O)n(Cc3ccccc3F)cnc21 12071615 KWQCVPUBSSAQBN-UHFFFAOYSA-N 411.462 2.201 0 40 HEAB COc1cc2cc(C(=O)N3CCC(O)(Cn4ccnc4C)CC3)n(C)c2cc1OC 12143497 ZXNPTGGHWNKKQD-UHFFFAOYSA-N 412.490 2.368 0 40 HEAB O=C(NCc1ccc(N2CCOCC2)nc1)c1cccc(I)c1 12171671 BOSKCAPRYYLTMX-UHFFFAOYSA-N 423.254 2.453 0 40 HEAB COC(=O)[C@@H]1c2sc(=O)[nH]c2S[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 12580372 NENBHCDKYAJCPI-YWVKMMECSA-N 410.860 2.010 0 40 HEAB COc1ccc(Br)c(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1 12752316 CSWYSIDQGJVMJY-UHFFFAOYSA-N 420.219 2.423 0 40 HEAB COC(=O)C[C@@H](NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1ccccc1 12804935 LUWFFWBHZLRVFA-GOSISDBHSA-N 416.499 2.433 0 40 HEAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CN1CCC[C@H](CO)C1 12915135 LBFZCIIRBHYYGC-LBPRGKRZSA-N 421.847 2.460 0 40 HEAB Cc1ccccc1[C@@H](C)NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 13040386 XDMHVWWSKCPMKQ-LJQANCHMSA-N 415.559 2.320 0 40 HEAB CC(C)c1ccc(NC(=O)C[C@H]2N=C(N3CCN(c4ccccn4)CC3)NC2=O)cc1 13727735 XEBCCIAEOONQLE-LJQANCHMSA-N 420.517 2.210 0 40 HEAB COc1ccc(OC)c(NC(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)c1 15842968 SKPPBASRHSATDD-LBPRGKRZSA-N 404.444 2.269 0 40 HEAB COc1ccc(C2(CNC(=O)CN3C(=O)c4ccccc4C3=O)CCOCC2)cc1 16969328 VZDLJQQQQJDFRU-UHFFFAOYSA-N 408.454 2.156 0 40 HEAB CCOc1cn2c(cc1=O)C(=O)N(CCNC(=O)c1ccc(C(F)(F)F)cc1)CC2 16986959 IVVRVNDQXGIDDI-UHFFFAOYSA-N 423.391 2.152 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NCc2ccccc2CN2CCOCC2)c1 17333522 YCYSQKCPPBXYDT-UHFFFAOYSA-N 406.504 2.015 0 40 HEAB NC(=O)C1CCN(C(=O)C2CCC3(CC2)CNC(=O)c2cc(Cl)ccc2O3)CC1 19345893 VPZOIOFNHXHBNU-UHFFFAOYSA-N 419.909 2.115 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)c(C)c1 20107584 NREATXCDLBXFDA-GOSISDBHSA-N 418.471 2.337 0 40 HEAB O=C(O)c1cc(NC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2Cl)ccc1O 20272596 JNUMCMMYPSWILL-UHFFFAOYSA-N 424.818 2.063 0 40 HEAB CC[C@H]1CCCCN1C(=O)C1=CC(c2cc(OC)ccc2OC)=NS(=O)(=O)N1C 20581335 JPNVCZZLCJIBKV-AWEZNQCLSA-N 421.519 2.358 0 40 HEAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)Cn1nc(C)c2ccccc2c1=O 21302567 HZQHTTMXENSSNN-UHFFFAOYSA-N 410.449 2.009 0 40 HEAB CCCC1(CCC)NC(=O)N(CC(=O)NCCc2ccc(OC)c(OC)c2)C1=O 21704661 WBDGGFFWJXYXCS-UHFFFAOYSA-N 405.495 2.253 0 40 HEAB Cc1ccc(OC[C@@H](C)NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 22368246 MPOWDQBRPPUSEP-OAHLLOKOSA-N 420.487 2.073 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc2oc(=O)ccc2c1 23015409 CDVATVRQJCUZGA-UHFFFAOYSA-N 419.411 2.398 0 40 HEAB O=C1CCCN1c1ccc(S(=O)(=O)NCc2ccc(N3CCCC3)nc2)cc1 28041054 BFQLVRQZPCLWKV-UHFFFAOYSA-N 400.504 2.287 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC[C@@H]2COc3ccccc3O2)cc1 31240813 XEPMZKYMUFOHLK-AEFFLSMTSA-N 416.499 2.104 0 40 HEAB Cc1cc(C)c(NC(=O)CN(C)C(=O)C2=NN(c3ccccc3)C(=O)[C@H](C)N2)c(C)c1 32688749 IMWGSTPAHNFOBX-KRWDZBQOSA-N 421.501 2.347 0 40 HEAB CSc1ccc(C(=O)CCC(=O)N2CCN(c3ncnc4c3cnn4C)CC2)cc1 32898877 AXPCPODPYMQTDN-UHFFFAOYSA-N 424.530 2.397 0 40 HEAB CCCNC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 33040297 FSSRLKQSFUBBOZ-UHFFFAOYSA-N 410.540 2.229 0 40 HEAB Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)/C=C/c4cccnc4)CC3)cccc2c1 33198057 ADFHMAIXYMBNAV-BQYQJAHWSA-N 422.510 2.485 0 40 HEAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(C/C=C/c2ccccc2)CC1 35782121 IQNCOPQBJOQBFV-QPJJXVBHSA-N 400.500 2.478 0 40 HEAB CC(=O)N[C@H](CC(=O)NCc1ccnc(N2CCOCC2)c1)c1ccc(Cl)cc1 40070992 FXHMIZITNJAXPH-LJQANCHMSA-N 416.909 2.455 0 40 HEAB O=C(Nc1ccc(F)cc1)NC1CCN(C(=O)c2cccnc2-n2cncn2)CC1 40154576 VGKISKKIJQSNLB-UHFFFAOYSA-N 409.425 2.228 0 40 HEAB COc1ccc(OC)c2c1CN(Cc1ccc(S(=O)(=O)N3CCCC3)o1)C[C@@H]2O 48248739 LASIOTBFQZOQQW-INIZCTEOSA-N 422.503 2.131 0 40 HEAB O=C(NC1CCN(C(=O)c2cn(-c3cccc(Cl)c3)nn2)CC1)c1cccnc1 49406141 UWNMJXRVFYLZOH-UHFFFAOYSA-N 410.865 2.350 0 40 HEAB O=C(NC[C@@H]([C@@H]1CCOC1)N1CCOCC1)Nc1cccc(Oc2ncccn2)c1 58268956 MUGYXGNEGAYLQW-APWZRJJASA-N 413.478 2.128 0 40 HEAB C[C@H](NC(=O)c1ccc(Br)s1)C(=O)NCc1ncc(Cl)n1C 58328397 JTHRVKZXOGGHKX-ZETCQYMHSA-N 405.705 2.332 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)CN2CC(=O)Oc3ccc(Cl)cc32)n1 71285658 LDEZHILVHWDHQE-UHFFFAOYSA-N 409.851 2.266 0 40 HEAB COc1cccc2c1ccn2CCNC(=O)CCCn1nnc2ccccc2c1=O 71286014 HUGUFLMADREBPO-UHFFFAOYSA-N 405.458 2.351 0 40 HEAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(Oc2ncccn2)cc1 71808701 MQVYFFMGKXJZAQ-UHFFFAOYSA-N 423.454 2.336 0 40 HEAB Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)Cc3c(F)cccc3Cl)n2)n1 77196963 DEPUXXKSWNLICX-UHFFFAOYSA-N 403.845 2.197 0 40 HEAB CCCCN(C(=O)CSc1nc2cnccc2n1CC)[C@@H]1CCS(=O)(=O)C1 89954692 MJROOZYLKYVCFK-CQSZACIVSA-N 410.565 2.359 0 40 HEAB COC(CN(CCCO)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1)OC 95469393 RRDDILMJZQDYRJ-MRXNPFEDSA-N 421.519 2.322 0 40 HEAB CN1C[C@H](NCc2ccc(F)cc2)CCC[C@@H](C(=O)NC2CCOCC2)CC1=O 96113493 NYRBMHCRJPTIDT-YLJYHZDGSA-N 405.514 2.228 0 40 HEAB biogenic,in-vitro CC(C)CCN1C[C@@H]2[C@H](C1)c1nc(NCc3ccccn3)ncc1CS2(=O)=O 96252110 GAIAKPYYGOYXEB-ZWKOTPCHSA-N 401.536 2.226 0 40 HEAB CC(C)[C@H](NC(=O)[C@H](C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc2c(c1)OCCO2 100774241 QFFQEYGURICENJ-YFFATTCVSA-N 424.497 2.467 0 40 HEAB C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34CO)[C@]13CC[C@@H]2[C@@H]1CC(=O)O[C@@H]1O3 119164413 FFFIFOWBAUGBLY-VSWMNSGOSA-N 406.519 2.136 0 40 HEAB CCOC(=O)c1cn(CCN(C)C)c2ccc(I)cc2c1=O 199837275 PYRIERWROLQITB-UHFFFAOYSA-N 414.243 2.344 0 40 HEAB COc1cccc(CCCNC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)c1 219441837 FMEPRRHUIRFYIL-UHFFFAOYSA-N 416.499 2.369 0 40 HEAB O=C(Nc1ccc(F)cc1)N1CCC(O)(c2csc(CN3CC[C@@H](O)C3)n2)CC1 225465663 ITIGYALDOBJTDQ-MRXNPFEDSA-N 420.510 2.364 0 40 HEAB biogenic,in-vitro CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C(=O)N3CCCC3)c2)CC1 408605896 NUNYLCDLZZNPLJ-UHFFFAOYSA-N 408.520 2.195 0 40 HEAB O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)Nc1ccccc1Br 408623207 RGLYBZNQDUUNEX-FDJUTITPSA-N 401.260 2.441 0 40 HEAB CC(=O)N[C@H](CC(=O)N1CCc2c(O)ncnc2C1)c1ccc(Br)cc1 570883533 SRUFAUPRDHAGSJ-OAHLLOKOSA-N 419.279 2.097 0 40 HEAB COc1ccc(S(=O)(=O)N2C[C@@H]3CN(c4nccc(C)n4)C[C@H]3C2)cc1Cl 1888879649 GLGOUSWXBQFZKL-KBPBESRZSA-N 408.911 2.204 0 40 HEAB Cc1nc2ncnn2c(N2CCC(N3CC(=O)N(c4ccccc4)C3=O)CC2)c1C 2298094967 ZKOZOIAEFPZQHK-UHFFFAOYSA-N 405.462 2.179 0 40 HEAB CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccc(F)c(F)c1F 2651038 KKNNDYDVQXMIQK-UHFFFAOYSA-N 409.364 2.384 0 40 HEAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCCNC(C)=O 3429799 WMWAEJXIFAAMMY-AWEZNQCLSA-N 406.335 2.097 0 40 HEAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)cc1 3634768 LGDVLRSTXOGKHU-UHFFFAOYSA-N 406.504 2.120 0 40 HEAB Cc1ccccc1[C@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(C)(=O)=O 4036185 BJVILKXCNIXJAY-GOSISDBHSA-N 407.517 2.477 0 40 HEAB CCOC(=O)c1ccc(NC(=O)c2n[nH]nc2NS(=O)(=O)c2ccccc2)cc1 4635094 ZPOYCSMXHUROCY-UHFFFAOYSA-N 415.431 2.035 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1NC(C)=O 7109225 YGWUCCUNXCUYTA-UHFFFAOYSA-N 418.519 2.206 0 40 HEAB CCCn1c(N)c(C(=O)CSc2nccn2-c2cc(C)cc(C)c2)c(=O)[nH]c1=O 7120363 ZTGZIMCGUYPFSG-UHFFFAOYSA-N 413.503 2.306 0 40 HEAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O 8272019 CYNBLIIMIZNIFD-UHFFFAOYSA-N 401.463 2.265 0 40 HEAB COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1OC 9096159 UUTASVXEYGJJDS-UHFFFAOYSA-N 404.488 2.500 0 40 HEAB Cc1cc(Br)ccc1NC(=O)Cn1nc(C(N)=O)c2ccccc2c1=O 9337111 BYMQXNZJIUQQQK-UHFFFAOYSA-N 415.247 2.205 0 40 HEAB CS(=O)(=O)c1cc(C(=O)OCCN2C(=O)c3ccccc3C2=O)ccc1Cl 10242022 DZUVVMPIRFLPQO-UHFFFAOYSA-N 407.831 2.197 0 40 HEAB CCN(C(=O)[C@H](C)OC(=O)c1cc2ccc(F)cc2nc1C)[C@H]1CCS(=O)(=O)C1 10927512 VZJLBFZMCMBYDK-BBRMVZONSA-N 422.478 2.263 0 40 HEAB C[C@@H](OC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(=O)N1c2ccccc2C[C@H]1C 11672064 LQHYUYRBSDWLPK-AHCXZYCDSA-N 410.470 2.237 0 40 HEAB COCc1ccc(C(=O)N2CCC([C@@H]3Nc4ccccc4S(=O)(=O)N3)CC2)o1 12222543 GTXPRMMWECIQBS-GOSISDBHSA-N 405.476 2.008 0 40 HEAB COC(=O)C1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)CC1 12528320 QTFOOIOEUXOVJV-UHFFFAOYSA-N 419.503 2.193 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)c2ccc(N3CCCC3=O)cc2)CC1 12792261 CYNSOHSXFRNXFH-HNNXBMFYSA-N 416.474 2.160 0 40 HEAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(C[C@H](O)COc2ccccc2)C1=O 12847186 ULWDDDIOUKPLNR-KSFYIVLOSA-N 412.442 2.055 0 40 HEAB CS(=O)(=O)c1ccc(CN2C[C@H](O)C[C@H]2c2nc(Cc3ccccc3)no2)cc1 15674665 JVMZVSUXTJBRQO-MJGOQNOKSA-N 413.499 2.372 0 40 HEAB biogenic,in-vitro COC(=O)c1ccccc1NC(=O)c1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1 15843003 FLYPLDIBCZSPPA-LBPRGKRZSA-N 402.428 2.038 0 40 HEAB O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)Nc1cccc2nsnc12 19078063 XGGOULAQCFTHEU-SFHVURJKSA-N 413.484 2.475 0 40 HEAB Cn1cc(-c2ccnc(N3CCCC3)n2)c([C@@H]2CCCN(C(=O)[C@H]3CCCO3)C2)n1 19290114 MDXMDRMERKWPLM-VQIMIIECSA-N 410.522 2.362 0 40 HEAB Cc1nn([C@@H](C)C(=O)N2CCC(CCN3CCOCC3)CC2)c(=O)c2ccccc12 19656631 DFNPQTXBBRMVTF-SFHVURJKSA-N 412.534 2.227 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCCN1CCOCC1 20061713 IICYVGKSLOXKAQ-UHFFFAOYSA-N 423.579 2.012 0 40 HEAB Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCOCC2)cc1 22851188 QNCPIQNEYVDNBX-SFHVURJKSA-N 404.488 2.076 0 40 HEAB CCCNC(=O)Cn1nc2c(c1NC(=O)c1cccc(OC)c1OC)CSC2 23138743 OIYLDROIQZNGHX-UHFFFAOYSA-N 404.492 2.426 0 40 HEAB COC(=O)C[C@H](NS(=O)(=O)c1ccc(OC)c(NC(C)=O)c1)c1cccs1 24486112 JSMJFGUCYZEMCH-AWEZNQCLSA-N 412.489 2.298 0 40 HEAB CS(=O)(=O)N1CCCN(C(=O)c2ccccc2NC(=O)c2cccs2)CC1 24781905 KRRBHDRYJCCZKJ-UHFFFAOYSA-N 407.517 2.108 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)NC[C@H]3CN(CC(C)C)CCO3)CC2)c(F)c1 32863581 ZKMCWKAZQCKEKD-IBGZPJMESA-N 420.529 2.217 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C)c(C)c3)CC2)cc1 34855043 SNHYZIHTRFBKIU-UHFFFAOYSA-N 417.531 2.257 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H]3CCCC[C@H]3C)CC2)c(C)c1 34857643 UXUPOQVUPBPRFT-IEBWSBKVSA-N 407.580 2.305 0 40 HEAB COc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(=O)[nH]n2)ccc1OC(F)F 36364952 MGMWYGTVHULTKC-NSHDSACASA-N 417.372 2.348 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2 36883797 AFMZYBGUZVMQJQ-AWEZNQCLSA-N 402.472 2.056 0 40 HEAB CCOC(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)CC1 38442662 BYOHLWREWUNNQF-UHFFFAOYSA-N 424.501 2.329 0 40 HEAB CCCN(CCC)C(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O 40477227 AQWOVRYJXQHLPG-UHFFFAOYSA-N 402.886 2.338 0 40 HEAB O=C(Cn1nc(S(=O)(=O)c2cccc(F)c2)ccc1=O)Nc1ccc(F)cc1F 49421692 PGDXKJQSLBABTN-UHFFFAOYSA-N 423.372 2.132 0 40 HEAB CCOC(=O)[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H](C)C2)c1 58440877 FCJRLWIEYAIVAC-STQMWFEESA-N 416.927 2.442 0 40 HEAB Cc1ccc(C)c(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1 89623681 GBEDYLSVDVYAIJ-UHFFFAOYSA-N 406.479 2.354 0 40 HEAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@]1(CC(O)=N2)C(=O)N(C)c2ccc(F)cc21 95480859 XLPHTBCQJOCSSB-FQEVSTJZSA-N 418.392 2.240 0 40 HEAB CCOC(=O)C1=NN(c2cccc(C)c2)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 100934933 ONTWLJTVVSVKPA-HKUYNNGSSA-N 407.426 2.301 0 40 HEAB CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@H](O)[C@H](O)CC(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@H]3[C@H]1C 106611418 PLGNVFSTPJUFKJ-VVAHUUOWSA-N 419.562 2.128 0 40 HEAB biogenic,in-vitro CC[C@H]1CCCCN1CCCNS(=O)(=O)c1nnc(NC(=O)C(C)C)s1 225275633 KIMZPYCNAWPQST-ZDUSSCGKSA-N 403.574 2.066 0 40 HEAB CCSc1nnc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccc(C)cc3O2)s1 225589454 AMKWNQOOMFVYNX-GFCCVEGCSA-N 414.534 2.124 0 40 HEAB O=C1[C@H]([C@]2(O)C(=O)Nc3ccccc32)CCCC[C@@H]1[C@]1(O)C(=O)Nc2ccccc21 247710590 IYEDRRJMGSUENE-IAAUVJCUSA-N 406.438 2.042 0 40 HEAB O=C(NCc1cccnc1N1CCOCC1)c1cccnc1O[C@H]1CCSC1 252479603 BIKYLRAXGHWKCQ-INIZCTEOSA-N 400.504 2.128 0 40 HEAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@H](c1ccco1)N1CCSCC1 253404278 QWMPHLBSPWAUBK-MRXNPFEDSA-N 407.923 2.456 0 40 HEAB CC(=O)N1CCN(C(=O)[C@H]2C[C@H]3CC[C@@]2(C)C[C@]32NC(=O)c3ccccc3O2)CC1 253595679 HKHODLOIBLQUOW-TYTAMAGNSA-N 411.502 2.022 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)CCC4=O)cc3)CC2=O)c1 408639995 HUCRMENGWHVLNZ-AWEZNQCLSA-N 408.410 2.307 0 40 HEAB Cc1ccc(CN2CCC3(CCCCOCCNC(=O)[C@H](C)NC3=O)CC2)cc1 643566649 WEHLMYXDBFKZMZ-IBGZPJMESA-N 401.551 2.399 0 40 HEAB O=C(NCC(=O)N(Cc1ccccc1)C[C@H](O)c1ccccc1)c1ncccc1O 1140522859 RFVZZZYZGFCURF-FQEVSTJZSA-N 405.454 2.279 0 40 HEAB Cc1ccc(C(=O)N2CCN3C(=O)OC4(CN(c5ccc(F)cn5)C4)[C@H]3C2)s1 1549160712 HFHXKIOVYLXBEL-OAHLLOKOSA-N 402.451 2.126 0 40 HEAB O=C1CN(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)CCN1c1nccs1 1565523740 ZTGIHNYMJSKRLQ-UHFFFAOYSA-N 405.423 2.341 0 40 HEAB O=S(=O)(c1ccccc1OC(F)(F)F)N1C[C@@H]2CN(c3cnccn3)C[C@@H]2C1 1888899367 NOGAOJRFAUCEGF-BETUJISGSA-N 414.409 2.132 0 40 HEAB Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)NCCc1ccccc1 919804 AITIXVCWGKZQHJ-UHFFFAOYSA-N 407.503 2.059 0 40 HEAB CCOc1cc(S(=O)(=O)N[C@H]2CCCC[C@H]2C)c(OCC)cc1-n1cnnn1 1325330 ALWBLTHIUCWRRK-KGLIPLIRSA-N 409.512 2.317 0 40 HEAB COC(=O)c1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)cc1 3269015 FSKICNVZWWVVQP-UHFFFAOYSA-N 403.398 2.008 0 40 HEAB CCOCCn1c(=O)c2c(nc3n2CCCN3c2ccc(Cl)cc2)n(C)c1=O 4249238 OBJBXDIWQYOPJA-UHFFFAOYSA-N 403.870 2.128 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)COC)CC2)cc1Cl 4488425 UYLQXZBAPJXOAQ-CYBMUJFWSA-N 418.943 2.291 0 40 HEAB CC1CCN(C(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1 4836085 GHEVDUZTPUYHDN-UHFFFAOYSA-N 420.487 2.173 0 40 HEAB COc1cccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)c1 4992469 DWUSSCJDRQGPEF-IAGOWNOFSA-N 413.821 2.281 0 40 HEAB O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)Nc1ccccc1F 5032453 STSSCOJAJLCQFF-UHFFFAOYSA-N 412.812 2.468 0 40 HEAB COc1ccccc1CCNC(=O)Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O 5398690 GXUNLZNDKXGIPO-UHFFFAOYSA-N 407.426 2.007 0 40 HEAB O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2cccnc21)Nc1ccc(F)cc1 6805205 WWNZUJPUKGYZOE-UHFFFAOYSA-N 410.430 2.446 0 40 HEAB Cn1c(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)nnc1C1CC1 7235213 MNQYJAKWKQWNMC-OAHLLOKOSA-N 406.533 2.005 0 40 HEAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1ccccc1 8038165 HQLKZTGIPYHJCY-CYBMUJFWSA-N 415.833 2.015 0 40 HEAB O=C(CCCc1cccs1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 8707686 GSELCEIZXCJDAN-UHFFFAOYSA-N 408.545 2.408 0 40 HEAB COCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1ccc(OCC(N)=O)cc1 9592084 KRKMIJNVCNIPJL-FQEVSTJZSA-N 422.437 2.157 0 40 HEAB Nc1cc(N)nc(SCC(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)n1 11769771 YNFDEBIDENGLRE-UHFFFAOYSA-N 415.519 2.133 0 40 HEAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)N(C)c1ccccc1 11904769 JFXLOZDQAHDXRL-UHFFFAOYSA-N 408.501 2.195 0 40 HEAB COc1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCO3)N(C)C)cc1OC 11999401 ZGFKGEQROXWLGJ-OAHLLOKOSA-N 408.476 2.014 0 40 HEAB COc1ccc(CCNC(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2Cl)cc1 12003450 LKQNEOKYTJBGBM-UHFFFAOYSA-N 422.890 2.388 0 40 HEAB O=C(c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)N1CCCc2ccccc21 12029684 NKWFDTNTCVIQMR-SFHVURJKSA-N 419.524 2.240 0 40 HEAB COc1cc(C(=O)N2[C@H]3CC[C@@H]2CC(O)(c2nccn2C)C3)cc(OC)c1OC 12114457 LNZQVSUOLJWECK-YLQYIJTPSA-N 401.463 2.101 0 40 HEAB Cc1cccc(C(=O)N[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)NC3CC3)cc2)c1 12154683 XFEJLZGLGQNSQT-AWEZNQCLSA-N 401.488 2.193 0 40 HEAB CCC(CC)C(=O)N1CCN(S(=O)(=O)c2cnc(-c3ccccn3)nc2C)CC1 12229775 MAQDDACXNWLAGU-UHFFFAOYSA-N 417.535 2.116 0 40 HEAB Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)N2CCN(C(=O)C3CC3)CC2)c1 12548873 VDCDJZNGEJKJPN-UHFFFAOYSA-N 413.547 2.365 0 40 HEAB COc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(-n3cnnn3)cc2)cc1 12735496 MJVMZLUNMHDBAJ-UHFFFAOYSA-N 408.447 2.231 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(F)cc3)CC2)cc1 12898059 HJXMLUANXXOZDT-UHFFFAOYSA-N 412.508 2.266 0 40 HEAB COc1cc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc(Cl)c1OC 12986138 PGBXPJOVOPVISK-UHFFFAOYSA-N 405.794 2.322 0 40 HEAB CC(C)CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1 13624388 GPLCCEWMYKDEBV-KRWDZBQOSA-N 421.563 2.376 0 40 HEAB CCN(CC(=O)NN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O)Cc1ccccc1 14202143 JEPQYVAJNIXDIG-JOCHJYFZSA-N 410.474 2.016 0 40 HEAB Cc1cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1 14237211 UWSOEVRXXBZHQK-LLVKDONJSA-N 418.302 2.211 0 40 HEAB Cc1ccc(S(=O)(=O)Cc2noc([C@@H]3C[C@@H](O)CN3Cc3cccnc3)n2)cc1 15674563 SQBFWWUJSDRJIB-AEFFLSMTSA-N 414.487 2.055 0 40 HEAB biogenic,in-vitro O=C(NCCCN1CCOCC1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 17171373 IPGUYZHEWNZWBX-UHFFFAOYSA-N 421.494 2.079 0 40 HEAB COc1cc(OC)c(OC)cc1CNC(=O)[C@H](C)N1C(=O)c2ccc(C)cc2C1=O 18707078 JZMDABVSWYMANL-ZDUSSCGKSA-N 412.442 2.322 0 40 HEAB Cc1cc(-c2cnc(C)nc2CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)on1 19123563 AEYHSEJTWBOYPN-UHFFFAOYSA-N 416.459 2.340 0 40 HEAB CN1C(=O)COc2ccc(NC(=O)c3ccccc3OCCN3CCCC3=O)cc21 19590990 HKEGKINXHVCIJE-UHFFFAOYSA-N 409.442 2.295 0 40 HEAB CCN1CCC2(CC1)NC(=O)N([C@@H]1CCCN(C(=O)c3ccc(C)s3)C1)C2=O 19699796 RFFBJERQXQELTI-OAHLLOKOSA-N 404.536 2.067 0 40 HEAB Cc1cc(O[C@@H](C)C(=O)NCCN2CCOCC2)c2c3c(c(=O)oc2c1)CCCC3 20547826 VYFWBHBQGZWGIU-INIZCTEOSA-N 414.502 2.196 0 40 HEAB CCOC(=O)c1ccc(NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)cc1 22230641 PQJYBCMBBPLDFP-UHFFFAOYSA-N 406.460 2.277 0 40 HEAB NC(=O)c1ccc(NC(=O)C2CCN(c3ccc(-c4cccnc4)nn3)CC2)cc1 23143409 UJTKSTHJAXOVSJ-UHFFFAOYSA-N 402.458 2.493 0 40 HEAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)NCCc1ccc(F)cc1 23380361 KWTPHZCKRPCQPX-UHFFFAOYSA-N 422.526 2.279 0 40 HEAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 24861343 GWGSBJUXFINAED-UHFFFAOYSA-N 421.240 2.234 0 40 HEAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2C)cc1OC 26101225 OMUSHBBTTFIUIR-UHFFFAOYSA-N 405.501 2.421 0 40 HEAB CCN(C(=O)[C@@H](C)Nc1c(C)nn(-c2ccccc2)c1C)[C@@H]1CCS(=O)(=O)C1 32900818 ZWOOANNUXGAYDJ-CRAIPNDOSA-N 404.536 2.325 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(CC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)CC2)cc1 37477437 RGJKFMKJCQCCIJ-IRFCIJBXSA-N 400.567 2.492 0 40 HEAB Cc1cccc(OCCNC(=O)N2CCN(C(=O)c3ccc4[nH]cnc4c3)CC2)c1 40158491 JTEGLAQIANPGJD-UHFFFAOYSA-N 407.474 2.418 0 40 HEAB CC(C)Oc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1 44841844 KXHVVGNFNNNASM-UHFFFAOYSA-N 405.520 2.403 0 40 HEAB CC(C)[C@@H](CNS(=O)(=O)Cc1ccc(Br)cc1F)N1CCOCC1 58244208 NODJNCMLAKXVOF-MRXNPFEDSA-N 423.348 2.364 0 40 HEAB CCCNC(=O)[C@@H]1CCCN([C@H](C)C(=O)N(C)CC(=O)Nc2ccccc2CC)C1 65244041 XCVJZHWMPQMWIY-IEBWSBKVSA-N 416.566 2.273 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CN1c3ccccc3[C@@H](C(N)=O)C[C@H]1C)CC2 65514792 FWVCAJZMFYAXOS-BEFAXECRSA-N 423.513 2.456 0 40 HEAB O=C(C1CCOCC1)N1CCCCC[C@@H]1C1CCN(Cc2nnnn2C2CC2)CC1 69774910 CAEZVFAFOOSXHN-HXUWFJFHSA-N 416.570 2.418 0 40 HEAB COCCCNC(=O)c1nnn(-c2cccc3c2CCN(Cc2ccccn2)C3)c1C 71890461 GLLCEKWISSSWHV-UHFFFAOYSA-N 420.517 2.295 0 40 HEAB Cc1nc(C)n(CCC(=O)N[C@@H]2C[C@]3(CCC(=O)N(C)CC3)Oc3ccccc32)n1 72327781 ZSTHPMGXIAREDB-XMSQKQJNSA-N 411.506 2.306 0 40 HEAB COC(=O)c1cc(S(=O)(=O)Nc2cccnc2)ccc1I 95466395 FFKPXFVDWNEMHZ-UHFFFAOYSA-N 418.212 2.274 0 40 HEAB COc1ccc([C@H](CC(=O)N2CCOCC2)c2oc(C)cc(=O)c2O)c(OC)c1 96114696 GQBVZJKQQLSVSD-INIZCTEOSA-N 403.431 2.052 0 40 HEAB biogenic COc1cccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)c1 100033119 LMBICMXQWVASQA-IRXDYDNUSA-N 413.821 2.281 0 40 HEAB O=c1c(CN2CCOCC2)coc(O)c1CN1CCN(c2ccc(Cl)cc2)CC1 101373304 XKHKXXGSNWNVOK-UHFFFAOYSA-N 419.909 2.153 0 40 HEAB CCSc1nnc(NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)s1 225591341 UVEHTFFLHAIGCQ-SNVBAGLBSA-N 416.550 2.452 0 40 HEAB CCc1ncnc(O[C@H]2CCN(S(=O)(=O)c3ccc(NC(=O)OC)cc3)C2)c1F 240104272 UNZMUHWBNSBSKP-ZDUSSCGKSA-N 424.454 2.198 0 40 HEAB C[C@@H](C(=O)NCc1cccc(-c2nn(C)cc2-c2ccncc2)c1)N1CCOCC1 257342960 ZQTMRMILXHGQOD-KRWDZBQOSA-N 405.502 2.486 0 40 HEAB O=C1N(Cc2ccncc2)CCO[C@]12CN(Cc1ccco1)C[C@@H]2c1cccnc1 306132792 LSEZDQOYRQUHQK-GGAORHGYSA-N 404.470 2.467 0 40 HEAB Cc1ccccc1CC(=O)N1CC[C@@]2(CCn3ncnc3[C@@H]2NC(=O)C2CCC2)C1 306136580 PXLFDGHJBKQYGG-NZQKXSOJSA-N 407.518 2.409 0 40 HEAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3C)C2)cc1 408651018 AMBOGIYSILPEBW-MRXNPFEDSA-N 409.442 2.488 0 40 HEAB Cc1cc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Br)cc2)no1 408663143 GOQWLUJRMMLTRB-UHFFFAOYSA-N 424.251 3.036 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccnc3)C2)cc1Cl 409393441 WPWMQTUHIZASAL-OAHLLOKOSA-N 423.922 2.461 0 40 HEAB Cn1ccnc1[C@H](NC(=O)c1c(-n2cnnn2)sc2c1CCC2)c1ccccc1 583652517 ISHBLNSDSKRGNW-QGZVFWFLSA-N 405.487 2.465 0 40 HEAB C[C@@H](C(=O)Nc1cccc(F)c1)N1CCN(C(=O)c2ccc3nc(O)oc3c2)CC1 619022244 VJGBMYPJYOHAJC-ZDUSSCGKSA-N 412.421 2.458 0 40 HEAB O=C(O)CNC(=O)c1ncc(-c2cn(CCCc3ccc(Cl)cc3)nn2)cc1O 1772572846 RODNKCMKPZCZKG-UHFFFAOYSA-N 415.837 2.146 0 40 HEAB CCN(C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 3390827 HMHVXXJXWQRHTA-MRXNPFEDSA-N 420.560 2.272 0 40 HEAB C[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1 4191484 FHBVXELENHWMOR-JTQLQIEISA-N 419.482 2.057 0 40 HEAB Cc1ccc(C(=O)O[C@H](C)C(=O)N2CCCC2)cc1S(=O)(=O)N1CCCCC1 4870955 CIYVMZNYOMFNKP-MRXNPFEDSA-N 408.520 2.337 0 40 HEAB COC(CNC(=O)C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1)OC 5374797 CYCWKWSPXLBYPU-UHFFFAOYSA-N 417.487 2.015 0 40 HEAB CON(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C)c(C)c2)c1 6937613 WFZMFUSWKWBODA-UHFFFAOYSA-N 406.460 2.281 0 40 HEAB O=C(N[C@@H]1CCOc2ccccc21)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 7214832 ZLOOYXFNWUFHAZ-QGZVFWFLSA-N 420.462 2.100 0 40 HEAB Cc1ccc(Cn2cnc3c(cnn3CCNC(=O)Cc3cccs3)c2=O)cc1 9016334 XNVKICXNIZELPL-UHFFFAOYSA-N 407.499 2.370 0 40 HEAB CCn1cnc2c1c(=O)n(CC(=O)NCC1CCCCC1)c(=O)n2Cc1ccccc1 9338059 YJELMNLWFNQMGD-UHFFFAOYSA-N 423.517 2.124 0 40 HEAB COC(=O)c1c(C)cccc1NCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 10185866 DCEZJVNIUAHRKR-QGZVFWFLSA-N 416.499 2.414 0 40 HEAB COc1ccc(Cl)cc1CN(C)C(=O)CCNC1=NS(=O)(=O)c2ccccc21 10280279 UOUZNSNUGTWOKN-UHFFFAOYSA-N 421.906 2.436 0 40 HEAB CCOC(=O)N1CCN(c2nc(N(C)C)nc3c2CN(Cc2ccccc2)CC3)CC1 12183318 FZYOESRSRAZICG-UHFFFAOYSA-N 424.549 2.379 0 40 HEAB Cc1cccc(C(=O)N[C@H](C)C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c1 12805669 XOBDBYFGWWFJOB-HUUCEWRRSA-N 412.442 2.090 0 40 HEAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)c1 13097331 PRBKCWUHZTUSSJ-CMDGGOBGSA-N 417.468 2.139 0 40 HEAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)c1cc2ccccc2c(=O)[nH]1 14157638 BOOIXTFEUIXAFP-UHFFFAOYSA-N 421.453 2.399 0 40 HEAB CCN(CC(=O)NN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O)Cc1cccs1 14201034 ONMZBHQGWYOFFU-FQEVSTJZSA-N 416.503 2.077 0 40 HEAB O=C(CN1CCN(c2cn[nH]c(=O)c2Cl)CC1)Nc1ccccc1C(F)(F)F 15116065 HHDGNFULQCCTKE-UHFFFAOYSA-N 415.803 2.203 0 40 HEAB COc1cc(NC(=O)CNC2=NS(=O)(=O)c3ccccc32)c(OC)cc1Cl 15765682 OSIXRIWPOJMKGU-UHFFFAOYSA-N 409.851 2.034 0 40 HEAB C[C@@H](C(=O)OCC(=O)Nc1ccccc1OC(F)F)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 18100159 KHPONAHKIUXRND-AVGNSLFASA-N 422.384 2.109 0 40 HEAB CCc1cc(=O)[nH]c([C@@H]2CCCN2C(=O)CCS(=O)(=O)c2ccc(C)cc2)n1 19522526 CNEJQGXITQIFSN-KRWDZBQOSA-N 403.504 2.168 0 40 HEAB CCN1CC[C@@]2(CCC1=O)C[C@H](NC(=O)CCCn1cncn1)c1ccccc1O2 19527075 COUUPZGLGKUFFW-AVRDEDQJSA-N 411.506 2.470 0 40 HEAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCOCC3)cc2c1 19563374 QYWVMINPBVANJG-IBGZPJMESA-N 410.478 2.060 0 40 HEAB Cc1oc(C(=O)N(C[C@@H]2CCCO2)C2CCN(C)CC2)cc1CN1CCOCC1 19582463 HNGMWCXXBBMBPE-FQEVSTJZSA-N 405.539 2.136 0 40 HEAB COCCn1nnnc1[C@@H](c1ccc(F)cc1)N1CCN(C2CCCCC2)CC1 19593955 IFUYWITZQNSCKR-HXUWFJFHSA-N 402.518 2.498 0 40 HEAB COCC(=O)N1CCC[C@H](c2nc(C)c3c(n2)N(Cc2ccccc2OC)C(=O)C3)C1 19744454 KWIYTIUDOVDUMM-KRWDZBQOSA-N 424.501 2.235 0 40 HEAB Cc1ccc([C@@H](CNC(=O)CCN2C(=O)c3ccccc3C2=O)N2CCOCC2)cc1 19795885 IDRYEWIVPWLRQW-OAQYLSRUSA-N 421.497 2.171 0 40 HEAB CCN(CC(=O)Nc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(OC)c(C)c1 19929783 DICXUYIZSOYHSW-UHFFFAOYSA-N 420.487 2.440 0 40 HEAB CN(Cc1ccccc1)[C@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)Nc1cccc(Cl)c1 20465951 CKHLFRKIDNAUNP-IYWMVGAKSA-N 419.909 2.083 0 40 HEAB biogenic,in-vitro CCOC(=O)[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@H]1c1ccc(OC)cc1 20636765 UZWLBXWFISULRZ-PMACEKPBSA-N 407.470 2.460 0 40 HEAB COC(=O)c1ccccc1NC(=O)c1cc(Br)ccc1-n1cnnn1 20731513 UTOIDKDNMAKAFG-UHFFFAOYSA-N 402.208 2.464 0 40 HEAB CNS(=O)(=O)c1cc(-c2cc(C(=O)Nc3ccc(F)cc3)n[nH]2)ccc1OC 21806237 WMFZWYUPGCYYSN-UHFFFAOYSA-N 404.423 2.385 0 40 HEAB CN(C)[C@@H](CNC(=O)c1ccc(CCNS(C)(=O)=O)s1)c1cccc(F)c1 22682536 KNMYVSLGRAAVRE-INIZCTEOSA-N 413.540 2.012 0 40 HEAB O=C1NC2(CCCCCC2)C(=O)N1CN1CCN(CCOc2ccccc2)CC1 22774217 HQRBXMDDIUMQNU-UHFFFAOYSA-N 400.523 2.285 0 40 HEAB COc1ccc(C)cc1NC(=O)CNC(=O)COc1cccc(N2CCCC2=O)c1 23002953 LBSCNIMHPZGOKP-UHFFFAOYSA-N 411.458 2.264 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)CN2CCN(Cc3ccc(C)cc3)CC2)n1 23477214 JHGPUCDRBGNNBO-UHFFFAOYSA-N 416.547 2.313 0 40 HEAB CN(Cc1ccccc1F)C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 23484182 AVYDOKMCHNBOCZ-UHFFFAOYSA-N 420.506 2.438 0 40 HEAB Cc1cccc2c(=O)n(CC(=O)N3CCN(C(=O)Nc4ccc(F)cc4)CC3)cnc12 30256384 AZUUBSJBKKZJPM-UHFFFAOYSA-N 423.448 2.220 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(Cl)cc1 32093256 YIGWDRAFLJHSSM-UGFHNGPFSA-N 401.916 2.180 0 40 HEAB CN(C)C(=O)[C@H]1CN(C(=O)CCNC(=O)c2ccc(Cl)cc2)c2ccccc2O1 32810492 HIASLODSAIINHL-GOSISDBHSA-N 415.877 2.342 0 40 HEAB C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccc(C(N)=O)cc1 33375911 QJVZOCICEKENKH-SECBINFHSA-N 416.286 2.398 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)NC3CCCCC3)CC2)c(C)c1 35269019 CBNZSBRMAVBBTN-GOSISDBHSA-N 407.580 2.447 0 40 HEAB COC(=O)[C@H](CCSC)NC(=O)c1ccc(Cn2cnc3ccccc3c2=O)o1 36359734 YUYRRIBWXQMVDQ-INIZCTEOSA-N 415.471 2.062 0 40 HEAB COc1ccc(C(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C(N)=O)cc1OC 40285003 UUQPPUCSIPUQQB-UHFFFAOYSA-N 420.468 2.386 0 40 HEAB CCOc1cccc(CNC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)c1 44884764 HUEVMNDDAQKIIJ-UHFFFAOYSA-N 422.503 2.185 0 40 HEAB O=C(Cn1nc2c(SCc3ccccc3)nccn2c1=O)NCc1ccccc1 49009258 XPNKCMJPDPXXLZ-UHFFFAOYSA-N 405.483 2.500 0 40 HEAB Cc1c(NC(=O)Cn2cnc(-c3cccs3)cc2=O)c(=O)n(-c2ccccc2)n1C 49028318 ITGBNCGVRUZHSP-UHFFFAOYSA-N 421.482 2.408 0 40 HEAB Cc1cc(C(=O)Nc2cc(S(=O)(=O)N(C)C)cc(C)c2C)ccc1-n1cnnn1 58131889 RJEYVUGELJTSJW-UHFFFAOYSA-N 414.491 2.090 0 40 HEAB CCOc1ccccc1-n1ccn(CC(=O)NCc2ccc(C)c(C)c2)c(=O)c1=O 67319841 CTSVMFNPFRTWBE-UHFFFAOYSA-N 407.470 2.331 0 40 HEAB COc1ccccc1CN1CCc2nc([C@H]3CCN(C(=O)[C@H]4C[C@@H]4C)C3)[nH]c(=O)c2C1 72399139 UBJARVAUGANOPS-SZMVWBNQSA-N 422.529 2.309 0 40 HEAB O=C(c1cnn2ccccc12)N1CCN(C(=O)C2(c3ccccc3)CCOCC2)CC1 77101295 UGFJNPCPVCPROR-UHFFFAOYSA-N 418.497 2.367 0 40 HEAB COP(=O)(C[C@]1(O)O[C@H](COCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21)OC 95080482 UNCOORHTPDAADF-KONPQCLYSA-N 402.380 2.297 0 40 HEAB O=S1(=O)CC[C@@H](N(Cc2cccnc2)S(=O)(=O)c2ccc(Cl)cc2)C1 95381691 QGUHVTWOYBRDEZ-OAHLLOKOSA-N 400.909 2.113 0 40 HEAB COc1ccc(CCc2n[nH]c(NC(=O)Cn3nc4c(cc3=O)CCCCC4)n2)cc1 95477252 RLWQVZXKXBPUBD-UHFFFAOYSA-N 422.489 2.063 0 40 HEAB O=C(COC(=O)C1C[C@@H]2CCC[C@@H](C1)C2=O)NC(=O)c1ccc(OC(F)F)cc1 102538643 IIEXVUZAXMLWKF-STQMWFEESA-N 409.385 2.483 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)NCCOc2ccccc2Cl)ccc1OC 224222934 XDAFQUVODUMDJY-UHFFFAOYSA-N 412.895 2.456 0 40 HEAB CCOc1cccc(N(CC(=O)OC)S(=O)(=O)c2ccc3c(c2)OCCO3)c1 224843012 DQOUDDVHCQVVJD-UHFFFAOYSA-N 407.444 2.225 0 40 HEAB CC[C@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1ccc(F)cc1)S(C)(=O)=O 225262442 QMKPLFRGUITPFM-IAGOWNOFSA-N 422.478 2.327 0 40 HEAB CCOc1cc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)ccc1OC 225683417 MLFNNHCUPDTGKC-UHFFFAOYSA-N 408.501 2.486 0 40 HEAB CCOc1ccccc1CNS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 225759470 PAQHBIKAVDWGDM-UHFFFAOYSA-N 418.471 2.226 0 40 HEAB COCCNC(=S)Nc1nc(Sc2ncccn2)cc(N2CCCCC2)n1 225897830 QYKFIHROJPBWPS-UHFFFAOYSA-N 405.553 2.341 0 40 HEAB C[C@H](Oc1ccc2c(c1)OCO2)C(=O)N[C@@H](CN1C(=O)COC1=O)c1ccccc1 238978038 ZYYBTCLBJUNDLD-BBRMVZONSA-N 412.398 2.019 0 40 HEAB COc1ccc(OC)c(-c2cc(C(=O)N3CCn4nc5c(c4C3)CCC5)n(C)n2)c1 244970289 HRJRAQXMSSEKHP-UHFFFAOYSA-N 407.474 2.446 0 40 HEAB COc1ccccc1CNC(=O)C(=O)NCc1ccc([C@@H](O)c2ccco2)s1 253472565 NPHDKDBBJUCLAL-SFHVURJKSA-N 400.456 2.364 0 40 HEAB CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNS(=O)(=O)N(C)C)CC1 257322786 WHJXKHGEJZUPSY-JOCQHMNTSA-N 410.565 2.326 0 40 HEAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(N3CCCC3)cc2)Oc2ccccc21 260899602 OSHPDYBVSKTGQL-LJQANCHMSA-N 401.488 2.453 0 40 HEAB CC(=O)N[C@H]1CCCC[C@]12CN(Cc1c(C)n(C)n(-c3ccccc3)c1=O)CCO2 306140810 VENNVLBNNMVINH-GMAHTHKFSA-N 412.534 2.134 0 40 HEAB COC[C@@H](C)NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 408613328 WHGCCGRSJIQUHB-MRXNPFEDSA-N 406.504 2.183 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccccc2OC)cc1C 408619648 ICKLWZKABHJRJS-HNNXBMFYSA-N 406.504 2.386 0 40 HEAB CC(C)[C@@H](C(=O)OCC(=O)N[C@@H](C)c1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408672486 ZKQXQSVOQDGIKH-YLPRBDKHSA-N 424.497 2.239 0 40 HEAB O[C@@H]1[C@@H](NC2CCCC2)CO[C@H]1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 514288631 JKMKZUUKHYLMRO-SLFFLAALSA-N 413.484 2.488 0 40 HEAB biogenic,in-vitro NC(=O)C[C@@H](NC(=O)NCc1ccc2c(c1)C(=O)NCC2)c1ccc(Cl)cc1 1564533274 OYPHBUABWWXACJ-QGZVFWFLSA-N 400.866 2.042 0 40 HEAB Cc1nc2ccccc2n1C1CN(S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)C1 1775974583 WHXXDFYKQSQWDS-UHFFFAOYSA-N 424.482 2.244 0 40 HEAB O=C(CNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc(Br)cc1 1840579 JGQXRPFWIPSSKE-UHFFFAOYSA-N 412.261 2.154 0 40 HEAB CSCC[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O 2621103 XXPHGAGLVULXFE-INIZCTEOSA-N 412.467 2.449 0 40 HEAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N(Cc1ccccc1)c1ccccn1 4330246 OIRUBACFDQIYFO-UHFFFAOYSA-N 407.451 2.460 0 40 HEAB O=C(COC(=O)c1ccc(N2C(=O)CCC2=O)cc1)NCc1cccc(Cl)c1 4351406 XVZCHYNFDRYHNI-UHFFFAOYSA-N 400.818 2.467 0 40 HEAB COCCN(C(=O)c1csnn1)[C@@H](C(=O)NC(C)(C)C)c1cccc(OC)c1 4355775 JWEUMNAZFRXTLM-MRXNPFEDSA-N 406.508 2.291 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=S)NCCOC)c1 6329511 MAXZPMKFQVDMSL-UHFFFAOYSA-N 414.597 2.250 0 40 HEAB CCn1c(SCC(=O)NCC2CCCCC2)nc2cc(S(N)(=O)=O)ccc21 6466020 JSEGUNPGGPOZEI-UHFFFAOYSA-N 410.565 2.492 0 40 HEAB CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 6602234 GUWXZVUSYZAOBR-UHFFFAOYSA-N 405.476 2.303 0 40 HEAB COc1cccc(CNC(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(OC)c4)C[C@]34C=C[C@H]2O4)c1 6719524 QUTJAEOZARQYDZ-OOICKAIWSA-N 420.465 2.307 0 40 HEAB Cc1noc(C)c1CCC(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 8753440 NMQHJLCCPAFCNS-UHFFFAOYSA-N 411.455 2.023 0 40 HEAB COC(=O)C1(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CCCCC1 8855810 UHIQSDDWWXJXNV-UHFFFAOYSA-N 408.520 2.467 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 9036966 VTWXXBUHSAPGHU-MRXNPFEDSA-N 401.488 2.285 0 40 HEAB CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OC(F)F)cc1 9138384 SXHBHTJOYRTOHA-CQSZACIVSA-N 421.400 2.080 0 40 HEAB CCc1cc(=O)n(CC(=O)Nc2ccc3c(c2)OCCO3)c(-n2nc(C)cc2C)n1 9623227 LFFGLVIJQCHOBP-UHFFFAOYSA-N 409.446 2.018 0 40 HEAB Cn1nc(CC(=O)Nc2cccc(-c3nnnn3C3CC3)c2)c2ccccc2c1=O 9710351 DSZLCOFNEAYCGN-UHFFFAOYSA-N 401.430 2.103 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)Nc2cccc(C(=O)OC)c2C)ccc1OC 10008928 GFQGNGKYBSWAMZ-UHFFFAOYSA-N 406.460 2.341 0 40 HEAB O=S(=O)(NC1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1cccs1 10680074 ZLCYMEUZECDMLI-UHFFFAOYSA-N 422.500 2.158 0 40 HEAB Cc1nn(Cc2noc(C(=O)NC[C@H](O)c3ccccc3)n2)c(C)c1Br 12372205 WDJYXZZOMQIAGE-ZDUSSCGKSA-N 420.267 2.157 0 40 HEAB CC(C)Oc1ccc(C(=O)NCC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1 12599817 VKTGKXPYNGNKAU-UHFFFAOYSA-N 408.458 2.099 0 40 HEAB COc1ccc(NC(=O)COc2cccc(Br)c2)cc1S(N)(=O)=O 12633367 IWXBUTMYIGQPDI-UHFFFAOYSA-N 415.265 2.123 0 40 HEAB CN(CC(=O)NCCc1nc2ccccc2s1)Cc1nc2ccccc2c(=O)[nH]1 12806913 GAVLCKWUJYXCBD-UHFFFAOYSA-N 407.499 2.324 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)Nc3ccc(F)c(NS(C)(=O)=O)c3)CC2=O)c1 13019905 WFNXMEBHFLIMDS-LBPRGKRZSA-N 421.450 2.197 0 40 HEAB O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(OC(F)F)c(Cc2ccccc2)c1 16297914 NUOOJRYFHKDVSA-UHFFFAOYSA-N 401.369 2.368 0 40 HEAB CC(C)NC(=O)[C@H]1C[C@H](C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(C)C1 19449772 RBTNXVRBVQECEK-QFBILLFUSA-N 411.543 2.071 0 40 HEAB C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)CN(C(=O)CCc2nc4ccccc4[nH]2)CC3)C1 19660659 NHLHVIBUSRRREA-HNNXBMFYSA-N 420.517 2.400 0 40 HEAB Cn1cnc(S(=O)(=O)N2CCO[C@@H](c3nccnc3-c3cccc(Cl)c3)C2)c1 19693348 UIZOPHWAOCVHRI-OAHLLOKOSA-N 419.894 2.293 0 40 HEAB Cc1noc(C)c1C(=O)N1CCC(c2ccc(C(=O)N3CCN(C)CC3)cn2)CC1 19705804 DXCLUIZHFQXEAQ-UHFFFAOYSA-N 411.506 2.094 0 40 HEAB Cc1cccc([C@H](CNS(=O)(=O)c2ccc3c(c2)OCO3)N2CCOCC2)c1 19819926 PXGNFDMUHUMAQC-SFHVURJKSA-N 404.488 2.076 0 40 HEAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(OC)cc2OC)c1 21595793 WKBJGWPQTICXRO-UHFFFAOYSA-N 413.474 2.495 0 40 HEAB COc1ccc(N(CC(=O)N[C@@H](C)COc2ccc(C)cc2)S(C)(=O)=O)cc1 22332641 ZJYXGMCONPOGRK-INIZCTEOSA-N 406.504 2.353 0 40 HEAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(c3cnccn3)CC2)nc1 24602022 CLPXLDUNTGMBPK-UHFFFAOYSA-N 424.530 2.413 0 40 HEAB CCOc1ncccc1CNC(=O)c1cnn(-c2ccc(OC)nn2)c1C(F)(F)F 30307852 KFYCSMLTZBBFGS-UHFFFAOYSA-N 422.367 2.413 0 40 HEAB C[C@H](NC(=O)COc1ccccc1)C(=O)N1CCC[C@H]1c1nnc2n1CCCCC2 32970554 MNYYPXAMMSFIFW-WMZOPIPTSA-N 411.506 2.252 0 40 HEAB C[C@@H]1CCC[C@H](NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)[C@@H]1C 36446947 ZPXJFUFPAAUCIS-MDZRGWNJSA-N 411.543 2.073 0 40 HEAB Cc1noc(C)c1COc1ccccc1C(=O)N1CCC[C@@H](CNS(C)(=O)=O)C1 40122632 IOFDFQJDLIQWBO-INIZCTEOSA-N 421.519 2.272 0 40 HEAB O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc2c(c1)OC(F)(F)O2 43851417 XPIVXENMTVRARA-UHFFFAOYSA-N 410.377 2.384 0 40 HEAB CCc1ccccc1NC(=O)Cn1cnc2c(nnn2Cc2cccc(OC)c2)c1=O 44837158 UGTANSSSBBBFAU-UHFFFAOYSA-N 418.457 2.246 0 40 HEAB CN(C)S(=O)(=O)c1ccc(CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)o1 47313387 URJSNDADGHLHNL-KRWDZBQOSA-N 411.867 2.151 0 40 HEAB CCN1CCN(Cc2ccc(CNC(=O)C3CCN(C(=O)C4CC4)CC3)cc2)CC1 48343431 NMRNCIXBGSCZLP-UHFFFAOYSA-N 412.578 2.089 0 40 HEAB CCOC(=O)C[C@H](NC(=O)CNC(=O)c1ccccc1F)c1cccc(OC)c1 57390541 SKOUTUWUPCATPP-SFHVURJKSA-N 402.422 2.375 0 40 HEAB CCCS(=O)(=O)NC1CCN(Cn2cc(C)n(-c3ccc(C)cc3)c2=O)CC1 58438214 BKMZOEPWUWIKRM-UHFFFAOYSA-N 406.552 2.007 0 40 HEAB CCOc1ccc(-n2ccn(CC(=O)N3CCOc4ccc(C)cc43)c(=O)c2=O)cc1 67256078 NIYUDJWBRIAMPH-UHFFFAOYSA-N 421.453 2.132 0 40 HEAB CC(C)Oc1ccc(C(=O)NC[C@@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)cn1 95981121 RFKNQAHHZWLHNU-VQTJNVASSA-N 408.502 2.198 0 40 HEAB CCN1C(=O)[C@H]2CN(C(C)=O)C[C@H]2C12CCN(C(=O)Nc1cccc(OC)c1)CC2 96143653 FBUNBHOVSBNHBV-RBUKOAKNSA-N 414.506 2.018 0 40 HEAB O=C(O)CCCCCNC(=O)[C@H]1CC[C@H](Cn2c(=O)[nH]c3ccccc3c2=O)CC1 103466509 UEPCGBANSVRLRO-IYBDPMFKSA-N 415.490 2.257 0 40 HEAB COc1ccc([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)cc1OC 216385215 NDZSZCMPRQEACM-AWEZNQCLSA-N 421.519 2.437 0 40 HEAB Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1N(C)S(C)(=O)=O 222451677 CRHDNSBSSWCBLX-UHFFFAOYSA-N 401.532 2.349 0 40 HEAB COC[C@H](C)NC(=O)c1ccc(OC)c(CN(C)S(=O)(=O)c2ccccc2)c1 224775243 PSTBNGQMAVHUHY-HNNXBMFYSA-N 406.504 2.281 0 40 HEAB CCOC(=O)CN(c1ccc(F)cc1F)S(=O)(=O)c1ccc2c(c1)OCCO2 224837136 LOXBVHHNJDGFDS-UHFFFAOYSA-N 413.398 2.494 0 40 HEAB O=C(NCCSC1CCCC1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 225772303 KKTOSYVTGXLMQW-UHFFFAOYSA-N 412.577 2.254 0 40 HEAB CCCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2OC)[C@H]2C(=O)N(CC)C(=O)[C@H]21 245230393 QNVKQTDEHSVIKW-AYMMHLMVSA-N 402.491 2.453 0 40 HEAB CC(C)C(=O)N[C@H]1CCN(C(=O)CCc2nc3ccc(Cl)cc3[nH]2)CC[C@@H]1O 257212637 CEHSBGKCIHUGTB-RDJZCZTQSA-N 406.914 2.273 0 40 HEAB CN(C)c1ncc(CN2CCO[C@@H](c3cccc(-c4ccc(C(N)=O)cc4)n3)C2)cn1 257244521 ILSRTLOZNZIKFH-OAQYLSRUSA-N 418.501 2.277 0 40 HEAB OC[C@@H]1O[C@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 306122898 AHFWIQIYAXSLBA-JOZSIVFUSA-N 404.459 2.146 0 40 HEAB C[C@@H](Sc1nnc2c(=O)[nH]c3ccccc3n12)C(=O)c1ccc2c(c1)NC(=O)CO2 531408977 LDZNJDYEEYZUCQ-SNVBAGLBSA-N 421.438 2.265 0 40 HEAB O=C(O)CCCCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)cc1 575422675 BUGHYXSOIYKFQA-AWEZNQCLSA-N 423.940 2.163 0 40 HEAB CS(=O)(=O)CCN1C(=O)CC[C@]12CCCN(c1ncc3sccc3n1)CC2 585100333 KFQDGEYANHUTNX-SFHVURJKSA-N 408.549 2.087 0 40 HEAB Cc1cc(Nc2cnccn2)nc([C@H]2CCCCN2C(=O)/C=C/c2cnn(C)c2)n1 585291055 ITCRGPSCZGLEBS-DKRLNXSXSA-N 404.478 2.819 0 40 HEAB Cc1cc(C)n(-c2cc(N3C[C@@H]4CN(Cc5nc(C(C)C)no5)C[C@H]4C3)ncn2)n1 585617415 XBYBXTCTRAGUGW-IRXDYDNUSA-N 408.510 2.354 0 40 HEAB O=C(c1ccc2nn[nH]c2c1)N1C[C@@H]2CN(c3ccc(Br)cn3)C[C@H]2C1 2298243927 LCKCRTHDZOGVIH-STQMWFEESA-N 413.279 2.324 0 40 HEAB COc1cc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)cc(OC)c1 932403 HBVWUEHTANZIJG-UHFFFAOYSA-N 415.431 2.139 0 40 HEAB COc1cc(OC)cc(C(=O)NC[C@@H](C)NC(=O)c2cc(OC)cc(OC)c2)c1 2086332 GKUSMRHGHMNHCO-CYBMUJFWSA-N 402.447 2.269 0 40 HEAB COc1ccc(CCNC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)cc1 3449339 JJRWGHGEWYWPRL-UHFFFAOYSA-N 417.512 2.279 0 40 HEAB COc1ccc(N2CCCn3c2nc2c3c(=O)n(CC(C)C)c(=O)n2C)c(OC)c1 4249399 QABFDKYWAQKYGW-UHFFFAOYSA-N 413.478 2.112 0 40 HEAB CCOC(=O)c1c(SCC(=O)Nc2cc(OC)ccc2OC)nc(=O)[nH]c1C 4317589 FQZBEBYYCOHFPB-UHFFFAOYSA-N 407.448 2.003 0 40 HEAB CCCC1(CCC)NC(=O)N(CC(=O)NCC(=O)Nc2cccc(C)c2C)C1=O 4475692 INLGGCKQEOCFLQ-UHFFFAOYSA-N 402.495 2.249 0 40 HEAB C[C@]12CC[C@@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C#N)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 5530016 BAOMKOXOVLCSLQ-BXDXGQNVSA-N 401.503 2.223 0 40 HEAB COC[C@H](C)NC1=NN=C(c2ccc(S(=O)(=O)N3CCCCC3)cc2)CS1 5935758 BNDBAYLBFXIYEV-AWEZNQCLSA-N 410.565 2.293 0 40 HEAB CN(CC(=O)OCC(=O)c1ccc2c(c1)CCC2)S(=O)(=O)c1ccc(F)cc1 6001334 CXQLHLWIHKZGFM-UHFFFAOYSA-N 405.447 2.361 0 40 HEAB Cc1ccc2nc(CSc3ccc(S(=O)(=O)N4CCCC4)cn3)cc(=O)n2c1 6822130 LLYVZNBWPKVDNQ-UHFFFAOYSA-N 416.528 2.475 0 40 HEAB COc1ccc(C(=O)N(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc1OC 6984052 BBBURDWBQAEXAQ-MRXNPFEDSA-N 421.519 2.149 0 40 HEAB CNC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC3)cc1 8424100 MCTOOALDWWUFIH-UHFFFAOYSA-N 415.515 2.232 0 40 HEAB COC(=O)Cc1c(C)nc2nc(NCc3cccc(Br)c3)nn2c1O 9109342 VMEZOLTYMDALEL-UHFFFAOYSA-N 406.240 2.228 0 40 HEAB CC1(C)Cc2sc3c(=O)n(-c4cccc(Cl)c4)c(=O)n(CC(N)=O)c3c2CO1 9130561 OUDAQWIAZZEFAH-UHFFFAOYSA-N 419.890 2.204 0 40 HEAB NC(=O)c1ccc(-c2nnn(CC(=O)N[C@H](c3ccccc3)c3cccs3)n2)cc1 9580433 DSJGCOPRDBJVTD-LJQANCHMSA-N 418.482 2.406 0 40 HEAB O=C(c1cccs1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 10256385 DCDULBKXDKHEFN-UHFFFAOYSA-N 409.450 2.374 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)cc1 10565129 MXIYIHNSBBMEPH-UHFFFAOYSA-N 402.472 2.307 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)N3CCCCC3)CC2=O)c(OC)c1 11834828 RRNMVAXVAFACCZ-GJZGRUSLSA-N 404.463 2.001 0 40 HEAB COc1ccc(NC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]23)c(OC)c1 11851689 ISAPGELEXPYRBC-IMSKVBIZSA-N 409.435 2.039 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CCN(c3nc4ccccc4o3)CC2)c1 12764372 LDUBGOJTGBTYDK-UHFFFAOYSA-N 403.460 2.356 0 40 HEAB COc1ccc2[nH]cc(CCN3C(=O)N[C@@H](CCC(=O)NCc4ccco4)C3=O)c2c1 12898003 UFNOPLZLORKDMA-IBGZPJMESA-N 424.457 2.329 0 40 HEAB biogenic COc1cc(CN(C)C[C@H](O)CN2CCOCC2)ccc1OCc1ccccc1 13128346 NRFKIBHWXYNZBB-NRFANRHFSA-N 400.519 2.399 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)CC)c2ccccc2O1 13681134 XDBPHCPCNDONGM-SFHVURJKSA-N 418.471 2.419 0 40 HEAB COc1ccccc1OCC(=O)NCCOc1ccc2nnc(-c3ccccc3)n2n1 13705704 YXUKNXPZMPIVNM-UHFFFAOYSA-N 419.441 2.374 0 40 HEAB O=C1N[C@]2(CCOc3ccccc32)C(=O)N1C[C@H](O)COCc1ccccc1Cl 14182176 NJQUDVUETUZPBS-BTYIYWSLSA-N 416.861 2.447 0 40 HEAB COc1cc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(F)c(F)c3)C2=O)cc(OC)c1 16462700 IMGSGIVSBQADEQ-FQEVSTJZSA-N 419.384 2.388 0 40 HEAB CN(CC(=O)NCc1cccc(Cl)c1)S(=O)(=O)c1ccc2c(c1)OCCO2 16469873 VMUVGRGLZYUBID-UHFFFAOYSA-N 410.879 2.048 0 40 HEAB NC(=O)C1CCN([C@@H]2CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)CC1 18093467 WWOQJYBDFRQEGK-CYBMUJFWSA-N 403.788 2.188 0 40 HEAB Cc1cnccc1C(=O)N1C[C@@H](C(=O)NC(C)(C)C)[C@@]2(Cc3ccccc3C(=O)N2)C1 19239408 DXRJZWPYMOTVBP-YADARESESA-N 420.513 2.102 0 40 HEAB O=C(c1cccnc1)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(C2CCCCC2)C3)C1 19337363 XTJVCWHOLFKIFW-KRWDZBQOSA-N 407.518 2.485 0 40 HEAB COc1ccc([C@H](NC(=O)Cc2c(C)[nH]c3ncnn3c2=O)c2ccccc2)cc1 19577149 YZDLSPXPEFAVQR-HXUWFJFHSA-N 403.442 2.183 0 40 HEAB CN(C)c1cc(CCNC(=O)C[C@@H]2NC(=O)c3ccccc32)nc(-c2ccccn2)n1 19584289 QFJHDWDWWAJLAW-IBGZPJMESA-N 416.485 2.138 0 40 HEAB CC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 20567847 SYQRMWFLDOFEDO-UHFFFAOYSA-N 418.519 2.076 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(OC)c(OC)c(OC)c2)c1C 21993391 MNLHJIYGMVACDK-UHFFFAOYSA-N 420.418 2.239 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 22021560 UIECGJNBLRBCRF-LBPRGKRZSA-N 424.500 2.244 0 40 HEAB CCN(c1cc(OC)c(OC)cc1C(=O)NCc1ccc(OC)cc1)S(C)(=O)=O 22251805 QTMHQWKTPNZIPE-UHFFFAOYSA-N 422.503 2.428 0 40 HEAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCCCN1CCOCC1 22874342 XACRYJVZWAZMJH-UHFFFAOYSA-N 417.531 2.248 0 40 HEAB Cc1ccc(NC(=O)CN2CCN([C@H](C)C(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)cc1 22912334 KNMNPHWAXTZLMF-HSALFYBXSA-N 400.567 2.444 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CCCC(=O)Nn2cnc3ccccc32)cc1 23240550 TWPXFSYCGHFYCW-UHFFFAOYSA-N 402.476 2.216 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c(F)c1 23370276 PMAIZUSIHWVQSN-ROUUACIJSA-N 404.530 2.195 0 40 HEAB O=C(CCn1c(=O)oc2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23762284 GNTOVRSNEKQCKQ-UHFFFAOYSA-N 409.442 2.058 0 40 HEAB O=S(=O)(c1ccccc1Cl)N1CCN(Cc2nc(-c3ccco3)no2)CC1 29962252 IGYJIFACSIEEMQ-UHFFFAOYSA-N 408.867 2.490 0 40 HEAB COc1ccc(S(=O)(=O)NC2CC2)cc1NCC(=O)NCc1ccc(F)c(C)c1 32770297 PTMFMDQHUSEZKS-UHFFFAOYSA-N 421.494 2.312 0 40 HEAB O=C(CSc1nnc([C@H]2CCS(=O)(=O)C2)o1)NCc1ccccc1Cl 32777706 DHTUAOODXRKGFG-NSHDSACASA-N 401.897 2.034 0 40 HEAB CN(C)C(=O)[C@@H]1CCCN1c1nc(CN2CCOCC2)nc2sc3c(c12)CCC3 32853539 TUCSXALFEIFXCY-HNNXBMFYSA-N 415.563 2.069 0 40 HEAB CC(C)CCNC(=O)C1CCN(C(=O)c2ccc(CN3C(=O)CCC3=O)cc2)CC1 40146881 BLINTJOVSPBREW-UHFFFAOYSA-N 413.518 2.350 0 40 HEAB O=C(Nc1nncs1)C1CCN(C(=O)Nc2cccnc2N2CCCC2)CC1 47540769 VFIACRRGZKVKSH-UHFFFAOYSA-N 401.496 2.416 0 40 HEAB CCOc1ccc(C[C@H](CNC(=O)C2CCN(C(=O)C3CC3)CC2)C(=O)OC)cc1 48313545 ROMHFVQMHLHKBS-LJQANCHMSA-N 416.518 2.182 0 40 HEAB CCNC(=O)c1cn(-c2ccc(SCC(=O)N3CCCc4ccccc43)nn2)cn1 49401222 JEWXKJLKDSIVRK-UHFFFAOYSA-N 422.514 2.484 0 40 HEAB CC(C)(C)NC(=O)c1cccc(NC(=O)N2CCC[C@H]2C(=O)N2CCOCC2)c1 72309854 NHQCWKICRFLDGP-KRWDZBQOSA-N 402.495 2.070 0 40 HEAB COC(=O)c1cc(S(=O)(=O)Nc2cccc(C(=O)CCC(=O)O)c2)ccc1O 79054861 ACEJRYVJQCXNJI-UHFFFAOYSA-N 407.400 2.027 0 40 HEAB Cn1cc(-n2cc(C(=O)NC[C@@H]3CCCCN3Cc3ccccc3)ccc2=O)cn1 95940419 RHAFBDYNULGPPZ-FQEVSTJZSA-N 405.502 2.356 0 40 HEAB Cc1ccc(C(=O)N2CCC3(CC2)C(=O)N(C)CCN3Cc2csc(C)n2)cn1 96230300 SWVWWLHJCXATHO-UHFFFAOYSA-N 413.547 2.104 0 40 HEAB COc1ccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 101154339 QWZASYGGEXFFEY-TYIJSKFUSA-N 413.470 2.477 0 40 HEAB COc1cc(CN(C)C(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(F)F 108888504 SNRACEPBETXKQL-RPLLJCPNSA-N 420.412 2.062 0 40 HEAB CCOC(=O)c1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)CC)c3ccccc3O2)c1 218791039 YHBNNIHBNVFRPE-SFHVURJKSA-N 418.471 2.419 0 40 HEAB Cc1ccc(N2CCC(O)(CN3CCC[C@](C(N)=O)(c4ccccn4)C3)CC2)cc1 257244304 IKSXSYPQGFPMLK-XMMPIXPASA-N 408.546 2.240 0 40 HEAB CC(=O)N(C)[C@H]1CC2(CCN(C(=O)c3cc4cc(F)ccc4[nH]3)CC2)OC[C@]1(C)O 257293081 QOALBDCIUYJNBU-FPOVZHCZSA-N 417.481 2.300 0 40 HEAB CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CC(C)(C)CC(=O)O 257329188 XIWAUTPNSGHLDI-QFIPXVFZSA-N 414.506 2.311 0 40 HEAB Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@@H]1CCc2ccccc2C1 503488073 OFLRATZVTFKTDY-GOSISDBHSA-N 401.532 2.487 0 40 HEAB Cc1cc(C(=O)N2CCc3c(ncn3-c3ccc(F)cc3)C2)nc2nc(O)nc(O)c12 511758907 GGLPRFOCMFKJGO-UHFFFAOYSA-N 420.404 2.268 0 40 HEAB CN1CCO[C@@H](CN(CC2CC2)C(=O)c2cn(-c3cccc(Cl)c3F)nn2)C1 622536543 UIQRJMFLWCLAMT-CQSZACIVSA-N 407.877 2.243 0 40 HEAB Cc1ccc(C(=O)N2CCN3C(=O)OC4(CCN(C(=O)C5CC5)CC4)[C@H]3C2)s1 1549162381 UODIISRHBAXVPG-MRXNPFEDSA-N 403.504 2.104 0 40 HEAB O=C([C@@H]1CCOC1)N1CCCN(c2ccc3nnc(-c4cccc(F)c4)n3n2)CC1 1775972813 WXNXJVSXVNNTLT-MRXNPFEDSA-N 410.453 2.006 0 40 HEAB Cc1cc(CCC(=O)N2C[C@H]3CN(c4ncnc5c4ncn5C)C[C@@H]3C2)ccc1F 1888899331 WBXGQROQVIHJFI-IRXDYDNUSA-N 408.481 2.338 0 40 HEAB Cc1cc(C)c2[nH]c(CCC(=O)N(C)C[C@@]3(O)CCCN(c4cnccn4)C3)nc2c1 2037880224 UQVJHUCNMDSDID-QHCPKHFHSA-N 422.533 2.392 0 40 HEAB Cc1ccc(Cn2c(Sc3nnc(C)s3)nc3c2c(=O)[nH]c(=O)n3C)cc1 1859574 BLRLOPAIEADCBU-UHFFFAOYSA-N 400.489 2.091 0 40 HEAB CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCO)CC(=O)N21 2108901 DVVSYAZDRPABDL-CVDCTZTESA-N 419.481 2.244 0 40 HEAB biogenic Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O 4278315 JSFUKSWYJAWMFZ-CYBMUJFWSA-N 405.410 2.294 0 40 HEAB CCOc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(OC)c4)nc32)cc1 4518743 CNINGLOPQZHVEG-UHFFFAOYSA-N 405.414 2.282 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2cccc(F)c2)cc1 4569278 JNJRSJRNGQCIRE-KRWDZBQOSA-N 419.478 2.042 0 40 HEAB COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(F)c(C)c1 5075831 LQQLPFZVTJWLHY-UHFFFAOYSA-N 414.480 2.483 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc2c(c1)CCC2 6540195 NOHOZLSFBAMSJO-UHFFFAOYSA-N 416.499 2.457 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)c1 6638272 CYGYKMDDNHRTCR-UHFFFAOYSA-N 419.455 2.486 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H](C)NC(=O)c2ccco2)c1 6650224 CRCMUVGLOCXFPL-ZDUSSCGKSA-N 423.491 2.076 0 40 HEAB COc1ccc(S(=O)(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1NC(C)=O 7687453 KGKNJQDGTQRILG-UHFFFAOYSA-N 406.460 2.246 0 40 HEAB Cc1cn2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc2n1Cc1ccco1 8656847 DTSZKTQAWSTUQL-UHFFFAOYSA-N 403.442 2.342 0 40 HEAB CC[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCCC2)n1nnc2ccccc2c1=O 9025761 PLZTUTYWRLAQNI-AWEZNQCLSA-N 411.487 2.421 0 40 HEAB C[C@H](NC(=O)CSc1nnnn1Cc1cccs1)c1ccc2c(c1)OCO2 9605693 XSHHYEUOFYTGPO-NSHDSACASA-N 403.489 2.481 0 40 HEAB O=C(NCCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccc(F)c(F)c1 11796053 LBKXEGVXMCWFMZ-UHFFFAOYSA-N 423.485 2.237 0 40 HEAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1nc(-c2cccnc2)cs1 12515383 MHCZVDMLDRJXOC-UHFFFAOYSA-N 413.484 2.272 0 40 HEAB Cc1cc(C)cc(NC(=O)CN2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)c1 12536897 MHXLGJCSNLEOQZ-NRFANRHFSA-N 409.486 2.368 0 40 HEAB C[C@H](NC(=O)c1ccc(CCNS(C)(=O)=O)cc1)c1ccc(-n2ccnc2)cc1 12548331 LOSXRXFPNNEBDT-INIZCTEOSA-N 412.515 2.455 0 40 HEAB COC(=O)C1(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)CCCCC1 12899233 KSOMJHXPKSZTAJ-UHFFFAOYSA-N 402.900 2.196 0 40 HEAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CCNC(=O)c2ccsc2)c1C 12998005 VTIIBOVSSARSHT-UHFFFAOYSA-N 409.533 2.374 0 40 HEAB C[C@@H]1CN(CC(=O)Nc2ccc([C@@H]3NC(=O)c4cccnc4N3C)cc2)C[C@@H](C)O1 19497467 FVTSNDUGBJDVKF-STXHMFSFSA-N 409.490 2.008 0 40 HEAB COCCn1nnnc1[C@@H](c1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1 19593959 WXJNIZKPRZSGTG-OAQYLSRUSA-N 410.497 2.366 0 40 HEAB CNc1cc(CN(C)S(=O)(=O)Cc2ccccc2)nc([C@H]2CCCN2C(C)=O)n1 19760026 KBPIERUTGNXLAP-GOSISDBHSA-N 417.535 2.164 0 40 HEAB NC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 20037067 QMZPAZAIMXWJTR-UHFFFAOYSA-N 401.488 2.354 0 40 HEAB C[C@H]1C[C@@H](C)CN(CCCNC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)C1 20244476 OSSLXEQKYNGJCP-CALCHBBNSA-N 410.584 2.027 0 40 HEAB COC(=O)c1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)c1C 20245776 CRUVIDQLTWTHBY-UHFFFAOYSA-N 405.476 2.277 0 40 HEAB NC(=O)C1CCN(C[C@H](O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CC1 20721294 JJHZQWHSXGIYKA-SFHVURJKSA-N 422.481 2.397 0 40 HEAB biogenic O=C(COC(=O)c1cccnc1N1CCCC1)Nc1ccc(N2CCOCC2)cc1 22356677 QILMLLPMDVYUOS-UHFFFAOYSA-N 410.474 2.314 0 40 HEAB O=C(c1ccc(-n2cccn2)cc1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 22373636 VMAXPBDPZAUVJZ-UHFFFAOYSA-N 414.469 2.067 0 40 HEAB COc1cc2c(cc1OC)-n1c(S(=O)(=O)Nc3ccc4c(c3)OCO4)cnc1C2 32611944 IMQWXMXCVCHSID-UHFFFAOYSA-N 415.427 2.323 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCc1ccc2c(c1)OCO2 32741219 CMMOIPITMCEQEL-UHFFFAOYSA-N 416.499 2.481 0 40 HEAB COc1cc(OC)cc([C@H](NC(=O)[C@H](C)NC(=O)c2ccccc2)c2nccn2C)c1 32843500 MZHZMVPDODEVMS-YWZLYKJASA-N 422.485 2.461 0 40 HEAB O=C(NCCNC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccco1 32908608 GSSVQKLJVMRMPH-UHFFFAOYSA-N 403.866 2.331 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 38834801 DKVZPJIRGGXCKL-GOSISDBHSA-N 406.460 2.178 0 40 HEAB Cc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCCC3)[nH]c(=O)c21 40390679 PFBWHLVZVSIGRM-GFCCVEGCSA-N 401.854 2.396 0 40 HEAB CNS(=O)(=O)c1cccc(NC(=O)N[C@@H](CN2CCCC2=O)c2ccccc2)c1 48368894 GOZUUSPHADMKEH-SFHVURJKSA-N 416.503 2.080 0 40 HEAB CCOc1ccc(C[C@@H](CNC(=O)c2ccc(OC)c(OC)c2OC)C(N)=O)cc1 57993792 BOXRXKDPPZBQNR-HNNXBMFYSA-N 416.474 2.185 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cnn(C)c3C3CC3)CC2)c1 58292761 VDMWQGPIZJXEJS-UHFFFAOYSA-N 402.520 2.061 0 40 HEAB CS(=O)(=O)c1ccc(O[C@H]2COCCN(Cc3cccc4c3OCO4)C2)cc1 77265881 WNYDQMFMDXYUEU-QGZVFWFLSA-N 405.472 2.099 0 40 HEAB biogenic,in-vitro COCCn1ccc2c(C(=O)Nc3cc(C)nn3[C@@H]3CCS(=O)(=O)C3)cccc21 79483899 SECWUAMNTPGCHL-OAHLLOKOSA-N 416.503 2.405 0 40 HEAB O=C(CC[C@H]1NC(=O)c2ccccc2N=C1O)Nc1ccc(Cn2cncn2)cc1 95479689 AXNXVXBVSMDGEJ-GOSISDBHSA-N 404.430 2.445 0 40 HEAB CSCC[C@H](NC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1nc2ccccc2[nH]1 95951064 OGXOLODYMUMEAR-ZQIUZPCESA-N 412.515 2.425 0 40 HEAB CN1CCN(C[C@H]2CO[C@@]3(CCCN(C(=O)c4cccc5cccnc45)C3)C2)CC1 96075627 UWNXBPIFUKVYHA-CYFREDJKSA-N 408.546 2.494 0 40 HEAB Cc1ccc(/C=C/S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 96137201 QKDBLCBOALPZCZ-XNTDXEJSSA-N 422.528 2.429 0 40 HEAB Cc1ccc(CS(=O)(=O)N2CC[C@@]3(CN(c4ccsc4)C(=O)CN3C)C2)cc1 96238189 OPUKCKRBDZSVOB-FQEVSTJZSA-N 419.572 2.309 0 40 HEAB CC/C(Nc1ccnn1C1CCCCC1)=C1/C(=O)NC(=S)N(CCOC)C1=O 105146357 JZWQBMKAWHCJEM-JQIJEIRASA-N 405.524 2.354 0 40 HEAB CCOC(=O)[C@]1(CCSC)N[C@H](c2ccc(Cl)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21 245230774 YNGKJUVRHKTHDE-XTDOFWJNSA-N 410.923 2.270 0 40 HEAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N1CCOCC1 409003729 KLLCARWRPPADLH-UHFFFAOYSA-N 408.907 2.390 0 40 HEAB CC(C)(C)c1cn2nc(OCC3CCN(C(=O)[C@H]4CCC(=O)NC4)CC3)ccc2n1 1888853813 XBHFADYJTWWCPJ-INIZCTEOSA-N 413.522 2.170 0 40 HEAB Fc1c(C2CC2)ncnc1N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 1888882035 XKWXMDQLPMPWBL-UHFFFAOYSA-N 408.363 2.276 0 40 HEAB COc1cc2ncnc(N3CCC[C@H](N(C)S(=O)(=O)C4CC4)C3)c2cc1OC 2086889655 IFNPJIBNUPQNQR-ZDUSSCGKSA-N 406.508 2.040 0 40 HEAB C[C@@H]1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)C1 2360875 JDULCTZIBSYMEN-QGZVFWFLSA-N 409.534 2.298 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)COc2cccc(Cl)c2Cl)cc1 2641211 NKDLCWSDJVYGJU-UHFFFAOYSA-N 403.287 2.379 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c1C 5231075 VSPRSWJXINPFAT-NRFANRHFSA-N 411.414 2.213 0 40 HEAB Cc1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2=O)cc1 6081676 HVTNQPRSTLMYQC-GDBMZVCRSA-N 409.442 2.017 0 40 HEAB Cc1noc(C)c1CSCC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 6557970 ISNXULJAEBXRGL-UHFFFAOYSA-N 415.562 2.119 0 40 HEAB COc1ccc(C)cc1-n1c(=O)c2ccccc2n2c(SCCC(N)=O)nnc12 7112380 XBCICNGPGFEFBQ-UHFFFAOYSA-N 409.471 2.318 0 40 HEAB O=C(NCc1cn2ccccc2n1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 7944870 NBQCNLVZNMQDFH-UHFFFAOYSA-N 410.455 2.336 0 40 HEAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1N)C(=O)NC(=O)NC1CCCCC1 8394062 LPNWDJUHEWNUKT-NSHDSACASA-N 406.487 2.437 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)Cc3cn4ccsc4n3)CC2)cc1 9115642 ZNYLYRLHSDPILC-UHFFFAOYSA-N 418.544 2.170 0 40 HEAB O=C(NC[C@H]1CCCO1)c1cn(C[C@H]2CCCO2)cc2c(=O)n(-c3ccccc3)nc1-2 9663310 QPXULZFZMCZQPX-QZTJIDSGSA-N 422.485 2.227 0 40 HEAB COCCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(C/C=C/c2ccccc2)c(=O)n1C 10047696 SCWAZFATAPBDNA-YCABEKBOSA-N 422.489 2.013 0 40 HEAB Cn1c(=O)c2c(nc3n2CCN3c2ccc(OCc3ccc(F)cc3)cc2)n(C)c1=O 11692412 DOLPWQSEHFKPLF-UHFFFAOYSA-N 421.432 2.304 0 40 HEAB CCn1c(=O)n(CC(=O)c2ccc(F)cc2)c2c(C(N)=O)nc(-c3ccc(C)o3)nc21 12236977 KVTIZYBEKKECHB-UHFFFAOYSA-N 423.404 2.302 0 40 HEAB O=C(Nc1cccc(F)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 12814458 CUEVMPJRPBYSSW-INIZCTEOSA-N 406.435 2.389 0 40 HEAB Cc1cccc(N2CCN(C(=O)CC3=Nc4ccccc4S(=O)(=O)N3)CC2)c1C 15678489 BNVRHZIPYWUMBB-UHFFFAOYSA-N 412.515 2.364 0 40 HEAB C[C@@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1ccc(F)cc1 17123389 VNKUIMCGPWTGMG-CYBMUJFWSA-N 405.426 2.341 0 40 HEAB CN1CCC(N(C[C@@H]2CCCO2)C(=O)c2cc(C(C)(C)C)n3ncnc3n2)CC1 19083850 AJMNEBLBQMNZAB-INIZCTEOSA-N 400.527 2.137 0 40 HEAB Cc1ccc(CS(=O)(=O)N2CCN(C)C(=O)[C@@H](Cc3ccccn3)C2)cc1C 19696853 BZKWQLWUQRBXFT-IBGZPJMESA-N 401.532 2.161 0 40 HEAB Cc1nc([C@H]2CCCN(CC(=O)N3CCC3)C2)nc2c1CC(=O)N2Cc1ccccc1 19743692 JUOZQIFWDKQUJO-IBGZPJMESA-N 419.529 2.286 0 40 HEAB CN1[C@@H](CCC(=O)NCc2ccccc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccccc1 22922973 XUVDTQIFEHWRIE-ZDXQCDESSA-N 420.557 2.156 0 40 HEAB biogenic,in-vitro CCOc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 23107360 FIHPGCONZDNRFL-IBGZPJMESA-N 415.465 2.353 0 40 HEAB C[C@H](NC(=O)[C@@H](C)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)c1ccccc1 23218158 YUICGCWJODBCPG-SVMVAKDDSA-N 423.513 2.237 0 40 HEAB COc1ccc(-c2nnc(SC[C@H](O)CN3C(=O)c4ccccc4C3=O)n2C)cc1 26194295 PLLLHMSFIWZJDF-CQSZACIVSA-N 424.482 2.240 0 40 HEAB COc1ccc2c(COC(=O)CCn3nnc4ccccc4c3=O)cc(=O)oc2c1 31640795 ZPKDWFLFWJSPHG-UHFFFAOYSA-N 407.382 2.040 0 40 HEAB Cc1ccc2c(c1)c(=O)n(C)c1nnc(CSc3nnnn3-c3ccccc3)n21 40114165 XYOWCWZLBPHJNE-UHFFFAOYSA-N 404.459 2.158 0 40 HEAB Cc1ccccc1OC[C@H](C)NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1 44852684 WYCNIJVQBWQKEN-KXBFYZLASA-N 404.488 2.106 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)OCC(=O)N2CCCCCC2)C(C)C)cc1 49576582 IBKLNXDSOAKAIV-LJQANCHMSA-N 410.536 2.244 0 40 HEAB Cn1ncc2c(=O)n(CC(=O)N[C@H]3CCCc4nc(-c5ccccc5)sc43)cnc21 58115307 MHORNLISDGHFCT-HNNXBMFYSA-N 420.498 2.447 0 40 HEAB CN(C)C(=O)[C@H]1CCCN(C(=O)c2occc2CS(=O)(=O)c2ccccc2)C1 58332369 ULPGGDXCDIDRBP-HNNXBMFYSA-N 404.488 2.194 0 40 HEAB COC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 67204834 QKHCVRKPIPEDKR-OAQYLSRUSA-N 424.476 2.429 0 40 HEAB O=C(c1ccc(=O)[nH]c1)N1CC[C@@]2(CCCN(Cc3cccc(F)c3F)C2=O)C1 72131811 ICXJBVWWRFXTEN-NRFANRHFSA-N 401.413 2.308 0 40 HEAB C[C@H](C(=O)N1C[C@H]2CCC[C@](O)(c3cccnc3)[C@@H]2C1)n1ncc2ccccc2c1=O 72342985 LWPRBQWKHIZCKX-SRGNTVPDSA-N 418.497 2.499 0 40 HEAB COc1ccccc1N1CCN(C(=O)CCc2nc3ccccc3n(C)c2=O)CC1 72404486 XMKBMYQXXLFFCM-UHFFFAOYSA-N 406.486 2.224 0 40 HEAB COc1ccc(S(=O)(=O)C2CN(S(=O)(=O)Cc3ccccc3Cl)C2)cc1 96378196 JTADLBUGMONTOG-UHFFFAOYSA-N 415.920 2.337 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1 101416424 SXYCKERZUGOHDE-SJORKVTESA-N 413.821 2.281 0 40 HEAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2CCCN21 104319803 WTRIPEXILBIFLU-CROMWVBPSA-N 403.438 2.126 0 40 HEAB Cc1ccc(Cl)cc1N(CCCC(=O)NC1CCN(C)CC1)S(C)(=O)=O 113939758 XZOHAOMJPLUUGE-UHFFFAOYSA-N 401.960 2.405 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1 223641351 VILIBDNWOLVHRT-UHFFFAOYSA-N 423.560 2.040 0 40 HEAB COc1cc(CN2CCN(C(=S)NCc3ccco3)CC2)cc(OC)c1OC 225224549 IGNOXWZMKUUZSQ-UHFFFAOYSA-N 405.520 2.498 0 40 HEAB Cn1ccnc1COc1ccc(CNC[C@]2(O)CCN(c3ccc(F)cn3)C2)cc1 257244733 IMOXAGOBCXUAEE-JOCHJYFZSA-N 411.481 2.264 0 40 HEAB CN(CC1(O)CCN(c2ccnc3ccncc23)CC1)C(=O)c1cccc(CN)c1 257277936 OACBUFJGIQSMLT-UHFFFAOYSA-N 405.502 2.192 0 40 HEAB CN1CCN(C(=O)c2ccn(C)n2)C[C@@H]1c1nnn2cc(-c3ccccc3)ccc12 306129892 IPTYMRLFOOFVAE-HXUWFJFHSA-N 401.474 2.259 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)c(C)c2)c1 408559976 NVSMNYOODYODHC-ZDUSSCGKSA-N 408.476 2.326 0 40 HEAB O=C(Nc1nc(-c2ccccn2)cs1)N[C@H]1CCN(c2ccc3nncn3n2)C1 575618797 OXPQAHIGVODZQU-LBPRGKRZSA-N 407.463 2.043 0 40 HEAB Cc1cc(Br)c2[nH]nc(NC(=O)c3cc(S(N)(=O)=O)oc3C)c2c1 1557738503 XVFFFYKRQACEHW-UHFFFAOYSA-N 413.253 2.435 0 40 HEAB O=C(c1cnccn1)N1CCCN(c2ccc3nnc(-c4cccc(F)c4)n3n2)CC1 1775972249 FFDZMAWFYNJWBR-UHFFFAOYSA-N 418.436 2.073 0 40 HEAB O=C(c1cnn(-c2ccccc2)n1)N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1 1775974600 XEBYWOLSAHNAOP-UHFFFAOYSA-N 416.416 2.327 0 40 HEAB Cc1nc2ccccc2n1CCCC(=O)N(C)C[C@]1(O)CCN(c2ncccn2)C1 2037883914 HKQWIXATGLVOAA-JOCHJYFZSA-N 408.506 2.015 0 40 HEAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)CCC4=O)c3)CC2=O)cc1 1461415 GGCCCDDLPMRGET-CQSZACIVSA-N 408.410 2.307 0 40 HEAB COc1ccc(-n2nnnc2S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1 3516144 HTYYZBQLUBGYRO-LBPRGKRZSA-N 413.459 2.197 0 40 HEAB CC(C)[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O)C(=O)OC(C)(C)C 4016591 IXQZHLJZTKESMF-PVAVHDDUSA-N 408.495 2.145 0 40 HEAB COC(=O)c1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccccc3C)c2=O)cc1 4479036 KFCGHZGDAXHFOH-UHFFFAOYSA-N 417.425 2.316 0 40 HEAB CN(C)S(=O)(=O)c1ccc2nnn(OCc3ccc(Br)cc3)c2c1 5456847 QGDAFDNDOYLBQM-UHFFFAOYSA-N 411.281 2.073 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NCC(=O)N[C@@H]2CCCc3ccccc32)c1 6547272 VDAQIGBXKFSFNB-QGZVFWFLSA-N 404.488 2.176 0 40 HEAB C[C@@H](Cc1ccc2c(c1)OC(C(=O)O)(C(=O)O)O2)NC[C@@H](O)c1cccc(Cl)c1 8602500 JEDJMKTVUPSHFW-XHDPSFHLSA-N 421.833 2.231 0 40 HEAB CCCCn1c(N)c(N(CCC(C)C)C(=O)COc2ccccc2)c(=O)[nH]c1=O 8772678 YWJRGAYXOGOSNF-UHFFFAOYSA-N 402.495 2.377 0 40 HEAB COCCNC(=O)Cc1csc(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1 8850402 VDRRPDWRBFKENW-UHFFFAOYSA-N 422.532 2.137 0 40 HEAB Cc1ccc(N2C[C@@H](CNS(=O)(=O)c3ccc4c(c3)OCCO4)CC2=O)cc1 9037006 KACMLPRQXJBDPW-OAHLLOKOSA-N 402.472 2.098 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@H](c2cccc([N+](=O)[O-])c2)n2nnnc2N1 10232047 AYQSKGOZVSJMOT-INIZCTEOSA-N 424.348 2.045 0 40 HEAB C[C@H]1Oc2ccccc2N(CCC(=O)NC2CCN(C(=O)c3ccco3)CC2)C1=O 11555921 QRYCBJAPDKPPBE-OAHLLOKOSA-N 411.458 2.205 0 40 HEAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1nc(SC)ncc1Cl 12869210 ZPPBSXWOMJJURY-UHFFFAOYSA-N 419.894 2.377 0 40 HEAB COc1ccccc1OCCNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 13005445 GFVLOKDQBNJEJR-OAHLLOKOSA-N 412.442 2.015 0 40 HEAB CN(C)S(=O)(=O)c1cccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1 14245894 HHRWFEOCLGXTFV-JXMROGBWSA-N 413.543 2.408 0 40 HEAB O=C(CSc1nnc2ccc(-c3cccnc3)nn12)NCc1ccc2c(c1)OCO2 15881736 QHUBKBNJYYAWTA-UHFFFAOYSA-N 420.454 2.324 0 40 HEAB COC(=O)Cn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cccc(F)c21 16917132 DLWSVAROSOXVOJ-DIGCTUSJSA-N 402.403 2.282 0 40 HEAB CN1CCC(NS(=O)(=O)c2ccc3c(c2)[C@@H](NC(=O)c2ccccc2)CC3)CC1 19749536 MCVXWUMDBJSRJA-NRFANRHFSA-N 413.543 2.476 0 40 HEAB COc1ccc(OC)c(CC(=O)N(C)Cc2cc(N(C)C)nc([C@H]3CCCN3)n2)c1 19760191 ANDYGCUIJQTERG-GOSISDBHSA-N 413.522 2.185 0 40 HEAB CC(C)OCC(=O)N1CC[C@H](c2cc(C(=O)N3CCOCC3)c3ccccc3n2)C1 19760926 ZYEXEHJWOXESPO-KRWDZBQOSA-N 411.502 2.448 0 40 HEAB CC(C)OCCCNC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1 19935439 LGMXLBDIENRZOV-UHFFFAOYSA-N 418.943 2.435 0 40 HEAB COc1ccc(CNC(=O)c2nc(COc3ccc4c(c3)NC(=O)CC4)no2)cc1 20739612 WWROBPBAMLAVLR-UHFFFAOYSA-N 408.414 2.472 0 40 HEAB COc1ccc(C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC 22226863 BNGOZJLUJXAGGX-UHFFFAOYSA-N 418.515 2.461 0 40 HEAB COc1cc(OC)cc(N2C(=O)[C@@H]3[C@@H](N=NN3c3cc(OC)cc(OC)c3)C2=O)c1 23125756 MNSZSQFUAPDRFK-MSOLQXFVSA-N 412.402 2.219 0 40 HEAB CCNC(=O)c1cccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c1 23653812 PSTDMMAYBCLEHI-UHFFFAOYSA-N 400.479 2.410 0 40 HEAB CNC(=O)NC(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 23805751 BEUSHAQNHREWJD-QGZVFWFLSA-N 421.423 2.419 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2Cl)c1C 24235470 QUIWRDHNHAVDMB-UHFFFAOYSA-N 412.851 2.175 0 40 HEAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)OCCO3)c1 24994912 AVEPVEDLYWZCKK-UHFFFAOYSA-N 416.499 2.491 0 40 HEAB COc1ccc(CN2CCN(C(=O)c3ccc4c(c3)C(=O)N(C)C4=O)CC2)cc1F 32410174 RGMLUPNWKAZWMD-UHFFFAOYSA-N 411.433 2.018 0 40 HEAB Cc1ccc(C2=NC3(CCN(S(=O)(=O)c4ccc(F)cc4)CC3)NC2=O)cc1 35432444 ZXTMWNDNFRIRFV-UHFFFAOYSA-N 401.463 2.234 0 40 HEAB O=C1NC2(CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)N=C1c1ccccc1 35432501 SFUXOTRKTGWJKO-UHFFFAOYSA-N 403.891 2.440 0 40 HEAB Cc1nccn1-c1cc(N2CCN(C(=O)c3ccc(Br)o3)CC2)ncn1 35598164 DZKNLOYLUUFDME-UHFFFAOYSA-N 417.267 2.289 0 40 HEAB COc1ccc(C)cc1NC(=O)[C@@H](C)OC(=O)C1CCN(C(=O)NC2CC2)CC1 40106438 RKWWGFCTAQPLEI-CQSZACIVSA-N 403.479 2.458 0 40 HEAB COc1cccc(CCCNC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c1 44906947 QTDWEJPSMFVFHT-FQEVSTJZSA-N 418.515 2.361 0 40 HEAB CN1CCC[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)C1 48275140 RWOIPWIMOSOKBV-KRWDZBQOSA-N 407.580 2.159 0 40 HEAB CSc1ccccc1CN1CCC(CNC(=O)C(=O)NCC(F)(F)F)CC1 49523478 HJKWTRAPYZLDBX-UHFFFAOYSA-N 403.470 2.415 0 40 HEAB O=C1c2ccccc2C(=O)N1C[C@@H](O)CSc1nnc(NCC(F)(F)F)s1 58182981 CAMMVGIEOYBMAP-MRVPVSSYSA-N 418.422 2.262 0 40 HEAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2c1[C@H](c1ccc(S(C)(=O)=O)cc1)CC(O)=N2 71282634 OYBHZQWZSSOMRJ-HIFRSBDPSA-N 423.516 2.078 0 40 HEAB CCN1CC[C@@]2(CN(CCOC)CC23CCN(C(=O)c2ccoc2C)CC3)C1=O 96262789 AYRFBYNDUZETSB-JOCHJYFZSA-N 403.523 2.011 0 40 HEAB CCOC(=O)c1nc(NC(=O)[C@H]2CC(=O)N(C)C2)sc1-c1ccc(OC)cc1 96343504 VDFFYHMCYTVEPO-LBPRGKRZSA-N 403.460 2.412 0 40 HEAB COc1ccc(N2C(=O)C[C@@H](Nc3ccc4c(c3)CCN4C(C)=O)C2=O)cc1OC 103022391 BSUGHZSQBCPERM-QGZVFWFLSA-N 409.442 2.357 0 40 HEAB Cn1cc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)c(=O)n(C)c1=O 223312129 BDUOHHOAZBEIQX-UHFFFAOYSA-N 403.485 2.036 0 40 HEAB CC(=O)N1CCc2cc(S(=O)(=O)NCc3nc(-c4ccccc4C)no3)ccc21 223618166 RIJVXUZHNPQNPS-UHFFFAOYSA-N 412.471 2.433 0 40 HEAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccccc1F)S(C)(=O)=O 225009963 PDMIYHLTMZOHJP-HNNXBMFYSA-N 421.494 2.456 0 40 HEAB COc1ccc([C@@H](CC(=O)Nc2cccc(NC(C)=O)c2)NS(C)(=O)=O)cc1 225957477 ZLJATZMKGDCUDO-GOSISDBHSA-N 405.476 2.273 0 40 HEAB Cc1cc(N2CC[C@@](O)(CN(C)C(=O)CC(C)(C)CC(=O)O)C2)c2cnccc2n1 257256146 KKGMVQIJTFVPSS-JOCHJYFZSA-N 414.506 2.229 0 40 HEAB NC(=O)C1CCN(C(=O)CN2CCC(c3cccc(Nc4ccccn4)n3)CC2)CC1 257258643 KUXFRZKMDIJBSV-UHFFFAOYSA-N 422.533 2.124 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@H](C)NS(=O)(=O)c2cc(C)ccc2OC)c1 408558711 KCFXWNVMCZCZEN-ZDUSSCGKSA-N 408.476 2.326 0 40 HEAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(N)=O)c1cc(Cl)cc(Cl)c1 409028863 RUKXEJBOFPLNES-UHFFFAOYSA-N 416.286 2.497 0 40 HEAB C[C@@H](C(=O)Nc1ncccn1)N1CCC(C(=O)c2ccc3c(c2)NC(=O)[C@@H](C)O3)CC1 533370786 IFARCGACKQVIJL-UONOGXRCSA-N 423.473 2.118 0 40 HEAB Cc1ccc2nc(CN[C@H](C)c3cccc(S(=O)(=O)N(C)C)c3)cc(=O)n2c1 540400130 CCRJOYHKXLTMHF-OAHLLOKOSA-N 400.504 2.104 0 40 HEAB C[C@@H]1c2nc(CC(=O)NCc3cccnc3)cn2CCN1C(=O)c1cccc(O)c1 585098612 VOXWLJREJXRLHT-OAHLLOKOSA-N 405.458 2.060 0 40 HEAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)N3CCCC3)[C@@H]21 604419459 XDPZNFGZOIMCNS-OAQYLSRUSA-N 421.453 2.441 0 40 HEAB Cc1nnc2ccc(N3C[C@H]4CN(C(=O)CSCc5ccccc5)C[C@@H]4C3)nn12 1888903847 ZLEXDWUYSBNMEL-ROUUACIJSA-N 408.531 2.261 0 40 HEAB CCOC(=O)[C@@H]1CCCN(c2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)C1 2111267 JUUACEVWVOUHSJ-OAHLLOKOSA-N 413.474 2.263 0 40 HEAB biogenic CCn1c(=O)c(C(=O)CN2c3ccccc3C[C@@H]2C)c(N)n(Cc2ccccc2)c1=O 2616667 FQUMTJXVALPXPF-INIZCTEOSA-N 418.497 2.294 0 40 HEAB O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)NCCc1ccc(F)cc1 3435157 FEMPCAKZKULESJ-UHFFFAOYSA-N 415.389 2.338 0 40 HEAB COc1ccc(OC)c(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c1 3600637 AQDUTKGYPJUADM-QFIPXVFZSA-N 409.442 2.426 0 40 HEAB COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC(C)(C)[C@H]1C(=O)NC[C@@H]1CCCO1 4074109 ZEMOGYCHCQGORA-YARKZXGKSA-N 406.504 2.347 0 40 HEAB biogenic COc1ccc(Cl)cc1C(=O)OCC(=O)N(CC(C)C)[C@H]1CCS(=O)(=O)C1 4580969 RBWVYILNQFMDNB-AWEZNQCLSA-N 417.911 2.177 0 40 HEAB CS(=O)(=O)N(Cc1ccccc1)Cc1nc(-c2ccc3c(c2)OCCO3)no1 6670031 MFRCKKKICRYILF-UHFFFAOYSA-N 401.444 2.470 0 40 HEAB COc1ccc(C(=O)NCCCN2CCCC2)cc1S(=O)(=O)NC1CCCC1 8274979 ZWHDFQZUCOMIDI-UHFFFAOYSA-N 409.552 2.132 0 40 HEAB CCc1nnc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2C)s1 9289978 SMJBISPNCPLFRP-UHFFFAOYSA-N 404.477 2.356 0 40 HEAB O=C(OCc1cccnc1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10510925 RWGICHLSKIEWCB-UHFFFAOYSA-N 406.368 2.498 0 40 HEAB COCCNC(=O)C[C@@H]1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21 11613398 DVIKPMHTLQDKFQ-CYBMUJFWSA-N 419.894 2.035 0 40 HEAB O=C(c1ccccc1F)N1CCC2(CC1)NC(=O)N(CCOc1ccccc1)C2=O 11694105 MQKFUOCLAGACIE-UHFFFAOYSA-N 411.433 2.431 0 40 HEAB Cc1ccc2nc(COc3ccc(C(=O)N(C)[C@H]4CCS(=O)(=O)C4)cc3)cn2c1 11701966 LRYHFBRVYTVQAO-SFHVURJKSA-N 413.499 2.481 0 40 HEAB CCc1cc(C(=O)N2CCC(O)(Cn3cnc4cc(Cl)ccc4c3=O)CC2)on1 12187152 YOXHFIAUTPYJGP-UHFFFAOYSA-N 416.865 2.268 0 40 HEAB O=C(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 12390880 DGWOSMTXCNPIEJ-MDZDMXLPSA-N 414.512 2.238 0 40 HEAB COCCNC(=O)Cc1ccc(NS(=O)(=O)c2cc(Cl)ccc2OC)cc1 13850808 MGDMPBUTGFASIQ-UHFFFAOYSA-N 412.895 2.455 0 40 HEAB C[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)CCN1S(=O)(=O)c1cccc(F)c1 14101777 SCGMGNYADVMCIU-CYBMUJFWSA-N 416.471 2.049 0 40 HEAB CC[C@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)Nc2ccc(C(=O)NC)cc2)C1=O 14171934 ZERKPVHJXYMKDX-JOCHJYFZSA-N 408.458 2.150 0 40 HEAB O=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)Nc1cc(Cl)ccc1O 15869158 RTHSXCXBNQMFOM-UHFFFAOYSA-N 405.823 2.450 0 40 HEAB CC[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1cc(C)on1 16117213 LUQOVNGYGYJGKK-INIZCTEOSA-N 421.475 2.342 0 40 HEAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1n[nH]c(=O)n1Cc1ccccc1 16684917 ZNQYZADYQYCRNP-CQSZACIVSA-N 423.498 2.476 0 40 HEAB O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2cnoc2-c2cccnc2)CC1 19347633 NYNUCLYQWWCJIE-UHFFFAOYSA-N 416.434 2.022 0 40 HEAB CCS(=O)(=O)N1CC[C@H](c2nc(C)c3c(n2)N(Cc2ccccc2)C(=O)CC3)C1 19738912 WCCGBKDBDJMTSX-KRWDZBQOSA-N 414.531 2.403 0 40 HEAB S=C1NCN(Cc2ccccc2)CN1N1CN(Cc2ccccc2)CNC1=S 19899450 SLZQVNZWJJOMKJ-UHFFFAOYSA-N 412.588 2.116 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 20768545 DYJAVRVKYKVSLS-UHFFFAOYSA-N 424.544 2.267 0 40 HEAB Cc1ccc(C2=NC3(CCN(CC(=O)NCc4ccc(F)cc4)CC3)NC2=O)cc1C 21089546 FLMNJVMGSAPQMF-UHFFFAOYSA-N 422.504 2.470 0 40 HEAB biogenic CCc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(OC)cc1)N1CCN(C)CC1 22778567 MDJZPSCFKGTYQN-QFIPXVFZSA-N 424.545 2.301 0 40 HEAB CC(=O)Nc1nc(COC(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)cs1 23675432 FLLQHGVIPPDPFT-NSPYISDASA-N 422.507 2.282 0 40 HEAB O=C(CCCn1c(=O)oc2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23762706 YIWFXKNFHORCPL-UHFFFAOYSA-N 423.469 2.448 0 40 HEAB CC(C)N(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)c1 24020997 XQDAAUABYBMMNE-UHFFFAOYSA-N 415.471 2.194 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)Nc2cnc3c(c2)c(C)nn3C)cc1C 30804833 CQUSXYWYCZGGKA-UHFFFAOYSA-N 401.492 2.201 0 40 HEAB CC(C)(C)C(=O)Nc1cccc(NC(=O)CNC2=NS(=O)(=O)c3ccccc32)c1 32906972 XCCJVBJFFKOLJB-UHFFFAOYSA-N 414.487 2.348 0 40 HEAB CCc1nnc(NC(=O)CSC2=NC(C)=C(C(N)=O)[C@H](c3ccccc3)N2)s1 33648061 QMBGEGSJLIVVMO-HNNXBMFYSA-N 416.532 2.232 0 40 HEAB CCOC(=O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1OCC 33659970 RWKIQPVZFUATJA-GOSISDBHSA-N 406.435 2.218 0 40 HEAB CN1CCN2c3ccccc3C[C@@]3(C(=O)N(Cc4ccccc4)C(=O)N=C3O)[C@@H]2C1 35828121 NEMLDXOKRDIZGR-WMZHIEFXSA-N 404.470 2.468 0 40 HEAB CN(C(=O)[C@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl)[C@@H]1CCS(=O)(=O)C1 40074024 PNFAWBSNTNRCIO-IUODEOHRSA-N 419.330 2.244 0 40 HEAB COCc1nn2c(ncc3c(=O)n(-n4c(C)nnc4C)ccc32)c1-c1ccccc1 40396442 FLBTYQKNHDNWQD-UHFFFAOYSA-N 401.430 2.377 0 40 HEAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@H](C(=O)NCc1ccccc1)CC(=O)N2 40400067 HDFVLZJPABLNPT-CQSZACIVSA-N 419.441 2.264 0 40 HEAB O=C(NCc1cccnc1-n1cccn1)Nc1cccc(Cn2cccnc2=O)c1 47733811 JMXWKAUAYIOHKV-UHFFFAOYSA-N 401.430 2.194 0 40 HEAB O=S(=O)(c1ccc(Br)cc1)N1CC(c2nc(-c3cnccn3)no2)C1 49484833 IDIGYCFWHOXNMP-UHFFFAOYSA-N 422.264 2.077 0 40 HEAB CCOC(=O)C1CCN(C(=O)Cn2c(-c3ccc(F)cc3)nc(C)cc2=O)CC1 57522285 AXRKBXADJVMFLD-UHFFFAOYSA-N 401.438 2.160 0 40 HEAB COc1ccc(C(=O)OCC(=O)Nc2cccc(NC(C)=O)c2)c(OC)c1OC 89265578 NEYNSIOZYYZBRC-UHFFFAOYSA-N 402.403 2.466 0 40 HEAB CCOc1ccc(C(=O)NCC(=O)N[C@@H](C(=O)Nc2cn[nH]c2)c2ccccc2)cc1 89991079 OIURWRJWQYUZIM-HXUWFJFHSA-N 421.457 2.034 0 40 HEAB Cc1ccccc1[C@@H]1C(=O)NCCN1C(=O)Cn1c(S)nnc1-c1cccs1 95940359 CGTVEPRLNRQBOX-MRXNPFEDSA-N 413.528 2.303 0 40 HEAB CC(=O)N1CC[C@@H](c2nnc3ccc(C(=O)N4CCN(c5ccccc5)CC4)cn23)C1 96156320 VXRKXNAMBFNQHG-GOSISDBHSA-N 418.501 2.028 0 40 HEAB CCN1CC[C@@]2(CN(CC(C)C)CC23CCN(C(=O)c2cc(C)on2)CC3)C1=O 96262761 XMSNRIIPDBERCN-JOCHJYFZSA-N 402.539 2.416 0 40 HEAB COc1ccc(C(=O)N2CC[C@@H]3NS(=O)(=O)c4ccccc4O[C@H]3CC2)cc1 96263841 KVTXLKIFWNOGMU-IRXDYDNUSA-N 402.472 2.039 0 40 HEAB Cn1cc(-c2cc(C(=O)N3[C@H]4CC[C@H]3CC(O)(c3ccc5c(c3)OCO5)C4)no2)cn1 100773877 YQYPIVYFEWATLR-HOTGVXAUSA-N 422.441 2.459 0 40 HEAB COCCN1Cc2c(C(=O)NC3CCCCC3)ncn2-c2ccccc2S1(=O)=O 105542048 DPOQFMPWHWVSHX-UHFFFAOYSA-N 418.519 2.086 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1CC(=O)N[C@H](C)c1ccco1 105679332 USNDETRPNLOYKU-IVZQSRNASA-N 421.501 2.432 0 40 HEAB COc1ccc(OCCNS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)cc1 224377749 WHTSYAMPYRVQCU-UHFFFAOYSA-N 420.487 2.188 0 40 HEAB CCn1ccc(C(=O)N2CCN(C)[C@H](C(=O)NCCCc3ccc(Cl)cc3)C2)n1 257242803 IEEQCUGFAHYACL-IBGZPJMESA-N 417.941 2.062 0 40 HEAB Cc1cc(C(=O)NC[C@]2(c3ccccc3)CC[C@@H](O)[C@H](N3CCOCC3)CC2)no1 257328688 XGSFGFXIKNHABF-MQSCRBSSSA-N 413.518 2.287 0 40 HEAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1 409213128 OQPIPKNJHSQYRC-NVNXTCNLSA-N 407.444 2.474 0 40 HEAB CCCCNC(=O)CN1C(=O)S/C(=C\c2ccccc2OCC(=O)OC)C1=O 409216573 MILJPTBRJGLVAI-GDNBJRDFSA-N 406.460 2.191 0 40 HEAB Cc1c(NC(=O)c2ccccc2N(C)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C 409347366 PNWYUHNRLCTGLH-UHFFFAOYSA-N 414.487 2.133 0 40 HEAB O=C1N(c2ccc(F)cc2)C(O)=N[C@]1(NS(=O)(=O)c1ccccc1)C(F)(F)F 2492479 JJFYLPNAILKACD-OAHLLOKOSA-N 417.340 2.323 0 40 HEAB COCCNC(=O)NC(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12 2639839 JFITVKFSYPXLDR-UHFFFAOYSA-N 404.423 2.348 0 40 HEAB COc1ccc(C(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)cc1OC 3307399 AJBONNPEUZPBOP-ZHACJKMWSA-N 419.455 2.020 0 40 HEAB COCCCn1c(C)c(C)n2c3c(=O)n(Cc4ccc(C)cc4)c(=O)n(C)c3nc12 4912396 AVXMLWKDVHYAGB-UHFFFAOYSA-N 409.490 2.159 0 40 HEAB CCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(OC)c4)c3n2)cc1 4940459 QDFULUHSNXLOEQ-UHFFFAOYSA-N 405.414 2.282 0 40 HEAB C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)N[C@H](C)c1ccccc1 5270711 GIZURLKMNRNZAP-VYDXJSESSA-N 423.469 2.150 0 40 HEAB C[C@@H]1CCc2c(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)csc2C1 6566710 LPMPPUNDOJNONW-LLVKDONJSA-N 408.501 2.316 0 40 HEAB CCOC(=O)CN(C(=O)COC(=O)c1ccc2c(c1)OCO2)c1ccc(F)cc1 7778517 ZVTLHKYUHOYERY-UHFFFAOYSA-N 403.362 2.308 0 40 HEAB O=C(Nc1nccs1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 9303052 BXIFMSGDYZJOII-SNVBAGLBSA-N 409.518 2.187 0 40 HEAB Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)C(=O)NCCN(C)C 9530941 NKXFJTMMWIPOLX-UHFFFAOYSA-N 412.321 2.471 0 40 HEAB NC(=O)c1ccc(N2CCCCC2)c(NC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)c1 12539233 NUPUWWATVIOOQI-INIZCTEOSA-N 410.474 2.356 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3nnc(-c4ccco4)o3)CC2)c1 13038556 KFKSFEVPFQBHFW-UHFFFAOYSA-N 402.476 2.453 0 40 HEAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H](C)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 16024867 NTYZDXDWZHLFJP-WDEBQMKVSA-N 403.482 2.286 0 40 HEAB Cc1csc2c([C@@H]3CCCN(C(=O)CN4C(=O)NC(C)(C)C4=O)C3)nc(C)n12 19240422 XINWTCXTUXFIQD-CYBMUJFWSA-N 403.508 2.049 0 40 HEAB COc1ccc(CC(=O)N2CCN(Cc3cc(-c4cccnc4)nn3C)CC2)cc1 19289020 HFGBHVSCCNYNBP-UHFFFAOYSA-N 405.502 2.378 0 40 HEAB CCCC[C@H](c1nnnn1CCOC)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19502145 MJVLJITYDQGXLX-GOSISDBHSA-N 416.526 2.097 0 40 HEAB CC(C)c1csc(NC(=O)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n1 19716975 HMMWJSYQOKCTSL-UHFFFAOYSA-N 408.549 2.455 0 40 HEAB CC[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)N1CCN(C)CC1 19720140 XVXLXOGNFXXFSV-LJQANCHMSA-N 408.502 2.221 0 40 HEAB C[C@H](Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)C(=O)N1CCNC1=O 21702501 DWBIEQDLTBRYTA-SFHVURJKSA-N 407.518 2.361 0 40 HEAB COc1ccc([C@@H](CNS(=O)(=O)c2ccc(F)cc2C)N2CCN(C)CC2)cc1 22579364 UPGVPXZNYMESBT-HXUWFJFHSA-N 421.538 2.410 0 40 HEAB CSc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(C)CC2)c1 22926974 WUZFLECBPDGKIK-CMKODMSKSA-N 417.623 2.488 0 40 HEAB biogenic,in-vitro CCOC(=O)N1CCC(NC(=O)COC(=O)Cn2c(C)cc3ccccc32)CC1 25191782 GWKFCTXTBJLVNN-UHFFFAOYSA-N 401.463 2.230 0 40 HEAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccsc3c(=O)n2CC)CC1 27818844 LZUXDCHQKWWEBW-UHFFFAOYSA-N 409.533 2.372 0 40 HEAB Cc1nn(-c2ccc3nnc(C)n3n2)c2c1[C@H](c1ccc(C(=O)O)cc1)CC(=O)N2 33271422 RCNDNBOGWHXPIT-AWEZNQCLSA-N 403.402 2.099 0 40 HEAB CC(C)N(CCNC(=O)[C@@]1(Cc2cc([C@@H]3CCOC3)no2)CCCNC1)C(C)C 57773571 GSCMWSQYJKYPDY-XMSQKQJNSA-N 406.571 2.326 0 40 HEAB CSc1nccn1-c1ccc(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)cc1 58343419 XDSMUVXZRVTYPF-UHFFFAOYSA-N 408.487 2.178 0 40 HEAB Cc1nc(-c2ccc(NC(=O)NC[C@H]([C@H]3CCOC3)N3CCCC3)cc2)cc(=O)[nH]1 65534762 YAGQAABZQKNMBK-FXAWDEMLSA-N 411.506 2.368 0 40 HEAB O=C(NCC1CCN(C(=O)c2cccnc2)CC1)C(=O)Nc1ccc(F)c(Cl)c1 70894381 OVYXPBQMWOVKTP-UHFFFAOYSA-N 418.856 2.481 0 40 HEAB O=C(C[C@H]1CCCCCN1C(=O)Cn1c(=O)[nH]c2ccccc2c1=O)c1ccco1 84585561 WERLWMASETWXAT-OAHLLOKOSA-N 409.442 2.327 0 40 HEAB C[C@H](O)CN1CCC(CN(C)S(=O)(=O)c2sccc2Br)CC1 95433019 XSDYVZGFCWOPIF-NSHDSACASA-N 411.387 2.224 0 40 HEAB COc1cnc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CC3(Cl)Cl)cc2)nc1 95440787 HLGHSMDBGLZLIE-GFCCVEGCSA-N 417.274 2.418 0 40 HEAB COc1ccc(NC(=O)c2ccc3nnc([C@H]4CCN(C(=O)N(C)C)C4)n3c2)cc1 96156271 JZHAFCOEHYPEAR-AWEZNQCLSA-N 408.462 2.461 0 40 HEAB Cc1ccc(NC(=O)N2CCc3nc(N4CCOCC4)nc(N(C)C)c3CC2)cc1 96254919 RPXNDINSTUKFQH-UHFFFAOYSA-N 410.522 2.320 0 40 HEAB Cn1c(=O)sc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc21 96321911 IZAMOVPSPVJRIA-UHFFFAOYSA-N 407.492 2.250 0 40 HEAB CCOC(=O)C1(c2ccc(NC(=O)C3CCN(S(=O)(=O)CC)CC3)cc2)CC1 222612324 OHSCUFHTEJUPHD-UHFFFAOYSA-N 408.520 2.282 0 40 HEAB CCSc1nnc(NC(=O)CN(c2ccccc2OC)S(C)(=O)=O)s1 223079507 WELRZTPMDCNRQD-UHFFFAOYSA-N 402.523 2.063 0 40 HEAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(C(=O)N(C)C)cc1 223108892 LUDWEGDUXFGCRG-AWEZNQCLSA-N 419.503 2.190 0 40 HEAB Cc1cc(C)cc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 224092890 YEGFTNQPDLEGJJ-FQEVSTJZSA-N 418.515 2.334 0 40 HEAB CN(C)c1nc(N2CCOCC2)ncc1NS(=O)(=O)c1ccc2ccccc2c1 224346958 NXOHFRVSSANDLX-UHFFFAOYSA-N 413.503 2.333 0 40 HEAB O=C1N(CC2CC2)CCO[C@]12CN(Cc1ccc3c(c1)OCO3)C[C@H]2c1cccnc1 306130079 IVVUCJFNOPQVCL-RDPSFJRHSA-N 421.497 2.417 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1C 408556471 CWJIFDTXZFMRKG-CYBMUJFWSA-N 406.460 2.080 0 40 HEAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(C)c3)C2)cc1 408650130 AQDYBDBGPCQKRF-INIZCTEOSA-N 409.442 2.488 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)N2CCc3c(Br)ccc(F)c3C2)co1 542694965 KGTWKCNXRQPLNQ-UHFFFAOYSA-N 417.256 2.288 0 40 HEAB COCC(=O)N1CCN(C2CCCCC2)C[C@](O)(COc2cccc(F)c2F)C1 585287585 PCYGHAOWODELOC-OAQYLSRUSA-N 412.477 2.198 0 40 HEAB Cc1nn(C)c2ncc(NC(=O)C3(S(=O)(=O)c4ccccc4)CCOCC3)cc12 673459397 LLJDLOGQFJXVHO-UHFFFAOYSA-N 414.487 2.238 0 40 HEAB CS(=O)(=O)N1CCC[C@@H](c2nnc3sc(-c4cc5ccccc5[nH]4)nn23)C1 1501040410 PWYMHKZXJSSMNS-GFCCVEGCSA-N 402.505 2.473 0 40 HEAB Cc1ccc(S(=O)(=O)N2CC[C@H](COc3ccc4nnc(C5CC5)n4n3)C2)cc1 1888922186 XXAWIHMQBHCQGB-HNNXBMFYSA-N 413.503 2.400 0 40 HEAB CSc1cccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)c1 7737395 VPSITHHITBQVLQ-UHFFFAOYSA-N 408.501 2.177 0 40 HEAB O=C(NCc1ccccc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C2(O)CCCCC2)nn1 8298179 GROLWNPWEWOPBT-HBMCJLEFSA-N 423.561 2.457 0 40 HEAB biogenic,in-vitro Nc1nc(COC(=O)C2=NN(c3ccccc3)C(=O)CC2)nc(Nc2ccccc2)n1 8393984 WQUUAPCRDDTVGD-UHFFFAOYSA-N 417.429 2.424 0 40 HEAB COc1cc(OC)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)n1 9849240 XIYUKKLXXHBZBB-UHFFFAOYSA-N 404.404 2.140 0 40 HEAB COc1ccccc1/C=c1\sc2n(c1=O)[C@@H]1c3ccccc3O[C@](C)(N=2)[C@H]1C(C)=O 9971340 SXRYTOOFMQJHOE-NMEVEVCYSA-N 420.490 2.284 0 40 HEAB C[C@@H](NC(=O)CN1CC[C@@]2(CCC1=O)CNC(=O)c1ccccc1O2)c1ccco1 12086633 UMTOIGOLTAPRBJ-QRQCRPRQSA-N 411.458 2.031 0 40 HEAB CCCn1cc(C(=O)N2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)c(C)n1 12089419 YSQHGLWCFDZBHS-IBGZPJMESA-N 417.535 2.184 0 40 HEAB C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@H](c1ccccc1)c1nccn1C 12740977 HBEMKLJCHAXGGX-KBXCAEBGSA-N 416.478 2.132 0 40 HEAB Cc1nn(-c2ccc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nn2)c(C)c1C 13009016 PSXPXVBLTYMKNY-UHFFFAOYSA-N 420.473 2.279 0 40 HEAB CCOc1ccc(NC(=O)c2cnc3c(c2)c(C)nn3C)cc1S(=O)(=O)N(C)C 14249255 XJMYZUZNRCZASU-UHFFFAOYSA-N 417.491 2.178 0 40 HEAB CC[C@@H](C)S(=O)(=O)N1C[C@@H](c2cccc(NC(C)=O)c2)[C@@]2(CCCC(=O)N2)C1 19500033 LWIICCYZWRVRHC-HEFCMCLBSA-N 407.536 2.211 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C[C@H](O)c3cc(C)sc3C)CC2)cc1 19567881 OIQNRXPEWBOVFV-IBGZPJMESA-N 410.561 2.413 0 40 HEAB COc1ccccc1C(=O)N1CC[C@@H](c2nc(-c3cccnc3OC)cc(=O)[nH]2)C1 19568609 WUXGCSMQWNZAOQ-CQSZACIVSA-N 406.442 2.479 0 40 HEAB Cn1nccc1CN1CC[C@H](c2c(C(=O)N3CCOCC3)sc3ncccc23)C1 19702746 BLEHVOKLPKSDCB-HNNXBMFYSA-N 411.531 2.492 0 40 HEAB COc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 20002331 YDPSWLWAKSBTIQ-UHFFFAOYSA-N 424.544 2.348 0 40 HEAB COc1ccc(NC(=O)c2cc(OC)c(OC)cc2N(C)S(C)(=O)=O)cc1OC 22251322 XZAOZXPGTCUGAP-UHFFFAOYSA-N 424.475 2.369 0 40 HEAB C[C@@H](C(=O)Nc1cccc(Br)c1)N1CCN(CC(=O)N2CCCC2)CC1 22934922 PDVSSXORRCZEDN-HNNXBMFYSA-N 423.355 2.016 0 40 HEAB O=C(Nc1ccc(F)cc1)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1 23135222 WUCPCNJZCUHNBN-UHFFFAOYSA-N 417.395 2.429 0 40 HEAB CNC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)s2)c1 24039913 JCSAWTLJTJMZDX-UHFFFAOYSA-N 401.897 2.020 0 40 HEAB C[C@@H](C(=O)Nc1ccc(Br)cc1)N1CCC(C(=O)N2CCOCC2)CC1 24991568 MOOZRYAWAOONRG-AWEZNQCLSA-N 424.339 2.347 0 40 HEAB COc1ccc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c(O)c1 30926853 QCSNLRFRZZYFME-NTEUORMPSA-N 402.472 2.159 0 40 HEAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(C(=O)CC2CCCC2)CC1 31195778 JSSTUIITKRGUBW-QFIPXVFZSA-N 424.545 2.466 0 40 HEAB O=C(CSc1nnc([C@@H]2CCS(=O)(=O)C2)o1)NCc1ccccc1Cl 32777703 DHTUAOODXRKGFG-LLVKDONJSA-N 401.897 2.034 0 40 HEAB CC(=O)N[C@H]1[C@@H](Oc2ccc(Cl)cc2Cl)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O 33766909 HMPPVFBSLHSKFR-SUJAAXHWSA-N 406.262 2.114 0 40 HEAB Cc1cc(C)n(CCc2nnc(NC(=O)c3ccc4c(c3)N(C)C(=O)CO4)s2)n1 36752745 TXVZLXABAFXHQE-UHFFFAOYSA-N 412.475 2.202 0 40 HEAB COc1ccc(OCC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)cc1 38757197 TZQOTHWXERXNGD-UHFFFAOYSA-N 408.476 2.408 0 40 HEAB CCCCN1C(=O)C[C@H](C(=O)NCCCN2CCOCC2)[C@H]1c1ccc(OC)cc1 40025427 QCCWIXXONAUBMJ-RBBKRZOGSA-N 417.550 2.223 0 40 HEAB Cn1cc(S(=O)(=O)N[C@@H](CN2CCCC2=O)c2cccc(C(F)(F)F)c2)cn1 40105683 WXKUVHAOMNSHNB-HNNXBMFYSA-N 416.425 2.081 0 40 HEAB O=C(Cn1nc(-c2ccccc2)ccc1=O)N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1 40266607 JRCBXXRRHZLODA-IBGZPJMESA-N 421.478 2.254 0 40 HEAB CC(C)C[C@@H](NC(=O)N1CCN(c2ncnc3sccc23)CC1)C(=O)N(C)C 47112757 BTKJSOVYHJOUNI-OAHLLOKOSA-N 404.540 2.026 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)[C@@H]1CS(=O)(=O)C[C@H]1NCc1ccccc1C 55387515 PXRQUWOZKKKKCA-YLJYHZDGSA-N 423.556 2.041 0 40 HEAB O=C(Nc1ccc(-c2noc(O)n2)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 58174230 IZGBBYKTQSHYDG-CYBMUJFWSA-N 422.397 2.205 0 40 HEAB COc1ccc(NC(=O)[C@@H]2CCc3cn[nH]c3C2)cc1S(=O)(=O)N1CCCCC1 72302658 MJDTTWOPZSVPJG-CQSZACIVSA-N 418.519 2.337 0 40 HEAB CCS[C@H]1CC[C@@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)C1 72303490 MTALCMYHRWQTNR-KGLIPLIRSA-N 416.540 2.251 0 40 HEAB Cc1nn(C)c(C)c1CCC(=O)N1[C@H]2CC[C@@H]1c1cnc(N3CCC[C@H](O)C3)nc1C2 72327890 OYWCSWXGZLBVLV-XGHQBKJUSA-N 424.549 2.009 0 40 HEAB COC(=O)[C@@]1(NC(=O)CCn2c(S)nnc2-c2cccc(C)c2)CCSC1 95444098 IBIHOILCUOWUHT-GOSISDBHSA-N 406.533 2.097 0 40 HEAB COCc1nc(-c2ccc(NC(=O)Cn3cnc4ccc(F)cc4c3=O)cc2)n[nH]1 95479808 BBVWVQFEDHWJCK-UHFFFAOYSA-N 408.393 2.106 0 40 HEAB Cc1cc(C)cc(N2C[C@]34C=C[C@@H](O3)[C@H](C(=O)OCC(=O)NC3CCCC3)[C@@H]4C2=O)c1 100435244 ANIZHWPUKJCVAU-QUFILJBYSA-N 424.497 2.192 0 40 HEAB COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4CCCC[C@@H]4C)nc(=O)c32)cc1 139089658 KCEQKQMJBKZOIP-SWLSCSKDSA-N 411.462 2.222 0 40 HEAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc3c(c2)OCO3)cc1 225059159 FYEFLBZMYBRVMJ-UHFFFAOYSA-N 408.501 2.074 0 40 HEAB COCCN1C(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccc3c(c2)OCO3)Oc2ccccc21 225479069 NEADMZAHBSYQTE-RDJZCZTQSA-N 410.426 2.070 0 40 HEAB biogenic,in-vitro Cc1nc(-c2ccc(S(=O)(=O)NC[C@H](O)c3ccc4c(c3)OCCO4)cc2)co1 245039095 OEZSNXFUKWZXQG-SFHVURJKSA-N 416.455 2.433 0 40 HEAB Cc1ccccc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408672042 YTCBEVIOGLOOGM-OFDAHSHWSA-N 410.470 2.308 0 40 HEAB NC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)CC1 409407357 FLCKZLPAAHTLRE-UHFFFAOYSA-N 421.906 2.478 0 40 HEAB COCCOc1ccc(CNc2nc3ccccc3nc2N2CCN(C)CC2)cn1 535721527 KBIIENRBHSYQFY-UHFFFAOYSA-N 408.506 2.414 0 40 HEAB O=c1c2ccccc2ncn1[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1 575616388 JEAGZSQMDCLMPZ-MRXNPFEDSA-N 411.483 2.357 0 40 HEAB O=C(C[C@H]1C[C@H]2O[C@H](CNC3CCCCC3)[C@@H](O)[C@H]2O1)NCc1ccc(F)cc1 604381236 GEXZMQQLTGCOPF-GIGYVVOSSA-N 406.498 2.040 0 40 HEAB biogenic,in-vitro COc1cccc([C@H]2CC(O)C[C@H](c3cccc(OC)c3)C23C(=O)NC(=O)NC3=O)c1 1088731 RUDVMWLZLIKDKD-RTBURBONSA-N 424.453 2.078 0 40 HEAB COc1cc(C(=O)OCc2nc3ccccc3[n+]([O-])c2C(C)=O)cc(OC)c1OC 2344381 BPARUCFACMZFGZ-UHFFFAOYSA-N 412.398 2.454 0 40 HEAB COc1ccc(N2C(=O)C[C@H](N3CCN(c4ccccc4F)CC3)C2=O)cc1OC 2645293 SCIQNBQLQXWEPW-SFHVURJKSA-N 413.449 2.297 0 40 HEAB O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 4731664 ROVWTCSCJOUYTI-KRWDZBQOSA-N 416.499 2.149 0 40 HEAB O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1C[C@@H](O)CN1C(=O)Nc1ccccc1 4986880 GHVBHXBDUNEJDP-FGZHOGPDSA-N 422.529 2.435 0 40 HEAB CCn1nnc2cc(C(=O)OCC(=O)Nc3cc4c(cc3C(C)=O)OCO4)ccc21 5805445 UOPGAHVRNKKDPX-UHFFFAOYSA-N 410.386 2.178 0 40 HEAB CC(C)OCCCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(Br)cc1 6049743 VOPDQQXLAQHTSY-LBPRGKRZSA-N 407.330 2.047 0 40 HEAB O=C(c1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 8026860 KIIBVMBEGUZJAV-UHFFFAOYSA-N 414.462 2.158 0 40 HEAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)OCc1ccc(-n2cccn2)cc1 8252446 CTBYBWHBGWKSAJ-UHFFFAOYSA-N 418.453 2.472 0 40 HEAB O=C(/N=c1\sn(-c2ccc(Cl)cc2)nc1C(=O)N1CCOCC1)c1ccco1 8770685 VQHDGKZTQGIRAW-JZJYNLBNSA-N 418.862 2.394 0 40 HEAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1ccccc1)c1ccccc12 8843682 CXCHNHPWOZGVRE-NRFANRHFSA-N 424.482 2.267 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1C 9667961 YVJMOMGJGAFULC-ZDUSSCGKSA-N 406.460 2.428 0 40 HEAB O=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9884731 KUXQIEGRQYNFKI-ZZXKWVIFSA-N 420.512 2.066 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)Cn3cnc4ccccc4c3=O)CC2)c(F)c1 11005568 BYGLKWSTBRGGMO-UHFFFAOYSA-N 408.433 2.087 0 40 HEAB O=C(NC1CCCCCC1)c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F 12031254 VRCBIDQBHKFISH-HNNXBMFYSA-N 417.524 2.239 0 40 HEAB CS(=O)(=O)c1cnc(-c2ccncc2)nc1C1CCN(C(=O)c2ccccn2)CC1 12132979 LTDXPNHKHQYVMR-UHFFFAOYSA-N 423.498 2.357 0 40 HEAB CC[C@@H]1Oc2ccc(C(=O)c3ccco3)cc2N(CC(=O)N[C@H](C)COC)C1=O 12241959 VVBXTYDBRUEMSK-CJNGLKHVSA-N 400.431 2.166 0 40 HEAB O=C(N[C@H](c1nccs1)C1CCN(C(=O)[C@@H]2CCOC2)CC1)c1ccccn1 12365794 QEHHJDDPGLCWOX-WBVHZDCISA-N 400.504 2.284 0 40 HEAB C[C@H](OC(=O)[C@@H](C)NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(C(N)=O)cc1 12917408 ZWJGPYAWRZVHSO-NEPJUHHUSA-N 417.849 2.128 0 40 HEAB O=C(Cc1ccccc1)N[C@@H](Cc1cc(=O)[nH]c(N2CCOCC2)n1)c1ccccc1 19370333 CUFYNUZXIODLRU-NRFANRHFSA-N 418.497 2.249 0 40 HEAB CN(CCc1ccccc1)c1nc([C@@H]2CC(=O)N(Cc3ccccn3)C2)cc(=O)[nH]1 19586228 YWCQQOCBNUKJCC-GOSISDBHSA-N 403.486 2.360 0 40 HEAB CNCc1cc(N(C)C)nc([C@H]2CCCN(C(=O)COc3ccc(F)cc3)C2)n1 19709646 BHSMUGATMXUZMV-HNNXBMFYSA-N 401.486 2.186 0 40 HEAB Cn1ccnc1C(=O)N1CCC(c2ccc(C(=O)NCc3ccccc3)c(N)n2)CC1 19765839 VWODWUOOFONJFR-UHFFFAOYSA-N 418.501 2.347 0 40 HEAB CCN(CC)S(=O)(=O)N1CCN(Cc2nnc(-c3ccccc3Cl)o2)CC1 21398476 YKJWSNMCCTYRFR-UHFFFAOYSA-N 413.931 2.094 0 40 HEAB CNC(=O)[C@@H]1CN(C(=O)Cc2c(F)c(F)c(F)c(F)c2F)c2ccccc2O1 24707519 PYAHCSCZVXTJHA-NSHDSACASA-N 400.303 2.465 0 40 HEAB CCCCn1c(CSc2nnnn2CC(C)C)nc2cc(S(N)(=O)=O)ccc21 24831287 VPLKEQFJABJPFO-UHFFFAOYSA-N 423.568 2.419 0 40 HEAB O=C(NCc1cccnc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 26113084 LBFDUFPVNUDSNG-OAQYLSRUSA-N 423.494 2.495 0 40 HEAB CCOc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(C)(=O)=O 26688285 FGFCTWZEOLGHFK-MRXNPFEDSA-N 403.460 2.201 0 40 HEAB COc1ccc([C@]2(O)CN(c3c(C)n(C)n(-c4ccccc4)c3=O)C3=[N+]2CCC3)cc1 27525042 SOENANIZCGIYBO-XMMPIXPASA-N 419.505 2.363 0 40 HEAB Cc1cccnc1NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C 27652167 DVWHCMUJHLTPHZ-UHFFFAOYSA-N 401.492 2.098 0 40 HEAB COc1cc(C(=O)NCCNC(=O)c2cc3ccccc3n2C)cc(OC)c1OC 32074604 MFRPTOMTGDJCEE-UHFFFAOYSA-N 411.458 2.364 0 40 HEAB CCOc1ccc([C@@H]2CCCN2C(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)cc1 32454222 IMEQKXQCJOKEDI-SFHVURJKSA-N 408.458 2.008 0 40 HEAB CC(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(-n2cncn2)nc1 33008291 BOMIOYAUJSTVPL-LJQANCHMSA-N 417.473 2.466 0 40 HEAB COc1ccccc1OCCNC(=O)Cn1cnc2c([nH]c3ccc(C)cc32)c1=O 35423785 SLEVYHNHFZTDAR-UHFFFAOYSA-N 406.442 2.390 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1CC(=O)N[C@@H](C)c1ccco1 39990659 USNDETRPNLOYKU-OYHNWAKOSA-N 421.501 2.432 0 40 HEAB Cn1ccnc1C(=O)c1ccc(NC(=O)C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1 40283732 LWQSQXVNJALOBM-UHFFFAOYSA-N 411.506 2.015 0 40 HEAB COc1cccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccc(F)cc4)nn3)CC2)c1 49406117 IQIQUMXXCFUYPH-UHFFFAOYSA-N 423.448 2.450 0 40 HEAB CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 58587234 WBGKWQHBNHJJPZ-QWSJBEQLSA-N 416.514 2.327 0 40 HEAB COc1cc(NC(=O)N2CCC[C@H]2C(=O)NCC(F)(F)F)cc(OC)c1OC 65591560 VTMRSOLGOPEMSE-NSHDSACASA-N 405.373 2.387 0 40 HEAB Cc1ccn(CCNS(=O)(=O)c2ccc3c(c2)[C@H](NC(=O)C2CCCC2)CC3)n1 72345855 FJNFZJPITVIPEE-HXUWFJFHSA-N 416.547 2.464 0 40 HEAB Cn1nc(C(=O)N2CCN(c3nc4c(C(F)(F)F)cccc4s3)CC2)ccc1=O 77101060 QTRSORPEQFGUDY-UHFFFAOYSA-N 423.420 2.371 0 40 HEAB COc1ccc(SCC(=O)NN2C(=O)N[C@](C)(c3cccc(OC)c3)C2=O)cc1 89917230 GAPIHNNEGBGYRD-HXUWFJFHSA-N 415.471 2.294 0 40 HEAB COc1ccc(CNc2cnn(CC(=O)N3C[C@H](C)O[C@@H](C)C3)c2)c(OC)c1OC 89930254 OKCACOXBTCPUNZ-GJZGRUSLSA-N 418.494 2.157 0 40 HEAB Cc1cccc(CN2CCn3c(nn(Cc4nc(-c5ccccc5)no4)c3=O)C2=O)c1 98213105 ZLLSHDKMIRXJKZ-UHFFFAOYSA-N 416.441 2.108 0 40 HEAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3)no2)cc1NC(C)=O 223906464 HTGYYZLVQSKMHW-UHFFFAOYSA-N 402.432 2.182 0 40 HEAB COc1cccc(NC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1 225762545 MXTWLMZLSPRSRL-UHFFFAOYSA-N 421.475 2.369 0 40 HEAB CCCS(=O)(=O)N1C[C@@H](c2cn(C(C)C)cn2)[C@]2(CCN(CC3CC3)C2=O)C1 306132592 LNAQIHUOQGTVAV-PXNSSMCTSA-N 408.568 2.232 0 40 HEAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)NCCOC)cc1 408588428 GEIBKMSQCOHWQQ-UHFFFAOYSA-N 406.504 2.500 0 40 HEAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OC 409101008 OHBLHUIQGNITTL-ZRRZQRFHSA-N 423.443 2.235 0 40 HEAB O=C(C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NCCCO 524731256 QGKKJJBJXARKLO-AWEZNQCLSA-N 411.410 2.248 0 40 HEAB biogenic O=C(NC[C@@H](OCCO)c1cccs1)C(=O)Nc1ccc(OC(F)(F)F)cc1 575621151 NTFLCMNCUUPVIL-CYBMUJFWSA-N 418.393 2.452 0 40 HEAB CCn1nc(C)c(C(=O)N2CCC[C@]2(COC(C)=O)CC(=O)N2CCCC2)c1C 643587051 QOZCVYFXEKBULZ-OAQYLSRUSA-N 404.511 2.070 0 40 HEAB COc1ccc(C(=O)N2C[C@H]3CN(c4nc(C)nc5c4CCC5)C[C@@H]3C2)cc1OC 1888896966 NAYSYFRRTXUXLT-IAGOWNOFSA-N 408.502 2.499 0 40 HEAB Brc1cccc(CN2CCN(c3ccc(N4CCOCC4)nn3)CC2)c1 1889130317 HTNMXRNHCVIMDX-UHFFFAOYSA-N 418.339 2.398 0 40 HEAB Cc1nc(N2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)cc(-n2cccn2)n1 1889149149 ISRNTFVKRAKIJC-UHFFFAOYSA-N 404.400 2.415 0 40 HEAB Cc1ccc(NC(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 3260084 QBHNGHNOTWOBKG-UHFFFAOYSA-N 410.879 2.451 0 40 HEAB COC(=O)[C@](NC(=O)C(F)(F)F)(Nc1cc(OC)ccc1OC)C(F)(F)F 3622643 CGILOFDIAOOJKM-GFCCVEGCSA-N 404.263 2.226 0 40 HEAB O=C(CSc1nnc(NC(=O)Cc2ccc(F)cc2)s1)NC[C@H]1CCCO1 4328792 KDEJZMWOAATSEG-CYBMUJFWSA-N 410.496 2.246 0 40 HEAB O=C(C[C@@H]1CCS(=O)(=O)C1)Oc1ccc(C(=O)NCCc2ccccc2)cc1 4392809 QGMDZOIWEMPIQD-KRWDZBQOSA-N 401.484 2.389 0 40 HEAB CCNS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 4511092 CFAKRKRRROYRTA-ZDUSSCGKSA-N 405.451 2.116 0 40 HEAB CCOc1ccc(CCNC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1OCC 4548088 QMPQQZMGSLIQJG-UHFFFAOYSA-N 403.479 2.007 0 40 HEAB Cc1cccc(C)c1NC(=O)CNC(=O)CSc1nnc(-c2cccnc2)n1C 6581884 AWTWYKDZYAVPGD-UHFFFAOYSA-N 410.503 2.341 0 40 HEAB CCCn1nc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O 6836975 QHBVROBCWSKTCS-UHFFFAOYSA-N 414.487 2.309 0 40 HEAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnnn1Cc1ccccc1 8185474 ZBQSRNIAQPIHJM-MRXNPFEDSA-N 411.487 2.112 0 40 HEAB COc1ccc(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1F 8197961 WKVCQFDJAWPYMN-UHFFFAOYSA-N 409.435 2.117 0 40 HEAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc2c(c1)OCCO2 8285042 NZIMWMAPORRGLF-UHFFFAOYSA-N 411.458 2.005 0 40 HEAB O=C(Cn1ccn2nc(-c3ccccc3)cc2c1=O)NCc1ccc2c(c1)OCO2 9321056 MFEHFBCZAXPGKT-UHFFFAOYSA-N 402.410 2.208 0 40 HEAB CCOc1cc2c(cc1CNC(=O)COc1cccc(-n3cnnn3)c1)O[C@@H](C)C2 9387953 QIYAXOCCESWNCJ-AWEZNQCLSA-N 409.446 2.080 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(F)cc2)n2nnnc2N1 10232171 TWCBWBFINJICTK-INIZCTEOSA-N 424.348 2.045 0 40 HEAB Cc1ccc2[nH]c(SCC(=O)Nc3cc(C)nn3[C@H]3CCS(=O)(=O)C3)nc2c1 10789500 HCFJINKQFSGGRC-ZDUSSCGKSA-N 419.532 2.467 0 40 HEAB O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)N1CCCCC1 11689678 RSIGHENUZQLFHG-UHFFFAOYSA-N 421.519 2.172 0 40 HEAB CC(C)OCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1 12406715 DALRQSFTQFHQPA-UHFFFAOYSA-N 419.913 2.362 0 40 HEAB O=C(CCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)c1cccs1 12884190 BEGGLDDPHYJZHZ-GOSISDBHSA-N 414.483 2.222 0 40 HEAB Cn1c(SCC(=O)NCC2(N3CCOCC3)CCCCC2)nnc1C(F)(F)F 12925037 LBMISPQGWZBSMQ-UHFFFAOYSA-N 421.489 2.077 0 40 HEAB CC1(C)NC(=O)N(CCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 14201770 MVJFQIRPFKYZPP-HNNXBMFYSA-N 401.463 2.232 0 40 HEAB CC(C)CCNC(=O)CSc1ncc(S(=O)(=O)c2cccs2)c(N)n1 16842508 BOYRZLSMIKRBSC-UHFFFAOYSA-N 400.551 2.208 0 40 HEAB Cc1ccc(=O)n(CC(=O)NCCn2ncc(-c3ccccn3)c2-c2cccs2)n1 19131098 POLSVDPVOPRYDM-UHFFFAOYSA-N 420.498 2.355 0 40 HEAB CC(C)CN1C[C@H](C(=O)N2CCN([C@H](c3ccccc3)c3nccn3C)CC2)CC1=O 19447111 KNNPJBRAHLNWAM-IFMALSPDSA-N 423.561 2.158 0 40 HEAB CC1CCN(c2ncc(S(C)(=O)=O)c(C3CCN(C(=O)C4CC4)CC3)n2)CC1 19497066 COYVRSMFLQEZOQ-UHFFFAOYSA-N 406.552 2.232 0 40 HEAB C1CCc2c(c(N3CCOCC3)nc3sc4c(N5CCOCC5)nnnc4c23)C1 20813921 IFWDNYRUHNWVFZ-UHFFFAOYSA-N 412.519 2.187 0 40 HEAB Cc1ccc(C(=O)[C@@H](C)OC(=O)CNC2=NS(=O)(=O)c3ccccc32)cc1C 20883751 YGYOCZSFPGVLLF-CQSZACIVSA-N 400.456 2.157 0 40 HEAB Cn1c(=O)c2ncn(CC(=O)N3c4ccccc4Sc4ccccc43)c2n(C)c1=O 27525488 JVPKFYOFSCEKRH-UHFFFAOYSA-N 419.466 2.263 0 40 HEAB CS(=O)(=O)N1C[C@H](C(=O)NCCSCc2ccccc2F)Oc2ccccc21 30848399 ZOXQWTWOBQJJHS-GOSISDBHSA-N 424.519 2.402 0 40 HEAB CCCNC(=O)[C@H]1CN(C(=O)CCNC(=O)Cc2ccccc2)c2ccccc2O1 32879866 MUECRQRPOOOXAH-HXUWFJFHSA-N 409.486 2.056 0 40 HEAB C[C@@H](C(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 35264459 SSXDIABSMNYMNY-HNNXBMFYSA-N 413.971 2.484 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1ccccc1 35416844 TZBIPKGCMFODRD-UHFFFAOYSA-N 403.504 2.274 0 40 HEAB CC(=O)N[C@H](CC(=O)N1CCN(CC(=O)Nc2ccc(C)cc2)CC1)c1ccccc1 36447053 KCGHDAKUNITQMW-JOCHJYFZSA-N 422.529 2.345 0 40 HEAB O=C(NCc1cccs1)C(=O)NCC1CCN(C(=O)/C=C/c2ccco2)CC1 43942807 BXSIKVPZYGOHQH-AATRIKPKSA-N 401.488 2.026 0 40 HEAB O=C(NCCS(=O)(=O)N1CCc2ccccc21)Nc1nnc(-c2ccco2)s1 47785384 VJOOAWZBCAMEHV-UHFFFAOYSA-N 419.488 2.312 0 40 HEAB COCCOc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)CCC4)C2)cn1 48260244 CLUULTOQRSLLSX-IBGZPJMESA-N 409.486 2.265 0 40 HEAB CCCCn1c(=O)c2sccc2n(CC(=O)NCc2ccc(OC)cc2)c1=O 57427251 CEVRQXONMJSNAD-UHFFFAOYSA-N 401.488 2.350 0 40 HEAB O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)[C@@H]1Cc2ccccc2O1 78716929 VSNJHABPSHPHOZ-FQEVSTJZSA-N 400.500 2.207 0 40 HEAB CC(C)[C@H](O)C1(CNC(=O)CS(=O)(=O)Nc2ccc(N3CCCCC3)cc2)CC1 95987121 UALJPCFSNWYJEB-FQEVSTJZSA-N 423.579 2.332 0 40 HEAB CCOC(=O)c1cc(C(=O)OC)c(N2C(=O)C[C@@H](N(O)c3ccccc3)C2=O)s1 101039410 PSEBZKVKYNDCFJ-CYBMUJFWSA-N 418.427 2.239 0 40 HEAB CS[C@@H]1CC[C@@H](N(C)CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 107064367 ANJNLPORIAPWFC-SJLPKXTDSA-N 414.593 2.302 0 40 HEAB COc1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc1OC 225683569 YOQLSEZOGSNXHK-UHFFFAOYSA-N 408.501 2.438 0 40 HEAB Cc1nc2ccccc2n1CCCC(=O)N(C)[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O 257236354 HBTVBXGTKPTMOC-MQSCRBSSSA-N 414.550 2.198 0 40 HEAB CCN(CC)S(=O)(=O)N1CCO[C@@H](c2cncc(-c3cccc(OC)c3)n2)C1 257300800 RVSSHEDQOVSFBG-LJQANCHMSA-N 406.508 2.112 0 40 HEAB CCCc1onc(C)c1C(=O)N1CC2(C1)OCC[C@H]2CCNC(=O)c1ccncc1 306140700 VBFQOUCHIFFMCN-QGZVFWFLSA-N 412.490 2.382 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)ccc1C 408626432 YVOBLBKWARPNTE-UHFFFAOYSA-N 401.532 2.251 0 40 HEAB COc1ccc(OC)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)c1 409233107 QGNIKGBZZARFHR-LFIBNONCSA-N 411.414 2.244 0 40 HEAB Cc1c(NS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)cccc1-n1cnnc1O 515931460 FBWVMAPVPAEFPX-UHFFFAOYSA-N 413.459 2.312 0 40 HEAB CCOC(=O)N1CCC(N2CC[C@H](O)[C@@](O)(COc3cc(C)cc(C)c3)C2)CC1 585288121 WTZLVMTVGOGXBI-UNMCSNQZSA-N 406.523 2.101 0 40 HEAB CC(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@H]1CN(Cc1ccc(O)c(C(=O)O)c1)CC[C@H]2O 1848357327 DKXLOWPLKQIWBL-JVSAHFFESA-N 424.497 2.288 0 40 HEAB COc1ccc(OC)c(C(=O)[C@@H]2[C@@H]3C(=O)NC(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)c1 4061643 DYBOMRGHBDPBGX-YRPNKDGESA-N 404.422 2.185 0 40 HEAB biogenic COP(=O)(CC(=O)[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)COCc1ccccc1)OC 5741930 ZCJBSRLDSKBYPZ-OIISXLGYSA-N 402.380 2.139 0 40 HEAB O=C(NCCc1ccccc1)c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 6739022 LPVKZMWELXAJEJ-ZWKOTPCHSA-N 415.540 2.339 0 40 HEAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1ccccc1 6782661 UALUSGGJQOUTMP-WPNIOXTASA-N 406.463 2.114 0 40 HEAB CCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)cc1 9001033 QZGDLOXHOXCVNN-UHFFFAOYSA-N 415.453 2.203 0 40 HEAB COC(=O)c1ccc(NC(=O)COC(=O)Cn2cc(C(=O)OC)c3ccccc32)cc1 9635462 LUZSUUJCMBVNOZ-UHFFFAOYSA-N 424.409 2.396 0 40 HEAB COc1ccccc1CCNC(=O)C(=O)Nc1cc2c3c(c1)[C@@H](C)C(=O)N3CCC2 9738050 AFAZCTIHOPFQBE-CQSZACIVSA-N 407.470 2.389 0 40 HEAB CCNC(=O)NC(=O)[C@@H](C)Sc1nnc(N2CCC(C)CC2)n1Cc1ccco1 11374449 LAAAKCDUUBJJKW-CQSZACIVSA-N 420.539 2.482 0 40 HEAB CCNC(=O)NC(=O)CSc1nnc(N2C[C@@H](C)C[C@H](C)C2)n1Cc1ccco1 11427410 IWUHHEZBVVQDFD-KBPBESRZSA-N 420.539 2.340 0 40 HEAB CCNC(=O)NC(=O)[C@@H](C)Sc1nnc(N2CCCCC2)n1Cc1ccco1 12215846 VBKXQSMTOFARGY-CYBMUJFWSA-N 406.512 2.236 0 40 HEAB Cn1c(=O)oc2cc(S(=O)(=O)NC[C@@H](c3ccc(F)cc3)N3CCCC3)ccc21 12239294 HXVZWWYHRHHWCS-SFHVURJKSA-N 419.478 2.386 0 40 HEAB Cc1c(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)sc2ncn(C)c(=O)c12 12739516 ASTFLIYUESUZJX-UHFFFAOYSA-N 423.458 2.171 0 40 HEAB CC(=O)Nc1ccc(NC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)cc1 13693377 VPXGUCBLXCKVIQ-MRXNPFEDSA-N 416.503 2.332 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccccc2Cl)cc1 15820073 XMWUUDPHOPPMQI-ZDUSSCGKSA-N 410.879 2.497 0 40 HEAB O=c1c2cnn([C@H]3CCS(=O)(=O)C3)c2ncn1Cc1ccc(Cl)c(Cl)c1 16849820 PPZWUQVIYVDZNY-NSHDSACASA-N 413.286 2.308 0 40 HEAB Cc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)NC45CC6CC(CC(C6)C4)C5)[C@H]3C2=O)cc1 18162423 SQICYISCEOMYRG-ZJJNMPENSA-N 421.501 2.373 0 40 HEAB C[C@@H]1Oc2ccc(NC(=O)C(C)(C)NS(=O)(=O)c3cccs3)cc2NC1=O 19462078 KFRFGRYLMPYNST-JTQLQIEISA-N 409.489 2.163 0 40 HEAB CN(C)C(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CN(C(=O)c2nc[nH]n2)CCO1 19580857 DFVRWXONJFEUBC-HSZRJFAPSA-N 419.485 2.014 0 40 HEAB CNC(=O)c1ccc(-c2ccc([C@H]3CN(c4nc(C)cc(C)n4)CCO3)nc2)cn1 19693535 NNCSWPNMWWSYEJ-HXUWFJFHSA-N 404.474 2.488 0 40 HEAB O=C(c1ccccn1)N1CCO[C@](Cc2ccccn2)(C(=O)NCc2ccccc2)C1 19695578 YQZVXIXCAYQAGP-DEOSSOPVSA-N 416.481 2.247 0 40 HEAB CCc1n[nH]c(C(=O)N2CC[C@@H](c3cc(C(=O)NCCO)c4ccccc4n3)C2)c1C 19762644 BBIZBXFABBRICS-OAHLLOKOSA-N 421.501 2.181 0 40 HEAB COc1ccc(OC)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c1 20245087 CLBKODRKVRKKPO-UHFFFAOYSA-N 411.455 2.094 0 40 HEAB C[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCN(CC(=O)N(C)C)CC1 22934719 YMJMRJDHVANJHP-GFCCVEGCSA-N 420.863 2.392 0 40 HEAB CCN(CC)S(=O)(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 22989691 OPTZQCMXBZWCNS-UHFFFAOYSA-N 413.931 2.094 0 40 HEAB CCn1c(C)cc(C(=O)COC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)c1C 24233014 VWLGNMDASHQAOG-UHFFFAOYSA-N 403.479 2.448 0 40 HEAB Cn1ccnc1C(=O)c1ccc(NC(=O)CCN2C(=O)COc3ccccc32)cc1 26394822 QZDOITGQMIYIGF-UHFFFAOYSA-N 404.426 2.405 0 40 HEAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN(C)[C@@H]2CCc3ccccc32)C1=O 26915695 PTSSSUCMKKAMLV-XXBNENTESA-N 406.486 2.494 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1C[C@H](C)C[C@@H](C)C1 28199271 GXHCTNXALGCWEU-CLCXKQKWSA-N 410.536 2.265 0 40 HEAB O=C(c1ccco1)N1CCN(C(=O)c2ccccc2I)CC1 31687094 SEJJMIPXQCBFFF-UHFFFAOYSA-N 410.211 2.482 0 40 HEAB CCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1OC 33689253 NERYGUCMQAESAQ-CPNJWEJPSA-N 421.478 2.057 0 40 HEAB CCOc1ccc(NC(=O)CCNC(=O)CCNC(=O)c2ccc(OC)cc2)cc1 41157214 AOPIRESNSSIHLP-UHFFFAOYSA-N 413.474 2.359 0 40 HEAB CCN1CCC[C@@H]1CNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 44571889 HKFAHVRZNWEKQO-QGZVFWFLSA-N 413.971 2.341 0 40 HEAB CN(CC(=O)NC(C)(C)c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 58438642 MLZFKJQHOQUASN-UHFFFAOYSA-N 404.488 2.130 0 40 HEAB Cc1cc(N2CCN(CC3=NS(=O)(=O)c4ccccc4N3)CC2)nc(C(C)C)n1 69929555 RVLLDQNDMMZQHV-UHFFFAOYSA-N 414.535 2.243 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)NCC1CCN(C(=O)c2cccnc2)CC1 70921516 BDIOCMKTBNHWOG-UHFFFAOYSA-N 407.467 2.060 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@@](O)(c2ccccc2)C2CC2)cc1N1CCCC1=O 70969168 LSBLQAZPLZNHGW-XMMPIXPASA-N 421.497 2.474 0 40 HEAB O=C(Nc1ccc([S@](=O)C(F)(F)F)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1 79019413 ASTOCHPWFFPCDK-GMYLUUGSSA-N 419.425 2.169 0 40 HEAB C[C@H]1CC(C)(C)C[C@@](CO)(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)C1 97138426 IPIFHXCDSUNYAH-YWZLYKJASA-N 411.568 2.117 0 40 HEAB CCOc1ccc(N(CC(=O)NCCOc2ccc(F)cc2)S(C)(=O)=O)cc1 223653521 IZXYSZDNLJRRNJ-UHFFFAOYSA-N 410.467 2.186 0 40 HEAB COc1ccc(S(=O)(=O)N(C)Cc2ccc(C)cc2)cc1N1C(=O)CCC1=O 223852958 XBPNKWDLZSZKGA-UHFFFAOYSA-N 402.472 2.478 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)NCCOc2ccccc2C)Oc2ccccc21 224227474 WHXRHTIJHDIREI-IBGZPJMESA-N 404.488 2.107 0 40 HEAB CCc1ccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 224485026 PCXCCMJHLQYPPC-HXUWFJFHSA-N 418.515 2.280 0 40 HEAB CCCSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)s1 225366633 SPCIZJYVATZYRE-UHFFFAOYSA-N 415.566 2.292 0 40 HEAB CC(C)OCCCNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl 409390251 KGWRGWAEVDCMEP-UHFFFAOYSA-N 418.943 2.435 0 40 HEAB CC(C)c1nc([C@H](C)NS(=O)(=O)[C@@H]2CCCN(C(=O)c3ccccc3)C2)n[nH]1 542793021 PKPODFNAMMFCHG-GOEBONIOSA-N 405.524 2.213 0 40 HEAB Cc1cc(O)nc2cc(C(=O)NCc3ccc([C@@]4(C)NC(=O)NC4=O)cc3)ccc12 554862296 FIDKDVBENZULEL-JOCHJYFZSA-N 404.426 2.233 0 40 HEAB O=C(c1ccccc1)N1C[C@@H]2COCCN2C2(C1)CN(C1CCC(F)(F)CC1)C2 604381173 DVCQIIWEMZMNHI-LJQANCHMSA-N 405.489 2.476 0 40 HEAB biogenic,in-vitro Cn1nc2c(c1NC(=O)CCCC(=O)N1CCN(c3ccccn3)CC1)CSC2 604418938 SPVWUEPQJFJRBX-UHFFFAOYSA-N 414.535 2.020 0 40 HEAB Cc1cc(C)n(-c2cc(OCC3CCN(C(=O)c4ccc(O)nc4)CC3)ncn2)n1 1775974898 VYQMULJHAGYMTF-UHFFFAOYSA-N 408.462 2.311 0 40 HEAB O=c1c2ccc(F)cc2ncn1CC1CCN(Cc2nnc([C@@H]3CCOC3)o2)CC1 1849562538 HBDFKTAPKMRQGP-OAHLLOKOSA-N 413.453 2.335 0 40 HEAB O=C(c1ccccc1S(=O)(=O)C(F)F)N1C[C@H]2CN(c3nccs3)C[C@@H]2C1 1888879644 CNJOAQGVNDSNCS-RYUDHWBXSA-N 413.471 2.348 0 40 HEAB Cc1ccsc1S(=O)(=O)N1CCC[C@]2(CC(C(=O)Nc3cccnc3)=NO2)C1 2055835306 RIWDVFQABGPFOJ-SFHVURJKSA-N 420.516 2.390 0 40 HEAB CCNC(=S)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C[C@@H]1CCCO1 895614 KFMWXWAEXZTEMI-HNNXBMFYSA-N 405.520 2.421 0 40 HEAB CC(C)C[C@@H](C(=O)OCn1nnc2ccccc2c1=O)N1C(=O)c2ccccc2C1=O 3355297 LCTBXINLYXGFGT-SFHVURJKSA-N 420.425 2.003 0 40 HEAB COC(=O)CNC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 3364046 NKEGILIRGBTTHU-UHFFFAOYSA-N 411.336 2.290 0 40 HEAB COc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(OC)c(OC)c3)C2=O)cc1 3503103 OQGOPRKOUWSJKN-OAQYLSRUSA-N 413.430 2.118 0 40 HEAB CCN(C(=O)CSc1nnc(-c2cccs2)n1CC)[C@H]1CCS(=O)(=O)C1 4516516 VEGDQDNGTYFRIQ-LBPRGKRZSA-N 414.578 2.154 0 40 HEAB CC(=O)Cn1c(=O)c2c(nc3n(-c4cc(Cl)ccc4C)c(C)c(C)n23)n(C)c1=O 4912193 BRGKWRMMJUAYQW-UHFFFAOYSA-N 413.865 2.306 0 40 HEAB Cc1cc(N2CC(=O)N(CCc3ccccc3)C(=O)C2)nc(-n2nc(C)cc2C)n1 4942010 RPEWTZFALIXAQU-UHFFFAOYSA-N 404.474 2.005 0 40 HEAB Cc1ccc(NC(=O)CSCC(=O)O)cc1S(=O)(=O)N1CCCCCC1 6939592 UCLGTIGLFYUPGX-UHFFFAOYSA-N 400.522 2.316 0 40 HEAB C[C@@H](NS(=O)(=O)c1cccc(C(=O)OCC(N)=O)c1)C12CC3CC(CC(C3)C1)C2 7159610 UDLAXIKZXOLYSK-BUBBNXEVSA-N 420.531 2.212 0 40 HEAB COc1ccccc1C(=O)Nc1nnc(SCC(=O)NC[C@@H]2CCCO2)s1 7386903 RYFJKLYMWZUTDQ-NSHDSACASA-N 408.505 2.186 0 40 HEAB COc1cccc(-n2nnnc2SCC(=O)Nc2ccc(OC)c(OC)c2)c1 8022576 RASBGQJSVKUSSN-UHFFFAOYSA-N 401.448 2.419 0 40 HEAB COc1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)NCCN(C)C)no2)cc1 8623695 FTFYFVZJGCKBBV-ROUUACIJSA-N 400.523 2.186 0 40 HEAB biogenic,in-vitro O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H](c1ccsc1)N1CCCC1 8864241 YFWCOXOACUKARO-MRXNPFEDSA-N 401.488 2.046 0 40 HEAB COc1ccccc1[C@H]1CC(c2ccccc2NS(C)(=O)=O)=NN1S(C)(=O)=O 9060587 MUNCKACQWPRYRB-QGZVFWFLSA-N 423.516 2.177 0 40 HEAB COC(=O)CSc1nnc2n1-c1sc3c(c1-c1nc(C)nn1-2)CC(C)(C)OC3 9292044 CVVZRYYHWUCXLE-UHFFFAOYSA-N 418.504 2.315 0 40 HEAB COc1ccc(-c2cnc(C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)o2)cc1 9321685 WGWKBMNROCMUMA-UHFFFAOYSA-N 415.427 2.427 0 40 HEAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCCO3)cc1C 10301340 SKWOQYUBGGWSIN-UHFFFAOYSA-N 420.487 2.424 0 40 HEAB CCNc1nc(S[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2ccccc12 10421534 CCSHYIXGNWSJBU-OLZOCXBDSA-N 408.549 2.188 0 40 HEAB CN(Cc1ccccc1)C(=O)CN1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2 12085611 DZDYNDCMDVZCSU-HSZRJFAPSA-N 406.486 2.209 0 40 HEAB COCCCN(C(=O)c1cccc(C)c1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 12803142 PMNKLVRPXZMJSZ-UHFFFAOYSA-N 402.495 2.075 0 40 HEAB O=C(Nc1nnc(-c2ccco2)s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12857915 LOBJWPHOIBNOFF-UHFFFAOYSA-N 420.472 2.071 0 40 HEAB COc1cc(OC)c2[nH]c(C(=O)N[C@@H](C)c3cccc(S(N)(=O)=O)c3)cc2c1 12905007 DPWYZRZFSJNWRK-NSHDSACASA-N 403.460 2.324 0 40 HEAB Cc1nc(Cc2nnc(SCCN3C(=O)c4ccccc4S3(=O)=O)o2)cs1 13115452 PJTJWYYMLROBJU-UHFFFAOYSA-N 422.513 2.362 0 40 HEAB CC[C@@H](C)N1C(=O)[C@@H]2[C@H](CCSC)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 13573230 NVVBORDBMCXQLB-CVCAGPEBSA-N 405.495 2.098 0 40 HEAB CCOC(=O)[C@H]1C(=O)N(CC(=O)OC)c2nc3ccccc3n2[C@@H]1c1ccccc1 14162845 YKWHEVWFFMIDMI-RTBURBONSA-N 407.426 2.325 0 40 HEAB O=C(CN1CCN(C(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)CC1)NC1CC1 14170458 IWUJEZWUVQONIL-LZCJLJQNSA-N 401.894 2.095 0 40 HEAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)CC(=O)Nc3cccc(C)c3C)ccc21 15528460 ZTUHHZSWWXRHEW-UHFFFAOYSA-N 408.458 2.037 0 40 HEAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)NCCSc1ccccc1 17479708 JJCPQTAVMJQNOQ-OAQYLSRUSA-N 411.483 2.125 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CC(=O)Nc4ccccc43)C2)s1 22697975 WYTJFJGRAAOBKV-AWEZNQCLSA-N 419.528 2.443 0 40 HEAB CC(C)[C@@H](NC(=O)CN1CCN(CC(=O)N2CCCCC2)CC1)c1ccc(F)cc1 22849478 JZWADTNMRUZMGT-HSZRJFAPSA-N 418.557 2.269 0 40 HEAB O=C(COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O)c1ccccc1 22852841 ULQDHPHRXACEMA-UHFFFAOYSA-N 422.437 2.453 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)Oc2ccccc21 26112626 XJDQUFLEIICWIM-SFHVURJKSA-N 404.444 2.014 0 40 HEAB NS(=O)(=O)c1ccc(CNC(=O)c2ccn(COc3ccccc3Cl)n2)cc1 27972528 SRDJSZMVELCCKD-UHFFFAOYSA-N 420.878 2.150 0 40 HEAB CCOC(=O)c1ccsc1NC(=O)CN(C)CC(=O)Nc1ccc(OC)cc1 31172188 SAWGEIXDCOFWNW-UHFFFAOYSA-N 405.476 2.442 0 40 HEAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N1Cc2ccccc2C1=O 32124134 SHSRDVAAMUKXAD-XOBRGWDASA-N 405.454 2.413 0 40 HEAB biogenic COc1cccc(C(=O)NCCNC(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)c1 32803056 WFZOVPMYWOOYAT-UHFFFAOYSA-N 424.501 2.159 0 40 HEAB O=C(CCNS(=O)(=O)c1ccccc1)NCCc1cc(Cl)c2c(c1)OCCO2 32854729 FWSJKROKYBMNCU-UHFFFAOYSA-N 424.906 2.139 0 40 HEAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(CC(N)=O)c3ccccc23)C1=O 33658732 GJOQYEJFQSWMAW-OXFWXOROSA-N 401.444 2.115 0 40 HEAB C[C@@H](NC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1)c1ccc2c(c1)OCCO2 36385048 QMSJXXZDZPDKIP-CQSZACIVSA-N 408.458 2.004 0 40 HEAB CCOCCCNC(=O)CN(CC)S(=O)(=O)c1ccc(OCC)c(Cl)c1 39986554 CZECVSQGTWKWTB-UHFFFAOYSA-N 406.932 2.292 0 40 HEAB Cc1ccc(CN2CCCN(C(=O)c3cccc(CN4C(=O)CNC4=O)c3)CC2)cc1 40087005 UYRFDUQJWXPJAK-UHFFFAOYSA-N 420.513 2.395 0 40 HEAB Cc1ccc(CNC(=O)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 40121859 NFFKMNDNADGFML-UHFFFAOYSA-N 401.488 2.034 0 40 HEAB O=C(Cn1nc(-c2ccccc2)ccc1=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 40268696 LFWPCWVBBAVDIG-IBGZPJMESA-N 423.494 2.131 0 40 HEAB O=C(Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O)NCc1cccs1 46005234 HRQNUUCBXAZKFN-UHFFFAOYSA-N 408.439 2.270 0 40 HEAB O=C(Cn1cc(S(=O)(=O)N2CCCCCC2)ccc1=O)Nc1ccccc1F 49410520 HPMBBSYSZKLPMA-UHFFFAOYSA-N 407.467 2.191 0 40 HEAB O=C(Cn1nc2nc(Nc3ccccc3)ccn2c1=O)NCc1ccc(F)cc1F 57507549 OUQSNAVOCFFLDF-UHFFFAOYSA-N 410.384 2.229 0 40 HEAB Cc1nc2ncnn2c(C)c1CCC(=O)N1CCC[C@@H](C(=O)NC2CCCCC2)C1 58004401 MFLUJEKNJYKEBW-QGZVFWFLSA-N 412.538 2.361 0 40 HEAB COc1ccc(CCNC(=N)NCc2cccc(NC(=O)Cn3cccn3)c2)cc1 58329481 YYQMIEJWUAGMCP-UHFFFAOYSA-N 406.490 2.387 0 40 HEAB O=C(CSc1nc2ccccc2o1)N1CC(c2nc(-c3ccc[nH]c3=O)no2)C1 77099615 OQAMQJGVQHXQBB-UHFFFAOYSA-N 409.427 2.284 0 40 HEAB COCCn1nc([C@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)n(C2CC2)c1=O 77150178 KKZUEVVAYBNREX-INIZCTEOSA-N 423.517 2.456 0 40 HEAB COc1ccccc1C(=O)NCCC(=O)N[C@@H]1CC(=O)N(C)[C@H]1c1ccc(F)cc1 89374717 OYDIDWSIVYWFPB-UTKZUKDTSA-N 413.449 2.042 0 40 HEAB COc1ccc(OC)c([C@H](C)NC(=O)CN[C@@H](c2nnc3n2CCC3)C(C)C)c1 95941299 ZFOUMNKUMDRYPM-VBKZILBWSA-N 401.511 2.406 0 40 HEAB CN1CC[C@]2(CN(Cc3cccnc3)CC23CCN(C(=O)N2CCCC2)CC3)C1=O 96144291 DHSJNCFRDRNJML-QHCPKHFHSA-N 411.550 2.044 0 40 HEAB CCN1CC2(CCN(C(=O)c3cccnc3)CC2)COc2ccccc2S1(=O)=O 96145113 QQJOSDIACQXHMQ-UHFFFAOYSA-N 415.515 2.407 0 40 HEAB O=C(Nc1ccc(CN2CCOC2=O)cc1)C(=O)Nc1ccnn1Cc1ccccc1 97101363 OBFUOTIEKOPVFC-UHFFFAOYSA-N 419.441 2.461 0 40 HEAB Cc1cc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)NCCc3c[nH]c5ccccc35)[C@H]4C2=O)no1 100788509 RAPAGQRQJCEFGK-DBBLALLESA-N 418.453 2.110 0 40 HEAB COc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccco4)C[C@@]34C=C[C@H]2O4)cc(OC)c1 101435100 NVHODPDGIAIPHZ-MOXWOTFGSA-N 410.426 2.218 0 40 HEAB COCCCNC(=O)c1cnc(SC)nc1N(C)S(=O)(=O)c1ccc(C)cc1 223401423 IMTBBHFKOTWOCO-UHFFFAOYSA-N 424.548 2.098 0 40 HEAB O=C(NCCCN1CCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225548050 HJPXTUCEQYDBRE-MRXNPFEDSA-N 413.971 2.343 0 40 HEAB CN(C(=O)[C@H]1[C@@H]2[C@H]1CC[C@]21CC(=O)c2ccccc2O1)[C@@]1(C)CCS(=O)(=O)C1 253598507 NRRDPSGDCLAVBG-PFUDIIGSSA-N 403.500 2.082 0 40 HEAB CCOCCOc1ccc(CN(C)C[C@@]2(O)CCN(c3cc(C)ncn3)C2)cc1 257333248 YAVGPLOIAOSBTE-QFIPXVFZSA-N 400.523 2.274 0 40 HEAB NC(=O)c1cccc(-c2nccnc2[C@H]2CN(C(=O)CC3(O)CCCCC3)CCO2)c1 257341956 ZMOKDBCDHNNAMX-GOSISDBHSA-N 424.501 2.228 0 40 HEAB C[C@H](O)[C@](C)(CNC(=O)NC[C@H](N1CCOCC1)C(F)(F)F)Cc1ccccc1 511637743 BXUJDRHSSLZZJE-IEZWGBDMSA-N 417.472 2.179 0 40 HEAB C[C@@H](O)CNC(=O)C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O 524730584 OFDABAZOSZETQV-TZMCWYRMSA-N 411.410 2.246 0 40 HEAB biogenic CC(C)(C)OC(=O)N1CCC(CC(=O)NCc2cn(-c3cccnc3)nn2)CC1 575619485 UEFWGBWIKKPRCM-UHFFFAOYSA-N 400.483 2.316 0 40 HEAB Cc1c(CN2CCC[C@@]3(CCC(=O)N3CCS(C)(=O)=O)CC2)nc2ccccn12 585100657 RXCWSHBWPBKFAL-OAQYLSRUSA-N 418.563 2.034 0 40 HEAB COc1cc(=O)n(-c2ccccc2)cc1C(=O)N1CC(Oc2cc(C)oc(=O)c2)C1 585325884 MQMUCGLKVFQYAR-UHFFFAOYSA-N 408.410 2.011 0 40 HEAB O=S(=O)(NCC1(N2CCSCC2)CCOCC1)c1ccc2c(c1)CCCC2 1888870189 UYWUJKZKBOEILZ-UHFFFAOYSA-N 410.605 2.442 0 40 HEAB COc1ccc2c(=O)n(CC3CCN(c4cc(C)nc5ncnn45)CC3)cnc2c1 1889227613 GOVKPKMQBSJTSA-UHFFFAOYSA-N 405.462 2.068 0 40 HEAB CC(C)NC(=O)C1(CCCc2cnccn2)CCN(c2ncnc3[nH]cnc23)CC1 2037843716 FUORGKWMPWXFER-UHFFFAOYSA-N 408.510 2.277 0 40 HEAB O=S(=O)(NC[C@@H]1CCCO1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 815548 RWICLKACKWPWBV-HNNXBMFYSA-N 414.480 2.084 0 40 HEAB CC(C)CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1 828799 WZORQUPVHHPYPC-CQSZACIVSA-N 418.519 2.001 0 40 HEAB O=C(COC(=O)CN1C(=O)C(=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1 2072795 JCJAQRMKDDJOAM-UHFFFAOYSA-N 406.316 2.417 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1 4200589 CWHWSMQPZXUYDS-UHFFFAOYSA-N 421.475 2.102 0 40 HEAB O=C(Cn1cc(S(=O)(=O)CC(=O)N2CCCC2)c2ccccc21)N1CCCCC1 4272513 PVGFQQKYXNUWIC-UHFFFAOYSA-N 417.531 2.050 0 40 HEAB CC(=O)c1ccc(NC(=O)COc2coc(CSc3nncn3C)cc2=O)cc1 4941106 YQBFFBCOTGCLDO-UHFFFAOYSA-N 414.443 2.281 0 40 HEAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NC[C@H]1COc2ccccc2O1 5215832 ZYHVKJXJQRHIMX-HNNXBMFYSA-N 410.451 2.305 0 40 HEAB CCCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCO 6810734 KMWYKWVMDCIOCL-QHCPKHFHSA-N 404.422 2.241 0 40 HEAB Cc1cc(=O)oc2cc(OCC(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)ccc12 7407979 SWSHCZFJHZMVNJ-UHFFFAOYSA-N 413.430 2.012 0 40 HEAB COc1ccc(NC(=O)c2cncc(Br)c2)cc1S(=O)(=O)N(C)C 7978509 UFTNPQSUHWYPBU-UHFFFAOYSA-N 414.281 2.355 0 40 HEAB CCOc1ccc(-n2nnnc2CNS(=O)(=O)c2c(C)cc(C)cc2C)cc1 9571132 DEGFKGFEFURSKI-UHFFFAOYSA-N 401.492 2.465 0 40 HEAB CCOc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)c1ccc(OC)cc1 9926558 WDNWYJAAGJUWNN-SFHVURJKSA-N 411.458 2.063 0 40 HEAB C[C@@H]1CCc2ccccc2N1CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 10053694 VKRQBCDGPGJXJU-MRXNPFEDSA-N 419.572 2.422 0 40 HEAB CSc1ncc(C(=O)NCc2ccc(CS(N)(=O)=O)cc2)n1-c1ccccc1 10635608 ZDPXBTFFKLTQFQ-UHFFFAOYSA-N 416.528 2.313 0 40 HEAB CCn1c(S[C@H](C)C(=O)Nc2cc(C)no2)nc2cc(S(N)(=O)=O)ccc21 10643814 PTOQJRBSBIXIMP-SNVBAGLBSA-N 409.493 2.119 0 40 HEAB Cc1cc(C)n(CCNC(=O)CN2CC[C@]3(CCC2=O)CC(=O)c2ccccc2O3)n1 12086344 YHKOHWLGRUZEIN-HSZRJFAPSA-N 424.501 2.033 0 40 HEAB CCn1c(=O)c2ccccc2n2c(CNc3cc(S(C)(=O)=O)ccc3C)nnc12 12545799 ZCYYPZCJVBBPOJ-UHFFFAOYSA-N 411.487 2.388 0 40 HEAB Cc1ccc(N2C[C@H](C(=O)N(C)Cc3nc4ccsc4c(=O)[nH]3)CC2=O)cc1F 12924088 DNBYSDFCSLPSOK-GFCCVEGCSA-N 414.462 2.444 0 40 HEAB Cc1nc(C(N)=O)c2c(n1)n(-c1ccc(F)cc1)c(=O)n2CC(=O)c1cccs1 19240623 LVHMODGJIJZPTG-UHFFFAOYSA-N 411.418 2.073 0 40 HEAB CN1c2ncccc2C(=O)N[C@H]1c1ccccc1NC(=O)c1ccc(C(N)=O)cc1F 19590966 QKCSRNCGEIPKNI-HXUWFJFHSA-N 419.416 2.450 0 40 HEAB CN1CCC(C(=O)N2CCC[C@@H]2c2nnc3n2CCN(C(=O)OC(C)(C)C)C3)CC1 19707841 ABBZJLHRSJQGHL-MRXNPFEDSA-N 418.542 2.034 0 40 HEAB COc1ccc(CCNC(=O)c2cc(OC)c(OC)cc2N(C)S(C)(=O)=O)cc1 22251253 USMJLGXIRCYBOO-UHFFFAOYSA-N 422.503 2.081 0 40 HEAB CCCN(CC1=C(C(=O)OCC)[C@@H](C)NC(=O)N1)Cc1nnc(-c2ccco2)o1 24002502 CNPNTYULOMJBGM-GFCCVEGCSA-N 403.439 2.060 0 40 HEAB C[C@@H](C(=O)Nc1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1)n1cncn1 24705439 FJHGBYHJMVACTO-AWEZNQCLSA-N 420.429 2.415 0 40 HEAB COc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c(OC)c1 31808805 XVDZQBQEBSOCBL-CYBMUJFWSA-N 405.418 2.338 0 40 HEAB O=C(CN1CCCN(c2ccccc2S(=O)(=O)C(F)(F)F)CC1)N1CCCC1 32829605 NRIALUAECSNQML-UHFFFAOYSA-N 419.469 2.115 0 40 HEAB C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 36446705 WFJGRQBEZYYVIN-CQSZACIVSA-N 416.478 2.130 0 40 HEAB CCOC(=O)CCC(=O)N1CCN(c2ccc(-c3noc(C(C)C)n3)cn2)CC1 44095007 REPLLKGDXPJUMM-UHFFFAOYSA-N 401.467 2.247 0 40 HEAB CCOc1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1 44900065 AFRBRDJXRRFQGT-UHFFFAOYSA-N 409.483 2.154 0 40 HEAB O=C(CCCNC(=O)c1ccccc1)NCCS(=O)(=O)c1ccc(Cl)cc1 54229987 QXSMHEBDJXIMEQ-UHFFFAOYSA-N 408.907 2.440 0 40 HEAB CCCc1nnc2c(=O)n(CC(=O)Nc3ccccc3C(=O)OC)c3ccccc3n12 57522677 OHRJSVBGABDFCF-UHFFFAOYSA-N 419.441 2.422 0 40 HEAB Cn1cc(NC(=O)CNC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cn1 72400524 UZSBRPBAJMHVIZ-UHFFFAOYSA-N 411.293 2.197 0 40 HEAB C[C@H](O)CN1CCC(CN(C)C(=O)Nc2ccc(N3CCOCC3)c(F)c2)CC1 95408116 YKDBDFWUFUKFFO-INIZCTEOSA-N 408.518 2.219 0 40 HEAB CCOC(=O)C(C(=O)OCC)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 95444047 XUYMTUPKOPEXQM-UHFFFAOYSA-N 423.819 2.371 0 40 HEAB C[C@H]1CN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1S(C)(=O)=O 95463731 HKXUCVMCVQNFEN-HNNXBMFYSA-N 401.488 2.045 0 40 HEAB CCCN1CCC(CNS(=O)(=O)c2cc(Cl)ccc2CS(C)(=O)=O)CC1 95984115 YGBYISXENMCGMU-UHFFFAOYSA-N 423.000 2.285 0 40 HEAB Cc1cc(NC(=O)N2CCC[C@@H](S(=O)(=O)N3CCc4ccccc43)C2)n(C)n1 95998790 WTWKCNXMQSRNAF-MRXNPFEDSA-N 403.508 2.117 0 40 HEAB COC(=O)CCC(=O)N1CCc2nc(C(=O)Nc3cccc(OC)c3)sc2CC1 96264720 GDKQWBCPZKAYET-UHFFFAOYSA-N 417.487 2.284 0 40 HEAB O=S(=O)(C[C@@]12[C@H]3[C@@H]4[C@@H]3[C@]3(Br)[C@@H]1[C@@H]2[C@@H]4C31OCCO1)c1ccccc1 101051813 LPJIMKSTCPWMPF-GNBQBNJVSA-N 409.301 2.089 0 40 HEAB Cc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@H]32)cc1F 101388879 IOYFDTFIIJHGHW-IRXDYDNUSA-N 417.347 2.344 0 40 HEAB CCn1cc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)c(C(=O)NCc2ccco2)n1 102246056 IZMQSPVMKADGFB-RKLWJJNISA-N 400.435 2.111 0 40 HEAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Nc1ccc(Br)cc1 102590040 UDQFCAHSZTVWRL-WQXBFISLSA-N 401.260 2.441 0 40 HEAB COc1cc([C@@H]2c3c(-c4ccc(F)cc4)nnc(O)c3Nc3nnnn32)ccc1O 112000045 OQBZYYDDFZXGEB-QGZVFWFLSA-N 407.365 2.384 0 40 HEAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(F)cc2F)S(C)(=O)=O)c1 220084483 PWOLNMQENVFMTQ-UHFFFAOYSA-N 412.414 2.465 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3F)CC2)c1 225930697 HYSFLZBFQYHZIV-UHFFFAOYSA-N 419.522 2.412 0 40 HEAB Cc1ccc(C)c(N([C@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)c1 260912906 YZEJPJUXJYWQTH-IAGOWNOFSA-N 418.515 2.414 0 40 HEAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)ccc1OCc1ccc(F)cc1 408588181 CVPBUTGVAUACJU-OVCLIPMQSA-N 400.362 2.391 0 40 HEAB COc1ccc2nnc(CCCC(=O)N[C@@H]3CCc4cc(OC)c(OC)cc43)n2n1 583652500 IMPDRXGAPOXVRZ-OAHLLOKOSA-N 411.462 2.277 0 40 HEAB C[C@@H]1c2nc(C(=O)NCc3ccco3)cn2CCN1C(=O)[C@H]1Cc2ccccc2O1 585096354 JVOPHCXLRMPLJW-AUUYWEPGSA-N 406.442 2.313 0 40 HEAB Cn1cc(C(=O)N[C@@H]2CCOC3(CCN(C(=O)c4cccc(F)c4)CC3)C2)cn1 585102418 KTLNSJSKNLQYJB-GOSISDBHSA-N 400.454 2.143 0 40 HEAB Cc1nccc(N2CC3(C2)OC(=O)N2CCN(C(=O)Nc4ccccc4C)C[C@H]23)n1 1549163085 YOQGMLGMLLAPHS-KRWDZBQOSA-N 408.462 2.021 0 40 HEAB O=C1CC[C@@H](c2nc(CNS(=O)(=O)c3ccccc3)no2)N1Cc1ccccc1 1775964068 QFUJOCPGHRLMBD-KRWDZBQOSA-N 412.471 2.412 0 40 HEAB biogenic,in-vitro CC[C@@H](c1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)o1)N(C)C 2726057 PNAQEGTXHKUCQG-JTQLQIEISA-N 409.537 2.462 0 40 HEAB Cc1ccc(Cn2c(CN3C[C@H](C)C[C@@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)cc1 4930228 SJDZNNBNTXVLQR-IAGOWNOFSA-N 409.534 2.268 0 40 HEAB O=C(CN1CCCCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 4963777 JEAYUNSBNVBTBZ-UHFFFAOYSA-N 415.943 2.175 0 40 HEAB CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N(C)C2CCN(C)CC2)c2ccccc21 5086948 GTYGKYOJKANPBZ-UHFFFAOYSA-N 412.534 2.245 0 40 HEAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@]1(C(=O)N(C)c2ccccc21)N(CCCO)C3=O 6810727 AFLLCCSKUDGOOH-DEOSSOPVSA-N 418.449 2.468 0 40 HEAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)Cc1noc2ccccc12 8170984 WUYCDSQPUQTLLY-UHFFFAOYSA-N 408.458 2.304 0 40 HEAB Cc1cc(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c(C)n1C1CC1 8428199 QOHBPOKZLAZOBI-UHFFFAOYSA-N 403.504 2.269 0 40 HEAB COc1ccc2c(c1)CCC[C@@]21NC(=O)N([C@H](C)C(=O)NCc2ccccc2)C1=O 8727682 ZWLWCUJVTNTBPS-IQMFZBJNSA-N 407.470 2.484 0 40 HEAB COc1c(F)c(F)cc2c(=O)c(C(=O)N[C@H](CO)CCSC)cn(C3CC3)c12 9048497 VDIGCWGALOBFOG-JTQLQIEISA-N 412.458 2.467 0 40 HEAB COc1cccc(NC(=O)CSc2nc(=O)n(CCCO)c3c2CCCC3)c1 10256809 OAHVBHFOOSKGQD-UHFFFAOYSA-N 403.504 2.244 0 40 HEAB COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccccc3)CC2)cc1C 12068920 JNZQPOKGDRIIIW-UHFFFAOYSA-N 403.548 2.494 0 40 HEAB CC(=O)c1c(C)nn(CCC(=O)N2CCC3(CC2)NC(=O)c2ccccc2N3)c1C 12145765 XOBKTMWJVKIEPY-UHFFFAOYSA-N 409.490 2.267 0 40 HEAB O=C(O)CC1(CNC(=O)COc2ccc3nc4n(c(=O)c3c2)CCC4)CCCCC1 13721209 NNHCFRVHGKZPKN-UHFFFAOYSA-N 413.474 2.263 0 40 HEAB O=C(CN1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1)N1CCOCC1 14138806 PRFJRKZLLHFFKB-UHFFFAOYSA-N 423.542 2.339 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1 15358982 ZAVLOTVZGLSVIW-ZDUSSCGKSA-N 411.501 2.306 0 40 HEAB Cn1nc(C(=O)N2CC[C@H](c3nc(-c4cccnc4)cc(=O)[nH]3)C2)cc1C(F)(F)F 19288729 DYCJFMILWRXTAG-LBPRGKRZSA-N 418.379 2.214 0 40 HEAB CCOCc1ccc(C(=O)N2CCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(C(C)=O)C3)cc1 19531272 BSFUBHJFLBSTBQ-HXUWFJFHSA-N 424.501 2.188 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H]1Cn1nnc(-c2cccs2)n1 19561752 PFUPHGUQNSGBQG-ZDUSSCGKSA-N 423.495 2.403 0 40 HEAB CC(=O)NCC(=O)N1CCO[C@H](c2nccnc2-c2cccc(C(F)(F)F)c2)C1 19693411 LMEREZIWYAPLKK-HNNXBMFYSA-N 408.380 2.198 0 40 HEAB CNC(=O)c1cnc([C@@H]2CCN(C(=O)c3cc(-c4cccc(OC)c4)n[nH]3)C2)nc1C 19757530 PPSOFMQSVAMSRY-OAHLLOKOSA-N 420.473 2.173 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1OC 20005047 UWAAYIDDSFSJLH-KRWDZBQOSA-N 406.504 2.118 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C(=O)NC(C)C 26112203 ZQLHGHQURSOVRV-UHFFFAOYSA-N 417.531 2.344 0 40 HEAB O=C1CN(c2ccc(NC(=O)c3cccc(I)c3)cc2)CCN1 32912869 PKWRVVSVBIUDHP-UHFFFAOYSA-N 421.238 2.480 0 40 HEAB COC(=O)c1ccc2c(=O)n(C[C@@H](C)N3CCN(c4ccccc4)CC3)c(O)nc2c1 32929999 RBADUUQODWVECC-MRXNPFEDSA-N 422.485 2.099 0 40 HEAB COc1cccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2cccnc2)c1 35289314 IFTXPWRIERFIGE-UHFFFAOYSA-N 411.487 2.289 0 40 HEAB CN1C(=O)[C@]2(N=c3ccccc3=C(O)N2Cc2ccc3c(c2)OCO3)c2ccccc21 36354713 IQPDLJICKUJMPX-DEOSSOPVSA-N 413.433 2.004 0 40 HEAB COc1cccc(CNC(=O)CN2Cc3ccccc3C[C@@H]2C(=O)N2CCCC2)c1 40120331 PGLQTUVIZSVYHN-JOCHJYFZSA-N 407.514 2.361 0 40 HEAB COc1ccc(NC(=O)Cn2cnc3nc(N4CCCC4)sc3c2=O)c(OC)c1 45970541 NXAILDVOPBRBKY-UHFFFAOYSA-N 415.475 2.109 0 40 HEAB COCc1nc(OC)c2c(C)c(C(=O)NC[C@H](CO)Cc3ccccn3)sc2n1 79018813 LAWAUCGREZMLSK-CYBMUJFWSA-N 416.503 2.131 0 40 HEAB NS(=O)(=O)c1ccc(CNC(=O)Nc2cncc(Br)c2Cl)cc1 95452775 ASAQZWQFRWJIQH-UHFFFAOYSA-N 419.688 2.467 0 40 HEAB NC(=O)[C@H]1CC(C(=O)N(Cc2ccccn2)c2ccncc2)=NN1c1ccc(F)cc1 95456497 YZUSIQCZXJEAKZ-HXUWFJFHSA-N 418.432 2.269 0 40 HEAB O=C(CN1CCCS1(=O)=O)N1CCCCC[C@@H]1c1noc(-c2ccccc2)n1 96001350 HHSZKISEZGCMTN-MRXNPFEDSA-N 404.492 2.216 0 40 HEAB Cc1nc2c([nH]1)CC[C@@H](C(=O)N1CCN(CC(=O)Nc3ccccc3Cl)CC1)C2 96003925 ZZSSGWALAKDYLA-OAHLLOKOSA-N 415.925 2.259 0 40 HEAB CCOc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccccc4F)[C@@H]3C2=O)cc1 101166246 QXFRYCSISLLAOD-ROUUACIJSA-N 411.393 2.156 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=S)N[C@@H]3C[C@@H]4CC[C@@H]3C4)CC2)cc1 102255303 IBLVXLPQNQQXJF-IIDMSEBBSA-N 409.577 2.065 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)[C@H]1[C@@H]2C(=O)N(CCc3ccccc3)C[C@@]23C=C[C@H]1O3 103671487 IVKMPXCBBGKRGU-XLRKYUMYSA-N 418.449 2.379 0 40 HEAB CC[C@H](C)N1C(=O)[C@@H]2[C@H](CCSC)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 104168114 NVVBORDBMCXQLB-DUBGADTFSA-N 405.495 2.098 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NCc1ccc([C@@H](O)c2ccco2)s1 206687944 GUPMWPQTXIBGAA-SFHVURJKSA-N 414.439 2.084 0 40 HEAB COc1ccc([C@H](CC(C)C)NC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 216243162 IYSHJLCGBNYDLZ-MJGOQNOKSA-N 411.568 2.417 0 40 HEAB COc1ccc(CCNC(=O)[C@H](C)N(c2cccc(OC)c2)S(C)(=O)=O)cc1 220162835 JUJWVAHVDFEKFV-HNNXBMFYSA-N 406.504 2.217 0 40 HEAB COCc1cccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c1 223660432 JTYZOUHETGEZPD-UHFFFAOYSA-N 408.476 2.255 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCCOC1CCCC1 225232787 ZJCFOFCJWXKPGH-UHFFFAOYSA-N 412.552 2.344 0 40 HEAB CC(C)NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)C(C)C)s1 225385648 HLWRJQVURIEBSX-UHFFFAOYSA-N 411.509 2.072 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCN(c3cc4c(nn3)CCCC4)CC2)cc1F 225792610 FRZCRTSUIVKZGX-UHFFFAOYSA-N 420.510 2.404 0 40 HEAB CC(C)c1ccc(OCCc2cc([C@@H]3CN(S(=O)(=O)N(C)C)CCO3)n[nH]2)cc1 257326470 WXIPOFBXWQQSOI-FQEVSTJZSA-N 422.551 2.334 0 40 HEAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCN1CCC[C@@H](C)C1 260793517 KMWJQHMSMKTWAJ-SJORKVTESA-N 411.568 2.088 0 40 HEAB CN(C)S(=O)(=O)N1CCC2(CC1)Oc1ccccc1-c1ncn(CC3CC3)c12 306123481 AONWURTYQYHHTR-UHFFFAOYSA-N 402.520 2.450 0 40 HEAB CC(=O)OC[C@]1(CC(=O)N2CCOCC2)CCCN1C(=O)/C=C/c1ccc(C)cc1 643587149 XQDDWJXOGGWZAH-UPWIVDSGSA-N 414.502 2.181 0 40 HEAB CNS(=O)(=O)c1ccc2nc(NC(=O)Cc3ccc(OC)c(OC)c3)sc2c1 646747 GVLUEAOIGBPLCS-UHFFFAOYSA-N 421.500 2.403 0 40 HEAB COc1ccc(CNC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1 919885 LWCQTMGGWBMBSV-UHFFFAOYSA-N 423.502 2.025 0 40 HEAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCCc4ccccc43)C2=O)cc1OC 2629253 NZJLCEPLQLXCAF-HSZRJFAPSA-N 423.469 2.450 0 40 HEAB O=C(CSc1nnc2ccccn12)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3292887 RGGWVILGQXCTNA-UHFFFAOYSA-N 417.516 2.245 0 40 HEAB CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O 3831170 GPXLMGHLHQJAGZ-MDZRGWNJSA-N 414.483 2.484 0 40 HEAB biogenic,in-vitro Cc1ccc(C)c(Cn2c(=O)c3c(nc4n(C[C@H]5CCCO5)c(C)cn34)n(C)c2=O)c1 4386512 AUHQZUCMLQEKOR-GOSISDBHSA-N 421.501 2.302 0 40 HEAB CCOc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3ccc(OC)cc3)nc21 4940476 HIDLXNNRWISIHT-UHFFFAOYSA-N 405.414 2.282 0 40 HEAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)cc1 4944013 WGCLIGRYVDAQON-UHFFFAOYSA-N 420.487 2.042 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c(OC)c1 5075436 OHTFSSLBLRZMQR-UHFFFAOYSA-N 412.489 2.045 0 40 HEAB CCOC(=O)C1=C(CSc2nnc(Cc3cccs3)n2C2CC2)NC(=O)NC1 7844307 KRXKADJHZAFBMH-UHFFFAOYSA-N 419.532 2.487 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)NCCCC(=O)NCc2ccc3c(c2)OCO3)c1 8727002 YGOMXXBBSHNUBT-UHFFFAOYSA-N 404.488 2.407 0 40 HEAB CCCCN(C(=O)COc1ccccc1OCC)c1c(N)n(CCC)c(=O)[nH]c1=O 8851174 JHHITTWNURUEOJ-UHFFFAOYSA-N 418.494 2.140 0 40 HEAB Cc1cc(NC(=O)[C@H](C)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)no1 9050177 PBQBBMBSEVZZJE-ZDUSSCGKSA-N 400.435 2.389 0 40 HEAB CN(C[C@@H](O)c1ccc(O)cc1)C(=O)CN1C(=O)S/C(=C\c2ccco2)C1=O 9216008 CFQWXFOTHYTNGY-AVIKPIRVSA-N 402.428 2.214 0 40 HEAB CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1nnc(C)s1 9302418 CQQZVKBMYHOMCY-UHFFFAOYSA-N 417.520 2.370 0 40 HEAB COc1ccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2S(C)(=O)=O)cc1 9517140 XGCFIEBKBJONEX-GOSISDBHSA-N 423.516 2.177 0 40 HEAB CCC(CC)C(=O)NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 9569799 CLGYNNNWNGPNQD-UHFFFAOYSA-N 401.960 2.344 0 40 HEAB Cc1nc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)sc1C 9583123 NLULQOPWFKXSIQ-UHFFFAOYSA-N 406.493 2.142 0 40 HEAB C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(F)c(F)c2)C1=O 9725239 RWLQXTSNVWWRGJ-HXUWFJFHSA-N 417.368 2.185 0 40 HEAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2OC)cc1C 10301472 IHMYKICZNAWYLC-UHFFFAOYSA-N 406.504 2.339 0 40 HEAB Cc1csc2c(C3CCN(C(=O)[C@H](C)N4C(=O)NC(C)(C)C4=O)CC3)nc(C)n12 12087554 OHYLADLCTLIEET-LBPRGKRZSA-N 417.535 2.438 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1 12660527 NYYHIHUUAOPXOM-IYBDPMFKSA-N 408.520 2.132 0 40 HEAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCC(=O)N1CCCC1 12670259 HXDHULDBWFFPFN-MRXNPFEDSA-N 400.306 2.486 0 40 HEAB CON(C)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2Cl)cc1 12773863 UKEQHSOLGUESKW-UHFFFAOYSA-N 408.860 2.462 0 40 HEAB COc1ccc(-c2cc3ccc(OCC(=O)N[C@@H](C)CO)cc3oc2=O)cc1OC 12901782 ZHBPDLGVYDGUOK-ZDUSSCGKSA-N 413.426 2.353 0 40 HEAB biogenic Cc1c(C)n(CCN(C)C)c2ncn3nc(CN4C(=O)c5ccccc5C4=O)nc3c12 13681955 TWAHDVYVKVDGRB-UHFFFAOYSA-N 417.473 2.054 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)c1 13717372 SIRUDIXUGNDSDZ-UHFFFAOYSA-N 424.409 2.275 0 40 HEAB CCCCn1nnnc1Cn1nc(C)c(S(=O)(=O)N2CCc3ccccc32)c1C 14248785 SVFZGPGYEDSWMO-UHFFFAOYSA-N 415.523 2.086 0 40 HEAB COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=CC=NN1[C@H]2C(=O)c1ccccc1 16027624 YTMORUVLRVHJGM-FRYIKTPZSA-N 401.422 2.292 0 40 HEAB biogenic C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(NC(=S)NCc2ccco2)C1=O 16308643 FMAVKWUGHQZONZ-QGZVFWFLSA-N 410.402 2.227 0 40 HEAB CC(=O)NCC(=O)N1CCc2nc(-c3ccncc3)nc(Nc3cccc(F)c3)c2C1 19021378 HUKRYENUKKSBCJ-UHFFFAOYSA-N 420.448 2.442 0 40 HEAB CN(C)c1cc(C2CCN(C(=O)Cc3cccnc3)CC2)nc(-c2cnccn2)n1 19584720 ARUYYZGZCXLCPF-UHFFFAOYSA-N 403.490 2.343 0 40 HEAB CCN1CCC2(CC1)NC(=O)N(C1CCN(Cc3ccc(OC)cc3)CC1)C2=O 19699487 OJGLQWQTMFWRFT-UHFFFAOYSA-N 400.523 2.066 0 40 HEAB Cc1ncc(C(=O)Nc2ccccc2)c([C@H]2CCCCN2S(=O)(=O)N(C)C)n1 19766999 BJBIHERTKXGALD-QGZVFWFLSA-N 403.508 2.371 0 40 HEAB COC(=O)[C@@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(OC)cc1F)C(C)C 20744916 PGZQQTBKKRSXFC-WMZOPIPTSA-N 404.442 2.412 0 40 HEAB O=C(c1ccc(=O)n(Cc2cccc(F)c2)n1)N1CCN(Cc2ccccc2)CC1 23135622 YTULWPNMDDQLFZ-UHFFFAOYSA-N 406.461 2.389 0 40 HEAB O=C(Nc1ccc(Br)cc1F)C1CCN(c2ccc3nnnn3n2)CC1 24376582 ILIYVTPAVBZKQC-UHFFFAOYSA-N 420.246 2.276 0 40 HEAB COCc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1 25821940 RECURICMLNXPJX-UHFFFAOYSA-N 404.488 2.415 0 40 HEAB C[C@H]1CN(S(=O)(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)C[C@H](C)O1 26192595 BLHKDHJSILWCRE-GJZGRUSLSA-N 421.485 2.177 0 40 HEAB Cc1nc2c(cc1C(=O)NCCN1CCN(c3ccc(F)cc3)CC1)c(C)nn2C 31824430 IHTPFYWHVXPIJV-UHFFFAOYSA-N 410.497 2.276 0 40 HEAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1ccc(-n2cccn2)nc1 31909441 SVKZDXGYTOXAFS-QFIPXVFZSA-N 416.441 2.205 0 40 HEAB Cn1nc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2CCCC2)c2ccccc2c1=O 32902912 KEGGLAICWTWMAJ-HXUWFJFHSA-N 416.481 2.123 0 40 HEAB COc1ccc(CCNC(=O)CC[C@H]2N=C(O)N(Cc3ccco3)C2=O)cc1OC 36596998 UKYDCJDSWHXXCG-MRXNPFEDSA-N 415.446 2.061 0 40 HEAB O=C(Nc1nncs1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C1 40151519 VBRVQDQZVKRUIH-VIFPVBQESA-N 404.876 2.370 0 40 HEAB CCCN(CC(=O)N(C)C)C(=O)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1 40157848 PUAKFXZHFRSKDE-CYBMUJFWSA-N 410.312 2.129 0 40 HEAB COC(=O)C[C@@H](NC(=O)CCN1C(=O)COc2ccccc21)c1ccc(F)cc1 40158722 MJWPLJFRJALJHN-MRXNPFEDSA-N 400.406 2.362 0 40 HEAB CCc1ccccc1N(CC(=O)N1CCN(C)CC1)S(=O)(=O)c1ccccc1 44792279 YPJBZPNEUGUIJN-UHFFFAOYSA-N 401.532 2.218 0 40 HEAB CS(=O)(=O)Nc1ccc(CNC(=O)N2CCN(CCc3ccccc3)CC2)cc1 45734007 LTWIJGJERPQHRX-UHFFFAOYSA-N 416.547 2.128 0 40 HEAB CN(C)[C@H](CNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1Cl 48314697 PESPLSMUJXKLGJ-QGZVFWFLSA-N 416.952 2.325 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N3CCCC[C@@H]3CN(C)C)c2)C[C@@H](C)O1 58202180 RXDCWVDKTHFECC-ZIFCJYIRSA-N 423.579 2.041 0 40 HEAB Cc1nc(-c2ccc(NC(=O)NC[C@H]([C@@H]3CCOC3)N3CCCC3)cc2)cc(=O)[nH]1 65534757 YAGQAABZQKNMBK-YLJYHZDGSA-N 411.506 2.368 0 40 HEAB Cc1ccc(F)cc1-n1ccn(CC(=O)NCc2ccc(Cl)cc2)c(=O)c1=O 67320367 PGNDJYRFSROUAL-UHFFFAOYSA-N 401.825 2.417 0 40 HEAB CN1C(=O)CO[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H]1c1cccc(F)c1 72241649 VJEWWZINAHLPGT-FCHUYYIVSA-N 411.477 2.068 0 40 HEAB COCCc1ncc(CN2CCC[C@H](c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cn1 72393180 PNFLMFQAWFFOOD-SFHVURJKSA-N 406.490 2.190 0 40 HEAB Cc1ccc(OCCS(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 72408199 DHVNPQCWPULAKR-UHFFFAOYSA-N 418.515 2.250 0 40 HEAB CCN1CC2(CCN(C(=O)c3ccncc3)CC2)COc2ccccc2S1(=O)=O 96145112 KVLQAMPHIFAHAD-UHFFFAOYSA-N 415.515 2.407 0 40 HEAB CCn1cc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)c(C(=O)NC2CCCCC2)n1 102252404 NJXAZGLZQOWLCK-PYTWLRIVSA-N 400.479 2.427 0 40 HEAB CCOC(=O)Cc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)cc1 222910889 GLPUBJKTAPITLT-UHFFFAOYSA-N 420.487 2.303 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1C 222914724 ZITBWEQWXRVYTC-UHFFFAOYSA-N 424.544 2.007 0 40 HEAB COc1ccc(CN2[C@H]3CC[C@H]2c2cnc(N4CCC[C@H](CO)C4)nc2C3)cc1CO 247918247 WWWQSJQIJSCLJM-JLMWRMLUSA-N 424.545 2.448 0 40 HEAB Cc1cc(C)c2[nH]c(CCC(=O)N3C[C@@H](O)[C@@H](Cc4cn5ccnc5cn4)C3)nc2c1 257335266 YJKKIFXAIFEYKC-QFBILLFUSA-N 418.501 2.217 0 40 HEAB Cc1cc(C)n(-c2cc(N3CCN(c4ncnc5cnccc45)CC3)nc(C)n2)n1 1889214026 KFAOGUAJFOUTJO-UHFFFAOYSA-N 401.478 2.252 0 40 HEAB O=S1(=O)NC(CCCC2=Nc3ccccc3S(=O)(=O)N2)=Nc2ccccc21 1889241339 QPJDDSQQRWXPTL-UHFFFAOYSA-N 404.473 2.201 0 40 HEAB COCCNC(=S)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 4133296 KIGJZWHSCDOVCZ-KRWDZBQOSA-N 405.520 2.039 0 40 HEAB O=C(CSc1ncnc2c1nnn2-c1cccc(Cl)c1)NC[C@H]1CCCO1 4273903 CSWOYVPQGQRNNH-CYBMUJFWSA-N 404.883 2.251 0 40 HEAB CCOc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccccc3OC)c2n1 4338387 GUSHBFJJOXPHGD-UHFFFAOYSA-N 405.414 2.282 0 40 HEAB COc1cccc(C(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)c1OC 4505843 QXWMTDOFRSKTLG-UHFFFAOYSA-N 402.422 2.349 0 40 HEAB Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1n2CCN1Cc1ccccc1 6749041 AKBASAOSOOPNGK-UHFFFAOYSA-N 401.470 2.160 0 40 HEAB COc1ccccc1N1CCN(C(=O)Cn2cnc3ccc(Cl)cc3c2=O)CC1 7099029 HMIYDYBSPNNOPG-UHFFFAOYSA-N 412.877 2.407 0 40 HEAB CNC(=O)c1ccsc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 7599960 DCVJKADFOXUHDT-UHFFFAOYSA-N 421.544 2.456 0 40 HEAB CS(=O)(=O)CC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1 7916388 NJOLNNHMEHLTLC-KRWDZBQOSA-N 408.907 2.190 0 40 HEAB C[C@H](OC(=O)[C@H](C)N1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)N(C)Cc1ccccc1 8708591 SLXSVKLIWPQNCL-UOVPBQLFSA-N 400.475 2.140 0 40 HEAB O=C(Cc1cn2ccsc2n1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 9157105 SCIPHKWHNHSGDV-UHFFFAOYSA-N 414.472 2.168 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCc2nc3ccccc3n2C)cc1 9217145 DSDLTUZIQIJYDT-LJQANCHMSA-N 412.515 2.351 0 40 HEAB COc1ccc(OC)c(NC(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c1 9513246 UBPIXMQDULOMGD-GOSISDBHSA-N 422.441 2.287 0 40 HEAB C[C@H](NC(=O)c1ccccc1Cl)C(=O)NCc1ccccc1S(=O)(=O)N(C)C 9898695 RBZCDZUVYWGXGX-ZDUSSCGKSA-N 423.922 2.025 0 40 HEAB O=C(NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1CN1C(=O)CNC1=O 10581491 CUYACLOSKMMSAU-UHFFFAOYSA-N 406.442 2.017 0 40 HEAB CC(C)[C@@H](NC(=O)COc1ccccc1)C(=O)Nc1ccc(NS(C)(=O)=O)cc1 11089610 CQQOGLRIPHLKIX-LJQANCHMSA-N 419.503 2.216 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@@H](C)OC(=O)c2ccc(S(C)(=O)=O)cc2)c1 12094786 ZWWAGAYRPZOMHO-GFCCVEGCSA-N 407.444 2.291 0 40 HEAB O=C1c2ccccc2C(=O)N1CSc1nnc(N2CCOCC2)n1-c1ccccc1 12610389 METOXXCCAUSKNG-UHFFFAOYSA-N 421.482 2.450 0 40 HEAB CN1CCN(C(=O)c2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)CC1 13729151 UXBXFTOVAHZVIW-UHFFFAOYSA-N 416.528 2.485 0 40 HEAB COc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 18075433 JDZIBSIQYAJULG-UHFFFAOYSA-N 424.544 2.353 0 40 HEAB C[C@@H](C(=O)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)C2CC2)C3)C1)c1ccccc1 19459014 BZFKXNNQOZKOFD-QAPCUYQASA-N 420.513 2.184 0 40 HEAB COc1ccc(-c2cnc(N(C)C)nc2[C@H]2CCCCN2C(=O)CNC(C)=O)cc1 19694366 IFRSETBOYKCPSE-LJQANCHMSA-N 411.506 2.408 0 40 HEAB COc1cc2c(cc1/C=C1/NC(=O)N(CC(=O)Nc3ccccc3C)C1=O)OCO2 20036267 VTSRKDUSVUFKPE-VIZOYTHASA-N 409.398 2.264 0 40 HEAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N(Cc1ccccc1F)C1CC1 22377839 RLUNQFAGTJDHPS-UHFFFAOYSA-N 414.481 2.178 0 40 HEAB Cn1nc(C(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)c2ccccc2c1=O 23308893 CYTWVTPDQMOVLZ-OAHLLOKOSA-N 406.490 2.271 0 40 HEAB O=C(CSc1nccn1Cc1ccccc1)NN1C(=O)NC2(CCCCC2)C1=O 23762411 HXTGVBHAUAUWEF-UHFFFAOYSA-N 413.503 2.309 0 40 HEAB COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 24725891 YJAZNKSGMRKNQZ-AWEZNQCLSA-N 402.900 2.098 0 40 HEAB CNC(=O)[C@@H]1CN(C(=O)CCC(=O)c2ccc3c(c2)OCCCO3)c2ccccc2O1 24762868 DONGJDSMRJODED-NRFANRHFSA-N 424.453 2.351 0 40 HEAB CCOc1cccc2cc([C@@H](C)NC(=O)c3cnc4c(c3)c(=O)n(C)c(=O)n4C)oc12 24986225 KYPWVKIPVGZOAG-GFCCVEGCSA-N 422.441 2.268 0 40 HEAB CCOc1cccc2cc([C@H](C)NC(=O)c3cnc4c(c3)c(=O)n(C)c(=O)n4C)oc12 24986230 KYPWVKIPVGZOAG-LBPRGKRZSA-N 422.441 2.268 0 40 HEAB NC(=O)COc1ccc(CNC[C@@H](c2ccccc2Cl)N2CCOCC2)cc1 27218016 VQMZDRKEJZRWEI-FQEVSTJZSA-N 403.910 2.367 0 40 HEAB O=C1N[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)C(F)(F)F)[C@](O)(c2ccccc2)N1 27753846 AXRMKSSAMFKQTR-IIDMSEBBSA-N 408.332 2.362 0 40 HEAB COC(=O)c1sccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)cn1C 36391139 DZORZXZEFNHAAS-UHFFFAOYSA-N 411.505 2.300 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)[C@H](C)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)C1 36398686 RFZGAVDCFVHSAJ-KSZLIROESA-N 404.530 2.275 0 40 HEAB CCc1ccc(Cl)c(CC)c1NC(=O)N1CCN(C(=O)CN2CCOCC2)CC1 40103326 XOKNGGSLSXMUAS-UHFFFAOYSA-N 422.957 2.473 0 40 HEAB CC(C)C[C@@H](C(=O)NCc1cccnc1-n1cccn1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 46707706 OHTAXFNEANGKGJ-OTWHNJEPSA-N 421.501 2.249 0 40 HEAB O=C1CCc2cc(S(=O)(=O)NCc3ccnc(N4CCCC4)c3)c(F)cc2N1 56013522 HWTACNKIYLFNFY-UHFFFAOYSA-N 404.467 2.184 0 40 HEAB COc1ccc(N2C(=O)CN(CCCc3ccccc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 56998089 XTGTUNYXCOESGO-RTWAWAEBSA-N 414.527 2.142 0 40 HEAB C[C@@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)Nc1nnc(C2CC2)s1 71334716 GOGMZKUGAAIQKH-CYBMUJFWSA-N 400.508 2.274 0 40 HEAB CC(=O)Nc1cccc(NC(=O)CNC(=O)N2CCN(Cc3ccccc3)CC2)c1 79483107 PSBLWVSUKQBIDA-UHFFFAOYSA-N 409.490 2.111 0 40 HEAB CC(C)[C@H](C(=O)N1CCN(CCc2ccccn2)CC1)N1Cc2ccccc2C1=O 80331307 BWCFWHAFEPLHCZ-JOCHJYFZSA-N 406.530 2.449 0 40 HEAB CCN1C[C@@]23C=C[C@H](O2)[C@H](C(=O)NC2(c4ccc5c(c4)OCO5)CCCC2)[C@@H]3C1=O 100164345 SJVNKLMYHKLWMS-NRAANUMRSA-N 410.470 2.103 0 40 HEAB O[C@H](COC[C@@H]1C[C@@H]2CC[C@@H]1C2)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 101244321 UNWXQKNXCPTZFK-PBASOCQRSA-N 402.535 2.347 0 40 HEAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)N1CC[C@]2(O)CCCC[C@H]2C1 108515816 YJSTZSJNNDVISE-LVCYWYKZSA-N 406.548 2.241 0 40 HEAB CN1CCC(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)CC1 219256385 KCHRVKAQNRYMTC-UHFFFAOYSA-N 403.479 2.212 0 40 HEAB Cc1cc(C(=O)NCc2nc(-c3ccccc3)no2)ccc1N(C)S(C)(=O)=O 222485938 HZICHXUWVSYMGV-UHFFFAOYSA-N 400.460 2.371 0 40 HEAB C[C@H](NC(=O)CN(Cc1ccccc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222740045 JZEWOILBVYWIHZ-HNNXBMFYSA-N 404.488 2.097 0 40 HEAB Cc1ccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1 224986580 SUPOOJVAEKGYLE-UHFFFAOYSA-N 403.504 2.236 0 40 HEAB Cc1oncc1CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 238887529 QFXQOPIICDWYFQ-UHFFFAOYSA-N 406.327 2.314 0 40 HEAB CSCC[C@@H](NC(C)=O)C(=O)NC1CCN(c2nc(C)nc3c2CCCC3)CC1 238949933 WUJFQXGPIQTVJV-LJQANCHMSA-N 419.595 2.007 0 40 HEAB COc1ccccc1NC(=O)[C@H](C)OC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O 245266632 KKCDOBXJZLSPPF-RRFJBIMHSA-N 402.447 2.131 0 40 HEAB Cc1cnn(CC(=O)N2CCC(COc3cccc(Cl)c3)(CC(N)=O)CC2)c1 257243675 IIASOWRJWICUAJ-UHFFFAOYSA-N 404.898 2.408 0 40 HEAB CC(C)(C)C1CCN([C@H]2[C@H](NC(=O)CCN)C[C@@H](Oc3ccccc3F)[C@@H]2O)CC1 257272925 NEKRCVYQGIKPPG-IVOMFYJKSA-N 421.557 2.298 0 40 HEAB COc1ccccc1CN1CCOC[C@]2(CC[C@H](CNC(=O)c3cccnc3)O2)C1 306125771 DBVZISPYSRIZPL-OFNKIYASSA-N 411.502 2.270 0 40 HEAB O=C1N(Cc2ccncc2)CCO[C@@]12CN(Cc1ccco1)C[C@@H]2c1cccnc1 306132791 LSEZDQOYRQUHQK-FYYLOGMGSA-N 404.470 2.467 0 40 HEAB O=C1NCCN(C(=O)CN2Cc3ccccc3C2=O)[C@@H]1c1ccccc1C(F)(F)F 542914271 DMBLOAPZTHQMGZ-GOSISDBHSA-N 417.387 2.361 0 40 HEAB O=C1NC2(CCN(C(=O)c3cc(C4CC4)on3)CC2)[C@H]2CN(CC3CCCC3)C[C@@H]12 585106340 XODMFXDRZXJGFQ-MSOLQXFVSA-N 412.534 2.395 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N(C)C1CN(c2ccc(-c3ccc(F)cc3)nn2)C1 1888918166 PHKZLTHMXLCVLC-UHFFFAOYSA-N 417.466 2.397 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H](CCCNC(=O)OCc2ccccc2)C(=O)O)cc1 1576088 OZSAGZLRQMVNHG-GOSISDBHSA-N 420.487 2.433 0 40 HEAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cc(C)ccn1 2769773 LLQDJIZAVJMFRS-MRXNPFEDSA-N 401.488 2.423 0 40 HEAB CCOC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 3393626 HKRHQTIDOZLJGF-UHFFFAOYSA-N 420.443 2.225 0 40 HEAB CCCc1cc(O)nc2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n12 4250201 YJDZXNHIHUCVHW-UHFFFAOYSA-N 400.464 2.472 0 40 HEAB CCOC(=O)C1=C(Cn2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)NC(=O)N[C@@H]1C 5224510 NHCOJLALXOQIFP-GHMZBOCLSA-N 416.503 2.101 0 40 HEAB COc1ccc(N2C[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C)Cc3ccccc3)CC2=O)cc1 5268588 OJWPPERWXPRPBM-ZIFCJYIRSA-N 423.513 2.300 0 40 HEAB Cc1cc(C)n(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(=O)n1 5606017 AKTQWCQBZGQABW-UHFFFAOYSA-N 418.519 2.064 0 40 HEAB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OCC(=O)NC(=O)NC1CCCCC1 6049861 ZVMXDXXURQYWDG-SFHVURJKSA-N 421.469 2.282 0 40 HEAB CCc1nc2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 6134831 ZUTSRBXDPXFESX-UHFFFAOYSA-N 412.515 2.132 0 40 HEAB O=C(CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O)NC(=O)Nc1ccccc1F 6881307 ILHMRQBCDZNEAW-UHFFFAOYSA-N 416.409 2.155 0 40 HEAB COc1ccc(CNC(=O)[C@H](C)Sc2ccc(S(=O)(=O)N(C)C)cn2)cc1 7134075 GTCXBPIZFPORCW-ZDUSSCGKSA-N 409.533 2.138 0 40 HEAB C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2CCCc3ccccc32)C1=O 7560363 PATDYCZFAIGMAD-HSZRJFAPSA-N 421.453 2.248 0 40 HEAB O=C(O)c1ccc(Cl)c(S(=O)(=O)NCC2(N3CCOCC3)CCCCC2)c1 7777998 LBDLAFFBJFFWKZ-UHFFFAOYSA-N 416.927 2.352 0 40 HEAB Cc1csc(=O)n1CCC(=O)O[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 8232779 VXHUOXVSEVFSEV-HNNXBMFYSA-N 419.503 2.015 0 40 HEAB O=C([C@H]1CN(Cc2nnnn2-c2ccccc2)c2ccccc2O1)N1CCCCC1 8707017 FQLSOCDVKRIUFG-HXUWFJFHSA-N 404.474 2.442 0 40 HEAB CC(C)[C@H]1C(O)=Nc2ccccc2N1C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)C(C)C 8738309 FIVYWKHQPXLMLA-MAZHCROVSA-N 404.467 2.443 0 40 HEAB biogenic CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCc3ccccc3)[C@@H]4C2=O)cc1 8764555 KPMOOWYJUJQXOS-GECPAALWSA-N 417.465 2.248 0 40 HEAB biogenic O=C(Cc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)NCc1cccnc1 9421821 OEWNIFCBZUFGHO-UHFFFAOYSA-N 406.464 2.337 0 40 HEAB CCc1cc(=O)n(CC(=O)Nc2cc(OC)ccc2OC)c(-n2nc(C)cc2C)n1 9623214 QEHXJXJLIVAENS-UHFFFAOYSA-N 411.462 2.264 0 40 HEAB COC(=O)c1c(NC(=O)COC(=O)CCn2c(C)csc2=O)sc(C)c1C 9637811 PMYGDJNNXBQZSM-UHFFFAOYSA-N 412.489 2.255 0 40 HEAB COc1ccc(N2CCn3c2nnc(C(=O)NCc2ccccc2Cl)c3=O)cc1 12233938 HAQJTIVEJWNKNW-UHFFFAOYSA-N 411.849 2.382 0 40 HEAB Cc1ccc(NC(=O)CN2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)c(F)c1 12537081 WLIRAGLIQJXFSK-FQEVSTJZSA-N 413.449 2.199 0 40 HEAB O=C(O[C@H]1CCCCN(C(=O)c2ccc(F)cc2)C1=O)c1n[nH]c(=O)c2ccccc12 12974302 FRHPDSRTYNBGHH-KRWDZBQOSA-N 423.400 2.441 0 40 HEAB CCCCN(CC(=O)Nc1sccc1C(N)=O)Cc1nc2ccccc2c(=O)[nH]1 13063539 CQBIJJICTYXEKD-UHFFFAOYSA-N 413.503 2.324 0 40 HEAB CC[C@H](C)N1C(=O)[C@@H]2[C@H](CCSC)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 13573233 NVVBORDBMCXQLB-SANUXOLBSA-N 405.495 2.098 0 40 HEAB COc1ccc(NC(=O)NCCC(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1 14272484 XEMOPAOFGIIXPF-UHFFFAOYSA-N 402.426 2.443 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccccc3C[C@@H]2C)cc1 16022627 NRGDLBYJGBVFDQ-AWEZNQCLSA-N 401.488 2.243 0 40 HEAB CCc1nn(C)c(C(=O)N2CCC(c3cc4nc(N(C)C)ncc4c(=O)[nH]3)CC2)c1C 19521005 GBEJLAXKGOLFKI-UHFFFAOYSA-N 423.521 2.008 0 40 HEAB COc1ccccc1[C@H](C)NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22779125 SMZVHDDBFPNRCZ-KRWDZBQOSA-N 411.502 2.419 0 40 HEAB COc1cc([C@@H]2NC(=O)N[C@@](O)(c3ccccc3)[C@@H]2C(=O)C(F)(F)F)ccc1O 27753862 YPOSNIYVMPLNED-RLFYNMQTSA-N 410.348 2.348 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)c2cc(=O)c3ccc(Br)cc3o2)cc1 27795105 BNIWAVGFDDPVPV-UHFFFAOYSA-N 423.244 2.455 0 40 HEAB CS(=O)(=O)N1CCCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 30701845 PMZYTEARPVPPJO-UHFFFAOYSA-N 413.849 2.265 0 40 HEAB CC(C)Cn1c(CCC(N)=O)nnc1SCC(=O)c1ccc2c(c1)CCC(=O)N2 32739695 YFPMBZSNBHFAFF-UHFFFAOYSA-N 415.519 2.212 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC[C@@H]2COc3ccccc3O2)cc1 32995850 XEPMZKYMUFOHLK-SJLPKXTDSA-N 416.499 2.104 0 40 HEAB Cc1ccc(-n2nc(C)c(NC(=O)CN3CCN(c4ncccn4)CC3)c2C)cc1 36438385 FFHDIEAVDBTFIM-UHFFFAOYSA-N 405.506 2.348 0 40 HEAB Cc1c(S(=O)(=O)NC[C@@H](C)Cn2ccc(C(F)(F)F)n2)cnn1C(F)F 36614941 PJJYVQASCBEWSD-MRVPVSSYSA-N 401.361 2.417 0 40 HEAB COc1cccc(N2C[C@H](C(=O)N3CCC[C@@H](c4nnc5ccccn45)C3)CC2=O)c1 40059533 KDNJKMGREQPDCT-IAGOWNOFSA-N 419.485 2.497 0 40 HEAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1OC 40072712 QYEWEBJUEZFRRD-UHFFFAOYSA-N 405.476 2.138 0 40 HEAB Cc1ccc(C(=O)NCCNC(=O)N2CCN(c3ccccc3O)CC2)cc1F 45580908 YIYJKGNVQISPHS-UHFFFAOYSA-N 400.454 2.101 0 40 HEAB CSc1cccc(NC(=O)Cn2nc3c(N4CCC[C@H](C)C4)nccn3c2=O)c1 49399853 JPPKOTVZBXCARU-AWEZNQCLSA-N 412.519 2.488 0 40 HEAB COc1ccc(-c2noc(Cn3ccn(-c4ccccc4OC)c(=O)c3=O)n2)cc1 49407771 HTQLKFZPKZEJLI-UHFFFAOYSA-N 406.398 2.115 0 40 HEAB Cc1cc(NC(=O)C2CCN(C(=O)Nc3cc(-n4cnnn4)ccc3C)CC2)no1 69460021 NONBAAOEFZQQME-UHFFFAOYSA-N 410.438 2.150 0 40 HEAB CC(C)[C@@H](C(=O)OCC(=O)N(C)CC(=O)Nc1ccccc1Cl)N1CCCC1 72294125 PSUDCEATUMQCJB-IBGZPJMESA-N 409.914 2.401 0 40 HEAB O=C([C@@H]1CCCO1)N1CCC[C@@H](c2nc(N3CCOCC3)ncc2-c2ccncc2)C1 72348030 JIFKZZFRVZWIMA-QUCCMNQESA-N 423.517 2.260 0 40 HEAB NC(=O)[C@@H]1CCCN(C(=O)[C@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)c2ccccc2)C1 72373043 HKCULRPHOXOPES-FSSWDIPSSA-N 419.525 2.341 0 40 HEAB O=C(c1nnn(-c2ccc(C(F)(F)F)cc2)n1)N1CCN(c2ccccc2O)CC1 77100399 NJNGZIZJVGKPLQ-UHFFFAOYSA-N 418.379 2.349 0 40 HEAB COc1ccc(S(=O)(=O)N2CC(NC(=O)Nc3ccc(C(C)=O)cc3)C2)cc1 89292359 KTIKTZSJXURKAI-UHFFFAOYSA-N 403.460 2.092 0 40 HEAB Cc1cc(NC(=O)CSCC(=O)NC2=NN(Cc3ccccc3)[C@H](C)C2)no1 95464951 CXOPIFREVLTERT-CYBMUJFWSA-N 401.492 2.379 0 40 HEAB COCCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 106375255 UZTWWBRJCKXLMZ-UHFFFAOYSA-N 408.476 2.028 0 40 HEAB CN1c2ccccc2N(CCNC(=O)c2ccc(Br)cc2)S1(=O)=O 245070526 QNROMMWVNAVWPZ-UHFFFAOYSA-N 410.293 2.380 0 40 HEAB CCOc1cc(CN2CCOC[C@@]3(CC[C@H](CN4CCCC4=O)O3)C2)ccc1O 306127479 FZHPLYZTBLWHFM-XMSQKQJNSA-N 404.507 2.163 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)COC)Cc2ccccc2)cc1 408636154 LZUMAJRQDHWXLX-QGZVFWFLSA-N 420.531 2.427 0 40 HEAB CC(C)c1ccnc(N2CCN(C(=O)[C@H]3CCS(=O)(=O)c4ccccc43)CC2)n1 671219328 KWYYLDFZRXNOPB-KRWDZBQOSA-N 414.531 2.210 0 40 HEAB CCOC(=O)C1=CN(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)N=C1C 1889023470 CXMGEJMVEATTBN-UHFFFAOYSA-N 419.381 2.112 0 40 HEAB Cc1cc(N2C[C@@H]3CN(S(=O)(=O)c4ccccc4Br)C[C@H]3C2)ncn1 1889582769 IHYJPAPUZGBLAM-ZIAGYGMSSA-N 423.336 2.304 0 40 HEAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O 6108511 VLGMCPZBSPNHFC-QFIPXVFZSA-N 407.426 2.310 0 40 HEAB CCOC(=O)C1=C(COC(=O)Cc2cccc(C(F)(F)F)c2)NC(=O)N[C@H]1C 6944460 KZBLSNZHNVDMTB-JTQLQIEISA-N 400.353 2.310 0 40 HEAB O=C([C@@H]1COc2ccccc2O1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 7671655 PPOHTANPNNYGMR-QRWLVFNGSA-N 421.453 2.271 0 40 HEAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(F)cc3)CC2=O)cc1 8038687 XYTRBGDLFGOVFA-AWEZNQCLSA-N 414.389 2.147 0 40 HEAB C[C@H](NC(=O)COC(=O)c1sccc1S(=O)(=O)NC1CC1)c1cccs1 10566293 XFPIHMIILTUROT-JTQLQIEISA-N 414.530 2.285 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)cc1 11999145 ZSZCGRFZHJYRPC-UHFFFAOYSA-N 413.499 2.488 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(c3noc(-c4cnc(C)cn4)n3)CC2)cc1 12187409 RZQCQMCARNSXFF-UHFFFAOYSA-N 415.475 2.412 0 40 HEAB COc1ccc2c(c1)C(=O)NCC1(CCN(C(=O)c3cc(C(C)C)nn3C)CC1)O2 12227129 JWAWOTSZLZDTCI-UHFFFAOYSA-N 412.490 2.349 0 40 HEAB COc1ccc(C[C@@H](C)NS(=O)(=O)c2ccc3oc(=O)n(C)c3c2)cc1OC 12401822 XIAUGXJXNGAILM-GFCCVEGCSA-N 406.460 2.058 0 40 HEAB NC(=O)Cc1csc(NC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)n1 12772723 GUEFHNBAXUHIHA-UHFFFAOYSA-N 413.425 2.440 0 40 HEAB Cn1c(=O)c2c(SCc3noc(C(C)(C)C)n3)nc(C(C)(C)C)nc2n(C)c1=O 12950182 RADSNCMNRKPQRN-UHFFFAOYSA-N 418.523 2.298 0 40 HEAB O=C1NC(=O)[C@](CCCC[C@]2(c3ccccc3)NC(=O)NC2=O)(c2ccccc2)N1 13475970 HIWCSJQVHKVCJA-SZPZYZBQSA-N 406.442 2.017 0 40 HEAB COc1ccc2c(CCNC(=O)CCCn3c(=O)[nH]c4ccccc4c3=O)c[nH]c2c1 13551124 KHANJQHEPRLWMQ-UHFFFAOYSA-N 420.469 2.319 0 40 HEAB biogenic CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(OC)ccc2OC)cc1 13633174 IJJDMMTYFQEFQS-UHFFFAOYSA-N 408.476 2.362 0 40 HEAB COCCNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13678788 NOYLPXHUHFWPMC-LBPRGKRZSA-N 409.335 2.298 0 40 HEAB O=C1[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1cccc(Cn2cc(Br)cn2)c1 13960403 JGCZEPGZXAWPFL-FZKCQIBNSA-N 402.248 2.361 0 40 HEAB CC(=O)N(C)c1ccc(OC[C@H](O)CN(c2ccc(F)cc2)S(C)(=O)=O)cc1 16839757 ABQKSVFCCNJVQV-GOSISDBHSA-N 410.467 2.014 0 40 HEAB CCOc1ccc(S(=O)(=O)NCC(=O)N2CCO[C@H](c3ccccc3)C2)cc1C 16847554 FZXHUTRFJDSRQD-FQEVSTJZSA-N 418.515 2.272 0 40 HEAB O=C(CSc1nnc(N2CCOCC2)n1C1CC1)Nc1cccc2nsnc12 19101957 AWUNREAVOUSQQF-UHFFFAOYSA-N 417.520 2.185 0 40 HEAB C[C@@H](CC(=O)N1CCC[C@@H](c2ncc(Cl)cc2S(C)(=O)=O)C1)n1cncn1 19455162 YGENIHNMZAWCDB-QWHCGFSZSA-N 411.915 2.087 0 40 HEAB CN1CCN(CCCN(C)C(=O)[C@H]2[C@@H]3[C@H]2CC[C@@]32CC(=O)c3ccccc3O2)CC1 19590031 BZPSMUPAUNJQFW-STCFVSJZSA-N 411.546 2.143 0 40 HEAB CCS(=O)(=O)N(CC(=O)N[C@@H](C)c1ccc(OC)cc1)c1ccc2c(c1)OCO2 20106042 YEKRSRDCBZATLM-AWEZNQCLSA-N 420.487 2.457 0 40 HEAB CCCCn1c(CSc2n[nH]c(=O)n2CCC)nc2cc(S(N)(=O)=O)ccc21 21264872 LIIFSTFMFWHQSW-UHFFFAOYSA-N 424.552 2.071 0 40 HEAB CCCCN1C(=O)C[C@H](C(=O)NCCNC(=O)C(C)C)[C@H]1c1ccc(OC)cc1 22702403 VJGUHLSWINUPLG-AZUAARDMSA-N 403.523 2.273 0 40 HEAB O=C1CCc2cc(OCC(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)ccc2N1 25906633 XGQVIKPXSXGKKM-KRWDZBQOSA-N 423.469 2.498 0 40 HEAB CN(C)C1=NC(=O)[C@H](CC(=O)Nc2ccc(I)cc2)S1 28757161 WVPZUVQSFQBOHG-JTQLQIEISA-N 403.245 2.179 0 40 HEAB CCCn1c(N)c(C(=O)CNc2ccccc2N2CCCCCC2)c(=O)n(C)c1=O 29934501 DUZDLUMOEQKDBK-UHFFFAOYSA-N 413.522 2.214 0 40 HEAB Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)N[C@@H](CN(C)C)c1ccccc1 29953959 VVMZPQIAMIYVRN-FQEVSTJZSA-N 401.532 2.468 0 40 HEAB CCc1ccc(C(=O)Cn2cccc3c(=O)n(Cc4ccccn4)c(=O)nc2-3)cc1 32615387 GSNPJHOFROAGTG-UHFFFAOYSA-N 400.438 2.398 0 40 HEAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc2c(c1)CCC(=O)N2 33066876 LUVQEZCYZPMNEM-IBGZPJMESA-N 413.499 2.286 0 40 HEAB CCN1CCN(c2ncc(-c3cc(=O)[nH]c(Nc4ccc(OC)cc4)n3)c(C)n2)CC1 36235712 JDAXNESOZMPMAO-UHFFFAOYSA-N 421.505 2.429 0 40 HEAB COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1 40071080 DVFSLGZDRQMWOG-PXNSSMCTSA-N 408.454 2.175 0 40 HEAB CCOC(=O)CN(C(=O)c1ccc(OC)c(S(=O)(=O)NC(C)(C)C)c1)C(C)C 40157854 UBLKQWWBHKEMFJ-UHFFFAOYSA-N 414.524 2.186 0 40 HEAB COC(=O)[C@H](C)NC(=O)C1CCN(c2ncnc3sc4c(c23)CCCC4)CC1 40266261 XPINPULVBQXAFV-LBPRGKRZSA-N 402.520 2.464 0 40 HEAB Cc1ccccc1C(=O)[C@H](O)[C@H]1O[C@](O)(Cl)C[C@@]1(O)C(=O)c1ccccc1C 40448565 LUEQEPLOOLZFFL-KCLUMXDGSA-N 404.846 2.135 0 40 HEAB COc1ccc(OC)c(NC(=O)Cn2c(C)cc3nc4sc(C)nn4c(=O)c32)c1 51357390 WGAXIDWRWYZPPN-UHFFFAOYSA-N 413.459 2.378 0 40 HEAB CCCCNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945440 MOZPIAULQUTIQK-LJQANCHMSA-N 416.497 2.315 0 40 HEAB C[C@@H](O)C[C@@H](C)CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 72293647 MWCJJJFSRVAJKG-HZPDHXFCSA-N 408.564 2.099 0 40 HEAB CCN(CC)S(=O)(=O)N1CCC[C@@H](c2cc(-c3cnc(N)nc3)cc(C)n2)C1 72353630 ZQYOVVGDZBDWKV-OAHLLOKOSA-N 404.540 2.195 0 40 HEAB COc1cccc(OCCc2cc([C@H]3CCN(C(=O)Cc4nonc4C)C3)n[nH]2)c1 72371511 AEWAZISRQMCKKO-HNNXBMFYSA-N 411.462 2.290 0 40 HEAB CCOC(=O)[C@]1(C)CCN(C(=O)c2ccc(C)c(S(=O)(=O)N(CC)CC)c2)C1 89969020 ZCGQSNZJMYLLHB-HXUWFJFHSA-N 410.536 2.441 0 40 HEAB CC(C)OCCN1CCN(C(=O)C23C[C@H]4C[C@H](C2)CC(n2cncn2)(C4)C3)CC1 100773619 VLRCXHFGGIPCOQ-RVEPMOMFSA-N 401.555 2.143 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)NCc2ccc(-n3ccnc3C)cc2)ccc1OC 216282111 UGPRZEXLCBTQGJ-UHFFFAOYSA-N 414.487 2.027 0 40 HEAB COCCCNc1ccc(S(=O)(=O)NCCc2ccc(OC)cc2)cc1C(=O)O 217619362 QFIQLJSWIIYNSH-UHFFFAOYSA-N 422.503 2.363 0 40 HEAB CC[C@@H](C(=O)N1CCC(C(=O)OC)CC1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220578610 ZREJUQUDIBMDRX-SFHVURJKSA-N 410.536 2.260 0 40 HEAB CCCNS(=O)(=O)c1ccc(OCC(=O)N(C)Cc2ccc(OC)cc2)cc1 222664441 OSNWLRVRHOEEHF-UHFFFAOYSA-N 406.504 2.421 0 40 HEAB Cc1cc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)ccc1N1CCCC1=O 223672378 UYUKNRAHIVMFPF-UHFFFAOYSA-N 408.501 2.326 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)NCCc2c(C)nn(-c3ccccn3)c2C)cc1 225583928 WNHZOCVDFIKADF-UHFFFAOYSA-N 414.487 2.192 0 40 HEAB O=C([C@H]1CCCO1)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 244983835 ISRXKEHCIJUSTB-QGZVFWFLSA-N 412.456 2.392 0 40 HEAB CCCCCC[C@H](C)/C=C(C)/C=C\C(=O)N[C@@H]1CC2(O[C@@H]1O)[C@@H]1O[C@@H]1C(=O)[C@@H]1O[C@H]12 299888433 JHTWWPWUODMKEO-BYOWWBFOSA-N 419.518 2.175 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1 408627012 XHUQIQHNOLUDTK-UHFFFAOYSA-N 406.460 2.463 0 40 HEAB COC[C@H](C)NC(=O)CN(C1CCCCC1)S(=O)(=O)c1cc(C)ccc1OC 408636225 MEVHUTHSCRCSHR-INIZCTEOSA-N 412.552 2.478 0 40 HEAB C[C@H](C(=O)NC[C@H]1CCn2ncc(C(N)=O)c2C1)c1ccc(Br)cc1 577302912 FBWXTJUGZGCJBW-RYUDHWBXSA-N 405.296 2.227 0 40 HEAB CC(C)C[C@@H](C(=O)NCC1(O)CCC2(CC1)OCCO2)N(C)C(=O)OC(C)(C)C 1645003000 DITONLJELOFLPC-INIZCTEOSA-N 414.543 2.432 0 40 HEAB CCN1CCN(C(=O)CNC(C)=O)[C@H](Cc2ccccc2-c2ccc(F)cc2)C1=O 1848351808 JPVNBUGBJICZQJ-OAQYLSRUSA-N 411.477 2.231 0 40 HEAB COCCn1cnc2c(N3C[C@H]4CN(C(=O)Nc5cccc(C)c5)C[C@H]4C3)ncnc21 1888930654 XQTAGDLGECKLGY-CALCHBBNSA-N 421.505 2.381 0 40 HEAB COc1cccc(N(CC(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccc(C)cc2)c1 886309 SVYQDZHHJKXVKS-LJQANCHMSA-N 418.515 2.494 0 40 HEAB O=C1N(c2ccc(F)cc2)C(O)=N[C@@]1(NS(=O)(=O)c1ccccc1)C(F)(F)F 2492481 JJFYLPNAILKACD-HNNXBMFYSA-N 417.340 2.323 0 40 HEAB COc1ccc(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1OC 2694799 JPLIBWWIHZPMCF-UHFFFAOYSA-N 407.473 2.142 0 40 HEAB CC[C@H](c1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)o1)N(C)C 2726058 PNAQEGTXHKUCQG-SNVBAGLBSA-N 409.537 2.462 0 40 HEAB O=C(Cn1ncc(Cl)c(Cl)c1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 3347704 LQCSCYLJQTYXQA-UHFFFAOYSA-N 416.286 2.218 0 40 HEAB CCOc1ccccc1Nc1nnc(SCC(=O)N2CCN(C(C)=O)CC2)s1 3351316 XHBKSGCYHLNREQ-UHFFFAOYSA-N 421.548 2.463 0 40 HEAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O 3435484 IZRUDTFTHPRXRP-HSZRJFAPSA-N 407.470 2.133 0 40 HEAB CC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(C)c(Cl)c4)c(C)c(C)n23)n(C)c1=O 4370548 VCLLLVSXDXTUKU-UHFFFAOYSA-N 413.865 2.306 0 40 HEAB CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NC1CC1 6662536 XOLPQQYJPFBICI-YRNRMSPPSA-N 401.532 2.454 0 40 HEAB COc1ccc(-c2cc3ncn(CC(=O)OCC(=O)NC(C)C)c(=O)c3s2)cc1 7142395 UDIHXOYBXFXKSI-UHFFFAOYSA-N 415.471 2.201 0 40 HEAB CCNc1nnc(SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)s1 7249413 PTOKGRNNTPNKTL-AWEZNQCLSA-N 419.532 2.444 0 40 HEAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)COc1cccc(C(C)=O)c1 7942642 UBJZDKLMGNSIMK-UHFFFAOYSA-N 409.442 2.180 0 40 HEAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)C1=O 8039125 XCJRWTMIKVSWIS-JIGPKXGUSA-N 415.490 2.082 0 40 HEAB COCCNC(=O)[C@@H]1CCCc2sc(NC(=O)c3ccc4c(c3)OCO4)nc21 9103770 CCYHLZCOURDWAM-GFCCVEGCSA-N 403.460 2.307 0 40 HEAB O=C(NCc1ccncc1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 9423214 CSJYSTPZMNOZNP-UHFFFAOYSA-N 402.454 2.309 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3cccc(C)c3N)CC2)c(F)c1 10351559 AYUYKZAOYGAYSS-UHFFFAOYSA-N 413.449 2.425 0 40 HEAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)C1=O 10445529 SQWOUHKOXCXONX-FQEVSTJZSA-N 415.833 2.152 0 40 HEAB COc1ccc(N(CC(=O)N2c3ccccc3C[C@H]2C)S(C)(=O)=O)c(OC)c1 10449776 XUIQZVAQBREDCC-CQSZACIVSA-N 404.488 2.448 0 40 HEAB C[C@@H](C(=O)Nc1nc2cc3c(cc2s1)OCCO3)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 11751279 AVWKXSIGJXATLH-SDDRHHMPSA-N 413.455 2.346 0 40 HEAB Cc1ccccc1C1=NO[C@@H](CC2(C(=O)NC[C@H]3COCCO3)CCOCC2)C1 12156978 NVXHPCGYNCPEKK-MSOLQXFVSA-N 402.491 2.207 0 40 HEAB Cn1c(Sc2ccc(S(=O)(=O)N3CCCC3)cn2)nnc1-c1ccncc1 12634062 NAWPMNZGMOOHEC-UHFFFAOYSA-N 402.505 2.208 0 40 HEAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1C[C@H](C)O[C@H](C)C1 12654001 RIOMYFYSQXVYPC-IYOUNJFTSA-N 410.898 2.273 0 40 HEAB O=c1[nH]c2ccc(S(=O)(=O)NCc3ccc(CN4CCCCC4)cc3)cc2[nH]1 12768157 MNHFOXNSWRHIPL-UHFFFAOYSA-N 400.504 2.321 0 40 HEAB O=C(/C=C/c1nc2ccccc2o1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12948358 BWGZXSVMLXTZCZ-XTXLJPNXSA-N 419.437 2.352 0 40 HEAB CCNc1nnc(SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)s1 13405879 YUCVHKYMKSWHQW-ZDUSSCGKSA-N 405.505 2.355 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H]2OC(=O)C(Br)=C2Br)cc1 16310313 PPRDVZYDQNSBLF-JTQLQIEISA-N 411.071 2.158 0 40 HEAB NC(=O)C1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)CC1 18209806 AZJYNEIYCBNRIT-RISCZKNCSA-N 411.384 2.474 0 40 HEAB O=S(=O)(c1cc2c(cc1Cl)OCCO2)N1CCN(c2nccs2)CC1 19406343 DKNMXKMIRSRXKZ-UHFFFAOYSA-N 401.897 2.079 0 40 HEAB CCc1nn(C)c(C(=O)N2CCC[C@@H](C3=NS(=O)(=O)c4ccccc4N3)C2)c1C 19521007 LOBOJKIELZUXDZ-CQSZACIVSA-N 415.519 2.356 0 40 HEAB COc1ccc(CN2CCN(CCN3CCN4CCc5cccc(c54)C3=O)CC2)cc1 19555346 DIAZLFBXXZTKCP-UHFFFAOYSA-N 420.557 2.331 0 40 HEAB CNCc1cc(N(C)C)nc([C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)n1 19760633 NRXNDXCCFUUUKH-INIZCTEOSA-N 409.943 2.441 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1OC 20016107 PHIMJVGLYYNRKI-VIFPVBQESA-N 418.393 2.427 0 40 HEAB O=S(=O)(NCc1ccc(CN2CCOCC2)cc1)c1ccc2c(c1)OCCCO2 22358642 BNQQCQSSRHRLDP-UHFFFAOYSA-N 418.515 2.159 0 40 HEAB Cc1ccccc1OC[C@H](C)NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 22368232 CRCRGCHDPGHSTM-HNNXBMFYSA-N 420.487 2.073 0 40 HEAB CS(=O)(=O)Nc1cccc(C(=O)N2CCC[C@@H]2c2nnc3n2CCCCC3)c1 32332666 XLFGKZUUVYXPSP-MRXNPFEDSA-N 403.508 2.353 0 40 HEAB C[C@@H](Sc1nnc(-c2ccccc2F)n1N)C(=O)NC(=O)NC1CCCCC1 32950249 VONQKYAAHBIANA-LLVKDONJSA-N 406.487 2.437 0 40 HEAB CCOc1ccccc1CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 33085133 BVMFXHMDADFNGQ-UHFFFAOYSA-N 409.483 2.154 0 40 HEAB Nc1c(C(=O)NCc2ccccc2)nsc1C(=O)N1CCN(c2ccccn2)CC1 33171865 QSBLUZHGWOVDIX-UHFFFAOYSA-N 422.514 2.013 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)c1 35268858 NQZDEGJETNKKLF-UHFFFAOYSA-N 401.532 2.390 0 40 HEAB COc1ccccc1CCN1C(O)=c2ccccc2=N[C@]12C(=O)N(C)c1ccccc12 36360589 FDTIAQPTQMOKTL-VWLOTQADSA-N 413.477 2.326 0 40 HEAB CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3Cl)c2)CC1 36372497 APDONTCKDHZLHV-UHFFFAOYSA-N 407.923 2.206 0 40 HEAB CCCCN(C)S(=O)(=O)NCc1ccnc(OCc2ccc3c(c2)OCO3)c1 48343241 CWHOBVMOAYMWIH-UHFFFAOYSA-N 407.492 2.456 0 40 HEAB C[C@H](NC(=O)c1cccnc1)C(=O)N1Cc2ccccc2O[C@@]2(CCCN(C)CC2)C1 72395002 ONQPXDNLNZHGIJ-MHECFPHRSA-N 422.529 2.476 0 40 HEAB COc1ccc(C2(CNC(=O)Cn3nc(-c4ccco4)ccc3=O)CCOCC2)cc1 72402365 QWUSGQIPUWSMRR-UHFFFAOYSA-N 423.469 2.377 0 40 HEAB O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)c1cc(=O)[nH]c2ccccc12 89866615 SWZWOUQISFUUFW-LICLKQGHSA-N 420.450 2.389 0 40 HEAB O=C(C[C@@H](Cn1cnnn1)c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1 95474820 IRQDGPLJAZJOMO-KRWDZBQOSA-N 411.897 2.244 0 40 HEAB CC(C)NC(=O)NC[C@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O 96268998 ITWQMAASQWYHKA-YSIASYRMSA-N 403.479 2.412 0 40 HEAB biogenic,in-vitro CCS(=O)(=O)[C@@](Cl)(I)[C@@H](O)c1ccc(OC)cc1 96520206 PHHQVMCISIDMRU-QWRGUYRKSA-N 404.653 2.491 0 40 HEAB Cc1nc2[nH]cc(C(=O)Nc3ccc4c(c3)CN(Cc3ccccc3)C4)c(=O)n2n1 100788382 HCTDPDBUZONNDK-UHFFFAOYSA-N 400.442 2.494 0 40 HEAB COc1cccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 102081828 JRIJSVQXXXSODY-GYWCDFCBSA-N 411.454 2.253 0 40 HEAB COC(=O)[C@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccccc1)O[C@@H]2c1ccccc1 104271360 WXHWUFKLCLYPBR-VSQYNUGQSA-N 423.465 2.333 0 40 HEAB CC(C)c1cc(C(=O)N2CCC[C@H]([C@H]3Nc4ccccc4S(=O)(=O)N3)C2)[nH]n1 105777021 FTDAVGJVQCMGLQ-UGSOOPFHSA-N 403.508 2.115 0 40 HEAB Cc1ccccc1OC[C@@H](C)NC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 219244036 OMMOMVUJEUSHKL-MRXNPFEDSA-N 423.510 2.331 0 40 HEAB COc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCCCO)cc1OC 222728987 RRQDXJVAKHQLAC-KRWDZBQOSA-N 414.502 2.162 0 40 HEAB Cc1ccc(CN(CC(=O)NCCCN2CCc3ccccc32)S(C)(=O)=O)cc1 225040738 NNKSSOMSUKEVKQ-UHFFFAOYSA-N 415.559 2.326 0 40 HEAB CS(=O)(=O)N(CC(=O)NC[C@@H]1COc2ccccc2O1)c1ccccc1Cl 225243659 HUGPCOCSYREMKU-CYBMUJFWSA-N 410.879 2.062 0 40 HEAB CC(=O)N(C)[C@H]1CC2(CCN(C(=O)COc3c(C)cccc3C)CC2)OC[C@]1(C)O 257341454 ZKKFIICOHKVFCJ-UGKGYDQZSA-N 418.534 2.062 0 40 HEAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)NC[C@@H]1CCCO1 408587018 AWFODTCRNOCSER-AWEZNQCLSA-N 416.927 2.235 0 40 HEAB NC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1 408597209 UEMACXOEQDSNDI-FQEVSTJZSA-N 423.494 2.314 0 40 HEAB COc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)c(OC)c1C 409210457 KHUBVPNUJOEJJN-CIKBWMHTSA-N 420.487 2.344 0 40 HEAB C[C@H]1CN(c2ccc(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)cn2)C[C@@H](C)O1 508332128 LVFQBVNCRIDKMV-GASCZTMLSA-N 418.519 2.198 0 40 HEAB COCCN1C(=O)C[C@@H](CNC(=O)c2cc(Cl)ccn2)[C@@H]1c1cnn(C(C)C)c1 583615142 LFPIDSUWLBHBJD-IFXJQAMLSA-N 419.913 2.478 0 40 HEAB Cc1nc(C(=O)N2CCC3(CC2)NC(=O)[C@@H]2CN(Cc4ccccc4)C[C@@H]23)cs1 585106207 DOXDSIQSMDEWNE-MSOLQXFVSA-N 410.543 2.304 0 40 HEAB Nc1ncnc2c1ncn2CCC(=O)N(Cc1ccccc1)C[C@@H](O)c1ccco1 1587459085 PBVJKOCZQOSRHV-MRXNPFEDSA-N 406.446 2.154 0 40 HEAB Cn1c(=O)c2c(-c3ccc4c(c3)OCO4)c3c(nc2n(C)c1=O)-c1ccccc1[C@H]3O 780610 KCLNLDBPLQAPMG-HXUWFJFHSA-N 415.405 2.090 0 40 HEAB CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccccc2)sc(C)c1C 3362017 IRIPDLDVAVYIQH-UHFFFAOYSA-N 418.471 2.453 0 40 HEAB Cc1cc(C)c(C(=O)COC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)cc1C 3380566 GLMNAMCAHLQUMT-OAHLLOKOSA-N 414.483 2.465 0 40 HEAB Cc1ccc(N2C(=O)N[C@@H]3CCN(C(=O)CC4(CC(=O)O)CCCC4)[C@@H]3C2=O)cc1 4260684 NTUWRSHWIRLFMN-APWZRJJASA-N 413.474 2.446 0 40 HEAB biogenic,in-vitro CCOCCn1c(=O)c2c(nc3n(-c4ccc(C)c(Cl)c4)c(C)cn23)n(C)c1=O 4370415 KLJFXHOUADZNMQ-UHFFFAOYSA-N 415.881 2.445 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@@H]1c1ccccc1 4475006 QYPIZTSXXHCZMD-XYSGSMRZSA-N 405.479 2.193 0 40 HEAB COc1ccc(N2C[C@@H](NC(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1OC 4479835 DOOOVRVDGAGVOT-AWEZNQCLSA-N 413.430 2.402 0 40 HEAB CCc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(OC)c(OC)c4)c3n2)cc1 4518787 HMJGJZZKUONVKT-UHFFFAOYSA-N 419.441 2.454 0 40 HEAB C[C@H]1CN(C(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)C[C@H](C)O1 4524209 ZGXQWPUXUHXHGQ-HOTGVXAUSA-N 421.453 2.178 0 40 HEAB Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)C(=O)NC2CCCC2)C(C)C)o1 4895625 QJZCOBOWZPQJFJ-PKOBYXMFSA-N 419.522 2.220 0 40 HEAB C[C@H](OC(=O)Cn1cnc2ccccc2c1=O)C(=O)Nc1ccc(F)c(F)c1F 6545975 LUHQKOAAKIARMQ-JTQLQIEISA-N 405.332 2.384 0 40 HEAB C[C@H](NC(=O)c1ccc(OC[C@@H]2CCCO2)cc1)c1ccc(S(N)(=O)=O)cc1 6560396 KKAFKXSMWIXNPG-KSSFIOAISA-N 404.488 2.383 0 40 HEAB CCOCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1 6957806 OJOFSEGJZUOWCD-UHFFFAOYSA-N 404.532 2.463 0 40 HEAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](NC(C)=O)C(C)C)CC2)cc1 8389678 IDTZVZHXVJOVKL-OXQOHEQNSA-N 423.579 2.194 0 40 HEAB O=C1N=C(O)[C@@]2(Cc3ccccc3N3CCOC[C@@H]32)C(=O)N1c1ccc2c(c1)OCO2 8695445 VBSJTKKSKXYAHT-GCJKJVERSA-N 421.409 2.286 0 40 HEAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@@H](C(C)=O)[C@@H]3C2=O)cc1 9168113 QDCIHBJRANKPES-IVAOSVALSA-N 417.421 2.080 0 40 HEAB Cc1sc2ncn(CC(=O)NC(N)=O)c(=O)c2c1-c1ccc(Br)cc1 11990621 QDJBIQFZLNEDDG-UHFFFAOYSA-N 421.276 2.391 0 40 HEAB CCCn1c(N)c(C(=O)CSc2ncc(-c3ccc(F)cc3)[nH]2)c(=O)[nH]c1=O 12520567 XUQZSCOVNSTPED-UHFFFAOYSA-N 403.439 2.033 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)OC(=O)Cc1nn(C)c(=O)c2ccccc12 12855292 GHMSOEBDYNJHEW-LSDHHAIUSA-N 405.454 2.386 0 40 HEAB CN(Cc1cnn(Cc2ccccc2)c1)CN1C(=O)N[C@H](Cc2ccccc2)C1=O 12936752 YBEXBFQFNPPOMI-OAQYLSRUSA-N 403.486 2.484 0 40 HEAB CCN(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1ccc(F)cc1 16678301 OHLDLDKTGUPESL-UHFFFAOYSA-N 423.485 2.324 0 40 HEAB COc1cn2c(cc1=O)C(=O)N(CCNC(=O)c1ccc(-c3ccccc3)cc1)CC2 16986851 PXVBUWXVYUCMET-UHFFFAOYSA-N 417.465 2.410 0 40 HEAB CC(=O)NCc1ccc([C@H]2CN(C(=O)c3cc(C4CC4)on3)C[C@@H]2C(=O)N(C)C)cc1 19698780 LAULRODCNUDHIB-MOPGFXCFSA-N 424.501 2.132 0 40 HEAB Cc1nonc1NC(=O)CNc1ccc(-c2csc(N3CCOCC3)n2)cc1 19715442 HRKSWIVLWXPDJY-UHFFFAOYSA-N 400.464 2.389 0 40 HEAB CNC(=O)c1cnc(C)nc1CC1CCN(C(=O)COc2ccccc2OC)CC1 19756974 BHBHTXYFOVXQHV-UHFFFAOYSA-N 412.490 2.013 0 40 HEAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(C(=O)O)cc2)S(=O)(=O)N(C)C)c1 20244976 MLXUUWCESFWAHI-UHFFFAOYSA-N 405.476 2.253 0 40 HEAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2cccc(OCC(N)=O)c2)CC1=O 30923013 QOAIYGHOIHDYBH-GFCCVEGCSA-N 417.849 2.204 0 40 HEAB Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)ccc21 32089684 QGQPJBFULALTFK-UHFFFAOYSA-N 415.471 2.097 0 40 HEAB CCN(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1 39986822 DXXWHSPIQLGILF-UHFFFAOYSA-N 420.531 2.382 0 40 HEAB C[C@]1(c2cccc(NC(=O)CCc3nnc(-c4ccccc4)o3)c2)NC(=O)NC1=O 40111149 MZSPMMAKWXVPIJ-OAQYLSRUSA-N 405.414 2.363 0 40 HEAB CN(C)S(=O)(=O)c1ccc(CN2C(=O)N[C@](C)(c3cc4ccccc4o3)C2=O)o1 40116518 HORNCFKEVQETHT-LJQANCHMSA-N 417.443 2.243 0 40 HEAB COc1ccc(CCNC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(c5ccccc5)C(=O)[C@@H]24)O3)cc1 42712304 GJVZWJXNHADXCC-JCUDRXCFSA-N 404.466 2.341 0 40 HEAB COc1cccc(-c2cc(C(=O)N3CC(c4nc(-c5cnccn5)no4)C3)[nH]n2)c1 49485019 GOSGBAQTYXVDQO-UHFFFAOYSA-N 403.402 2.165 0 40 HEAB O=S(=O)(Nc1ccccc1OCc1cscn1)c1cccc(-n2cnnn2)c1 58162153 MTCXIUZMGCATAN-UHFFFAOYSA-N 414.472 2.499 0 40 HEAB O=C(O)c1cccc(S(=O)(=O)Nc2ccc(N3CCSCC3)c(C(=O)O)c2)c1 58163578 PJXFPLNMFOMCBC-UHFFFAOYSA-N 422.484 2.437 0 40 HEAB COC(=O)c1ccc(NC(=O)C(=O)NC[C@@H](O)c2ccc(C(F)(F)F)cc2)cc1 70640255 JPQATBDPLXAGNX-OAHLLOKOSA-N 410.348 2.280 0 40 HEAB CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1 96279698 DKEGVEPILINOFB-GOSISDBHSA-N 411.458 2.158 0 40 HEAB COc1ccc(S(=O)(=O)NCCSC2CCCC2)cc1N1C(=O)CCC1=O 225348450 PDWHNGASADKYGG-UHFFFAOYSA-N 412.533 2.303 0 40 HEAB CCOc1cc(C(=O)OC)cc(NC(=O)c2cc3c(=O)[nH]c(C)cn3n2)c1OCC 669621346 RIRXLWNXKPNKAZ-UHFFFAOYSA-N 414.418 2.167 0 40 HEAB O=C(Nc1cccc(F)c1)N1CCN2C(=O)OC3(CCN(C(=O)C4CC4)CC3)[C@@H]2C1 1549163044 ZYQXLHQISPRWHG-KRWDZBQOSA-N 416.453 2.265 0 40 HEAB Cn1c(=O)c2c(nc(SCc3ccccn3)n2Cc2ccc(F)cc2)n(C)c1=O 798910 DSHQQPJNSNQYRU-UHFFFAOYSA-N 411.462 2.308 0 40 HEAB COC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N2CCc3cc4c(cc3[C@H]12)OCO4 1562618 HPTPTUZAMJLCMK-VQTJNVASSA-N 411.410 2.442 0 40 HEAB COc1ccc(CNC(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)cc1OC 3490929 BVQQWAUGVCPLLL-IBGZPJMESA-N 424.494 2.462 0 40 HEAB CCOCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cccc(Cl)c2)n(C)c1=O 4249466 WZZVMAIENFBOOR-ZDUSSCGKSA-N 417.897 2.374 0 40 HEAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N3CCCCC3)cc2c1 4537597 UJUIIYYTMDENOF-LJQANCHMSA-N 412.494 2.135 0 40 HEAB COCCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(C)cc1C 4848289 FNHXFXQUVXABKD-UHFFFAOYSA-N 412.490 2.213 0 40 HEAB COc1ccc(NC(=O)CSc2nc(=O)n(CCCN(C)C)c3c2CCC3)cc1 4851770 DDBPTVRGECOEMV-UHFFFAOYSA-N 416.547 2.423 0 40 HEAB COc1ccc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccccc2Cl)cc1 4992840 PZXJDJTVFVUBIC-KRWDZBQOSA-N 401.850 2.318 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CNC(=O)C(=O)Nc2ccc(Cl)cc2)cc1 6350470 DARSVQYPGFOXRZ-UHFFFAOYSA-N 403.822 2.210 0 40 HEAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1ccccc1N1CCCC1 9154292 XTXXJTKWJPUYEJ-HSZRJFAPSA-N 420.469 2.455 0 40 HEAB Cc1csc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)n1 9261000 GPOYOZWQWCWSHY-UHFFFAOYSA-N 420.495 2.380 0 40 HEAB COc1ccccc1N1CCn2c1nc1c2c(=O)n(Cc2ccccc2F)c(=O)n1C 9293029 FZYHFSCHKSJXJF-UHFFFAOYSA-N 421.432 2.244 0 40 HEAB C[C@@H](Sc1nnc(-c2cccs2)n1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 10709794 UYVVESIFTPEETP-SNVBAGLBSA-N 423.545 2.310 0 40 HEAB CN1CCN(c2ncc(-c3cccnc3)c([C@@H]3CCCN(C(=O)C4CC4)C3)n2)CC1 12120588 QZBGJLIIZCODGP-LJQANCHMSA-N 406.534 2.406 0 40 HEAB O=C(CN1CCC[C@@](O)(Cn2cnc3ccccc32)C1)Nc1ccc2c(c1)OCO2 12129347 OONHEYIYHLRRHH-QFIPXVFZSA-N 408.458 2.231 0 40 HEAB O=C(O)[C@H]1CCCC[C@H]1C(=O)N[C@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 12136932 QMUQFKQGPNWQMN-IZPLOLCNSA-N 422.522 2.312 0 40 HEAB CCc1ncc(CN2CCC3(CC2)CN(C(=O)c2cccs2)NC(=O)O3)cn1 12276710 GXYSOAZIMFCISL-UHFFFAOYSA-N 401.492 2.232 0 40 HEAB Cc1ccn(CCC(=O)N2CCC[C@H](c3ncc(Cl)cc3S(C)(=O)=O)C2)n1 12365282 CMUKCWPZBLSTPE-AWEZNQCLSA-N 410.927 2.440 0 40 HEAB C[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)N1Cc2ccccc2OC[C@H]1CN(C)C 12366229 WVMMDXYKPSUQQZ-OXJNMPFZSA-N 413.493 2.224 0 40 HEAB CCOc1ccccc1NC(=O)COC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O 12602757 QSFDHXZBOOTZNJ-HUUCEWRRSA-N 402.447 2.132 0 40 HEAB NS(=O)(=O)c1ccc(CCC(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)cc1 12927360 SXTDEGQHLFNXFR-KRWDZBQOSA-N 415.515 2.144 0 40 HEAB NC(=O)[C@@H]1CC(C(=O)N2CCC(c3ccc(O)cc3)CC2)=NN1c1ccc(F)cc1 12982067 OQWANRFBSFERDY-FQEVSTJZSA-N 410.449 2.358 0 40 HEAB COC(=O)c1ccccc1NC(=O)c1cc(OC)c(OC)cc1N(C)S(C)(=O)=O 13582647 MBSIEEPGOCHHFJ-UHFFFAOYSA-N 422.459 2.139 0 40 HEAB Cc1cc(C)c(NC(=O)CNC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)c(C)c1 16278232 ZCYRZLPCIBZQSY-UHFFFAOYSA-N 412.421 2.323 0 40 HEAB COc1ccc(OC)c(-c2csc(NC(=O)[C@H]3CCCN3S(C)(=O)=O)n2)c1 16847866 KBLJAJXGCUJHBK-CQSZACIVSA-N 411.505 2.190 0 40 HEAB O=C1N=C(O)C2(C(=O)N1)[C@H](c1ccc(F)cc1)NC(=S)N[C@@H]2c1ccc(F)cc1 17968943 CKNSBQHSRAPRDG-OKILXGFUSA-N 416.409 2.418 0 40 HEAB COc1cc(C)ccc1OCC(=O)N[C@H]1CCCN(c2ncc3c(n2)CCOC3)C1 19134338 UABWKJTYDRYGGY-KRWDZBQOSA-N 412.490 2.030 0 40 HEAB CC(C)NC(=O)[C@H]1C[C@H](C2CCN(S(=O)(=O)c3cccc(F)c3)CC2)N(C)C1 19449780 LLHCUDZYNQBIEJ-QFBILLFUSA-N 411.543 2.071 0 40 HEAB CCCn1cc(S(=O)(=O)Nc2ccc(CN3C(=O)NC(C)(C)C3=O)cc2)c(C)n1 19526068 HACALYFXNZRCAY-UHFFFAOYSA-N 419.507 2.233 0 40 HEAB COCC(=O)Nc1ccc2cnn(CC3(O)CCN(C(=O)c4ccccc4)CC3)c2c1 19593039 AHDYGIRMISWQEG-UHFFFAOYSA-N 422.485 2.289 0 40 HEAB CNc1nc([C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)nc2c1CN(C)CC2 19710594 IVXFAYHFVWJAPY-OAHLLOKOSA-N 401.536 2.075 0 40 HEAB C[C@@H](CN1CCCCC1)NC(=O)c1cccn(CC(=O)Nc2ccc(F)cc2)c1=O 19750165 KYIIUNAMBHFWAP-INIZCTEOSA-N 414.481 2.230 0 40 HEAB COC(=O)c1cc(C)nc2c1c(=O)n(Cc1ccncc1)c(=O)n2-c1ccccc1 20345218 OFTJMIKUIRYCCL-UHFFFAOYSA-N 402.410 2.086 0 40 HEAB CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CCOCC3)nc2)c1 22232151 VOLZBZNQVLADAH-UHFFFAOYSA-N 418.519 2.247 0 40 HEAB CCOC(=O)N1CCN([C@@H](c2cccc(OC)c2)c2sc3ncnn3c2O)CC1 22609888 NLRHBTMLRUMJBH-HNNXBMFYSA-N 417.491 2.369 0 40 HEAB CN(CC(=O)Nc1ccc(NC(=O)NC2CC2)cc1)S(=O)(=O)c1ccccc1 25090448 OFZWVGGVETYIES-UHFFFAOYSA-N 402.476 2.230 0 40 HEAB CCOC(=O)c1ccc2nc(NC(=O)COc3ccc(-n4cnnn4)cc3)sc2c1 27912946 GVCHGXZCPRBHGX-UHFFFAOYSA-N 424.442 2.466 0 40 HEAB CCCc1cc(C(=O)OCC(=O)NCC(=O)Nc2ccccc2Br)[nH]n1 29834360 FMAJCZHPKZHDRW-UHFFFAOYSA-N 423.267 2.036 0 40 HEAB COC(=O)CCCNC(=O)N1CCc2nc[nH]c2[C@@H]1c1cc(OC)ccc1OC 32124511 VNENVYDQPMUVLC-IBGZPJMESA-N 402.451 2.037 0 40 HEAB biogenic CC(C)n1ncc2cc(NC(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)cnc21 32845048 OKXSEMFXKKERDB-OAQYLSRUSA-N 406.446 2.418 0 40 HEAB COc1ccc(COC[C@H](O)Cn2cnc3cc(OC)c(OC)cc3c2=O)cc1 32907340 HEOIDHPWGPFVRT-OAHLLOKOSA-N 400.431 2.000 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)N1CC(=O)N2CCc3ccccc3[C@H]2C1 36108761 FHMGGLKGLAQEEZ-MRXNPFEDSA-N 406.891 2.479 0 40 HEAB Cc1ccc(CN2C[C@H](C(=O)N3CCN(C(=O)c4ccccc4)CC3)CC2=O)cc1 49595340 VUYBFKBRNCVCND-OAQYLSRUSA-N 405.498 2.328 0 40 HEAB CCC[C@H](C)NC(=O)[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NCC)c2)C1 50736531 AWEKITHDFPXKLY-DOTOQJQBSA-N 409.552 2.142 0 40 HEAB CC(C)CCC(=O)N1CCN(C(=O)c2ccc(N3CCC[C@H](C(N)=O)C3)cc2)CC1 54139829 HYJXODVQJUOHIY-IBGZPJMESA-N 414.550 2.109 0 40 HEAB O=C1NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C(=O)N1C[C@H]1CCCO1 59417336 WLVKQBPVZAKBKQ-LJQANCHMSA-N 422.485 2.286 0 40 HEAB O=C(c1cccc(-n2cnnn2)c1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1 70655858 BWDJKGLYYQOCEX-UHFFFAOYSA-N 412.457 2.082 0 40 HEAB C[C@@]12CC[C@@H](C[C@@H]1C(=O)NCCCN1CCCC1=O)[C@]1(C2)NC(=O)c2ccccc2N1 72326956 YHUVQDRBQWYUNH-PXAYELCQSA-N 424.545 2.493 0 40 HEAB O=S(=O)(Cc1ccco1)C1CCN(S(=O)(=O)Cc2cc(F)ccc2F)CC1 96104141 PTYAIKXBYLGZSB-UHFFFAOYSA-N 419.471 2.467 0 40 HEAB COc1ccc(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@@H]2C(C)=O)cc1 100870436 JEZWCRRHSVSZFM-GTQFXVLESA-N 420.490 2.284 0 40 HEAB CCOc1cc(/C=c2/s/c(=C\C(=O)Nc3ccc(C)cc3)[nH]c2=O)ccc1OC 105626491 SMYVGFALHJIIBV-VVPWPQJISA-N 410.495 2.400 0 40 HEAB CCOc1cc(/C=c2/s/c(=C\C(=O)c3ccc(OC)cc3)[nH]c2=O)ccc1OC 105630461 XJBGKXWTVMBVPE-STLXZYOISA-N 411.479 2.345 0 40 HEAB COc1cccc(-c2noc(CNC(=O)CCCN3C(=O)c4ccccc4C3=O)n2)c1 219140356 UWCVICDACAOYKR-UHFFFAOYSA-N 420.425 2.438 0 40 HEAB Cc1csc(Nc2cccc([C@@H]3CN(S(=O)(=O)c4cn(C)cn4)CCO3)n2)n1 257262606 LMBLDGJPTKLEDM-AWEZNQCLSA-N 420.520 2.086 0 40 HEAB CC(=O)Nc1ccc(NC(=O)C(=O)NCC(=O)Nc2ccccc2C(F)(F)F)cc1 408552321 LWZHODHCJNRBDD-UHFFFAOYSA-N 422.363 2.357 0 40 HEAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc3c(cc2C)OCO3)C1=O 409236133 RHQXINIGGBHEJT-OVCLIPMQSA-N 409.398 2.264 0 40 HEAB O=C(NCC1CC1)c1nnc2n1CC[C@]1(CC2)CCN(C(=O)c2cccc(F)c2)C1 585106767 CSSOZCFKJCCDQL-QFIPXVFZSA-N 411.481 2.426 0 40 HEAB Cc1cc(C)c2cc(CN(CCO)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2c1 914608 BISQSEQBPMKVAK-UHFFFAOYSA-N 404.463 2.467 0 40 HEAB COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCCC[C@@H]1CCO 2106968 PFFAEGXDXRLPED-CYBMUJFWSA-N 419.478 2.147 0 40 HEAB biogenic COC(=O)c1ccc(CNC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1 3252235 GDSOHJGBVIRQJG-UHFFFAOYSA-N 401.390 2.435 0 40 HEAB CCOC(=O)c1c(NCC(=O)N2CCOCC2)sc2c1CC(C)(C)NC2(C)C 3278420 KRGJBWDDNHKIOW-UHFFFAOYSA-N 409.552 2.355 0 40 HEAB CCC(=O)N1CCc2cc(S(=O)(=O)NC[C@@H]3COc4ccccc4O3)ccc21 4969188 RITUQPJJRDCIAL-OAHLLOKOSA-N 402.472 2.104 0 40 HEAB CCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)n(CC)c2ccccc2c1=O 5909124 LJEGPHILJITDDO-UHFFFAOYSA-N 404.426 2.383 0 40 HEAB CN(C(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C1CCCCC1 6379129 PHHNLMMPDOUNQY-UHFFFAOYSA-N 416.927 2.295 0 40 HEAB Cc1sc2ncnc(N3CCC(C(=O)N[C@@]4(C)CCS(=O)(=O)C4)CC3)c2c1C 6654627 RYENQTYWFLZPOR-IBGZPJMESA-N 422.576 2.218 0 40 HEAB CC(C)c1ccc(-c2nnn(CC(=O)N3CCN(C(=O)c4ccco4)CC3)n2)cc1 6852734 MIWCNWRGVNBZPV-UHFFFAOYSA-N 408.462 2.041 0 40 HEAB CC[C@@H]1CCCCN1C(=O)CSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1 8584031 WPBYALHMNOIMKE-LLVKDONJSA-N 405.480 2.081 0 40 HEAB C[C@@H](OC(=O)CCCN1C(=O)CNC1=O)C(=O)Nc1cc(Cl)cc(Cl)c1 8719309 AOJAKCBMLIPFCG-SECBINFHSA-N 402.234 2.196 0 40 HEAB Cc1cccc(NC(=O)CNC(=O)CN2C(=O)N[C@](C)(CCC(C)C)C2=O)c1C 8886158 AZMRZVAZSBUMLN-OAQYLSRUSA-N 402.495 2.105 0 40 HEAB Cc1c(CC(=O)N2CCN(c3ncccn3)CC2)c(=O)oc2cc(O)c(Cl)cc12 9340976 RQQVGIVGRYZOTE-UHFFFAOYSA-N 414.849 2.142 0 40 HEAB C[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2 9390413 FFSXXNIMCKSSFZ-LBPRGKRZSA-N 418.833 2.411 0 40 HEAB COc1ccc(CCN2CC3=C(C2=O)[C@H](c2ccc(OC)c(OC)c2)NC(=O)N3)cc1 11665658 JBHQAEYGONRPSK-NRFANRHFSA-N 423.469 2.405 0 40 HEAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)NCc1ccc(N2CCOCC2)nc1 12225110 SMIKQVDBICNWQM-UHFFFAOYSA-N 416.865 2.186 0 40 HEAB CCc1cccc2c(CC(=O)N(CCN(C)C)[C@@H]3CCS(=O)(=O)C3)c(C)[nH]c12 12276674 FFAWJQMHQUMQJE-QGZVFWFLSA-N 405.564 2.159 0 40 HEAB CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)N1CCn2c1nc1ccccc12)C(C)C)C(=O)O 12664444 CQDIFMNXDMRGBC-JQFCIGGWSA-N 415.494 2.206 0 40 HEAB biogenic C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc(S(C)(=O)=O)cc1 12882111 QPIJGABXGNWMEL-CYBMUJFWSA-N 411.501 2.291 0 40 HEAB CCCNC(=O)NC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1 13164412 GPIUFRAJMXECSN-UHFFFAOYSA-N 410.452 2.090 0 40 HEAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCCN1CCCC1 13649172 RMMZDQAUWNJPOD-UHFFFAOYSA-N 401.532 2.484 0 40 HEAB C[C@@H](Oc1ccc(F)cc1)C(=O)N1CCN(c2ccc3nnc(C4CC4)n3n2)CC1 13701003 XWANAUYPVONOTO-CQSZACIVSA-N 410.453 2.257 0 40 HEAB COC(=O)c1ccccc1NC(=O)c1nn([C@H]2CCS(=O)(=O)C2)c2c1CCCC2 13735155 LOHCDHYLGYWSIM-ZDUSSCGKSA-N 417.487 2.160 0 40 HEAB O=C(Nc1cccc(F)c1)[C@H]1[C@H]2C=C[C@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@H]13)O2 15905625 WZFTUHXVMMWYQJ-PGVBMLAISA-N 408.385 2.480 0 40 HEAB CN(C)S(=O)(=O)N1CCNC(=O)[C@@H](Cc2ccccc2-c2ccc(F)c(F)c2)C1 19583737 MHLOJBLOTZWDND-INIZCTEOSA-N 423.485 2.029 0 40 HEAB CCOc1ccc(C(=O)C[C@]2(O)C(=O)N(CN3CCOCC3)c3ccccc32)cc1 19991172 SMXWFWYHOOVAPZ-HSZRJFAPSA-N 410.470 2.182 0 40 HEAB Cc1nn(-c2ncccn2)c2c1[C@@H](c1ccc(OCC(N)=O)cc1)SCC(O)=N2 20718610 OXNFLGBYADCIOB-QGZVFWFLSA-N 410.459 2.259 0 40 HEAB COC(=O)[C@@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccc(OC)c1OC)C(C)C 20762500 PEIDLQFGFLMYJF-WMZOPIPTSA-N 416.478 2.282 0 40 HEAB biogenic Cc1cc(NC(=O)C(=O)NC[C@@H](c2cccc3ccccc23)N2CCOCC2)no1 23107593 MKBVPNDHJQRQOG-IBGZPJMESA-N 408.458 2.264 0 40 HEAB CC(=O)c1ccccc1OCCN1CCN(S(=O)(=O)Cc2ccccc2)CC1 31593902 GMASBBXSCOHRGP-UHFFFAOYSA-N 402.516 2.416 0 40 HEAB COc1ccccc1[C@@H](CNC(=O)c1ccc(C)c(NS(C)(=O)=O)c1)N(C)C 32695528 LKHBXBGZRNBUBD-GOSISDBHSA-N 405.520 2.408 0 40 HEAB NC(=O)[C@H]1CCCCN1CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 32751443 UAQMERLALRIXIF-JOCHJYFZSA-N 420.557 2.260 0 40 HEAB COc1ccc(NC(=O)CN2C(=O)C(=O)N(Cc3cccs3)C2=O)cc1Cl 32814377 MHEUPSCPRDFAPR-UHFFFAOYSA-N 407.835 2.340 0 40 HEAB C[C@@H](Sc1nnc2n(C)c(=O)c3ccccc3n12)C(=O)NCCc1cccs1 32824119 OJBGGGMWAMDMCQ-GFCCVEGCSA-N 413.528 2.482 0 40 HEAB NS(=O)(=O)c1ccc(OCCOC(=O)c2ccc(N3CCCCC3=O)cc2)cc1 32824132 KSEVNGFFTQKUMD-UHFFFAOYSA-N 418.471 2.087 0 40 HEAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(C[C@H]2CCCO2)CC1)c1ccccc1 32987918 WVHCVSZRPIYTQO-DHIUTWEWSA-N 421.541 2.351 0 40 HEAB C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(C(=O)C(C)(C)C)CC3)c2C(N)=O)C1 35313305 DERCGPTZPUGBPO-CYBMUJFWSA-N 420.579 2.101 0 40 HEAB COCc1nn2c(C)c(C(=O)N3CCOCC3)nnc2c1-c1ccc(Cl)cc1 39963910 HBFFWEUFRPUWSJ-UHFFFAOYSA-N 401.854 2.372 0 40 HEAB COc1ccccc1[C@H](NC(=O)c1cc2c([nH]c1=O)CCCC2=O)c1nccn1C 40057680 APJOWMDVPPGUJB-IBGZPJMESA-N 406.442 2.155 0 40 HEAB CCOc1ccc(NC(=O)CN2CCCCCCC2=O)cc1S(=O)(=O)N(C)C 40119566 HHPVSJXFAPUUNB-UHFFFAOYSA-N 411.524 2.067 0 40 HEAB O=C(Cn1nc(-c2ccccc2)ccc1=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 40268694 LFWPCWVBBAVDIG-LJQANCHMSA-N 423.494 2.131 0 40 HEAB COc1cccc(NC(=O)[C@@H](c2ccccc2)N2CCC(NS(C)(=O)=O)CC2)c1 54146226 NXAHOLHLDXMOOH-HXUWFJFHSA-N 417.531 2.389 0 40 HEAB CCOC(=O)C1=C(CN2CCC(C(=O)Nc3ccccc3)CC2)NC(=O)N[C@@H]1CC 57679802 OETQHTQMGMTGEY-QGZVFWFLSA-N 414.506 2.246 0 40 HEAB Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)Nc3c[nH]ccc3=O)cc2)cc1 69440558 IYMUOBLJGZXRIW-UHFFFAOYSA-N 420.468 2.252 0 40 HEAB COCCn1nnn(-c2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)c1=O 77100143 HSXVWFZZLYNGBE-UHFFFAOYSA-N 423.351 2.226 0 40 HEAB Cc1noc(-c2ccc(N3CCC[C@@H](C(=O)Nc4ccc(C(N)=O)cc4)C3)nc2)n1 77200424 RGAFTBKOPCDQQO-MRXNPFEDSA-N 406.446 2.394 0 40 HEAB O=S(=O)(c1ccc2c(c1)CCCC2)N1CCCSC[C@@H]1CN1CCOCC1 90609271 APLJVIALUHRNGF-IBGZPJMESA-N 410.605 2.394 0 40 HEAB Cc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1S(=O)(=O)N1CCN(C)CC1 95482521 YZHZJDRSOXADST-QGZVFWFLSA-N 401.532 2.422 0 40 HEAB O=C(N[C@H]1CCCc2ccccc21)C1CCN(c2ccc(-n3cncn3)nn2)CC1 96124185 LEQDQLKVVPODOX-IBGZPJMESA-N 403.490 2.468 0 40 HEAB O=S(=O)(CC12C3[C@@H]4[C@H]1C1[C@@H]2[C@H]3C4(Br)C12OCCO2)c1ccccc1 102438021 MRBFUIJSQFBONF-CQOKAMNWSA-N 409.301 2.089 0 40 HEAB CC(C)(Cc1ccccc1)NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 224080318 MYLRDEQOJMUNDZ-UHFFFAOYSA-N 404.488 2.319 0 40 HEAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 224452030 ADFARYQSWKMYBJ-ZDUSSCGKSA-N 406.460 2.067 0 40 HEAB O=C(C1CC1)N1CCN(CC2CC2)[C@H](c2cn3c(N4CCOCC4)cccc3n2)C1 306124433 BPOCPTIYOHXNRK-FQEVSTJZSA-N 409.534 2.176 0 40 HEAB COC(=O)N1Cc2nnc(-c3cccnc3)n2C2(CCN(C(=O)CC(C)C)CC2)C1 306124767 BYUGDYKTLAGOAD-UHFFFAOYSA-N 412.494 2.286 0 40 HEAB COC[C@H](C)NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 408621312 RDWNRKHVZBYLCM-HNNXBMFYSA-N 422.503 2.050 0 40 HEAB NS(=O)(=O)c1ccc(CNC(=O)C2(Cc3cccc(F)c3)CCOCC2)s1 550253649 SRBJBYHDNDJMDL-UHFFFAOYSA-N 412.508 2.190 0 40 HEAB CN1CC[C@@H](N2CCC(NC(=O)Cc3coc(-c4ccc(Cl)cc4)n3)CC2)C1=O 556871049 RGMNFEMNRSBNHV-GOSISDBHSA-N 416.909 2.349 0 40 HEAB Cc1cc(C)nc(Nc2nccnc2C2CCN(C(=O)/C=C/c3cnc[nH]3)CC2)n1 585292010 WREDDIKDUOTBLM-ONEGZZNKSA-N 404.478 2.770 0 40 HEAB Cc1ccccc1[C@H]1C[C@H](C)N(C(=O)C2CCN(c3ccc4nnnn4n3)CC2)C1 606217807 YYCNULRSAZNHDC-WMZOPIPTSA-N 405.506 2.449 0 40 HEAB O=C(NC[C@H]1Cn2cc(-c3ccc4c(c3)OCCCO4)nc2CO1)c1cccnc1 1534646657 NZVIVTIGOWNMCC-KRWDZBQOSA-N 406.442 2.435 0 40 HEAB COCCN1CC[C@@]2(CCCN(C(=O)c3cn4cc(Cl)ccc4n3)CC2)C1=O 1565555163 UYWRAAXXPOMXKF-FQEVSTJZSA-N 404.898 2.479 0 40 HEAB Cc1nnc2ccc(N3C[C@H]4CN(C(=O)COc5ccccc5Cl)C[C@@H]4C3)nn12 1888904161 GRGXSDLBZPNDMW-GJZGRUSLSA-N 412.881 2.060 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 1378842 MGDBMZNVNMSZMN-MRXNPFEDSA-N 406.435 2.024 0 40 HEAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc(OC)c1C 2618646 YWBYYZQFLSEGFU-UHFFFAOYSA-N 410.517 2.220 0 40 HEAB Cn1cnnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3261415 GZRYBNKJBVMZDD-UHFFFAOYSA-N 401.414 2.401 0 40 HEAB CCOc1ccc(C(=O)Nc2c(N)nc(S[C@@H](CC)C(=O)OC)[nH]c2=O)cc1 5082068 BIVQOFSBUYBGPA-LBPRGKRZSA-N 406.464 2.047 0 40 HEAB Cc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(F)cc2)c(Cl)c1 6366129 YVUIPTXIYBFHNA-UHFFFAOYSA-N 414.842 2.248 0 40 HEAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Br)c1OCC(=O)O 6951148 BUDMKYOFBPHXQM-IZZDOVSWSA-N 413.224 2.224 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)Cc3ccccc3)CC2)cc1C 7340045 MDGZCMGZZRBQRA-UHFFFAOYSA-N 415.559 2.268 0 40 HEAB CN(CC(=O)Nc1cccc(F)c1)C(=O)CN(C)S(=O)(=O)/C=C/c1ccccc1 8305657 HRVTVYPHGXEWGA-VAWYXSNFSA-N 419.478 2.155 0 40 HEAB COc1ccc(C(N)=O)cc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C 8715486 TXEKDOTTXWXJQF-UHFFFAOYSA-N 411.439 2.338 0 40 HEAB O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 8991093 ALYKQAJYQFMCTF-FQEVSTJZSA-N 420.469 2.331 0 40 HEAB COc1ccc(C[C@H](NC(=O)CC[C@H]2NC(=O)NC2=O)c2ccc(OC)cc2)cc1 9315588 KSPGYFVETJZEGU-MOPGFXCFSA-N 411.458 2.092 0 40 HEAB CCOC(=O)N1CCN(C(=O)Cc2csc(NC(=O)c3ccccc3)n2)CC1 9627578 XDPRLCYZARUCDR-UHFFFAOYSA-N 402.476 2.239 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)c2ccc(=O)n(Cc3cccc(F)c3)n2)n1 11781393 HBHZMNPZKOTXFM-UHFFFAOYSA-N 416.434 2.245 0 40 HEAB CCc1ccc([C@H](CNS(=O)(=O)c2cccc(S(C)(=O)=O)c2)N(C)C)cc1 12855644 DCRDQEFFOCJEBE-IBGZPJMESA-N 410.561 2.234 0 40 HEAB CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@]12C(=O)Nc1ccc(F)cc12 13555230 KEWXVYRTNLKUQY-QFIPXVFZSA-N 422.368 2.296 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccc3c(c2)OCO3)cc1 13633379 OBKAVQKMGQRNDQ-UHFFFAOYSA-N 420.487 2.141 0 40 HEAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)NCCCn1ccnc1 16491258 OJLNVHQZWPPMCL-UHFFFAOYSA-N 404.536 2.413 0 40 HEAB COCCNC(=O)CN1[C@H]2CC[C@@H]1c1cnc3cc(-c4ccc(OC)cc4)nn3c1C2 19593468 XSFLOHXQOXSZBD-OXJNMPFZSA-N 421.501 2.229 0 40 HEAB Cc1ccc([C@@H](CNC(=O)c2sc3nc[nH]c(=O)c3c2C)N2CCOCC2)cc1 19717831 PQFNRMVKJSUPEZ-MRXNPFEDSA-N 412.515 2.405 0 40 HEAB COCC(=O)N1CCC[C@H]1c1nc(C)c2c(n1)N(Cc1ccccc1OC)C(=O)C2 19739836 PKNJINQUUQDWQQ-KRWDZBQOSA-N 410.474 2.193 0 40 HEAB CC[C@@H](CO)Nc1nc2nnnn2c2sc3c(c12)CCN(Cc1ccccc1)C3 20533196 QTHMATYTVUYBNT-AWEZNQCLSA-N 409.519 2.475 0 40 HEAB Cc1cc(F)ccc1S(=O)(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1 22851198 YWRYYBSCBFKZSF-QGZVFWFLSA-N 422.478 2.215 0 40 HEAB C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1 23511981 IUCZYHRHJXSRNG-STQMWFEESA-N 416.927 2.252 0 40 HEAB O=C([C@@H]1CC(=O)N(c2ccccc2Br)C1)N1CCC2(CC1)OCCO2 24999175 RMXORXVPKFOULQ-CYBMUJFWSA-N 409.280 2.168 0 40 HEAB COc1ccccc1OCC(=O)N(Cc1cccc(F)c1)[C@@H]1CCS(=O)(=O)C1 28228653 UTZVUSAKCSIIEP-QGZVFWFLSA-N 407.463 2.429 0 40 HEAB COc1cc(CNC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccn1 32795063 FVQMCEQVMVOWJB-UHFFFAOYSA-N 418.519 2.264 0 40 HEAB O=C(NCCn1ncc2c(N3CCCC3)ncnc21)C1(c2ccccc2)CCOCC1 35590547 ZRYILOKIHOXFJE-UHFFFAOYSA-N 420.517 2.291 0 40 HEAB Cn1cc([C@@H](C(=O)O)N2CCN(Cc3ccncc3)CC2)c2cc(C(=O)O)ccc21 36357526 DWJXLAFMIGPCSG-FQEVSTJZSA-N 408.458 2.215 0 40 HEAB COc1cc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(=O)[nH]n2)ccc1OC(F)F 36364950 MGMWYGTVHULTKC-LLVKDONJSA-N 417.372 2.348 0 40 HEAB CC(C)(C)c1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2NCc2ccccn2)cc1 36594896 QJUZNQGYDZACPN-RBUKOAKNSA-N 422.572 2.108 0 40 HEAB CCn1cc(-c2nnc(SCC(=O)Nc3ccc(OC)c(OC)c3)n2C)cn1 36631385 RPRGTXUCPBJUCY-UHFFFAOYSA-N 402.480 2.447 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc4cc(C)ccc4[nH]3)CC2)cc1 38489498 BTJNOMQMHOWHLX-UHFFFAOYSA-N 413.503 2.341 0 40 HEAB O=C([C@H]1CCN(c2ccccc2Br)C1=O)N1CCN2CCCC[C@@H]2C1 65475254 KNNBOSIAGUCNBE-HUUCEWRRSA-N 406.324 2.499 0 40 HEAB COc1ccc2c(c1)O[C@]1(CCC(=O)N([C@H](C)C(=O)N3CCCC3)CC1)CC2=O 72327700 ZRCWDTDQCVJVDF-QRQCRPRQSA-N 400.475 2.423 0 40 HEAB CCN(C[C@@H](O)COc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccc(C)cc1 95117083 ZAFRVEMPSVMPFC-GOSISDBHSA-N 406.504 2.404 0 40 HEAB CCCS(=O)(=O)Nc1ccc(S(=O)(=O)NCCCOCC(C)C)c(OC)c1 95445224 LIYYNRHLMKDBQC-UHFFFAOYSA-N 422.569 2.188 0 40 HEAB COc1ccc(NC(=O)CC[C@@H]2NC(=O)N(CCc3c[nH]c4ccccc34)C2=O)cn1 96223553 SOCKDSQDUNIPCT-SFHVURJKSA-N 421.457 2.453 0 40 HEAB CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@H]1c1ccc(Br)cc1 101500960 SVWNAHJLXUPRJU-ZDUSSCGKSA-N 422.231 2.152 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]21)Nc1ccc(Cl)cc1 101999609 CMKVAKQBVKWPIB-HOTGVXAUSA-N 401.785 2.411 0 40 HEAB CCOC(=O)c1cccc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4cc(C)on4)C[C@@]34C=C[C@H]2O4)c1 108234296 BHVPIWQSEUYNDZ-KLSTYFJDSA-N 423.425 2.085 0 40 HEAB COc1ccccc1CNC(=O)[C@H](C)N(c1cc(C)ccc1OC)S(C)(=O)=O 220332128 LBQBVSJADSLLNG-HNNXBMFYSA-N 406.504 2.483 0 40 HEAB CS(=O)(=O)N(CCCC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1F 222655783 RPNITDYLUZPXRA-UHFFFAOYSA-N 408.451 2.417 0 40 HEAB Cc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C 222712615 OYPREFNZMAZNOC-UHFFFAOYSA-N 418.515 2.366 0 40 HEAB O=S(=O)(NC[C@](O)(c1ccco1)c1cccs1)c1ccc2c(c1)OCCO2 225589869 KVCFQRUDKMZTNB-SFHVURJKSA-N 407.469 2.327 0 40 HEAB COc1ccc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)c(OC)c1OC 225680154 ABQGKDGWENUTGZ-UHFFFAOYSA-N 424.500 2.104 0 40 HEAB O=C(NCc1nnc2ccc(-c3cccs3)nn12)c1n[nH]c(=O)c2ccccc12 225764062 SHGQAHFVNSCMSP-UHFFFAOYSA-N 403.427 2.019 0 40 HEAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc2c1OCO2 409098705 OUJQECYLOBUNQR-VIZOYTHASA-N 409.398 2.264 0 40 HEAB Cc1nnc(N2CCN(C(=O)[C@@H](NC(=O)CC(C)C)c3ccccc3)CC2)s1 1596815891 PNGPRCGKNQFCAS-SFHVURJKSA-N 401.536 2.399 0 40 HEAB C=CC(=O)N1CCC(C(=O)NCc2ccc(C(=O)OC)nc2)(c2ccccc2)CC1 1629251990 VFLZBGMHAFBDRH-UHFFFAOYSA-N 407.470 2.231 0 40 HEAB O=S(=O)(c1cccc2nsnc12)N1C[C@@H]2[C@@H](CCC[C@@]2(O)c2cccnc2)C1 2038041780 HVUAMTMTEXOMDL-ZBQZNYHESA-N 416.528 2.395 0 40 HEAB CCc1cccc(CC)c1NC(=O)Cn1nnc(-c2ccccc2-n2cnnn2)n1 1350794 ZUBNIWPVJUUYFH-UHFFFAOYSA-N 403.450 2.079 0 40 HEAB COC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 2188052 VISYCZKNBDBQFW-LJQANCHMSA-N 409.442 2.295 0 40 HEAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(OC)c(OC)c3)n2N)c1 2445672 UOJYXODIPFKHHQ-UHFFFAOYSA-N 415.475 2.416 0 40 HEAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(Cl)cn1 2655353 NWXCYAHKQUTANH-UHFFFAOYSA-N 423.878 2.315 0 40 HEAB CNC(=O)COC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl 3320375 SBFXTLDJZSIWFF-UHFFFAOYSA-N 414.842 2.207 0 40 HEAB COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)n2C 4000385 CYXOOPGUIBKWAZ-ROUUACIJSA-N 403.479 2.167 0 40 HEAB biogenic O=C(O)CCc1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)[nH]c1=O 4317154 FTLGGHKFFDSEAM-UHFFFAOYSA-N 403.247 2.220 0 40 HEAB CC(=O)N[C@H](Cc1cccc(C)c1)C(=O)NC1CCN(C(=O)c2ccccc2)CC1 4897662 HQGHSQOMGZGEAD-JOCHJYFZSA-N 407.514 2.463 0 40 HEAB Cc1cc(N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)n2ncnc2n1 4898099 PPSLYYPBSWUMMB-UHFFFAOYSA-N 423.496 2.137 0 40 HEAB COc1ccc(C(=O)OCC(=O)N2CCN(c3ccccc3OC)CC2)cc1F 7104456 AHJOFQHMHXJARO-UHFFFAOYSA-N 402.422 2.349 0 40 HEAB O=C(NC[C@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1cccc(Cl)c1 9806022 SRAHXYHYXXMFCC-MRXNPFEDSA-N 421.906 2.248 0 40 HEAB O=CN1CCN(C(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)CC1 10284039 GDBRTXGQLKOKLX-HSZRJFAPSA-N 423.538 2.418 0 40 HEAB CN1CC[C@@]2(CCC1=O)CN(CC(=O)N1CCCCCC1)C(=O)c1ccccc1O2 12086693 OOXLHASNOMSRSS-QHCPKHFHSA-N 413.518 2.305 0 40 HEAB O=C(CCNS(=O)(=O)c1ccccc1F)OCc1nc(-c2ccccc2)no1 12997217 OPNZIDJKVOPZEA-UHFFFAOYSA-N 405.407 2.288 0 40 HEAB CC(=O)N1CCc2c(nc([C@H]3CCCN3C(=O)[C@@H](C)Oc3ccc(C)cc3)[nH]c2=O)C1 19210870 MMOXUEXSYGXIQB-FOIQADDNSA-N 424.501 2.114 0 40 HEAB CCC(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)COc3ccccc3)[nH]c2=O)C1 19499109 NERPTQZQXGABMS-IBGZPJMESA-N 424.501 2.197 0 40 HEAB CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN2S(=O)(=O)c2cn(C)cn2)n1 19689953 GGROJRRGFRUJAA-QGZVFWFLSA-N 412.519 2.469 0 40 HEAB CN1CCC(C(=O)N2CCC[C@H]2c2nnc3n2CCN(C(=O)OC(C)(C)C)C3)CC1 19707843 ABBZJLHRSJQGHL-INIZCTEOSA-N 418.542 2.034 0 40 HEAB CNc1cc(CN(C)CC(=O)N2CCCc3ccccc32)nc([C@@H]2CCCNC2)n1 19709573 VZIRFKIFQJGZTF-GOSISDBHSA-N 408.550 2.397 0 40 HEAB CN1C(=O)Cc2cc(S(=O)(=O)NCCc3csc(-c4cccnc4)n3)ccc21 19942471 HDPDGGPQBYIZQN-UHFFFAOYSA-N 414.512 2.245 0 40 HEAB COc1ccc(CN(C)C(=O)CN(c2ccccc2OC)S(C)(=O)=O)cc1OC 20039022 DBANKACSRIOVOO-UHFFFAOYSA-N 422.503 2.137 0 40 HEAB CN1C[C@@H](NC(=O)COc2ccccc2)C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1 20464368 VJQCRKJUZACTID-RDJZCZTQSA-N 422.441 2.406 0 40 HEAB biogenic,in-vitro CC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1 23039569 YZOUHUJJEAVYQP-UHFFFAOYSA-N 401.488 2.078 0 40 HEAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O 23873329 AIKMYTZBSHWPOL-QHCPKHFHSA-N 417.469 2.298 0 40 HEAB COc1ccc(-c2csc(NC(=O)[C@@H]3CCCN3S(C)(=O)=O)n2)c(OC)c1 25319817 GUQBXUXCNSGURF-AWEZNQCLSA-N 411.505 2.190 0 40 HEAB O=C(NC[C@@H]1CCCO1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 26113041 AHXFJWZMNAGWAQ-PXNSSMCTSA-N 416.499 2.079 0 40 HEAB CCOc1ccc(C(=O)Cn2cccc3c(=O)n(Cc4cccnc4)c(=O)nc2-3)cc1 32615759 HLTQSOVEJSGCPK-UHFFFAOYSA-N 416.437 2.235 0 40 HEAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)NCc1ccccc1Cn1ccnc1 40023588 RMSUPZCADIPMRW-UHFFFAOYSA-N 409.490 2.192 0 40 HEAB CN(C(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)c1ccccc1 40477991 DKLZSCYJEYCIEG-UHFFFAOYSA-N 408.849 2.353 0 40 HEAB COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C4)C2=O)cc1 108453980 LMEUFYHGZVSXGN-JPLJXNOCSA-N 411.502 2.267 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)n2cc(C(=O)OC)c3ccccc32)ccc1OC 222609553 HVHORXOPKGRRJW-UHFFFAOYSA-N 402.428 2.033 0 40 HEAB Cc1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)cc1C 225243490 PLSBTCKZZCAZFZ-QGZVFWFLSA-N 404.488 2.026 0 40 HEAB Cc1ccccc1N(CCCC(=O)NC[C@@H]1COc2ccccc2O1)S(C)(=O)=O 225276396 AAYNQTMXQWKBKV-QGZVFWFLSA-N 418.515 2.497 0 40 HEAB O=C(c1cccc(F)c1)N1CCC(O)(c2csc(CN3CCOCC3)n2)CC1 225468920 PSKNAEFWUQFYQM-UHFFFAOYSA-N 405.495 2.238 0 40 HEAB biogenic,in-vitro CC(=O)N1CCCN(C(=O)[C@H]2C[C@H]3CC[C@H]2C[C@]32NC(=O)c3ccccc3O2)CC1 247947863 PKJGNLOKRCDANF-QNTYUMOHSA-N 411.502 2.022 0 40 HEAB O=C(CC1(O)CCCCC1)N1CCC2(CC1)C[C@@H](O)[C@H](c1ccccc1)NC2=O 257213562 CICLGHBJRPGXLX-QUCCMNQESA-N 400.519 2.303 0 40 HEAB CNC(=O)Cc1c(C)nc([C@@H]2CCCN(C(=O)Cc3cccc(OC)c3)C2)nc1C 257231349 GGHCBYBIMCVYNM-GOSISDBHSA-N 410.518 2.339 0 40 HEAB CC(C)c1ncc2c(n1)C1(CCN(C(=O)c3ccco3)CC1)CN(C)S2(=O)=O 306140698 VBEFOHTUXHGAER-UHFFFAOYSA-N 404.492 2.001 0 40 HEAB C[C@H](O)[C@@](C)(CNC(=O)NC[C@H](N1CCOCC1)C(F)(F)F)Cc1ccccc1 511637745 BXUJDRHSSLZZJE-VDZJLULYSA-N 417.472 2.179 0 40 HEAB CCn1cnc2c(N3C[C@@H]4CN(C(=O)Nc5ccc(OC)cc5)C[C@H]4C3)ncnc21 1888930290 MKFFQJBTBBRFAZ-HUUCEWRRSA-N 407.478 2.455 0 40 HEAB CCCc1nc2ccccc2n1CC(=O)N(C)C[C@]1(O)CCCN(c2cnccn2)C1 2037880211 RSWDHKVROOIJAK-HSZRJFAPSA-N 422.533 2.269 0 40 HEAB COc1ccc(-n2nnnc2SCC(=O)Nc2cc(OC)cc(OC)c2)cc1 780994 OFLFHKAWFNTXSM-UHFFFAOYSA-N 401.448 2.419 0 40 HEAB CCOC(=O)c1noc(C)c1C(=O)Nc1ccc(I)cn1 1398337 CTGADHMEWAPYNV-UHFFFAOYSA-N 401.160 2.412 0 40 HEAB CC1(C)Cc2sc3c(=O)n(CCc4ccccc4)c(=O)n(CC(=O)O)c3c2CO1 6760607 BSVQLRBIMCUXNQ-UHFFFAOYSA-N 414.483 2.403 0 40 HEAB COc1ccc(-c2noc(CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)n2)cc1 8189064 PBSOYGLBCMNTDQ-OAQYLSRUSA-N 406.398 2.475 0 40 HEAB CNC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 8192997 QIQWJFFGLLNKHU-UHFFFAOYSA-N 419.478 2.225 0 40 HEAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(Cc3ccccc3)C2=O)cc1 9320727 KQVARFFOORJRQD-SFHVURJKSA-N 407.348 2.436 0 40 HEAB O=C(NCc1nnnn1-c1ccc(F)cc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 9571068 WJQSTGNKNZVTCK-LBPRGKRZSA-N 414.828 2.124 0 40 HEAB CN(Cc1nc2c3ccccc3[nH]c(=O)n2n1)S(=O)(=O)c1ccc(Cl)cc1 9576509 GRNKNJRGGDXBOL-UHFFFAOYSA-N 403.851 2.045 0 40 HEAB O=C(Cc1cccs1)NCCn1ncc2c(=O)n(Cc3ccc(F)cc3)cnc21 12071763 MGRJXODZCHLIBT-UHFFFAOYSA-N 411.462 2.201 0 40 HEAB COc1ccc2c(c1)NC1(CCN(C(=O)Cc3ccc(F)cc3)CC1)NS2(=O)=O 12142599 KGSCPSQLGHEOII-UHFFFAOYSA-N 419.478 2.100 0 40 HEAB Cc1cccc(NC(=O)CNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1C 12757821 WGYRXOFQTXKLFH-UHFFFAOYSA-N 415.515 2.456 0 40 HEAB O=C(CCN1C(=O)NC2(CCCCCC2)C1=O)NC(=O)Nc1ccc2c(c1)OCO2 12813864 VZBGOBYSTAJZFG-UHFFFAOYSA-N 416.434 2.098 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2ccc(C(=O)c3ccccc3)cc2)NC(=O)NC1 12980457 KTXOINHFAGHTEH-UHFFFAOYSA-N 408.410 2.204 0 40 HEAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CCc2nc(-c3ccsc3)no2)C1=O 12984210 BAZFQCCCACZMSQ-IBGZPJMESA-N 411.443 2.229 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)OC)c2)ccc1OC 13681155 ZCUYGSFRQVNGKC-UHFFFAOYSA-N 412.851 2.296 0 40 HEAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NCCCCOc1ccc(Cl)cc1 17643161 RNTDQXCOTLQXNV-UHFFFAOYSA-N 401.850 2.319 0 40 HEAB Cc1cc(C)n(-c2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)n2N)n1 18805068 DYCAXPCQOYTHCN-UHFFFAOYSA-N 409.422 2.127 0 40 HEAB CCN(CC)CC(=O)N1CCC(c2nc(-c3ccc(OC)cc3)c(C(N)=O)[nH]2)CC1 19696945 WDSMEDRYKIBUDP-UHFFFAOYSA-N 413.522 2.232 0 40 HEAB Nc1nc(C2CCN(C(=O)Cc3ccccc3)CC2)ccc1C(=O)N1CCOCC1 19754352 NWSIVUOMSVCLJT-UHFFFAOYSA-N 408.502 2.085 0 40 HEAB COC(=O)C1=C(CN2CCCCCC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 26455898 BVDXLXKEEVSGNH-IBGZPJMESA-N 403.479 2.361 0 40 HEAB COc1cccc(OCc2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)o2)c1 28226570 MCOFNJHVLOHYSG-UHFFFAOYSA-N 416.455 2.445 0 40 HEAB COc1ccc(CN2CCN(c3ccc(S(=O)(=O)NC(C)C)cn3)CC2)cc1 32869650 UWHCJKYYCBWMEJ-UHFFFAOYSA-N 404.536 2.099 0 40 HEAB COC(=O)[C@H](C)OC(=O)C1CCN(S(=O)(=O)c2cccc3cc(C)cnc23)CC1 32899313 ZWDWSZCSADZKHR-AWEZNQCLSA-N 420.487 2.049 0 40 HEAB C[C@H]1CCCN(Cc2ccccc2CNC(=O)Cn2nnc3ccccc3c2=O)C1 32930731 RCVLKBVDVNZVMF-KRWDZBQOSA-N 405.502 2.340 0 40 HEAB O=C(CN1CCN(C(=O)c2sc3ncccc3c2-n2cccc2)CC1)N1CCCC1 33298026 DYEKZPBWZABLFK-UHFFFAOYSA-N 423.542 2.467 0 40 HEAB C[C@@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1 35268853 GJDIDMARLQIABW-WBVHZDCISA-N 413.971 2.341 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1OC 35598304 HLFQNHYMCLWLTC-UHFFFAOYSA-N 416.503 2.087 0 40 HEAB CCn1c(CNC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc2ccccc21 36398136 GZUCBLFOAWTQJW-OAHLLOKOSA-N 420.469 2.497 0 40 HEAB CCCCN(C(=O)Cc1ccc(-n2cccn2)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O 40129484 AWQNOHOJMFWBPA-UHFFFAOYSA-N 424.505 2.090 0 40 HEAB O=C(NC[C@H]1CCS(=O)(=O)C1)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 43380271 YOFTUJPOYONUCU-LLVKDONJSA-N 409.489 2.138 0 40 HEAB Cc1ccc(CCCNC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1 44839478 NETSLSNCODFYQR-UHFFFAOYSA-N 407.511 2.496 0 40 HEAB COc1ccc(C(=O)NCCNC(=O)c2nc(N3CCCCC3)ncc2Cl)cc1 48290295 SPQBLYCTLAEMDU-UHFFFAOYSA-N 417.897 2.289 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)c2cccn(C)c2=O)cc1 49486669 NPBPMUNWEKAOFU-QGZVFWFLSA-N 417.531 2.057 0 40 HEAB COC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@@H]1c1ccccc1 57414274 QIYAAPVJXXHCJI-OAQYLSRUSA-N 424.476 2.429 0 40 HEAB CS(=O)(=O)N1CCC[C@@H](C(=O)NC2(c3ccc(Br)cc3)CC2)C1 58418884 IVMZAJAEOJSTFA-GFCCVEGCSA-N 401.326 2.226 0 40 HEAB COc1cccc2cc(C(=O)N3CCN(c4ccc(-n5ccnc5)nn4)CC3)oc12 70641092 CNCKGZHFOYPYLK-UHFFFAOYSA-N 404.430 2.380 0 40 HEAB COc1ccc(NC(=O)CNC(=O)N2CCN(c3cccc(Cl)c3)CC2)cn1 72401409 IIBUOFQHMXYNRS-UHFFFAOYSA-N 403.870 2.214 0 40 HEAB COC(=O)c1sccc1NC(=O)C[C@@H](CN(C)Cc1c(C)nn(C)c1C)C(=O)O 72403301 FHNVEXLLNBCOOK-ZDUSSCGKSA-N 422.507 2.046 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc4c3ccn4C)CC2)cc1 79477262 ALOISXMQUIZPKF-UHFFFAOYSA-N 413.499 2.334 0 40 HEAB Cc1nc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)ccc1[C@H](C)O 95456468 SLADKQVXBUFBOV-ZDUSSCGKSA-N 407.492 2.059 0 40 HEAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCN(c3ccccc3)CC1)C=C2 96115887 ISHDCSJUJIHUOH-UHFFFAOYSA-N 421.497 2.408 0 40 HEAB biogenic O=C(NCCc1ccc(Cl)cc1)C1CCN(c2ccc(-n3cncn3)nn2)CC1 96124180 RNOYWQIIBROJIU-UHFFFAOYSA-N 411.897 2.286 0 40 HEAB CC(C)NC(=O)N1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(CC3CC3)[C@H]2CC1 96145897 KQEAAFKYBPIPAH-IRXDYDNUSA-N 407.536 2.431 0 40 HEAB CC(C)NC(=O)c1ccccc1NC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1 223738009 FKWLGGYHVGXCMU-UHFFFAOYSA-N 419.503 2.238 0 40 HEAB CCOC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)cc1 260752421 YJZJHYWYVYFHIH-QGZVFWFLSA-N 420.443 2.384 0 40 HEAB COc1ccc(-c2nnc3n(c2=O)CC[C@]32CCN(C(=O)c3cncc(C)c3)C2)cc1 306131996 KVFHHNRCIVEPTD-QHCPKHFHSA-N 417.469 2.205 0 40 HEAB CCOC(=O)C1CCN(C(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)CC1 408705817 OAMZGKLDMBERGR-UHFFFAOYSA-N 414.499 2.174 0 40 HEAB Cc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2ncccc2C)n1C 409156013 SNXCUUISKPMKSG-UHFFFAOYSA-N 410.503 2.488 0 40 HEAB CC(=O)c1cccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(C)(=O)=O)c1 409406342 BVJBNCBMMDFARR-UHFFFAOYSA-N 415.515 2.004 0 40 HEAB CN(C)C(=O)c1cccc(CCN[C@@H]2CCCc3ccc(S(N)(=O)=O)cc32)c1 516606121 BYLIZZBPSJDPAH-HXUWFJFHSA-N 401.532 2.246 0 40 HEAB CC[C@@H](C(=O)Nc1cccc(NC(=O)[C@H](CC)N2CCCC2=O)c1)N1CCCC1=O 539640750 UEYLBQGNZDQSCE-ROUUACIJSA-N 414.506 2.366 0 40 HEAB Cc1nc(-c2ccc(S(=O)(=O)NCC3CCN([C@H]4CCOC4)CC3)cc2)co1 575605268 CDAVFQPASPSLIV-SFHVURJKSA-N 405.520 2.429 0 40 HEAB O=C1CCCN1CCCOc1ccc(CNC[C@]2(O)CCN(c3ccccn3)C2)cc1 585270553 MJTNYSOTMQLESG-XMMPIXPASA-N 424.545 2.204 0 40 HEAB O=C(c1cnc2nc(O)nc(O)c2c1)N1CCC(CN2CCc3ccccc32)CC1 600533795 ICLODKZJUYEFJB-UHFFFAOYSA-N 405.458 2.351 0 40 HEAB Cn1nc2c(c1C(=O)N1CCC[C@H](CN3CCN(c4ccccn4)CC3)C1)CCCC2 675773114 FAMFOOKIXZRSML-LJQANCHMSA-N 422.577 2.368 0 40 HEAB CN(C)S(=O)(=O)N1CCO[C@H](c2cccc(-c3cnc4ccc(Cl)cn34)n2)C1 2037845962 ILOHQAFMEYUYGF-KRWDZBQOSA-N 421.910 2.229 0 40 HEAB COc1ccc(S(=O)(=O)N(CCO)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 914362 IKNKMHKFWCDEFP-UHFFFAOYSA-N 416.499 2.337 0 40 HEAB COc1ccc(CCNC(=O)COC(=O)c2ccc(OC)c(OC)c2)cc1OC 1913224 DKCJBJGRCRAYOC-UHFFFAOYSA-N 403.431 2.237 0 40 HEAB COc1ccccc1-n1c(=O)[nH]c(O)c([C@@H]2c3[nH]c4ccccc4c3CCN2C)c1=O 3985167 OUQZQSNNIGHABI-HXUWFJFHSA-N 418.453 2.299 0 40 HEAB biogenic COc1ccc(N2C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)Cc3ccccc3)CC2=O)cc1 5268592 OJWPPERWXPRPBM-LNLFQRSKSA-N 423.513 2.300 0 40 HEAB CCc1ccc(NC(=O)[C@@H]2CC(=O)N=C(N3CCN(c4ccccc4)CC3)N2)cc1 5274248 XWVDPMAFEVGDFO-FQEVSTJZSA-N 405.502 2.254 0 40 HEAB COCCCN1C(=O)[C@@H]2[C@@H](CC(C)C)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 5345816 KYZBMKUVKDJACM-YUWJWYLASA-N 419.909 2.143 0 40 HEAB Cc1cccc(C)c1Nc1nnc(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)s1 5894485 URXYQMLGCYRYPB-GFCCVEGCSA-N 412.562 2.294 0 40 HEAB COc1cc(S(=O)(=O)Nc2ccccc2C(=O)NC2CC2)ccc1NC(C)=O 7054360 DRQCERQLSKWIMP-UHFFFAOYSA-N 403.460 2.347 0 40 HEAB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3)C2)cc1 8037068 LQQIPWYENGFUEV-MRXNPFEDSA-N 410.426 2.316 0 40 HEAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(N3CCCC3=O)cc2)C1=O 8132105 ZWHLPBVDGQQKCP-QHCPKHFHSA-N 420.469 2.402 0 40 HEAB COc1ccc(OC)c(NC(=O)CCNS(=O)(=O)c2ccc(C(C)=O)cc2)c1 8315262 LCENKHRQMRSCLT-UHFFFAOYSA-N 406.460 2.214 0 40 HEAB O=C1C(=O)N(C2CCCC2)C(=O)N1CC(=O)N1CCS[C@@H]1c1ccccc1F 8325373 XBTNOYBIMDDAKU-GOSISDBHSA-N 405.451 2.133 0 40 HEAB Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccc(S(N)(=O)=O)cc1 8395435 DRNRXDTUMVBWMJ-IBGZPJMESA-N 417.531 2.103 0 40 HEAB Cc1cc(C)cc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)c1 9001576 QMBSKYIPSFIEQC-UHFFFAOYSA-N 415.453 2.257 0 40 HEAB COc1ccc(NC(=O)NCCC(=O)OCc2cc(=O)n3ccc(C)cc3n2)cc1 9991629 RHXPSROTDLRQIG-UHFFFAOYSA-N 410.430 2.267 0 40 HEAB CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1cc[nH]n1)CC2 11911903 BTWYYKGWZXPMBJ-UXHICEINSA-N 400.548 2.492 0 40 HEAB CN(Cc1ccccc1)C(=O)CN1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2 12085612 DZDYNDCMDVZCSU-QHCPKHFHSA-N 406.486 2.209 0 40 HEAB NC1=Nc2nc3cc4c(cc3n2[C@H](c2ccc(-n3ccnc3)cc2)N1)OCCCO4 12547323 XGTVOCRTUNZODO-LJQANCHMSA-N 401.430 2.480 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)c1C 12772216 VVYMSEHCNXPQDZ-QGZVFWFLSA-N 403.454 2.361 0 40 HEAB COc1ccc(CNC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1OC 12775759 LGYXZIWGXGBTIK-UHFFFAOYSA-N 404.488 2.346 0 40 HEAB COC(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)s1 12903928 QUXULRLOFZHGKA-UHFFFAOYSA-N 414.530 2.051 0 40 HEAB COc1ccc(COC[C@@H](O)CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)cc1 12917058 JYJGTSWVCDJKRH-BTYIYWSLSA-N 416.499 2.418 0 40 HEAB COCCn1c(=O)[nH]c2cc(C(=O)N3CC=C(c4ccccc4)CC3)ccc2c1=O 13362733 MWHKRRUTUBRLCG-UHFFFAOYSA-N 405.454 2.266 0 40 HEAB COc1ccc2c(c1)CN(C(C)=O)C[C@]1(CCCN(C(=O)c3cnn(C)c3)CC1)O2 19019629 JTIJEQBHWSGBJA-JOCHJYFZSA-N 412.490 2.235 0 40 HEAB Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)NC[C@H]1CCCO1)CC1(CCOCC1)O2 19218659 DOXGOFGWYJNQPB-IAGOWNOFSA-N 402.491 2.063 0 40 HEAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 19694565 BIHDJLGKLDCBOL-OAHLLOKOSA-N 407.515 2.335 0 40 HEAB CNc1cc(CN(C)C(C)=O)nc(C2CCN(S(=O)(=O)c3ccccc3)CC2)n1 19709676 SBWQKSQVABZBAK-UHFFFAOYSA-N 417.535 2.065 0 40 HEAB CCOC(=O)N1CCN([C@H](c2cccc(F)c2)c2sc3ncnn3c2O)CC1 22609581 AKLDJKUKBPBBEH-CQSZACIVSA-N 405.455 2.499 0 40 HEAB O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(Cc2cccc3ccccc23)CC1 23762276 LNNRJJYRZAGVCV-UHFFFAOYSA-N 420.513 2.349 0 40 HEAB Cc1sc2nc(CN3CCOCC3)nc(-n3nnc(-c4cccnc4)n3)c2c1C 23983237 WMDYZHORFSTLHU-UHFFFAOYSA-N 408.491 2.178 0 40 HEAB O[C@H](COc1ccc(-c2nnc(S)n2-c2ccccc2)cc1)CN1CCOCC1 26781641 NLJYMQNEFINNMV-SFHVURJKSA-N 412.515 2.295 0 40 HEAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CS(=O)(=O)c1ccc(Cl)cc1 30032143 PDKWGQMUHFRIRH-UHFFFAOYSA-N 411.892 2.070 0 40 HEAB COC(=O)CCNC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(Br)cc1 31810823 IAUZLKLAOKNAED-MRXNPFEDSA-N 407.268 2.392 0 40 HEAB O=C(NCc1cccs1)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)o1 35597437 JVSGOQIUXRAXCK-UHFFFAOYSA-N 420.468 2.478 0 40 HEAB CCOc1ccccc1N(CC(=O)NCc1ccc(OC)c(OC)c1)S(C)(=O)=O 38773219 YCPMXOBUGCWMAV-UHFFFAOYSA-N 422.503 2.185 0 40 HEAB Cc1nn(-c2ccccc2F)c(C)c1CC(=O)NCc1cccnc1-n1cncn1 40154637 VWMXYWKPJNXLNT-UHFFFAOYSA-N 405.437 2.463 0 40 HEAB CN(C)C[C@H](CNC(=O)Nc1ccc(S(C)(=O)=O)cc1)[C@@H](O)c1ccccc1 43417391 BXIPUSUOOMGYIH-LPHOPBHVSA-N 405.520 2.123 0 40 HEAB Cc1ccc(OC[C@@H](C)NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 44853021 RYPSZWVYQQBODF-UZLBHIALSA-N 418.515 2.496 0 40 HEAB COC(=O)CNC(=O)c1cnn(-c2ccc(Br)cc2)c1-n1cccc1 49547019 PVOFAQKHNGFGET-UHFFFAOYSA-N 403.236 2.328 0 40 HEAB CCOC(=O)C1=C(CN2CCC(C(=O)Nc3ccccc3)CC2)NC(=O)N[C@H]1CC 57679804 OETQHTQMGMTGEY-KRWDZBQOSA-N 414.506 2.246 0 40 HEAB CCOC(=O)c1sc(NC(=O)Cn2nc(N3CCC(C)CC3)ccc2=O)nc1C 71286544 XOVKCHZYQUFWIQ-UHFFFAOYSA-N 419.507 2.060 0 40 HEAB COc1ccc(NC(=O)COc2coc(CN3CCC(=O)CC3)cc2=O)cc1Cl 72405749 JGZYTNLPLNKRAM-UHFFFAOYSA-N 420.849 2.484 0 40 HEAB Cn1nc(-c2ccccc2)cc1C(=O)N1CCN(C(=O)c2cnn3ccccc23)CC1 77101257 OULSHUPZGLQKET-UHFFFAOYSA-N 414.469 2.333 0 40 HEAB CC(C)(C)S(=O)(=O)CCNC(=O)c1cc(F)ccc1I 79051625 GZLDKSPQAVCQRK-UHFFFAOYSA-N 413.252 2.373 0 40 HEAB COC(=O)c1cc(I)cn1S(=O)(=O)c1ccc(C)cc1 95093115 XUMRTTYVSXENOU-UHFFFAOYSA-N 405.213 2.425 0 40 HEAB O=C1N[C@H](CC(=O)N2CCC(c3nnc4ccccn34)CC2)C(O)=Nc2ccccc21 95475272 VQWLZHHHGFATIW-QGZVFWFLSA-N 418.457 2.226 0 40 HEAB COc1ccc(S(=O)(=O)C2CN(C(=O)C3(c4ccccc4)CCOCC3)C2)cc1 96121882 QEOJPWNRBVNGLZ-UHFFFAOYSA-N 415.511 2.428 0 40 HEAB Cc1sc(Cl)nc1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 96223471 YLCNGJIYRILIMR-AWEZNQCLSA-N 407.879 2.229 0 40 HEAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 102336749 WGGHPZBVMAGGBG-STQMWFEESA-N 410.879 2.023 0 40 HEAB Cc1ccc(N2C[C@H](C(=O)N3CCC(N4C(=O)CSC4=O)CC3)CC2=O)cc1C 206980449 YPBRYWXHDCQLOV-OAHLLOKOSA-N 415.515 2.343 0 40 HEAB COc1ccc(OC)c(N(CC(=O)NC[C@@H](C)c2ccccc2)S(C)(=O)=O)c1 223657183 ZORXRUQUXZJMMA-OAHLLOKOSA-N 406.504 2.390 0 40 HEAB COc1ccc(CCNC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1 225855214 ZNDMNAIISABYFG-OAHLLOKOSA-N 406.504 2.217 0 40 HEAB O=C1N[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)C(F)(F)F)[C@](O)(c2ccccc2)N1 229803278 AXRMKSSAMFKQTR-HDMKZQKVSA-N 408.332 2.362 0 40 HEAB CSCC[C@H](NC(C)=O)C(=O)NC1CCN(c2nc(C)nc3c2CCCC3)CC1 238949931 WUJFQXGPIQTVJV-IBGZPJMESA-N 419.595 2.007 0 40 HEAB O=C(CCCc1nc(O)c2ccccc2n1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 257199109 SPEFKEQLYHKLEC-JKSUJKDBSA-N 404.470 2.466 0 40 HEAB CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)c1cccc(CN)c1 257297774 RISZRKBNPRUCKC-QHCPKHFHSA-N 405.502 2.192 0 40 HEAB O=S(=O)(c1cn[nH]c1)N1CCN(Cc2ccccc2)C[C@H](Cc2ccccn2)C1 257319534 VSXZSNHDKYUTRZ-IBGZPJMESA-N 411.531 2.170 0 40 HEAB Cc1ccc(CN2CC[C@@]3(C2)Cn2c(nnc2C(=O)NCC(C)C)CN3C)cc1C 306139249 STGGTCXLCMJEHY-HSZRJFAPSA-N 410.566 2.371 0 40 HEAB COC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 408588600 DIHJZOJGYPKGPA-MRXNPFEDSA-N 406.504 2.037 0 40 HEAB C[C@H](Oc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)C(=O)NC1CCCCC1 408611792 RLTPDDIGFJOYAQ-YJBOKZPZSA-N 410.536 2.360 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCCc2ccc(OC)cc2)cc1 408627230 YMTUZPOKPXXWTP-UHFFFAOYSA-N 420.531 2.463 0 40 HEAB C[C@@H](C(=O)OCC(=O)Nc1ccccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408669475 WEELIJINQNDEBW-UKTVDESPSA-N 402.834 2.017 0 40 HEAB O=C(c1ccc(N2C(=O)c3nccnc3C2=O)cc1)N1CCN(c2ccccc2)CC1 408974919 FRWMTPIUDXZGCY-UHFFFAOYSA-N 413.437 2.240 0 40 HEAB CC(C)Cc1nnc(NC(=O)CCC(=O)N[C@@H]2CCN(c3ccccn3)C2)s1 512696452 YUNKCYJNUHQMPC-CQSZACIVSA-N 402.524 2.245 0 40 HEAB COCCN1C(=O)CN(C2CCN(c3nc4cc(OC)ccc4s3)CC2)C1=O 1888879509 YKPOWJJXFTWZND-UHFFFAOYSA-N 404.492 2.184 0 40 HEAB O=C(c1cccc(-n2cccn2)c1)N1CCN(c2nc(O)c(F)c(C3CC3)n2)CC1 1888921661 OMTANNTXDPFLCO-UHFFFAOYSA-N 408.437 2.347 0 40 HEAB Cn1cc(-c2ccc(CCNS(=O)(=O)c3ccc4oc(=O)n(C)c4c3)s2)cn1 1889252045 SLRQFUNXZCENNK-UHFFFAOYSA-N 418.500 2.115 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc4C3)C2=O)c1C 3279971 HMAPUHIKXOAELI-HSZRJFAPSA-N 423.469 2.470 0 40 HEAB CCOC(=O)C[C@H](NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccc(OC)cc1 4690269 WGMHMUNVQZYDEN-SFHVURJKSA-N 409.446 2.159 0 40 HEAB CCOc1ccccc1OCCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 6787506 WIZWEEFFIVZSQT-UHFFFAOYSA-N 406.504 2.251 0 40 HEAB CN(CC(=O)Nc1cccc(F)c1)CC(=O)N1CCN(Cc2ccccc2F)CC1 7731174 PUQLVPFBHOHVIW-UHFFFAOYSA-N 416.472 2.180 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NC[C@H]2CCCO2)cc1Cl 7881274 TUOHDEPWYLVCTG-CYBMUJFWSA-N 404.916 2.045 0 40 HEAB O=C(CNS(=O)(=O)c1ccc(F)cc1)N1CCN(c2cccc(Cl)c2)CC1 8015598 LEVAAPZIDGGFPD-UHFFFAOYSA-N 411.886 2.106 0 40 HEAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O 8624332 SCCLSJBMIHRBAX-YKSBVNFPSA-N 419.481 2.087 0 40 HEAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cn1ccccc1=O 9603880 JKVHJVCEGILDKV-UHFFFAOYSA-N 401.463 2.121 0 40 HEAB CCOC(=O)C1=C(COC(=O)[C@@H](O)c2ccccc2)NC(=O)N[C@@H]1c1ccccc1 10031458 XQFODTLCLHKGCA-MOPGFXCFSA-N 410.426 2.135 0 40 HEAB COc1ccc(-c2cc3nc([C@@H](C)NC(=O)[C@H]4CC(=O)OC4(C)C)nn3cn2)cc1 12085129 UQCKRWSHNNAVLV-IUODEOHRSA-N 409.446 2.319 0 40 HEAB O=C(c1cc(=O)c(OCc2ccc(F)cc2)c[nH]1)N1CCN(c2ccccn2)CC1 12168798 ZYBNXYNSUBSVGG-UHFFFAOYSA-N 408.433 2.450 0 40 HEAB Cc1cccc2c(=O)n(CCCC(=O)OCc3nnnn3-c3ccccc3)cnc12 12637106 VRTYTDPSVVNRRP-UHFFFAOYSA-N 404.430 2.204 0 40 HEAB O=C(CN1CCC(NC(=O)[C@H]2CC(=O)Nc3ccccc32)CC1)Nc1ccccc1 12762970 GWZBSMBNFJSHGY-IBGZPJMESA-N 406.486 2.332 0 40 HEAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CCc2nc(-c3cccs3)no2)C1=O 12794691 GWYSOYAIRZIBMU-IBGZPJMESA-N 411.443 2.229 0 40 HEAB COC(=O)CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1 12849997 TXLQSMQUQIRIKE-UHFFFAOYSA-N 410.879 2.458 0 40 HEAB CS(=O)(=O)c1ccccc1C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1 12910145 SORGTZVVUSUNBY-UHFFFAOYSA-N 417.422 2.097 0 40 HEAB O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)c1cc(F)ccc1F 12988645 LLYCYHQLVCVHFA-UHFFFAOYSA-N 410.442 2.057 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CONC(=N)c2ccccc2)cc1 13010479 IQXPWYSDDKGFIJ-UHFFFAOYSA-N 404.492 2.202 0 40 HEAB CCn1c(SC)nnc1[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1 13565172 GXSSVELOQIRNHB-ZDUSSCGKSA-N 424.548 2.359 0 40 HEAB CCOC(=O)C1=C(Cn2nnc(-c3ccccc3)n2)NC(=O)N[C@@H]1c1ccccc1 14129594 XRKCHIBESCQPGZ-GOSISDBHSA-N 404.430 2.211 0 40 HEAB CC(=O)Nc1ccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)NCc3ccccc3)[C@@H]4C2=O)cc1 15894310 KPMOOWYJUJQXOS-JCUDRXCFSA-N 417.465 2.248 0 40 HEAB biogenic Cc1cc(NC(=O)CN2CCC[C@@H](N(C)S(=O)(=O)Cc3ccccc3)CC2)no1 19749781 ICUFTMSCOKSVFR-GOSISDBHSA-N 420.535 2.238 0 40 HEAB O=C(c1cnc(-c2ccccc2)[nH]c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19937292 QHWZDJWGRKNJKC-UHFFFAOYSA-N 418.453 2.124 0 40 HEAB COc1cc2ncn(CC(=O)NCCc3c[nH]c4ccc(F)cc34)c(=O)c2cc1OC 20735551 PSHUCASZYKLKDF-UHFFFAOYSA-N 424.432 2.393 0 40 HEAB COc1ccc(CCCNC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)cc1OC 22335630 UVFHARKJDZHVKF-UHFFFAOYSA-N 424.494 2.358 0 40 HEAB COC(=O)[C@@H](c1ccc(F)cc1)N1CCN(Cn2nnn(CC(C)C)c2=S)CC1 23257308 PKIDURYOOCAYOQ-QGZVFWFLSA-N 422.530 2.094 0 40 HEAB Cc1ccc(C(=O)O)cc1N1C(=O)C[C@H](N2CCN(Cc3ccccc3)CC2)C1=O 23476894 WOSKMWHRYJFORX-FQEVSTJZSA-N 407.470 2.143 0 40 HEAB Cc1nc2ccccc2n1S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 35289661 MBHJVHZBMZPOST-UHFFFAOYSA-N 405.501 2.366 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCCSCc2ccsc2)cc1 39996916 VSFAGFSESLVMHF-CYBMUJFWSA-N 414.574 2.473 0 40 HEAB Cc1ccc(F)cc1-n1ccn(CC(=O)NCc2ccc(F)cc2F)c(=O)c1=O 67320477 WRFPPCXIIIXYRC-UHFFFAOYSA-N 403.360 2.041 0 40 HEAB Cc1cc(-c2cc(=O)n(CC(=O)N3CCCN(C)CC3)nc2-c2cccs2)on1 72337282 LTAIRCPFGMNBBV-UHFFFAOYSA-N 413.503 2.099 0 40 HEAB NC(=O)[C@]1(Cc2ccc(-c3ccc(F)cc3)cc2)CN(C(=O)[C@@H]2CCCO2)CCO1 72389288 IUJNVTGRAXRHKB-REWPJTCUSA-N 412.461 2.297 0 40 HEAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCc1nc2ccccc2[nH]1 84585216 JEBAMYINIIDQPO-BXWFABGCSA-N 401.536 2.338 0 40 HEAB COc1ccc(C[C@@](C)(O)CNS(=O)(=O)c2ccc(NC(C)=O)cc2C)cc1 90596264 PFQUCQYJQDNJLJ-HXUWFJFHSA-N 406.504 2.234 0 40 HEAB Cc1cc(C(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c2ccccc2n1 95481873 UJGSMDSDUFBVPP-UHFFFAOYSA-N 420.494 2.450 0 40 HEAB CC(=O)N1CCn2c(-c3cnn(C)c3)cnc2C12CCN(C(=O)c1cccs1)CC2 96036940 BHAGTINZFQISPK-UHFFFAOYSA-N 424.530 2.339 0 40 HEAB CN1CCCN(C(=O)c2ccc3nnc([C@@H]4CCN(Cc5ccccc5)C4)n3c2)CC1 96267522 ASRIAGHNMDSSGH-HXUWFJFHSA-N 418.545 2.497 0 40 HEAB Cc1ccc(C(=O)COC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1C 100824775 WGQQQCVCFJSLLX-MEILYROSSA-N 407.466 2.473 0 40 HEAB C[C@H](OC(=O)CCNS(=O)(=O)c1cccs1)C(=O)N1[C@@H](C)CCC[C@@H]1C 104096603 DRBAUQFPKVEDHV-IHRRRGAJSA-N 402.538 2.138 0 40 HEAB CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)NC(=O)N[C@H]1CCCC[C@H]1C 104371558 FVWWRYTVTZGPBE-UUFXGUJGSA-N 401.463 2.111 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)CCN1C(=O)c2ccccc2S1(=O)=O 219660489 CDLYLGCGGVBPEW-UHFFFAOYSA-N 402.428 2.037 0 40 HEAB COc1ccc([C@H](CC(=O)Nc2ccc(OC)cc2OC)NS(C)(=O)=O)cc1 225956281 OSPKWANAVDCTDV-KRWDZBQOSA-N 408.476 2.332 0 40 HEAB CCN(CC(=O)NCc1c(OC)cccc1OC)S(=O)(=O)c1ccc(F)cc1 226056096 AUMQVSYRIKQOEJ-UHFFFAOYSA-N 410.467 2.170 0 40 HEAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@@H]3C=CC=NN32)cc1 229680586 CZFIZKOABJIXHJ-NMLBUPMWSA-N 419.412 2.431 0 40 HEAB O=S(=O)(NCCn1nc(-c2cnccn2)cc1C1CC1)c1c(F)cccc1F 238821336 CSFKHXFQQFWRHB-UHFFFAOYSA-N 405.430 2.474 0 40 HEAB CN1c2ccccc2N(C2CCN(C(=O)c3noc4c3CCCC4)CC2)S1(=O)=O 390830132 IYDICIJSQTUVFC-UHFFFAOYSA-N 416.503 2.359 0 40 HEAB CCOc1ccc(Br)cc1/C=C1/C(=O)N(CC(=O)OC)C(=S)N1C 409202710 UEIDPOHVAQUWPL-WQLSENKSSA-N 413.293 2.421 0 40 HEAB Cc1ccccc1CNS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C 525601767 UXMLKYAHBVXTAC-UHFFFAOYSA-N 424.320 2.426 0 40 HEAB COCCNC(=O)c1cn2c(n1)[C@H](C)N(C(=O)C13CC4CC(CC(C4)C1)C3)CC2 585096612 WDGBLZNMHQYSPC-HIGJEIRPSA-N 400.523 2.379 0 40 HEAB Cn1cc(C(=O)N[C@H]2CCOC3(CCN(C(=O)Cc4cccc(F)c4)CC3)C2)cn1 585102394 GIULVJUQZHHZBR-IBGZPJMESA-N 414.481 2.072 0 40 HEAB CC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCc1cc(N)n(-c2ccccc2)n1 591126884 RROMEXAQGXAAAA-QFIPXVFZSA-N 417.513 2.477 0 40 HEAB Cc1ccsc1S(=O)(=O)N1CCC[C@@]2(CC(C(=O)Nc3cccnc3)=NO2)C1 2055835305 RIWDVFQABGPFOJ-GOSISDBHSA-N 420.516 2.390 0 40 HEAB COc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(F)cc4)c3n2)cc1OC 4338230 YOFCICRJWVWTTM-UHFFFAOYSA-N 409.377 2.031 0 40 HEAB O=C([C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCCCCC1 5005510 HGMGHPUWXDNPHX-CQSZACIVSA-N 408.549 2.495 0 40 HEAB CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)OCC(=O)Nc1cc(C)on1 5018129 OFWZGTSOYOKROT-HNNXBMFYSA-N 405.476 2.325 0 40 HEAB CCOc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(CCc4ccccc4)nc32)cc1 5143516 OHIHMUDCERXSFB-UHFFFAOYSA-N 403.442 2.392 0 40 HEAB CCOC(=O)c1c(NC(=O)CNCCc2ccc(F)cc2)sc(C(N)=O)c1C 5938335 ICWWSUSDZRPWQS-UHFFFAOYSA-N 407.467 2.242 0 40 HEAB Cc1cc(C)nc(SCC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)n1 7785245 XHHOELILSHGQJY-UHFFFAOYSA-N 400.504 2.078 0 40 HEAB Cc1noc(C)c1COc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 8325314 YODQUHKDZHHSPZ-UHFFFAOYSA-N 415.471 2.448 0 40 HEAB COC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccccc2OC)cc1 8416565 HMZPAEYKWGGQKN-UHFFFAOYSA-N 414.414 2.382 0 40 HEAB COc1ccccc1CCC(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 8724009 IHBNMEQBMQHZRT-UHFFFAOYSA-N 422.478 2.427 0 40 HEAB O=C(CSc1nc2ccccc2c(=O)[nH]1)NCC(=O)Nc1ccc(F)c(F)c1F 9684729 QYIRGUVRMLUDNV-UHFFFAOYSA-N 422.388 2.187 0 40 HEAB COc1cc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)ccc1C 10023901 RGZVQWHTUFYQOV-UHFFFAOYSA-N 410.517 2.016 0 40 HEAB O=C(N[C@H]1CCOc2ccccc21)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 10219204 XMDZAUSLTROEMQ-APWZRJJASA-N 416.499 2.398 0 40 HEAB COc1cc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc(OC)n1 11765590 ZDGMGYZYNPQRRZ-UHFFFAOYSA-N 414.487 2.158 0 40 HEAB C[C@@H](NC(=O)CN(C)S(=O)(=O)c1cccs1)c1ccc(-n2ccnc2)cc1 12540615 ADILKEMRBORCSD-CQSZACIVSA-N 404.517 2.432 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1cccs1 12888477 ATUVDUUDMYUSKM-UHFFFAOYSA-N 413.952 2.024 0 40 HEAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 13014654 PRNZMJGDYRFDHT-HDICACEKSA-N 412.486 2.308 0 40 HEAB CCN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1)[C@@H]1CCS(=O)(=O)C1 15953097 QZKNSEQZLOWANZ-GFCCVEGCSA-N 420.516 2.346 0 40 HEAB O=C(NCCCN1CCO[C@H](c2ccccc2)C1)C(=O)Nc1cc(F)ccc1F 17178507 QSRXFSSKEIZYGD-IBGZPJMESA-N 403.429 2.483 0 40 HEAB COc1ccc(C(=O)NCCCN(C)c2ccccc2)cc1S(=O)(=O)NC1CC1 17840743 ANIBMJUGIMKEPY-UHFFFAOYSA-N 417.531 2.392 0 40 HEAB CC(C)(C)[C@@H](Cn1ccnc1)NC(=O)c1cc(C2CC2)n([C@H]2CCS(=O)(=O)C2)n1 19082232 JXEMJLOOLURXCL-MAUKXSAKSA-N 419.551 2.161 0 40 HEAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)[C@@H](C)N3CCOCC3)C1)N2 19127291 JSXJJYRXQCTGEA-WCXIOVBPSA-N 411.497 2.141 0 40 HEAB Cc1ccc2c(c1)C(=O)N(CC(=O)Nc1c(C)nn(C)c1C)CC1(CCOCC1)O2 19218714 BTZXGYWAFWYLLR-UHFFFAOYSA-N 412.490 2.368 0 40 HEAB COc1ccc(S(=O)(=O)N2CC[C@@H](c3nnc(-c4cnc(C)cn4)o3)C2)cc1 19239204 IGPAAYGMKWSLIO-CYBMUJFWSA-N 401.448 2.022 0 40 HEAB CNc1ncccc1CN1C[C@H](c2ccc(CNC(C)=O)cc2)[C@@H](C(=O)N(C)C)C1 19698685 TUKKSLLLKOLDCE-RTWAWAEBSA-N 409.534 2.063 0 40 HEAB CNc1nc([C@@H]2CCCN2C(=O)COc2ccccc2)nc2c1CN(C(C)=O)CC2 19710890 IZJMAJQXKHFUIO-IBGZPJMESA-N 409.490 2.165 0 40 HEAB COc1ccc([C@H](C)NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1OC 20012838 YVWKSPVEAADFDA-HNNXBMFYSA-N 406.504 2.343 0 40 HEAB COc1ccc(CN(C(=O)CCC(=O)O)[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 20082062 XCEPVOTXDQAVTA-SFHVURJKSA-N 410.426 2.221 0 40 HEAB COc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC(C)CC3)[nH]c(=O)c21 22610266 PTSREBUHLPIHRU-ZDUSSCGKSA-N 411.462 2.079 0 40 HEAB CN(Cc1ccc(F)cc1)C(=O)CN1CCN(CC(=O)Nc2cccc(F)c2)CC1 22782754 WQWNAKBTZBLQAU-UHFFFAOYSA-N 416.472 2.180 0 40 HEAB COc1cc(COC(=O)c2cc(S(N)(=O)=O)ccc2OC)ccc1OC(F)F 23019877 CBDZXSAJOZRECE-UHFFFAOYSA-N 417.386 2.310 0 40 HEAB CCc1noc(CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)n1 24588952 DOKDDKVMZZNRPN-UHFFFAOYSA-N 400.870 2.154 0 40 HEAB COc1ccc(C(=O)OCc2cnn(-c3ccccc3)c2)cc1S(=O)(=O)N(C)C 25042876 AGAVTXHLEUFLGG-UHFFFAOYSA-N 415.471 2.488 0 40 HEAB C[C@H](c1nc(Cc2ccccc2)no1)N1CCN(c2ncnc3c2cnn3C)CC1 25576415 UMZZCVIQOPLRST-OAHLLOKOSA-N 404.478 2.220 0 40 HEAB COC(=O)c1ccc(Cn2cccc3c(=O)n(Cc4cccs4)c(=O)nc2-3)cc1 32615781 KSXHWPJVIOYNHH-UHFFFAOYSA-N 407.451 2.455 0 40 HEAB Cc1cc(S(=O)(=O)Nc2ccc(N3CCNC(=O)C3)cc2)ccc1Br 32913148 VKUBCBSKSAUHMR-UHFFFAOYSA-N 424.320 2.495 0 40 HEAB O=C(CN1CCN(C(=O)c2cc(Br)ccc2Cl)CC1)N1CCCC1 36389538 RGODGVWJDDKARP-UHFFFAOYSA-N 414.731 2.483 0 40 HEAB COCc1nn2c(=O)cc(COC(=O)c3ccccc3Br)nc2s1 41108700 KYIVXHLUDMKMEW-UHFFFAOYSA-N 410.249 2.417 0 40 HEAB CCn1c(CN2C[C@H]3CCC[C@@H]32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 79051885 KRKLXDSQEKLMJO-QAPCUYQASA-N 404.536 2.061 0 40 HEAB COC1CCN(S(=O)(=O)[C@H]2CCCN(C(=O)c3cccc(Cl)c3)C2)CC1 96005111 LZTFZQOUUVGRAZ-KRWDZBQOSA-N 400.928 2.385 0 40 HEAB COC(=O)C[C@H](c1coc2ccc(OC)cc2c1=O)c1c(O)nc2ccccn2c1=O 96113860 RKOXKXWZKXKORZ-CYBMUJFWSA-N 422.393 2.210 0 40 HEAB biogenic CC(C)CN1CCS(=O)(=O)[C@@H]2CCN(C(=O)NCc3cccc(F)c3)CC[C@@H]21 96251552 KNZMTIGUKBCGOI-RBUKOAKNSA-N 411.543 2.255 0 40 HEAB CC(C)[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 101221842 ZMAKZFMWEFFWKA-KTJXOPQJSA-N 407.466 2.490 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1cccc(Br)c1 102395564 IYVIROMRWMWTAX-KBPBESRZSA-N 423.263 2.106 0 40 HEAB O=S(=O)(CC12C3[C@@H]4[C@@H]1C1[C@@H]2[C@@H]3C4(Br)C12OCCO2)c1ccccc1 102438014 MRBFUIJSQFBONF-CPXQRSPSSA-N 409.301 2.089 0 40 HEAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@@H]4[C@@H]3[C@@H]3[C@@H]([C@@H]42)[C@]31COC(c1ccccc1)c1ccccc1 104283245 QRJSGOUPTNBFBA-REHXMQGQSA-N 413.477 2.372 0 40 HEAB COc1ccc(CCNC(=O)CN(Cc2ccc(C)cc2)S(C)(=O)=O)cc1OC 222566524 PRUNUSWUUXBJNO-UHFFFAOYSA-N 420.531 2.133 0 40 HEAB C[C@H](C(=O)NCCO)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222878289 RUVJNIIQZZYQLX-CQSZACIVSA-N 408.857 2.384 0 40 HEAB CCS(=O)(=O)N(C)c1ccc(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1 223849097 RCUXIALTOMCGOC-AWEZNQCLSA-N 424.544 2.367 0 40 HEAB O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(Cl)c1 224428521 JNYADZWDKJLTSX-UHFFFAOYSA-N 424.906 2.170 0 40 HEAB Cc1cccc(C)c1N(CC(=O)NC[C@@H]1COc2ccccc2O1)S(C)(=O)=O 225244934 FEOPTBFYAGHDKC-MRXNPFEDSA-N 404.488 2.026 0 40 HEAB O=C(O)CC1(CC(=O)NC[C@@]2(O)CCN(c3ccnc4ccncc34)C2)CCCC1 257332290 XWPUDSGICLIPQK-QFIPXVFZSA-N 412.490 2.112 0 40 HEAB COc1ccc(-c2nnc3n(c2=O)CC[C@]32CCN(C(=O)c3ccc(C)o3)C2)cc1 306137644 RCCPTYQKWDPGTC-QFIPXVFZSA-N 406.442 2.403 0 40 HEAB Cc1cccc(C(=O)N2C[C@H]3Cc4nnc(C(=O)Nc5cccc(F)c5)n4C[C@H]3C2)n1 306144019 YTPWVYRZYKYLIK-HUUCEWRRSA-N 420.448 2.317 0 40 HEAB Cc1cnn(C)c1S(=O)(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1 506722667 ZEXIYUNPJGWTGZ-UHFFFAOYSA-N 406.489 2.330 0 40 HEAB CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2cc(C(C)C)nn2-c2ncccn2)s1 602498250 INKIIDNBTVARJF-UHFFFAOYSA-N 421.508 2.310 0 40 HEAB Cc1nc(-c2ccc(S(=O)(=O)N[C@@H]3CCc4nc(N(C)C)ncc4C3)cc2)co1 618257368 UZQMWKQKTJGPRR-MRXNPFEDSA-N 413.503 2.342 0 40 HEAB CC[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)[C@H](CO)[C@@H]1CN1CCN(C)CC1 1772594960 LCEWDOHNLIGHKB-ATZDWAIDSA-N 413.484 2.412 0 40 HEAB COc1ccc(S(=O)(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)cc1F 1888890311 URDKCZWPSHYEPS-UHFFFAOYSA-N 405.373 2.415 0 40 HEAB CCNC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1 891284 URJRVJRJNLKETF-HNNXBMFYSA-N 403.504 2.175 0 40 HEAB C[C@@H](OC(=O)CNC(=O)c1ccc2c(c1)OCO2)C(=O)NCCC1=CCCCC1 2651145 JBMXHJXONMIUSL-CQSZACIVSA-N 402.447 2.084 0 40 HEAB COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](O)[C@@H]1OC 4896864 MDJQWFFIUHUJSB-KEQYJKHUSA-N 414.502 2.281 0 40 HEAB Cc1cc(C)n2nc(C(=O)OCC(=O)N3CCC(Cc4ccccc4)CC3)nc2n1 6057341 ZGQYJTOHDFUQTK-UHFFFAOYSA-N 407.474 2.379 0 40 HEAB CCN1C[C@@H](CN(C)C(=O)CCN2C(=O)c3ccccc3C2=O)Oc2ccccc21 7257173 ZXZAGEQXJABWIC-MRXNPFEDSA-N 407.470 2.419 0 40 HEAB Cc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2c(C)cccc2C)CC1=O 8038182 RDOAAVNYVHZYFP-KRWDZBQOSA-N 423.469 2.287 0 40 HEAB COc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2CC(=O)NC2CC2)cc1 8190459 HHKQLNMNWJTWPZ-LJQANCHMSA-N 408.458 2.130 0 40 HEAB Cc1sc2nc(COC(=O)c3ccccc3NS(C)(=O)=O)[nH]c(=O)c2c1C 8483296 IWNVBYZJLBRTBH-UHFFFAOYSA-N 407.473 2.330 0 40 HEAB Cc1cc(C)n(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)n1 8709618 PWZBICOXPGMWRU-UHFFFAOYSA-N 410.927 2.414 0 40 HEAB O=C(OCCCOc1ccc(F)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 8880413 CPVNJFMQWYCMQJ-UHFFFAOYSA-N 423.462 2.473 0 40 HEAB CSCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccccc1 9314169 DJOUPBZKAMPMMH-QGZVFWFLSA-N 417.556 2.206 0 40 HEAB CCOc1ccc(N2C(=O)CN(c3ccc(C)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 11903774 URDGEYUCAAFQKK-VQTJNVASSA-N 400.500 2.413 0 40 HEAB CCn1cc(C(=O)N[C@H](C)Cn2c(=O)oc3ccccc32)c(=O)c2ccc(C)nc21 12142006 JVYPROIHYZGKHY-CQSZACIVSA-N 406.442 2.451 0 40 HEAB C[C@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)NCC1CCCCC1 12598768 IYUNNUDYDCIRKA-INIZCTEOSA-N 410.536 2.171 0 40 HEAB C[C@@H](OC(=O)CCNS(=O)(=O)c1cccs1)C(=O)N(C)C1CCCCC1 12791785 PUHDYFZZOXEJDQ-CYBMUJFWSA-N 402.538 2.139 0 40 HEAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](O4)[C@@H]3C2=O)cc1 13858037 NCGZRQLIYBYCTI-HWEKDVCVSA-N 418.515 2.305 0 40 HEAB O=C(C1CCCC1)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C1CCOCC1)CC2 19014537 CNNGPTSYAZAVGW-IBGZPJMESA-N 400.523 2.161 0 40 HEAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)c3ccc(=O)n(C)c3)CC1)N2 19128902 RULRUSVYLWBYGY-JKSUJKDBSA-N 405.449 2.433 0 40 HEAB Cc1cnc(C(=O)N2CC[C@@H](c3nc4c(c(=O)[nH]3)CCN(C3CCCCC3)C4)C2)cn1 19238825 IBHKIOHXRJFDHT-MRXNPFEDSA-N 422.533 2.189 0 40 HEAB O=S(=O)(CCc1ccncc1)N1CCO[C@@H](c2nc(-c3cccs3)no2)C1 19344724 WFDHFDFSQFCSCX-CQSZACIVSA-N 406.489 2.139 0 40 HEAB COc1cc(CN2CCC[C@H](c3nnsc3S(C)(=O)=O)C2)cc2c1OCO2 19549957 RHJYEWGDWFNXRE-LBPRGKRZSA-N 411.505 2.059 0 40 HEAB COc1ccc(Cc2nnc(NC(=O)[C@@H]3CC(=O)N(C4CC4)C3)s2)cc1OC 19561275 QVUMPZWSFGEQMH-GFCCVEGCSA-N 402.476 2.096 0 40 HEAB CCN1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)CC1 22628376 DGDAPOYFFKKYGV-UHFFFAOYSA-N 410.518 2.001 0 40 HEAB O=C(c1c[nH]c2ccccc12)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1 23134480 OALFEYPGPLFLJX-UHFFFAOYSA-N 405.437 2.241 0 40 HEAB Cc1cccc(C(=O)NCCC(=O)NCc2nnc3ccc(C(F)(F)F)cn23)c1 26877753 SWWIIHKOZDPXOF-UHFFFAOYSA-N 405.380 2.493 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(NCCOC)c(C(=O)NCc2ccncc2)c1 32901480 ABRCTFXXJHJNJP-UHFFFAOYSA-N 420.535 2.100 0 40 HEAB CN(CC(=O)NC[C@@H](c1ccccc1)N1CCCC1)S(=O)(=O)c1ccc(F)cc1 36883723 BUXLGLVGBALSKF-FQEVSTJZSA-N 419.522 2.400 0 40 HEAB O=C(CCCC(=O)N1CCN(c2ccccn2)CC1)Nc1nnc(C2CC2)s1 40287036 HPLHXMWRRCDSBQ-UHFFFAOYSA-N 400.508 2.268 0 40 HEAB CNC(=O)CN1c2ccccc2C(=O)N(C)[C@@]12C(=O)Nc1ccc(C(C)(C)C)cc12 48310438 FOQOKWAFHWYOHJ-HSZRJFAPSA-N 406.486 2.427 0 40 HEAB O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)N1CCCCC1 56949773 ICFCLLQOJXEXRG-UHFFFAOYSA-N 411.502 2.353 0 40 HEAB COc1cc(C(=O)N2CCN(C(=O)c3ccc4c(c3)CCC(=O)N4)CC2)ccc1C 57035209 QGICHOAXYYEJIO-UHFFFAOYSA-N 407.470 2.487 0 40 HEAB Cc1cc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCCCO4)C2=O)c(C)o1 58172142 GGLBQUCVKAYEIJ-NRFANRHFSA-N 413.430 2.463 0 40 HEAB COC(=O)CCCCNC(=O)CCc1nc(C2(NC(C)=O)CCCCCC2)no1 60126240 SMQLMHBJDSKISH-UHFFFAOYSA-N 408.499 2.147 0 40 HEAB CC(C)CNC(=O)c1nsc(C(=O)N2CCN(c3ccccc3F)CC2)c1N 67334985 XRDSGQAYBIOFSW-UHFFFAOYSA-N 405.499 2.213 0 40 HEAB CN1C(=O)CO[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]1c1ccccc1F 72241533 QYMAVTHQKWVFJF-FGZHOGPDSA-N 411.477 2.068 0 40 HEAB COC(=O)C[C@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1c(O)cc(C)[nH]c1=O 72404845 CAURYRIPWIHBEL-CYBMUJFWSA-N 405.403 2.026 0 40 HEAB Cc1ccc(C(=O)N2CC(=O)Nc3cnccc32)cc1S(=O)(=O)N1CCCCC1 84189978 ULMDHRQJUYDIJZ-UHFFFAOYSA-N 414.487 2.164 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1cccnc1 89969073 UWIJUWVKQGPPLH-UHFFFAOYSA-N 409.533 2.254 0 40 HEAB COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(CC4CC4)CC3)O2)cc1 96036726 ISZRNGWROAIQCB-HXUWFJFHSA-N 410.518 2.308 0 40 HEAB CC(=O)N1CCC(C(=O)N2CCC3(CC2)C[C@@H](C(=O)O)c2ccccc2O3)CC1 96156846 BBPULZUNXQVODH-GOSISDBHSA-N 400.475 2.257 0 40 HEAB Cc1ccc(C(=O)N2CCc3nc(N4CCOCC4)nc(N(C)C)c3CC2)cc1C 96254875 KYFWJNDRFBLNON-UHFFFAOYSA-N 409.534 2.237 0 40 HEAB C[C@@H](CC(=O)Nc1cccc(C(F)(F)F)c1)NC[C@H](Cc1cnn(C)c1)C(N)=O 97139559 QITJCDXIIJWWHG-JSGCOSHPSA-N 411.428 2.090 0 40 HEAB CCc1cc(O)n2nc([C@H]3CCCN(C(=O)[C@@H](C)Cn4nc(C)nc4C)C3)cc2n1 100138350 ZSIOSSYFMILDJI-BBRMVZONSA-N 411.510 2.248 0 40 HEAB COc1ccc2c(c1OC)C(=O)O[C@H]2[C@H]1C(=O)NC(=O)N(c2ccccc2C)C1=O 100792124 NOCKKTWDROTOSL-JKSUJKDBSA-N 410.382 2.123 0 40 HEAB biogenic Cn1cnc(S(=O)(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4N[C@@H]3Cc2ccccc2)c1 257230460 GCLZIPWIOGDIGU-KYHREEPGSA-N 400.548 2.325 0 40 HEAB Cc1cc(OCC(=O)N2CC[C@H](O)[C@@H](NC(=O)C(C)C)CC2)c2cccc(C)c2n1 257314992 UZLMXTUCIIVTPU-OALUTQOASA-N 413.518 2.355 0 40 HEAB Cn1nccc1[C@H]1CN(CCc2ccccc2)C[C@@]12OCCN(CC1CCC1)C2=O 306144742 ZNNKFNBTELACGS-ZJSXRUAMSA-N 408.546 2.460 0 40 HEAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)NC)cc2)cc1 408592946 LAZJYANIKMKBAY-CYBMUJFWSA-N 406.460 2.177 0 40 HEAB CCN(CC)CCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C)ccc1C 575423723 QWEQDYHSZGKWBJ-SFHVURJKSA-N 416.609 2.213 0 40 HEAB CCC[C@H](C)N1C[C@H]2C(=O)NC3(CCN(C(=O)c4cc(C5CC5)on4)CC3)[C@H]2C1 585106318 SNRAGRVLZAMSCC-UAGQMJEPSA-N 400.523 2.393 0 40 HEAB CC(=O)NCC(=O)N1CCC[C@H]1C(=O)NC[C@H](C)c1c(Cl)cccc1Cl 590674966 FPIXPSBFWODFFY-NHYWBVRUSA-N 400.306 2.340 0 40 HEAB Cc1nc(-c2ccc(S(=O)(=O)N[C@H]3CCc4nc(N(C)C)ncc4C3)cc2)co1 618257367 UZQMWKQKTJGPRR-INIZCTEOSA-N 413.503 2.342 0 40 HEAB CSc1ncc(Br)c(N2CCC(NS(=O)(=O)C3CC3)CC2)n1 1889119470 RMEGURZVWSBIBW-UHFFFAOYSA-N 407.359 2.012 0 40 HEAB O=C(O)c1ccc(Cl)c(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c1 3356244 UEZOVEWQMQBCHC-OAHLLOKOSA-N 422.846 2.494 0 40 HEAB O=C(COc1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3412391 FUBDLHMIRLKOSP-UHFFFAOYSA-N 404.444 2.217 0 40 HEAB CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)c2ccc3c(c2)OCCO3)o1 4585640 GEOIVLFFOUNSTR-UHFFFAOYSA-N 401.400 2.164 0 40 HEAB CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccc(OC)c(OC)c1OC 4944490 DHPDXTJZZMFPKN-LLVKDONJSA-N 405.476 2.392 0 40 HEAB COc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(C(C)=O)cc4)CC3)C2=O)cc1 5043820 CGBZMCWCPSRNJJ-NRFANRHFSA-N 407.470 2.352 0 40 HEAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NC[C@@H]1COc2ccccc2O1 5215835 ZYHVKJXJQRHIMX-OAHLLOKOSA-N 410.451 2.305 0 40 HEAB CC1=NN(C(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)[C@](O)(C(F)(F)F)C1 6394256 AYVHHKWMBUNXIE-MRXNPFEDSA-N 414.409 2.196 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)O[C@H](C)C(=O)c1ccccc1 6438867 AIECHMAHNWAIIP-MRXNPFEDSA-N 417.483 2.444 0 40 HEAB CCN(CC)C(=O)[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1OC)c1ccccc1 7188623 OWLJGTFQPACUBN-SFHVURJKSA-N 420.487 2.109 0 40 HEAB CC1(C)CC(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4)C[C@]34C=C[C@H]2O4)CC(C)(C)N1 9304343 RYLNOWROVHKMPB-ZVVFGRKBSA-N 409.530 2.398 0 40 HEAB CCCn1c(SCC(=O)Nc2ccc(I)cc2)n[nH]c1=O 9509345 DTMWFFOTDCOLCE-UHFFFAOYSA-N 418.260 2.317 0 40 HEAB C[C@H]1CCCC[C@H]1NC(=O)CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 9531195 WQEOLZRKYHJONI-IMJJTQAJSA-N 401.463 2.311 0 40 HEAB CCC(CC)C(=O)N1CCN(c2ncnc3c2nnn3-c2cccc(OC)c2)CC1 9850602 WNXVHCKRLUHPDG-UHFFFAOYSA-N 409.494 2.304 0 40 HEAB COc1ccc(CN(C)C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)c(OC)c1 10030561 YTMFROHWYFHTDT-UHFFFAOYSA-N 403.479 2.307 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 10030625 GSPCLGLMJHGCSZ-OAHLLOKOSA-N 404.444 2.125 0 40 HEAB CCOc1ccccc1NCCCn1c(C)c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc12 10049423 VTOJPCBJOFJFTB-UHFFFAOYSA-N 410.478 2.194 0 40 HEAB COc1ccc(N(CC(=O)N2CCCc3ccccc32)S(C)(=O)=O)c(OC)c1 10449541 YDPIBRQOHNUHJU-UHFFFAOYSA-N 404.488 2.449 0 40 HEAB O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)NC(=O)N(CCc1ccccc1)C2=O 11694130 AZAXSZBHDSLJTG-UHFFFAOYSA-N 421.453 2.185 0 40 HEAB CS(=O)(=O)c1cnc(-c2ccccn2)nc1C1CCN(C[C@H]2CCOC2)CC1 12119414 DUTRJARNWGCJOX-OAHLLOKOSA-N 402.520 2.158 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)N(C)C)c(OC)c1 12196592 WARWGQWXZKSHDD-OAHLLOKOSA-N 408.476 2.014 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ccncc4)nn3)CC2)cc1 12443464 JHCDWDOMLYTQQW-UHFFFAOYSA-N 423.498 2.252 0 40 HEAB COCCn1c(N)c(N(CCCc2ccccc2)Cc2ccccc2)c(=O)[nH]c1=O 12950495 HSCSPVKKFSIGLY-UHFFFAOYSA-N 408.502 2.405 0 40 HEAB COc1ccc(CC(=O)N(C)C2CCCCC2)cc1S(=O)(=O)N1CCOCC1 13598337 UVUVLSBTFMZTAD-UHFFFAOYSA-N 410.536 2.050 0 40 HEAB O=C(COc1ccc2cc(-c3ccccc3)c(=O)oc2c1)N[C@H]1C=CS(=O)(=O)C1 13719051 PJXFSXMKXXCXHG-INIZCTEOSA-N 411.435 2.266 0 40 HEAB CCC(CC)NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1 14232861 NTJHCOLQJAXMQR-UHFFFAOYSA-N 423.579 2.221 0 40 HEAB COC(=O)CNC(=O)Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 15789760 FVPVYIPNLABMLG-UHFFFAOYSA-N 412.467 2.472 0 40 HEAB CCCCCCN1C(=O)[C@@H]([C@H]2OC(=O)c3c2ccc(OC)c3OC)C(=O)N=C1O 17112438 PKCLLYZKWMXFRS-GJZGRUSLSA-N 404.419 2.395 0 40 HEAB biogenic NC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CN(C(=O)c2ccccn2)CCO1 19400205 AOEGCRACTUSNIO-QHCPKHFHSA-N 402.454 2.083 0 40 HEAB C[C@@H](NC(=O)Cn1cc(C(=O)NC2CCCC2)ccc1=O)c1nc2ccccc2[nH]1 19746310 GUGPOZFULJFZBB-CQSZACIVSA-N 407.474 2.274 0 40 HEAB CCOc1cccc(CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1 19931531 IQXBNAHEZUQBTP-UHFFFAOYSA-N 418.515 2.345 0 40 HEAB CCN1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)CC1 19937858 SEGGAWRVZIUASS-UHFFFAOYSA-N 417.531 2.055 0 40 HEAB O=C(O)c1ccc(NC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2Cl)cc1O 20272672 QUCUMRORVHSWSF-UHFFFAOYSA-N 424.818 2.063 0 40 HEAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)Cc1csc(-c2ccccn2)n1 21634463 JZMOGBJRZMGSOV-UHFFFAOYSA-N 416.528 2.314 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)COC)cc1 22247831 VAZUQVKCRSXEAK-OXJNMPFZSA-N 420.531 2.126 0 40 HEAB CC(C)(CNS(=O)(=O)c1ccc(Br)cc1Cl)N1CCOCC1 24032160 ATUBZGSFMBHJFV-UHFFFAOYSA-N 411.749 2.492 0 40 HEAB COC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(O)c(I)c1 28296258 CAZVVFGQLGBUTA-LBPRGKRZSA-N 412.187 2.050 0 40 HEAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1CCN(Cc2ccc3c(c2)OCO3)CC1 31807601 XIQWSLPNOMYYNV-OAQYLSRUSA-N 412.442 2.419 0 40 HEAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCN(C(=O)c2cccnc2)CC1 32809297 YFQMULZQVJHNRB-UHFFFAOYSA-N 419.485 2.219 0 40 HEAB COc1ccccc1CNC(=O)c1ccc(S(=O)(=O)NCc2cccnc2)o1 35597544 KRDRKLIOEFLBDK-UHFFFAOYSA-N 401.444 2.092 0 40 HEAB C[C@@H](C(=O)Nc1ccc(F)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 36398696 OTBBAWCXHJFKHR-INIZCTEOSA-N 405.495 2.300 0 40 HEAB CCSc1nnc(NC(=O)Cc2csc(NC(=O)c3cnccn3)n2)s1 36657914 BZZPGJYHUCXBSG-UHFFFAOYSA-N 407.506 2.330 0 40 HEAB COC[C@H](C)NC(=O)COC(=O)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C 39642003 ZZNMPRJNZPMYNE-HNAYVOBHSA-N 406.523 2.433 0 40 HEAB COC(=O)c1ccc(NC(=O)CN2CCN(Cc3nc4ccccc4n3C)CC2)cc1 42380847 FUMPAPPRPMRTAG-UHFFFAOYSA-N 421.501 2.116 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)N2CCC[C@H](c3nnc(-c4cccs4)o3)C2)CC1 44204253 CTPLIUXQUKLXOG-AWEZNQCLSA-N 424.548 2.176 0 40 HEAB Cc1ccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 44908961 NEWCDCRJIXYWPX-LJQANCHMSA-N 404.488 2.026 0 40 HEAB CCCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](CC(=O)OC)c2ccc(C)cc2)C1 48326291 JJVJUHBZXGUTLO-MSOLQXFVSA-N 410.536 2.167 0 40 HEAB COCCOc1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)cc1 71850226 JFPXYBXMQNYYIV-KRWDZBQOSA-N 424.544 2.243 0 40 HEAB COCCOC(=O)CN1CCC[C@H](c2c(-c3cc(C)no3)cnc3cc(C)nn23)C1 72342827 SNIAONFRZRSINW-INIZCTEOSA-N 413.478 2.370 0 40 HEAB CCCNC(=O)CCC(=O)N1CCN([C@@H](C(=O)OC)c2cccc(Cl)c2)CC1 89960175 JXFQIQMLXWXUGW-LJQANCHMSA-N 409.914 2.005 0 40 HEAB Cc1nnn(C23C[C@H]4C[C@@H](CC(C(=O)N5CCN(c6ccccn6)CC5)(C4)C2)C3)n1 100891677 ZMOGAAXDCIPUTM-HTAFUYNTSA-N 407.522 2.021 0 40 HEAB CC(C)(C)OC(=O)N[C@]1(CN)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(Br)cc1 218193395 UUVZOKGAQXAXDM-XEZPLFJOSA-N 419.341 2.182 0 40 HEAB CCOc1cccc(N(CC(=O)Nc2nnc(SC)s2)S(C)(=O)=O)c1 224429897 UNXFXECBCAYTKN-UHFFFAOYSA-N 402.523 2.063 0 40 HEAB O=C(Cn1cnc2ccccc2c1=O)N1CC[C@@H](Oc2cc(C(F)(F)F)ccn2)C1 225729909 QKOHYKCIUGNZAL-CQSZACIVSA-N 418.375 2.490 0 40 HEAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)Cn3ccc(O)nc3=O)o2)c1 257295390 QYCMPMVMJXXSRH-SFHVURJKSA-N 424.457 2.290 0 40 HEAB COC(=O)CN1C(=O)N/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O 408548272 FNUZXEASWLDZQF-NTUHNPAUSA-N 404.762 2.364 0 40 HEAB C[C@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408659648 MLCCJZAKRVTDBU-XJSUSFSXSA-N 402.834 2.017 0 40 HEAB C[C@@]1(c2cccc(-c3noc(-c4[nH]nnc4-c4ccccc4)n3)c2)NC(=O)NC1=O 565503992 CEKNMAIHHHBVOT-FQEVSTJZSA-N 401.386 2.243 0 40 HEAB COC[C@@]1(CO)CCN(C(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)C1 1611331449 UQNADCAGDYUXFG-QHCPKHFHSA-N 407.470 2.165 0 40 HEAB O=C1[C@@H](N2CCC(Oc3ncc(Br)cn3)CC2)CCN1CC(F)(F)F 1888842800 DZGKEEBXIDXWCM-LBPRGKRZSA-N 423.233 2.246 0 40 HEAB CCOc1ccccc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(C)(=O)=O 887022 DQKAZBWZCRMPKO-UHFFFAOYSA-N 417.531 2.200 0 40 HEAB COc1cc([C@H]2C(C(N)=O)=C(C)N=C3N=C(c4ccccc4)NN32)cc(OC)c1OC 956664 KGSCRXQXUIRYPW-SFHVURJKSA-N 421.457 2.149 0 40 HEAB CCOc1ccc(/C=c2/sc3nc(=O)c(-c4ccccc4)nn3c2=O)cc1OC 1124202 XXIGCRSSAYPTAQ-SFQUDFHCSA-N 407.451 2.133 0 40 HEAB Cc1cc(C)cc(N2CN=c3s/c(=C4\C(=O)Nc5c(C)cc(C)cc54)c(=O)n3C2)c1 2256174 BWQGFVMYYVTMPW-ZZEZOPTASA-N 418.522 2.349 0 40 HEAB C[C@H]1Cc2ccccc2N1CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 2625319 XOCVBZMAOAPKOD-INIZCTEOSA-N 415.515 2.097 0 40 HEAB COc1cccc(C(=O)NCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)c1 3257235 IHDZGHBVCWGDFA-UHFFFAOYSA-N 412.229 2.309 0 40 HEAB COc1ccc(CNC(=O)[C@@H]2CCC(=O)N2[C@H]2OC(=O)c3ccccc32)cc1OC 4046570 KWQCRZYZZUPADN-KKSFZXQISA-N 410.426 2.180 0 40 HEAB biogenic Cc1c(NC(=O)C[C@@H](NCc2ccccc2)C(=O)O)c(=O)n(-c2ccccc2)n1C 5258944 FGWWWTIKOXLQJU-GOSISDBHSA-N 408.458 2.056 0 40 HEAB CC(C)N(C(=O)COC(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O)C(C)C 5364936 QDCMZCBGZQULES-YCRPNKLZSA-N 409.527 2.312 0 40 HEAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)C1=O 5450038 ZHIXRWNLRRKLRS-QFIPXVFZSA-N 407.426 2.310 0 40 HEAB O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1 5991458 ASSPXRODTXSEKX-UHFFFAOYSA-N 409.225 2.223 0 40 HEAB Cc1ccc2nc(COC(=O)c3ccc(S(=O)(=O)C(F)F)cc3)cc(=O)n2c1 7467181 PFQFRSKLFGBSKP-UHFFFAOYSA-N 408.382 2.356 0 40 HEAB O=c1[nH]c(CN2CCN(C(=S)NC3CC3)CC2)nc2sc3c(c12)CCCC3 7502817 BJYVGAWMUQSNRD-UHFFFAOYSA-N 403.577 2.018 0 40 HEAB CCCCNS(=O)(=O)c1ccc(OCC(=O)NC[C@H]2CCCO2)c(Cl)c1 7604507 WVQWCZIMXQEMRD-CYBMUJFWSA-N 404.916 2.092 0 40 HEAB COc1cc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)cc(Cl)c1OCC(N)=O 8110747 PNJVAAAPMIKEHE-WUXMJOGZSA-N 401.806 2.464 0 40 HEAB CCNC(=O)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 8187273 KKCXPSRQEDGWQK-GFCCVEGCSA-N 409.895 2.395 0 40 HEAB O=C1N=C(O)/C(=C2\C[C@H](c3ccc4c(c3)OCO4)NN2)C(=O)N1Cc1ccccc1 9046034 XDHSIQHFKXEIJH-QFVIEVDGSA-N 406.398 2.327 0 40 HEAB COc1cccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)c1 9124021 NBFYJHHJSYAHEF-UHFFFAOYSA-N 421.432 2.244 0 40 HEAB CCOC(=O)N1CCN(C(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)CC1 9306806 HXBAUMYSTDWVHC-UHFFFAOYSA-N 402.447 2.343 0 40 HEAB O=C(Nc1nnc([C@H]2CCCO2)o1)C1CCN(S(=O)(=O)c2cccs2)CC1 10971409 AZHYRDYSXBHJAD-GFCCVEGCSA-N 412.493 2.022 0 40 HEAB COCCn1c2ccccc2n2c(=O)n(CC(=O)N3CCC[C@H]4CCCC[C@@H]43)nc12 12117711 CJHBSFZVAWAHGR-SJORKVTESA-N 411.506 2.278 0 40 HEAB COc1ccc(N[C@@H]2SC(=O)N(CCN3C(=O)c4ccccc4C3=O)C2=O)cc1 12136899 LZVQGEUUPJNGDZ-MRXNPFEDSA-N 411.439 2.425 0 40 HEAB COC(=O)c1cccc(NC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)c1 13685529 GMNUEPNYMKUVPN-OAHLLOKOSA-N 417.487 2.160 0 40 HEAB CN(CCCNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccccc1 14597735 KWRBZQFWDJLJEE-KRWDZBQOSA-N 409.486 2.453 0 40 HEAB O=C(C[C@@H]1SC(=O)N(Cc2ccccc2)C1=O)Nn1cnc2ccccc2c1=O 16673068 RGSXTBKDEKRFLP-INIZCTEOSA-N 408.439 2.121 0 40 HEAB CCCCN1C(=O)C[C@@H](C(=O)N2CCN(C(C)=O)CC2)[C@@H]1c1ccc(OC)cc1 16695423 LFOVMZYCCDIKID-CTNGQTDRSA-N 401.507 2.076 0 40 HEAB Cc1ccc2nc(NC(=O)CSc3nc(O)c4cnn(CCO)c4n3)sc2c1 17122104 BDMMWKVKNGXSSC-UHFFFAOYSA-N 416.488 2.173 0 40 HEAB Fc1ccc(N2C(c3ccccc3)=N[C@@H](N3CCOCC3)[C@H]2N2CCOCC2)cc1 19329282 IPDTYKYULOEANP-GOTSBHOMSA-N 410.493 2.409 0 40 HEAB O=C(CCn1cnc2ccccc21)N1CCO[C@H](c2nc(-c3ccncc3)no2)C1 19376697 OETGSSDWTNLDKE-SFHVURJKSA-N 404.430 2.472 0 40 HEAB Cc1nc([C@@H]2CCCCN2S(C)(=O)=O)nc2c1CC(=O)N2CCc1ccccc1 19740183 FXPYUODPXKEIPP-SFHVURJKSA-N 414.531 2.403 0 40 HEAB CCc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccc(OC)cc2OC)c1N 20574999 GPMUPLGCALUAIA-UHFFFAOYSA-N 424.461 2.331 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)c1 21940636 CJWFDTODPFEFEA-KRWDZBQOSA-N 418.471 2.331 0 40 HEAB NC(=O)c1ccccc1OCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F 22240302 CKTPIAQEQGGPHP-OAHLLOKOSA-N 407.348 2.471 0 40 HEAB O=C([C@@H]1COc2ccccc2C1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 24655614 IZPNGMQYKZRJCC-KRWDZBQOSA-N 418.490 2.300 0 40 HEAB COc1cc(NC(=O)CN2CCN(Cc3cc(C)no3)CC2)c(OC)cc1Cl 29153827 IJZJFJVLOZYSER-UHFFFAOYSA-N 408.886 2.410 0 40 HEAB COC(=O)c1sc2nc(C)n(C[C@H](O)COc3ccccc3F)c(=O)c2c1C 32809017 PSKQVBPHYWFYEK-LBPRGKRZSA-N 406.435 2.440 0 40 HEAB O=C(O)C1CCN(S(=O)(=O)c2cc(C(=O)N3CCCCCC3)cs2)CC1 32918113 PMYPFGWWXNUVCY-UHFFFAOYSA-N 400.522 2.250 0 40 HEAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)NCCN1CCOCC1 36379966 ZQSMNQNIDOEFDC-CMDGGOBGSA-N 403.486 2.396 0 40 HEAB Cc1nccn1-c1cc(CNC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)ccn1 40108357 HCNFRBBNMNBGPI-FQEVSTJZSA-N 403.486 2.283 0 40 HEAB COc1ccc(C(=O)NCCNC(=O)Nc2cccc(-c3nnnn3C3CC3)c2)cc1 48332653 WEEIPJSETLHQBJ-UHFFFAOYSA-N 421.461 2.235 0 40 HEAB NC(=O)CN(Cc1ccc(Br)cc1)C(=O)[C@@H]1Cc2ccccc2C(=O)O1 54099268 ILUZOUQFBNJGGN-INIZCTEOSA-N 417.259 2.045 0 40 HEAB CS(=O)(=O)c1cnc(N2CCCC2)nc1C1CCN(Cc2cccnc2)CC1 72335969 FIGZZQWBQJDGOW-UHFFFAOYSA-N 401.536 2.255 0 40 HEAB O=C(c1cc(Br)ccc1-n1ncnn1)N1CC[C@]2(O)CCCC[C@@H]2C1 94993206 OKHWUNWWGOJHHN-SJKOYZFVSA-N 406.284 2.192 0 40 HEAB COC(CN(CCCO)CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1)OC 95469392 RRDDILMJZQDYRJ-INIZCTEOSA-N 421.519 2.322 0 40 HEAB Cc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1S(=O)(=O)N1CCN(C)CC1 95482520 YZHZJDRSOXADST-KRWDZBQOSA-N 401.532 2.422 0 40 HEAB O=C(NCC1CC1)[C@]12CCCN(Cc3nccs3)C[C@H]1CN(c1ncccn1)C2 96056144 FXWCJYJWJLAOEL-UWJYYQICSA-N 412.563 2.178 0 40 HEAB COC(=O)c1nc(NC(=O)[C@H](Cc2ccccc2)n2cnnn2)sc1C(C)C 96230754 IMYZEPPUFBRYSK-ZDUSSCGKSA-N 400.464 2.462 0 40 HEAB COC(=O)C1=NN(c2cccc(Cl)c2)[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12 100946863 OIXQBWWUZLQPJW-NVXWUHKLSA-N 413.817 2.256 0 40 HEAB CCOC(=O)C1CCN(C(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)CC1 216469320 DKTLGTDAXUTDIE-UHFFFAOYSA-N 422.547 2.418 0 40 HEAB COc1cccc(N(CC(=O)NCCOc2ccc(Cl)cc2)S(C)(=O)=O)c1 223644280 AFCWAQQSSISYPE-UHFFFAOYSA-N 412.895 2.310 0 40 HEAB CCCSc1nnc(NC(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)s1 225598055 JAKMFSDMOJUUGZ-UHFFFAOYSA-N 416.550 2.454 0 40 HEAB COc1ccc2c(c1)CCC[C@@]2(O)CNS(=O)(=O)c1ccc(-n2cccn2)cc1 225713044 KYTNNBZDQLOVQO-OAQYLSRUSA-N 413.499 2.383 0 40 HEAB CNC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2ccccc2Cn2ccnc2)C1 257201376 AHLNEKFXTQONDK-QHCPKHFHSA-N 403.486 2.246 0 40 HEAB NC(=O)[C@@]1(c2ccccn2)CCCN(CC(=O)Nc2ccc(N3CCCC3)cc2)C1 257232819 GMOKMYRENOWFED-QHCPKHFHSA-N 407.518 2.139 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc3ccccc3c2)CC1 408591493 JFEDOQOLHPZAGA-HNNXBMFYSA-N 418.515 2.308 0 40 HEAB COC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C 408597989 YNRZXVSXCCKVHM-INIZCTEOSA-N 418.515 2.276 0 40 HEAB CC(=O)c1cccc(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 408703125 DSJIQIIORQZYFZ-ZDUSSCGKSA-N 418.471 2.454 0 40 HEAB Cc1cccc(OC[C@H](C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)Cc2ccccc2F)c1 1597099515 LNHXLDNCRCVVQQ-MDKPJZGXSA-N 414.477 2.222 0 40 HEAB CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)N(NC(=O)c2cccc(F)c2)C1=S 1073432 NBOKNJBAEVQOFU-MRXNPFEDSA-N 414.462 2.317 0 40 HEAB COc1ccc(C(=O)Nc2nnc(-c3cccc(S(C)(=O)=O)c3)o2)cc1OC 5240525 BVGDHVIABKWQDX-UHFFFAOYSA-N 403.416 2.410 0 40 HEAB O=C(O)CC1(CC(=O)N2CCN3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)CCCC1 5415816 KCYYQDNAYDVCTP-QGZVFWFLSA-N 413.474 2.087 0 40 HEAB biogenic,in-vitro COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4cc(C)ccc4N(C)C3)C2=O)cc1 5750749 DPCPYMLDTQVWIE-HSZRJFAPSA-N 407.470 2.303 0 40 HEAB biogenic CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)N(C)C3(CCCCC3)C1=O)OCO2 6006613 DHCQKWNAFGAXBC-UHFFFAOYSA-N 401.419 2.153 0 40 HEAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 6309475 PKTQOGZHWZPBIU-OAHLLOKOSA-N 404.488 2.207 0 40 HEAB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 7429612 NUKAIMIJPPKJPH-MRXNPFEDSA-N 410.426 2.316 0 40 HEAB O=C1SCCN1CCC(=O)N1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21 8279523 YYUWFPPWIYTURO-QGZVFWFLSA-N 403.504 2.352 0 40 HEAB CC(=O)N[C@H]1[C@H](Oc2ccc(Cl)cc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O 8765232 DMHKPRRULSREKX-UCGFNCKJSA-N 419.861 2.424 0 40 HEAB biogenic CCOc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OS(C)(=O)=O 9424969 HPHPNKDCGWZSCS-GZTJUZNOSA-N 416.480 2.194 0 40 HEAB O=C(Nc1nc(-c2ccc[nH]2)cs1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9535070 QZNGXPBOPLQNAN-UHFFFAOYSA-N 418.500 2.411 0 40 HEAB COc1ccc(NC(=O)c2ccc(COC(=O)[C@@H]3CCS(=O)(=O)C3)cc2)cc1 11010887 LWSMMZIVOQBEQP-MRXNPFEDSA-N 403.456 2.425 0 40 HEAB COc1ccccc1/C=c1\sc2n(c1=O)[C@H]1c3ccccc3O[C@@](C)(N=2)[C@H]1C(C)=O 12438199 SXRYTOOFMQJHOE-FTBOZAFMSA-N 420.490 2.284 0 40 HEAB CCn1c(=O)n(CCC(=O)OCCN2C(=O)c3ccccc3C2=O)c2ccccc21 12455024 XHKWRRRYYFXIHK-UHFFFAOYSA-N 407.426 2.052 0 40 HEAB CC(=O)c1ccc(N2CCN([C@@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1 12514365 UHOSSUDYKNAADI-AWEZNQCLSA-N 407.474 2.208 0 40 HEAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(Cl)cc1 12536939 KJYXPPPSAUBDJP-LJQANCHMSA-N 415.877 2.405 0 40 HEAB O=C(Nc1nnc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)s1)C1CC1 12643435 DLBPPURVUICDIJ-UHFFFAOYSA-N 421.523 2.467 0 40 HEAB O=C1COc2ccc(NC(=O)c3cccc(S(=O)(=O)NC4CCCC4)c3)cc2N1 12990166 SIDHNNNZVSBIJC-UHFFFAOYSA-N 415.471 2.491 0 40 HEAB CN(c1ccc(C(=O)N2CCN(C=O)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 13672237 LXQIRTUJSWJYJB-UHFFFAOYSA-N 421.906 2.079 0 40 HEAB O=C(CN1C(=O)N/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O)Nc1ccc(Cl)cc1 15227106 WBGNSCZASUCFGM-QPEQYQDCSA-N 416.777 2.485 0 40 HEAB CCN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1 16681501 VFNFGTPNDRWMKD-UHFFFAOYSA-N 403.504 2.030 0 40 HEAB C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)S(=O)(=O)c1cccc2nsnc12 19079459 LHFPDTJWCRCRSG-LLVKDONJSA-N 411.530 2.477 0 40 HEAB CCOc1cccc(CNC(=O)[C@H]2CN(S(=O)(=O)CC)c3ccccc3O2)c1 20487460 LTGSYIDNWPXLRX-LJQANCHMSA-N 404.488 2.319 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC2)cc1OC 22246603 SGSLHRGUJHENTC-SFHVURJKSA-N 418.515 2.216 0 40 HEAB Cc1ccc(CN2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2=O)cc1 22556144 SRISIKOMUSDUSA-YJBOKZPZSA-N 423.469 2.013 0 40 HEAB COCCNC(=O)Cn1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CSC2 23138915 ZQARTRQKHTZPLD-UHFFFAOYSA-N 424.910 2.063 0 40 HEAB O=C(Cn1nc2c(c1NC(=O)c1ccc(F)c(F)c1)CSC2)NC[C@H]1CCCO1 23139082 ZJXHGKJQWQJJAI-GFCCVEGCSA-N 422.457 2.456 0 40 HEAB Cc1nn(-c2ccccc2)nc1C(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O 23945794 AABVYXCXNPCDHJ-QFIPXVFZSA-N 418.457 2.164 0 40 HEAB Cc1ccc(N2N=C(C(=O)Nc3ccc(N4CCOCC4)cc3C)NCC2=O)cc1 25274784 ARLNWQIBGFNKSK-UHFFFAOYSA-N 407.474 2.028 0 40 HEAB CN(C)[C@H](CNC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccsc1 26392767 YYPKGNGEBFVJRF-GOSISDBHSA-N 422.576 2.067 0 40 HEAB C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 36446792 GSBXMVVVHLAXHH-CQSZACIVSA-N 416.478 2.130 0 40 HEAB COc1cc(CNS(=O)(=O)c2ccccc2Cl)ccc1OCC(=O)N(C)C 40105677 YDYKZZXJOMPUHQ-UHFFFAOYSA-N 412.895 2.294 0 40 HEAB Cc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCCCCC4)cn3c2=O)c1 49408022 NEGVULXEPIBRIE-UHFFFAOYSA-N 400.504 2.417 0 40 HEAB COc1cc(NC(=O)N[C@@H](C)CN2CCCC2=O)ccc1NC(=O)c1cccnc1 58166771 KCZKQJCSCLLDLN-AWEZNQCLSA-N 411.462 2.475 0 40 HEAB Cc1noc(C)c1CCNC(=O)C1(Cc2cc([C@H]3CCOC3)no2)CCNCC1 72394748 WHSBUWFQBYLSMA-INIZCTEOSA-N 402.495 2.055 0 40 HEAB CN(CCCn1ccnc1)CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 89346163 CGKINWMJYFXDCF-UHFFFAOYSA-N 407.400 2.443 0 40 HEAB CC(C)C(=O)Nc1ccc(S(=O)(=O)NC[C@]2(O)CCc3ccccc3C2)cc1 90611566 BVHPKEGUMOZUAG-NRFANRHFSA-N 402.516 2.479 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)c2cnn(-c3ccccc3)c2Cl)cc1 95117412 DNRUMGZXMLKMOB-UHFFFAOYSA-N 404.879 2.146 0 40 HEAB O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc(N2CCCC2=O)cc1 96116349 WHZIRFZJGHZJAC-SFHVURJKSA-N 406.442 2.283 0 40 HEAB biogenic CCN1CC[C@@]2(CN(CCOC)CC23CCN(C(=O)c2cccs2)CC3)C1=O 96262791 LRRXVCLUWAMTIU-OAQYLSRUSA-N 405.564 2.171 0 40 HEAB CN(C)[C@H](CNc1c(N2CCN(c3ccccc3)CC2)c(=O)c1=O)c1ccccc1 101696646 KEOMFCGDGULYNF-HXUWFJFHSA-N 404.514 2.324 0 40 HEAB O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)NCCc1ccc(F)c(Br)c1 102138818 SBGSVXFJKBEKEH-SYWGBEHUSA-N 421.266 2.054 0 40 HEAB COC(=O)c1ccc(N2C(=O)C[C@@H](SC(=S)N3C[C@H](C)O[C@@H](C)C3)C2=O)cc1 215684655 PIHYJHDMCNFQJE-SLEUVZQESA-N 422.528 2.232 0 40 HEAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NC3CC3)cc2C)cc1 223052040 YJLIAFSJEUBRAO-UHFFFAOYSA-N 418.515 2.182 0 40 HEAB CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)C)c(C)c2)cc1 223247641 DIGOPWCKFVWBRT-UHFFFAOYSA-N 405.476 2.221 0 40 HEAB COCCCNC(=S)Nc1nc(N2CCOCC2)cc(N2C[C@@H](C)C[C@@H](C)C2)n1 225900796 YZRRXLRQYIFASB-IYBDPMFKSA-N 422.599 2.118 0 40 HEAB COc1c(O)cccc1[C@@H]1CC(c2ccsc2)=NN1C(=O)CN1CCN(C)CC1 226787022 RVMBEKDAVJMWPH-SFHVURJKSA-N 414.531 2.387 0 40 HEAB CC(=O)N1CCC[C@H]1c1nc(C(=O)N2CCN(c3ccncc3)CC2)c2ccccn12 306133005 LYOZVNXBQQRICX-FQEVSTJZSA-N 418.501 2.375 0 40 HEAB C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N(c1ccc(Cl)cc1)S(C)(=O)=O 408626478 XIHZGJHQBMINKK-GFCCVEGCSA-N 407.879 2.480 0 40 HEAB CCN1CCC[C@H]1CNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccccc1C 408709032 OHZBLNQBXRBQOL-IBGZPJMESA-N 422.529 2.464 0 40 HEAB O=C(c1ccc(N2C(=O)c3cncnc3C2=O)cc1)N1CCN(c2ccccc2)CC1 408975951 NXTNRYLRJRIEMU-UHFFFAOYSA-N 413.437 2.240 0 40 HEAB CCc1ccc(S(=O)(=O)N[C@H](Cc2ccc3c(c2)OCCCO3)C(=O)O)s1 577927746 PWRZOXOCPKTBGR-CQSZACIVSA-N 411.501 2.446 0 40 HEAB CN(Cc1ccc(OCc2nccn2C)cc1)C[C@]1(O)CCCN(c2ncccn2)C1 585269898 PBFZPKFJHVMHOK-HSZRJFAPSA-N 422.533 2.252 0 40 HEAB CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@@]32C(=O)C[C@H](O)[C@@H](O)[C@@H](O)CC1 585660660 PLGNVFSTPJUFKJ-DQXGBMMFSA-N 419.562 2.128 0 40 HEAB biogenic,in-vitro COc1cc(C(=O)N2CCCCc3ccccc3OC[C@@H](O)[C@@H](O)CC2)ccn1 643575654 XHSSDZSTKUHPCO-RBUKOAKNSA-N 400.475 2.060 0 40 HEAB O=C(c1ccnnc1)N1CCCCCc2cc(Cl)ccc2OC[C@@H](O)[C@@H](O)CC1 1615161620 OJNDGKRFQSCNDP-RBUKOAKNSA-N 419.909 2.490 0 40 HEAB Cn1ccc(C(=O)N2CCC[C@]3(CC=CCc4ccccc4OCC(=O)NC3)C2)n1 2037819046 WQQCHHYERLRZGP-QHCPKHFHSA-N 408.502 2.340 0 40 HEAB Cn1c(=O)c2c(ncn2CCOC2c3ccccc3CCc3ccccc32)n(C)c1=O 664888 OYSOBTYBPJGFIZ-UHFFFAOYSA-N 416.481 2.339 0 40 HEAB COc1ccc(C(=O)N2CCN(C(=O)c3cccc(OC)c3OC)CC2)cc1OC 782934 HDHTVMBKKCXMPV-UHFFFAOYSA-N 414.458 2.319 0 40 HEAB NC(=O)COC(=O)c1cccnc1SCC(=O)Nc1ccccc1OC(F)F 3533060 WJDHZGXLRYCHCH-UHFFFAOYSA-N 411.386 2.056 0 40 HEAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCO)C(=S)NC[C@H]3CCCO3)cc2c1 4132724 SKFQJMYAGCEDGP-GOSISDBHSA-N 403.548 2.383 0 40 HEAB O=C(Cn1ccn(-c2ccc(F)c(F)c2)c(=O)c1=O)NCc1ccccc1Cl 4569961 GVBWLDYOHREPQX-UHFFFAOYSA-N 405.788 2.247 0 40 HEAB CCOC(=O)Cc1sc(NC(=O)CSc2nc(C)c(CC)c(=O)[nH]2)nc1C 4594007 ORTRZDZNTFJNFH-UHFFFAOYSA-N 410.521 2.242 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccco3)C2)cc1OC 4813802 DMGJPIFPNKNADY-CQSZACIVSA-N 408.476 2.014 0 40 HEAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O 6910804 HYWNESOCYXUVQG-HSZRJFAPSA-N 406.486 2.193 0 40 HEAB Cc1noc(C)c1CCC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 7541084 RAIPBHYARRBWHS-UHFFFAOYSA-N 411.911 2.411 0 40 HEAB O=C(Cc1ccc2c(c1)OCCO2)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 8429646 URUJSDGGADJSGE-SFHVURJKSA-N 401.484 2.216 0 40 HEAB Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 8491814 HTYJYNUNVOMFIY-UHFFFAOYSA-N 416.499 2.303 0 40 HEAB Cc1nn(CC(=O)N[C@H](Cn2nnc3ccccc32)C(C)C)c(=O)c2ccccc12 12145045 VXFIRFSPOCFVNJ-LJQANCHMSA-N 404.474 2.291 0 40 HEAB COCC(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12785829 KKRKWHVKDDDGGX-UHFFFAOYSA-N 412.490 2.037 0 40 HEAB CC(C)(C)c1ccccc1NC(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O 12853658 GXAJXKKJDSYRNR-UHFFFAOYSA-N 401.463 2.330 0 40 HEAB C[C@@H](OC(=O)C1=NN(c2ccccc2)C(=O)CC1)C(=O)N1CC(=O)Nc2ccccc21 12897284 NMXJNVYZPYBCQF-CQSZACIVSA-N 420.425 2.086 0 40 HEAB CCOC(=O)c1c(C)oc2ncn(CC(=O)N(C)Cc3ccc(F)cc3)c(=O)c12 13012555 RCLJWJOVAZJQFZ-UHFFFAOYSA-N 401.394 2.272 0 40 HEAB CC(C)NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3F)CC2)c1 13096294 BNHYFXBPUXRQJY-UHFFFAOYSA-N 405.495 2.475 0 40 HEAB CCOC(=O)c1c(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)sc2c1CCCC2 13790095 FMQKCQXPTCLCLL-GFCCVEGCSA-N 414.549 2.414 0 40 HEAB CNC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3cc4ccccc4o3)C2=O)cc1 14370468 CCBYYJXGGJJNAN-QFIPXVFZSA-N 420.425 2.198 0 40 HEAB CS(=O)(=O)NCCc1ccc(C(=O)COC(=O)C2=Cc3ccccc3OC2)s1 15517052 IFYJCUNSDBNVES-UHFFFAOYSA-N 421.496 2.042 0 40 HEAB CCN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1)[C@H]1CCS(=O)(=O)C1 15953098 QZKNSEQZLOWANZ-LBPRGKRZSA-N 420.516 2.346 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)ccc1OC 16308732 OECAXYNOQXRZCB-MRXNPFEDSA-N 414.487 2.457 0 40 HEAB Cc1cc(F)ccc1S(=O)(=O)N1CC[C@@H](c2nc(-c3ccccn3)cc(=O)[nH]2)C1 19571493 YLYKCRADENCSDZ-CQSZACIVSA-N 414.462 2.458 0 40 HEAB CNc1cc(C(=O)N2Cc3cn(C)nc3[C@H](C(=O)NCc3ccccc3F)C2)ccn1 19701494 JPWXQAFSKMKUQK-QGZVFWFLSA-N 422.464 2.052 0 40 HEAB Cc1ccc([C@H](CNC(=O)c2ccc(-n3nnnc3C)cc2)N2CCOCC2)cc1 19717020 FLDIKTIKODGQHM-NRFANRHFSA-N 406.490 2.082 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)NCCNC(=O)c3cccc4[nH]ccc34)CC2=O)cc1 20744394 LRQMOJWUGLBYTE-HNNXBMFYSA-N 420.469 2.076 0 40 HEAB CCS(=O)(=O)N1CCN(c2nc3sc4c(c3c(=O)n2C(C)C)CCCC4)CC1 20745638 KZNOEYJUZBJQRG-UHFFFAOYSA-N 424.592 2.389 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc2ccc(N(C)C)nc2)cc1 22419200 VULOPNIIUQTCRZ-GOSISDBHSA-N 420.535 2.488 0 40 HEAB Cc1cc(NC(=O)CN2CCN(CC(=O)C34CC5CC(CC(C5)C3)C4)CC2)no1 22840608 TXEPRYGGBIDVHG-UHFFFAOYSA-N 400.523 2.325 0 40 HEAB C[C@H](Nc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)C(=O)N1CCNC1=O 28385301 QPRZYKPSIVXKSI-LBPRGKRZSA-N 422.894 2.493 0 40 HEAB CC(=O)c1ccccc1OCCSc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C 32776445 KIWNMYIRXOCDHI-AWEZNQCLSA-N 409.533 2.166 0 40 HEAB CCOC(=O)[C@H]1CCCN(S(=O)(=O)N(C)Cc2ccccc2Br)C1 40086200 BELWXCREDQWDOL-AWEZNQCLSA-N 419.341 2.401 0 40 HEAB C[C@@H]1CN(Cc2ccc(C(=O)NCc3ccc(-n4cncn4)nc3)cc2)C[C@@H](C)O1 40107052 WAHCPMPVTFIRTO-IAGOWNOFSA-N 406.490 2.202 0 40 HEAB CCOc1ccccc1CN(C)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 40155957 JEOQREVZRWDJPM-UHFFFAOYSA-N 418.515 2.378 0 40 HEAB CCSc1n[nH]c(-n2ccc3nc4ncnn4c(-c4ccc(F)cc4)c3c2=O)n1 40398334 OCSMWZOALWJYDX-UHFFFAOYSA-N 408.422 2.465 0 40 HEAB CC(C)Cc1nnc(NC(=O)CNC(=O)N2CCN(c3ccc(F)cc3)CC2)s1 49544996 NWBATLOICMLEEN-UHFFFAOYSA-N 420.514 2.346 0 40 HEAB Cc1ccc(S(=O)(=O)NCCNC(=O)NC[C@]2(N(C)C)CCC[C@H](C)C2)cc1 57819991 TXNQRZRBOBYHFB-PXNSSMCTSA-N 410.584 2.083 0 40 HEAB CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2 58031637 ZPYLRGHQCDWSFN-LLVKDONJSA-N 417.512 2.230 0 40 HEAB CC(C)C(=O)Nc1nc(CC(=O)N2CCC[C@H](c3nnc4n3CCC4)C2)cs1 58101379 RWKWJNURNSKONK-ZDUSSCGKSA-N 402.524 2.224 0 40 HEAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)Nc1ccc(N2CCOCC2)c(F)c1 84350235 SXFGCKBRKJEIIL-IEZWGBDMSA-N 422.526 2.327 0 40 HEAB CC[C@H](C(=O)N1CCC(C(=O)OC)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 219107982 WMIVLNCKXRSJEG-MRXNPFEDSA-N 416.927 2.296 0 40 HEAB COC(=O)c1c(NS(=O)(=O)c2nnc(NC(C)=O)s2)sc2c1CCCC2 224655210 WYWFTLSLEKPEEZ-UHFFFAOYSA-N 416.506 2.024 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3C)no2)s1 225202120 IATYSUZORMXMAL-UHFFFAOYSA-N 422.492 2.066 0 40 HEAB O=C(CN1CCC(O)(COc2ccccc2F)CC1)NCCOc1ccccc1 257217608 CZSSQLOQFIANLF-UHFFFAOYSA-N 402.466 2.227 0 40 HEAB NC(=O)[C@H]1CN(Cc2ccccc2)CCN1CC(=O)Nc1cccc2c1CCCC2 257344408 ZXBVGGADNBFQHN-JOCHJYFZSA-N 406.530 2.176 0 40 HEAB COC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 408594251 PJBDZDMYDTZSJZ-LBPRGKRZSA-N 419.341 2.001 0 40 HEAB CCNS(=O)(=O)c1cc(C(=O)NCCc2ccc(OC)cc2)ccc1OCC 408697913 MRJUADWZCYMAMN-UHFFFAOYSA-N 406.504 2.365 0 40 HEAB COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCC(=O)O 408985826 NMWKCIKBULEHSC-LJQANCHMSA-N 411.414 2.425 0 40 HEAB O=C(C[C@@H]1OC[C@H]2CN(Cc3ncc(C(F)(F)F)[nH]3)CC[C@@H]12)NCC(F)(F)F 1565550643 GEQROVGQURHTLW-MXWKQRLJSA-N 414.350 2.334 0 40 HEAB COc1ccc(Cn2ccn(C[C@@H]3CC(=O)N(Cc4ccccc4)C3)c(=O)c2=O)cc1 1889260575 HHBBFMXONRDRIY-FQEVSTJZSA-N 419.481 2.116 0 40 HEAB O=C(NCCCn1ccnc1)C1=NO[C@@]2(CCCN(Cc3ccc(F)cc3F)C2)C1 2056225882 DUODIOSEGDDFIW-NRFANRHFSA-N 417.460 2.479 0 40 HEAB Cc1ccc(C(=O)NC(=S)NC[C@H]2CCCO2)cc1I 1298499 XGEYPNNSFUDEQV-LLVKDONJSA-N 404.273 2.383 0 40 HEAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(OC)c(OC)c1 2647408 DVMKOUOHKKLIRR-KRWDZBQOSA-N 404.488 2.419 0 40 HEAB O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)NCc1ccccc1Cl 3419980 DGNUGFCSHATBOQ-UHFFFAOYSA-N 411.845 2.469 0 40 HEAB CN(C(=O)COC(=O)c1ccccc1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 3521231 NQKGIUGNANZJQN-GOSISDBHSA-N 401.484 2.080 0 40 HEAB O=C(O)CCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC(=O)Nc3ccccc3)c(=O)n1C2 4259163 TVPDSFNEJROSHQ-LSDHHAIUSA-N 424.457 2.303 0 40 HEAB biogenic,in-vitro CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1n[nH]c2ccccc12 4824271 GPRDUQXIBHOXKS-UHFFFAOYSA-N 400.822 2.470 0 40 HEAB CC[C@H](C)NC(=O)Cn1c2cc(OC)c(OC)cc2c2nc3n(c(=O)c21)CCS3 4973420 AWNUCYGYWVAVIP-NSHDSACASA-N 416.503 2.389 0 40 HEAB COc1ccc(CCNC(=O)c2nnn(-c3ccccc3Cl)c2N)cc1OC 4984983 NXBFIMSYHKJNRI-UHFFFAOYSA-N 401.854 2.493 0 40 HEAB CCOc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccccc4F)c3n2)c1O 5143448 YGLBQGFVAINSTP-UHFFFAOYSA-N 409.377 2.118 0 40 HEAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)c(C)c3)c2)CC1 5558664 DNMKEPLXLAESSQ-UHFFFAOYSA-N 415.515 2.409 0 40 HEAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O 5797741 ADURGKXUFLEBHY-QHCPKHFHSA-N 407.470 2.437 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 6083359 DGSJYSGVPPYDOW-UHFFFAOYSA-N 401.532 2.331 0 40 HEAB CC(C)Oc1ccc(CNC(=O)C(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1 6719593 UTUIDKXKAWWGTB-UHFFFAOYSA-N 401.488 2.378 0 40 HEAB CSc1cccc(NC(=O)Cn2nnc(C(=O)NCc3ccc(C)cc3)c2N)c1 6999330 OUSDCNJCNXJFBX-UHFFFAOYSA-N 410.503 2.459 0 40 HEAB C[C@H](NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)c1ccc2c(c1)OCO2 8131209 ISJRCZDYTNQDNU-LFVRLGFBSA-N 421.453 2.376 0 40 HEAB C[C@H](NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)c1ccc(-n2ccnc2)cc1 9646040 VTSCRNBIGGABNH-HNNXBMFYSA-N 423.498 2.130 0 40 HEAB CCN(CC)CCn1c(C)cn2c3c(=O)n(Cc4ccccc4C)c(=O)n(C)c3nc12 10233405 SJZYVPHBOINWOJ-UHFFFAOYSA-N 422.533 2.156 0 40 HEAB COc1ccc(NC(=O)COC(=O)c2ccco2)cc1S(=O)(=O)N1CCCCC1 10668564 BWGYLURMMUJDIS-UHFFFAOYSA-N 422.459 2.258 0 40 HEAB Cc1nn(-c2ccccc2)nc1C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1 11525811 KMZXPSOWMWZXIS-UHFFFAOYSA-N 418.501 2.409 0 40 HEAB C[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2)C1=O 12005986 UYCDKPUSNSMNEN-GFCCVEGCSA-N 402.428 2.023 0 40 HEAB in-vitro Cc1ccc2c(c1)cc(C)c1nn(CC(=O)NC[C@H]3COc4ccccc4O3)c(=O)n12 12182014 BACSDQBQROWDHG-KRWDZBQOSA-N 418.453 2.222 0 40 HEAB Cc1nn(C)c(C)c1CCC(=O)NCCc1cc2nc(-c3ccncc3)ccn2n1 12186671 VROSWMVVFDZEDB-UHFFFAOYSA-N 403.490 2.433 0 40 HEAB Nc1nc(CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)nc(Nc2ccccc2)n1 12641610 QREHLOSLDWSFGJ-NRFANRHFSA-N 401.430 2.091 0 40 HEAB CC(C)CCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 13551824 FYDYDQJLVBDGKR-UHFFFAOYSA-N 400.504 2.455 0 40 HEAB CC(=O)N1CCN(C(=O)CCc2csc(NC(=O)NC3CCCCC3)n2)CC1 16978602 RMMGJFXVFGYLPR-UHFFFAOYSA-N 407.540 2.221 0 40 HEAB O=C(Cc1n[nH]c(=O)c2ccccc12)NCCn1cc(-c2ccncc2)c(C2CC2)n1 19376140 SDYZWLNOLQCEQX-UHFFFAOYSA-N 414.469 2.418 0 40 HEAB O=C(N[C@H](Cc1cc(=O)[nH]c(-c2ccccn2)n1)c1ccc(F)cc1)c1cnccn1 19402942 GVHFWQBILZTOOT-GOSISDBHSA-N 416.416 2.475 0 40 HEAB COc1cc2c(cc1CN1C[C@@H](c3ccncc3)[C@@]3(CCCC(=O)N3)C1)OCCO2 19550613 QTHSIVUEGXQBRX-FDDCHVKYSA-N 409.486 2.500 0 40 HEAB CC(C)N1CCC(NC(=O)Cn2cc(NC(=O)Cc3ccccc3F)cn2)CC1 19749821 MWOSSJDXUKZTMK-UHFFFAOYSA-N 401.486 2.192 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCCC2)cc1OC 22246605 SGSLHRGUJHENTC-GOSISDBHSA-N 418.515 2.216 0 40 HEAB CN1CCN([C@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)c2ccsc2)CC1 22766164 ARGCNPZIXLTORD-GOSISDBHSA-N 420.966 2.123 0 40 HEAB CN(Cc1ccccc1N1CCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cn1 23844679 CAODOOQVELTTCV-UHFFFAOYSA-N 416.547 2.339 0 40 HEAB COC(=O)C1(NC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)CCCCC1 25175223 WBUGVXPKOMMSAN-UHFFFAOYSA-N 422.547 2.396 0 40 HEAB O=S(=O)(Nc1cccc2cccnc12)c1cccc(S(=O)(=O)NC2CC2)c1 26228253 JGFKZFUISVFUSO-UHFFFAOYSA-N 403.485 2.476 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCCc2nc3ccccc3[nH]2)s1 26302936 NUTMEDUFUAPBMA-INIZCTEOSA-N 418.544 2.445 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccccn1 27653194 YGDFZBFEAGYCNJ-GOSISDBHSA-N 405.476 2.185 0 40 HEAB Cc1cc(C)nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1 29363762 SLFDQJGPFINAAN-UHFFFAOYSA-N 411.325 2.367 0 40 HEAB Cn1cc(NS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)cn1 32630773 IZTBWMJPSXROMZ-UHFFFAOYSA-N 400.247 2.074 0 40 HEAB COc1cc(CNC(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)ccn1 32795328 BSYGMTLHJBVHGF-UHFFFAOYSA-N 418.519 2.264 0 40 HEAB C[C@@H](OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)N(C)C2CCCCC2)CC1 40088951 BJMCANUKICPWHU-GOSISDBHSA-N 423.579 2.245 0 40 HEAB C[C@H]1CN(Cc2ccccc2CNC(=O)c2cccnc2-n2cncn2)C[C@H](C)O1 40121459 KNTCIARHNNBTRX-IRXDYDNUSA-N 406.490 2.202 0 40 HEAB CS(=O)(=O)NC[C@H]1CCCN(C(=O)c2ccccc2SC[C@H]2CCCO2)C1 40122630 BBBYQVYMIIUGKN-HZPDHXFCSA-N 412.577 2.359 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(O)=N3)n1 40266656 PAGQXBCKCZFINW-IBGZPJMESA-N 414.443 2.029 0 40 HEAB CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cn1 44881836 QYXNXFVBWGAVMU-UHFFFAOYSA-N 415.515 2.116 0 40 HEAB C[C@@H](NC(=O)Nc1ccc(-n2cncn2)cc1C(F)(F)F)C(=O)NCC(F)(F)F 58159999 VKIBGKARAPJLQL-MRVPVSSYSA-N 424.305 2.475 0 40 HEAB CCOC(=O)C[C@H](c1cn[nH]c1-c1ccc(OC)cc1)c1oc(CO)cc(=O)c1O 71284338 SVFDEZMEHUIHEA-OAHLLOKOSA-N 414.414 2.322 0 40 HEAB O=C(Nc1nc2c(s1)CN(C(=O)c1cnn(-c3ccccc3)n1)CC2)[C@H]1CCCO1 77191992 ZXEFOUBTNMOIHF-MRXNPFEDSA-N 424.486 2.040 0 40 HEAB O=C(O)C[C@H](CC(=O)NCC1CCN(S(=O)(=O)C2CC2)CC1)c1cccs1 90607348 NXNRRIPKJDFURL-AWEZNQCLSA-N 414.549 2.017 0 40 HEAB C[C@H](NC(=O)c1cccn1-c1cccc(I)c1)C(=O)N(C)C 95389928 RHRCKQUSIGTOAO-NSHDSACASA-N 411.243 2.288 0 40 HEAB COc1ccc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2ccc(C)s2)cc1OC 95393700 DPDLJCOLXIJWPV-CYBMUJFWSA-N 406.460 2.136 0 40 HEAB CN1CCO[C@H]([C@H](NC(=O)CNC(=O)Cc2ccccc2)c2ccc(Cl)cc2)C1 95451940 YDYXDBOLJJIPGP-SIKLNZKXSA-N 415.921 2.187 0 40 HEAB COC(=O)[C@@H]1CCCN1c1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl 97104028 BTWMSFZACOMICA-JTQLQIEISA-N 402.760 2.442 0 40 HEAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1N1C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C1=O)[C@H]1C=C[C@H]2C1 102108729 NRBZUSQHEVRNRF-LXUKPJCLSA-N 400.434 2.310 0 40 HEAB COc1ccc(OC)c(N([C@@H](C)C(=O)NCc2cccc(C)c2)S(C)(=O)=O)c1 220220358 INMWXFURBHARNL-HNNXBMFYSA-N 406.504 2.483 0 40 HEAB CC[C@@H](NC(=O)c1cccc(N(C)S(C)(=O)=O)c1)c1ccc(S(C)(=O)=O)cc1 222423664 QAGDENFDDKXYSW-GOSISDBHSA-N 424.544 2.367 0 40 HEAB CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)Cc1ccccc1Cl 222811675 JKJZRZLYOFBQIB-UHFFFAOYSA-N 410.879 2.147 0 40 HEAB Cc1nn(CCCNC(=O)Cn2cc(I)cn2)c2ccccc12 223438946 NRBZVWBGEXECDL-UHFFFAOYSA-N 423.258 2.352 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)N(C)Cc2ccc(OC)cc2OC)ccc1OC 223880012 RGDZNVFCBGRWNM-UHFFFAOYSA-N 422.503 2.283 0 40 HEAB COC(=O)[C@H]1CN(C(=O)c2ccc(Cl)c(NS(C)(=O)=O)c2)c2ccccc2O1 225970307 FEWUCPFDWPQUEC-MRXNPFEDSA-N 424.862 2.292 0 40 HEAB CNC(=O)[C@@]1(Cc2cc(-c3ccccc3)no2)CCN(C(=O)C2CCN(C)CC2)C1 257212721 CERDGPYPEPTHTA-HSZRJFAPSA-N 410.518 2.191 0 40 HEAB CCn1c(O)nc2cc(C(=O)Nc3ccn(CCc4ccncc4)n3)ccc2c1=O 503350561 VUCOXCGTBCXQMW-UHFFFAOYSA-N 404.430 2.209 0 40 HEAB CC[C@H]1CN(S(=O)(=O)c2ccccc2S(N)(=O)=O)c2cccc(Cl)c2O1 543164168 VFRIMRHWIABOLX-NSHDSACASA-N 416.908 2.354 0 40 HEAB CC(C)c1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 575422554 LVHAYNUWMPPLFC-UXHICEINSA-N 423.556 2.159 0 40 HEAB O=C(CN1CCOCC1)N1CCC[C@]2(CCCN2c2ncnc3ccccc23)CC1 585100659 RZOBCVYWBSJDFB-QHCPKHFHSA-N 409.534 2.314 0 40 HEAB Cc1nc(N2CCC(NC(=O)c3cnn4c3OCCC4)CC2)cc(C(F)(F)F)n1 585149481 XGBQFVGMIMIXQT-UHFFFAOYSA-N 410.400 2.182 0 40 HEAB CC(C)CNC(=O)C[C@H]1CC2(CCN(S(=O)(=O)N(C)C)CC2)Oc2ccccc21 1251070623 ZDBTUYPTOBZTEQ-KRWDZBQOSA-N 423.579 2.356 0 40 HEAB O=c1c2ccc(F)cc2ncn1CC1CCN(CC2CCS(=O)(=O)CC2)CC1 1888869730 ZKXYRXWZUJYWOV-UHFFFAOYSA-N 407.511 2.072 0 40 HEAB CC(=O)Nc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)cc1 807117 UPKUOZXNQYLEFJ-UHFFFAOYSA-N 402.414 2.179 0 40 HEAB COc1ccc(OC)c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)c1 932402 WLSYYIPWQUTBMD-UHFFFAOYSA-N 415.431 2.139 0 40 HEAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1 983581 PDMWGHBGJCQBNH-UHFFFAOYSA-N 420.487 2.410 0 40 HEAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@H]1c1ccccc1 2227472 GJZQWFUJWDYITH-UXHICEINSA-N 406.486 2.215 0 40 HEAB COC(=O)[C@@]1(C(F)(F)F)N=C(N2CCOCC2)Oc2c1c(C)nn2-c1ccccc1 2270272 IYGPYKGUONIGEJ-SFHVURJKSA-N 424.379 2.192 0 40 HEAB CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)NCc2ccc(OC)c(OC)c2)c1C 3483688 DDAPTCZVLAANTC-UHFFFAOYSA-N 418.446 2.299 0 40 HEAB CCOC(=O)c1sc(NC(=O)CSc2nc(=O)[nH]c3c2CCCC3)nc1C 4316956 FWWMXIDRACVWBG-UHFFFAOYSA-N 408.505 2.321 0 40 HEAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)O[C@@H]2CCOC2=O)c1 4836088 VOVRJZVRRISAJD-SCLBCKFNSA-N 401.440 2.299 0 40 HEAB NC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(F)c(Cl)c3)cc2)C1 4848496 JFMRWFAFROKWNH-LLVKDONJSA-N 405.813 2.335 0 40 HEAB CCOC(=O)C1=C(COC(=O)CCC(=O)c2cc(C)sc2C)NC(=O)N[C@H]1C 4883530 QAKDSMSSCUWYGQ-NSHDSACASA-N 408.476 2.390 0 40 HEAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 4895470 OKYQFGQKZGUEDJ-XHSDSOJGSA-N 416.565 2.096 0 40 HEAB Cc1ccccc1Cn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 4930059 REURKUJKSJUHPH-UHFFFAOYSA-N 417.513 2.422 0 40 HEAB CCCNS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1 4998843 UAJZHGFBIPBZSC-UHFFFAOYSA-N 419.503 2.459 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c1 5222270 WHEXASHAGHVEDM-CYBMUJFWSA-N 410.879 2.441 0 40 HEAB COC(=O)C1=C(C)[C@](C(C)=O)(C(=O)OC)N(C(C)=O)C(C)=C1c1ccc(OC)cc1 5231783 RKYZRSAOZSBTHW-QFIPXVFZSA-N 415.442 2.279 0 40 HEAB COc1cc(N2CCOCC2)ccc1/C=C(\C#N)C(=O)NCc1ccc2c(c1)OCO2 5879757 PPQCYPZOHHWBMN-WOJGMQOQSA-N 421.453 2.484 0 40 HEAB Cc1cccc(N2C(=O)NC(=O)/C(=C\c3cn(CC(N)=O)c4ccccc34)C2=O)c1C 6268101 QCJGGUNTSPKZMT-LICLKQGHSA-N 416.437 2.410 0 40 HEAB O=C(NCCc1c[nH]c2ccccc12)[C@H]1[C@H]2C=C[C@]3(CN(Cc4ccco4)C(=O)[C@H]13)O2 6624432 HIZDGMOITDTFEJ-MDAIXWLXSA-N 417.465 2.402 0 40 HEAB biogenic Cc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1 7842531 BGGDUNQWQJTLPR-UHFFFAOYSA-N 418.515 2.133 0 40 HEAB COc1ccc(OC)c(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c1 7940077 JWFNJQWKRDWVQG-INIZCTEOSA-N 412.442 2.234 0 40 HEAB CCNC(=O)[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 8131445 GRBXCTFATGCZFN-ZDUSSCGKSA-N 415.943 2.159 0 40 HEAB O=C([C@@H]1CN(C(=O)c2cccc(-n3cnnn3)c2)c2ccccc2O1)N1CCCCC1 8133240 GVMDTVWYYBVKRJ-FQEVSTJZSA-N 418.457 2.083 0 40 HEAB Cc1nc2ccccc2n1CCNC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1 8135924 BBGKJGAOMZQILQ-UHFFFAOYSA-N 419.485 2.018 0 40 HEAB CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1 9356443 JLHIDGIRIMVDRP-CQSZACIVSA-N 417.487 2.219 0 40 HEAB CN(C)S(=O)(=O)N1CCC(C(=O)NCCSCc2ccccc2Cl)CC1 10331126 BLMNFBGDTVJWMZ-UHFFFAOYSA-N 420.000 2.208 0 40 HEAB CC[C@H](C)N(C(=O)COC(=O)c1nc(Cl)ccc1Cl)[C@H]1CCS(=O)(=O)C1 11710757 ZVFWWTAOIUUKFZ-QWRGUYRKSA-N 423.318 2.359 0 40 HEAB O=S(=O)(c1ccc(F)cc1)N1CCC(c2cc(O)nc(-c3cnccn3)n2)CC1 12258525 XMGWRWVNRAIWGB-UHFFFAOYSA-N 415.450 2.347 0 40 HEAB O=C(N[C@@H]1CCCOC1)c1cc(C2CCN(S(=O)(=O)c3ccccc3)CC2)no1 19373609 VCTWUUOTYHZYHE-MRXNPFEDSA-N 419.503 2.152 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)N2CCC(c3cc4ncccc4[nH]3)CC2)CC1 19520264 RGVQSUCLVVXXHL-UHFFFAOYSA-N 404.536 2.331 0 40 HEAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCO)c(C)c1 19931302 QABIVUJRRAEFKV-LJQANCHMSA-N 404.532 2.000 0 40 HEAB COc1cccc(O[C@@H](C)C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)c1 20495858 XALKORHRQPNMOL-AWEZNQCLSA-N 404.488 2.302 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)CC2=O)cc1 20734664 GHTFQMNZBNHZAI-HNNXBMFYSA-N 403.479 2.127 0 40 HEAB CCOc1ccccc1C(=O)NCC(=O)N1CCN(Cc2ccc(OC)cc2)CC1 21959278 IPPHUJDQKNHEOJ-UHFFFAOYSA-N 411.502 2.168 0 40 HEAB C[C@H]1C(=O)N(Cc2nnc3n(C)c(=O)c4ccccc4n23)C(=O)N1c1ccc(F)cc1 22026115 ZXJCLNYNPMELOI-LBPRGKRZSA-N 420.404 2.078 0 40 HEAB Cn1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)c2cc(F)ccc21 22236429 YMKLBOLHHPZGGB-UHFFFAOYSA-N 423.444 2.364 0 40 HEAB CC(C)COC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c1ccccc1Br 22865319 FVRXALOWQGZTMG-CQSZACIVSA-N 420.325 2.181 0 40 HEAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2CCN(CCO)CC2)c1 25637798 DVAITLHBTHXFKN-UHFFFAOYSA-N 424.476 2.437 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)NC[C@@H](C(C)C)N3CCOCC3)CC2)c(F)c1 26302002 PMTLUHCMVRZFHH-NRFANRHFSA-N 420.529 2.217 0 40 HEAB COC(=O)[C@@H](CC(C)C)NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3 30849135 ZWHVSLLZRLCRGV-CQSZACIVSA-N 405.520 2.431 0 40 HEAB Cn1ccnc1[C@H](NC(=O)NCc1cccnc1N1CCOCC1)c1ccccc1 32802300 UIZLXPZHZCOSGY-LJQANCHMSA-N 406.490 2.241 0 40 HEAB CCN1CCN(c2ccc(NC(=O)[C@H](Cc3ccccc3)NC(N)=O)cc2C)CC1 32843061 TWJKJIJUAFGVCS-FQEVSTJZSA-N 409.534 2.355 0 40 HEAB CCCCN1C(=O)C[C@@H](C(=O)NCCCN2CCOCC2)[C@H]1c1ccc(OC)cc1 40025423 QCCWIXXONAUBMJ-IFMALSPDSA-N 417.550 2.223 0 40 HEAB CCN(CC)[C@H](CNC(=O)N1CCN(c2ncccn2)CC1)c1cccc(OC)c1 40071233 ICJVJTRXSQSZMO-HXUWFJFHSA-N 412.538 2.400 0 40 HEAB CCOC(=O)c1c(NC(=O)N2CCCC[C@H]2CNS(C)(=O)=O)sc(C)c1C 40151549 FENCFOBJRKKXEY-ZDUSSCGKSA-N 417.553 2.477 0 40 HEAB COC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O 59326155 YIUWUUQZNKJYEM-SFHVURJKSA-N 405.407 2.080 0 40 HEAB Cc1ccc(N2N=C(C(=O)Nc3ccc(Cl)c(C(=O)N(C)C)c3)NCC2=O)cc1 59850511 XXWUJEJZBGIAID-UHFFFAOYSA-N 413.865 2.239 0 40 HEAB NC(=O)C1CCN(C(=O)[C@@H]2[C@H]3CC[C@]4(CC(=O)c5cc(Cl)ccc5O4)[C@H]32)CC1 72334233 OJKJRCDGIWWPDW-QFDFAYKQSA-N 402.878 2.424 0 40 HEAB COCCn1nnn(-c2ccc(NC(=O)c3ccccc3Br)cc2)c1=O 77100118 JVYNOXBEQJZRBO-UHFFFAOYSA-N 418.251 2.090 0 40 HEAB O=C(Cn1nnc2ccccc21)Nc1cc(N2CCN(c3ccccc3)CC2)ncn1 77100899 FXCSZICQPUCPTD-UHFFFAOYSA-N 414.473 2.187 0 40 HEAB CCOC(=O)/C=C/c1ccc(NC(=O)NCC(C)(C)N2CCS(=O)CC2)cc1 79021117 LNRWGVARFYPTBB-JXMROGBWSA-N 407.536 2.227 0 40 HEAB COCCCS(=O)(=O)NCC(=O)N[C@@H](c1ccccc1)c1ccc(C)c(C)c1 89643193 DXVYDAWVWLUCMW-NRFANRHFSA-N 404.532 2.465 0 40 HEAB COc1cccc(N2CCN(C(=O)[C@@H]3CC(=O)N(c4n[nH]c5ccccc45)C3)CC2)c1 96343929 PUYQUXAFSMMHJE-MRXNPFEDSA-N 419.485 2.273 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=S)N[C@H]3C[C@@H]4CC[C@@H]3C4)CC2)cc1 102255307 IBLVXLPQNQQXJF-RKVPGOIHSA-N 409.577 2.065 0 40 HEAB O=c1c(I)c(I)cnn1C1CCC1 217590441 BDSMZWGQUNLHBO-UHFFFAOYSA-N 401.973 2.178 0 40 HEAB CN([C@H](C(=O)NCC1(c2ccccc2)CCOCC1)c1ccccc1)S(C)(=O)=O 260762034 FYTXBDGZWYRKFH-FQEVSTJZSA-N 416.543 2.484 0 40 HEAB O=c1c(=O)n2c(nn1Cc1cccs1)[C@@]1(CCN(Cc3ccsc3)C1)CC2 306144130 YWTDISVRBRGEIM-IBGZPJMESA-N 400.529 2.124 0 40 HEAB C[C@H](NC(=O)c1ccc(CN2CCN(C)CC2)s1)c1nc(C(F)(F)F)no1 1142735031 SSWZUCKMTCXZRE-JTQLQIEISA-N 403.430 2.388 0 40 HEAB O=C1OC2(CN(Cc3ccc4c(c3)OCCO4)C2)[C@H]2CN(Cc3ccccc3)CCN12 1549161678 JDHBPAHTLMIQRA-JOCHJYFZSA-N 421.497 2.349 0 40 HEAB CNC(=O)c1cccc([C@H]2CN(C(=O)C(C)(C)NC(=O)c3ccccc3)CCN2C)c1 1848352603 XKQJFPRXICZEFD-HXUWFJFHSA-N 422.529 2.070 0 40 HEAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1OC 908901 LRNREMGFJGZAAJ-GQCTYLIASA-N 421.427 2.009 0 40 HEAB CCCc1cc(O)nc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n12 4250188 GNVTVIPPCGNHNX-UHFFFAOYSA-N 401.448 2.284 0 40 HEAB O=C(C[C@@H]1CS(=O)(=O)C[C@H]1CC(=O)NCc1ccccc1)NCc1ccccc1 4573510 FKNQJZYBHCIANV-WOJBJXKFSA-N 414.527 2.060 0 40 HEAB Cc1cccc(C)c1Nc1nnc(SCC(=O)N[C@H]2CCS(=O)(=O)C2)s1 5894493 URXYQMLGCYRYPB-LBPRGKRZSA-N 412.562 2.294 0 40 HEAB COc1ccccc1-c1nnc(SCc2cccc(S(=O)(=O)N(C)C)c2)n1N 6625536 MALLSWJUWPADIL-UHFFFAOYSA-N 419.532 2.210 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)Nc2cccc(F)c2)cc1C 7258570 GPFCPMJKTXEFGQ-AWEZNQCLSA-N 408.451 2.291 0 40 HEAB O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1ncc(-c2ccc(F)cc2)o1 8225118 AKVWMNQEBAKIPL-UHFFFAOYSA-N 403.435 2.475 0 40 HEAB COc1cc(OC)c(OC)cc1CNC(=O)c1ccc(N2CCCS2(=O)=O)cc1 8404440 NLEQAJSYWMBBBE-UHFFFAOYSA-N 420.487 2.182 0 40 HEAB Cc1ccc(N2CCn3c2nn(CC(=O)Nc2cccc(Cl)c2)c(=O)c3=O)cc1 8849856 HPBRSZZIUIJWIX-UHFFFAOYSA-N 411.849 2.157 0 40 HEAB Cc1cccc(CNC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 10448322 WZWZUCCWWDPQMJ-OAHLLOKOSA-N 404.488 2.237 0 40 HEAB N[C@H](C(=O)NC1CCN(C(=O)CCn2ccc3ccncc32)CC1)c1ccccc1 12144269 MIJYZUMPAUFKKL-QFIPXVFZSA-N 405.502 2.234 0 40 HEAB CC(CO)(CO)NCc1cc2c(-c3cccc(F)c3)nn(-c3ccccc3)c2[nH]c1=O 12186515 UVNWBJIYPGXLCO-UHFFFAOYSA-N 422.460 2.353 0 40 HEAB COc1ccc(COC[C@@H](O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1 12733421 AWZXFEUZIOXPBM-SFHVURJKSA-N 424.432 2.308 0 40 HEAB O=C(NC[C@@H]1CCCO1)c1cc(S(=O)(=O)N2CCCC2)ccc1Br 12999635 UNHSMQTZOLARPF-LBPRGKRZSA-N 417.325 2.142 0 40 HEAB Cn1nc(-c2cccnc2)cc1CN1CCN(C(=O)COc2ccccc2F)CC1 19289013 RUIJPFBIDCXOEZ-UHFFFAOYSA-N 409.465 2.344 0 40 HEAB CCN(CC)c1ncc2c(=O)[nH]c(C3CCN(C(=O)c4cnc(C)cn4)CC3)cc2n1 19526542 NLQHCKFVVJZBQQ-UHFFFAOYSA-N 421.505 2.283 0 40 HEAB CCN1CCC[C@H]1CN(Cc1ccccn1)Cc1ccnc(N2CCN(C)CC2)n1 19527170 LALZLKQHKBADMQ-QFIPXVFZSA-N 409.582 2.110 0 40 HEAB CN1CCC(N(C[C@H]2CCCO2)S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1 19588123 CZZQMHMYAIKYKW-QGZVFWFLSA-N 406.504 2.057 0 40 HEAB COc1ccc(-c2nc(C3CCN(C(=O)C(C)(C)OC)CC3)[nH]c2C(N)=O)cc1 19698860 SGFVOXQUFHBDNY-UHFFFAOYSA-N 400.479 2.315 0 40 HEAB COCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C 19931304 TZXPVTVHDCAALU-LJQANCHMSA-N 404.532 2.264 0 40 HEAB Cc1noc(C)c1CSCC(=O)NCCNS(=O)(=O)c1cccc(Cl)c1 23131576 HMAKBBZLWDTJDV-UHFFFAOYSA-N 417.940 2.273 0 40 HEAB O=C(c1ccc(O)c(Cl)c1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 24243673 ZMCMKAAOCHGNIX-UHFFFAOYSA-N 404.879 2.073 0 40 HEAB O=C(CSc1nn2c(=O)c(Cc3ccccc3)nnc2s1)Nc1nccs1 27526628 CMNAEXKQIGMVCA-UHFFFAOYSA-N 416.513 2.324 0 40 HEAB CN(Cc1c(Cl)nc2sccn12)C(=O)CNC(=O)c1ccc2c(c1)OCO2 30821806 AQXFHYHCSRQSJP-UHFFFAOYSA-N 406.851 2.166 0 40 HEAB C[C@H](NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1 35288726 AIXSPIBFJIRTQZ-ZWKOTPCHSA-N 401.532 2.259 0 40 HEAB O=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H]1CSCN1C(=O)c1ccccc1 40556243 FMTLXIBMTWYAMQ-KRWDZBQOSA-N 410.451 2.041 0 40 HEAB COc1ccc(C)cc1NC(=O)Cn1nc2c(N3CCC[C@H](C)C3)nccn2c1=O 71328212 PZJQZAVKBVEPLM-HNNXBMFYSA-N 410.478 2.083 0 40 HEAB CCCn1ncc(C(=O)N2CCC[C@H]([C@@H]3Nc4ccccc4S(=O)(=O)N3)C2)c1C 72342541 IEZDYDGWOUDKIA-HNAYVOBHSA-N 417.535 2.184 0 40 HEAB O=C(NC1CCN(c2ccccn2)CC1)c1nccn2c(Br)cnc12 95455545 GYSNJAKZBSVNAL-UHFFFAOYSA-N 401.268 2.286 0 40 HEAB CCCCN(NC1=NS(=O)(=O)c2ccccc21)S(=O)(=O)c1ccc(C)cc1 95470278 NBOAZBPZQBDXCY-UHFFFAOYSA-N 407.517 2.440 0 40 HEAB COCCN1C(=O)c2ccccc2[C@H](C(=O)N[C@@H](C)C(=O)OC)C12CCCCC2 95471352 OCDWOEGJEMRUPL-MAUKXSAKSA-N 402.491 2.253 0 40 HEAB COCCN1CC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)[C@]2(CCN(C)C2=O)C1 96144028 FUFADQSSROOLAJ-JOCHJYFZSA-N 419.953 2.373 0 40 HEAB Cc1cccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cccnc3)C3(CCOCC3)C2)c1 96241005 OULSGQQAIFTXJC-LJQANCHMSA-N 415.515 2.446 0 40 HEAB COc1cc(CNC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)ccc1OC(F)F 103143393 VBDLLVIAAJQCGF-OKILXGFUSA-N 410.417 2.478 0 40 HEAB O=C(NC[C@H]1CN(C(=O)Nc2ccccc2)[C@H]2CCN1C2)c1cccc2c1OCO2 108367196 JWMJBBYVGYXCEH-IRXDYDNUSA-N 408.458 2.136 0 40 HEAB O=C(CSC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1nccs1 113481030 OHXGQMSFNNMJHJ-VXGBXAGGSA-N 406.558 2.381 0 40 HEAB C[C@@H](c1ccccc1)N1CC[C@@H](NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)C1 195529521 MRCZQNGIAVWYJZ-FUHWJXTLSA-N 406.486 2.032 0 40 HEAB CCOC(=O)c1ccccc1N(CC(=O)OC)S(=O)(=O)c1ccc(OC)cc1 224853341 RNDKFRGGKLTXEG-UHFFFAOYSA-N 407.444 2.240 0 40 HEAB O=C(Cn1cc(COc2ccc(F)cc2)nn1)Nc1ccc(N2CCOCC2)cc1 227161180 VVCVLAOLABOLFA-UHFFFAOYSA-N 411.437 2.472 0 40 HEAB Cc1cc(-c2ccccc2C(=O)O)nc([C@@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 257235602 GYNYQLPKPHJTPY-CQSZACIVSA-N 404.492 2.136 0 40 HEAB O=C(Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1 408571106 NOSKDLXQRMNOGO-UHFFFAOYSA-N 409.417 2.461 0 40 HEAB CC(C)n1cc(CN2CCC[C@]3(CC(C(=O)NCc4cscn4)=NO3)C2)cn1 585101122 FYNCQASKKVXPEG-IBGZPJMESA-N 402.524 2.348 0 40 HEAB Cc1nnc2ccc(NCc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)nn12 614309968 ROQOQADIULZAEU-AWEZNQCLSA-N 400.508 2.465 0 40 HEAB COc1ccc([C@@H](CC(=O)NCCN2CCCC2)c2oc(C)cc(=O)c2O)cc1 1547138425 AIOHFJLPONDROF-GOSISDBHSA-N 400.475 2.396 0 40 HEAB biogenic COc1ccc(CCn2c(=O)nc(O)c3ccc(-c4c(O)cc(C)oc4=O)nc32)cc1 1547208795 POCUUCVPZUAFPA-UHFFFAOYSA-N 421.409 2.383 0 40 HEAB biogenic CC(C)NC(=O)N1C[C@H]2CC[C@H](CNC(=O)CN(C)C(C)C)N2Cc2ccccc21 2055747062 BDVNIHROKQRTDB-WOJBJXKFSA-N 415.582 2.414 0 40 HEAB O=C(CN1CCC[C@@H](NS(=O)(=O)C2CC2)C1)Nc1cccc(C(F)(F)F)c1 2086875495 LGEIAZQKFYPQSN-CQSZACIVSA-N 405.442 2.190 0 40 HEAB CC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccc2c(c1)OCO2 814399 CNQUGKLNIMHOKY-QGZVFWFLSA-N 401.444 2.484 0 40 HEAB COc1ccc(O)c(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3Cc2ccccc2)c1 3324004 VRXPBSGGJBDQFA-UHFFFAOYSA-N 417.421 2.089 0 40 HEAB C[C@@H]1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n(C)c(=O)c2S1 4100179 TULMGZHFDPHPQU-SNVBAGLBSA-N 405.501 2.319 0 40 HEAB CCC(C)(C)NC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1C 4213690 LULNNYKIOMUAMB-UHFFFAOYSA-N 417.535 2.393 0 40 HEAB CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OC)cc2OC)n(C)c1=O 4249397 FSPHOMDQLRPFOE-UHFFFAOYSA-N 413.478 2.256 0 40 HEAB CCn1c(Oc2ccc(C(=O)c3ccccc3)cc2)nc2c1c(=O)n(C)c(=O)n2C 4625843 LTAJSNARABPNFN-UHFFFAOYSA-N 404.426 2.477 0 40 HEAB CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc([C@H]3CNC(=O)C3)cc1)OCO2 4727365 IVCVYOUFDSPGHI-CYBMUJFWSA-N 402.428 2.022 0 40 HEAB CCOC(=O)[C@]1(CCSC)N[C@@H](c2ccc(Cl)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21 4884340 YNGKJUVRHKTHDE-XMDUPGNXSA-N 410.923 2.270 0 40 HEAB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc1 6295367 QFRBSALYSKOLMY-FDIDWWNZSA-N 400.456 2.030 0 40 HEAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C2=NNC(=O)CC2)ccc1C 6623193 GJMQZLTVUXLPLK-UHFFFAOYSA-N 416.459 2.009 0 40 HEAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)OCc1nc2ccccc2s1 6946550 CQTWRZVFCZNNLP-UHFFFAOYSA-N 401.469 2.468 0 40 HEAB COc1ccc(CNC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1OC 7136763 GJWKHKKAZQUFAG-UHFFFAOYSA-N 412.895 2.440 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccccc2)c1 7768814 PMPKRKXNAMCJDT-UHFFFAOYSA-N 403.504 2.476 0 40 HEAB COc1ccc(OCC(=O)OCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1 7789256 NCBSUZHCHCIMKH-UHFFFAOYSA-N 401.371 2.187 0 40 HEAB COc1ccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(N)=O)cnn32)cc1OC 9409631 QISJCBNONXMMBR-AWEZNQCLSA-N 424.413 2.080 0 40 HEAB COC(=O)c1ccc(C)c(NCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)c1 10169958 SJQHFVVJIQFQOZ-GOSISDBHSA-N 416.499 2.414 0 40 HEAB CCCc1cnc2c(c1SCC(=O)OCc1ccccc1)c(=O)n(C)c(=O)n2C 10216849 WVGYHDPMPLBJOI-UHFFFAOYSA-N 413.499 2.420 0 40 HEAB Cc1ccc(NC(=O)CSc2nc(CC3CCCC3)n[nH]2)cc1S(N)(=O)=O 11886092 GFVMUOVSJSARKI-UHFFFAOYSA-N 409.537 2.224 0 40 HEAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)NCCC1=CCCCC1 11904558 YPPNVOYICBWUON-UHFFFAOYSA-N 412.533 2.230 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCCOC(C)C)C1 13580838 WXFPQWAVRSMKLB-OAHLLOKOSA-N 416.515 2.166 0 40 HEAB COc1ccccc1[C@@H]1CC(=O)c2cnc3[nH]n(-c4nc(C)cc(O)n4)c(=O)c3c2C1 13639694 UGKBPEQVNWDNGO-LBPRGKRZSA-N 417.425 2.439 0 40 HEAB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 14520399 ZZXVTAOFUCETEJ-FQEVSTJZSA-N 413.497 2.366 0 40 HEAB Cc1ccc(-n2ncc(C(=O)[C@H]3CCN(C(=O)CCn4nccc4C)C3)c2N)cc1 19213229 AMBJOUAIQNUBRY-KRWDZBQOSA-N 406.490 2.389 0 40 HEAB CCN1CCN([C@@H](c2ccc(OC)cc2OC)c2nnnn2Cc2ccccc2)CC1 19528038 ZZBOKZPSWVGEPG-QFIPXVFZSA-N 422.533 2.466 0 40 HEAB CN(C)C(=O)c1cnc(N(C)C)nc1-c1ccc(CNC(=O)c2ccccn2)cc1 19585408 FNCHUZKQBVOBBA-UHFFFAOYSA-N 404.474 2.236 0 40 HEAB Cn1cc(/C=C/C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)c(=O)n(C)c1=O 30013313 XRFMTTVFMZCEHL-RMKNXTFCSA-N 419.485 2.274 0 40 HEAB CS(=O)(=O)N1CCC(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 32771442 ACXBPVNGFFNEPJ-UHFFFAOYSA-N 400.566 2.437 0 40 HEAB CCOc1ncccc1CNC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 32803373 IUYONDRMODKQKZ-UHFFFAOYSA-N 415.469 2.085 0 40 HEAB C[C@H](NC(=O)Cn1c(=O)[nH]c(=O)c2ccccc21)c1ccc(OC(F)(F)F)cc1 32828338 MIEVDCMICNABDA-NSHDSACASA-N 407.348 2.466 0 40 HEAB C[C@@H](NS(=O)(=O)c1cccc(C(=O)N2CCC[C@H](C(N)=O)C2)c1)c1ccccc1 33026818 RAKDYGUBIIQBFK-QAPCUYQASA-N 415.515 2.064 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@H](C)c3ccccc3)CC2)cc1 34858763 QBHPNOAFYIVXGG-GOSISDBHSA-N 401.532 2.179 0 40 HEAB COC(=O)c1cc(OC)cc(OC)c1C(=O)c1coc(C[C@H](C)OC)c(OC)c1=O 35465695 SADAOVOLILWFIU-NSHDSACASA-N 420.414 2.261 0 40 HEAB biogenic,in-vitro CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2nc3ccccc3[nH]2)CC1 35598333 FVNDRVCEMWLVJO-UHFFFAOYSA-N 421.501 2.496 0 40 HEAB Cn1cc([C@@H](C(=O)O)N2CCN(CCc3ccncc3)CC2)c2cc(C(=O)O)ccc21 36360398 SIRKLDMZCVAPDS-NRFANRHFSA-N 422.485 2.258 0 40 HEAB Cc1nn(C)cc1S(=O)(=O)n1c(=O)cc(C(F)(F)F)c2cn(C(C)C)nc21 36621584 UPXKHLUEOFHGSQ-UHFFFAOYSA-N 403.386 2.077 0 40 HEAB Cc1cc(C)n(C[C@H](C)CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)o2)n1 40142502 AQYHLFQEDYJVET-CQSZACIVSA-N 408.524 2.334 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)[C@H](C)C(=O)N[C@H]2CCOc3ccccc32)cc1 47661852 CLEHTGAGUPSXHY-ACJLOTCBSA-N 402.472 2.447 0 40 HEAB O=C(Nc1ccc(-n2cncn2)cc1C(F)(F)F)N1CCN(c2ncccn2)CC1 47673346 AURWNSCVCOBNPF-UHFFFAOYSA-N 418.383 2.430 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCSCC2)nc1N 49007288 MRBFQYWKTCFPBH-UHFFFAOYSA-N 400.913 2.107 0 40 HEAB O=C(O)C[C@@H]1CCN(C(=O)N2CCOCC2)C[C@@H]1CC1=NCCc2cc(F)ccc21 49590583 NNIYCZXCKZZKQP-RDJZCZTQSA-N 417.481 2.426 0 40 HEAB biogenic,in-vitro COC(=O)Cc1nc(NC(=O)Cn2ccc3c(OC)cccc32)sc1C(=O)OC 61720888 OXWGZKILSGYAFI-UHFFFAOYSA-N 417.443 2.247 0 40 HEAB CC[C@]1(C)NC(=O)N(NC(=O)CN(c2ccccc2)C2Cc3ccccc3C2)C1=O 72309009 BLBHBTCJXJHSRX-QHCPKHFHSA-N 406.486 2.412 0 40 HEAB CC(C)[C@H](Cn1c(=O)oc2ccccc21)NC(=O)c1ccc2c(c1)n(C)c(=O)n2C 72324352 WIHMIZGVIYNVGU-HNNXBMFYSA-N 408.458 2.240 0 40 HEAB C[C@]12CC[C@H](C[C@@H]1C(=O)NCCN1CCCCC1)[C@]1(C2)NC(=O)c2cccnc2N1 72342635 HRJRKHBJKIHOJX-ZDZLMVPKSA-N 411.550 2.362 0 40 HEAB COCCN1CCC(CNC(=O)c2cc(-c3cc(OC)ccc3OC)nn2C)CC1 77200745 HMJMJPUOPQJJND-UHFFFAOYSA-N 416.522 2.193 0 40 HEAB CC(C)n1cc(CCCC(=O)N2CCN(S(=O)(=O)N(C)C)CC2)c2ccccc21 79493511 NXMILMDETVHYDT-UHFFFAOYSA-N 420.579 2.496 0 40 HEAB COc1ccc(CNC(=O)N2CCCSC[C@@H]2CN2CCOCC2)cc1OC 90609191 XLBDNKXBFHHDTM-KRWDZBQOSA-N 409.552 2.053 0 40 HEAB O=C(NCCc1cccnc1)c1c2c(N3CCOCC3)ncnc2n2ccccc12 96146712 XUMWBOAGGMTKCJ-UHFFFAOYSA-N 402.458 2.087 0 40 HEAB NC(=O)c1c(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)sc2c1CCCC2 102267973 ZWGUOVARLBMMMY-RYUDHWBXSA-N 403.504 2.230 0 40 HEAB COc1ccc(N([C@H](C)C(=O)NCc2ccccc2C)S(C)(=O)=O)cc1OC 220229832 OXJHRDKKWZFIBU-OAHLLOKOSA-N 406.504 2.483 0 40 HEAB CN(c1ccc(OCC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1)S(C)(=O)=O 223399432 XZRKHLUBAYVVQL-UHFFFAOYSA-N 417.487 2.227 0 40 HEAB CCN(Cc1ccc(C(=O)NCCOC)cc1)S(=O)(=O)c1ccc(OC)cc1 224464265 RQQODCFMGQLEFJ-UHFFFAOYSA-N 406.504 2.282 0 40 HEAB COc1ncccc1C(=O)N1CCC(c2cc(C(=O)NCC(F)(F)F)[nH]n2)CC1 225563447 OCMKXFSUXSDOOF-UHFFFAOYSA-N 411.384 2.125 0 40 HEAB NC(=O)Cc1ccc(NC(=O)Cn2ccc(=O)c3cc(Br)ccc32)cc1 225919352 KNDTXZMXLAWZAG-UHFFFAOYSA-N 414.259 2.431 0 40 HEAB CN([C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1)S(C)(=O)=O 260895122 INKVNKMCIKBXIB-IBGZPJMESA-N 403.504 2.094 0 40 HEAB Cc1cccc(C(=O)N2C[C@H]3Cn4c(nnc4C(=O)Nc4ccccc4)C[C@H]3C2)n1 306140765 VDMBUPGVRNYQNC-HOTGVXAUSA-N 402.458 2.178 0 40 HEAB O=C(NCCn1cc(-c2nc(-c3cccnc3)no2)nn1)C1(c2ccccc2)CC1 1888944363 AOZTXQRRAGPTBK-UHFFFAOYSA-N 401.430 2.238 0 40 HEAB Cc1ncn(CC(=O)N2CCC[C@H](N(C)c3ncccc3C(F)(F)F)C2)c(=O)c1C 1889141298 MHOHLDCCHFHQMX-HNNXBMFYSA-N 423.439 2.401 0 40 HEAB CC(=O)N1CCN(c2ncnc3[nH]cnc23)C[C@@H](Cc2cccc3cccnc23)C1 2037844268 RWPPLDGDVHOWDE-INIZCTEOSA-N 401.474 2.429 0 40 HEAB O=C(Cn1ccc(C(F)(F)F)n1)N1CCC[C@@](O)(COc2ccc(F)cc2)C1 2037912900 CBALSEPQLAJTSF-KRWDZBQOSA-N 401.360 2.474 0 40 HEAB COc1cc(NC(=O)CSc2nnnn2-c2cccc(OC)c2)cc(OC)c1 932226 LZLCZUAQPLUJCV-UHFFFAOYSA-N 401.448 2.419 0 40 HEAB Cc1ccccc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)C 932528 PIMYAIJPYNCGLG-UHFFFAOYSA-N 401.492 2.054 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)COc2cc(Cl)ccc2Cl)cc1 2616750 QPNJCZDEBNWVAM-UHFFFAOYSA-N 403.287 2.379 0 40 HEAB Cc1ccccc1CSCCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O 3644888 IMNHJGGAQURRRP-UHFFFAOYSA-N 404.513 2.189 0 40 HEAB CCOC(=O)N1N(C)P(=O)(Oc2ccccc2)N(C)N(C(=O)OCC)S1=O 4293421 HSQRBOBAAXQTNV-UHFFFAOYSA-N 420.384 2.376 0 40 HEAB biogenic CCc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]32)cc1 4483391 DYBRMLFAAJODQR-MOPGFXCFSA-N 407.430 2.190 0 40 HEAB CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCOCCOCCOCC1 4661961 KPEDYLLPDWUULH-FQEVSTJZSA-N 422.522 2.220 0 40 HEAB C[C@H](OC(=O)c1ccc2c(c1)CCCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1 5504689 SEAMDSOOXBMCND-ZDUSSCGKSA-N 402.472 2.397 0 40 HEAB C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C#N)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 5530084 BAOMKOXOVLCSLQ-USPSDVJGSA-N 401.503 2.223 0 40 HEAB biogenic O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1ncc(Cl)cc1Cl 5754539 VXKCSDQUYVFXMS-UHFFFAOYSA-N 407.213 2.349 0 40 HEAB CC(C)CN(C(=O)CSc1nc(-c2cccs2)n[nH]1)[C@@H]1CCS(=O)(=O)C1 6561502 YZRGWHCWAHGSBC-GFCCVEGCSA-N 414.578 2.297 0 40 HEAB NC(=O)C1CCN(C(=O)c2cnn3c2N[C@H](c2ccco2)C[C@H]3C(F)(F)F)CC1 6764496 AIJRZZNWDAZDHH-JSGCOSHPSA-N 411.384 2.474 0 40 HEAB CCOc1cc(C(=S)N2C[C@@H](C)O[C@H](C)C2)ccc1OCC(=O)N1CCOCC1 6960765 AVIYCRLQBNVPRH-HZPDHXFCSA-N 422.547 2.108 0 40 HEAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3cccnc3Cl)ccc21 7339263 WZEUTHTVBHEDKD-UHFFFAOYSA-N 408.863 2.487 0 40 HEAB O=C1C(=O)N(C2CCCC2)C(=O)N1CC(=O)N1CCS[C@H]1c1ccccc1F 8325375 XBTNOYBIMDDAKU-SFHVURJKSA-N 405.451 2.133 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(CN(C)C)cc2)cc1C 8431137 ONDOFNRFXDGFCH-UHFFFAOYSA-N 403.548 2.350 0 40 HEAB CC(=O)N[C@H]1[C@H](Oc2ccccc2Cl)O[C@@H]2CO[C@@H](c3ccco3)O[C@H]2[C@@H]1O 8765500 IOTAOIMWBQMEAL-MGYGNFHQSA-N 409.822 2.017 0 40 HEAB biogenic Cc1ccc(NC(=O)Cc2nc(Cn3nnn(-c4ccccc4)c3=O)cs2)cc1 9908958 GIVXLLDXHWDJSX-UHFFFAOYSA-N 406.471 2.423 0 40 HEAB O=C(CSc1nc(=O)n(C[C@H]2CCCO2)c2c1CCC2)NCCc1ccccc1 10255310 LXTRRSBQHNZCHN-QGZVFWFLSA-N 413.543 2.362 0 40 HEAB CC1=NNc2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2[C@H]1C 10371405 ZFHJXBUTTDQOSM-JTQLQIEISA-N 417.267 2.070 0 40 HEAB O=C1NC2(CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1Cc1ccc(F)cc1 11694151 ABXYMVBSFIMIFU-UHFFFAOYSA-N 417.462 2.101 0 40 HEAB CC(=O)N[C@@H](c1nccs1)C1CCN(C(=O)C[C@@H]2NC(=O)c3ccccc32)CC1 12365753 CBNQZKKGGILTFI-PKOBYXMFSA-N 412.515 2.434 0 40 HEAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCCN3CCCC3=O)c2)C1 12601710 DFKMIPPSHMDSTO-IYBDPMFKSA-N 408.520 2.132 0 40 HEAB C[C@@H]1CN(Cc2csc(NC(=O)Cc3n[nH]c(=O)c4ccccc34)n2)C[C@@H](C)O1 12727262 VADIMNNHABICBT-CHWSQXEVSA-N 413.503 2.170 0 40 HEAB O=C(NCCOc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12782266 PWHNXXYZMBNFBN-UHFFFAOYSA-N 423.922 2.435 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NC2CCCC2)CC1 12853575 NYSKHPXOWZAWIR-UHFFFAOYSA-N 407.536 2.359 0 40 HEAB CCCCn1c(N)c(N(CCC)C(=O)COc2ccccc2OCC)c(=O)[nH]c1=O 13073328 UGFCTFOZOCEBLL-UHFFFAOYSA-N 418.494 2.140 0 40 HEAB CCOc1ccc(N(CC(=O)Nc2cccc(C(=O)OC)c2)S(C)(=O)=O)cc1 13612304 RKSCMXQDMXLGKC-UHFFFAOYSA-N 406.460 2.277 0 40 HEAB CC(C)(C)N1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 16022217 FSDWEORXXPPLQB-YDLHNXBPSA-N 419.481 2.154 0 40 HEAB CN1C[C@@H](C(=O)N2CCC(c3ccc(-c4cccc(C(N)=O)c4)cn3)CC2)CC1=O 19687223 XOHGCTHMYOPVEC-IBGZPJMESA-N 406.486 2.032 0 40 HEAB Cc1nc([C@H]2CCCN(C(=O)CO)C2)nc2c1CCC(=O)N2Cc1ccccc1F 19741588 PMOCYQNSCSCWDJ-INIZCTEOSA-N 412.465 2.102 0 40 HEAB CC(=O)NCC(=O)N1CCC[C@@H](c2ccc3c(N)nc(-c4ccccc4)nc3n2)C1 19743366 SQPKGEOFBRDMGR-MRXNPFEDSA-N 404.474 2.116 0 40 HEAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@@H]3c1ccncc1 20308475 CFDQHWUDGJSXAJ-HXUWFJFHSA-N 421.453 2.074 0 40 HEAB COc1cc(C(=O)NCC(=O)N2CCO[C@@H](c3ccccc3)C2)cc(OC)c1OC 23127811 RHOTYJSSPDKIIL-LJQANCHMSA-N 414.458 2.042 0 40 HEAB NS(=O)(=O)c1ccc(CNC(=O)COC(=O)c2ccc(-c3ccccc3)cc2)cc1 23636995 XKVGNRRQDLZRQY-UHFFFAOYSA-N 424.478 2.474 0 40 HEAB COc1ccc(CCC(=O)N(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1 24068322 IPTBKALYLSXCMF-SFHVURJKSA-N 419.547 2.459 0 40 HEAB C[C@@H](C(=O)NC1CC1)N1CCN(S(=O)(=O)c2ccccc2-c2ccccc2)CC1 32759444 ZTOQXHRRPXIXPS-KRWDZBQOSA-N 413.543 2.327 0 40 HEAB C[C@@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N=c1[nH]c2ccccc2[nH]1 32843930 VGUTXCKMEPCUAI-SNVBAGLBSA-N 412.393 2.309 0 40 HEAB CC(C)c1ccc(S(=O)(=O)c2cnc(N3CCC4(CC3)OCCO4)nc2N)cc1 33301968 GZZSOGSJTRVZJF-UHFFFAOYSA-N 418.519 2.358 0 40 HEAB biogenic O=C(NCc1cccc(Cl)c1)C(=O)Nc1cccc(N2CCCS2(=O)=O)c1 36359675 GQQCOJQXYDOASW-UHFFFAOYSA-N 407.879 2.135 0 40 HEAB Cc1nc(CSCC(=O)NCc2ccc(C(=O)N3CCN(C)CC3)cc2)cs1 36392803 XSBZHZSPOSUSCZ-UHFFFAOYSA-N 418.588 2.389 0 40 HEAB COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)[C@@H]1Oc2ccccc2O[C@H]1C 48325592 SLFZZYIYSVKAAT-VBKZILBWSA-N 412.442 2.477 0 40 HEAB CC(C)CC(=O)Nc1ccc(-n2cnc(C(=O)N3CCC4(CC3)OCCO4)c2)nc1 49407516 UCGDBOOVEMQADO-UHFFFAOYSA-N 413.478 2.231 0 40 HEAB biogenic CC1CCN(S(=O)(=O)c2ccc3nn(Cc4cccc(F)c4)c(=O)n3c2)CC1 49407984 AGVMSYRWUJGLJV-UHFFFAOYSA-N 404.467 2.104 0 40 HEAB CCSc1nnc(NC(=O)[C@H](C)n2nc(-n3nc(C)cc3C)ccc2=O)s1 70655941 XKRXHIKSTWSNJJ-NSHDSACASA-N 405.509 2.209 0 40 HEAB O=C(Nc1ccnn1[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCCN(Cc2cccc(F)c2)C1 72303424 LPOSHOOILPGRAI-SJLPKXTDSA-N 420.510 2.233 0 40 HEAB O[C@H](COc1ccccc1)CN1CCN(Cc2ccc(Br)cn2)CC1 95958411 GCOSNYHDPNMCCU-SFHVURJKSA-N 406.324 2.402 0 40 HEAB CC(C)CS(=O)(=O)C1CN(C(=O)c2c3ccc(Br)cc3nn2C)C1 96122013 ZUZANQBHOFENKA-UHFFFAOYSA-N 414.325 2.231 0 40 HEAB O=C(Cn1cc(-c2ccc(F)cc2)cn1)N1CC(S(=O)(=O)Cc2ccco2)C1 96122096 QHMJPESGZBFNSP-UHFFFAOYSA-N 403.435 2.108 0 40 HEAB COc1ccc(NC(C)=O)cc1NC(=O)C[C@@H]1NC(=O)N(Cc2ccccc2)C1=O 96230712 XTLGZNLMLUMXCT-KRWDZBQOSA-N 410.430 2.103 0 40 HEAB COc1cc(/C=C2/N=C3CCCCCN3C2=O)ccc1Oc1ccc2nnnn2n1 104802279 DZAHMRGMGULGJF-SDNWHVSQSA-N 405.418 2.476 0 40 HEAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCCCN2CCc3ccccc32)cc1 225086280 DHDPVPTUQVTRFE-UHFFFAOYSA-N 413.499 2.071 0 40 HEAB CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc(O[C@H]3CCSC3)nc2)cc1 225713866 HUBUJIPYUZLJJH-HNNXBMFYSA-N 421.500 2.043 0 40 HEAB CCc1ncnc(O[C@H]2CCN(C(=O)CNC(=O)OCc3ccccc3)C2)c1F 240122707 WHRALTUBZYAPOV-HNNXBMFYSA-N 402.426 2.084 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)[C@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2ccccc2N3)C1 253371940 CWFPNJBMHWDVCI-IPPNXFFKSA-N 412.534 2.444 0 40 HEAB CN(C)c1ncc(-c2ccc(CO)cc2)c([C@@H]2CCCN(C(=O)Cn3cccn3)C2)n1 257335101 YIRHEUNJPURZAZ-LJQANCHMSA-N 420.517 2.305 0 40 HEAB CC(C)N1CC2(CCN(Cc3cnn(C)c3)CC2)COc2ccccc2S1(=O)=O 306124137 BHEFLFGCYSUUEY-UHFFFAOYSA-N 418.563 2.494 0 40 HEAB C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)N(c1ccc(Cl)cc1)S(C)(=O)=O 408626482 XIHZGJHQBMINKK-LBPRGKRZSA-N 407.879 2.480 0 40 HEAB COC(=O)C[C@H](c1cnn(C)c1)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O 524729794 JKWDAZVOPMOELR-LJQANCHMSA-N 423.469 2.332 0 40 HEAB biogenic COC1(C)CCN(C(=O)[C@H]2C[C@]3(CO2)CN(Cc2sc(C)nc2C)CCO3)CC1 585102180 KMFXHUNYGWEOJT-DYESRHJHSA-N 423.579 2.147 0 40 HEAB CN(C)CCN1C[C@@H](c2ccccc2)[C@@]2(CN(C(=O)c3ccccc3)CCO2)C1=O 585107556 ZPAIZKYESXDEAY-URXFXBBRSA-N 407.514 2.085 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H](O)c1cc(-c2ccco2)cs1 1775968633 IAGYOFSWBHCGKT-CQSZACIVSA-N 414.439 2.203 0 40 HEAB FC(F)(F)c1nnc2ccc(N3CCCN(Cc4nnc(C5CC5)o4)CC3)nn12 1775970701 IAJVHXAYKIHGCB-UHFFFAOYSA-N 408.388 2.116 0 40 HEAB O=C([C@H]1CC(=O)N(C2CCOCC2)C1)N1CCC(c2ccc3cccnc3n2)CC1 1888879132 SKIPOAGRSZCTHR-SFHVURJKSA-N 408.502 2.363 0 40 HEAB O=S(=O)(C1CCCCC1)N1CC[C@H](COc2ccc3nnc(C4CC4)n3n2)C1 1888888478 WYHCKVYZCNPONW-AWEZNQCLSA-N 405.524 2.365 0 40 HEAB Cn1cc(-c2cnc(OC3CCN(C(=O)c4noc5c4CCCC5)CC3)nc2)cn1 1889226158 DIYAPNDUTBXRCE-UHFFFAOYSA-N 408.462 2.428 0 40 HEAB COc1ccccc1NC(=O)CSc1nnnn1-c1ccc(OC)c(OC)c1 932316 BBJLPOVZIYGEMV-UHFFFAOYSA-N 401.448 2.419 0 40 HEAB CC(C)N(C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C(C)C 3274348 HOATZCHUMICWAU-UHFFFAOYSA-N 416.565 2.337 0 40 HEAB O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CC[C@@]2(O)CCCC[C@H]2C1 4301331 HBTFMZAYDZJSMZ-KSSFIOAISA-N 400.928 2.162 0 40 HEAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)[C@@H]1C 4950977 TYVWNEIRFBSXGA-QPPLBGCYSA-N 408.520 2.061 0 40 HEAB Cc1ccc(S(C)(=O)=O)cc1C(=O)O[C@@H](C)C(=O)NC(=O)NC1CCCCC1 6004429 ZLBDAVPZEFGBII-ZDUSSCGKSA-N 410.492 2.102 0 40 HEAB Cc1ccc(NC(=O)[C@H](C)Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)cc1 7270937 PIWJUXMRSKEMGZ-KBPBESRZSA-N 408.549 2.220 0 40 HEAB CC(=O)Nc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(F)c(F)c3)C2=O)cc1 8756953 OSZDWBOILOAFBV-FQEVSTJZSA-N 416.384 2.329 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)NC[C@H]2COc3ccccc3O2)C(C)C)cc1 8938956 SDBDRGJHLCSMQP-JXFKEZNVSA-N 418.515 2.254 0 40 HEAB COc1ccc(OC)c(C2=NN(C(=O)/C=C/C(=O)O)[C@@]3(C2)C(=O)Nc2ccccc23)c1 9134292 CTOLMDNHACWUCB-DGSRBQDKSA-N 421.409 2.129 0 40 HEAB CC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 9198489 OSHBPDIIEZTSJQ-DOPJRALCSA-N 412.442 2.101 0 40 HEAB COc1ccccc1C(=O)N[C@]1(C(F)(F)F)NC(=O)N(Cc2ccccc2)C1=O 9306872 PWFRVMSAOAAEIM-SFHVURJKSA-N 407.348 2.436 0 40 HEAB C[C@@H]1CCCC[C@H]1NC(=O)CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 9531192 WQEOLZRKYHJONI-BMFZPTHFSA-N 401.463 2.311 0 40 HEAB Cc1ccc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1S(=O)(=O)N1CCCC1 10386676 JTUFFKYXJGEDCS-UHFFFAOYSA-N 422.528 2.435 0 40 HEAB C[C@H](Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)NC[C@H]1CCCO1 13013518 BVYMJMPLNLQNLJ-GXFFZTMASA-N 413.450 2.036 0 40 HEAB COc1cc(OC)c(OC)cc1CN1CCN(C(=O)[C@H](C)n2cc(Cl)cn2)CC1 19079152 UANUJLDMBZYSGZ-AWEZNQCLSA-N 422.913 2.468 0 40 HEAB CC(C)C(=O)N1CCC(c2nc([C@H]3CCCN(C(=O)[C@H]4C[C@@H]4C)C3)cc(=O)[nH]2)CC1 19463210 QBSCHBALMCVDRS-SZMVWBNQSA-N 414.550 2.494 0 40 HEAB CCC(=O)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CCN(C(=O)c1cccs1)C2 19498840 SMYXJUWVAIAGOO-HNNXBMFYSA-N 400.504 2.494 0 40 HEAB CC(=O)N1CCc2nc([C@H]3CCCN(C)C3)nc(NCc3ccc(CO)cc3)c2C1 19711301 SULAUURQAKKGDD-IBGZPJMESA-N 409.534 2.295 0 40 HEAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2[C@@H]2CCCN21 20412070 BKDAMORCXLZHLW-CMCWBKRRSA-N 417.465 2.435 0 40 HEAB biogenic COc1ccc(NC(=O)c2ccc(NCC(=O)N(C)CC(=O)NC3CC3)cc2)cc1 21698352 YHYRBHIWERGAOD-UHFFFAOYSA-N 410.474 2.096 0 40 HEAB CN1CCN([C@@H](CNC(=O)C(=O)Nc2cccc(F)c2)c2ccc(F)cc2)CC1 22778666 FILWTMCVDFKCQF-IBGZPJMESA-N 402.445 2.008 0 40 HEAB O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2nnc(-c3ccccc3)o2)CC1 23756078 JVGNQNJADZOBEL-UHFFFAOYSA-N 402.451 2.382 0 40 HEAB CC(C)(C)c1ccc(S(=O)(=O)NCCCN2CCN(c3ncccn3)CC2)cc1 30004205 NDUKBWGCDPAKOQ-UHFFFAOYSA-N 417.579 2.265 0 40 HEAB CCCn1c(=O)n(CC(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)c2ccccc21 32250984 GYOFRYWNZYXNNW-FQEVSTJZSA-N 422.529 2.230 0 40 HEAB O=C(CS(=O)(=O)c1ccc(Cl)cc1)NC1CCN(C(=O)c2ccoc2)CC1 32908553 BDNYJDJYYQFVIF-UHFFFAOYSA-N 410.879 2.128 0 40 HEAB CC(C)C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1)C(=O)N(C)C 32931681 SWNFAVKNZLDNOY-CZUORRHYSA-N 424.339 2.421 0 40 HEAB CC1=NN(c2ccc(C)cc2)C(=O)[C@@]12Cc1ccccc1N1CCN(CCO)C[C@@H]12 33428959 BKTKCSYTIZBPQN-VWNXMTODSA-N 404.514 2.443 0 40 HEAB COc1cccc(N2C(=O)[C@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1 33821729 YGCDOUMFPHRBGL-GKAYAJSDSA-N 421.428 2.266 0 40 HEAB O=C(c1ccc(S(=O)(=O)NC2CC2)o1)N1CCN(c2cccc(Cl)c2)CC1 35597416 JKFMDCDIMWOVIV-UHFFFAOYSA-N 409.895 2.336 0 40 HEAB COc1ccc(N2C(=O)CN(C3CCCCC3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 63366835 ZWKMNZYOVUVQKG-IAGOWNOFSA-N 412.939 2.496 0 40 HEAB C[C@@H](C(=O)N1C[C@H]2CCC[C@](O)(c3cccnc3)[C@@H]2C1)n1ncc2ccccc2c1=O 72342984 LWPRBQWKHIZCKX-GDAJUDPFSA-N 418.497 2.499 0 40 HEAB COc1ccc(NC(=O)COC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1Cl 89457533 GXJDWXJVJHWUPI-UHFFFAOYSA-N 423.853 2.085 0 40 HEAB COC[C@@H](O)CN1CCC(NC(=O)c2sc3nc(C4CC4)nc(C)c3c2C)CC1 95445007 XYBNEJFMFBCOBQ-INIZCTEOSA-N 418.563 2.387 0 40 HEAB Cc1ccnc([C@@H](NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)C2CC2)n1 95448323 CWCFZMYZVKBORO-QRWLVFNGSA-N 408.458 2.177 0 40 HEAB CCOC(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)OCC 95941552 HBQTUUCEBDDGDN-UHFFFAOYSA-N 406.914 2.407 0 40 HEAB O=C(NCc1ccccn1)[C@H]1Cn2ccnc2C2(CCN(Cc3ccccc3)CC2)O1 96243855 WCVRLMNSDNWUPO-OAQYLSRUSA-N 417.513 2.485 0 40 HEAB COc1cc(CN(C)C(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1OC(F)F 103047513 SNRACEPBETXKQL-LUVWLHFXSA-N 420.412 2.062 0 40 HEAB CCOC(=O)[C@@H]1[C@@H](c2ccc(OC(F)F)cc2)NC(=S)N[C@@]1(O)C(F)(F)F 106213718 XBSLACCROILRRT-RBZYPMLTSA-N 414.352 2.237 0 40 HEAB O=S(=O)(NCc1nccc(N2CCOCC2)n1)c1ccc(Cl)c(Cl)c1 224173834 SRKWGPPYUBZAAZ-UHFFFAOYSA-N 403.291 2.099 0 40 HEAB CN(Cc1nc(-c2ccccc2)no1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 225596969 CQXDSYZLFBRKGZ-UHFFFAOYSA-N 414.487 2.157 0 40 HEAB Cc1ccc(C(=O)N2Cc3cn(C)nc3C3(CCN(C(=O)N(C)C)CC3)C2)s1 306142685 XGKMWJSMMZJMHM-UHFFFAOYSA-N 401.536 2.461 0 40 HEAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1 408546258 DDXLRXMRILPSBZ-GOSISDBHSA-N 422.478 2.325 0 40 HEAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCN3CCOCC3)ccc2C)c1 408602245 CVEQEJJDCROYSM-UHFFFAOYSA-N 417.531 2.166 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nnc(-c3ccccc3)o2)cc1 408714697 VNMLDUVLQDANAQ-UHFFFAOYSA-N 414.487 2.324 0 40 HEAB C[C@@H]1CN(c2ccc(NC(=O)c3ccc(CS(C)(=O)=O)cc3)cn2)C[C@@H](C)O1 506308832 YQAGXHRLLWKCFW-HUUCEWRRSA-N 403.504 2.492 0 40 HEAB C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCOc1ccc2c(c1)OCO2 524730505 LHWPCFFVLJFSSO-OHEPNIRZSA-N 410.426 2.020 0 40 HEAB biogenic Cc1nc(C(=O)Nc2ccc3c(c2)nc(C)n3C)nn1-c1n[nH]c(C(F)(F)F)n1 531336202 REHPKFLYEQRIRT-UHFFFAOYSA-N 405.344 2.160 0 40 HEAB CCN1CCC[C@H]1CN1C[C@@H](C(=O)Nc2ccc3c(c2)NC(=O)CS3)CC1=O 591641845 VIXVIWSYCJCKOW-ZFWWWQNUSA-N 402.520 2.002 0 40 HEAB Cc1ocnc1C(=O)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643556953 RSMCGEXXYZGFJE-QFIPXVFZSA-N 413.474 2.116 0 40 HEAB O=C(NC[C@H]1OCCc2ccccc21)C1(S(=O)(=O)c2ccccc2)CCOCC1 673606965 OPCCMRMQWGKTSC-HXUWFJFHSA-N 415.511 2.440 0 40 HEAB O=C(C1CCCC1)N1CCN2C(=O)OC3(CCN(c4ccc(F)cn4)CC3)[C@H]2C1 1549160547 GRRKWQDRTJFUBY-QGZVFWFLSA-N 402.470 2.413 0 40 HEAB Cc1ccsc1S(=O)(=O)N1CCO[C@@H]2[C@@H]1CC[C@H]2OCCN1CCCC1 2055746190 WUNTZMFLHKUZCW-GVDBMIGSSA-N 400.566 2.089 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(CCNc2cc(N)nc3nccnc23)cc1 1701951 ZSNWEIFJQOBWHA-UHFFFAOYSA-N 400.508 2.292 0 40 HEAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@@H]1c1ccccc1 2250118 BQWKASAQCMJDQZ-SFHVURJKSA-N 403.438 2.468 0 40 HEAB COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(C(=O)OC)cc1 2502011 HVWGCOIJCVCGPA-KRWDZBQOSA-N 418.471 2.313 0 40 HEAB CC(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2 4848336 WRAMYJHJBFIDOD-UHFFFAOYSA-N 418.475 2.148 0 40 HEAB Cc1ccc(NC(=O)COc2ncnc3ccccc23)cc1S(=O)(=O)N(C)C 5506045 ZTSQECNIXNEAJM-UHFFFAOYSA-N 400.460 2.206 0 40 HEAB C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C1 6171374 JGJUPFQAFMDXKD-HZPDHXFCSA-N 418.515 2.166 0 40 HEAB CN1C(=O)N(C)C2(CCN(C[C@@H](CC3OCCO3)c3ccc(F)cc3)CC2)C1=O 6375623 ANOMMQAZHCWMRH-MRXNPFEDSA-N 405.470 2.031 0 40 HEAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(CCC(=O)O)c(O)n1 6506391 FGWCPNXKBJISBY-UHFFFAOYSA-N 412.855 2.296 0 40 HEAB CC(C)C[C@H](NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O 6658472 RCISSNOGVFMDHK-JMLCCBQJSA-N 415.490 2.112 0 40 HEAB CCN(C(=O)CSC1=Nc2ccccc2[C@@H]2CC=NN12)[C@H]1CCS(=O)(=O)C1 6779595 ZKCKHGGIGUAFKK-BBRMVZONSA-N 406.533 2.189 0 40 HEAB CC(C)n1cnnc1SCC(=O)NCC(=O)Nc1ccccc1Br 7289353 BVZMBXSQENXDEE-UHFFFAOYSA-N 412.313 2.469 0 40 HEAB O=C(Nc1cccc(O)c1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccccn2)nn1 8254328 QVFYBKSOGAHNBZ-WDYCEAGBSA-N 404.474 2.395 0 40 HEAB biogenic,in-vitro C[C@@H]1c2cccn2CCN1CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 8313332 DTVMCQYJBOMGRH-MRXNPFEDSA-N 402.520 2.288 0 40 HEAB Nc1nc(COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)nc(Nc2ccccc2)n1 8394008 GHUSFESTMIMFFB-INIZCTEOSA-N 418.457 2.289 0 40 HEAB COc1cccc(-c2noc(CN3C(=O)N[C@]4(CCOc5ccccc54)C3=O)n2)c1 8735133 JDZZRMPMRVCGHF-NRFANRHFSA-N 406.398 2.475 0 40 HEAB COc1cc(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)ccc1C 12627154 JEXLXDNQXMBHBX-UHFFFAOYSA-N 418.515 2.096 0 40 HEAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NC3(C(=O)O)CCCCC3)cc2)C[C@@H](C)O1 12979766 CJVPGVFMFOHRFC-HUUCEWRRSA-N 424.519 2.002 0 40 HEAB CC(C)n1ncc2c(C(=O)N3CCNC(=O)C3)cc(-c3ccc4c(c3)OCCO4)nc21 13011240 MMOHTGHCGGJLNE-UHFFFAOYSA-N 421.457 2.022 0 40 HEAB CC1(C)Cc2nc3oc4c(=O)n(CC(=O)NCc5ccco5)cnc4c3cc2CO1 13207190 SFQBDDLSRZMHNX-UHFFFAOYSA-N 408.414 2.298 0 40 HEAB O=C(Cn1nc2c(cc1=O)CCc1nc(N3CCCCC3)ncc1-2)NC1CCCCC1 13265707 DGQKMKXYMKBNCM-UHFFFAOYSA-N 422.533 2.238 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)N(C(C)C)C(C)C)CC2)s1 15098843 DDXUBAOUENJKSW-MRXNPFEDSA-N 401.598 2.397 0 40 HEAB Cc1nn2c(nc(N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c3ccccc32)c1Cl 15514005 SYCVXDKFIITIPI-AWEZNQCLSA-N 419.938 2.153 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@H]1Cc2cc(Cl)ccc2O1 15718790 UMHCNGVDSKPVPF-GOSISDBHSA-N 406.891 2.483 0 40 HEAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COC(=O)c1ccc(Cl)cc1 16743280 FVODHCDJFBONQT-NSHDSACASA-N 408.863 2.122 0 40 HEAB O=C(NCCc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 17357422 WHFZEAIWNLTHFY-UHFFFAOYSA-N 408.907 2.333 0 40 HEAB CC(C)C(=O)N1CCCc2cc([C@@H](O)CN3CCN(c4ncccn4)CC3)ccc21 19085763 RFMSKQPSWBFAFC-NRFANRHFSA-N 409.534 2.267 0 40 HEAB COc1cc(C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CN(C(C)C)CC3)ccn1 19448188 RUVHSWXGTJMTKJ-GOSISDBHSA-N 411.506 2.307 0 40 HEAB C[C@@H](C(=O)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)C2CC2)C3)C1)c1ccccc1 19459010 BZFKXNNQOZKOFD-CRAIPNDOSA-N 420.513 2.184 0 40 HEAB COc1cc(CN2CCC[C@@H](c3nnsc3S(C)(=O)=O)C2)cc(OC)c1O 19549393 GVIPMWQXOANFFD-GFCCVEGCSA-N 413.521 2.044 0 40 HEAB COCCN1C[C@H](c2cc(N(C)C)nc(C3CCN(CC4CC4)CC3)n2)CC1=O 19697402 SZCAVPAVABATNR-GOSISDBHSA-N 401.555 2.094 0 40 HEAB COc1ccc([C@@H](C)NC(=O)CN(C)S(=O)(=O)c2cc(F)ccc2OC)cc1 20015914 VTTIGARMVPXOBN-CYBMUJFWSA-N 410.467 2.341 0 40 HEAB C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 21705075 NAGUISKMXPRRAZ-VIFPVBQESA-N 403.236 2.376 0 40 HEAB CCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCC(C(N)=O)CC2)cc1 22627553 XKGOFZBHRARMDN-INIZCTEOSA-N 415.519 2.490 0 40 HEAB CSc1nc2nc(C)c(CCC(=O)Nc3nc4c(s3)CN(C)CC4)c(C)n2n1 23608711 VBACMNFVIKCQFR-UHFFFAOYSA-N 417.564 2.479 0 40 HEAB CCN1C(=O)C(=O)N(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)C1=O 23865667 LJOIJOPLCMRQDL-FQEVSTJZSA-N 423.469 2.420 0 40 HEAB COC(=O)C[C@H](NC(=O)c1cccc(S(=O)(=O)NCC2CC2)c1)c1cccs1 29786784 HRTQGPZBOXZAAI-INIZCTEOSA-N 422.528 2.471 0 40 HEAB CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2cccc(C)c2C)c1=O 32682424 USFRXTVRFAGQMI-UHFFFAOYSA-N 413.522 2.248 0 40 HEAB CCC(=O)Nc1cc(S(=O)(=O)CC)ccc1OCc1cc(=O)n2oc(C)cc2n1 35378690 IPOYPWYFHREYCU-UHFFFAOYSA-N 419.459 2.317 0 40 HEAB O=C(NC[C@@H](c1ccco1)N1CCCC1)C1=C(c2ccccc2)S(=O)(=O)CCO1 36359139 MZYUHBDRXCSMFT-KRWDZBQOSA-N 416.499 2.347 0 40 HEAB CCOc1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 38772884 KPALFIJLCDDKEJ-UHFFFAOYSA-N 404.488 2.500 0 40 HEAB COc1ccc(NC(=O)Cn2cnc3nc(N4CCCC4)sc3c2=O)cc1OC 45970545 LNIBDJGHHZRVMM-UHFFFAOYSA-N 415.475 2.109 0 40 HEAB COc1ccc2c(C)c(CCC(=O)NCc3cccnc3-n3cncn3)c(=O)oc2c1 47121981 MOFRIRPXGUVPPX-UHFFFAOYSA-N 419.441 2.335 0 40 HEAB Cc1cc(C)n(C(=O)C2CCN(c3ncccc3S(=O)(=O)N3CCCC3)CC2)n1 62591954 LEDGCNXBWUPAJJ-UHFFFAOYSA-N 417.535 2.236 0 40 HEAB O=C(Cn1nc(-c2ccccc2Cl)ccc1=O)N[C@H](Cc1ccccc1)C(=O)O 71335380 AWKYZEUOGSMYBL-GOSISDBHSA-N 411.845 2.376 0 40 HEAB CS(=O)(=O)[C@](Br)(I)[C@@H](O)c1cccc(F)c1 96521021 MNJDZCKLBPRXRQ-DTWKUNHWSA-N 423.041 2.387 0 40 HEAB O=C(CCCn1cncn1)N1CCC[C@H](c2cc3nc4c(c(O)n3n2)CCCC4)C1 100138615 VANDTRHISJWGOL-HNNXBMFYSA-N 409.494 2.092 0 40 HEAB O=C(C1CC1)N1CCC[C@H]1c1cc2nc3c(c(O)n2n1)CN(C1CCOCC1)CC3 100234199 OODOVAAQCMUHQZ-IBGZPJMESA-N 411.506 2.046 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](CN2C(=O)COC2=O)c2ccccc2)cc1Cl 217982496 ZAQIJXOSTHYTAN-OAHLLOKOSA-N 424.862 2.347 0 40 HEAB COc1cccc(OCCNC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)c1 223638592 ZYJCRPBBOSQJML-UHFFFAOYSA-N 412.895 2.310 0 40 HEAB O=C(O)[C@H]1CCCC[C@@H]1C(=O)N1CCN(C(=O)c2nc3ccccc3s2)CC1 226751909 ODSKMZNLKHAQBH-KBPBESRZSA-N 401.488 2.472 0 40 HEAB COc1ncccc1CN1CCC2(CCc3nnc(C(=O)NCC4CC4)n3C2)CC1 306130170 IYFNZEZBGXTLAU-UHFFFAOYSA-N 410.522 2.050 0 40 HEAB O=S(=O)(NC[C@@](O)(c1ccccc1)C1CCOCC1)c1ccc2c(c1)CCO2 575614026 ZJFZEJNQZFLQPC-OAQYLSRUSA-N 403.500 2.214 0 40 HEAB O=C(NC1CC2(CCN(Cc3cc(F)ccc3F)CC2)C1)[C@H]1CCCS1(=O)=O 585102888 GWGLTYKTGGQJJH-GOSISDBHSA-N 412.502 2.403 0 40 HEAB COc1ccc(-c2nn3c([C@@H]4CCCN(S(C)(=O)=O)C4)nnc3s2)cc1OC 1505838445 MFISVLOHSHILFZ-GFCCVEGCSA-N 423.520 2.009 0 40 HEAB O[C@H]1[C@H](NC2Cc3ccccc3C2)[C@H]2CO[C@H](O2)[C@@H]1n1cc(-c2ccccc2)cn1 1534639734 AYYUGYWMAGSEKL-ZSXJVMONSA-N 403.482 2.333 0 40 HEAB Cc1nc(C)c(CN2CCO[C@]3(CO[C@@H](C(=O)NCc4ccccc4)C3)C2)s1 2056226026 HZZYTCDATROTOE-NQIIRXRSSA-N 401.532 2.436 0 40 HEAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1nn(C)c(=O)c2ccccc12 3368800 ORHRPRUARKWYNI-UHFFFAOYSA-N 401.806 2.391 0 40 HEAB COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)Nc2ccc(C)c(C)c2)c1 3430598 FTECUMHMMXGRQY-UHFFFAOYSA-N 400.431 2.232 0 40 HEAB CCOc1ccc(-n2c(=O)[nH]c(O)c([C@@H]3c4ccccc4CCN3C(C)=O)c2=O)cc1 3984820 FDPXMPHMRKRXDQ-FQEVSTJZSA-N 421.453 2.124 0 40 HEAB biogenic Cc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)N(C)Cc2ccccc2)cc1C 4438359 JHYHTAHIKKVFDO-KRWDZBQOSA-N 418.515 2.172 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2cccc(C)c2)cc1 4569236 QZAKDKUGFSQDQA-SFHVURJKSA-N 415.515 2.211 0 40 HEAB Cc1cc(C)c(C(=O)[C@@H](C)OC(=O)CNC2=NS(=O)(=O)c3ccccc32)cc1C 6101091 CIWCOUGMDKLEHH-OAHLLOKOSA-N 414.483 2.465 0 40 HEAB CCN1CCN(C(=S)c2cc(I)c(O)c(OC)c2)CC1 6953487 XFGSENYGJFWJPK-UHFFFAOYSA-N 406.289 2.318 0 40 HEAB C[C@@H](NC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)c1ccc2c(c1)OCO2 8131207 ISJRCZDYTNQDNU-FATZIPQQSA-N 421.453 2.376 0 40 HEAB COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)Cn1c(=O)cnc2ccccc21 8272473 GBIZLBRIRULJBJ-UHFFFAOYSA-N 422.485 2.127 0 40 HEAB CCOc1cc(/C=c2/sc3nc4c(C)c(C)ccc4n3c2=O)ccc1OCC(N)=O 8442218 DLWGRYMQZXUESE-VCHYOVAHSA-N 423.494 2.337 0 40 HEAB Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)N[C@@H](C)CCc3ccccc3)[C@@H]4C2=O)no1 9184407 UARBUGLCFYZGSF-KVXBPHRHSA-N 407.470 2.407 0 40 HEAB CS(=O)(=O)Nc1ccc(C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)cc1 10894452 NALIMAWFRVRKKW-UHFFFAOYSA-N 410.879 2.455 0 40 HEAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)N1CCC(c2ccccc2)=N1 12881485 LJWRJTZMIPNBRZ-HSZRJFAPSA-N 402.454 2.407 0 40 HEAB O=C(NCCSCc1ccco1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 12899717 LSWXMLUXGYYRCB-CQSZACIVSA-N 402.472 2.453 0 40 HEAB NC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1 12903504 FYGKHDCCZZLYKQ-SDNWHVSQSA-N 413.499 2.437 0 40 HEAB Cc1ccc(C(=O)NCCCN2CCCCCC2)cc1S(=O)(=O)N1CCOCC1 13648116 VYUNURSVNNWVSP-UHFFFAOYSA-N 423.579 2.012 0 40 HEAB COC(=O)[C@H](CSCc1ccccc1)NC(=O)COC(=O)Cc1ccccc1 13945141 MSXDEQHRWAXVOQ-SFHVURJKSA-N 401.484 2.364 0 40 HEAB COCCCN1C(=O)N=C(O)/C(=C2\C[C@@H](c3ccc(Cl)cc3)N(C(C)=O)N2)C1=O 17028571 JPMAFFJEMGNVKR-RIBQPWQFSA-N 420.853 2.347 0 40 HEAB CN(CC(=O)N1CCc2ccccc21)Cc1cc(N(C)C)nc([C@@H]2CCCN2C)n1 19760088 ORWFFVJTXINQMR-FQEVSTJZSA-N 408.550 2.330 0 40 HEAB CCN(CC(=O)NCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(F)cc1 20014878 FMLDLCSQACIJAY-UHFFFAOYSA-N 410.467 2.170 0 40 HEAB O=C(NCCCCc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 21043793 DGOWRJUQQVMUEO-UHFFFAOYSA-N 402.516 2.460 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(=O)n(Cc2cc(Cl)cc3c2OCOC3)c1 22413238 ZAQLQPCREJVTDG-UHFFFAOYSA-N 412.895 2.447 0 40 HEAB COc1ccc([C@@H]2CCCN2C(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)cc1OC 23386407 LGAIVGHTSMZPOS-INIZCTEOSA-N 409.442 2.071 0 40 HEAB COC(=O)C[C@@H](NC(=O)c1cccc(S(=O)(=O)NCC2CC2)c1)c1cccs1 29786781 HRTQGPZBOXZAAI-MRXNPFEDSA-N 422.528 2.471 0 40 HEAB Cc1ccc(NC(=O)Cn2cccc3c(=O)n(Cc4ccncc4)c(=O)nc2-3)c(C)c1 32615482 YUXUAKOBPQXPOH-UHFFFAOYSA-N 415.453 2.209 0 40 HEAB COc1ccc([C@@H]2CCCN2C(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)cc1OC 32770904 DVRWLGULAIHOLW-OALUTQOASA-N 422.485 2.488 0 40 HEAB Cc1cc(C)c(NC(=O)CNC(=O)c2cccc(CN3C(=O)CNC3=O)c2)c(C)c1 32900959 HWRUDXDBINKISD-UHFFFAOYSA-N 408.458 2.032 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3CCCN3C(=O)c3ccccc32)cc1 36579879 ZHDLLLGOEQZUSA-LJQANCHMSA-N 421.453 2.453 0 40 HEAB biogenic Cc1noc(C)c1COc1ccccc1C(=O)N1CCC[C@H](CNS(C)(=O)=O)C1 40122631 IOFDFQJDLIQWBO-MRXNPFEDSA-N 421.519 2.272 0 40 HEAB COc1ccc2ccccc2c1CNC(=O)C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2 40283354 UFYCIJRTIBPBGP-UHFFFAOYSA-N 419.437 2.459 0 40 HEAB COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[nH]c(=O)c32)cc1 40388811 GIBKOHGETGDDIY-WFASDCNBSA-N 411.462 2.079 0 40 HEAB CN(C1CCCCC1)S(=O)(=O)N1CCN(C(=O)C(F)(F)c2ccccc2)CC1 44488996 HDGMBUREHFCDJQ-UHFFFAOYSA-N 415.506 2.432 0 40 HEAB COC(=O)c1sc(Cl)cc1S(=O)(=O)N1CCN(c2ccc(O)cc2)CC1 59842287 WCHKFIIWFMHIKM-UHFFFAOYSA-N 416.908 2.405 0 40 HEAB COc1cc(C)c(S(=O)(=O)Nc2cc(-n3nnnc3C)ccc2F)cc1OC 60381062 CQFTWNKWRDXWAE-UHFFFAOYSA-N 407.427 2.236 0 40 HEAB COc1ccccc1N1CC[C@H](CNC(=O)[C@@H](C)Sc2nnnn2C2CC2)C1 70005317 SNDJVBZAGWYXLP-ZIAGYGMSSA-N 402.524 2.140 0 40 HEAB CC(=O)NCc1ccc([C@H]2CN(Cc3cnc(C)s3)C[C@@H]2C(=O)N(C)C)cc1 72370195 TWIFLUXNVJOAPU-UXHICEINSA-N 400.548 2.391 0 40 HEAB COCCCN1C(=O)CCc2c(C)nc(CN(C)C(=O)Cc3ccc(F)cc3)nc21 72370969 CAGCGHXJCYXIOR-UHFFFAOYSA-N 414.481 2.441 0 40 HEAB CNc1nc([C@H]2CCCN2C(C)=O)nc2c1CN(C(=O)Cc1csc(C)n1)CC2 72372391 DUSRBLNMEPVSST-QGZVFWFLSA-N 414.535 2.094 0 40 HEAB O=C(O)C[C@@H](CC(=O)NCC1CCN(S(=O)(=O)C2CC2)CC1)c1cccs1 90607349 NXNRRIPKJDFURL-CQSZACIVSA-N 414.549 2.017 0 40 HEAB Cc1oc2ncn(C)c(=O)c2c1C(=O)Nc1ccc(S(C)(=O)=O)c(C(F)F)c1 95988375 SRKYJOQDMDNZLT-UHFFFAOYSA-N 411.386 2.428 0 40 HEAB COC(=O)c1ccc2c(c1)nc1n2[C@@H](CNS(=O)(=O)c2ccc(F)cc2)COC1 96112519 RAWBBAGZEQVVMP-AWEZNQCLSA-N 419.434 2.012 0 40 HEAB biogenic,in-vitro O=S(=O)(Cc1ccco1)C1CN(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)C1 96380735 BQBNUQLAWHHVSR-UHFFFAOYSA-N 423.434 2.427 0 40 HEAB CNC(=O)c1cc([C@H]2CC[C@H](CNS(=O)(=O)N(C)C)CC2)nc2ccccc12 100658012 UECZDEHFFOQLMM-GASCZTMLSA-N 404.536 2.264 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cnc2sc(C)c(C)n2c1=O 223038754 QFTDQCHWXOPGEX-UHFFFAOYSA-N 420.516 2.184 0 40 HEAB COCc1cccc(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)c1 223658130 DCEHSFMUVXMXJS-UHFFFAOYSA-N 408.476 2.255 0 40 HEAB COc1cccc(NC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1 225762614 ALTFQEOSOQVPKL-UHFFFAOYSA-N 421.475 2.369 0 40 HEAB COC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)c1C 225873954 INFBKYFTQJMTDN-UHFFFAOYSA-N 406.460 2.049 0 40 HEAB S=C(NCc1ccco1)Nc1nc(N2CCCCC2)cc(N2CCOCC2)n1 225911540 HOLMWISLQANMMU-UHFFFAOYSA-N 402.524 2.383 0 40 HEAB O=C(c1ccsc1)N1CCN(C2=NO[C@@H]3CCN(Cc4ccco4)C[C@H]23)CC1 306126659 FBEQLFAISQOJGI-ZWKOTPCHSA-N 400.504 2.333 0 40 HEAB COC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 408593246 NBZXSRLNEPDOHB-KBXCAEBGSA-N 410.923 2.381 0 40 HEAB Cc1ccc(CN(CC(=O)NCCCO)S(=O)(=O)c2ccc(Cl)cc2)cc1 408972688 QQGWYOVWUQTDKJ-UHFFFAOYSA-N 410.923 2.338 0 40 HEAB COc1ccc(N2C[C@H](C(=O)NCC3(N(C)C)Cc4ccccc4C3)CC2=O)cc1 525546216 NVIVTLODSVAIIN-LJQANCHMSA-N 407.514 2.264 0 40 HEAB Cn1c(=O)nc(O)c2nc(CCC(=O)N3CCC[C@@H](c4cc5ccccc5[nH]4)C3)[nH]c21 623639108 VBRINRKMCAPEIA-CQSZACIVSA-N 420.473 2.182 0 40 HEAB Cn1c(O)nc(N2CCN(C(=O)C3c4ccccc4Oc4ccccc43)CC2)cc1=O 1565520877 XCLBZZUHMYOMNM-UHFFFAOYSA-N 418.453 2.072 0 40 HEAB CC(=O)N1CCC(N2CCOC[C@@]3(CN(c4ccc(Cl)cc4)C(=O)O3)C2)CC1 1615154339 FUSIDYNIBCBZJJ-FQEVSTJZSA-N 407.898 2.379 0 40 HEAB Cc1cc(NC(=O)[C@@H]2C[C@H](O)CN2C(=O)Cc2ccccc2F)ccc1-n1ccnc1 1628100967 IGBVDRVRCSNCFG-RXVVDRJESA-N 422.460 2.463 0 40 HEAB Cc1nn(CC(F)(F)F)c(C)c1[C@H](C)C(=O)N1CC[C@@H]2CS(=O)(=O)C[C@H]2C1 1637481360 VKKNWBAZLUPAFW-ZLKJLUDKSA-N 407.458 2.059 0 40 HEAB Cc1c(Cl)cccc1NC(=O)C(=O)NCC1(N2CCOCC2)CCSCC1 1775974223 NKWFSERESLLDPL-UHFFFAOYSA-N 411.955 2.301 0 40 HEAB COCCn1cnc2c(N3C[C@@H]4CN(C(=O)Nc5ccccc5)C[C@H]4C3)ncnc21 1888930538 POHMGOYAEFLJNK-HZPDHXFCSA-N 407.478 2.073 0 40 HEAB CCN1CC[C@]2(CN(S(C)(=O)=O)CC23CCN(CC2CCCCC2)CC3)C1=O 2055794291 AFIWKHBCYIIUKN-NRFANRHFSA-N 411.612 2.163 0 40 HEAB COc1ccc(CNC(=O)CNS(=O)(=O)c2ccc(Br)cc2)cc1 665221 NIALBAFKLJJEGN-UHFFFAOYSA-N 413.293 2.052 0 40 HEAB O=C(CSc1nnc(-c2cccs2)o1)N1CCN(C(=O)c2ccco2)CC1 928227 TZEWOONMZIVYIW-UHFFFAOYSA-N 404.473 2.468 0 40 HEAB COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1(N2CCCCC2)CCCCC1 3441300 PAUQPGVURJJZTP-UHFFFAOYSA-N 409.552 2.261 0 40 HEAB NC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2N)sc2c1CCCC2 3456069 YPPNEVCIYYSJIV-UHFFFAOYSA-N 418.504 2.022 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)c2cccc(OC)c2)cc1 4569426 BRJRFQFDOHUUPW-INIZCTEOSA-N 404.488 2.287 0 40 HEAB CCCc1c(C(=O)OCC)c2cc(NS(C)(=O)=O)c(C)cc2n1S(C)(=O)=O 4945005 YXVGZUNQWURBFU-UHFFFAOYSA-N 416.521 2.258 0 40 HEAB NS(=O)(=O)c1ccc(N[C@H](NC(=O)c2ccccc2)C(=O)c2cccs2)cc1 5042707 FFTQQLYPVRAJIA-GOSISDBHSA-N 415.496 2.446 0 40 HEAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)Cn1cnc2ccc(Cl)cc2c1=O 5084479 DEKQZICTNQEQMO-UHFFFAOYSA-N 402.813 2.286 0 40 HEAB COc1ccccc1CN(C)C(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O 5167788 YYZILADYUXGPCW-QHCPKHFHSA-N 407.470 2.437 0 40 HEAB CCCCCCS(=O)(=O)CCOC[C@H](O)CS(=O)(=O)CCCCCC 5418254 BMSDNYFLUYAQTN-KRWDZBQOSA-N 400.603 2.354 0 40 HEAB Cc1cc(Br)ccc1NC(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O 5628706 MOQYNDNDJKBGCU-UHFFFAOYSA-N 408.252 2.429 0 40 HEAB C[C@H](OC(=O)CNS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1 6366014 RHNUYCFMQJDFKJ-NSHDSACASA-N 414.842 2.328 0 40 HEAB Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2c1nc1n2CCN1c1ccc(F)cc1 6749049 MUTCNFLPYJGHRY-UHFFFAOYSA-N 409.396 2.375 0 40 HEAB CCN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)CC1 7361817 UOYYWFTVJPICSM-UHFFFAOYSA-N 417.531 2.339 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CN(C)CC(=O)Nc1cccc(F)c1)CC2 7731073 MUBFKVGBCKZXHX-UHFFFAOYSA-N 415.465 2.298 0 40 HEAB Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)nc2n1 8283043 YHZWUJDNWGMSPI-UHFFFAOYSA-N 419.445 2.339 0 40 HEAB COc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)N3CCOCC3)CC2=O)cc1 8816498 LPPMAVLVQYKVER-MRXNPFEDSA-N 423.469 2.159 0 40 HEAB C[C@H](Sc1nc(-c2ccccc2F)n[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9641544 KSFQVMUJOYWMGG-JTQLQIEISA-N 421.479 2.378 0 40 HEAB Cc1cc2nc(Nc3nc(CSc4nnnn4C)cc(=O)[nH]3)nc(C)c2cc1C 9938914 JMHCMMIZCWJVPO-UHFFFAOYSA-N 409.479 2.198 0 40 HEAB Cc1ccc(Cn2c3c(=O)n(C)c(=O)n(C)c3n3c(-c4ccccc4)nnc23)cc1 10968753 BFHZNCFVGKJNBM-UHFFFAOYSA-N 400.442 2.105 0 40 HEAB COC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1S(=O)(=O)c1cccs1 12530238 PEKSTYBGPHKEOH-INIZCTEOSA-N 417.512 2.282 0 40 HEAB biogenic,in-vitro O=C(NCCc1ccc(O)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 13628244 ACJAQISDXXUZJQ-MRXNPFEDSA-N 406.479 2.291 0 40 HEAB Cc1nonc1CNC(=O)c1cn(CC2CCCCC2)cc(C(=O)NC(C)C)c1=O 14995551 OKMNLPXQXSFKIP-UHFFFAOYSA-N 415.494 2.188 0 40 HEAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H](C)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 16024871 NTYZDXDWZHLFJP-UNKHORCTSA-N 403.482 2.286 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc3c(=O)[nH]cnc3cc2F)cc1 16482692 JGQDTXLKXUTCBH-UHFFFAOYSA-N 418.450 2.345 0 40 HEAB Cc1cc(-c2cnc3cc(C)nn3c2[C@H]2CCCN(CC(=O)N3CCOCC3)C2)on1 19124153 HCGCRFGCTPTMFR-KRWDZBQOSA-N 424.505 2.039 0 40 HEAB CC(=O)N1CCc2c(nc([C@@H]3CCCN3C(=O)[C@@H](C)Oc3ccc(C)cc3)[nH]c2=O)C1 19210875 MMOXUEXSYGXIQB-QRWLVFNGSA-N 424.501 2.114 0 40 HEAB CC(=O)N1Cc2ccccc2O[C@]2(CCCN(C(=O)CSc3nnc(C)o3)C2)C1 19288323 HIJXHEZWXOIBAY-FQEVSTJZSA-N 416.503 2.272 0 40 HEAB COCCNC(=O)c1cc([C@H]2CN(Cc3cn(C)nc3C)CCO2)nc2ccccc12 19759709 LAJDZPPVHPCIIB-JOCHJYFZSA-N 423.517 2.226 0 40 HEAB Cc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)ccc1Br 20034803 WRPRSTKDDZEZCY-GFCCVEGCSA-N 404.330 2.214 0 40 HEAB O=C(CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)NCc1ccccc1 20803771 HYTNOGGUYRZVNR-UHFFFAOYSA-N 400.910 2.213 0 40 HEAB COc1ccccc1CNC(=O)c1cc(OC)c(OC)cc1N(C)S(C)(=O)=O 22251384 YIJSFIOKGMZWRC-UHFFFAOYSA-N 408.476 2.038 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)c2cncc(Br)c2)c1 25125243 CTVFVDYGVKKZIM-UHFFFAOYSA-N 412.309 2.169 0 40 HEAB O=C1NC2(CCCC2)C(=O)N1CCCNS(=O)(=O)c1cccc(C(F)(F)F)c1 25873290 QUBQIQYNBWMGKB-UHFFFAOYSA-N 419.425 2.238 0 40 HEAB CC(=O)Nc1ccc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(C)s2)cc1 26048769 HCGYEURFPQXEAZ-QGZVFWFLSA-N 421.544 2.484 0 40 HEAB CC(C)(C(=O)N1CCN(CCN2C(=O)c3ccccc3C2=O)CC1)c1ccccc1 29692672 UBFOJZLHSLKLDZ-UHFFFAOYSA-N 405.498 2.405 0 40 HEAB O=C(Nc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)N[C@H]1CCS(=O)(=O)C1 32097335 WLJHXWCLWKESRY-SFHVURJKSA-N 419.478 2.107 0 40 HEAB Cn1ccnc1[C@H](NC(=O)c1cccc(S(=O)(=O)NC2CC2)c1)c1ccccc1 32830677 XEYLZFCZUBWCOV-LJQANCHMSA-N 410.499 2.380 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCCSCc1ccco1)O2 38852133 HDKBDDPLOPSJNF-KRWDZBQOSA-N 410.517 2.165 0 40 HEAB Cc1cc(NC(=O)CSCC(=O)Nc2cccc(CN3CCOC3=O)c2)no1 40118891 XYVXSMUMKDHRDV-UHFFFAOYSA-N 404.448 2.246 0 40 HEAB CC(=O)N[C@H](CC(=O)NC1CCN(C(=O)c2ccncc2)CC1)c1cccs1 53351548 RBVJTYYVDNKYSO-QGZVFWFLSA-N 400.504 2.131 0 40 HEAB COC(=O)CCNC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2 62001447 ZLEWBUQSLHAOJI-UHFFFAOYSA-N 403.431 2.263 0 40 HEAB biogenic CS(=O)(=O)N1CCC[C@@H](NC(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)C1 69665756 JAOVWIKXMHINPE-CQSZACIVSA-N 422.528 2.340 0 40 HEAB O=C1N[C@@]2(COC3(CCN(C(=O)[C@@H]4CCCO4)CC3)C2)Nc2ccc(Cl)cc21 72325490 RHRDZTVLUPKMLQ-JXFKEZNVSA-N 405.882 2.152 0 40 HEAB COc1ccc(-c2cn3c(n2)CO[C@@H](CNS(=O)(=O)c2cccs2)C3)cc1 96269315 LRYAKHYNXOLIMA-HNNXBMFYSA-N 405.501 2.498 0 40 HEAB biogenic,in-vitro O=C(CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)OCC(=O)c1ccc(Br)cc1 102637028 LHXBCIVMLYMHNC-SYWGBEHUSA-N 420.259 2.206 0 40 HEAB O=C(CS[C@@H]1CC(=O)N(c2ccccc2)C1=O)Nc1ccc(-n2cccn2)nc1 102926991 CGZVQQYUBPDGNW-MRXNPFEDSA-N 407.455 2.271 0 40 HEAB COc1cccc(N2CCN(C(=O)c3coc(NC(=O)c4ccncc4)n3)CC2)c1 211072658 JCRLVZWRWQPHCB-UHFFFAOYSA-N 407.430 2.293 0 40 HEAB COc1ccc(OCCNC(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 223624120 NIOHJLIFYSLFTD-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB CCOc1ccccc1N(CC(=O)NCCOc1cccc(C)c1)S(C)(=O)=O 223649962 YPWGTDLSTMUSDD-UHFFFAOYSA-N 406.504 2.355 0 40 HEAB CCOC(=O)CN(c1ccc(F)c(F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2 224841020 VKYGMEFXBUFQMN-UHFFFAOYSA-N 413.398 2.494 0 40 HEAB CC(=O)N1[C@@H]2CN(C(=O)Cn3ncc4ccccc4c3=O)[C@@H]3CCCC[C@H]1[C@]3(C)C2 257302770 SEHFXSUHBISOGW-JBYGMCGMSA-N 408.502 2.177 0 40 HEAB CCCNC(=O)c1nnc2n1CC1(CCN(Cc3ccc(F)cc3)CC1)COC2 306137088 QLHQAWNBXLZYAV-UHFFFAOYSA-N 401.486 2.370 0 40 HEAB COc1ccc(S(=O)(=O)Nc2cccc3cc[nH]c23)cc1[C@]1(C)NC(=O)NC1=O 547821955 CZXJCGTZURNCMA-IBGZPJMESA-N 414.443 2.032 0 40 HEAB NC(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)c2ccc(Cl)cn2)CCO1 585282792 HXWJCKRVVKTFTJ-LJQANCHMSA-N 407.829 2.040 0 40 HEAB O=C(CNS(=O)(=O)c1ccc(Br)s1)Nc1ccc2c[nH]nc2c1 589942353 UMLJEOPRWHQVOI-UHFFFAOYSA-N 415.294 2.304 0 40 HEAB Cc1ccc(NC(=O)C2(N(CC(C)C)C(=O)Cn3nnnc3N)CCCCC2)cc1 719054 XZVJFEDYRROADJ-UHFFFAOYSA-N 413.526 2.390 0 40 HEAB COc1cc([C@H]2c3cc4c(cc3[C@@H](O)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC 1532024 YJGVMLPVUAXIQN-ZNYHDOEXSA-N 414.410 2.409 0 40 HEAB biogenic,in-vitro COCCNS(=O)(=O)c1cc(-c2nn3c(C)nnc3c3ccccc23)ccc1C 2345167 WQVNGKNTUWSXJN-UHFFFAOYSA-N 411.487 2.486 0 40 HEAB O=C(CCn1nc(C(F)(F)F)c(Br)c1C1CC1)NN1CCOCC1 2771029 RVJHUGVJJOMOEV-UHFFFAOYSA-N 411.222 2.295 0 40 HEAB CC(C)Oc1ccc(C(=O)NCC(=O)OCC(=O)N(C)Cc2cccs2)cc1 3356378 BYYWEWZWZQOVEU-UHFFFAOYSA-N 404.488 2.467 0 40 HEAB O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccc(OC(F)(F)F)cc1 3434808 DKOJZOUAANVRCP-UHFFFAOYSA-N 422.315 2.363 0 40 HEAB O=C(COC(=O)c1sc2cc(F)ccc2c1Cl)N[C@@H]1CCS(=O)(=O)C1 3531029 LCJXDZUUQJTULW-SECBINFHSA-N 405.856 2.154 0 40 HEAB CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n3cc(Cl)ccc3n2)c1 4504273 ODKNTOORSLJXGV-UHFFFAOYSA-N 403.851 2.432 0 40 HEAB CCOC(=O)c1c(NC(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)sc(C)c1CC 5212432 ARGFOJAIBGFOJG-UHFFFAOYSA-N 423.491 2.181 0 40 HEAB O=C(Cn1cc(C(F)(F)F)ccc1=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 5324951 GAPJJLRIASALAC-HNNXBMFYSA-N 414.405 2.087 0 40 HEAB COc1ccc(NC(=O)[C@H]2C[C@H]([C@@H](C)O)N[C@]23C(=O)Nc2c(C)cc(C)cc23)cc1 5483829 HJLVOEMTJPHODK-ISPUEKSMSA-N 409.486 2.457 0 40 HEAB CCCn1nnc(NC(=S)NC(=O)c2ccc(OCC)c(Br)c2)n1 6593879 MQGFWRPYNZNGPT-UHFFFAOYSA-N 413.301 2.371 0 40 HEAB CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Br)ccc2OC)C1 7375837 ZTEZWNIRONSFBM-NSHDSACASA-N 406.298 2.422 0 40 HEAB CCNC(=O)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 7644404 RZAGTQZAKBYPEN-GFCCVEGCSA-N 409.895 2.395 0 40 HEAB Cc1ccc(NC(=O)CN(C)CC(=O)N2CCN(Cc3ccccc3F)CC2)cc1 7676621 VETNHDDZZTWAGI-UHFFFAOYSA-N 412.509 2.349 0 40 HEAB Cc1c(N(Cc2ccccc2)S(=O)(=O)N(C)C)c(=O)n(-c2ccccc2)n1C 8499566 XSGQLAIAUQCGAY-UHFFFAOYSA-N 400.504 2.297 0 40 HEAB Cn1c(SCC(=O)c2ccccc2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C 10385894 MEVROAZMIAKBLJ-UHFFFAOYSA-N 420.494 2.457 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3n[nH]c4ccccc34)CC2)c(F)c1 10950898 PMCJFBYBXNIGSV-UHFFFAOYSA-N 424.432 2.410 0 40 HEAB COc1ccc([C@@H](CC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)NC(C)=O)cc1 11508624 FQIHJMFMNWSNCB-LJQANCHMSA-N 408.458 2.158 0 40 HEAB O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)N1CCc2ccccc21 11613187 RPVBLGPPTZAKHI-UHFFFAOYSA-N 418.478 2.257 0 40 HEAB CNC(=O)NC(=O)[C@H](C)Sc1nc(O)c2cnn(-c3cccc(Cl)c3)c2n1 12911415 IDSVBOWLLVRUIS-QMMMGPOBSA-N 406.855 2.111 0 40 HEAB C[C@@H](NC(=O)CCn1c(=O)n(C)c2ccccc21)c1ccc(S(C)(=O)=O)cc1 12921837 ZATDWSCAUAOSBK-CQSZACIVSA-N 401.488 2.011 0 40 HEAB COc1cc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc(OC)c1OC 13007914 ZZDRJLVAOURAMK-UHFFFAOYSA-N 400.431 2.437 0 40 HEAB CCCn1c(C)cc(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c1C 13042195 ZSTKPRVYGADKAB-UHFFFAOYSA-N 405.520 2.344 0 40 HEAB CC[C@H](C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)OC 13690858 YSYRIPZQPKTNRF-KSSFIOAISA-N 400.479 2.223 0 40 HEAB COc1ccc(NC(=O)CN2CCN(Cc3ccccc3C)S2(=O)=O)c(OC)c1 15725654 DBOWYTSKXMSJPC-UHFFFAOYSA-N 419.503 2.013 0 40 HEAB CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)c1nnc2ccccn12 15972746 ZAFWRTHTAMVCNV-CQSZACIVSA-N 420.516 2.273 0 40 HEAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)[C@H](C)N3CCOCC3)CC1)N2 19128381 NAEMMMJBOLFVCK-BHYGNILZSA-N 411.497 2.141 0 40 HEAB CCS(=O)(=O)c1ccccc1C(=O)OCC(=O)N[C@H]1CCOc2ccccc21 19354753 CDDVIEPSJLTPJC-INIZCTEOSA-N 403.456 2.277 0 40 HEAB Cc1ncc(C(=O)N2CCC[C@@H]2C(=O)c2cnn(-c3ccc(F)cc3)c2N)c(C)n1 19552461 LZJHJNZRWDZLSZ-GOSISDBHSA-N 408.437 2.488 0 40 HEAB NC(=O)c1sc2ncccc2c1[C@H]1CCN(C(=O)CN2CCCCCC2=O)C1 19702316 HWVHSJPSKFDJSY-ZDUSSCGKSA-N 400.504 2.114 0 40 HEAB CNc1nc([C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)nc2c1CCN(C)C2 19708628 CLZHUCYMQCHEHR-QGZVFWFLSA-N 405.499 2.171 0 40 HEAB COc1nn(C)cc1C(=O)Nc1nnc(SCC(=O)OCc2ccccc2)s1 21011401 DCMSFTYDTRZOAI-UHFFFAOYSA-N 419.488 2.368 0 40 HEAB COc1ccc(N2C(=O)C[C@@H](N3CCN(Cc4ccccc4)CC3)C2=O)c(OC)c1 21816682 WVCREJUFZZAQJT-HXUWFJFHSA-N 409.486 2.154 0 40 HEAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2OC)S(C)(=O)=O)cc1OC 22513614 DSKJFTZRWOPFOT-CQSZACIVSA-N 422.503 2.356 0 40 HEAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1ccc3c(c1)OCCO3)C2=O 23673230 AWTVXRYQROVWOU-UHFFFAOYSA-N 405.476 2.082 0 40 HEAB CCCCn1cnc2c1c(=O)n(C[C@@H](O)COc1ccccc1)c(=O)n2CCC 23873828 DZIOCVRGCPNLPO-MRXNPFEDSA-N 400.479 2.010 0 40 HEAB COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)NCCSc3ccccc3)cc2)[nH]1 31652633 XABXUFQXGHYMMO-UHFFFAOYSA-N 411.483 2.403 0 40 HEAB O=C(O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)Nc3ccc(F)c(F)c3F)cc2)C1 32081563 PZNJRFCSXWKAPH-VIFPVBQESA-N 414.361 2.342 0 40 HEAB O=C(CSc1nnc([C@@H]2CCS(=O)(=O)C2)o1)NCc1ccc(Cl)cc1 32777689 PYKJIKDYNHHORW-LLVKDONJSA-N 401.897 2.034 0 40 HEAB O=C(NCc1ccc(Cn2cncn2)cc1)c1cccc(NC(=O)[C@@H]2CCCO2)c1 32909603 WZDLNCONMOZZAC-FQEVSTJZSA-N 405.458 2.374 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC3CCC(C)CC3)CC2)c(C)c1 34857570 AOBDLKVEHORVPL-UHFFFAOYSA-N 407.580 2.305 0 40 HEAB CC(C)N(C(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)C(C)C 35388433 QDCFIHXKWZJSCG-UHFFFAOYSA-N 407.989 2.353 0 40 HEAB O=C(NCCN1CCc2sccc2C1)NCCS(=O)(=O)Cc1ccccc1 54686724 IPOKBIIYVYQLJF-UHFFFAOYSA-N 407.561 2.020 0 40 HEAB COc1ccccc1CCN1CC(=O)N(c2ccc(C)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21 57747612 WXWCQGHBRSPDEC-VQTJNVASSA-N 414.527 2.061 0 40 HEAB Cc1nc(-c2ccccn2)[nH]c(=O)c1CCC(=O)NC[C@H]1COc2ccccc2O1 58015623 YNEGEIAEJNLUBU-HNNXBMFYSA-N 406.442 2.029 0 40 HEAB CCCCN1CCCC[C@H]1CNC(=O)c1cc(S(=O)(=O)N(CC)CC)cn1C 58155756 SNCUYUUHOFLXIJ-KRWDZBQOSA-N 412.600 2.440 0 40 HEAB CC(C)c1n[nH]c(-c2ccccc2NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)n1 58170984 ZNTSZNIGUSJEHY-UHFFFAOYSA-N 421.504 2.043 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)N(C)Cc1ccccc1N1CCCC1 59875106 ZALJSQJTLFRROE-HNNXBMFYSA-N 420.535 2.217 0 40 HEAB O=C(Nc1ccc(-n2nnc(C(=O)NC3CCCC3)n2)cc1)c1ccc2c(c1)OCO2 71002920 CDURMBWCOWYZQI-UHFFFAOYSA-N 420.429 2.316 0 40 HEAB Cc1cccc(S(=O)(=O)N2CC[C@]3(CN(c4cccc(F)c4)C(=O)CN3C)C2)c1 96237988 IHQGWOIZOCCPGB-OAQYLSRUSA-N 417.506 2.246 0 40 HEAB O=C(OCc1ccccc1)[C@H]1CSCN1S(=O)(=O)c1ccc2c(c1)OCCO2 97125274 ICPCNCHWBPORCU-MRXNPFEDSA-N 421.496 2.265 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)C1CC1 100819992 BCXWAEHROPFJDY-GDBMZVCRSA-N 413.499 2.005 0 40 HEAB O=C(Nc1cccc(F)c1)[C@H]1[C@H]2C=C[C@@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@H]13)O2 103671661 WZFTUHXVMMWYQJ-ONZODILHSA-N 408.385 2.480 0 40 HEAB CCOc1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 225560356 LSBMFWPXTDTICE-UHFFFAOYSA-N 404.488 2.036 0 40 HEAB COCCN1C[C@]2(CCN(Cc3cccc(F)c3)C2)Oc2ccccc2S1(=O)=O 306140388 URUOGTBIXKUCGG-OAQYLSRUSA-N 420.506 2.500 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2cccnc2)C1 408596742 XTSSLAVAZAEJBH-OAHLLOKOSA-N 423.922 2.461 0 40 HEAB Cc1ncnc(N(C)[C@H]2CCCN(S(=O)(=O)c3cc(F)cc(F)c3)C2)c1F 1888881796 ADXRSWTZHYJBHA-AWEZNQCLSA-N 400.426 2.492 0 40 HEAB COc1cc2ncnc(N3CCO[C@@H](C(=O)N4CCC(F)(F)CC4)C3)c2cc1OC 2087146125 FTYPADBPZGAABO-QGZVFWFLSA-N 422.432 2.110 0 40 HEAB O=C1CN(C(=O)CSc2nnnn2-c2ccc(Cl)cc2)c2ccccc2N1 3492881 DBEWBWWSSZQQSN-UHFFFAOYSA-N 400.851 2.393 0 40 HEAB CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H]2[C@@H](C)C[C@@H]3OC(=O)[C@@H](C)[C@@H]3C[C@@]2(C)[C@H]1OC(C)=O 5438530 XUCKYCQJMPCOTH-BABAUKPMSA-N 410.463 2.025 0 40 HEAB Cc1nn(Cc2ncc(-c3ccc(F)cc3)o2)c(C)c1S(=O)(=O)N1CCOCC1 7025399 WTJLCJSPHTWVHO-UHFFFAOYSA-N 420.466 2.363 0 40 HEAB COc1cccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)c1 7881544 IBBOTAUCNKOBSI-HNNXBMFYSA-N 413.426 2.491 0 40 HEAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)no1 8315517 QHQYIHMQKYOICC-GFCCVEGCSA-N 408.455 2.279 0 40 HEAB COc1ccc(CN(C)C(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1OC 8940792 JWSIFQMRQCJCDO-QKKBWIMNSA-N 403.479 2.163 0 40 HEAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2c(C)cccc2C)n1C 9877964 SIBXFICLNFDHAT-UHFFFAOYSA-N 401.452 2.171 0 40 HEAB CS(=O)(=O)NCCc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)s1 11916894 PGCGVXGCMCETRP-UHFFFAOYSA-N 407.517 2.219 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@H](C)OC(=O)c2ccc(CS(C)(=O)=O)cc2)c1 12095690 IUMGSYVAXATYQH-ZDUSSCGKSA-N 421.471 2.432 0 40 HEAB Cc1csc([C@@H](Cc2ccsc2)NC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)n1 12227524 KYMRFNXNMFRXLX-HUUCEWRRSA-N 413.590 2.032 0 40 HEAB Cc1ccc(C(=O)Nn2cnc3sc(C)c(C)c3c2=O)cc1NS(C)(=O)=O 12525824 FRHOESFBOCUKMJ-UHFFFAOYSA-N 406.489 2.139 0 40 HEAB CCCn1c(Cc2ccccc2)nnc1SCC(=O)NCCCN1CCCC1=O 12553356 RDEFCUWGJCQOOC-UHFFFAOYSA-N 415.563 2.500 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCc1ccc(F)cc1)n2C 12602336 OIOVECVMWNYPCA-UHFFFAOYSA-N 418.494 2.212 0 40 HEAB CN(CC(=O)N1C[C@@H](C(N)=O)Oc2ccccc21)Cc1ccccc1Br 12872491 LVPVNEBJSSQRBB-KRWDZBQOSA-N 418.291 2.160 0 40 HEAB Cc1cc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c2c(C)nn(C)c2n1 12980926 SJGZWQXDSACABO-UHFFFAOYSA-N 401.492 2.396 0 40 HEAB Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)N3CCC(C)CC3)CC2)c(C)c1 13038634 LZAXIEFPFJWXQM-UHFFFAOYSA-N 407.580 2.177 0 40 HEAB Cc1c(CNC(=O)c2nc(Cn3c(C(F)(F)F)nc4ccccc43)no2)cnn1C 13640605 RCMZPYMRUVSHPW-UHFFFAOYSA-N 419.367 2.458 0 40 HEAB Cn1c(SCC(=O)NCCCN2CCCC2=O)nnc1-c1ccc(Cl)cc1 14182907 ZIWBTOUDAMIQNU-UHFFFAOYSA-N 407.927 2.356 0 40 HEAB COc1ccc(NC(=O)CSc2nnc3nc(O)c(C(C)(C)C)nn23)c(OC)c1 15882093 GFTMTCNTOHBXCA-UHFFFAOYSA-N 418.479 2.270 0 40 HEAB CC(=O)N1C(=O)[C@@]2(N=C(N)NC(Nc3cccc(C(F)(F)F)c3)=N2)c2ccccc21 19321149 OFNGGMMPGNUHAW-GOSISDBHSA-N 416.363 2.137 0 40 HEAB COc1ccnc(CN2C(=O)N3CCN=C3c3cnn(-c4ccccc4)c32)c1OC 19571942 CACNHNZLSITPIH-UHFFFAOYSA-N 404.430 2.487 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2ccc(CC(=O)N(C)C)cc2)c2ccccc2NC1=O 19719824 HWCBVNOWMSYKAV-AWEZNQCLSA-N 401.488 2.101 0 40 HEAB CN1CCN(C(=O)CN2C(=O)c3ccccc3[C@@H]2c2cn(C)c3ccccc23)CC1 19920746 UBMPIPDYEUVCBI-HSZRJFAPSA-N 402.498 2.498 0 40 HEAB COc1ccccc1[C@H](C)NC(=O)CN(C)S(=O)(=O)c1cc(F)ccc1OC 20015929 FXVMZYSUJRFFKQ-ZDUSSCGKSA-N 410.467 2.341 0 40 HEAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 20047407 ZHLQMLGONHFGOR-INIZCTEOSA-N 411.524 2.100 0 40 HEAB O=C(COc1ccc(Cl)cc1)NCCNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 20720520 PNLFXOBVJUAZTI-OAHLLOKOSA-N 415.877 2.004 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)NOCc1ccccc1 23040127 DCGGXPWFBIDCKX-MRXNPFEDSA-N 420.516 2.242 0 40 HEAB COc1cc(OC)c(OC)cc1CNC(=O)CN1C(=O)COc2ccc(Cl)cc21 23442766 KBQHCAFQGYMANE-UHFFFAOYSA-N 420.849 2.408 0 40 HEAB COc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc1 32736629 ZFHSOSJPQJHUAL-UHFFFAOYSA-N 417.805 2.291 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(N3CCCCCC3)nc2)cc1 32809283 CSYDSTZCBWEQRR-UHFFFAOYSA-N 402.520 2.082 0 40 HEAB CCOc1ccc(CN2CCN(S(=O)(=O)c3c(C)nn(CC)c3C)CC2)cc1 36615221 FIZWTFBJNQEKNF-UHFFFAOYSA-N 406.552 2.425 0 40 HEAB O=C(C1CC1)N1CCCc2cc([C@H](O)CN3CCN(c4ncccn4)CC3)ccc21 36741235 PXTHWAAFYGWLML-OAQYLSRUSA-N 407.518 2.021 0 40 HEAB COc1ccc(CNC(=O)Nc2ccc(CC(=O)N3CCOCC3)cc2)cc1OC 38489840 PMIPYFNJZJBWCV-UHFFFAOYSA-N 413.474 2.427 0 40 HEAB COc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3cccnc3)n2)cc1 38670745 BUTHUSUXYJLNDJ-UHFFFAOYSA-N 414.491 2.323 0 40 HEAB Cc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)Nc1cnc2c(cnn2C(C)C)c1 40119441 MNPZYBZOIXGUIZ-UHFFFAOYSA-N 420.477 2.342 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Oc2ccc3c(c2)CCC(=O)N3)cc1C 43483101 DQWNLLGYTNASAT-UHFFFAOYSA-N 402.472 2.414 0 40 HEAB CC[C@@](C)(CNC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(OC)cc1)N1CCOCC1 46940914 KKSNUJYMWCFCQF-KNQAVFIVSA-N 418.538 2.309 0 40 HEAB CCOC(=O)C1=C(CN2CCN(C(C)C)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 51318483 RBSSRPYEKXRBBY-HXUWFJFHSA-N 400.523 2.192 0 40 HEAB O=C(CCN1C(=O)S/C(=C\c2cccc(Cl)c2)C1=O)N[C@H]1CSC[C@@H]1O 54360990 SPFOHNZDMGQMDX-JNCUSGHUSA-N 412.920 2.359 0 40 HEAB CC(C)CNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945638 VCJZCKVKOGEJMO-LJQANCHMSA-N 416.497 2.170 0 40 HEAB COc1ccc(CCN2CC(=O)N(c3cccc(C)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 57747539 WRQCQXYUGDZOIV-LEWJYISDSA-N 414.527 2.061 0 40 HEAB COc1ccc(C2=CCN(C(=O)C3=NN(c4ccccc4)[C@@H](C(N)=O)C3)CC2)cc1 65610177 ZIWOLRHQMDCPMR-OAQYLSRUSA-N 404.470 2.431 0 40 HEAB O=C(Nc1cnn(CC(F)(F)F)c1)c1ccn(Cn2cc(Br)cn2)n1 72243600 SHQMGJJLZWYGEP-UHFFFAOYSA-N 418.177 2.359 0 40 HEAB C[C@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1ccc(F)c(Cl)c1 72404508 FIXMVGNGGXVVSL-LBPRGKRZSA-N 406.849 2.128 0 40 HEAB CC(=O)N1C[C@H]2C3(CCN(C(=O)c4ccsc4)CC3)CC[C@@]2(C(=O)N(C)C)C1 96143810 HGRHAWRHMUYXFM-LAUBAEHRSA-N 403.548 2.317 0 40 HEAB CS(=O)(=O)[C@](Br)(I)[C@H](O)c1ccccc1 96520936 ZWXSFXIAGKKKCG-RKDXNWHRSA-N 405.051 2.248 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21)Nc1cccc(F)c1 101165881 XTGYYZWLJJFELT-HOTGVXAUSA-N 401.785 2.411 0 40 HEAB Cc1cccc(CNc2ncc3c(=O)n(-c4ccc5c(c4)OCO5)c(=O)[nH]c3n2)c1 102911741 FDLPYNFHAFCLIQ-UHFFFAOYSA-N 403.398 2.118 0 40 HEAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)Cc1ccccc1F 222826297 AGJDJVJNLTXRLZ-UHFFFAOYSA-N 423.485 2.075 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H](C)c2ccccc2)cc1C(=O)N1CCOCC1 224034653 KHTXLYMPFCUVBV-INIZCTEOSA-N 418.515 2.250 0 40 HEAB CCOC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)c(OC)c1 224803785 MVFNLWLWHBUXPD-UHFFFAOYSA-N 423.443 2.191 0 40 HEAB CS(=O)(=O)c1ccc(CCC(=O)NCC2CCN(c3cccnc3)CC2)cc1 225655705 VSRYUMAUINAQHO-UHFFFAOYSA-N 401.532 2.451 0 40 HEAB COc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)cc1 225713870 VBRKPEVRLSVJPY-UHFFFAOYSA-N 408.545 2.397 0 40 HEAB CN(C)CCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225744843 BTJDHRDMCXIQMK-UHFFFAOYSA-N 405.545 2.341 0 40 HEAB CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1OCC 408590825 IDMYBLDVUSHQOK-VZUCSPMQSA-N 413.224 2.224 0 40 HEAB COCCNC(=O)c1cc(S(=O)(=O)Nc2ccc(OC)cc2OC)ccc1C 408626258 VLQQARCINRZZKK-UHFFFAOYSA-N 408.476 2.189 0 40 HEAB O=C(N[C@@H]1CCOC2(CCN(C(=O)Cc3cccc(F)c3)CC2)C1)c1ccnnc1 585102448 UDNMJUGPCHWZBM-LJQANCHMSA-N 412.465 2.128 0 40 HEAB COc1cc(OC)cc(C(=O)N2CCC3(CC2)CO[C@@H](CN2CCOCC2)C3)c1 585103166 FBAHCNKDJJBPAN-HXUWFJFHSA-N 404.507 2.047 0 40 HEAB Cc1cc(C)cc(O[C@H]2CN(Cc3ccc(OCCOCCO)cc3)C[C@@H]2O)c1 585268732 XNGZGKZYYOXTGC-GOTSBHOMSA-N 401.503 2.315 0 40 HEAB Cc1cc(Cl)c(C)c(S(=O)(=O)NC2CCC3(CC2)NC(=O)NC3=O)c1Cl 671702394 XBCGSRDHYXAYOJ-UHFFFAOYSA-N 420.318 2.409 0 40 HEAB CSc1ccccc1-n1cc(Cn2ccn(-c3ccc(F)cc3)c(=O)c2=O)nn1 1775968910 OZRJLXLILXNSGC-UHFFFAOYSA-N 409.446 2.489 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1 968995 FDNCPRCPMYBINI-UHFFFAOYSA-N 407.426 2.402 0 40 HEAB O=C(NCCCn1ccnc1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 4040529 XNEHZTCYCXYRSX-HXUWFJFHSA-N 402.454 2.297 0 40 HEAB CCOCCn1c(=O)c2c(nc3n(-c4cc(C)ccc4C)c(C)c(C)n23)n(C)c1=O 4370520 MZOIZGVTQYRAMZ-UHFFFAOYSA-N 409.490 2.409 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NC2CCCCCC2)cc1 4569301 BBYYKXGQPSFYHU-GOSISDBHSA-N 421.563 2.103 0 40 HEAB COc1cccc(NC(=O)Cn2cnc3c(nnn3-c3cccc(Cl)c3)c2=O)c1 5032902 KRILTBLDXOTVRM-UHFFFAOYSA-N 410.821 2.278 0 40 HEAB COC(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1 6454435 KKYBVVCKIHZNMZ-ZDUSSCGKSA-N 406.460 2.275 0 40 HEAB O=C(CNC(=O)c1ccccc1F)NCC(=O)Nc1ccccc1Br 6509862 QLGZNXGBTQHVRI-UHFFFAOYSA-N 408.227 2.073 0 40 HEAB CCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(C(C)(C)C)cc1 7262445 IVBWIOHELKNRRZ-MRXNPFEDSA-N 419.547 2.143 0 40 HEAB CNC(=O)[C@H]1CN(C(=O)CCc2c(C)nc(SC)nc2C)c2ccccc2O1 7827633 SZTSHDRPSLBIIL-QGZVFWFLSA-N 400.504 2.288 0 40 HEAB Nc1nc(SCC(=O)Nc2ccccc2)[nH]c(=O)c1NC(=O)c1cccs1 8683769 JRCHJRMUCCJSOY-UHFFFAOYSA-N 401.473 2.397 0 40 HEAB O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1nc(-c2ccccc2Cl)no1 8705088 WPAUUXVFWKOQML-UHFFFAOYSA-N 420.878 2.385 0 40 HEAB COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc1 8764373 SHDJQRGISIAXET-OYWYANMWSA-N 420.421 2.349 0 40 HEAB O=C(NC[C@H]1CCCO1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 9337007 MXTWWINGCYNYLV-QGZVFWFLSA-N 421.563 2.370 0 40 HEAB CCOc1c(CC)cnc2c1c(=O)n(CC(=O)Nc1cccc(Cl)c1)c(=O)n2C 9571804 UQSXNPRAHJPGDE-UHFFFAOYSA-N 416.865 2.348 0 40 HEAB O=C(CSc1nc(=O)n(CCO)c2c1CCC2)Nc1nc2ccccc2s1 10256599 IGRSKVATYQWXDC-UHFFFAOYSA-N 402.501 2.065 0 40 HEAB C/C=C/CN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2F)c(=O)n1C 10364067 PCXIDPPVEVPSMJ-GJBLVYBDSA-N 410.453 2.417 0 40 HEAB CC1=NNc2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2[C@@H]1C 10371401 ZFHJXBUTTDQOSM-SNVBAGLBSA-N 417.267 2.070 0 40 HEAB CS(=O)(=O)c1cccnc1C1CCN(C(=O)C[C@@H]2NC(=O)c3ccccc32)CC1 12144059 MIOZMDJIHAASPZ-KRWDZBQOSA-N 413.499 2.066 0 40 HEAB Cc1ccccc1C1=NO[C@@H](CC2(C(=O)NC[C@@H]3COCCO3)CCOCC2)C1 12156970 NVXHPCGYNCPEKK-QZTJIDSGSA-N 402.491 2.207 0 40 HEAB O=S(=O)(c1ccc(Sc2nnc(CN3CCCC3)o2)nc1)N1CCCCC1 12561836 PKRMYGBUJUNPTQ-UHFFFAOYSA-N 409.537 2.386 0 40 HEAB CCOc1ccc(C(=O)N[C@@H](C(=O)NC[C@H](C(C)C)N2CCOCC2)C(C)C)cc1 12735287 VFTKPBCXZZGQOK-NHCUHLMSSA-N 419.566 2.313 0 40 HEAB COCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1 12771267 HQBMWWYFOGEPJA-UHFFFAOYSA-N 406.460 2.085 0 40 HEAB CCN(C(=O)[C@@H](C)OC(=O)c1ccc2[nH]c(C)c(C)c2c1)[C@@H]1CCS(=O)(=O)C1 12850085 PTLNWAIUTYWHQM-GDBMZVCRSA-N 406.504 2.366 0 40 HEAB O=S1(=O)C[C@H](NCCc2ccc(Cl)cc2)[C@@H](S(=O)(=O)c2cccs2)C1 13371178 MGXOPGQJMSRAIN-GJZGRUSLSA-N 419.977 2.173 0 40 HEAB CCNC(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1 14572975 NDNVYUBAAHFXPZ-HNNXBMFYSA-N 409.442 2.199 0 40 HEAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC 17298716 BQZQMRCJXRJTGE-UHFFFAOYSA-N 418.515 2.421 0 40 HEAB O=C([C@@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCC[C@H](c2n[nH]c3nccnc23)C1 19335261 PCKGMYSTVNPDCY-UONOGXRCSA-N 408.437 2.251 0 40 HEAB O=C(Cn1cc(C(=O)Nc2cccc(Cn3cccn3)c2)ccc1=O)NC1CCCC1 19750850 UJMKRCOHBFWXLZ-UHFFFAOYSA-N 419.485 2.404 0 40 HEAB O=S(=O)(NC[C@H](c1ccc(Cl)cc1)N1CCOCC1)c1ccc2c(c1)OCO2 19819912 PIXNKPMDBHTMFR-QGZVFWFLSA-N 424.906 2.421 0 40 HEAB COc1ccccc1Nc1nc(N)nc(CN2CCN(c3ccc(O)cc3)CC2)n1 21670723 XWBIPDPOOIRWJK-UHFFFAOYSA-N 407.478 2.234 0 40 HEAB CCN(CC)C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1 22246594 NFJXTSSBUFCTST-SFHVURJKSA-N 420.531 2.462 0 40 HEAB COc1ccc(F)cc1C(=O)OCc1cccc(S(=O)(=O)N2CCOCC2)c1 24137489 VLWUHUKSCNUMCB-UHFFFAOYSA-N 409.435 2.212 0 40 HEAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(Cc2ccsc2)CC1 24529385 WXBSXMVSMFFANF-UHFFFAOYSA-N 404.536 2.037 0 40 HEAB CCCCN(C)S(=O)(=O)c1ccc(NCC(=O)Nc2ccc(C(N)=O)cc2)cc1 25073536 PMGUTWQCQJZEJS-UHFFFAOYSA-N 418.519 2.257 0 40 HEAB O=C(Nn1cnnc1S)[C@@H]1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1 29235347 MEOVQKLDIQYKJS-SNVBAGLBSA-N 400.291 2.496 0 40 HEAB O=C(NCc1ccc(Cn2cncn2)cc1)c1cccc(NC(=O)[C@H]2CCCO2)c1 32909604 WZDLNCONMOZZAC-HXUWFJFHSA-N 405.458 2.374 0 40 HEAB COc1cc2ncn(CCC(=O)N3CCO[C@@H](c4ccccc4)C3)c(=O)c2cc1OC 36360623 DPVYWFAFXIJDNM-OAQYLSRUSA-N 423.469 2.404 0 40 HEAB CCOc1ccccc1CNC(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O 44903547 WQJHGIMJVJIHHF-UHFFFAOYSA-N 422.503 2.185 0 40 HEAB CCN(C(C)=O)c1nc(CN2CCC(C(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cs1 45944635 OMGMYKWTFVCULG-GJZGRUSLSA-N 408.568 2.364 0 40 HEAB C[C@@H]1CCCC[C@@H]1NC(=O)Cn1nc2c(cc1=O)CCc1nc(N3CCCC3)ncc1-2 72396425 IHLCLASCAAXJGZ-QAPCUYQASA-N 422.533 2.094 0 40 HEAB COC(=O)c1sccc1NC(=O)C[C@H](CN(C)Cc1c(C)nn(C)c1C)C(=O)O 72403300 FHNVEXLLNBCOOK-CYBMUJFWSA-N 422.507 2.046 0 40 HEAB CC(C)n1ncc2cc(S(=O)(=O)N3CSC[C@@H]3C(=O)N(C)C3CC3)ccc21 79111059 CKKUAMBMUBRHJZ-QGZVFWFLSA-N 408.549 2.302 0 40 HEAB COCCNC(=O)C[C@@H]1CC2(CCN(Cc3cnn(C)c3)CC2)Oc2ccccc21 96053370 ZMLRZBWMUJUKIN-LJQANCHMSA-N 412.534 2.474 0 40 HEAB CC[C@@H](CO)NC(=O)c1cnc(-c2noc3cc(N4CCN(C)CC4)ccc23)s1 96154615 QMWNSMCFPRDFTO-ZDUSSCGKSA-N 415.519 2.204 0 40 HEAB CC(C)CCN1[C@H]2CCN(CC(=O)N(C)C)CC[C@@H]2Oc2ccccc2S1(=O)=O 96263934 RSBAQVDQAUQMPY-ROUUACIJSA-N 423.579 2.037 0 40 HEAB CS(=O)(=O)[C@@](Br)(I)[C@H](O)c1ccccc1 96520934 ZWXSFXIAGKKKCG-BDAKNGLRSA-N 405.051 2.248 0 40 HEAB COC(=O)[C@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 101174772 NENBHCDKYAJCPI-FXPVBKGRSA-N 410.860 2.010 0 40 HEAB COC(=O)[C@H](NC(=O)CCC(=O)O)c1ccc(OCc2ccccc2)c(OC)c1 199412683 AEEZEECPDZHMPQ-HXUWFJFHSA-N 401.415 2.469 0 40 HEAB COc1ccc(CN(C)C(=O)CN(C)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 226044736 WOJKPIWXQKIZDY-UHFFFAOYSA-N 406.504 2.291 0 40 HEAB Cc1nc(N)sc1C(=O)NCc1cccc([C@@H]2NC(=O)N[C@H]3OCCC[C@H]32)c1 257208446 BMEHTDOJHKNGAD-ZQIUZPCESA-N 401.492 2.070 0 40 HEAB COc1ccc(CCNC(=O)[C@@H](C)N(c2ccccc2)S(C)(=O)=O)cc1OC 408907274 NVPYQBWTALWEMT-OAHLLOKOSA-N 406.504 2.217 0 40 HEAB COc1cc(C(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc(OC)c1OC 409015673 PILKGSPUCQQCJL-UHFFFAOYSA-N 413.474 2.276 0 40 HEAB COc1ccc(CNC[C@@]2(O)CN(C(=O)c3ccc(Cl)cc3)CC[C@@H]2O)cc1 585286336 ZAUIJXUOJCUMSJ-PZJWPPBQSA-N 404.894 2.076 0 40 HEAB O=C(Cn1nc2n(c1=O)C(=O)N(c1ccccc1)C2)NCc1ccc(F)cc1Cl 1547200940 CELTWQWIFVNGQH-UHFFFAOYSA-N 415.812 2.142 0 40 HEAB CN(Cc1ccc(Cl)c(S(N)(=O)=O)c1)C[C@@]1(O)CCN(Cc2ccccc2)C1 1658649497 VIJCJMUKGHBQIN-FQEVSTJZSA-N 423.966 2.056 0 40 HEAB Cc1cc(CCC(=O)N2C[C@@H]3CN(c4ncnc5c4ncn5C)C[C@H]3C2)ccc1F 1888899330 WBXGQROQVIHJFI-IAGOWNOFSA-N 408.481 2.338 0 40 HEAB Cc1cc(CCC(=O)N2C[C@@H]3CN(c4ccc5nnc(C)n5n4)C[C@@H]3C2)ccc1F 1888914705 AFHFAMXJUQSLFG-HDICACEKSA-N 408.481 2.408 0 40 HEAB Fc1ccc(CN2CC[C@@]3(COCc4cnc(N5CCOCC5)nc43)C2)cc1F 2055732312 ARZHBSVHLPSNHH-NRFANRHFSA-N 402.445 2.265 0 40 HEAB O=C(NCC1CC1)c1nnc2n1CC[C@@]1(CC2)CCN(C(=O)c2cc(C3CC3)on2)C1 2055793229 CKGWDSPSAUWORR-JOCHJYFZSA-N 424.505 2.152 0 40 HEAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nc2c1c(=O)n(C)c(=O)n2C 667007 XABJUVMGWXCROU-UHFFFAOYSA-N 415.519 2.110 0 40 HEAB Cn1ccc2c1[C@H](O)CCN(CCCN1CCN(c3ccc(F)cc3)CC1)C2=O 1489714 KBZUFSZQLVRGPR-HXUWFJFHSA-N 400.498 2.256 0 40 HEAB COc1cc(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc(OC)c1 2624000 WBCIPPUXHNCASY-QFIPXVFZSA-N 409.442 2.426 0 40 HEAB CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccc(OC)c(OC)c1OC 4944491 DHPDXTJZZMFPKN-NSHDSACASA-N 405.476 2.392 0 40 HEAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2cccs2)c1 7389071 ZSQLQPXQCQIEHW-UHFFFAOYSA-N 405.501 2.498 0 40 HEAB O=C(O)c1cccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c1 7728431 XTHBVTBFQRYYHY-AWEZNQCLSA-N 404.444 2.094 0 40 HEAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccc2c(c1)OCO2 8193595 WVVVNTIKZPXXHF-UHFFFAOYSA-N 416.499 2.449 0 40 HEAB O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cccc(Br)c1 9335151 UHMYXTCTBSVUGL-UHFFFAOYSA-N 421.247 2.184 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccco2)n1CCC(N)=O 12778777 KPTMCLDFPVOMGQ-ZDUSSCGKSA-N 411.487 2.483 0 40 HEAB O=C(c1ccccc1F)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 15824908 FPIHIUFAYUSTPS-UHFFFAOYSA-N 421.411 2.451 0 40 HEAB COc1ccccc1CCNC(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl 15858228 PXSLIHIGYACUOT-UHFFFAOYSA-N 422.890 2.388 0 40 HEAB CN(CC(=O)NCCCn1ccnc1)S(=O)(=O)c1cc(Cl)ccc1Cl 16187823 VFMBKESEVDBXEI-UHFFFAOYSA-N 405.307 2.017 0 40 HEAB O=C([C@@H]1CCOC1)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(CC1CCCCC1)CC2 19014805 BEXGEKOKCRXIII-XLIONFOSSA-N 414.550 2.408 0 40 HEAB NC(=O)[C@@H]1CCCN(c2nc(N3CCCC3)nc3c2CN(Cc2ccccc2)CC3)C1 19372322 OMYCBRSHBSCTNR-LJQANCHMSA-N 420.561 2.337 0 40 HEAB CCCC(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)c3cccnc3)[nH]c2=O)C1 19501668 IXASCBYCFOTBMZ-SFHVURJKSA-N 409.490 2.217 0 40 HEAB COc1ccc2c(c1)N[C@H](C1CCN(C(=O)[C@@H]3CC=CCC3)CC1)NS2(=O)=O 19562655 BSKZHXXTIDGAHL-BEFAXECRSA-N 405.520 2.320 0 40 HEAB C[C@@H](C(=O)N1CCCC1)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 22935112 HBDVPNWAEUUGEF-HNNXBMFYSA-N 412.456 2.272 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3nccs3)CC2=O)cc1 23120101 VOQGMZBBLCJWCI-CYBMUJFWSA-N 422.532 2.165 0 40 HEAB Cn1c(=O)c2c(SCc3nnsc3Cl)nc(C(C)(C)C)nc2n(C)c1=O 23274727 LPGFBOYNLAUCGR-UHFFFAOYSA-N 412.928 2.122 0 40 HEAB COc1cc([C@@H]2NC(=O)N[C@@](O)(c3cccs3)[C@@H]2C(=O)C(F)(F)F)ccc1O 27754380 YVLUXFJDSHWBQV-HEHGZKQESA-N 416.377 2.409 0 40 HEAB CN(Cc1nc2ccccc2[nH]1)C(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O 30659762 SONYFPPAPGUMCR-OAQYLSRUSA-N 409.421 2.128 0 40 HEAB CCOc1cc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)ccc1OCc1ccncc1 31914099 FTERDIMWNXUSQN-QGZVFWFLSA-N 404.488 2.318 0 40 HEAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@H]1c1cccnc1 32124005 PFWFDYWHPFKBKC-AZUAARDMSA-N 405.458 2.246 0 40 HEAB biogenic C[C@@H](Sc1ncc(-c2ccc(Cl)cc2)o1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 32883824 RMTXRRFPYMVMRZ-SECBINFHSA-N 420.878 2.338 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)CCc3ccccc3)CC2)cc1 32913467 YQMITDYNFVQKAI-UHFFFAOYSA-N 422.572 2.310 0 40 HEAB COC(=O)c1ccc(CS(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1 38754626 SDXRGYGXEPKALM-UHFFFAOYSA-N 404.488 2.134 0 40 HEAB O=C(CCn1nnc2ccccc2c1=O)NCc1ccc(N2CCCCCC2)nc1 48253039 SSSXRKYXRGAOGJ-UHFFFAOYSA-N 406.490 2.273 0 40 HEAB C[C@H](NC(=O)Nc1ccc(-n2cncn2)cc1C(F)(F)F)C(=O)NCC(F)(F)F 58159998 VKIBGKARAPJLQL-QMMMGPOBSA-N 424.305 2.475 0 40 HEAB O=C(O)COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2O)cc1 72301033 YBKXDAUFOKKADD-UHFFFAOYSA-N 402.222 2.419 0 40 HEAB C[C@@H]1C[C@@H]1C(=O)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)c2ccccc2F)C3)C1 72399119 LGDYXTVNKUNWID-KEYYUXOJSA-N 424.476 2.079 0 40 HEAB CC(=O)N1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(Cc3cccnc3)[C@H]2CC1 96145873 HXOVUIQOLKESHL-ROUUACIJSA-N 401.488 2.044 0 40 HEAB COc1cc([C@@H]2CC(=O)Oc3ccc4c(C)cc(=O)oc4c32)ccc1OCC(N)=O 96221774 ZFXXQIWRXPZTGO-AWEZNQCLSA-N 409.394 2.415 0 40 HEAB biogenic O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Nc1ccc(Br)cc1 102081339 UDQFCAHSZTVWRL-HGDXVPPDSA-N 401.260 2.441 0 40 HEAB O[C@@H](COC[C@@H]1C[C@H]2CC[C@H]1C2)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 106219760 UNWXQKNXCPTZFK-ZIBCJSCZSA-N 402.535 2.347 0 40 HEAB CCOC(=O)[C@H]1CCCN(C(=O)[C@H](C(=O)c2ccc(F)cc2)n2ccccc2=O)C1 199415650 QNLJCAMILFGBCD-LPHOPBHVSA-N 414.433 2.213 0 40 HEAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 229784545 SRVRPHAOSXXCGY-KCESLBEFSA-N 421.405 2.105 0 40 HEAB Cc1ccc2nc(O)cc(C(=O)N3CCC[C@]4(CC3)Cc3c(O)nc(O)nc3O4)c2c1 257203152 AOWRCAREPFJFOU-QFIPXVFZSA-N 422.441 2.450 0 40 HEAB CCS(=O)(=O)N1CCC[C@H](C(=O)NCc2cccc(CN3CCCCC3)c2)C1 260899801 PZAZWAQCWNVHFN-FQEVSTJZSA-N 407.580 2.350 0 40 HEAB COc1ccc(-c2ccc3c([C@@H]4CN(Cc5cnn(C)c5)CCN4C)nnn3c2)cn1 306137503 QXXATCGPNCVLSO-FQEVSTJZSA-N 418.505 2.022 0 40 HEAB C[C@@H]1CN(c2ccc(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)cn2)C[C@@H](C)O1 508332134 LVFQBVNCRIDKMV-HUUCEWRRSA-N 418.519 2.198 0 40 HEAB C[C@@H]1CCS(=O)(=O)CCN1C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 508407284 QUDUOLBCHOIUIU-SNVBAGLBSA-N 403.382 2.405 0 40 HEAB COC1(c2nc(CC(F)(F)F)no2)CCN(C(=O)c2ccc(N(C)C)cn2)CC1 575886856 CSVSLMJDNXGMCM-UHFFFAOYSA-N 413.400 2.413 0 40 HEAB Cc1ccc(S(=O)(=O)N2CC[C@H](Oc3ncc(Br)cn3)C2)s1 585147195 XQXNUQKXBRJUDW-NSHDSACASA-N 404.311 2.451 0 40 HEAB Cc1ccc(N2C[C@H](C(=O)N[C@H]3CCc4nc(N(C)C)ncc4C3)CC2=O)cc1C 618256236 FNQPWAMQVFKAAO-MSOLQXFVSA-N 407.518 2.186 0 40 HEAB CCc1ncnc(N2C[C@H]3CN(c4cc(-n5nc(C)cc5C)ncn4)C[C@@H]3C2)c1F 2087045423 NWAPXLFRUYUTEG-HZPDHXFCSA-N 408.485 2.343 0 40 HEAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)n1 1036251 XDOKJIOIPZURBB-PURYLZLUSA-N 424.482 2.206 0 40 HEAB CN(C)c1nc(N(C)C)nc(N(C#N)CCOc2ccc(Br)cc2)n1 2317222 CSZSCKFYYOGHRV-UHFFFAOYSA-N 406.288 2.133 0 40 HEAB COc1ccc(F)cc1C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O 5077053 FFNLOMJQWWKYMS-NRFANRHFSA-N 414.389 2.255 0 40 HEAB Cn1c(=O)c2nc(Sc3ncccn3)n(Cc3ccccc3Cl)c2n(C)c1=O 5748951 JGRJPCDBQCFNMI-UHFFFAOYSA-N 414.878 2.077 0 40 HEAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NC1=NCCS1 6566078 VBSYDSTYDSKXLS-UHFFFAOYSA-N 417.512 2.279 0 40 HEAB Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 7814100 NUQKRSUTGUFAOA-UHFFFAOYSA-N 401.488 2.133 0 40 HEAB COc1ccc(CNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)cc1 8560346 QEYVGRBKANDQEO-UHFFFAOYSA-N 404.488 2.418 0 40 HEAB C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2 9448518 GVSYIEKNFOGQHA-YPMHNXCESA-N 405.476 2.292 0 40 HEAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)N[C@H](C)c1ccccc1 11904718 DIEZASLRMXFQLP-OAHLLOKOSA-N 422.528 2.409 0 40 HEAB O=C(NCCCN1CCN(c2ccccc2)CC1)C(=O)NCc1ccc(Cl)cc1 12069403 ALDZRINQTOBJGN-UHFFFAOYSA-N 414.937 2.285 0 40 HEAB CN(C)S(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1 12525816 ADSSYJNLKIVPFG-UHFFFAOYSA-N 424.422 2.462 0 40 HEAB Cc1ccc(C(=O)CCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1 12804673 CQZXYDQZILZTPK-JOCHJYFZSA-N 422.481 2.469 0 40 HEAB O=S(=O)(NC1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)c1ccccc1 12817871 GPFIUSKWHRNTLR-UHFFFAOYSA-N 414.936 2.472 0 40 HEAB CC(C)NS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)c1 12996671 NGFAZHQEUBNYHQ-UHFFFAOYSA-N 421.544 2.033 0 40 HEAB CN(CCOc1ccccc1F)CCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 14079377 OUWLQDAYNDSRPY-UHFFFAOYSA-N 423.510 2.415 0 40 HEAB CNS(=O)(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccccc2Cl)cc1 14093662 GOTFOWKTWYAUAG-UHFFFAOYSA-N 416.908 2.051 0 40 HEAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(S(C)(=O)=O)c1 14196523 YISYUNCOBBKLBE-SFHVURJKSA-N 400.456 2.086 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1 14313166 WXHLDEJVRRJEJQ-UHFFFAOYSA-N 417.487 2.081 0 40 HEAB C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc(-n2cncn2)cc1 14633372 PPNNLWZRTOMCQL-CQSZACIVSA-N 400.460 2.468 0 40 HEAB O=S(=O)(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 15329831 ODIPELFNEICCIQ-UHFFFAOYSA-N 420.556 2.012 0 40 HEAB O=C(NC1CC1)c1c(NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)sc2c1CCCC2 17082864 OWPMGUFZDWXSHE-KNPMLCFXSA-N 404.488 2.336 0 40 HEAB CSc1nnc([C@@H]2CCCN2C(=O)[C@@H](C)N2C(=O)[C@@H](C)Oc3ccccc32)n1C 19462023 LNVRHRLXUZRYKT-NFAWXSAZSA-N 415.519 2.403 0 40 HEAB C[C@]1(C(=O)c2ccccc2N)[C@@H](C(=O)NC2CCCC2)[C@H]1C(=O)NCc1ccncc1 19576093 NDIHISVHAGYSAW-DCLXLUIPSA-N 420.513 2.474 0 40 HEAB CCCN1CCCc2cc(-c3cncn3CCN[C@@H]3CCS(=O)(=O)C3)ccc21 19719577 WVSMRQZRHWGCFS-LJQANCHMSA-N 402.564 2.489 0 40 HEAB O=C(c1cccnc1)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)CC1 20734893 ZIBNCQJRWYUAPK-MRXNPFEDSA-N 412.877 2.073 0 40 HEAB O=C1COc2cc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2N1 22644468 FPRWPDMBDUKALZ-UHFFFAOYSA-N 406.364 2.394 0 40 HEAB CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)NCc1ccco1 26802970 XXWLBNTUPMOFMZ-UHFFFAOYSA-N 420.535 2.249 0 40 HEAB Cc1cc2oc(C(=O)N3CCN(Cc4nonc4C)CC3)cc(=O)c2cc1Cl 27750175 MOVYIUZNYSWRQV-UHFFFAOYSA-N 402.838 2.404 0 40 HEAB CS(=O)(=O)N1C[C@@H](C(=O)NCCSCc2ccccc2F)Oc2ccccc21 30848394 ZOXQWTWOBQJJHS-SFHVURJKSA-N 424.519 2.402 0 40 HEAB CC(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(CCCc2ccccc2)C3=O)CC1 32090806 YKPRAZJJMZKEHN-UHFFFAOYSA-N 419.481 2.220 0 40 HEAB C[C@@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 35267032 VELLMZFMFYJAEU-QAPCUYQASA-N 413.971 2.341 0 40 HEAB Cc1ccccc1NC(=O)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC(C)(C)C)N(C2CC2)C(=O)[C@H]13 35314716 LZADWEVCNDFKDJ-HLSAHWISSA-N 423.513 2.161 0 40 HEAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1c(F)cccc1F 36398698 DWOHEOLIDUAGRZ-UHFFFAOYSA-N 409.458 2.051 0 40 HEAB COc1ccc(Nc2nc(-c3cnc(N4CCN(C)CC4)nc3C)cc(=O)[nH]2)cc1 39383761 UPOFKUUNYGBIFN-UHFFFAOYSA-N 407.478 2.039 0 40 HEAB COC(=O)c1ccc(N2CCCC2)c(NC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1 40039659 ANIQLZPKZPAYEH-HZPDHXFCSA-N 413.474 2.187 0 40 HEAB CC(C)[C@@H]1CCCN1C(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C 48286713 BJGCBHJMBNSECL-KRWDZBQOSA-N 406.552 2.403 0 40 HEAB COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)[C@@H]1Oc2ccccc2O[C@@H]1C 48325591 SLFZZYIYSVKAAT-JLTOFOAXSA-N 412.442 2.477 0 40 HEAB CS(=O)(=O)c1ccc2nc(N3CCN(C(=O)NC4CCCC4)CC3)sc2c1 62017479 MSUQBWADECAMAG-UHFFFAOYSA-N 408.549 2.474 0 40 HEAB CN1C[C@@H](C(=O)N2CCC[C@H](c3nnc(-c4nccc5ccccc45)o3)C2)CC1=O 72390122 AAKLQSYOGQVVPZ-HOTGVXAUSA-N 405.458 2.469 0 40 HEAB COC(=O)Cc1sc(NC(=O)Cn2ccc3c(OC)cccc32)nc1C(=O)OC 94993108 UVCNOFUBBPDSJC-UHFFFAOYSA-N 417.443 2.247 0 40 HEAB Cc1ccc([C@@H]2[C@@H](C(=O)N3CCN(Cc4ccccc4)CC3)OCC(=O)N2C)cc1 96182391 PXYFNZKUDUGGKM-PKTZIBPZSA-N 407.514 2.238 0 40 HEAB COc1ccc(NC(=O)C2=NO[C@]3(CCCN(S(=O)(=O)CC(C)C)C3)C2)cc1 96225177 HQAMHIYWFYPBIE-LJQANCHMSA-N 409.508 2.230 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102082146 NTTIJXLYWSCCKG-XDEUPDAGSA-N 408.454 2.243 0 40 HEAB O=C(NCCSCc1ccco1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 216358355 NZDVBAKLMKFNJV-UHFFFAOYSA-N 424.544 2.105 0 40 HEAB Cn1cc(S(=O)(=O)N2CCCN(C(=O)C3(c4cccs4)CCCC3)CC2)cn1 217968733 JLALZPRXMRKVLP-UHFFFAOYSA-N 422.576 2.217 0 40 HEAB COc1cccc(O[C@@H]2C[C@@H](NC(=O)c3ccc(C)nc3)[C@H](N3CCCC3)[C@H]2O)c1 257220863 DMMHULRMMDJAOU-CZYKHXBRSA-N 411.502 2.174 0 40 HEAB CS(=O)(=O)CCN1C(=O)CC[C@]12CCCN(c1ncnc3ccsc13)CC2 585100715 UPQSKZDNSRXLLD-SFHVURJKSA-N 408.549 2.087 0 40 HEAB CN(C)c1ccc(CC(=O)N2CCC3(CC2)CO[C@H](CN2CCC(O)CC2)C3)cc1 585105121 YQCQWGDNAWRPDU-QFIPXVFZSA-N 415.578 2.150 0 40 HEAB CC(C)(C)c1nccc(C[C@@H]2[C@@H](CO)[C@H](O)C[C@H]2NCc2ccc3c(c2)OCO3)n1 604382334 OKSDWBXRKAOEBB-NCXUSEDFSA-N 413.518 2.193 0 40 HEAB biogenic,in-vitro CC(C)n1cnc(S(=O)(=O)N2C[C@@H]3CN(c4nc5ccccc5n4C)C[C@@H]3C2)c1 1888913421 VWYMZYWLCHQZBE-IYBDPMFKSA-N 414.535 2.108 0 40 HEAB Cc1cc(C)n(-c2cc(N3CCN(c4ncnc5ncccc45)CC3)nc(C)n2)n1 2086889635 FPGSTKIVVSILNE-UHFFFAOYSA-N 401.478 2.252 0 40 HEAB COc1c(C)cccc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 805033 IUPADRKJGYWHSJ-UHFFFAOYSA-N 403.504 2.338 0 40 HEAB CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)C1 2624694 WLZZXROTYZJZBQ-OAHLLOKOSA-N 410.426 2.491 0 40 HEAB NC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(F)c(Cl)c3)cc2)C1 4848497 JFMRWFAFROKWNH-NSHDSACASA-N 405.813 2.335 0 40 HEAB COc1ccccc1CN(C)C(=O)CCNS(=O)(=O)c1ccc(C(C)=O)cc1 6857226 OUUIKSIHJUIBHO-UHFFFAOYSA-N 404.488 2.225 0 40 HEAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)NC2(CCCC2)C1=O 7287778 ICYLZHZDAWGLCA-UHFFFAOYSA-N 417.491 2.401 0 40 HEAB Cc1cc(C)c(NC(=O)CN(C)C(=O)CNC(=O)c2ccc3c(c2)OCO3)c(C)c1 8087165 QGIXKEVXPNNGOI-UHFFFAOYSA-N 411.458 2.167 0 40 HEAB Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)OCO3)c(=O)n(-c2ccccc2)n1C 9539928 DUKWMFHMCVPTLG-AWEZNQCLSA-N 423.425 2.397 0 40 HEAB Cc1ccc(N2C(=O)CC[C@H](C(=O)OCC(=O)NC(N)=O)[C@H]2c2cccs2)cc1 9603175 YHMXNVAQOJRWIT-KSSFIOAISA-N 415.471 2.279 0 40 HEAB COc1cc(NC(=O)COC(=O)c2ccc3c(c2)OCC(=O)N3)c(OC)cc1Cl 11064284 YQHLDJWYQLIGID-UHFFFAOYSA-N 420.805 2.484 0 40 HEAB CC1CCN(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1 11435578 GKXNQYUGQXTBPI-INIZCTEOSA-N 408.520 2.275 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)COc3ccc(F)cc3F)CC2)c1 12801514 HGPARKHCVZJNNW-UHFFFAOYSA-N 424.469 2.494 0 40 HEAB O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)NCCN1CCOCC1 13557468 XBZSUKWWSDICRT-UHFFFAOYSA-N 420.893 2.152 0 40 HEAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cn1 14797397 CAWYERDWUDQLTH-UHFFFAOYSA-N 411.430 2.408 0 40 HEAB CNC(=O)c1ccsc1NC(=O)[C@H]1CCCCN1S(=O)(=O)c1cccs1 16916912 UHLAYYGWJBHRQO-GFCCVEGCSA-N 413.546 2.351 0 40 HEAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(C(=O)c5ccco5)C4)nc32)cc1 18191356 YEWYWVBIWCJYOA-INIZCTEOSA-N 418.457 2.484 0 40 HEAB O=C([C@@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCC[C@@H](c2n[nH]c3nccnc23)C1 19335253 PCKGMYSTVNPDCY-ZIAGYGMSSA-N 408.437 2.251 0 40 HEAB Cn1cc2c(n1)[C@H](C(=O)NCc1ccccn1)CN(C(=O)CCc1ccc(F)cc1)C2 19696098 WTMKTKDTAFARCB-HXUWFJFHSA-N 421.476 2.329 0 40 HEAB COCCc1ncc(CN2CCO[C@]3(CC=CCN(Cc4ccccc4)C3=O)C2)cn1 19704398 GUMLWDAPYDZVMG-XMMPIXPASA-N 422.529 2.225 0 40 HEAB Cc1nc([C@H]2CCCN(C(=O)Cc3ccccc3)C2)ncc1C(=O)N1CCOCC1 19753575 APOVBLYLHNAPBE-IBGZPJMESA-N 408.502 2.206 0 40 HEAB COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1OC 20016879 XLTYZDDNKXJOEJ-QGZVFWFLSA-N 418.515 2.421 0 40 HEAB C[C@H]1C[C@H](C)CN(Cc2csc(NC(=O)Cn3nnc4ccccc4c3=O)n2)C1 22295861 KMUFFYDTCPJKBS-KBPBESRZSA-N 412.519 2.365 0 40 HEAB Cc1ccc(-n2nnnc2CN2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cc1 23134712 AJWXSHAQSZNDPW-UHFFFAOYSA-N 401.474 2.410 0 40 HEAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ncccn2)CC1 24607635 STXNOBAGGWXXFU-SFHVURJKSA-N 411.506 2.261 0 40 HEAB COc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3cc(Cl)ccc3OC)C2=O)cc1 32736632 WLZAAMPOEPJJJA-UHFFFAOYSA-N 417.805 2.291 0 40 HEAB CC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)c1 32777792 WHAWJVPARZHRGC-INIZCTEOSA-N 404.492 2.269 0 40 HEAB O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCC[C@@H]1c1nnc2ccccn12 32809075 UXHUQCOBDCZHKF-QGZVFWFLSA-N 411.487 2.247 0 40 HEAB C[C@@H](C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 35267972 VEHPPCWPQNMGJN-SFHVURJKSA-N 413.543 2.112 0 40 HEAB Cn1nc(CNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c(Cl)c1Cl 36614563 ICHHHCVSHYYCES-UHFFFAOYSA-N 403.291 2.332 0 40 HEAB CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)N1CCOCC1 39642055 GTYTYHICIWPSMP-LJQANCHMSA-N 404.507 2.141 0 40 HEAB Cc1ccccc1N(CC(=O)NC[C@@H](c1cccc(F)c1)N(C)C)S(C)(=O)=O 40162013 DPPYMHASGSIFAW-IBGZPJMESA-N 407.511 2.319 0 40 HEAB Cc1cc(N2CCN(C(=O)Nc3ccc(-n4cncn4)nc3)CC2)nc(C(C)C)n1 48133615 STPQSIXQRQNPOO-UHFFFAOYSA-N 407.482 2.238 0 40 HEAB COCCN(C)C[C@H]1CCCN1S(=O)(=O)c1ccc(OC)c(Br)c1 58306891 BNNLIOFONAPYEK-CYBMUJFWSA-N 421.357 2.189 0 40 HEAB Cc1nc(-c2cccc(F)c2)n(CC(=O)NCc2ccc(F)cc2)c(=O)c1CCO 67316798 QLVFNOHNNNBXAR-UHFFFAOYSA-N 413.424 2.348 0 40 HEAB CS[C@H]1CC[C@H](N(C)CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 78947791 ANJNLPORIAPWFC-WMZOPIPTSA-N 414.593 2.302 0 40 HEAB CCC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)NC1CCC(C)CC1)C2=O 89948246 FUCJERVCTISSSK-UHFFFAOYSA-N 407.511 2.115 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)NCCc2csc(-n3nc(C)cc3C)n2)cc1 90609406 PHTFXTMZWHPLTK-UHFFFAOYSA-N 420.516 2.253 0 40 HEAB COC(=O)c1nc(NC(=O)[C@@H](C)n2nnc3ccccc3c2=O)sc1CC(C)C 95477363 KTHFCYYVVOFYGA-LLVKDONJSA-N 415.475 2.433 0 40 HEAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@]1(CC(O)=N2)C(=O)Nc2ccc(F)cc21 95478461 ZSSKHBRDVTVDBG-LJQANCHMSA-N 404.365 2.216 0 40 HEAB Cc1cccc(CN2CCn3c(nn(Cc4noc(C5CCCCC5)n4)c3=O)C2=O)c1 98213108 ZLDIURUECGIRBT-UHFFFAOYSA-N 422.489 2.488 0 40 HEAB Cc1cc(C)n(CCC(=O)N2CCCC[C@@H]2c2cc3nc(C)c(C)c(O)n3n2)c(=O)n1 100146853 PRAYBZROCXUMNE-GOSISDBHSA-N 424.505 2.369 0 40 HEAB C[C@H](CCc1ccco1)NC(=O)CCC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 136530871 BSFBQYMNFJWFFA-FGTMMUONSA-N 411.502 2.305 0 40 HEAB biogenic Cn1cc([C@@H](C(=O)O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2cc(C(=O)O)ccc21 217545359 ZEBJXHVQVIIQRF-CGSMKXTHSA-N 421.453 2.283 0 40 HEAB O=S(=O)(NCc1ccnc(N2CCOCC2)n1)c1cc(Cl)ccc1Cl 224222224 ZQBVRRQLDCSGSO-UHFFFAOYSA-N 403.291 2.099 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)Cc2ccccc2)c1 225938109 IGWZLEZKXKDTNE-UHFFFAOYSA-N 415.559 2.268 0 40 HEAB CCCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2OC)[C@@H]2C(=O)N(CC)C(=O)[C@H]21 245230394 QNVKQTDEHSVIKW-FOUBCARRSA-N 402.491 2.453 0 40 HEAB COc1cccc(CC(=O)N2CC[C@@]3(COCC[C@H]3NC(=O)N3CCCC3)C2)c1 306138098 RPBYBXVWDNKFMP-KNQAVFIVSA-N 401.507 2.051 0 40 HEAB Cc1cc(OC2CCN(C(=O)CCn3cnc4ccccc4c3=O)CC2)nc(C)n1 390826859 CIYIJXLUNSLFRO-UHFFFAOYSA-N 407.474 2.263 0 40 HEAB C[C@H](Sc1nnc2c(=O)[nH]c3ccccc3n12)C(=O)c1ccc2c(c1)NC(=O)CO2 531408976 LDZNJDYEEYZUCQ-JTQLQIEISA-N 421.438 2.265 0 40 HEAB CC(C)c1ccc(S(=O)(=O)Nc2ccc(N[C@H]3CS(=O)(=O)C[C@H]3O)cc2)cc1 575421520 IURXTLLSSMKAEV-RBUKOAKNSA-N 424.544 2.181 0 40 HEAB C[C@@H](C(=O)NC[C@@H]1CCn2ncc(C(N)=O)c2C1)c1ccc(Br)cc1 577302915 FBWXTJUGZGCJBW-VXGBXAGGSA-N 405.296 2.227 0 40 HEAB C=CC(=O)N1CCC(C(=O)N2CCC(OC(=O)N(C)C)CC2)(c2ccccc2)CC1 1141485769 PUBLKOQDYZPAPE-UHFFFAOYSA-N 413.518 2.422 0 40 HEAB Cc1csc(-c2cccc(C(=O)NC[C@]3(CO)COCC4(CCC4)N3C)c2)n1 1645674237 SJVAEQWJCOYOTC-NRFANRHFSA-N 401.532 2.464 0 40 HEAB Cc1cc(CCC(=O)N2C[C@@H]3CN(c4ccc5nnc(C)n5n4)C[C@H]3C2)ccc1F 1888914708 AFHFAMXJUQSLFG-ROUUACIJSA-N 408.481 2.408 0 40 HEAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 7429613 NUKAIMIJPPKJPH-INIZCTEOSA-N 410.426 2.316 0 40 HEAB Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1 7671575 VUJFPDPCIBEMKB-UHFFFAOYSA-N 416.499 2.303 0 40 HEAB COc1cc(C(=O)OCC(=O)NC(=O)Nc2ccccc2F)cc2c1OCCO2 7939419 QUXGPQJITGHXPO-UHFFFAOYSA-N 404.350 2.111 0 40 HEAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)C1=O 8039131 XCJRWTMIKVSWIS-LBUQITIBSA-N 415.490 2.082 0 40 HEAB CC(C)(C)c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NC(=O)NC4CCCCC4)CO[C@H]23)n1 8297246 TXZBTQAOEUJHQI-CWLKWCNXSA-N 403.527 2.353 0 40 HEAB biogenic,in-vitro COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(NC(C)=O)cc2)cc1C 8336410 MYJWNUXDWPCLTR-UHFFFAOYSA-N 405.476 2.221 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(S(C)(=O)=O)nn3)cc2)cc1 9650546 QAMUIJQPBGYGFE-UHFFFAOYSA-N 419.484 2.357 0 40 HEAB COc1cccc2cc(-c3ccc(OCC(=O)N4CCN(C=O)CC4)cc3)c(=O)oc12 12407597 FJJZRHBYNIUGLS-UHFFFAOYSA-N 422.437 2.148 0 40 HEAB O=C(NC[C@H]1CCCO1)[C@@H](C(=O)c1ccc(Br)cc1)n1ccccc1=O 12469287 FXJXOFBLDIFFGX-NVXWUHKLSA-N 419.275 2.330 0 40 HEAB COc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1Cl 12531869 WISPFMUMSCIFSH-CHWSQXEVSA-N 408.838 2.006 0 40 HEAB Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)N(C)C[C@@H]1COc2ccccc2O1 12997685 CTQXETYBOQQQHI-MRXNPFEDSA-N 416.499 2.348 0 40 HEAB CN(Cc1ccccc1)c1nc2c(c(=O)n(Cc3ccccc3F)c(=O)n2C)n1C 13281900 OUVZHQIVHJPYOA-UHFFFAOYSA-N 407.449 2.258 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)CCc2ccccc2)cc1OC 16576308 FDLNOMFZCHIDEN-MRXNPFEDSA-N 420.531 2.462 0 40 HEAB COc1ccc(Cn2nnnc2CN2CCC(n3cnc4cccnc43)CC2)cc1 19556179 QZPMBSAWYKGKDK-UHFFFAOYSA-N 404.478 2.312 0 40 HEAB Cc1cc(C)n(C[C@@H](C)C(=O)N2CCC(c3ncccc3S(C)(=O)=O)CC2)n1 19573543 IULUJRKTULWELF-CQSZACIVSA-N 404.536 2.341 0 40 HEAB COCCNC(=O)c1sc2ccccc2c1[C@H]1CN(C(=O)c2cc[nH]n2)CCO1 19695775 NPVKWPIRECMZMB-OAHLLOKOSA-N 414.487 2.214 0 40 HEAB CCOC(=O)N1CCN(C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@@H](O)[C@@H]32)CC1 20411998 PGYFRFCVPWSCKX-YDICMARKSA-N 406.523 2.046 0 40 HEAB biogenic O=CN1CCN(C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)CC1 20461212 CHXCRMURNGISOH-UHFFFAOYSA-N 407.879 2.055 0 40 HEAB COc1ccc([C@@H](CNC(=O)C(=O)Nc2cc(C)ccc2C)N2CCN(C)CC2)cc1 22795485 KSFBDUOSDRVIMP-JOCHJYFZSA-N 424.545 2.355 0 40 HEAB CCc1noc(C)c1C(=O)OCC(=O)c1cc(C)n([C@H]2CCS(=O)(=O)C2)c1C 23266543 MPNUYNLXFPNAET-AWEZNQCLSA-N 408.476 2.363 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c1 24262146 PEJHNDBDHALXAM-HNNXBMFYSA-N 418.471 2.183 0 40 HEAB CCOc1ccccc1NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C 32946719 APVORLGKTSJVEB-UHFFFAOYSA-N 420.516 2.350 0 40 HEAB O=C(COc1ccccc1-c1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1 35338703 VRTXRVFRYKSKTM-UHFFFAOYSA-N 407.514 2.499 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(=O)n(Cc2cc(Cl)c3c(c2)OCCO3)c1 40039957 UXJZWLFLBPGIOH-UHFFFAOYSA-N 412.895 2.352 0 40 HEAB O=S(=O)(c1ccc(CN2CCN(CCOc3ccccc3)CC2)o1)N1CCCC1 40115552 ZXHZJWYOITUGRP-UHFFFAOYSA-N 419.547 2.261 0 40 HEAB CC(=O)NCc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc3n2CCCCC3)s1 48303645 JZWHFUOUJQOGER-HNNXBMFYSA-N 423.564 2.228 0 40 HEAB CCN(CC)C(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O 57504155 VSTGRKGGJRFGLY-UHFFFAOYSA-N 410.409 2.221 0 40 HEAB Cc1ccc(NC(=O)Cn2c(=O)n(C)c(=O)c3sc(N4CCCC4)nc32)cc1C 57520740 UOICEQAWORRQAN-UHFFFAOYSA-N 413.503 2.012 0 40 HEAB COc1ccc(-c2nc(C)cc(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)cc1 67198629 XXLOVCMQBKFMOH-UHFFFAOYSA-N 407.426 2.272 0 40 HEAB Cc1cccc(C(=O)N2CCCN(C(=O)Nc3ccc(-n4cncn4)nc3)CC2)c1 69946872 INMRPNLSGVHIJM-UHFFFAOYSA-N 405.462 2.351 0 40 HEAB COc1ccc(OC)c(NC(=O)CNC(=O)N2CCN(c3ccc(F)cc3)CC2)c1 71284776 LLNMQBOECBNOHK-UHFFFAOYSA-N 416.453 2.313 0 40 HEAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1cc2ccccn2c1 72283599 KYYPLSSOJULPCM-UHFFFAOYSA-N 403.435 2.352 0 40 HEAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc2)CC1 95392683 NVFQDJWSWOSAIM-UHFFFAOYSA-N 412.515 2.285 0 40 HEAB CCOC(=O)[C@]12CCCN(C(=O)c3cnccn3)C[C@H]1CN(Cc1cccc(C)n1)C2 96056091 KNAMOATXEQFDRG-JPYJTQIMSA-N 423.517 2.098 0 40 HEAB COC(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)nc2ccccn2c1=O 96115918 OFXOCWMTLIZTLN-ZDUSSCGKSA-N 414.414 2.121 0 40 HEAB biogenic COC(=O)c1nc(NC(=O)Cn2nc(-c3ccccc3F)ccc2=O)sc1C 96118562 IZEOCJAXOAAONW-UHFFFAOYSA-N 402.407 2.240 0 40 HEAB O=C(NCCc1ccccc1)N1CC[C@@H]2NS(=O)(=O)c3ccccc3O[C@H]2CC1 96145680 JAFBIAHXCGYOTN-ROUUACIJSA-N 415.515 2.143 0 40 HEAB CS(=O)(=O)N(Cc1ccc(Sc2ccccc2)o1)[C@H]1CCS(=O)(=O)C1 96346239 ZLDULKBOQJCZJH-ZDUSSCGKSA-N 401.531 2.380 0 40 HEAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccccc3O[C@H](C)C(=O)O)C2=O)o1 108221030 JXUXKOQVMARGDQ-RLIURORJSA-N 414.370 2.011 0 40 HEAB CCc1ccc(OCCNC(=O)CN(c2ccccc2OC)S(C)(=O)=O)cc1 223821009 RIVXNDSQNWWNIA-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB O=C(NCCCN1CCCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225534131 UBBDHIGZZBIPAF-KRWDZBQOSA-N 411.543 2.219 0 40 HEAB O=C1CCCN1Cc1cn(C2CN(C(=O)c3csc(-c4ccccc4)n3)C2)nn1 225632578 RCQYDIKSFDOOCP-UHFFFAOYSA-N 408.487 2.221 0 40 HEAB COC(C)(C)C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(N)=O)C1 257291296 QGJZKVJYXREDJQ-WFASDCNBSA-N 413.312 2.345 0 40 HEAB COC[C@H](C)NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(C)cc1 408624317 SHSOSVWTVFIEQM-INIZCTEOSA-N 408.495 2.476 0 40 HEAB C[C@H](NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1 408703773 GYBJKHQZMLYBDN-GJZGRUSLSA-N 404.488 2.490 0 40 HEAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)NCCOC)C2=O)c(C)cc1OC 409216743 LCTAEKYOSCWYSW-YBEGLDIGSA-N 408.476 2.201 0 40 HEAB Cc1noc(C)c1C(=O)N1CCC2(CC1)NC(=O)[C@@H]1CN(CC3CCCC3)C[C@@H]12 585106333 WJUDAEAGQSFMTG-MSOLQXFVSA-N 400.523 2.134 0 40 HEAB Cc1nc(N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc(C(F)(F)F)n1 585149454 TVWHDWJLRBWTIP-UHFFFAOYSA-N 407.462 2.047 0 40 HEAB O=C(Cc1ccccc1)N1CC[C@](O)(CNCc2ccc(C(F)(F)F)cc2)[C@@H](O)C1 585286257 YEZUIYPCBZMCFJ-FPOVZHCZSA-N 422.447 2.362 0 40 HEAB CCOc1ccc(S(=O)(=O)N2C[C@@H]3CN(c4cc(C)ncn4)C[C@H]3C2)cc1C 1775974963 YTDXXFHPFYJZLW-IRXDYDNUSA-N 402.520 2.249 0 40 HEAB CCOC(=O)c1ccc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1 679618 OBYYLSDNQLNSNV-UHFFFAOYSA-N 406.402 2.484 0 40 HEAB COc1cc(-c2c3c(cc4c2OCO4)C[C@H](O)[C@@H](C(=O)O)C3)cc(OC)c1OC 5052071 GLTBATVMNDRSDE-KBPBESRZSA-N 402.399 2.268 0 40 HEAB O=S(=O)(Nc1ccc2cn[nH]c2c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 7050485 HGBHNXVIKRIXBZ-UHFFFAOYSA-N 406.489 2.148 0 40 HEAB COc1ccc(OC)c(NC(=O)COC(=O)CCC(=O)NCc2ccccc2)c1 8433580 AJEJIXKOCLSLDG-UHFFFAOYSA-N 400.431 2.282 0 40 HEAB CN(C)S(=O)(=O)c1cccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1 8749661 KMFCAAZSKNFJLK-HNNXBMFYSA-N 407.517 2.242 0 40 HEAB COc1ccc(CCNC(=O)NC[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1 9065707 YFIYZUMJMSGUBG-INIZCTEOSA-N 411.458 2.319 0 40 HEAB O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NC1CCCCCC1 9575922 UPSQLSRCLYJPEV-INIZCTEOSA-N 401.463 2.455 0 40 HEAB O=C(N[C@@H]1CCOc2ccccc21)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 10219200 XMDZAUSLTROEMQ-VQIMIIECSA-N 416.499 2.398 0 40 HEAB CCCCN(C(=O)CCc1ccc2c(c1)OCO2)c1c(N)n(CCC)c(=O)[nH]c1=O 10445645 COLRPTHMJDIDNU-UHFFFAOYSA-N 416.478 2.023 0 40 HEAB COc1cc(OC)cc([C@H](NS(=O)(=O)c2c(C)noc2C)c2nccn2C)c1 10748589 ZTAOLLYKYCAWLH-INIZCTEOSA-N 406.464 2.110 0 40 HEAB CC(=O)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)cc1 11858099 CSVNICGGOFLXEE-UHFFFAOYSA-N 422.484 2.065 0 40 HEAB O=C(CN1C(=O)N2CCCN=C2c2ccccc21)NC[C@@H]1COc2ccccc2O1 12142804 FVGNYFSTSDZOOQ-OAHLLOKOSA-N 406.442 2.035 0 40 HEAB O=C1NC2(CCCC2)C(=O)N1CCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 12809808 KABXLZPEQSZZGQ-INIZCTEOSA-N 413.474 2.376 0 40 HEAB CC(C)CCNC(=O)NC(=O)CNC(=O)c1cc(Cl)c(Cl)cc1C(=O)O 12925314 KWUSIRIYSFWROK-UHFFFAOYSA-N 404.250 2.293 0 40 HEAB COc1ccc(CC(=O)N2CCN(CC(=O)Nc3ccc(C)cc3)CC2)c(OC)c1 12989730 QSQYXJPBNVSDIJ-UHFFFAOYSA-N 411.502 2.338 0 40 HEAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1 13720036 MWVLYVJRWKXBFZ-UHFFFAOYSA-N 422.528 2.210 0 40 HEAB O=C(CN1CCN(C(=O)CCCc2ccc(Br)s2)CC1)NC1CC1 14237713 SYPBCYSQYNGDTC-UHFFFAOYSA-N 414.369 2.256 0 40 HEAB O=c1[nH]c(CN(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)nc2sc3c(c12)CCC3 14323155 VDTUGLOSGZXDOX-GFCCVEGCSA-N 419.528 2.256 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 15605265 UKFHGADUWJXADM-SFHVURJKSA-N 416.503 2.496 0 40 HEAB CC(=O)c1ccc(N2CCN(CN3C(=O)N[C@H](Cc4ccccc4)C3=O)CC2)cc1 16347249 VOQQMNRPGKUHRH-OAQYLSRUSA-N 406.486 2.132 0 40 HEAB Cc1ccc(Cn2c(=O)c3c(nc(N(C)Cc4ccccc4)n3C)n(C)c2=O)cc1 16839512 MTSVHVYJKOYLNQ-UHFFFAOYSA-N 403.486 2.427 0 40 HEAB Cc1cc(-c2cnc(N(C)CCN(C)C)nc2-c2ccc(N3CCOCC3)nc2)on1 19123954 CXRQLMXALVWRSP-UHFFFAOYSA-N 423.521 2.336 0 40 HEAB COc1cccc(-n2ccn(CC(=O)Nc3cc(Cl)ccc3OC)c(=O)c2=O)c1 20489006 RNJJPWSOYFMDGX-UHFFFAOYSA-N 415.833 2.309 0 40 HEAB COc1ccccc1N1C[C@H](C(=O)NCCNC(=O)CC2CCCCC2)CC1=O 20736310 DENBCSGVAXZXJU-QGZVFWFLSA-N 401.507 2.251 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)NCc3ccc(Cl)cc3)CC2)C1 23369273 SLRFGBXWBGTYND-HDICACEKSA-N 420.985 2.078 0 40 HEAB COCCn1nnnc1[C@@H](c1ccccn1)N1CCN(c2cc(C)ccc2C)CC1 26438957 UQHRYWRCUSWWEN-OAQYLSRUSA-N 407.522 2.243 0 40 HEAB O=C(NCC(=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)c1ccco1 29284769 VPNWVPRIFVOCTI-UHFFFAOYSA-N 411.380 2.252 0 40 HEAB O=C(CNC(=O)c1ccccc1Br)NCCN1CCc2ccccc2C1 31338761 FXNQXIQBMSLCAO-UHFFFAOYSA-N 416.319 2.353 0 40 HEAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCc1ccc(CN2CCc3ccccc32)cc1 31818845 TXLYTNQERBUKLQ-UHFFFAOYSA-N 418.497 2.183 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@H](CCSC)NC(=O)c2ccccc2OC)CC1 32998167 VLGMPSSZRLUOGI-KRWDZBQOSA-N 422.547 2.348 0 40 HEAB COc1ccccc1N1CCN(Cc2cc(=O)c(OCC(=O)OC(C)C)co2)CC1 36365553 DBZBWUUDEXFEFC-UHFFFAOYSA-N 416.474 2.301 0 40 HEAB COC(=O)c1ccc(C)c(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 38851909 IWPSXBZBLRGNIS-SFHVURJKSA-N 418.471 2.256 0 40 HEAB Cc1ccc(-c2nc(C(=O)N3CCC(C(=O)N4CCC[C@@H]4C(N)=O)CC3)cs2)o1 40151683 CRUKEDDTJQRTIB-OAHLLOKOSA-N 416.503 2.040 0 40 HEAB CC1CCN(C(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)CC1 48990844 QQDXMGCPJATYBB-UHFFFAOYSA-N 412.562 2.304 0 40 HEAB C[C@@H]1CCCN(CCNC(=O)C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)C1 57993881 OSOLNDXXEHPFGO-MRXNPFEDSA-N 421.563 2.190 0 40 HEAB O=C(COC(=O)c1c(O)cc(F)cc1F)NC(=O)c1ccc(OC(F)F)cc1 58026525 RDKVKYHBYVICTE-UHFFFAOYSA-N 401.268 2.385 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2C[C@H]3CCC[C@](O)(c4cccnc4)[C@@H]3C2)cc1 72342975 CRZSZIYXBOGNHY-HBGVWJBISA-N 415.515 2.348 0 40 HEAB CC(=O)O[C@@H]1C[C@@H](c2nc(-c3cnccn3)no2)N(Cc2ccc(C(=O)O)cc2)C1 77261628 PKGMLTALMLGMGE-WBVHZDCISA-N 409.402 2.104 0 40 HEAB biogenic,in-vitro O=C(Nc1ccc(I)cc1)N1CCC[C@H](N2CCNC2=O)C1 95469269 BKPMFYZEPCIAHA-ZDUSSCGKSA-N 414.247 2.313 0 40 HEAB COc1cccc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@@H]2C(C)=O)c1 103089437 LQJZWAHPFFJHKO-CZIBOCEUSA-N 420.490 2.284 0 40 HEAB Cc1ccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)c(C)c1 224389529 AJFZJSGSJGZYCF-LJQANCHMSA-N 404.488 2.026 0 40 HEAB COC(=O)[C@@H]1c2sc(=O)[nH]c2S[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 245225769 NENBHCDKYAJCPI-QXEWZRGKSA-N 410.860 2.010 0 40 HEAB Cc1ccc2c(c1)C(=O)C[C@]1(CCC(=O)N([C@H](C)C(=O)NC[C@H]3CCCO3)CC1)O2 248331124 GTZFMRUGBFMQEJ-SEPYTNNBSA-N 414.502 2.395 0 40 HEAB CN(C)C(=O)CN1C(=O)C2(CCN(C(=O)c3cccc(F)c3)CC2)c2ccccc21 585105125 YSZYRKPLJRIGDP-UHFFFAOYSA-N 409.461 2.435 0 40 HEAB Cc1nc(C(=O)N2CCc3nc(C(=O)NCc4cccs4)n(C)c3CC2)cs1 1565556153 OPBVTMNSMAVPJM-UHFFFAOYSA-N 415.544 2.418 0 40 HEAB Cc1cc(C)n(-c2ccc(=O)n(C3CCN(c4ncnc5cnccc45)CC3)n2)n1 1775969808 LSVQNBVQEWGGLG-UHFFFAOYSA-N 402.462 2.226 0 40 HEAB COCCn1cnc2c(N3C[C@@H]4CN(C(=O)Nc5ccccc5C)C[C@H]4C3)ncnc21 1888930651 TWMSLEZLKXUYST-IAGOWNOFSA-N 421.505 2.381 0 40 HEAB Cc1cc(C)n(-c2ccc(N3CCN(Cc4nnc(C(F)(F)F)o4)CC3)nn2)n1 2087146134 SKFHXYMLIKQUOM-UHFFFAOYSA-N 408.388 2.003 0 40 HEAB CCOc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3360476 XELRLSUCYLQBOF-UHFFFAOYSA-N 404.488 2.367 0 40 HEAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCCO3)cc1 4502909 YLNAPVSHPHZPTI-UHFFFAOYSA-N 406.460 2.116 0 40 HEAB C[C@H]1C[C@@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)C1 4930037 HTSCBTZKVJGAOL-GASCZTMLSA-N 413.497 2.099 0 40 HEAB CC(C)CN(C(=O)CN1CCCCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 6598432 FHUMTPAKAQDFGR-UHFFFAOYSA-N 407.559 2.030 0 40 HEAB CCCn1c(N)c(C(=O)CSc2ncnc3sc(CC)cc23)c(=O)n(C)c1=O 8127835 URKABOVMIAFCKN-UHFFFAOYSA-N 419.532 2.081 0 40 HEAB COc1cc(C(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)ccc1OC(F)F 8923284 INFIZLFJLJXDJU-SNVBAGLBSA-N 400.403 2.435 0 40 HEAB Nc1nc(CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)nc(Nc2ccccc2)n1 9336569 ZCINQMUOUHKFDI-JOCHJYFZSA-N 415.457 2.481 0 40 HEAB O=C(Nc1ccnn1Cc1ccccn1)c1cccc(S(=O)(=O)N2CCCC2)c1 9466121 IKFQAZXIBBFONE-UHFFFAOYSA-N 411.487 2.363 0 40 HEAB O=C(N[C@@H]1CCOc2ccccc21)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 9549084 OMLDBAJUVZIJGM-QFBILLFUSA-N 416.499 2.398 0 40 HEAB O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NCCN1C(=O)CSC1=O 9712125 AXMRCRDZHLLDCL-SNAWJCMRSA-N 416.377 2.073 0 40 HEAB CCn1c(=O)n(CCC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccccc21 10993031 AOSRJLYBSVNZSI-HNNXBMFYSA-N 415.515 2.494 0 40 HEAB Cc1ccc(S(N)(=O)=O)cc1C(=O)NCc1ccc(NC(=O)c2ccco2)cc1 11535222 YNYFUPHQAVRYHQ-UHFFFAOYSA-N 413.455 2.418 0 40 HEAB CCn1ncc(Cl)c1C(=O)N[C@H]1C[C@H]2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]12 12236377 LAEACYVOZODBSS-XOKHGSTOSA-N 422.938 2.446 0 40 HEAB COc1ccc2c(c1)c(C(=O)N1CCN(c3ncnc4[nH]cnc34)CC1)c(C)n2C 12323607 ZSPCEADWLASSSQ-UHFFFAOYSA-N 405.462 2.124 0 40 HEAB Cn1ccnc1[C@H](NC(=O)CCN1C(=O)c2ccccc2C1=O)c1ccc(F)cc1 12627595 NKHGXEJWSFQZEL-LJQANCHMSA-N 406.417 2.451 0 40 HEAB CCOC(=O)C(NC(=O)COc1ccc(Cl)cc1Br)C(=O)OCC 12765685 SOROWTQGEKPBKK-UHFFFAOYSA-N 422.659 2.092 0 40 HEAB O=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)NC[C@H]1COc2ccccc2O1 13015753 ZAMHCKWEBLWWEI-MZEUMTGBSA-N 414.483 2.196 0 40 HEAB CC[C@H](C)N1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 13574004 HLDAZIGKCCKODR-OPKBTAHXSA-N 403.482 2.448 0 40 HEAB CN(c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1)S(=O)(=O)c1ccccc1 13584666 BMDGJNXWXBEIRF-SFHVURJKSA-N 404.488 2.186 0 40 HEAB CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C(=O)NC)cc2)C1=O 14094872 HEJNJTROGLCMTE-QFIPXVFZSA-N 408.458 2.232 0 40 HEAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCN(CC(=O)NC2CC2)CC1 14113320 GUOKQCZALWFAFV-UHFFFAOYSA-N 402.495 2.294 0 40 HEAB Cc1nc([C@@H]2CCCN(C(=O)c3ccc(S(N)(=O)=O)cc3)C2)c2sccn12 19240761 KMHZEMFXZMLZSM-CQSZACIVSA-N 404.517 2.371 0 40 HEAB COc1ccc(-c2cc3nc([C@H](C)NC(=O)[C@H]4CC(=O)OC4(C)C)nn3cn2)cc1 19574371 UQCKRWSHNNAVLV-SWLSCSKDSA-N 409.446 2.319 0 40 HEAB COCCNC(=O)c1ccc(C2CCN(C(=O)Cc3csc(C)n3)CC2)nc1 19754453 XEOKZHNEHWWSOJ-UHFFFAOYSA-N 402.520 2.171 0 40 HEAB O=C(NCCCn1ccnc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20455276 TWMAXONKEZHITL-FQEVSTJZSA-N 418.563 2.064 0 40 HEAB CCCNC(=O)NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 21762900 MPJZFLUSBIZNMQ-UHFFFAOYSA-N 416.400 2.096 0 40 HEAB Cc1ccc(Cn2ccs/c2=N\C(=O)Cc2c(C)nc3nc(N)nn3c2C)cc1 22899963 MRWCPLLYJNMNFQ-ATJXCDBQSA-N 407.503 2.213 0 40 HEAB Cc1oc2ncn(C)c(=O)c2c1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 23549234 ZFMDDSGOMKECMN-UHFFFAOYSA-N 400.866 2.446 0 40 HEAB O=C(NCC(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1)c1ccccc1 23642541 JRKGZVVUYNKKDD-UHFFFAOYSA-N 401.894 2.293 0 40 HEAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)nc2ccccc12 23757634 IVFJESGHNVEWOP-UHFFFAOYSA-N 418.906 2.083 0 40 HEAB Cc1cc2nc(N3CCN(c4nnnn4-c4ccccc4)CC3)c3ccccc3n2n1 30520561 AVXLJTSUQYADIJ-UHFFFAOYSA-N 411.473 2.493 0 40 HEAB Cc1nn(C)c2ncc(C(=O)N3CCN(Cc4ccc5c(c4)OCCO5)CC3)cc12 32237583 IAMQZYZDWOUTBW-UHFFFAOYSA-N 407.474 2.006 0 40 HEAB COc1cc(NS(=O)(=O)c2cc(F)ccc2F)c(C(=O)N(C)C)cc1OC 32824851 SQTICCUDKQLPKN-UHFFFAOYSA-N 400.403 2.485 0 40 HEAB O=C(NCc1cccnc1)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1 33325361 GVJHYHCWWXLMAQ-CQSZACIVSA-N 402.501 2.296 0 40 HEAB COC(=O)c1cn([C@@H]2CCCC[C@@H]2NS(=O)(=O)c2ccc3c(c2)CCCC3)nn1 40152912 KPNDPNLUCDUKEP-PKOBYXMFSA-N 418.519 2.406 0 40 HEAB COC(=O)c1ccc(C)c(S(=O)(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c1 44770933 BTRUXZADCGBCBI-ZDUSSCGKSA-N 411.501 2.225 0 40 HEAB CCN(C[C@H]1COc2ccccc2O1)C(=O)NCc1ccc(S(C)(=O)=O)cc1 46922290 HESVFKAGUUVNAK-INIZCTEOSA-N 404.488 2.462 0 40 HEAB O=C(Nc1ccc2c(ccn2CCN2CCOCC2)c1)[C@H]1CC(=O)N(CC2CC2)C1 51420103 GNFIYMBJKXDTOO-IBGZPJMESA-N 410.518 2.171 0 40 HEAB COC(=O)C[C@@H](NS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O)c1ccc(C)cc1 52781339 ASDVQHDCGXWXAX-LJQANCHMSA-N 416.499 2.487 0 40 HEAB CS(=O)(=O)N1CCc2cc(C(=O)Cn3nc(-c4cccs4)ccc3=O)ccc21 61718206 XWXSHQMVOFLQRW-UHFFFAOYSA-N 415.496 2.177 0 40 HEAB Cc1cnc(C(=O)N2CCC[C@@H]2CN2Cc3ccccc3OC[C@@H]2CN(C)C)cn1 72394957 XISZDQYKCTYDHA-UXHICEINSA-N 409.534 2.214 0 40 HEAB COc1cccc(CNC(=O)Nc2cc(C3CC3)nn2[C@H]2CCS(=O)(=O)C2)c1 79015055 NPYZVPQDJGKEAK-HNNXBMFYSA-N 404.492 2.450 0 40 HEAB O=C(Nc1csc(-c2ccccn2)n1)N1CCC[C@@H](C(=O)N2CCOCC2)C1 95466982 RZXKOPQKCHVIAF-CQSZACIVSA-N 401.492 2.308 0 40 HEAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCCCC(=O)c1ccc(F)cc1 95945567 SMTOCEVUKDYSRA-CYBMUJFWSA-N 418.446 2.459 0 40 HEAB O=C(c1ccccc1)N1CCC[C@H](S(=O)(=O)N2CCC(n3cccn3)CC2)C1 96000077 GOKCDAJDCVGIAI-IBGZPJMESA-N 402.520 2.155 0 40 HEAB CCc1ccc(C(=O)N2CCC[C@]3(C(=O)N(C)C)CN(c4ncccn4)C[C@@H]3C2)cc1 96251208 COFULIJNGHBBDF-RDPSFJRHSA-N 421.545 2.486 0 40 HEAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccccc1F)C(=O)N1[C@@H](C)CCC[C@@H]1C 103441938 OANDLCWUFZXDSF-KKUMJFAQSA-N 414.499 2.215 0 40 HEAB COc1ccc(CCC(=O)NCCn2nc(-c3cccnc3)n(C3CC3)c2=O)cc1 206637799 GYWDSPBHUJNBRY-UHFFFAOYSA-N 407.474 2.199 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)ccc1OC 225000349 DOLXKDZCRHDJAY-UHFFFAOYSA-N 419.503 2.082 0 40 HEAB CN(C(=O)[C@@H]1[C@@H]2CC[C@]3(CC(=O)c4ccccc4O3)[C@H]21)[C@]1(C)CCS(=O)(=O)C1 253598511 NRRDPSGDCLAVBG-RUXLODGWSA-N 403.500 2.082 0 40 HEAB Cc1cncc(C(=O)N2C[C@H]3Cn4c(nnc4C(=O)Nc4ccccc4)C[C@H]3C2)c1 306126637 FAQTXXFCWXOPKV-IRXDYDNUSA-N 402.458 2.178 0 40 HEAB Cc1cccc(CN2C[C@H]3Cc4nnc(C(=O)NCc5ccccc5)n4C[C@@H]3C2)n1 306127356 FWRSIHHKEGEYJR-MOPGFXCFSA-N 402.502 2.216 0 40 HEAB COC(=O)c1ccccc1NC(=O)[C@@H](C)NS(=O)(=O)c1cc(C)ccc1OC 408550877 FXXPDQMFUVPIJJ-CYBMUJFWSA-N 406.460 2.096 0 40 HEAB CCc1cccc(CC)c1NC(=O)COC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408660296 NMWJMAUTELIPCE-XAMWDVODSA-N 412.486 2.324 0 40 HEAB CCN(CC)C(=O)CSC(Nc1cccc(C)c1)=C1C(=O)N(C)C(=O)N(C)C1=O 409378130 MHTKAHSLDWFGFB-UHFFFAOYSA-N 418.519 2.271 0 40 HEAB NC(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)CCc2ccccc2)CCO1 585285402 YEKUWXLSRMKIQH-QFIPXVFZSA-N 400.450 2.310 0 40 HEAB C[C@H](COCC1CCCCC1)NC(=O)[C@@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F 1178401301 SHXFCMKYSLBHBZ-PBEJRMEISA-N 420.525 2.432 0 40 HEAB O=C(NCCN1CCNC1=O)NCC1(c2ccc(Br)s2)CCC1 1686425423 BTQFAJVQVOHPMH-UHFFFAOYSA-N 401.330 2.257 0 40 HEAB O=C1C[C@H](Cn2cc(Cn3cnc4ccccc4c3=O)nn2)CN1Cc1ccccc1 2087110376 XXMCMOMIMNBWJR-SFHVURJKSA-N 414.469 2.085 0 40 HEAB Cn1c(N2CCN(c3ccc(NC(=O)C4CC4)nc3)CC2)nc2ccccc2c1=O 2298082370 PFEAKLQBEFJIDO-UHFFFAOYSA-N 404.474 2.004 0 40 HEAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)[C@H](C)N1CCC2(CC1)OCCO2 2395304 LXLVCOFSXIDKLU-ZDUSSCGKSA-N 417.462 2.129 0 40 HEAB CCOCCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 3351236 IEKORJRAJCLWSR-KBPBESRZSA-N 418.943 2.294 0 40 HEAB COc1cc(C(=O)NCCNC(=O)c2cc(OC)c(C)c(OC)c2)cc(OC)c1C 3356559 QRECKOWMQOPNTG-UHFFFAOYSA-N 416.474 2.498 0 40 HEAB Cc1ccc(N(CC(N)=O)[C@@H]2SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)cc1 4574609 ZMEXYPHYNNHILJ-GOSISDBHSA-N 413.455 2.207 0 40 HEAB CCN1CCc2c(sc(NC(=O)c3ccccc3S(=O)(=O)CC)c2C(N)=O)C1 4585753 OQLXDKOSXBNKKV-UHFFFAOYSA-N 421.544 2.271 0 40 HEAB CN(C)c1nc(N(C)C)n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2n1 5146195 PEWIGMYVRPBSMN-UHFFFAOYSA-N 406.903 2.036 0 40 HEAB COc1ccc(/C=C/c2nc(-c3ccccc3O)n(S(=O)(=O)N(C)C)n2)cc1 5274343 FFRFLJYSDXORMK-JLHYYAGUSA-N 400.460 2.484 0 40 HEAB Nn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1cccc(F)c1 5505707 DSBLFLMLXVAPTH-QGZVFWFLSA-N 413.478 2.490 0 40 HEAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1ccc(Cl)cc1F 6540307 PWQVJTQWDALOQK-UHFFFAOYSA-N 413.858 2.064 0 40 HEAB Cc1c(C(=O)O)sc2nc(SCC(=O)NCCc3ccccc3)[nH]c(=O)c12 7738212 HNFHUEKWRVYJKJ-UHFFFAOYSA-N 403.485 2.442 0 40 HEAB Cc1cn2c(=O)c(S(=O)(=O)Nc3ccc(N4CCOCC4)cc3)c(C)nc2s1 8589464 DLVZRQQIQGNYON-UHFFFAOYSA-N 420.516 2.010 0 40 HEAB COc1ccc2c(c1)CCC[C@]21NC(=O)N([C@H](C)C(=O)NCc2ccccc2)C1=O 8727679 ZWLWCUJVTNTBPS-CMJOXMDJSA-N 407.470 2.484 0 40 HEAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)N2CCC2)cc1 8749119 HYDIBFDUOVTOAM-MRXNPFEDSA-N 400.504 2.345 0 40 HEAB CC(=O)N1CCc2ccccc2[C@@H]1c1c(O)[nH]c(=O)n(-c2ccc(C)c(C)c2)c1=O 8914187 NDFYIIARXUWNHJ-HXUWFJFHSA-N 405.454 2.342 0 40 HEAB CCOc1ccc(-n2nnnc2CNC(=O)NCc2ccc(OC)c(OC)c2)cc1 9615431 DZIRPEDKSBEKGW-UHFFFAOYSA-N 412.450 2.078 0 40 HEAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCCCN1CCCC1)S(C)(=O)=O 10450174 XQNKJXOVMISBOQ-OAHLLOKOSA-N 401.960 2.405 0 40 HEAB NS(=O)(=O)c1ccc(CNC(=O)Cc2cnc(-c3ccccc3F)s2)cc1 12390448 LIBZHYKDOBXDDP-UHFFFAOYSA-N 405.476 2.456 0 40 HEAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O[C@@H](C)C(=O)N(C)C1CCCCC1 12811161 DPWDQTVLBQBFRT-KBPBESRZSA-N 414.499 2.215 0 40 HEAB O=C(Nc1ccc(SC(F)F)cc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 12908184 LDVCHIUGTHRMQE-NSHDSACASA-N 417.459 2.105 0 40 HEAB O=C(NCc1nnc2ccccn12)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1 14170819 MGAXKXUKPJXRSE-KRWDZBQOSA-N 401.426 2.206 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 18089199 OZGRIFXWMXZPGA-IYBDPMFKSA-N 410.536 2.378 0 40 HEAB COCCNC(=O)c1sc2ccccc2c1[C@@H]1CN(C(=O)c2cc[nH]n2)CCO1 19695774 NPVKWPIRECMZMB-HNNXBMFYSA-N 414.487 2.214 0 40 HEAB CS(=O)(=O)N1CCC[C@H](c2ccc(C(=O)N(Cc3ccccn3)C3CC3)cn2)C1 19705990 SHJUHXIPOTXSMA-KRWDZBQOSA-N 414.531 2.420 0 40 HEAB CCOC(=O)c1c(NC(=O)CN2C[C@H](C)O[C@@H](C)C2)c2cc(OC)ccc2n1C 20479028 NDVNDNYZNWHGTK-KBPBESRZSA-N 403.479 2.411 0 40 HEAB O=C(NC1CCN([C@@H]2CC(=O)N(CCc3ccccc3)C2=O)CC1)c1ccc(F)cc1 22145835 PFYYEXZDWSBOCQ-OAQYLSRUSA-N 423.488 2.390 0 40 HEAB CCOCCCNC(=O)COc1ccc(Cl)cc1S(=O)(=O)N(CC)CC 22248925 IKPXWVPGSKLECT-UHFFFAOYSA-N 406.932 2.292 0 40 HEAB COc1ccccc1[C@H](c1sc2nc(C)nn2c1O)N1CCC(C(N)=O)CC1 22627585 TUCYVFYGJLJDJH-OAHLLOKOSA-N 401.492 2.100 0 40 HEAB Cc1ccc(NC(=O)NC(=O)[C@H](C)Sc2nnnn2C[C@@H]2CCCO2)c(C)c1 22764203 ZDPLUCQSTTWTTD-KBPBESRZSA-N 404.496 2.298 0 40 HEAB Cc1nc(C)c(CCC(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)c(=O)[nH]1 24682420 TXIMRTHILXYWIZ-UHFFFAOYSA-N 410.455 2.285 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C(=O)N(C)C)c1ccccc1 24832344 LGSBSFLGMRMYCH-RTBURBONSA-N 418.515 2.362 0 40 HEAB CN(CC(=O)NCc1ccccc1CN1CCCC1)S(=O)(=O)c1ccccc1 25073359 ROQPMXKLTXQWMX-UHFFFAOYSA-N 401.532 2.219 0 40 HEAB CCn1nc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)N(C)C)c2ccccc2c1=O 25214640 IODMPQFKQKFMDQ-UHFFFAOYSA-N 424.457 2.388 0 40 HEAB Cn1c(Cl)cnc1CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 25562064 AZVKGEDXNAIMKR-UHFFFAOYSA-N 408.955 2.459 0 40 HEAB C[C@H]1CN(S(=O)(=O)CCNC(=O)C2(c3cccc(Cl)c3)CCC2)C[C@@H](C)O1 29185622 KEWWZAQFWLXLDT-GASCZTMLSA-N 414.955 2.317 0 40 HEAB COc1ccc(NC(=O)c2ccc(Br)c(S(N)(=O)=O)c2)cc1OC 31548291 VPEBJQGLXIOSIV-UHFFFAOYSA-N 415.265 2.366 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1OC 32440708 YZIPHRVQHNFGTR-QGZVFWFLSA-N 419.547 2.193 0 40 HEAB CCNC(=O)CN1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1 32769455 WKDGYXKOLFANQS-UHFFFAOYSA-N 417.513 2.433 0 40 HEAB COc1ccc(S(=O)(=O)NCCNC(=O)N(C)Cc2ccc(Cl)cc2)cc1 32803109 MFQSELHKOIYNMP-UHFFFAOYSA-N 411.911 2.469 0 40 HEAB O=C(c1cnn(Cc2ccccc2)c1)N1CCN(Cc2nnc3n2CCCCC3)CC1 32871437 NJRLEKWEGQKBJC-UHFFFAOYSA-N 419.533 2.207 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(=O)n(Cc2csc(-c3ccccn3)n2)c1 32892743 KAZLMUBJUBCSBO-UHFFFAOYSA-N 404.517 2.446 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)CC2)cc1 36511733 NGKUHPFAJFBHOJ-CMKODMSKSA-N 407.580 2.242 0 40 HEAB CS(=O)(=O)N1CCc2ccc(NC(=O)c3ccccc3CN3CCOCC3)cc21 36752460 RSLBHEFBTWGKTF-UHFFFAOYSA-N 415.515 2.093 0 40 HEAB CS(=O)(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCc2ccccc21 40105425 FBKPZWNXVQSOPR-GOSISDBHSA-N 416.499 2.305 0 40 HEAB COC(=O)CNC(=O)Cc1ccc(NC(=O)c2cccnc2N2CCCCC2)cc1 44584253 MICDPVXHFBHKJK-UHFFFAOYSA-N 410.474 2.156 0 40 HEAB NS(=O)(=O)c1ccc(CNCC(=O)NCc2ccc(Cl)cc2Cl)cc1 58137700 ZPUSUOIQXWVDPN-UHFFFAOYSA-N 402.303 2.047 0 40 HEAB CCCCn1c(=O)c2sccc2n2c(=O)n(CC(=O)N(C)c3ccccc3)nc12 65305362 VOMZMCZVVHWKSD-UHFFFAOYSA-N 411.487 2.336 0 40 HEAB Cc1c(Cl)cccc1NC(=O)CN1C=NC2=NS(=O)(=O)c3ccccc3N21 72274980 CXGWOKBBXRLIAM-UHFFFAOYSA-N 403.851 2.411 0 40 HEAB Cc1cccc(C[C@@H](CNC(=O)c2nn(-c3cccc(F)c3)ccc2=O)C(=O)O)c1 95425407 HQKADSRDMZHBKR-INIZCTEOSA-N 409.417 2.353 0 40 HEAB O=C(Cc1cnn(-c2ccccc2)c1)N1CCC[C@@H](S(=O)(=O)NC2CCCC2)C1 96005790 WCRWUAXFLPOJIM-HXUWFJFHSA-N 416.547 2.268 0 40 HEAB COc1ccc(CN2C[C@@H](C(=O)NCCc3nc(C)cs3)CC2=O)cc1OC 96232789 KUOXIYNTRZEJAV-HNNXBMFYSA-N 403.504 2.176 0 40 HEAB Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCNc1ccccc1Cl 96306477 BASYQQHLOWCZBH-UHFFFAOYSA-N 412.675 2.341 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21)Nc1cccc(F)c1 101416207 XDFABBKPWDMYOO-HOTGVXAUSA-N 401.785 2.411 0 40 HEAB COc1ccccc1OCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 105039906 QLGLJFQDMOETBO-OAHLLOKOSA-N 424.544 2.353 0 40 HEAB Cc1cc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)CCC(=O)O)cc3)C2=O)no1 113564188 HZUSOIMKRWTVEW-CYBMUJFWSA-N 403.416 2.211 0 40 HEAB CCc1ccc(OCCNC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)cc1 223878057 NUDGQMHTNSKFLD-UHFFFAOYSA-N 418.515 2.413 0 40 HEAB Cn1c(=O)sc2cc(NC(=O)CN(c3cccc(F)c3)S(C)(=O)=O)ccc21 225033312 HBJDWBFDRDIOBW-UHFFFAOYSA-N 409.464 2.144 0 40 HEAB COc1ccc2ccccc2c1CCC(=O)N1CC(S(=O)(=O)c2nccn2C)C1 225678396 ZBGZRODUTPFZLB-UHFFFAOYSA-N 413.499 2.199 0 40 HEAB CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)c1ccc(CN)cc1 257228352 FTMPLQZYAZNKOP-QHCPKHFHSA-N 405.502 2.192 0 40 HEAB COc1ccc(N2C[C@@H]3C[C@]3(C(=O)Nc3ccc(OC)cc3OC)S2(=O)=O)cc1 260832589 KSKISHDSYPJHBV-RBZFPXEDSA-N 418.471 2.260 0 40 HEAB O=C(N[C@@H]1c2ncnn2CC[C@@]12CCN(C(=O)Cc1ccco1)C2)c1ccccc1 306136881 QFQAKRARUJYUQC-DENIHFKCSA-N 405.458 2.207 0 40 HEAB CCS(=O)(=O)N(CC(=O)Nc1ccc(OC)cc1OC)c1ccc2c(c1)OCO2 408705820 OCSWSXAXSXFDLX-UHFFFAOYSA-N 422.459 2.227 0 40 HEAB CC(=O)c1cccc(S(=O)(=O)NC[C@@](O)(c2ccccc2)C2CCOCC2)c1 618255116 LLJRDWMIVPFTJP-OAQYLSRUSA-N 403.500 2.482 0 40 HEAB Cc1cccc(OC[C@H](C)NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Cc2ccccc2F)c1 1597099518 LNHXLDNCRCVVQQ-YRISNDGFSA-N 414.477 2.222 0 40 HEAB Cn1cc(-c2ccc3c(c2)NC(=O)CN2CCN(C(=O)C4CCCC4)C[C@H]2CO3)cn1 1772594810 YPNKBYCPAYDHLS-IBGZPJMESA-N 423.517 2.121 0 40 HEAB Cc1cc(C)n(-c2ccc(=O)n(C3CCN(c4nccn5nc(C)cc45)CC3)n2)n1 1775969844 OAUPXJWRMVVEDY-UHFFFAOYSA-N 404.478 2.238 0 40 HEAB CCN1CCn2c(-c3cccc(F)c3)cnc2C12CCN(S(=O)(=O)N(C)C)CC2 2055794357 PKCWABQEBUGUNF-UHFFFAOYSA-N 421.542 2.122 0 40 HEAB O=C(CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O)N1CCOCC1 2366574 BAORXVXFHLVEKU-NTCAYCPXSA-N 405.476 2.165 0 40 HEAB NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cc(F)ccc2F)ccc1Cl 2655831 LJLBLIFMPRVOEL-UHFFFAOYSA-N 404.778 2.061 0 40 HEAB O=C(OCC(=O)N1CCCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3256410 KYAUWFBXTJUKMR-UHFFFAOYSA-N 413.451 2.233 0 40 HEAB CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)N[C@]3(CCCC[C@H]3C)C1=O)OCO2 4308998 NNGKNPHBKMCQBU-GIPWTMENSA-N 401.419 2.057 0 40 HEAB O=C(N[C@@H]1CCS(=O)(=O)C1)/C(NC(=O)c1ccccc1)=C(/Cl)c1ccccc1 4898693 VTCCAEDAAZHDTP-OTZFSBHDSA-N 418.902 2.327 0 40 HEAB C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1 6362565 OUQKRXIMOBOFHR-RHSMWYFYSA-N 401.463 2.375 0 40 HEAB CC(=O)Nc1ccc(SCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)cc1 6559973 DDJYCUDUSUGKKY-HXUWFJFHSA-N 412.471 2.236 0 40 HEAB Cc1cc(=O)oc2cc(OCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)ccc12 6623982 GWOJMIRTAFCVOI-CVEARBPZSA-N 406.438 2.288 0 40 HEAB biogenic CCc1ccccc1NC(=O)Cn1c(=O)n(CCCOC)c(=O)c2sccc21 6679153 KXDROKUZBSKKLI-UHFFFAOYSA-N 401.488 2.462 0 40 HEAB CCN(C(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccccc1 7219921 PQERTBJEAWSRLK-UHFFFAOYSA-N 421.544 2.248 0 40 HEAB CCN(C(=O)[C@H](C)OC(=O)c1cc2ccc(F)cc2nc1C)[C@@H]1CCS(=O)(=O)C1 10927503 VZJLBFZMCMBYDK-XJKSGUPXSA-N 422.478 2.263 0 40 HEAB Cc1csc(=O)n1CC(=O)OCC(=O)N1c2ccccc2NC(=O)C12CCCC2 10997435 PYPSALXYEXIAKP-UHFFFAOYSA-N 415.471 2.060 0 40 HEAB COc1cc(-c2nc(C)c(C(=O)N[C@H]3C=CS(=O)(=O)C3)s2)cc(OC)c1OC 12409835 SYFBXILBDISVHX-LBPRGKRZSA-N 424.500 2.185 0 40 HEAB CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc3c(c2)OCO3)c(=O)[nH]c1=O 12918079 QICPDIHHBVPZKN-UHFFFAOYSA-N 416.478 2.341 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)COc1ccccc1C 13005168 USCBRCBUNDFUCP-UHFFFAOYSA-N 420.487 2.114 0 40 HEAB O=C(CN1C(=O)C(=O)c2ccccc21)Nc1ccc(I)cc1 14137297 XVPWRZNVUMIZNZ-UHFFFAOYSA-N 406.179 2.459 0 40 HEAB Cc1cnc(NC(=O)[C@H](NS(=O)(=O)c2cccc3nsnc23)C(C)C)s1 19079733 GGRKBCFNMGPVNL-GFCCVEGCSA-N 411.534 2.398 0 40 HEAB CCOC(=O)C1(C[C@@H]2CC(c3ccc(F)cc3)=NO2)CCN(S(C)(=O)=O)CC1 19530217 MYZXPTWBNILYDH-INIZCTEOSA-N 412.483 2.314 0 40 HEAB COc1cccc(-c2noc([C@@H]3CN(C(=O)CN4CCCCCC4=O)CCO3)n2)c1 19566748 BCLUHBMRSWIXLE-KRWDZBQOSA-N 414.462 2.048 0 40 HEAB CN(CC(=O)N1[C@H]2CC[C@@H]1CC(O)(Cn1ccc3ccncc31)C2)Cc1ccccn1 19586541 VGXRSJCCXCLCOK-SVGJNIJCSA-N 419.529 2.448 0 40 HEAB Cc1cccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCO3)N2CCOCC2)c1 19819924 PXGNFDMUHUMAQC-GOSISDBHSA-N 404.488 2.076 0 40 HEAB Cn1c(=O)c2ccc(C(=O)Nc3ccccc3N3CCCCCC3)nc2n(C)c1=O 24473792 ZKKQAACOTLZJSE-UHFFFAOYSA-N 407.474 2.265 0 40 HEAB CNS(=O)(=O)c1cc(NC(=O)CSc2nnc(-c3ccco3)n2C)ccc1C 27371288 ZCNOXXBBBZENOD-UHFFFAOYSA-N 421.504 2.022 0 40 HEAB CC[C@H](C)NC(=O)CN1CCN(c2nc(C)nc3sc(C(=O)OC)c(C)c23)CC1 29532016 IZTUOMGVUZHCIR-LBPRGKRZSA-N 419.551 2.131 0 40 HEAB CS(=O)(=O)N1CCCN(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)CC1 32753551 SXGQYYCAESVDPJ-UHFFFAOYSA-N 404.463 2.164 0 40 HEAB CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(C)o1 32754848 GHPYBPQCJLDXLX-RDTXWAMCSA-N 419.478 2.034 0 40 HEAB CS(=O)(=O)NC[C@@H]1CCCN(C(=O)c2ccc(OCc3cscn3)cc2)C1 32921887 JSYWOSZIYYHRQP-AWEZNQCLSA-N 409.533 2.124 0 40 HEAB O=C(Cn1c(SCC(=O)N2CCOCC2)nc2ccccc21)NC1CCCCC1 34784846 SNHUWNCOTJBKLC-UHFFFAOYSA-N 416.547 2.436 0 40 HEAB C[C@@H](CCc1ccccc1)NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1 34859772 ALOXBFUNMNNQAW-KRWDZBQOSA-N 421.588 2.192 0 40 HEAB COC(=O)[C@@H](CCSC)NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccccc1OC 36593276 BCRJAWIOWBIOSP-CRAIPNDOSA-N 418.519 2.370 0 40 HEAB biogenic CCN1C(=O)/C(=C/c2cn(CC(=O)NCCCOC)c3ccccc23)N(C)C1=S 39556825 ILWCBADYUPWAIY-PDGQHHTCSA-N 414.531 2.214 0 40 HEAB CS(=O)(=O)c1cccc2sc(N3CCN(C(=O)c4ccccn4)CC3)nc12 49026031 CTBGZEBSENOPSH-UHFFFAOYSA-N 402.501 2.057 0 40 HEAB O=C(Nc1ccccc1F)[C@H]1CC(O)=Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 49551869 CHIACXMMTZZTFB-ZDUSSCGKSA-N 408.389 2.438 0 40 HEAB c1ccc(N2CCN(Cc3cc(CC4(NC5CCOCC5)COC4)no3)CC2)cc1 67898455 BQZUOBBKLWRUHD-UHFFFAOYSA-N 412.534 2.077 0 40 HEAB biogenic,in-vitro Cc1cc(=O)c(C(=O)OCC(=O)Nc2cccc(I)c2)c[nH]1 78999531 HZLVOYLGMRWWPL-UHFFFAOYSA-N 412.183 2.083 0 40 HEAB Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@H]4CCS(=O)(=O)C4)c(C)c3cc12 79190656 OMCIUZCJJWLCKS-ZDUSSCGKSA-N 403.456 2.310 0 40 HEAB biogenic COc1ccc(Cc2n[nH]/c(=N\C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)[nH]2)cc1 95479895 MFIYWLBPXAJABF-FQEVSTJZSA-N 419.485 2.445 0 40 HEAB O=C(COc1ccc(I)cc1)N[C@H]1CCC2(C1)OCCO2 95991384 XLARTRCEAXDEKZ-LBPRGKRZSA-N 403.216 2.082 0 40 HEAB COCCN1CC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)[C@@]2(CCNC2=O)C1 96144168 YWQTZXFGNFCFMV-NRFANRHFSA-N 405.926 2.031 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cccc(C)c4C)[C@H]3C2=O)cc1 100036857 IYUFIHGJRTZFMW-RTBURBONSA-N 407.430 2.244 0 40 HEAB CCOC(=O)C(=O)Nc1sc(C)c(C)c1C(O)=C(C(=O)OCC)C(=O)OCC 101460898 QTKWBHCYLYRIDK-UHFFFAOYSA-N 413.448 2.262 0 40 HEAB CCOC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 113871508 DZBGNZQECQBRRY-UHFFFAOYSA-N 406.460 2.412 0 40 HEAB COC(=O)c1ccc(NC(=O)[C@H](C)N(c2cccc(OC)c2)S(C)(=O)=O)cc1 220159815 UXCUMCYCJVSMTA-ZDUSSCGKSA-N 406.460 2.275 0 40 HEAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N(C)C)cc2)cc1 222757289 DDVPJADKFLYOPM-UHFFFAOYSA-N 420.487 2.060 0 40 HEAB O=S(=O)(NC[C@@H](O)c1csc2ccccc12)c1ccc(F)c(-c2nnn[nH]2)c1 225697755 IKYWWQRUHYYDIZ-OAHLLOKOSA-N 419.463 2.232 0 40 HEAB CC1(C)Oc2ccccc2[C@@H]2O[C@@H]3CCN(C(=O)[C@@H](N)CCC(=O)O)C[C@@H]3C[C@H]21 257219694 DHTCLKYUYKIHBT-IQMMLEMLSA-N 402.491 2.344 0 40 HEAB C[C@@H](NC(=O)c1nc(N2CCCC2)ncc1Cl)C1(N2CCOCC2)CCCC1 607952966 CQXMAHTUPPPZCM-OAHLLOKOSA-N 407.946 2.494 0 40 HEAB CC[C@@H]1CN(C(=O)NCCc2cccs2)[C@H](CO)[C@@H]1CN1CCC[C@@H]1COC 1772595108 YEXOKFNTSZVGBT-HNBVOPMISA-N 409.596 2.430 0 40 HEAB O=C1c2ccccc2C(=O)N1CCN1CCC(Cn2cnc3ccccc3c2=O)CC1 1775973559 UPUVCJMAWQAIAE-UHFFFAOYSA-N 416.481 2.405 0 40 HEAB CCOC(=O)CNC(=O)/C(=C/c1ccc(OC)cc1)NC(=O)c1ccc(OC)cc1 2117503 XQNNPVLFGFALRP-UYRXBGFRSA-N 412.442 2.154 0 40 HEAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O 3300589 DMYQWAOHPQSQJD-JOCHJYFZSA-N 409.442 2.340 0 40 HEAB O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc2c(=O)n3c(nc2c1)CCC3 3420016 AYKVZPCRDPKTGX-UHFFFAOYSA-N 403.438 2.084 0 40 HEAB COc1ccc(NC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)c(OC)c1 4393283 ISAPGELEXPYRBC-UJHHCITNSA-N 409.435 2.039 0 40 HEAB CCCNC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1c(C)cc(C)cc1C 4554174 NYFVZVTXTDAONF-GOSISDBHSA-N 423.579 2.188 0 40 HEAB COC(=O)[C@]1(C(F)(F)F)N=C2Sc3cccc(C)c3N2C(N2CCOCC2)=N1 4623201 VPHMZMUJRAGHSK-MRXNPFEDSA-N 414.409 2.397 0 40 HEAB CCCn1c(C)c(C)n2c3c(=O)n(CC(=O)c4ccc(F)cc4)c(=O)n(C)c3nc12 4912582 KDSJTCNQNCCWLD-UHFFFAOYSA-N 411.437 2.198 0 40 HEAB CCn1c(CCNS(=O)(=O)c2ccccc2Br)nnc1SC 5001774 IEUGPQLGXGRBDI-UHFFFAOYSA-N 405.343 2.303 0 40 HEAB Cc1ccccc1NC(=O)CSc1nnc2[nH]c(=O)c(Cc3ccccc3)nn12 5144214 YIIXLMKQMZWUDY-UHFFFAOYSA-N 406.471 2.443 0 40 HEAB CC(C)CN(C(=O)COC(=O)c1ccc2ncsc2c1)[C@H]1CCS(=O)(=O)C1 6507806 KWESFUGUAABMNM-AWEZNQCLSA-N 410.517 2.125 0 40 HEAB Cc1cc(C)n(CCCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)n1 6784885 CFLIXAWTRZUNRZ-UHFFFAOYSA-N 404.536 2.107 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)Nc2cccc(F)c2)cc1C 7258571 GPFCPMJKTXEFGQ-CQSZACIVSA-N 408.451 2.291 0 40 HEAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)Nc1ccccc1 8412111 GOJXTSZTZDVXGE-INIZCTEOSA-N 408.410 2.257 0 40 HEAB COCCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2ccccc21 8671916 NPUTXGJSZLXOLK-UHFFFAOYSA-N 420.516 2.061 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2nc3ccccc3n2C)cc1 9217146 DSDLTUZIQIJYDT-IBGZPJMESA-N 412.515 2.351 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O 9389319 MFPITYPMMJXZMV-UHFFFAOYSA-N 409.446 2.161 0 40 HEAB O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 9481806 PLYKVXWBDGPTAV-UHFFFAOYSA-N 418.866 2.009 0 40 HEAB COc1ccc(NC(=O)c2cn(C)c3c(=O)n(Cc4ccccc4)c(=O)[nH]c23)cc1 9821332 IKVVKEUOKZMHJN-UHFFFAOYSA-N 404.426 2.338 0 40 HEAB O=C(NCCCN1CCN(c2ccccc2)CC1)[C@@H]1CC(=O)N(c2ccccc2)C1 11853364 IRLDHNCIXDLTHZ-HXUWFJFHSA-N 406.530 2.368 0 40 HEAB COc1ccccc1OCC(=O)Nc1cc(C2CC2)nn1-c1nc2c(c(=O)[nH]1)CCC2 12129660 UQKCDFDTYJUZJZ-UHFFFAOYSA-N 421.457 2.348 0 40 HEAB COc1ccc(CC(=O)N2CCN(Cc3cn4ccccc4n3)CC2)c(OC)c1OC 12579519 ATCXNOMLDVWLKW-UHFFFAOYSA-N 424.501 2.247 0 40 HEAB Cc1cccc(C)c1NC(=O)CN(C)CC(=O)Nc1sc2c(c1C(N)=O)CCC2 12941143 NLYWXLODSDHSJK-UHFFFAOYSA-N 414.531 2.462 0 40 HEAB C[C@H]1Oc2ccccc2N(CCC(=O)N2CCN(C(=O)c3ccccc3)CC2)C1=O 12978813 LXRAKPJISQLTAG-QGZVFWFLSA-N 407.470 2.175 0 40 HEAB O=S1(=O)C[C@H](NCc2ccc(Cl)cc2)[C@@H](S(=O)(=O)c2cccs2)C1 13371118 BWVWCRGGMYDACF-KBPBESRZSA-N 405.950 2.131 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)c1ccc3c(c1)CCN3S(C)(=O)=O)CC2 17064890 NAANBNGOFCWETL-UHFFFAOYSA-N 416.499 2.224 0 40 HEAB COCC(=O)N1CCCC[C@@H]1c1ncc(C(=O)NCc2cccc(OC)c2)c(C)n1 19764603 PVZBTDMRFBMPHT-LJQANCHMSA-N 412.490 2.424 0 40 HEAB Cc1ccc(OC[C@@H](O)CN2CCN(C[C@@H](O)COc3ccc(C)cc3)CC2)cc1 22754347 LFYFXAZBXJEOBM-SZPZYZBQSA-N 414.546 2.101 0 40 HEAB COC(=O)c1ccc(NC(=O)C(=O)NCC2CCN(Cc3ccccc3)CC2)cc1 23127443 IRBIFIMOEOQBLM-UHFFFAOYSA-N 409.486 2.440 0 40 HEAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)COc2ccc3c(c2)CCC(=O)N3)cc1 23190992 VDZRRWXWMRGCQX-QFIPXVFZSA-N 423.513 2.448 0 40 HEAB COC(=O)c1ccoc1COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1 24038134 JKMYJXWVONOWNT-UHFFFAOYSA-N 401.824 2.131 0 40 HEAB CC[C@H](OC(=O)C1(CC(=O)N2CCOCC2)CCCC1)C(=O)Nc1cc(C)on1 32837649 SRJPUTZEOSEXKV-HNNXBMFYSA-N 407.467 2.053 0 40 HEAB CCOC(=O)[C@@H]1CCCN(C(=O)[C@H](CCSC)NC(=O)c2ccccc2OC)C1 33005272 AANNQZVWEIICLO-WBVHZDCISA-N 422.547 2.348 0 40 HEAB O=C(NCC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2cccnc2)CC1 46885968 AUQQUYWTAYBAKK-UHFFFAOYSA-N 418.563 2.314 0 40 HEAB O=C([C@@H]1CCN(c2ccccc2Br)C1=O)N1CCN(CC2CC2)CC1 55673917 NQTLWJWSSSAQQO-HNNXBMFYSA-N 406.324 2.356 0 40 HEAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)NCc1ccc(CN2C(=O)NC(C)(C)C2=O)cc1 58489083 WJKBJDICAORBEC-LIRRHRJNSA-N 423.469 2.362 0 40 HEAB O=C(Cn1cnc2c(F)cc(Br)cc2c1=O)N1CCO[C@H]2CCCC[C@@H]21 79072918 BXGHUABYEXTOGP-GJZGRUSLSA-N 424.270 2.468 0 40 HEAB COc1ccc(CNC(=O)N2CCCSC[C@H]2CN2CCOCC2)cc1OC 90609192 XLBDNKXBFHHDTM-QGZVFWFLSA-N 409.552 2.053 0 40 HEAB COc1ccc(CN2CCC3(CC2)CN(c2ncccn2)C[C@]32CCN(C)C2=O)cc1 97952863 XWXIMBXQNZVUFN-DEOSSOPVSA-N 421.545 2.436 0 40 HEAB Cc1ccc(Cn2ccs/c2=N\C(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1 104944284 WEOOKHCKRGBXRF-DQRAZIAOSA-N 406.467 2.037 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)N[C@@H](C)COc2ccccc2C)Oc2ccccc21 218793526 JTBKYGOQVFSIGF-OXJNMPFZSA-N 418.515 2.496 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)NCCOc2ccccc2Cl)Oc2ccccc21 224227109 ZGYVGENYYGXDQX-SFHVURJKSA-N 424.906 2.452 0 40 HEAB CS(=O)(=O)N1CCC[C@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C1 260843388 RITLBDCDIWDBMI-NSHDSACASA-N 400.913 2.469 0 40 HEAB C[C@@H]1C[C@H]1N1C[C@H](NC(=O)C2CCN(c3ccc4cccc(O)c4n3)CC2)CC1=O 509111254 XCZKOJRJIVWKTR-ZTFGCOKTSA-N 408.502 2.282 0 40 HEAB Cn1c(C(F)(F)F)nn(C2CCN(C(=O)NCCOc3ccccc3)CC2)c1=O 575616044 OGLIPPCSIUHKLN-UHFFFAOYSA-N 413.400 2.026 0 40 HEAB Cn1ccc(CC(=O)N2CCO[C@@H](c3ncn4cc(-c5ccncc5)ccc34)C2)n1 585113135 HJNKPLAAYTVVFA-HXUWFJFHSA-N 402.458 2.272 0 40 HEAB O=C(C1CCCC1)N1CCN2C(=O)OC3(CCN(c4ccc(F)cn4)CC3)[C@@H]2C1 1549160546 GRRKWQDRTJFUBY-KRWDZBQOSA-N 402.470 2.413 0 40 HEAB CCn1cnc2c(N3C[C@H]4CN(C(=O)c5ccc(N(C)C)cc5)C[C@@H]4C3)ncnc21 1888918229 DDJUGWXKESIJJZ-IRXDYDNUSA-N 405.506 2.121 0 40 HEAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCC(=O)Nc1ccc(F)cc1 3467734 DSNCKHIFZIGYIS-UHFFFAOYSA-N 405.735 2.415 0 40 HEAB CCOc1c(Br)cc(CNCCSc2nnnn2C)cc1OC 8253345 GCBNSNHUJPDHCG-UHFFFAOYSA-N 402.318 2.262 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1OC 9036400 IIJRQXXUSIJQCM-ZDUSSCGKSA-N 408.451 2.174 0 40 HEAB CCCCOC(=O)c1ccc(NC(=O)C[C@@H]2SC[C@H](C(=O)OCC)NC2=O)cc1 10385028 UULUDGTVAZNTNV-CVEARBPZSA-N 422.503 2.135 0 40 HEAB O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccc(N2CCOCC2)nc1 11116735 BIHCCVNBQHMAQT-UHFFFAOYSA-N 404.470 2.118 0 40 HEAB COc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1S(=O)(=O)NC1CCCC1 11194773 FRZPUNLCCQYHLE-UHFFFAOYSA-N 406.460 2.284 0 40 HEAB Cc1nn(CCC(=O)N2CCC(c3ncccc3S(C)(=O)=O)CC2)c(C)c1C 12144068 UQSIJKYBTUGSMN-UHFFFAOYSA-N 404.536 2.403 0 40 HEAB COc1ccc(Cl)cc1N1C[C@H](C(=O)O[C@@H](C)C(=O)NCC(F)(F)F)CC1=O 12789080 CQVVGNDJMYNQPO-VHSXEESVSA-N 422.787 2.312 0 40 HEAB O=S(=O)(NCc1ccc(S(=O)(=O)N2CCCC2)s1)c1cc(F)cc(F)c1 14100973 WKHBULLDNYXHKW-UHFFFAOYSA-N 422.500 2.289 0 40 HEAB O=C(O)CCC(=O)NC1CCC(CC2CCC(NC(=O)CCC(=O)O)CC2)CC1 16137690 SBAYQKATVPZFSI-UHFFFAOYSA-N 410.511 2.456 0 40 HEAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)c3nc4nc(C)cc(C)n4n3)ccc21 16763380 GFSMCPFAANUARC-CYBMUJFWSA-N 407.430 2.078 0 40 HEAB COc1cc(OC)c(NC(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)cc1Cl 17343448 WHYMZDGNRMDCCY-UHFFFAOYSA-N 423.878 2.377 0 40 HEAB Cc1ccc2c(c1)C(=O)NC[C@@]1(CCC(=O)N([C@H](C)C(=O)NC(C)(C)C)CC1)O2 19218912 NAQXGJUQFLCISD-QRQCRPRQSA-N 401.507 2.172 0 40 HEAB O=S1(=O)CC[C@@H](NCCn2cncc2-c2cnn(-c3ccc(Cl)cc3)c2)C1 19719546 BWHOKXRCXAGHRA-MRXNPFEDSA-N 405.911 2.166 0 40 HEAB COc1cc(OC)c2cc(C(=O)N3CC[C@@H](c4ncc(C(N)=O)c(C)n4)C3)n(C)c2c1 19757451 OLOHJKVJTGVUPA-CYBMUJFWSA-N 423.473 2.023 0 40 HEAB CCN(c1ccc(OCC(=O)NCc2ccc(OC)c(OC)c2)cc1)S(C)(=O)=O 20030561 VKMXAXCEYYOXPG-UHFFFAOYSA-N 422.503 2.185 0 40 HEAB O=C(O)[C@H](c1c[nH]c2ccccc12)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 20718410 OWGBLTNCEMEGCT-RTWAWAEBSA-N 421.453 2.278 0 40 HEAB CC(=O)c1cccc(OC[C@@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 22030814 OVVISLBXMALKAZ-FQEVSTJZSA-N 412.486 2.175 0 40 HEAB COc1ccccc1[C@@H](c1sc2nc(C)nn2c1O)N1CCC(C(N)=O)CC1 22627589 TUCYVFYGJLJDJH-HNNXBMFYSA-N 401.492 2.100 0 40 HEAB CCc1nc2sc([C@H](c3ccc(OC)cc3)N3CCN(C(C)=O)CC3)c(O)n2n1 22855139 HIAPSBABNFPNJU-KRWDZBQOSA-N 415.519 2.321 0 40 HEAB CCOC(=O)N1CCN(C(=O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)CC1 31637394 APVUACCNNSGRET-UHFFFAOYSA-N 413.261 2.004 0 40 HEAB C[C@@H](C(=O)N[C@H](C)c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 35288733 AIXSPIBFJIRTQZ-MSOLQXFVSA-N 401.532 2.259 0 40 HEAB Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCN(C2CCCCC2)CC1 36075313 QJZGSTZWVXUHBP-UHFFFAOYSA-N 410.565 2.012 0 40 HEAB CN1CCN([C@@H](C(=O)O)c2cn(CCC(=O)O)c3cc(Br)ccc23)CC1 36353072 MFNUHOBJGVBTAB-QGZVFWFLSA-N 424.295 2.252 0 40 HEAB CN(C(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O)[C@H]1CCS(=O)(=O)C1 40016174 BGJCOYNXTUJUHT-AWEZNQCLSA-N 423.560 2.265 0 40 HEAB CCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C(=O)OCC)cc2)c1=O 57477444 VCUNAOHSMVDZRW-UHFFFAOYSA-N 409.442 2.389 0 40 HEAB O=C(NC1CCN(C(=O)c2ccccc2O)CC1)[C@H]1CC(=O)N(Cc2ccccc2)C1 58405520 HICXFLNISWONJI-SFHVURJKSA-N 421.497 2.162 0 40 HEAB CCNC(=O)CN1CCCN(C(=O)c2cc(-c3ccccc3)nc3onc(C)c23)CC1 59849834 QDLIDIRAMJXROM-UHFFFAOYSA-N 421.501 2.482 0 40 HEAB COc1ccc(CCN2C[C@@H](C(=O)Nc3nnc(C4CC4)s3)CC2=O)cc1OC 69055390 TVUZGSHKWIMIRM-AWEZNQCLSA-N 416.503 2.462 0 40 HEAB CNc1cc([C@H]2CC(=O)N(CCOC)C2)nc(C2CCN(C(=O)CC(C)C)CC2)n1 72341528 GNGANCNLHRRTNT-KRWDZBQOSA-N 417.554 2.233 0 40 HEAB C[C@@H](NC(=O)c1ccccn1)C(=O)N1Cc2ccccc2O[C@]2(CCCN(C)CC2)C1 72395009 MKGIPLOZOWOIHP-KOSHJBKYSA-N 422.529 2.476 0 40 HEAB O=C(N[C@H]1CCCc2ccccc21)[C@@H]1CCCN(c2cc(-n3cncn3)ncn2)C1 96124004 XYGGTHXNTZREJT-MJGOQNOKSA-N 403.490 2.468 0 40 HEAB COc1cccc(C(=O)N2CCN(C(=O)Nc3ccccc3)C[C@@]3(CNC(=O)C3)C2)c1 96143358 ZPPSWMDSASDAMX-QHCPKHFHSA-N 422.485 2.191 0 40 HEAB COc1ccc2c(ccn2CCNC(=O)C[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)c1 96222669 RGEWARIPVHFIPN-IBGZPJMESA-N 420.469 2.277 0 40 HEAB biogenic Cc1cccc(C(=O)N2Cc3ccccc3C3(CCN(CC(=O)N(C)C)CC3)C2)n1 96242434 DCQRKJDKLAUTKQ-UHFFFAOYSA-N 406.530 2.468 0 40 HEAB O=C(Cn1nc2c(cc1=O)CCCCC2)NC1CCN(Cc2ccc(F)cc2)CC1 96345295 GTLCSHPAYGQWHE-UHFFFAOYSA-N 412.509 2.432 0 40 HEAB COc1cc(CNC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)ccc1OC(C)C 219015759 CRIMDWSVLQHNLW-CALCHBBNSA-N 400.475 2.440 0 40 HEAB C[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1)c1ccc2c(c1)OCCO2 222696305 YGXVMEPZPDISJB-AWEZNQCLSA-N 419.503 2.191 0 40 HEAB Cc1cccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1C 223943077 FOHLYLLTZZBCBZ-LJQANCHMSA-N 404.488 2.026 0 40 HEAB CCN(CC(=O)N1CCOc2ccccc21)S(=O)(=O)c1ccc(OC)c(C)c1 226070489 CRFWEASNKFKMNZ-UHFFFAOYSA-N 404.488 2.440 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3[C@@H](CCC[C@@]3(O)c3cccnc3)C2)cc1 247907468 CRZSZIYXBOGNHY-ZLGUVYLKSA-N 415.515 2.348 0 40 HEAB CCN1CCC[C@@H]1CNC(=O)[C@H]1C[C@H]2CC[C@@]1(C)C[C@@]21NC(=O)c2cccnc2N1 253596225 ORHZLBSCYCIDCT-DTIITPDDSA-N 411.550 2.360 0 40 HEAB CN([C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1)S(C)(=O)=O 260769917 SNMPXKITZQVNOB-IBGZPJMESA-N 405.495 2.107 0 40 HEAB COC1(CC(=O)N2CCC3(CCCn4c(C(=O)NCC5CC5)nnc43)CC2)CCC1 1565556547 VMNRDDZSNLSONG-UHFFFAOYSA-N 415.538 2.031 0 40 HEAB COc1cnc(N2C[C@@H]3[C@H](CN(C)CCc4scnc4C)[C@H]4CC[C@]3(C2)O4)nc1 1704330770 FVCJBVKXZHEODG-XKGFGPFHSA-N 415.563 2.408 0 40 HEAB Cc1cc(C(=O)N2CCN3CC(=O)Nc4cc(C(C)C)ccc4OC[C@@H]3C2)n(C)n1 1772594445 AOVXMTTXVVMKKK-KRWDZBQOSA-N 411.506 2.009 0 40 HEAB Cc1ccc(OCC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nn1 1775965562 CYPMVGCYLMFTMB-UHFFFAOYSA-N 405.476 2.036 0 40 HEAB Cc1cc(OC[C@]2(O)CCCN(CC(=O)N=c3[nH]onc3C)CC2)cc(C)c1Cl 2037912764 ZJHLWUXWQDQPLK-FQEVSTJZSA-N 422.913 2.305 0 40 HEAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCCCC3)cc2c1 893121 RFWQSKBMTSQZQE-FXAWDEMLSA-N 424.505 2.278 0 40 HEAB COc1ccc(Cl)cc1NC(=O)Cn1ccn(-c2ccc(F)cc2)c(=O)c1=O 4483658 QQCIAOGXXDMSQJ-UHFFFAOYSA-N 403.797 2.439 0 40 HEAB CCCCn1c(CCC(=O)Nc2nccs2)nc2c1c(=O)[nH]c(=O)n2CCC 5272650 GMHNBJJFTAZQLH-UHFFFAOYSA-N 404.496 2.124 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C 5383226 DBNHODAAFAHQNY-ZYOWZNIRSA-N 400.471 2.289 0 40 HEAB CCOC(=O)Cn1c(=O)c2c3c(sc2n(CCN2CCCCC2)c1=O)CCCC3 6661382 FOQMCHVSQJCOOI-UHFFFAOYSA-N 419.547 2.153 0 40 HEAB C[C@@H]1CCN(C(=O)CSc2nnc(CCC(N)=O)n2C)c2ccccc2S1 7105866 CYIYKXOLFOJTFR-GFCCVEGCSA-N 405.549 2.243 0 40 HEAB C/C=C/c1ccc(OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(OC)c1 8035322 SRPIUWINGOXHCZ-ONEGZZNKSA-N 404.488 2.113 0 40 HEAB COc1cc(CNC(=O)CN(c2ccccc2C)S(C)(=O)=O)cc(OC)c1OC 8361598 QGEMWLNLXNVZBB-UHFFFAOYSA-N 422.503 2.103 0 40 HEAB CCOCCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2C)c(=O)n1C 8725098 QXKHTARDXXZDCQ-MRXNPFEDSA-N 424.505 2.047 0 40 HEAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)c(C)c1 9001575 VHJCTVOVAKGGDL-UHFFFAOYSA-N 415.453 2.257 0 40 HEAB C[C@H](NC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 12906448 WXYCNGCIGXQJJL-INIZCTEOSA-N 403.504 2.268 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(C)nn(C)c4s3)CC2)cc1 12909642 DILOMVIZGKEKMS-UHFFFAOYSA-N 418.544 2.398 0 40 HEAB CCN1C(=O)[C@H](NC(=O)C(=O)NCc2ccccc2)c2cc(Br)ccc21 13626840 GZUYWNPACDHKDU-MRXNPFEDSA-N 416.275 2.289 0 40 HEAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c1)C(N)=O 14164531 WPEQCBSGGJQIAJ-AFBRZQFHSA-N 408.520 2.307 0 40 HEAB CN1CC(=O)N(CCCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)C1=O 14231342 CNLFVGDVURUPHN-UHFFFAOYSA-N 410.478 2.284 0 40 HEAB Cc1cc(I)ccc1NC(=O)CN1C(=O)N[C@H](C(C)C)C1=O 14246811 AGMYSHVRKGNLMI-CYBMUJFWSA-N 415.231 2.115 0 40 HEAB COc1cc(OC)c(OC)cc1CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3 15537996 OEMUDYCCYJIKBA-UHFFFAOYSA-N 409.442 2.299 0 40 HEAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)Cn1cnc2c(C)cccc2c1=O 18072426 JXITZZZNHUUXRN-UHFFFAOYSA-N 410.449 2.009 0 40 HEAB CCCC(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)c1cccs1)CC2 19501347 MBHGKQNLBLHMDW-HNNXBMFYSA-N 400.504 2.494 0 40 HEAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)Nc1ccc2c(c1)OCO2 22252803 IQEYIDLNTPUDMH-UHFFFAOYSA-N 422.459 2.471 0 40 HEAB CCOC(=O)N1CCN([C@H](c2ccc(F)cc2)c2sc3ncnn3c2O)CC1 22609720 NXTVQUKRJONFGD-CQSZACIVSA-N 405.455 2.499 0 40 HEAB O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(C[C@H]3CCCO3)CC2)CC1 23641501 WPZIXZCHHKDORO-HXUWFJFHSA-N 400.523 2.254 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)c1 24360698 IPFDARBASCKRDX-CQSZACIVSA-N 400.460 2.436 0 40 HEAB COc1ccc(Oc2cc(NCC(=O)N[C@H]3CCS(=O)(=O)C3)ccc2OC)cc1 25053064 UUEOXGRYPQBHHK-HNNXBMFYSA-N 420.487 2.211 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)NCCNC(=O)C(C)C 28211637 LOIQPBGCIVAYFI-INIZCTEOSA-N 409.552 2.060 0 40 HEAB O=C(CN(CCc1ccccc1)C(=O)c1csnn1)NCc1ccc2c(c1)OCO2 35289218 FCAZYSIVFBTJHI-UHFFFAOYSA-N 424.482 2.268 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c1C 36395082 ASAXENBMIQHTOV-UHFFFAOYSA-N 400.454 2.370 0 40 HEAB CCN(CC(=O)Nc1ccc(C(=O)OC)cc1)S(=O)(=O)c1cc(C)ccc1OC 39985517 RGGVBUOJMUNLAW-UHFFFAOYSA-N 420.487 2.440 0 40 HEAB O=C(Cn1cnc2ccc(F)cc2c1=O)N1CCC[C@@H]1c1nnc2n1CCCCC2 46353453 ROAMOGIFCJSQPI-QGZVFWFLSA-N 410.453 2.217 0 40 HEAB Cc1ccc(NC(=O)Cn2cccc(S(=O)(=O)N3CCCCC3)c2=O)cc1F 49409052 UPDOOAVEIIQKBJ-UHFFFAOYSA-N 407.467 2.109 0 40 HEAB CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O[C@@H]1CC(O)=NC1=O 64219727 HHJSWJGFDAWKMX-LSDHHAIUSA-N 401.419 2.402 0 40 HEAB COC(=O)[C@H]1C=CCN1C(=O)[C@H]1C[C@H]2CC[C@]1(C)C[C@@]21NC(=O)c2ccccc2O1 72339135 QVIPMWWLZHLPJR-BYPBXVEMSA-N 410.470 2.271 0 40 HEAB COc1ccc(OC)c([C@@H](C)NC(=O)CN2CCC([C@@H](O)c3nccn3C)CC2)c1 89904595 IORWHUMIWBMVIQ-QVKFZJNVSA-N 416.522 2.060 0 40 HEAB CCN1C(=O)[C@H]2CN(Cc3cccnc3)C[C@H]2C12CCN(C(=O)c1ccncc1)CC2 96143629 HQXIJEOGVDTPRU-LEWJYISDSA-N 419.529 2.062 0 40 HEAB CCN1[C@H]2CCN(C(=O)c3cccnc3)CC[C@@H]2Oc2ccccc2S1(=O)=O 96145720 BMLQJDOPBPXRAS-IRXDYDNUSA-N 401.488 2.158 0 40 HEAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N1Cc2ccccc2C1=O 205692755 SHSRDVAAMUKXAD-VLIAUNLRSA-N 405.454 2.413 0 40 HEAB O=C(NCC[C@H](CCO)c1ccccc1)C(=O)Nc1cccc(N2CCCC2=O)c1 206630193 QYKVGRBIRLAPRP-GOSISDBHSA-N 409.486 2.424 0 40 HEAB O=C(NC[C@H](c1ccsc1)N1CCC1)C(=O)Nc1cccc(N2CCCC2=O)c1 225595715 CVUSSENNMOIOHD-GOSISDBHSA-N 412.515 2.377 0 40 HEAB COc1ccc(OC)c([C@H](C)NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)c1 225736549 VGXRRODLPHKCFF-HNNXBMFYSA-N 406.504 2.343 0 40 HEAB CC[C@]1(C(=O)OC)N[C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 229922902 PMBKQMSRWLMIHT-ZQAYVECASA-N 408.454 2.473 0 40 HEAB COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@H]1C[C@H]3C(=O)N1CCCC[C@H]1CO)NC2=O 247975575 VXRVCCDZBKAQKX-BDJCAPCNSA-N 414.502 2.323 0 40 HEAB COc1ccc2c(c1)O[C@@]1(C[C@H]3CC[C@H]1C[C@H]3C(=O)NCCn1nccc1C)NC2=O 253480550 XOGIDKJYJQWPAE-QIEVIBBNSA-N 424.501 2.271 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NC[C@H]2CCCO2)C1 408588353 FQSWFNDZUOFYSM-UKRRQHHQSA-N 416.927 2.045 0 40 HEAB Cn1cc(-n2cc(C(=O)N3CCC[C@@H](n4ccc(C(F)(F)F)n4)C3)ccc2=O)cn1 546892863 BFOBXAPNCXMVJC-CQSZACIVSA-N 420.395 2.264 0 40 HEAB COc1ccc(-c2csc(NC(=S)N[C@H]3C=CS(=O)(=O)C3)n2)cc1OC 575424726 WERFZKBOZIQWHG-NSHDSACASA-N 411.530 2.424 0 40 HEAB C[C@H]1c2nc(CC(=O)NCc3ccco3)cn2CCN1C(=O)[C@@H]1Cc2ccccc2O1 585098692 XEJMJXCYALCGLO-YWZLYKJASA-N 420.469 2.242 0 40 HEAB CCOC(=O)N1CCC(N2CCOC[C@@](O)(COc3ccc(F)c(C)c3)C2)CC1 585283135 QCHOGFYVMMYBIY-OAQYLSRUSA-N 410.486 2.197 0 40 HEAB CCOc1cccc(CN2C[C@@H](CN3C(=O)NC4(CCSCC4)C3=O)CC2=O)c1 2298051636 KKVDWEDDLICPIK-INIZCTEOSA-N 417.531 2.251 0 40 HEAB NC(=O)C[C@H]1C(=O)N(c2cccc(C(F)(F)F)c2)C(=S)N1Cc1cccnc1 2224720 SQAQUUMYECVCIH-AWEZNQCLSA-N 408.405 2.478 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)N[C@@H]2CCCc3ccccc32)cc1 3418273 TZNTYPJNOZJNAR-LJQANCHMSA-N 401.488 2.117 0 40 HEAB O=C(COC(=O)c1cncc(Br)c1)Nc1ccc(N2CCOCC2)cc1 3488725 ZZXSYLVKKSNOCB-UHFFFAOYSA-N 420.263 2.476 0 40 HEAB CCNS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 4384611 YKTSGNWNOFGNFU-HNNXBMFYSA-N 401.488 2.285 0 40 HEAB COc1ccc(C(=O)Nc2nnc(-c3ccc(S(C)(=O)=O)cc3)o2)cc1OC 5240602 WKHAIGQUZKKPHX-UHFFFAOYSA-N 403.416 2.410 0 40 HEAB COc1ccc(CN(C)S(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)c(OC)c1 7685781 ITEHNFUYRZBAEK-UHFFFAOYSA-N 408.476 2.492 0 40 HEAB Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)cc3C)CC2=O)c1 8038555 XCPSXYHZCGWLIX-SFHVURJKSA-N 423.469 2.287 0 40 HEAB Cc1cn2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc2n1-c1ccccc1O 9060381 JPHRJKWSCUGKOF-UHFFFAOYSA-N 401.426 2.201 0 40 HEAB COc1cc(C(=O)NCCn2nc(-c3ccccc3)ccc2=O)cc(OC)c1OC 9660796 DEDOBXAZRLJZLK-UHFFFAOYSA-N 409.442 2.366 0 40 HEAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(OC)cc2)cc1C 10301203 GCLRKJHVXINMLC-UHFFFAOYSA-N 406.504 2.339 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)N2CCC(c3cc4ncccc4cn3)CC2)CC1 12224323 ZHOHUFMLPROLJO-UHFFFAOYSA-N 416.547 2.398 0 40 HEAB Cc1[nH]c2ccc(Cl)cc2c1CC(=O)N(CCN(C)C)[C@H]1CCS(=O)(=O)C1 12360882 RCIFBQYMVYAVAO-HNNXBMFYSA-N 411.955 2.250 0 40 HEAB COc1ccccc1C(=O)NCCC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 12793569 SLAOFCKPYRIVIV-CQSZACIVSA-N 404.488 2.096 0 40 HEAB COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1C[C@H](C)O[C@H](C)C1 13552705 KLZNSUPOTOFKTI-TXEJJXNPSA-N 405.451 2.019 0 40 HEAB COc1ccc(N2C(=O)[C@@H](C)NC2=S)cc1NS(=O)(=O)c1ccc(F)cc1 15570598 HEDNSXOXZHJJBD-SNVBAGLBSA-N 409.464 2.245 0 40 HEAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCOCCO)ccc1O 16737379 MMVPPYACYLOPKB-IBGZPJMESA-N 411.410 2.061 0 40 HEAB O=C(O[C@@H](C(=O)NC1CC1)c1ccccc1)c1ccc(=O)n(Cc2ccccc2)n1 17666408 PPRLGAHOAGMMBE-OAQYLSRUSA-N 403.438 2.468 0 40 HEAB CCOC(=O)C1=C(COC(=O)Cc2ccc(OC)cc2)NC(=O)N[C@H]1c1ccco1 18218270 PDXWVMDRGNMECU-IBGZPJMESA-N 414.414 2.245 0 40 HEAB Cc1nn2c([C@H]3CCN(C(=O)c4ccccc4)C3)ccnc2c1CN1CCOCC1 19707982 HVIXSHQSLNONMA-IBGZPJMESA-N 405.502 2.500 0 40 HEAB CS(=O)(=O)N1C[C@H](C(=O)NCc2ccccc2N2CCCC2)Oc2ccccc21 19718690 BQKWYHIPSWPAIN-HXUWFJFHSA-N 415.515 2.130 0 40 HEAB CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)NCCOC)cc1 19886519 UKSCWPWRIBZBHZ-UHFFFAOYSA-N 405.476 2.077 0 40 HEAB CCCNS(=O)(=O)c1cc(C(=O)NCc2ccc(OC)c(OC)c2)ccc1OC 20025054 DPFQHLQBRILNIP-UHFFFAOYSA-N 422.503 2.331 0 40 HEAB CCc1nnsc1C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 22684873 FMGIGFGJJJUXEO-UHFFFAOYSA-N 416.528 2.400 0 40 HEAB O=S1(=O)CC[C@H](N2CCN(Cc3c(-c4ccccc4)nc4sccn34)CC2)C1 22798828 BFIWUHQDUSHRNF-KRWDZBQOSA-N 416.572 2.368 0 40 HEAB O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1 22917103 WJCPIJKVQARUPV-UHFFFAOYSA-N 422.514 2.222 0 40 HEAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)c1ccc(-n2cccn2)cc1 22955843 YGZKAFPPOWAMAG-UHFFFAOYSA-N 405.458 2.462 0 40 HEAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2ccc3c(c2)CCC(=O)N3)cc1 23013501 FBJIWDMGTAAFIX-UHFFFAOYSA-N 408.458 2.094 0 40 HEAB O=C(c1ccc(-n2cnnn2)cc1)N1CCN(CCOc2ccc(Cl)cc2)CC1 25203448 UUCZCLHWPFRBGW-UHFFFAOYSA-N 412.881 2.153 0 40 HEAB CCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1ccc(F)cc1C 26540757 SFJFXQAGZCAXTB-UHFFFAOYSA-N 401.485 2.404 0 40 HEAB Cc1cnc(NC(=O)CC[C@@H]2N=C(O)N(Cc3ccc4c(c3)OCO4)C2=O)s1 32091291 BRJSOCNUURFTGA-LBPRGKRZSA-N 402.432 2.224 0 40 HEAB CC[C@H](C)NC(=O)CN1CCN(C(=O)COc2ccc(Cl)c(Cl)c2)CC1 32809363 ILMOOMVYZOISSZ-ZDUSSCGKSA-N 402.322 2.431 0 40 HEAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)[C@@H]1COc2ccccc2C1 32845699 HJPJYKRGWPIUCW-IBGZPJMESA-N 402.516 2.382 0 40 HEAB CCOc1ccc(N2C[C@H](C(=O)N3C[C@H](C(=O)OC)Oc4ccccc43)CC2=O)cc1 32983158 CIWYATMFMXOUCE-FOIQADDNSA-N 424.453 2.405 0 40 HEAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCO)C2CCCCC2)cc1Cl 33528415 OEOWIBJHCHFOSK-UHFFFAOYSA-N 418.943 2.171 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@H]3CCCC[C@H]3C)CC2)c(C)c1 34857644 UXUPOQVUPBPRFT-MJGOQNOKSA-N 407.580 2.305 0 40 HEAB CCCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(NC(C)=O)cc2)c1=O 57485885 WDGBTZVADAEBJL-UHFFFAOYSA-N 400.460 2.232 0 40 HEAB CCc1nnc2c(=O)n(CC(=O)Nc3cc(OC)cc(OC)c3)c3ccccc3n12 64871552 CGCKLPBJHOSARV-UHFFFAOYSA-N 407.430 2.263 0 40 HEAB CC1CCN(CCC(=O)N2CCC[C@@H]2c2ccc(C(=O)N3CCOCC3)cn2)CC1 72374445 BQZFDXZLTKLXTC-OAQYLSRUSA-N 414.550 2.340 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](c3ncccc3S(C)(=O)=O)C2)cc1 72394216 SVZADBZUUSMWMN-MRXNPFEDSA-N 422.528 2.256 0 40 HEAB Cc1ccc(=O)n(CC2(O)C[C@@H]3CC[C@H](C2)N3Cc2cc3c(cc2Cl)OCO3)n1 72394804 BJYCJFWALJXWIW-GWTOYCKXSA-N 417.893 2.492 0 40 HEAB CCOC(=O)c1[nH]c(C)c(S(=O)(=O)Nc2ccc(S(C)(=O)=O)cc2)c1C 79111616 DZVSDLOKKHBKQP-UHFFFAOYSA-N 400.478 2.013 0 40 HEAB Cn1cc(-c2nc([C@@H]3COCCN3C(=O)/C=C/c3c(F)cccc3F)no2)cn1 96001745 AZZYBDWXTIXDPA-JFDDCEBESA-N 401.373 2.362 0 40 HEAB CCOC(=O)[C@@H]1C[C@@]23C=C[C@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5 96316401 ONBDLKAADLMHFE-ZTQYASMCSA-N 411.498 2.479 0 40 HEAB biogenic,in-vitro Cc1cc(OC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc2oc(=O)ccc12 100912650 RGOVRFMRTVUKNG-FFUSXRSHSA-N 405.406 2.060 0 40 HEAB Cn1c(C(=O)O)c([C@@H](C(=O)O)N2CCN(Cc3ccncc3)CC2)c2ccccc21 109998597 KTNFUNPPUCSHEA-FQEVSTJZSA-N 408.458 2.215 0 40 HEAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(N)=O)c1ccc(C(F)(F)F)cc1 220047200 ROCILMCIWGPTHQ-UHFFFAOYSA-N 415.393 2.209 0 40 HEAB COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCCC(=O)OC 223717858 CBJKJDAYQACGMV-MOPGFXCFSA-N 402.520 2.455 0 40 HEAB CCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)C1 225525817 GKFIMAQGFONZDA-CYBMUJFWSA-N 410.521 2.214 0 40 HEAB COc1ccc([C@@H](CC(=O)N2CCN(c3ccccc3)CC2)NS(C)(=O)=O)cc1 225956998 GEWVWJXTNMNHKX-HXUWFJFHSA-N 417.531 2.024 0 40 HEAB CNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CN(C(=O)COc1ccccc1)CC2 257236570 HCTVOYJNNFFCPA-IBGZPJMESA-N 409.490 2.165 0 40 HEAB CC(=O)N[C@@]12CN(CC(=O)NC3CCCCC3)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2 257254640 KEBLKTNNDKREMY-JRFVFWCSSA-N 412.578 2.319 0 40 HEAB CS(=O)(=O)Cc1cccc(C(=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 257268710 MMVUVMXKLADEHR-UHFFFAOYSA-N 421.418 2.369 0 40 HEAB COc1ccc(NC(=O)c2nnc3n2C[C@H]2CN(Cc4nccs4)C[C@@H]2C3)cc1 306124428 BPNFUMXSYZETSI-UONOGXRCSA-N 410.503 2.300 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccccc2OC)cc1Cl 408556019 BWIKNYQHRMRUGQ-GFCCVEGCSA-N 412.895 2.340 0 40 HEAB C[C@H](C(=O)OCC(=O)Nc1ccccc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408652348 CIWVGJKGNLJNQR-BTDZUBADSA-N 404.850 2.241 0 40 HEAB CCS(=O)(=O)N(CC(=O)Nc1cccc(C(C)=O)c1)c1ccc2c(c1)OCO2 408706170 WPIRRNITUSAKOU-UHFFFAOYSA-N 404.444 2.413 0 40 HEAB CNS(=O)(=O)c1ccccc1N1CCN(C(=O)NCC[C@H]2C[C@H]3CC[C@H]2C3)CC1 590092919 CPEZFLGTWDAKKV-BZSNNMDCSA-N 420.579 2.253 0 40 HEAB OC[C@H]1[C@H](O)C[C@@H](NCc2cccnc2)[C@@H]1Cc1ccnc(COc2ccccc2)n1 604382619 VAFISSNGLJRUHO-SSGKUCQKSA-N 420.513 2.141 0 40 HEAB biogenic,in-vitro NC(=O)[C@@]1(O)CCN(C(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccc(F)cc23)C1 671812596 OTOOQJRVRWWWKQ-JOCHJYFZSA-N 413.424 2.494 0 40 HEAB Cn1cc(-c2cnc(OC3CCN(C(=O)c4n[nH]c5ccccc45)CC3)nc2)cn1 1889258628 YFJFJAQXZYIXKC-UHFFFAOYSA-N 403.446 2.437 0 40 HEAB CCCCN(C(=O)COc1ccc(C)cc1OC)c1c(N)n(CCC)c(=O)[nH]c1=O 3402362 QYVBKNFEUARKGF-UHFFFAOYSA-N 418.494 2.058 0 40 HEAB O=C(NCc1cccnc1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1 4766487 RBNFUHIHJAITTG-UHFFFAOYSA-N 400.438 2.258 0 40 HEAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCc1ccncc1 4857959 UROPPKHIVPEWGN-UHFFFAOYSA-N 403.504 2.388 0 40 HEAB C[C@@H](OC(=O)c1ccc2c(c1)CCCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1 5504691 SEAMDSOOXBMCND-CYBMUJFWSA-N 402.472 2.397 0 40 HEAB C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 6472639 PGQOWJBTWKJAQR-FZKGQWBKSA-N 419.518 2.159 0 40 HEAB Cn1c(SCC(=O)c2ccc(NS(C)(=O)=O)cc2)nnc1-c1ccncc1 6800792 CPZLHCSZHNHKPK-UHFFFAOYSA-N 403.489 2.224 0 40 HEAB O=S1(=O)CC[C@@H](N(C[C@@H]2CCCO2)S(=O)(=O)c2ccc3ccccc3c2)C1 7216108 NQIFFBRQFCAXLH-MSOLQXFVSA-N 409.529 2.197 0 40 HEAB O=C(CCCNC1=NS(=O)(=O)c2ccccc21)OCCOc1ccc(F)cc1 9787150 DIGTZCYUYPXZHB-UHFFFAOYSA-N 406.435 2.267 0 40 HEAB Cc1ccc(COc2cccc(N3CCn4c3nc3c4c(=O)n(C)c(=O)n3C)c2)cc1 11692394 UAAVOVPAKJZDJF-UHFFFAOYSA-N 417.469 2.473 0 40 HEAB COc1cc([C@H]2NC(=O)NC3=C2C(=O)N(Cc2ccccc2)C3)cc(OC)c1OC 12346583 ZBYMIZVWQZMVGE-LJQANCHMSA-N 409.442 2.363 0 40 HEAB Cc1ccc(CC(=O)N[C@@H](C)C(=O)N2Cc3ccccc3OC[C@@H]2CN(C)C)cc1 12366231 NMGWCAXGKIQVFX-RXVVDRJESA-N 409.530 2.394 0 40 HEAB O=C1C[C@@H](C(=O)Nc2ccc(F)c(F)c2)c2c(nc(N3CCCCC3)[nH]c2=O)N1 12408313 QDTMIEMEKNNQDF-LLVKDONJSA-N 403.389 2.103 0 40 HEAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CNC(=O)C(=O)NC2CCCC2)c1 12624473 FVFDDNGVROCUKK-UHFFFAOYSA-N 422.485 2.361 0 40 HEAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1=COCCO1 12917816 QZKMFOSFOJWELM-UHFFFAOYSA-N 410.492 2.475 0 40 HEAB CCOC(=O)c1c(NC(=O)CN(CC(N)=O)CC(C)C)sc2c1CC[C@H](C)C2 12918811 YJGPQDYSWHXUPW-ZDUSSCGKSA-N 409.552 2.431 0 40 HEAB CCCc1nnc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(OC)cc2)s1 13551792 PBATWDOSFSTUIU-CQSZACIVSA-N 410.521 2.291 0 40 HEAB COc1cccc2cc(-c3nnc(NC(=O)[C@H]4CCCN(S(C)(=O)=O)C4)o3)oc12 13790744 CFBFZNCYJVCCGC-LBPRGKRZSA-N 420.447 2.102 0 40 HEAB CC(C)NS(=O)(=O)c1ccc(NC(=O)Cc2csc(N3CCCC3=O)n2)cc1 18086754 OSGTWHJOQMBCGX-UHFFFAOYSA-N 422.532 2.138 0 40 HEAB CC(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)c2cnn(-c3ccc(C)cc3)c2N)CC1 19213093 JJDBUQBEDVJMKS-FQEVSTJZSA-N 423.517 2.195 0 40 HEAB CN(CC(=O)Nc1ccc([C@H]2NC(=O)c3cccnc3N2C)cc1)Cc1ccncc1 19590922 YTBUDIJACHOKER-NRFANRHFSA-N 416.485 2.426 0 40 HEAB CC1(C)CS(=O)(=O)N(c2cccc(C(=O)Nc3ccc4c(c3)OCO4)c2)C1=O 19797486 HAIQMPAIMCMGCF-UHFFFAOYSA-N 402.428 2.370 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)NCc1ccc(F)cc1 20015720 YSPDLFIHVMTZDR-UHFFFAOYSA-N 400.859 2.425 0 40 HEAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H]2CCCc3ccccc32)cc1 20021142 CZJORWRMQRMADU-FQEVSTJZSA-N 418.515 2.184 0 40 HEAB COc1ccccc1CN1C(=O)[C@@H]2[C@@H](C(C)C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 20610791 GWRJPJGBVZPRFD-PWSZPPJVSA-N 419.481 2.272 0 40 HEAB biogenic O=C(Cc1ccccc1)NCC(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1 23642648 YFTVXTLXOFDXKF-UHFFFAOYSA-N 415.921 2.222 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)c1 24353047 YEKGSXVHWKEJFI-UHFFFAOYSA-N 402.472 2.187 0 40 HEAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)N(C)Cc2ccccc2)cc1C 28210073 OMOFIMTYAKQOHG-SFHVURJKSA-N 416.499 2.342 0 40 HEAB O=C(CS(=O)(=O)Cc1cc(Cl)c2c(c1)OCCO2)NCc1ccccc1F 40106119 JXSIPLXGXOPYFA-UHFFFAOYSA-N 413.854 2.482 0 40 HEAB CS(=O)(=O)Nc1ccsc1C(=O)N1CCC(C(=O)NCc2ccccc2)CC1 40135209 TYIJSYHFXZELMM-UHFFFAOYSA-N 421.544 2.288 0 40 HEAB O=C1CN(Cc2ccccc2F)[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 55408531 SOONKYXJWZSBBD-ZWKOTPCHSA-N 408.882 2.494 0 40 HEAB O=C(CN1CCN(c2ncccn2)CC1)Nc1ccccc1C(=O)Nc1ccccc1 57364084 NUKDSNOAMBMRDN-UHFFFAOYSA-N 416.485 2.490 0 40 HEAB CCc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc5c(c4)OCO5)ncn3n2)cc1 67208873 OOYZBYNIVFWYLF-UHFFFAOYSA-N 417.425 2.488 0 40 HEAB Cn1c(=O)c2c(c(-c3ccccc3)cn2C)n(CC(=O)Nc2ccc(F)cc2)c1=O 67235264 VLOVGNYBMZUEFT-UHFFFAOYSA-N 406.417 2.484 0 40 HEAB COc1ccc(N2C[C@H](C(=O)Nc3c4c(nn3C)CSC4)CC2=O)c(OC)c1 71288804 RQORCAHCJOHQEV-LLVKDONJSA-N 402.476 2.176 0 40 HEAB CCOC(=O)C1=NN(c2ccccc2)[C@H](C(=O)N[C@@](C)(COC)C(F)(F)F)C1 72303362 OFUFYDCKZQZHFV-YOEHRIQHSA-N 401.385 2.268 0 40 HEAB COc1ccc2cnn(CC(=O)N3CCc4[nH]c5ccccc5c4C3)c(=O)c2c1OC 72324751 XKNPABKGYYNKKX-UHFFFAOYSA-N 418.453 2.480 0 40 HEAB biogenic CNc1cc([C@H]2CCCN(C(=O)c3scnc3C)C2)nc(CN(C)C(C)=O)n1 72370165 BODPSWLKIVMZTR-AWEZNQCLSA-N 402.524 2.281 0 40 HEAB C[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1ccc2c(c1)OCCO2 84651785 ZGMAXPDOJRIHLG-YWKPPDPDSA-N 405.520 2.361 0 40 HEAB CCN1CC[C@@]2(CN(C(=O)N(C)C)CC23CCN(C(=O)c2ccsc2)CC3)C1=O 96036589 SFPWNLLDOJKXEZ-OAQYLSRUSA-N 418.563 2.206 0 40 HEAB Cc1cc(C(=O)N2CC[C@@H]3CN(CCc4ccccc4)S(=O)(=O)[C@@H]3CC2)no1 96145490 LFQQMRZYLRWQFK-IEBWSBKVSA-N 403.504 2.092 0 40 HEAB Cn1nnc(-c2ccc(OCC(=O)NC3CCN(Cc4ccccc4)CC3)cc2)n1 96231929 LDHOWEWQHXMLAP-UHFFFAOYSA-N 406.490 2.037 0 40 HEAB O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccccc1I 104276305 ANGNOTSSIBLUDR-CHPZLBCBSA-N 422.222 2.037 0 40 HEAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2[C@H]2CCCN21 104609820 BKDAMORCXLZHLW-MTXNFPGFSA-N 417.465 2.435 0 40 HEAB CCOC(=O)c1cc(NS(=O)(=O)c2nnc(NC(C)=O)s2)ccc1Cl 223041161 QPUDSNQZLQHPHZ-UHFFFAOYSA-N 404.857 2.127 0 40 HEAB CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)CC)c3ccccc3O2)s1 225680475 FDONISPRZHDOHO-GFCCVEGCSA-N 414.534 2.206 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N(C)C(=O)[C@H]2CCCCO2)CC1 257324513 WPAUOKQCNYRYJS-NNXSRULWSA-N 402.535 2.392 0 40 HEAB Cc1c(Cl)cccc1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(C)(=O)=O 260907978 VOKHGFHOBTXTDO-AWEZNQCLSA-N 424.906 2.371 0 40 HEAB O=C1N(Cc2ccncc2)CCO[C@]12CN(Cc1ccco1)C[C@H]2c1cccnc1 306132793 LSEZDQOYRQUHQK-GMAHTHKFSA-N 404.470 2.467 0 40 HEAB O=C(Cn1nc(C2CC2)ccc1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 575609310 VJWWKIRKYGRAQJ-UHFFFAOYSA-N 406.408 2.488 0 40 HEAB COc1ccc(-c2csc(C3=C(O)CN(CCS(=O)(=O)N(C)C)C3=N)n2)cc1 1547204213 SZUZRQYCHFAYEZ-UHFFFAOYSA-N 422.532 2.272 0 40 HEAB CN1CCN2[C@H](C1)C(=O)N(Cc1ccccc1)C21CCN(Cc2ccccn2)CC1 1772595367 PWIFUCRFRZVZCD-JOCHJYFZSA-N 405.546 2.032 0 40 HEAB Cc1cc2n(n1)C1(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC1)CC(=O)N2C 1772596179 PAOBRJIMBOLHQF-UHFFFAOYSA-N 408.911 2.391 0 40 HEAB Cc1nc2c(c(N3C[C@H]4CN(C(=O)c5cn(C)nc5C(F)F)C[C@@H]4C3)n1)CCC2 1888875877 ZPZOOQGFJBTWMM-STQMWFEESA-N 402.449 2.153 0 40 HEAB CN1CCN(c2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1 2381421 RUCMDQZNAIDCNI-UHFFFAOYSA-N 412.515 2.336 0 40 HEAB COc1cc(C(=O)NCCOC(=O)c2cccc(N(C)C)c2)cc(OC)c1OC 3234355 SPOBMYWAHCZDIK-UHFFFAOYSA-N 402.447 2.365 0 40 HEAB CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(I)cc1 3294747 XHOFTRWZSQXTTN-UHFFFAOYSA-N 404.204 2.072 0 40 HEAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCO)c(C)c1 6607202 GJVUIBNYNHIPBF-UHFFFAOYSA-N 418.559 2.344 0 40 HEAB Cc1cccc(NC(=O)CNC(=O)CSc2nnc(C(F)(F)F)n2C)c1C 7016319 WLIBQTNQWJBXAY-UHFFFAOYSA-N 401.414 2.298 0 40 HEAB CN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O 9341623 MYVOAAGVJGTDAE-UHFFFAOYSA-N 414.483 2.065 0 40 HEAB O=C(NCCC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)c1ccco1 9990593 RJBXVXAEYOULCN-UHFFFAOYSA-N 412.442 2.292 0 40 HEAB Cn1c(=O)c2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)ccnc2n(C)c1=O 10217039 DKVYVGOAQSZRMD-UHFFFAOYSA-N 424.404 2.382 0 40 HEAB CC(=O)N1CC2(CCN(C(=O)c3cnc4ccccn4c3=O)CC2)Nc2ccccc21 12086169 SGCKINGGOVPBRJ-UHFFFAOYSA-N 417.469 2.148 0 40 HEAB CC(=O)N1Cc2ccccc2OC2(CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2)C1 12365986 RTVDOAMXMHJYOM-NRFANRHFSA-N 407.514 2.359 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(C)n(C)n3)o2)cc1 12442998 WNGSGDIJQOYZQR-UHFFFAOYSA-N 418.479 2.061 0 40 HEAB CCOc1ccc(C(=O)N[C@@H](C(=O)NC[C@@H](C(C)C)N2CCOCC2)C(C)C)cc1 12735283 VFTKPBCXZZGQOK-LEWJYISDSA-N 419.566 2.313 0 40 HEAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CCc2nc(-c3cccs3)no2)C1=O 12794697 GWYSOYAIRZIBMU-LJQANCHMSA-N 411.443 2.229 0 40 HEAB CC[C@@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)Nc2ccc(C(=O)N(C)C)cc2)C1=O 14185124 DLSWLRZELMJWTO-QHCPKHFHSA-N 422.485 2.493 0 40 HEAB Cc1c(NC(=O)CCn2c(=O)n(C)c3ccccc32)c(=O)n(-c2ccccc2)n1C 14731634 BURPZARFOIGOPB-UHFFFAOYSA-N 405.458 2.167 0 40 HEAB COC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1S(=O)(=O)c1ccccc1 15676395 UULWNJGIUYMKNG-IBGZPJMESA-N 411.483 2.220 0 40 HEAB biogenic,in-vitro CO[C@H]1CCC[C@H](C(=O)N2CCC(c3nc4c(c(=O)[nH]3)CCN(C(C)C)C4)CC2)C1 19448455 SERCAHXESFRVQW-ROUUACIJSA-N 416.566 2.448 0 40 HEAB CCN(CC)C(=O)c1c[nH]nc1C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 19526269 LLNQDINCRUPLEC-UHFFFAOYSA-N 420.535 2.469 0 40 HEAB CN1C(=O)c2ccccc2C(=O)[C@@]2(C)CN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]12 19576403 QFDZPYHTGMLCIS-XLIONFOSSA-N 402.447 2.173 0 40 HEAB CNC(=O)c1[nH]c([C@H]2CCCN(C(=O)c3cnn(C)c3)C2)nc1-c1ccc(OC)cc1 19698828 YULPONSHLZHHRU-HNNXBMFYSA-N 422.489 2.198 0 40 HEAB COCCC(=O)N1CC[C@H](c2c(C(=O)N3CCOCC3)sc3ncccc23)C1 19702098 VAIBVKHXGHAFIH-AWEZNQCLSA-N 403.504 2.121 0 40 HEAB CNCc1cc(N(C)C)nc([C@H]2CCCN2S(=O)(=O)c2ccc(OC)c(C)c2)n1 19760858 RMOZFJNTKHMJLN-QGZVFWFLSA-N 419.551 2.105 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1 19857469 OHAYSZVYCGQFJL-SFHVURJKSA-N 416.499 2.274 0 40 HEAB COc1ccc(-c2noc(CSc3nnc(C[C@@H]4CCS(=O)(=O)C4)o3)n2)cc1 21625637 YIGISOFNJFTYJU-NSHDSACASA-N 422.488 2.398 0 40 HEAB CN1CCN([C@@H](CNC(=O)C(=O)Nc2ccc(F)cc2F)c2ccsc2)CC1 22766264 OQLPHNATVKGAHS-KRWDZBQOSA-N 408.474 2.070 0 40 HEAB CCOC(=O)c1c(NC(=O)CSc2nc(C(C)C)n[nH]2)sc(C(N)=O)c1C 23647569 ALAGRVZRZJXDOO-UHFFFAOYSA-N 411.509 2.304 0 40 HEAB CCC(=O)c1ccc(OC[C@@H](O)CSc2nnc(N3CCOCC3)n2CC)cc1 24832024 FOVZBHCFSBKFOX-MRXNPFEDSA-N 420.535 2.259 0 40 HEAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)[C@H]1CC(=O)N(Cc2ccccc2)C1=O 24843694 AHPGROZMBPSROY-FQEVSTJZSA-N 422.485 2.233 0 40 HEAB Cc1cc(CSc2ncccc2C(=O)NCc2ccc(S(N)(=O)=O)s2)no1 32740831 AFLNWPQYCOKLKJ-UHFFFAOYSA-N 424.529 2.309 0 40 HEAB COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)c1 32931357 MIFFFMCHCIXIFZ-UHFFFAOYSA-N 424.457 2.364 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccnn1C1CCCC1 35388105 FOKYATFDBGAJRR-UHFFFAOYSA-N 423.564 2.005 0 40 HEAB Cc1cc(NC(=O)CSCC(=O)N(CCc2ccccc2)CCN(C)C)no1 40121238 FDBBZQKIGZDGBM-UHFFFAOYSA-N 404.536 2.288 0 40 HEAB O=C(N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCC1)c1cccc(Oc2ccccc2)c1 58217532 FUIVQIKDECMHLM-WOJBJXKFSA-N 400.500 2.470 0 40 HEAB CS(=O)(=O)c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(C(=O)c2cccnc2)C1 72335800 IHGIHELBJNOPKZ-QGZVFWFLSA-N 423.498 2.357 0 40 HEAB COc1ccc(N2C[C@H](C(=O)NCCc3nnc(-c4ccccc4)o3)CC2=O)cc1 78976135 NBDLTANYDYDQDO-MRXNPFEDSA-N 406.442 2.457 0 40 HEAB CCOC(=O)N1CCc2nn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)cc2C1 96105695 SJXGETIYACWAEN-UHFFFAOYSA-N 424.379 2.415 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21)Nc1cc(F)ccc1F 101174304 GBJJQEJONKDELP-CVEARBPZSA-N 403.320 2.036 0 40 HEAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCCOc2ccccc2Cl)cc1 225089701 SOMRUAPZRWRJNQ-UHFFFAOYSA-N 408.863 2.351 0 40 HEAB Cn1cc(CN2C[C@H](c3cccnc3)[C@@]3(C2)OCCN(Cc2ccccc2)C3=O)cn1 306133912 MZDQKQLFWHTJCB-ISKFKSNPSA-N 417.513 2.212 0 40 HEAB O=C(N[C@H]1c2ncnn2CC[C@]12CCN(C(=O)Cc1ccco1)C2)c1ccccc1 306136884 QFQAKRARUJYUQC-UGKGYDQZSA-N 405.458 2.207 0 40 HEAB O=C(NCCc1ccccn1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 408710275 VNHXKFJKXDWKLO-UHFFFAOYSA-N 416.481 2.352 0 40 HEAB CC(=O)N1CCC(N2C[C@@H]3Oc4ccc(C(F)(F)F)cc4C(=O)N(C)[C@@H]3C2)CC1 514288674 QHNGQBIEILBCJR-AEFFLSMTSA-N 411.424 2.234 0 40 HEAB biogenic,in-vitro CNC(=O)[C@@H]1CN(C(=O)C2(c3ccccc3)CCOCC2)CCN1Cc1ccccc1 585261717 ADRWVHNEUIYYEE-QFIPXVFZSA-N 421.541 2.194 0 40 HEAB C[C@@]1(O)CCN(S(C)(=O)=O)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 604383113 KFFHJJXUWNKWSP-XYJFISCASA-N 412.508 2.143 0 40 HEAB biogenic,in-vitro COC(=O)CCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12 604403858 AQOGJYJNKJKXKL-NRFANRHFSA-N 421.453 2.261 0 40 HEAB biogenic CN(C1CN(c2ccc3nnc(C4CC4)n3n2)C1)S(=O)(=O)c1ccc(Cl)cc1 1565520806 RKQXKGWPPCIATR-UHFFFAOYSA-N 418.910 2.164 0 40 HEAB Cn1ccc(CN2CCN(c3cc(C4CCOCC4)nc(C4CC4)n3)CC2)cc1=O 1888876367 PTFMBPBKOUMYDG-UHFFFAOYSA-N 409.534 2.269 0 40 HEAB CCc1nnc2ccc(N3C[C@H]4CN(C(=O)[C@@H](C)Oc5ccccc5)C[C@H]4C3)nn12 1888921660 NXOPQUSIWHLZDX-ZACQAIPSSA-N 406.490 2.049 0 40 HEAB CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1 4724154 OAHTVJUWIKKZRB-LTGZKZEYSA-N 407.470 2.056 0 40 HEAB COc1ccc2[nH]cc(CCN[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3=O)c2c1 4728063 RYYAKJWQLRWILU-IBGZPJMESA-N 421.453 2.412 0 40 HEAB CCOC(=O)C1=NN(c2cccc(C)c2)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12 5022183 ONTWLJTVVSVKPA-MJGOQNOKSA-N 407.426 2.301 0 40 HEAB Cc1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2=O)cc1 6081677 HVTNQPRSTLMYQC-ZBFHGGJFSA-N 409.442 2.017 0 40 HEAB COc1cccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c1 6301539 OYIXSSNEUJHUNS-UHFFFAOYSA-N 406.460 2.049 0 40 HEAB Cc1ccc(C(=O)O)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cs1 6680852 ZYWQUEFPZAKJSP-UHFFFAOYSA-N 410.473 2.028 0 40 HEAB Cc1cc(I)ccc1NC(=O)CSc1nccc(=O)[nH]1 6995395 MBUHSTWZLXBWET-UHFFFAOYSA-N 401.229 2.414 0 40 HEAB Cc1cc(C)n2nc(C(=O)OCc3cc(=O)n4c5c(sc4n3)CCCC5)nc2n1 7161435 LEIFPQQHQPQPED-UHFFFAOYSA-N 410.459 2.046 0 40 HEAB CN1CCCN(C(=O)CCN2C(=O)c3ccccc3C2=O)c2nc3ccccc3nc21 8061633 SODPJOKZVUDKDU-UHFFFAOYSA-N 415.453 2.489 0 40 HEAB CCCN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2ccc(Cl)cc2)c(=O)n1C 8725144 FHGQQMYGTCGNHP-UHFFFAOYSA-N 400.870 2.204 0 40 HEAB O=C(CNC(=O)C(=O)NCc1ccco1)N[C@H](c1ccc(F)cc1)c1cccs1 8734326 BRVIMCUOXSMKHM-GOSISDBHSA-N 415.446 2.118 0 40 HEAB CN(CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1)[C@@H]1CCS(=O)(=O)C1 8940290 ULQUAWPWVZLHNS-IEBWSBKVSA-N 400.500 2.272 0 40 HEAB Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)c1C 9001572 PQUIZAFESQBISB-UHFFFAOYSA-N 415.453 2.257 0 40 HEAB CCOC(=O)[C@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1cc(OC)c(O)c(OC)c1 9262282 RVRWWWAYINNURJ-SJORKVTESA-N 411.414 2.480 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nccn1C 9491169 HKALCOGOEHELNE-UHFFFAOYSA-N 424.548 2.334 0 40 HEAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccc3c(c2)OCO3)c(=O)n(-c2ccccc2)n1C 9539927 DUKWMFHMCVPTLG-CQSZACIVSA-N 423.425 2.397 0 40 HEAB Cc1nnc(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)n1-c1ccccc1 9668997 XAOVJOCYRGYMBP-UHFFFAOYSA-N 408.487 2.497 0 40 HEAB COc1ccc(S(=O)(=O)NCCNc2ccc(Nc3cccnc3)nn2)cc1C 11796885 PDTZZBZPSKSRPL-UHFFFAOYSA-N 414.491 2.323 0 40 HEAB O=C(CNC(=O)c1ccco1)NCC(=O)Nc1cccc(C2SCCS2)c1 12845719 LYVCDVGOJXOKHX-UHFFFAOYSA-N 405.501 2.243 0 40 HEAB Cc1ccccc1-c1nnc(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)o1 14018279 WZWZQYKVTOJAGK-UHFFFAOYSA-N 414.487 2.325 0 40 HEAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2ccc(-n3cnnn3)cc2)CC1=O 15646070 PGSYOJYWCRECFU-LBPRGKRZSA-N 412.837 2.316 0 40 HEAB CCCCc1nn2c(=O)cc(COC(=O)CNC(=O)c3ccc(F)cc3)nc2s1 15733911 KBBHFGQRPMANQQ-UHFFFAOYSA-N 418.450 2.106 0 40 HEAB CNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2Br)cc1 16123179 KZSCHIWQZANBEX-UHFFFAOYSA-N 405.295 2.158 0 40 HEAB C[C@@H]1CCCCN1C(=O)CN1C[C@]2(CCC(=O)N(C)CC2)Oc2ccccc2C1=O 19496268 ZVJLSJDRYZCSBZ-UZUQRXQVSA-N 413.518 2.303 0 40 HEAB CCN1CCN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1 19527843 GFYYOFZBVLTHMD-UHFFFAOYSA-N 417.531 2.409 0 40 HEAB O=C(C1CCC1)N1CCC[C@H](N2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)C1 19699869 LLBPUMXSIKQRCR-FQEVSTJZSA-N 424.545 2.364 0 40 HEAB CNc1nc([C@H]2CCCN(C)C2)nc2c1CCN(C(=O)Cc1ccc(OC)cc1)C2 19707201 WMCKHWUZPNCVJH-KRWDZBQOSA-N 409.534 2.464 0 40 HEAB Cc1nn2c(=O)cc(CSc3nnc(NC(=O)c4ccco4)s3)nc2s1 20983399 STJTVFGYSMKULM-UHFFFAOYSA-N 406.474 2.449 0 40 HEAB CCc1nc2sc([C@@H](c3ccc(F)c(F)c3)N3CCN(CCO)CC3)c(O)n2n1 22854631 NMFZMIUWTHKKOO-MRXNPFEDSA-N 423.489 2.036 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(CC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)CC2)cc1 22930242 RGJKFMKJCQCCIJ-SFHLNBCPSA-N 400.567 2.492 0 40 HEAB O=C(C[C@@H](NCCCN1CCOCC1)C(=O)O)Nc1ccc(Cl)cc1Cl 24171863 KFDDFWPFTZHTHG-OAHLLOKOSA-N 404.294 2.087 0 40 HEAB O=C(CNC(=O)c1cccc(Cl)c1)NC[C@@H](c1cccs1)N1CCOCC1 32721177 LWVNTOHVMSVCIV-INIZCTEOSA-N 407.923 2.321 0 40 HEAB CCCS(=O)(=O)N1CCC(NC(=O)Cc2ccc(Br)cc2)CC1 32925056 SIYNDDWHKAMYOT-UHFFFAOYSA-N 403.342 2.312 0 40 HEAB CC(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(-n2cncn2)nc1 33008289 BOMIOYAUJSTVPL-IBGZPJMESA-N 417.473 2.466 0 40 HEAB C[C@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1 35268854 GJDIDMARLQIABW-RDJZCZTQSA-N 413.971 2.341 0 40 HEAB COc1ccc(CCNC(=O)c2cc(S(=O)(=O)NCc3ccco3)cn2C)cc1 40058399 QZAVTJHHZKYOFW-UHFFFAOYSA-N 417.487 2.078 0 40 HEAB COc1cc(NC(=O)Cn2nc3c4cccc(C)c4ncn3c2=O)cc(OC)c1OC 44166028 MZRNFMOYCRAYLY-UHFFFAOYSA-N 423.429 2.017 0 40 HEAB CCn1nc(-c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c2c(c1=O)CCCC2 46027581 PDVQTWJCAITEMA-UHFFFAOYSA-N 417.531 2.138 0 40 HEAB O=S(=O)(NC[C@@H](c1ccccc1)N1CCOCC1)c1cccc2nsnc12 48325361 ZGFZSMXUGOZTIN-INIZCTEOSA-N 404.517 2.043 0 40 HEAB COc1ccc(CNC(=O)Cn2nc3c(Oc4ccccc4)nccn3c2=O)cc1 49008466 PBJVOMAUYJQSRB-UHFFFAOYSA-N 405.414 2.008 0 40 HEAB CN(C(=O)Cn1cc(S(=O)(=O)N2CCCCCC2)ccc1=O)c1ccccc1 49410501 UWAYTNCTYDKYIJ-UHFFFAOYSA-N 403.504 2.076 0 40 HEAB O=C(CNC(=O)N1CCN(c2ccccn2)CC1)Nc1nc2c(s1)CCCCC2 49549520 KRYJZPYSFHSUJQ-UHFFFAOYSA-N 414.535 2.277 0 40 HEAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCC3)N1CCN(c2ccncc2)CC1 54643287 VKUULHGQOPBLID-UHFFFAOYSA-N 409.515 2.150 0 40 HEAB O=C(NCc1ccc(F)cc1)c1nccnc1C(=O)NCc1ccc2c(c1)OCCO2 71924343 ZGZINTAIDFYSQV-UHFFFAOYSA-N 422.416 2.247 0 40 HEAB COc1cc(CC(=O)N2CCC(c3n[nH]c4nccnc34)CC2)cc(OC)c1OC 72393771 OTBJAEDTGFOEPQ-UHFFFAOYSA-N 411.462 2.327 0 40 HEAB CS(=O)(=O)Cc1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)o1 83984733 KOXCHELVJOMQTC-UHFFFAOYSA-N 405.501 2.396 0 40 HEAB CC(C)[C@@H](O)C1(CNC(=O)CS(=O)(=O)Nc2ccc(N3CCCCC3)cc2)CC1 95987122 UALJPCFSNWYJEB-HXUWFJFHSA-N 423.579 2.332 0 40 HEAB CS(=O)(=O)c1ccc(CN2C[C@H](OCc3nc4ncccc4[nH]3)[C@H](F)C2)cc1 96112156 SKTGDJGRWWRZJW-WBVHZDCISA-N 404.467 2.101 0 40 HEAB biogenic,in-vitro COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1 103513473 CZFIZKOABJIXHJ-ZRNYENFQSA-N 419.412 2.431 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)N2CCc3cc(Br)ccc32)CC1 109236781 ZLCSJWAPQWDRNX-UHFFFAOYSA-N 401.326 2.400 0 40 HEAB C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34CO)[C@]13CC[C@@H]2[C@H]1CC(=O)O[C@@H]1O3 119164511 FFFIFOWBAUGBLY-NJFJKOGLSA-N 406.519 2.136 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C)cc3)no2)s1 223997126 LCLHMTGWNSMTFH-UHFFFAOYSA-N 422.492 2.066 0 40 HEAB Nc1nc(CCC(=O)N2CCC[C@@](O)(CN3CCc4ccccc4C3)CC2)cs1 257225993 FIRUYBLWXBAEIR-QFIPXVFZSA-N 414.575 2.460 0 40 HEAB Cc1nnnn1-c1cccc(C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)c1 257265188 LXRDKCONIKGHKU-UHFFFAOYSA-N 411.365 2.108 0 40 HEAB Cc1cccc(CN2CCC[C@]3(CN(C(=O)c4nccn4C)CC(F)(F)C3)C2=O)n1 306134137 NEDCBPYHDWKKQE-FQEVSTJZSA-N 417.460 2.414 0 40 HEAB Cc1nnc2c3ccccc3c(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nn12 580941101 UESXKLUCJKDODS-UHFFFAOYSA-N 416.441 2.277 0 40 HEAB CCOC(=O)C1CCC(NC(=O)NCCCN2C(=O)NC3(CCCCC3)C2=O)CC1 604464108 MOGAWSUUPUWVAN-UHFFFAOYSA-N 422.526 2.052 0 40 HEAB Cn1c(=O)c2c(ncn2Cc2coc(-c3ccc(F)c(C(F)(F)F)c3)n2)n(C)c1=O 1164673461 NHIATLGSLXJDTE-UHFFFAOYSA-N 423.326 2.295 0 40 HEAB CN1CCC(NC(=O)[C@@H]2CN(CC3CCOCC3)[C@H]3c4ccccc4OC[C@@H]23)CC1 1772595973 WRZDUQDGTOJMED-GIWBLDEGSA-N 413.562 2.305 0 40 HEAB CCC1(CC)NC(=O)N(CC(=O)Nc2ccc(I)cc2)C1=O 3319915 OSQBOJIMCOKACL-UHFFFAOYSA-N 415.231 2.340 0 40 HEAB O=C(CSc1nc2ccccc2n1CC(=O)N1CCOCC1)NC1CCCC1 4859235 MLBXAFRMEFYXCL-UHFFFAOYSA-N 402.520 2.046 0 40 HEAB CCOc1ccccc1NC(=O)Cn1cnc2c(nnn2-c2ccc(C)cc2)c1=O 5032598 HEANNOSTFRCDEB-UHFFFAOYSA-N 404.430 2.323 0 40 HEAB COc1cc2oc(=O)c(CC(=O)NCCCN3CCCC3=O)c(C)c2cc1Cl 5246179 AMCMWUGIDHSIBC-UHFFFAOYSA-N 406.866 2.435 0 40 HEAB C[C@@H](C(=O)NCC1CCCCC1)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 5931563 IASLWXRHPMDUJW-SFHVURJKSA-N 416.566 2.479 0 40 HEAB CCCN(C(=O)c1cccnc1OCC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 6218976 VHKULCVZQFRITE-UHFFFAOYSA-N 423.473 2.018 0 40 HEAB CC(C)NC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccncc1 6919099 ZFOLJKONVSZWNZ-UHFFFAOYSA-N 411.487 2.166 0 40 HEAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1cc(-c2ccccc2)[nH]n1 7029056 SVTQPZYHVCMLIK-GOSISDBHSA-N 407.426 2.134 0 40 HEAB O=C(COC(=O)C1(c2ccccc2)CCCC1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 7114513 IELIXCOIJIFQAL-GOSISDBHSA-N 405.516 2.220 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)CN2C[C@H](C(=O)OC)Oc3ccccc32)c1C 8191500 DVGSKPBDYMRQPK-QGZVFWFLSA-N 400.431 2.432 0 40 HEAB O=C1NC2(CCN(S(=O)(=O)c3cccc(F)c3)CC2)C(=O)N1Cc1ccccc1 8769362 XEGMPAITPCFUPE-UHFFFAOYSA-N 417.462 2.101 0 40 HEAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 8924126 CPTDXKCWVRMCLO-AOMKIAJQSA-N 413.474 2.232 0 40 HEAB Cc1cc(NC(=O)C(=O)N[C@@H]2C[C@H](C)CC(C)(C)C2)n(-c2nc(C)c(C)c(=O)[nH]2)n1 9038794 OOCQLAPPZZTZBW-XHDPSFHLSA-N 414.510 2.150 0 40 HEAB COc1ccc(-c2nc3[nH]c(=O)cc(NC(=O)c4ccc(OC)c(OC)c4)n3n2)cc1 9448020 QPYDUFDIIDXFDN-UHFFFAOYSA-N 421.413 2.363 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)O 9883904 FHUOIRKDJNZVMW-ABAIWWIYSA-N 402.900 2.354 0 40 HEAB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(C(=O)O)cc1)S(C)(=O)=O 10333784 TZTMJTPDHJLTQT-UHFFFAOYSA-N 407.404 2.006 0 40 HEAB CCCn1c(O)nnc1SCC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1 11651322 BXMKKZAGEWZSRT-UHFFFAOYSA-N 421.498 2.176 0 40 HEAB CCOc1ccc(N2CCn3c2nnc(C(=O)NCCc2ccccc2)c3=O)cc1 12234151 URYIFCGJMDOPBK-UHFFFAOYSA-N 405.458 2.161 0 40 HEAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(-c3ccc[nH]3)o1)n2CC 12519938 YRVXKZYMAKZGJA-UHFFFAOYSA-N 415.479 2.377 0 40 HEAB COc1ccc(C(=O)OCc2cn3cccc(C)c3n2)cc1S(=O)(=O)NC1CC1 12525177 PJIXGZCIGUJQNM-UHFFFAOYSA-N 415.471 2.449 0 40 HEAB CC(C)c1ccc([C@H](NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)C(C)C)cc1 12551878 FQFIUVAVOWVGQT-GOSISDBHSA-N 411.506 2.071 0 40 HEAB CNC(=O)c1ccc(CN(C)C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1 12995159 FTVZJVGGTKPABN-UHFFFAOYSA-N 424.526 2.424 0 40 HEAB Cc1nc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)sc1C(=O)O 14123836 IICSDMRKEXLKQX-ZDUSSCGKSA-N 409.489 2.332 0 40 HEAB COc1cccc(CC(=O)N2CCCC[C@@H]2c2nc(O)c3c(n2)CN(C(C)=O)CC3)c1 19018954 IDWBRTMNTCFYJQ-HXUWFJFHSA-N 424.501 2.392 0 40 HEAB O=C(c1cccs1)N1CCc2c(nc([C@H]3CCCCN3C(=O)C3CC3)[nH]c2=O)C1 19342839 RWEAGYZRKCFNKP-MRXNPFEDSA-N 412.515 2.494 0 40 HEAB C[C@@H](CNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CC1)N2)N1CCOCC1 19456502 QGRSNKLOAPEECF-CORIIIEPSA-N 401.433 2.031 0 40 HEAB Cc1nn(-c2cccc(C(=O)NCCS(=O)(=O)N3CCCC[C@H]3C)c2)c(O)c1C 19557352 XTHSWFYVLGVWFM-CQSZACIVSA-N 420.535 2.129 0 40 HEAB CNc1nc([C@H]2CCCN(C(=O)Cc3ccccc3)C2)nc2c1CN(C(C)=O)CC2 19707046 PAKAGMRLRBPVFG-SFHVURJKSA-N 407.518 2.372 0 40 HEAB Cc1ncc(C(=O)N2CCOCC2)c([C@@H]2CCCN2C(=O)CC2(O)CCCCC2)n1 19766705 SLTHYKYGLINRLA-SFHVURJKSA-N 416.522 2.006 0 40 HEAB CCOC(=O)[C@]1(Cc2ccc(O)cc2)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@H]21 20150418 DGAIGWIEGQQYBQ-AZXNSQLWSA-N 422.481 2.121 0 40 HEAB Cc1c(O[C@@H](C)C(=O)NCCCN2CCOCC2)ccc2c3c(c(=O)oc12)CCC3 20547448 YVQFMJZYMJDSOF-INIZCTEOSA-N 414.502 2.196 0 40 HEAB COc1ccccc1CN1C(=O)[C@@H]2[C@H](C(C)C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 20610789 GWRJPJGBVZPRFD-XHOYROJHSA-N 419.481 2.272 0 40 HEAB biogenic CC[C@H](C)[C@H](NC(=O)CSc1nc2ccccc2c2nc(C)nn12)C(=O)OC 21601733 SJXLNGXQGODULW-ZBEGNZNMSA-N 401.492 2.382 0 40 HEAB COc1ccc([C@@H](CNS(=O)(=O)c2ccc(F)c(C)c2)N2CCN(C)CC2)cc1 22795056 UOZZMIUCBWJGOE-OAQYLSRUSA-N 421.538 2.410 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(CC(=O)NCc3ccc(C)c(F)c3)CC2)cc1 22913305 QPNKYWRWPNOIBX-UHFFFAOYSA-N 412.509 2.315 0 40 HEAB Cc1nn(C)c2[nH]c(=O)c(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)c12 32827143 QGIWMZULYJKYJA-UHFFFAOYSA-N 411.481 2.299 0 40 HEAB O=C(CN1CCN(C(=O)CCCCc2nc3ccccc3s2)CC1)NC1CC1 35325185 STTGPNKYQVZLOC-UHFFFAOYSA-N 400.548 2.432 0 40 HEAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 35375290 HLDAZIGKCCKODR-UBMGKBNPSA-N 403.482 2.448 0 40 HEAB CCN(CC)C(=O)COC(=O)[C@H]1CC(=O)N(c2cc(Cl)c(OC)cc2OC)C1 35800649 IYWVROSTJMNQEM-LBPRGKRZSA-N 412.870 2.122 0 40 HEAB COC(=O)c1ccccc1N(C)C(=O)CN1Cc2c(OC)ccc(OC)c2[C@H](O)C1 40120256 CJCLVILSXXVFNA-QGZVFWFLSA-N 414.458 2.002 0 40 HEAB CCCCNC(=O)[C@H]1CC[C@H](C)N(S(=O)(=O)c2ccsc2C(=O)OC)C1 48313134 MXGAZTLHFAMONG-STQMWFEESA-N 402.538 2.240 0 40 HEAB CCc1nc(-n2cccc2)sc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1 49006254 HXCSBDDWYBPLCS-UHFFFAOYSA-N 404.517 2.116 0 40 HEAB Cc1cc(C)nc(Nc2nc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cs2)n1 49032275 AHPWEKZDCYTTQF-UHFFFAOYSA-N 412.475 2.485 0 40 HEAB Cc1ccc(CNC(=O)Cn2cc(S(=O)(=O)N3CCCCCC3)ccc2=O)cc1 49410534 NKCOVZPNINNCNQ-UHFFFAOYSA-N 417.531 2.038 0 40 HEAB O=C1N[C@@]2(COC3(CCN(C(=O)[C@H]4CCCO4)CC3)C2)Nc2ccc(Cl)cc21 72325494 RHRDZTVLUPKMLQ-UZLBHIALSA-N 405.882 2.152 0 40 HEAB CC(=O)OCc1ccc(CN2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)o1 72338939 XHNCFTSFAXHKJW-FQEVSTJZSA-N 419.503 2.285 0 40 HEAB CCOC(=O)C(C(=O)OCC)(C(=O)OCC)c1ccc(C(=O)c2ccccc2)[nH]1 77272235 OCRWZUNHMLTTST-UHFFFAOYSA-N 401.415 2.173 0 40 HEAB in-vitro CCOC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(OCC(N)=O)cc1 79190619 ZQWZZZWAKCZION-FXAWDEMLSA-N 409.394 2.113 0 40 HEAB biogenic O=C(O)c1cccc(C(=O)N2CCC[C@@H](NS(=O)(=O)c3cccc(F)c3)C2)c1 95445262 YHVOOGWHAFGKNZ-MRXNPFEDSA-N 406.435 2.107 0 40 HEAB Cc1ccnc([C@H](NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)C2CC2)n1 95448324 CWCFZMYZVKBORO-MGPUTAFESA-N 408.458 2.177 0 40 HEAB CC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3cccc(F)c3)c(=O)n12 100895671 ITXLBQUSDSNACF-KVRAFTKKSA-N 408.454 2.414 0 40 HEAB COCCCNS(=O)(=O)c1ccc(NCCc2ccc(OC)cc2)c(C(=O)O)c1 217601750 LCKHLCWJWQLCFP-UHFFFAOYSA-N 422.503 2.363 0 40 HEAB CCCNC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1)S(C)(=O)=O 223289447 DMKHXEBDGAKMFS-UHFFFAOYSA-N 403.504 2.227 0 40 HEAB COc1ccc(CCCNC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)cc1 224593350 KRNAELUMPHTPQR-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB Cc1csc([C@H](Cc2ccsc2)NC(=O)[C@@H]2[C@@H]3C(=O)N(C)C[C@@]34C=C[C@H]2O4)n1 247979456 WNSLDIUUAPVIIK-OYFMXXACSA-N 415.540 2.325 0 40 HEAB Cc1cncnc1N1CCN(C(=O)C2CN(c3cc(-c4ccccc4)ncn3)C2)CC1 575414009 CACOYQQGSDXLHE-UHFFFAOYSA-N 415.501 2.027 0 40 HEAB CC(C)c1ccc(S(=O)(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1 575425268 XLYOLIVCIMXRGT-IAGOWNOFSA-N 401.550 2.167 0 40 HEAB CC(=O)N1CCN(CC2(O)CCCCC2)C[C@](O)(COc2cc(C)cc(C)c2)C1 585286696 HUURBTUOYKNPPH-HSZRJFAPSA-N 404.551 2.273 0 40 HEAB CCS(=O)(=O)C[C@H](C)NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 603459578 OSTBNBLZDSKGDT-LBPRGKRZSA-N 407.458 2.256 0 40 HEAB COc1ccc(C(=O)N2CCCCc3ccccc3OC[C@@H](O)[C@@H](O)CC2)cn1 643575660 XWFDXEHNTYQDAZ-RBUKOAKNSA-N 400.475 2.060 0 40 HEAB COCCn1cnc2c(N3C[C@H]4CN(C(=O)Nc5ccc(C)cc5)C[C@H]4C3)ncnc21 1888930647 PITAKRKVFUJIJX-CALCHBBNSA-N 421.505 2.381 0 40 HEAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2nc3ncccn3n2)cc1 923942 UDSLFMDIOPCMIQ-UHFFFAOYSA-N 424.442 2.186 0 40 HEAB CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1 3284704 PXLJASUUYAEGMN-INIZCTEOSA-N 422.528 2.497 0 40 HEAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1ccccc1 4853508 BABQTMSPSMIMMI-UHFFFAOYSA-N 414.439 2.485 0 40 HEAB Cc1ccc(C(=O)O[C@@H](C)C(=O)N2CCCC2)cc1S(=O)(=O)N1CCCCC1 4870953 CIYVMZNYOMFNKP-INIZCTEOSA-N 408.520 2.337 0 40 HEAB CCc1c(C(=O)OC)c2cc(NS(=O)(=O)CC)c(C)cc2n1S(=O)(=O)CC 4945021 KGUYLHHIGUIMON-UHFFFAOYSA-N 416.521 2.258 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nnc(C(C)C)s2)cc1 6778757 AZZIGFRSMPVZPZ-AWEZNQCLSA-N 410.521 2.462 0 40 HEAB O=C(NCc1cccnc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1 8254138 MQIHTWHOIWUMTF-DSKINZAPSA-N 418.501 2.073 0 40 HEAB biogenic,in-vitro COc1ccc(CN(C)[C@@H](C)C(=O)Nc2sccc2C(N)=O)c(OC)c1OC 8983140 CLUPIQRXDLOEHR-NSHDSACASA-N 407.492 2.332 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@@H]21)Nc1ccc(F)cc1F 9675225 JKJGGBJUVMZTIU-JKSUJKDBSA-N 421.310 2.175 0 40 HEAB COc1cc(Cl)c(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1OC 10592628 XACDMLOCTBLPSX-UHFFFAOYSA-N 403.822 2.389 0 40 HEAB O=C(Nc1nnc([C@@H]2CCCO2)o1)C1CCN(S(=O)(=O)c2cccs2)CC1 10971405 AZHYRDYSXBHJAD-LBPRGKRZSA-N 412.493 2.022 0 40 HEAB O=C(Cn1nc2c3ccccc3nc(C3CC3)n2c1=O)N1CCOc2ccccc21 12182484 BMLDSRBFVUWYKE-UHFFFAOYSA-N 401.426 2.347 0 40 HEAB O=C(NCc1ccc(CN2CCOCC2)cc1)[C@H]1CC(=O)N(Cc2ccccc2)C1 12971617 JOLBJEVRFJGKFI-QFIPXVFZSA-N 407.514 2.184 0 40 HEAB COCCNc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1 13510112 DULHOBFKOCNPEO-UHFFFAOYSA-N 419.485 2.052 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCCN1CCCC1)c1cc(Cl)cc(Cl)c1 13668742 BFYGSFCYPWEFOY-UHFFFAOYSA-N 408.351 2.362 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@H](CC)N(c2ccc(F)cc2)S(C)(=O)=O)CC1 13715611 RZLIITOGSJIPIT-KRWDZBQOSA-N 414.499 2.172 0 40 HEAB O=C(COc1ccc2cc(-c3ccccc3)c(=O)oc2c1)N[C@@H]1C=CS(=O)(=O)C1 13719055 PJXFSXMKXXCXHG-MRXNPFEDSA-N 411.435 2.266 0 40 HEAB CN1CCC(N(CCN2CCOCC2)C(=O)CCc2cn(C)c3ccccc23)CC1 19290398 MXUKYEMRKWSOCN-UHFFFAOYSA-N 412.578 2.366 0 40 HEAB O=C(c1cccc2c1C(=O)N(C[C@H]1CCCO1)C2)N1CCN(Cc2ccccn2)CC1 19401804 GSEJOYNXSBHQTQ-HXUWFJFHSA-N 420.513 2.174 0 40 HEAB Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)Cn3nc(C)ccc3=O)CC2)n1 19692145 PGASCZREYHIJRP-UHFFFAOYSA-N 406.490 2.062 0 40 HEAB COCC(=O)N1CCC[C@H](c2nc(C)c3c(n2)N(Cc2ccc(F)cc2)C(=O)C3)C1 19744450 NVATXIQWLVOVIR-INIZCTEOSA-N 412.465 2.366 0 40 HEAB Cc1nc([C@H]2CCCCN2C(=O)CCC(N)=O)ncc1C(=O)Nc1ccc(F)cc1 19765073 XVKVFTRCWROQIY-QGZVFWFLSA-N 413.453 2.496 0 40 HEAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2ccccc2C)cc1 19913226 VUKGYNJOLRHMMI-UHFFFAOYSA-N 401.532 2.273 0 40 HEAB CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccccc1 20283363 AGWLPAJCRKBNEH-LJQANCHMSA-N 415.490 2.133 0 40 HEAB CCCc1cc(=O)oc2c(C)c(OCC(=O)NCCCN3CCOCC3)ccc12 20546316 UTODKSBXWPYZJR-UHFFFAOYSA-N 402.491 2.271 0 40 HEAB O=C(C[C@@H]1CSc2nc3c(c(=O)n21)CCC3)N1CCN(c2ccc(F)cc2)CC1 22768866 CFTXNWHUIZXOPA-MRXNPFEDSA-N 414.506 2.257 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@]3(C)CC3(Cl)Cl)CC2)cc1 23155832 BDCHRBGGOMVQAF-OAHLLOKOSA-N 407.319 2.112 0 40 HEAB COc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCC(C(N)=O)CC2)cc1 23157271 XBHMKEQHEMRLIB-HNNXBMFYSA-N 401.492 2.100 0 40 HEAB CN1C(=O)c2ccc(NC(=O)NCc3ccccc3CN3CCOCC3)cc2C1=O 25093399 GLUIAMMPJHJAGY-UHFFFAOYSA-N 408.458 2.066 0 40 HEAB CC(C)(CNC(=O)CSc1ncnc2sc3c(c12)CCC3)N1CCOCC1 27120680 DJLFVSVHVJQLBU-UHFFFAOYSA-N 406.577 2.499 0 40 HEAB Cc1nc(N2CCN(C(=O)COc3ccccc3Cl)CC2)c2c(n1)c(C)nn2C 28559353 BHBGTTSSNJVRNH-UHFFFAOYSA-N 414.897 2.361 0 40 HEAB Cc1cccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 31058082 GEAINJMZTOBOBG-UHFFFAOYSA-N 402.516 2.265 0 40 HEAB COC(=O)c1ccccc1NC(=O)Cc1noc(C(=O)NC2CCCCCC2)n1 36357926 LKUYOEDVZZXEDO-UHFFFAOYSA-N 400.435 2.490 0 40 HEAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(C(=O)C(=O)NC(C)C)CC2)cc1 36385123 KCVDINPPDHYOTL-OAQYLSRUSA-N 422.529 2.344 0 40 HEAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(Cc2nc3ccccc3[nH]2)CC1 38670658 OBBSVYHRRRILPP-UHFFFAOYSA-N 417.469 2.174 0 40 HEAB CCN1CCN(c2ncc(-c3cc(=O)[nH]c(NCCc4ccccc4)n3)c(C)n2)CC1 39383781 TZQGLGOVULWBIG-UHFFFAOYSA-N 419.533 2.332 0 40 HEAB Cc1cccc(NC(=O)Cn2cnc3nc(N4CCSCC4)sc3c2=O)c1 45970710 RMKMWRDXIRCYPE-UHFFFAOYSA-N 401.517 2.353 0 40 HEAB CN(Cc1ccc(OC(F)F)cc1)C(=O)NCCCn1nc2n(c1=O)CCCC2 47160679 BWOOWUSUEVQGLS-UHFFFAOYSA-N 409.437 2.214 0 40 HEAB Cc1cccc(N2C(=O)CN(CCc3ccccc3F)[C@H]3CS(=O)(=O)C[C@H]32)c1 57747502 VMUXDJAGGROBIM-VQTJNVASSA-N 402.491 2.191 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@H]2C[C@H]2c2ccccc2F)CC1 58470150 WRGAJIWVICYGTE-HOTGVXAUSA-N 407.467 2.067 0 40 HEAB CC(=O)Nc1cc(F)c(F)cc1NC(=O)C1=NN(c2ccc(C)cc2)C(=O)CN1 60354752 HIGVIQLYNNGPGF-UHFFFAOYSA-N 401.373 2.120 0 40 HEAB NC(=O)C1CCN(C(=O)c2ccc(CS(=O)(=O)Cc3ccccc3Cl)o2)CC1 71119415 ZLHNZQRXZNAALZ-UHFFFAOYSA-N 424.906 2.386 0 40 HEAB COc1cc2c(cc1OC)CN(Cn1ncc3ccc(OC)c(OC)c3c1=O)CC2 79191487 PZKFQVXPBXYXFV-UHFFFAOYSA-N 411.458 2.447 0 40 HEAB biogenic COCc1n[nH]c(-c2ccc(NC(=O)CCN3C(=O)CC4(CCCC4)C3=O)cc2)n1 79477908 QYCNGXKMYRMUGA-UHFFFAOYSA-N 411.462 2.266 0 40 HEAB COC(=O)c1cccc(CS(=O)(=O)Nc2cc(C)nn2-c2ccc(C)nn2)c1 89652361 JDHOJMIMRRYQMU-UHFFFAOYSA-N 401.448 2.008 0 40 HEAB CN1CCN(C(=O)c2cc3c(c4ccccc4n3CC3CC3)n2S(C)(=O)=O)CC1 96146470 JKXGFRLYGHHJNB-UHFFFAOYSA-N 414.531 2.201 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@H]21)Nc1cccc(F)c1 101169255 VPPKTOPJFKURNR-HOTGVXAUSA-N 403.320 2.036 0 40 HEAB O=C(NCCN1CCOCC1)C1CCN(Cc2ccc(Br)cc2)CC1 219422326 YOUZIJKQQMCYEO-UHFFFAOYSA-N 410.356 2.110 0 40 HEAB COc1cc(CNC(=O)c2cccc(N(C)S(C)(=O)=O)c2)cc(OC)c1OC 222419866 IZSOSKJDZNFFNC-UHFFFAOYSA-N 408.476 2.038 0 40 HEAB Cc1ccc(C)c(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)N(C)C)c1 224187213 XYKDUSXZRCKWJU-UHFFFAOYSA-N 407.511 2.414 0 40 HEAB Cc1ccc2c(c1)O[C@H](C(=O)NCCOc1ccc(C)c(C)c1)CN2S(C)(=O)=O 224488436 UYEMNYHPTKRGLF-FQEVSTJZSA-N 418.515 2.334 0 40 HEAB Cc1nc(-n2cccc2)sc1C(=O)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1 225600451 XGDBTJRNYBJYQG-UHFFFAOYSA-N 424.530 2.373 0 40 HEAB CCc1nc(C)c(CN2CCO[C@@](COc3cccc(Cl)c3)(CC(N)=O)C2)[nH]1 257246127 ISPGAKLOAWBTJZ-FQEVSTJZSA-N 406.914 2.459 0 40 HEAB CC(=O)NC[C@H]1CCn2ncc(C(=O)N[C@H](C)c3noc(-c4ccccc4)n3)c2C1 504222774 IGAGMZBWNKOUJZ-HIFRSBDPSA-N 408.462 2.123 0 40 HEAB Cc1cc(C(=O)NC2CCN([C@H]3CCN(C)C3=O)CC2)c(C)cc1Br 556872818 RUQSCGGNCGRAEG-KRWDZBQOSA-N 408.340 2.491 0 40 HEAB CN(C)c1nc(CNS(=O)(=O)Cc2ccc(Cl)cc2)nc(N2CCCCC2)n1 575608557 VFYPSQJUHTVTIO-UHFFFAOYSA-N 424.958 2.201 0 40 HEAB Cc1ccc(NC(=O)C(=O)NCC[C@H](O)c2ccsc2)cc1N1CCCC1=O 585255014 BNZRUTNCVRZWRQ-KRWDZBQOSA-N 401.488 2.362 0 40 HEAB O[C@H]1CCN(CC2(O)CCCCCC2)C[C@]1(O)COc1cc(F)c(F)c(F)c1 585284180 VPAFYYVURAORSD-PXNSSMCTSA-N 403.441 2.366 0 40 HEAB COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C]3C)c12 1560410121 QPEJWOWSWCNHJL-UHFFFAOYSA-N 405.434 2.291 0 40 HEAB Cc1n[nH]c(C)c1S(=O)(=O)N1C[C@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@@H]2C1 1888876020 TYLOJTMUFAEZGP-CHWSQXEVSA-N 415.441 2.197 0 40 HEAB COc1ccc(OC)c(CN2CCN(C(C)=O)C[C@@H](Cc3cn4ccnc4cn3)C2)c1 2037838477 IPWUKZDBMOKCAW-SFHVURJKSA-N 423.517 2.270 0 40 HEAB CCOc1ccc(C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1 3403355 CXWDAWPDNPJVPE-UHFFFAOYSA-N 400.387 2.362 0 40 HEAB COC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC 3659401 KJTKUNSSGIODCY-CXUHLZMHSA-N 414.389 2.479 0 40 HEAB CSCC[C@H](NC(=O)[C@H](C)NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)O 4000252 FDWDMASCCAPMFS-GWCFXTLKSA-N 411.911 2.273 0 40 HEAB biogenic CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@@H]1c1ccccc1 5031501 GAXLJQUVEDXLFO-GOSISDBHSA-N 418.446 2.471 0 40 HEAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCCC[C@@H]1C)c(=O)n2CC(C)C 5188416 DAVKLJHPHVPIJU-DLBZAZTESA-N 417.554 2.367 0 40 HEAB COC(=O)C1=C(N)Oc2n[nH]c(C)c2[C@]12C(=O)N(Cc1ccccc1)c1ccccc12 5454061 XWMMOMUUPRHPMF-QHCPKHFHSA-N 416.437 2.287 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1C 5860774 ZDBREIWZNYLSPB-UHFFFAOYSA-N 410.517 2.125 0 40 HEAB COc1cc(/C=C/C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)ccc1O 5933615 NOBUAOPGNOVMHQ-SOFGYWHQSA-N 416.455 2.245 0 40 HEAB COC(=O)c1cc(O[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)cc(C(=O)OC)c1 7635300 QRXVJYZUDWKIBY-GFCCVEGCSA-N 412.398 2.012 0 40 HEAB COc1ccc(C(=O)NCc2ccccc2)cc1S(=O)(=O)NCc1ccncc1 7781143 BWBLLXWNAORKSR-UHFFFAOYSA-N 411.483 2.499 0 40 HEAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)Cn2c(C)csc2=O)cc1 7976142 JUIYAZITONGVOT-UHFFFAOYSA-N 406.460 2.357 0 40 HEAB CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)C1=O 8312983 CVIVHRUIVNEDNT-HXOBKFHXSA-N 423.469 2.190 0 40 HEAB Cc1ccc(Cn2cnc3c(cnn3CCNC(=O)Cc3ccccc3)c2=O)cc1 9016322 VBHOWGVOXSMYIY-UHFFFAOYSA-N 401.470 2.309 0 40 HEAB O=C(Nc1nc2c(s1)CCC[C@@H]2C(=O)N1CCOCC1)c1ccc2c(c1)OCO2 9103555 CTDWVKXXJKYZAH-ZDUSSCGKSA-N 415.471 2.403 0 40 HEAB O=C(Nc1nc2c(s1)CC[C@@H]2C(=O)NC[C@@H]1CCCO1)c1ccc2c(c1)OCO2 9132447 SSOOIGHICHTCQX-STQMWFEESA-N 415.471 2.449 0 40 HEAB Cc1ccc(N2CCn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)cc1C 9157062 TYGJLHWKJMZDCU-UHFFFAOYSA-N 422.533 2.151 0 40 HEAB COc1ccc(CN2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)cc1OC 12805563 AKJSRTKMWMMUNQ-UHFFFAOYSA-N 418.515 2.413 0 40 HEAB COc1ccc(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)NCc3cccc(OC)c3)[C@H]4C2=O)cc1 12892556 ZTZTWLCKGWFFER-XARGGIHNSA-N 420.465 2.307 0 40 HEAB Cc1ccc(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)cc1F 12982929 RAHQCNRPDAKUDV-UHFFFAOYSA-N 406.479 2.226 0 40 HEAB O=c1[nH]c2ccc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)cc2[nH]c1=O 13582180 HLSRFRJGLNELNE-UHFFFAOYSA-N 407.451 2.284 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2nnc(-c3ccccc3)o2)n(C)c1 18396440 LPMXWDBIQINWAV-UHFFFAOYSA-N 418.475 2.463 0 40 HEAB CC(C)(C)[C@H](Cn1ccnc1)NC(=O)c1cc(C2CC2)n([C@@H]2CCS(=O)(=O)C2)n1 19082230 JXEMJLOOLURXCL-QAPCUYQASA-N 419.551 2.161 0 40 HEAB Cc1cc(=O)c(C(=O)NCCCN2CCOCC2)nn1-c1ccccc1C(F)(F)F 22688257 IORNFXLNGQUVJF-UHFFFAOYSA-N 424.423 2.012 0 40 HEAB COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 24725887 YJAZNKSGMRKNQZ-CQSZACIVSA-N 402.900 2.098 0 40 HEAB CCS(=O)(=O)N1CCC(NC(=O)N[C@@H](C)c2ccc(NC(=O)C3CC3)cc2)CC1 26309889 AXQADFJMTLWNKW-AWEZNQCLSA-N 422.551 2.209 0 40 HEAB NC(=O)C1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)CC1 26536165 RHUXBZVDTAKHKZ-UHFFFAOYSA-N 421.906 2.478 0 40 HEAB Cc1nn(C)c2c(=O)n(C(C)C)c(N3CCN(C(=O)Nc4ccccc4)CC3)nc12 28556912 PFFBVZDEMBCCMR-UHFFFAOYSA-N 409.494 2.373 0 40 HEAB COCCNC(=O)CNC(=O)c1ccccc1C(=O)c1ccc(Br)cc1 32905554 PSBMXRCYRFBMHH-UHFFFAOYSA-N 419.275 2.173 0 40 HEAB O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCC[C@H]1c1ccncc1 32954919 FBKRPSNLNLORRM-IBGZPJMESA-N 400.504 2.241 0 40 HEAB COc1cccc(NC(=O)CN(C)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)c1 32966451 NJLGZOCZUJMWIG-UHFFFAOYSA-N 408.458 2.352 0 40 HEAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc(CN2CCOCC2)cc1 38831650 BBFMVXMAKRMQRE-UHFFFAOYSA-N 409.530 2.281 0 40 HEAB CC(C)(C)NC(=O)CN1CCCN(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1 40104169 FCHPJGJQRXYVRJ-UHFFFAOYSA-N 412.437 2.462 0 40 HEAB C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCO[C@H](c2ccc(Cl)cc2)C1 40154700 WJPWGLIYIUIVQB-ACJLOTCBSA-N 423.922 2.388 0 40 HEAB COc1ccccc1-c1c2c(=O)n(-c3nc(SC)n[nH]3)ccc2nc2nc(C)nn12 40398466 KDDXSRFFSRKCGE-UHFFFAOYSA-N 420.458 2.252 0 40 HEAB Cc1ccc(C(=O)N2CCN(c3ccc(N4C[C@H](C(=O)O)CC4=O)cc3)CC2)cc1 57354560 LLRLKMNPRZYRBF-GOSISDBHSA-N 407.470 2.395 0 40 HEAB CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@H]21 59191484 HDACQVRGBOVJII-XCZFOBESSA-N 416.518 2.383 0 40 HEAB COc1ccc2c(c1)OC[C@@H](C(=O)Nc1ccc(OC)c(NS(C)(=O)=O)c1)C2 60243721 MCTXTUBDANYEJM-ZDUSSCGKSA-N 406.460 2.265 0 40 HEAB CCN(CC)CCO[C@H]1CCN(CC(=O)N(C)CC(=O)Nc2ccccc2Cl)C1 72309460 LBEBQRWIKRFPFQ-KRWDZBQOSA-N 424.973 2.170 0 40 HEAB Cc1cc(-c2cc(=O)n(CC(=O)NC[C@@H]3CCCO3)nc2-c2cccs2)on1 72337043 BNHLSWBKIOZTTG-ZDUSSCGKSA-N 400.460 2.230 0 40 HEAB COc1ncc([C@]2(O)CC[C@H]3CN(Cc4c(OC)cccc4OC)C[C@H]32)c(OC)n1 72392579 FACVICFTIYEDGY-WTBBCNCBSA-N 415.490 2.241 0 40 HEAB O=C(NC[C@@]1(O)CCc2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1 77184938 RCPPEBUGMZPOQF-QFIPXVFZSA-N 414.527 2.425 0 40 HEAB CN(CCCC(=O)O)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 95969622 BCIWDPQNYLYLRU-ZDUSSCGKSA-N 402.900 2.064 0 40 HEAB CCCS(=O)(=O)N1CCC2(CC1)CCn1c(-c3ccc(C(N)=O)cc3)cnc12 96080105 OQUBLYIFNCQAPN-UHFFFAOYSA-N 402.520 2.126 0 40 HEAB O=C(c1ccccc1)N1CCC[C@]2(C(=O)NCC3CC3)CN(c3ncccn3)C[C@@H]2C1 96251350 QFSHCRDMTWDIJG-RDPSFJRHSA-N 419.529 2.362 0 40 HEAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 222812344 RTPWYCJXEMEIPP-HNNXBMFYSA-N 416.474 2.255 0 40 HEAB CC1CCN(CCCNC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)CC1 222812696 FKCOSLQHYYYWDV-KRWDZBQOSA-N 411.568 2.088 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@](O)(c2ccoc2)c2cccs2)cc1 245171818 XWNWUWLBHJOVJI-IBGZPJMESA-N 420.512 2.257 0 40 HEAB Cc1cc(C)cc(CN2CC[C@]3(CCn4c3nn(Cc3ccccn3)c(=O)c4=O)C2)c1 306142090 WPDYFELKWIKOSL-DEOSSOPVSA-N 417.513 2.013 0 40 HEAB Cc1cc(OC2CCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)nc(C)n1 390826297 HMJXMGDKZLMMTD-UHFFFAOYSA-N 418.519 2.027 0 40 HEAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCc1ccccc1 408591656 IYJQQUKZEFPZBV-UHFFFAOYSA-N 424.906 2.056 0 40 HEAB C[C@@H](C(=O)NCCSC(C)(C)C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704974 WNNHKMQISCMPRC-ZDUSSCGKSA-N 416.565 2.260 0 40 HEAB C[C@@H]1C[C@H]1N1C[C@@H](NC(=O)C2CCN(c3ccc4cccc(O)c4n3)CC2)CC1=O 509111251 XCZKOJRJIVWKTR-FHLIZLRMSA-N 408.502 2.282 0 40 HEAB Cn1cc(S(N)(=O)=O)cc1C(=O)Nc1ccc2c(c1)N(CC(F)F)CCS2 560123918 NUAFBUMBBDTWQI-UHFFFAOYSA-N 416.475 2.102 0 40 HEAB Cc1nc(N2CCOCC2)sc1-c1nnc(N2CCc3ccc(O)cc3C2)n1C 576386334 FECVQHOHBCRWIC-UHFFFAOYSA-N 412.519 2.352 0 40 HEAB COCCN(C)c1cnn([C@@H]2CCCN(C(=O)[C@@H](C)c3cccs3)C2)c(=O)c1 583621455 MTWXMLUTXUMGFN-JKSUJKDBSA-N 404.536 2.355 0 40 HEAB Cn1cc(C(=O)N2CCC[C@@]3(CCN(Cc4ccncc4)C3=O)C2)c(C(F)F)n1 585100975 OVQSTVQZMAJWCZ-HXUWFJFHSA-N 403.433 2.408 0 40 HEAB CC(=O)N1CCC[C@@H](CN2CCC(Cn3nc(-c4ccncc4)ccc3=O)CC2)C1 585503865 ZYOBHQIVEBOXKZ-FQEVSTJZSA-N 409.534 2.276 0 40 HEAB O=C1C[C@H](Nc2cccc(Cn3cccnc3=O)c2)C(=O)N1CCc1ccccc1 614567141 LYXYEPFQNPBARX-FQEVSTJZSA-N 402.454 2.074 0 40 HEAB Cc1ccc2c(c1)C(=O)O[C@](C)(C(=O)N[C@@H]1CCCN(c3nc(C)cc(O)n3)C1)C2 1645357536 WGUBLRITGJLPNG-ZHRRBRCNSA-N 410.474 2.056 0 40 HEAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2F)C2CC2)cc1 933199 PSSBWXCLHBKSQX-UHFFFAOYSA-N 412.508 2.429 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)cc1 2140513 NMMJQMRQMYERHR-PPLBCVRQSA-N 421.446 2.198 0 40 HEAB biogenic O=C(NCc1ccccc1)NC1(C(=O)N2CCN(c3ncccn3)CC2)CCCCC1 4400148 ZPXBDETWRBTVEP-UHFFFAOYSA-N 422.533 2.328 0 40 HEAB COc1ccc(N2C[C@H](NC(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1OC 4479834 DOOOVRVDGAGVOT-CQSZACIVSA-N 413.430 2.402 0 40 HEAB CC(C)CN(C(=O)COC(=O)c1ccc2ccccc2n1)[C@@H]1CCS(=O)(=O)C1 5079755 AFLAELJGUBPDBB-MRXNPFEDSA-N 404.488 2.063 0 40 HEAB CCNC(=O)[C@H](C)NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(C)cc2)c1 7644119 RKZBCAMZSLTSCL-HNNXBMFYSA-N 403.504 2.075 0 40 HEAB CCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1N1CCOCC1 7788476 JGXYGMQGGISCPS-UHFFFAOYSA-N 419.507 2.027 0 40 HEAB COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1OC 8110266 YWIVHUZPKWTOAH-OAHLLOKOSA-N 412.442 2.144 0 40 HEAB Cn1c(=O)c2c(-c3cccc(Br)c3)n(C(C)(C)CO)cc2n(C)c1=O 8587530 KFDLJYXLTRETLW-UHFFFAOYSA-N 406.280 2.196 0 40 HEAB Cc1cc(=O)n2nc(CC(=O)N3CCC(c4nc5ccccc5s4)CC3)nc2[nH]1 9306256 ALFRQAZGDWTQQC-UHFFFAOYSA-N 408.487 2.284 0 40 HEAB COc1ccc(OC)c(NC(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)c1 9513244 UBPIXMQDULOMGD-SFHVURJKSA-N 422.441 2.287 0 40 HEAB COC[C@@H](C)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O 11184879 YHSNNYXICCOHRE-OAHLLOKOSA-N 424.453 2.412 0 40 HEAB CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)NCCc2cn3ccccc3n2)cc1 12669177 VLRYYOVFBCMFJC-HNNXBMFYSA-N 400.504 2.384 0 40 HEAB Cc1cccc(NC(=O)CN2CCN(C(=O)CCNC(=O)c3ccccc3)CC2)c1C 12778216 VMWFTLWYRAXRQN-UHFFFAOYSA-N 422.529 2.206 0 40 HEAB COc1ccc(OCCN(C)CC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)cc1 12847895 SVYXYNDCJDGNBY-UHFFFAOYSA-N 400.435 2.091 0 40 HEAB O=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)NC[C@@H]1COc2ccccc2O1 13015750 ZAMHCKWEBLWWEI-VEGGFIAOSA-N 414.483 2.196 0 40 HEAB CC(=O)c1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)s2)CC1 15057693 VUTVLOBUEKTSRV-UHFFFAOYSA-N 421.544 2.204 0 40 HEAB COc1cc(OC)c(OC)cc1CN1CCN(C(=O)[C@@H](C)n2cc(Cl)cn2)CC1 19079149 UANUJLDMBZYSGZ-CQSZACIVSA-N 422.913 2.468 0 40 HEAB O=C(NCc1cccnc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20107510 OJOIOAFCIPNIKJ-HXUWFJFHSA-N 401.532 2.372 0 40 HEAB O=C(NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccccc1 22228629 ZRBXBYDWSUWGFR-UHFFFAOYSA-N 415.515 2.159 0 40 HEAB CCc1nc2sc([C@@H](c3ccccc3Cl)N3CCN(CCO)CC3)c(O)n2n1 22578197 PZKATGRBAPRZFH-MRXNPFEDSA-N 421.954 2.412 0 40 HEAB CC[C@@H](NC(=O)CN1CCN(CC(=O)N2CCCCC2)CC1)c1ccc(C)cc1 23266629 XKAMELOGAAVBJD-OAQYLSRUSA-N 400.567 2.192 0 40 HEAB O=C(CN1CCC(NC(=O)NC[C@@H]2COc3ccccc3O2)CC1)Nc1ccccc1 26283289 XNUQVTGSJOWXMC-LJQANCHMSA-N 424.501 2.229 0 40 HEAB O=C(Nc1ccc(F)c(NCC(=O)N2CCOCC2)c1)c1ccc2c(c1)OCO2 26796306 JXTQXPBDZSIHFO-UHFFFAOYSA-N 401.394 2.077 0 40 HEAB CC1CCN(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)CC1 28069382 CBHAAWVJORSPNR-KRWDZBQOSA-N 413.609 2.387 0 40 HEAB COc1cc(-n2ccc3c(cnc4nc(C(F)(F)F)nn43)c2=O)cc(OC)c1OC 36357307 XNMNNEFEFPWERE-UHFFFAOYSA-N 421.335 2.473 0 40 HEAB COC(=O)[C@@H](CC(C)C)NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc2c(c1)OCO2 36595014 FHIWAZQJPMPGNS-DNVCBOLYSA-N 414.462 2.383 0 40 HEAB biogenic CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1cccc([C@@]2(C)NC(=O)NC2=O)c1 40117809 KTDWBZRGCLOPCC-MGPUTAFESA-N 414.487 2.196 0 40 HEAB O=C(Nc1cccc(C(=O)N2CCOCC2)c1)[C@H]1CCCN(C(=O)N2CCCC2)C1 48252629 UKDGIBJFXNAMLM-SFHVURJKSA-N 414.506 2.025 0 40 HEAB COCCn1nc([C@@H]2CCCN(C(=O)c3cccc(OC)c3)C2)n(C2CC2)c1=O 77150345 WMAWHTWXZBUMFS-MRXNPFEDSA-N 400.479 2.055 0 40 HEAB CN1C(=O)C[C@@H](NC(=O)CNC(=O)c2ccc3c(c2)CCC3)[C@H]1c1ccc(F)cc1 89374721 NBAQAHABYRRPJM-DENIHFKCSA-N 409.461 2.132 0 40 HEAB CCCS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nnc(CC)s2)cc1F 95448006 TUHOVBWBWJKELA-UHFFFAOYSA-N 408.502 2.192 0 40 HEAB Cc1nc2ccc(F)cc2c(=O)n1CC(=O)Nc1ccc(C(=O)c2nccn2C)cc1 95474020 INHJYPMLNCXHLQ-UHFFFAOYSA-N 419.416 2.447 0 40 HEAB COc1ccc(-c2ccc(=O)n(CC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)n2)c(F)c1 95475371 UDGLVRNCQHXENX-QRQCRPRQSA-N 415.465 2.212 0 40 HEAB COc1ccc(NC(=O)COc2coc(CN3CCSCC3)cc2=O)c(OC)c1 95479385 YELUGPIYQVWCSO-UHFFFAOYSA-N 420.487 2.223 0 40 HEAB COc1ccc(C[C@@](C)(O)CNC(=O)c2ccccc2S(=O)(=O)C(F)F)cc1 206706014 WZTXAGKHPGGFFO-LJQANCHMSA-N 413.442 2.415 0 40 HEAB CC[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(c1ccc(OC)cc1)S(C)(=O)=O 220648169 BABKMLQXZOLYMH-QGZVFWFLSA-N 420.487 2.285 0 40 HEAB CCSc1nnc(NC(=O)CN(Cc2ccc(C)cc2)S(C)(=O)=O)s1 223111272 PZNHKIZMROAPLR-UHFFFAOYSA-N 400.551 2.359 0 40 HEAB COc1ccc(C(=O)NCCCOC(=O)c2snnc2-c2coc(C)n2)cc1 223862264 WYSRYCPLXUNKQM-UHFFFAOYSA-N 402.432 2.487 0 40 HEAB COc1ccc(CN(C)S(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1 224135397 DGONCNPAGIBOAK-UHFFFAOYSA-N 418.471 2.178 0 40 HEAB COc1ccccc1OCCNS(=O)(=O)c1ccc(OC)c(N2CCCC2=O)c1 224377431 FSXBUNRVTASTOS-UHFFFAOYSA-N 420.487 2.188 0 40 HEAB COc1ccccc1OC[C@@H](C)NC(=O)CN(Cc1ccc(C)cc1)S(C)(=O)=O 225722947 CCDMOEKXAWIZSD-QGZVFWFLSA-N 420.531 2.349 0 40 HEAB CCOC(=O)Cc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 226062640 ISIYIZMWDKICBN-UHFFFAOYSA-N 422.478 2.332 0 40 HEAB CNc1nc([C@@H]2CCN(C(=O)c3c(OC)cccc3OC)C2)nc2c1CN(C)CC2 257214127 CKQWJXYNTUYVNE-CQSZACIVSA-N 411.506 2.153 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)N1CCN(c2ccccc2)CC1 408596934 VEOBTJIPKIRMBW-KRWDZBQOSA-N 417.531 2.019 0 40 HEAB O=C(COC(=O)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2)c1ccc(OC(=O)C(F)(F)F)cc1 408668874 RFLQIELMIPHKGB-ALTYAODHSA-N 412.316 2.078 0 40 HEAB C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCNC(=O)Nc1ccccc1 524729071 BNJNJTAEAXNLSS-CECAUBDESA-N 408.458 2.034 0 40 HEAB biogenic COCCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 2938257 CEXHASLIYOUTJB-GOSISDBHSA-N 410.923 2.382 0 40 HEAB NC(=O)c1c(NC(=O)COC(=O)c2ccc3c(c2)OCO3)sc2c1CCCC2 3309307 MWFWEEZSPMTAHY-UHFFFAOYSA-N 402.428 2.250 0 40 HEAB COCCNC(=S)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 4133301 KIGJZWHSCDOVCZ-QGZVFWFLSA-N 405.520 2.039 0 40 HEAB C[C@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C(=O)Nc1ccc(C(N)=O)cc1 4546462 OUPQELMSZCZRIY-ZBEGNZNMSA-N 413.455 2.159 0 40 HEAB CC[C@@H](C)N(C(=O)COC(=O)Cc1coc2cc(O)ccc12)[C@@H]1CCS(=O)(=O)C1 4919740 NMCDVYLAZUGKGF-UKRRQHHQSA-N 423.487 2.038 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 4937878 YJNKLZOBGNWEEF-SNVBAGLBSA-N 412.851 2.383 0 40 HEAB O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NCc1ccco1 5107596 XNNPLTHDPLJVNM-UHFFFAOYSA-N 408.386 2.279 0 40 HEAB C[C@H]1CN(C(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)C[C@H](C)O1 5220125 RHGRMHVWCNGSBX-QWRGUYRKSA-N 417.413 2.289 0 40 HEAB CN1C(=O)C2(Cc3ccccc3N3CCN(c4ccccc4)C[C@@H]32)C(=O)N(C)C1=S 6672373 JSJFUCQUFKCGKQ-LJQANCHMSA-N 420.538 2.140 0 40 HEAB COc1ccc(CNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)cc1 8774828 UTDAUGGFYGJCNF-UHFFFAOYSA-N 423.448 2.242 0 40 HEAB Cc1cccc(C)c1OCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 8990924 JJTQCPCMAHWBAJ-HXUWFJFHSA-N 410.470 2.193 0 40 HEAB CC[C@H](C)[C@H](NC(=O)N1CC(O)=Nc2ccccc21)C(=O)N[C@@H](C(=O)O)C(C)C 8995727 PPCXCRNXNWQRBJ-VUCTXSBTSA-N 404.467 2.444 0 40 HEAB biogenic CCOc1ccccc1C(=O)NCC(=O)N(C)Cc1ccccc1N1CCOCC1 10901196 PCLNKIGIOGXYOY-UHFFFAOYSA-N 411.502 2.310 0 40 HEAB O=C(Cn1cnc2c(oc3nc(-c4ccco4)c4c(c32)CCC4)c1=O)N1CCOCC1 12322193 SSZIDGLRAGOLNX-UHFFFAOYSA-N 420.425 2.145 0 40 HEAB Cc1cccc(N(CC(=O)NCc2ccccc2)C(=O)c2snc(C(N)=O)c2N)c1 12472581 GJYKDIVYNFOECF-UHFFFAOYSA-N 423.498 2.096 0 40 HEAB O=C(CCNS(=O)(=O)c1ccccc1F)NCc1ccc(Cn2cccn2)cc1 12626006 RODLSUDWUDFBQH-UHFFFAOYSA-N 416.478 2.055 0 40 HEAB CCOC(=O)C1=C(C)N([C@@H]2CCS(=O)(=O)C2)C(=O)N[C@@H]1c1c(F)cccc1F 12818211 DZVTZSZEKZKHBG-BZNIZROVSA-N 414.430 2.055 0 40 HEAB O=C(CCC1CCCC1)N1CCN(C(=O)CCN2C(=O)COc3ccccc32)CC1 12945792 AVRDGUGYLFKJTN-UHFFFAOYSA-N 413.518 2.443 0 40 HEAB CCCCc1c(-c2ccccc2)n(CCOC)c2nc3c(c(=O)n(C)c(=O)n3C)n12 15108293 OLOCLQWTSIVDLF-UHFFFAOYSA-N 409.490 2.342 0 40 HEAB COc1cc2c(cc1OC)CN(CN1C(=O)C(=O)N(Cc3cccs3)C1=O)CC2 15260640 BXEFLAIFADIHJB-UHFFFAOYSA-N 415.471 2.072 0 40 HEAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 16025135 LRBIMRVFMWSMMB-UOKDPKOQSA-N 419.481 2.154 0 40 HEAB Cc1ccc(-n2ncc(C(=O)C3CCN(C(=O)[C@@H](C)N4CCCC4=O)CC3)c2N)cc1 19213309 WPDGNMADIRGTRO-MRXNPFEDSA-N 423.517 2.195 0 40 HEAB O=C(CCn1cnnn1)N1CCC([C@H]2CCCCN(CCc3ccccc3)C2=O)CC1 19744040 NVDWWVULMYTBDH-OAQYLSRUSA-N 424.549 2.173 0 40 HEAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccccc1F 20458674 BPIYFRVUELVFJE-UHFFFAOYSA-N 405.451 2.357 0 40 HEAB CCS(=O)(=O)c1ccc(O)c(NC(=O)[C@H]2CC(=O)N(C)[C@H]2c2ccccc2)c1 20716878 HSKBABXSBWVVDI-KXBFYZLASA-N 402.472 2.344 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)C3(c4ccc(F)cc4)CC3)CC2)cc1 23017906 RIFQXEUDESYFAZ-UHFFFAOYSA-N 418.490 2.399 0 40 HEAB CCOC(=O)c1sc(NC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)nc1C 23269285 PGPHMSJOMBRLIK-UHFFFAOYSA-N 408.480 2.164 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)N2CCC(NC(=O)c3ccccc3)CC2)c1 24366353 DSRGOOCAZQVSPI-UHFFFAOYSA-N 402.472 2.056 0 40 HEAB O=C(Nc1ccccn1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 24746426 DQHUQJXKXREREM-UHFFFAOYSA-N 417.487 2.282 0 40 HEAB CC(=O)c1cccc(S(=O)(=O)NCCC(=O)Nc2ccc3c(c2)OCCCO3)c1 24860004 YSFBYJNMGICPIW-UHFFFAOYSA-N 418.471 2.358 0 40 HEAB Cc1cc(Br)ccc1NC(=O)CN(C)[C@@H](C)c1nc(N)nc(N(C)C)n1 27353617 MABBSZVNJOXMSK-NSHDSACASA-N 422.331 2.222 0 40 HEAB C[C@H]1CN(c2ccc(C(=O)Nc3ccc(N4CCN(C)CC4)nc3)cn2)C[C@H](C)O1 30037786 FFIXYJOKWNIBJQ-IRXDYDNUSA-N 410.522 2.094 0 40 HEAB Cc1ccc(C(=O)CSc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)s1 31754101 CVGMKKOBRYEDIF-UHFFFAOYSA-N 411.574 2.363 0 40 HEAB Cc1cc(C(=O)NCc2nncn2-c2ccccc2)cc(S(=O)(=O)N(C)C)c1C 32912057 IVEIVRKCEXGCPZ-UHFFFAOYSA-N 413.503 2.064 0 40 HEAB O=C(CCCNS(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1 46084634 MPSWQTGRFVICQM-UHFFFAOYSA-N 401.532 2.090 0 40 HEAB Cc1oc(C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc1S(=O)(=O)N1CCCC1 49612503 JZFBRVXBKOAAFQ-LBPRGKRZSA-N 419.459 2.344 0 40 HEAB C[C@@H](C(=O)Nc1ccc(NC(=O)CCS(=O)(=O)C2CCCC2)cc1)n1cncn1 49682660 MVFBDVDNUFDACU-AWEZNQCLSA-N 419.507 2.164 0 40 HEAB CCN(CC)C(=O)c1cnc(N(C)C)nc1-c1ccc(CNC(=O)CCOC)cc1 57774270 JQIGWFAVOIOHBV-UHFFFAOYSA-N 413.522 2.344 0 40 HEAB COc1ccc2c(c1)CCc1cc(C(=O)NCCN3CCCS3(=O)=O)sc1-2 61598046 KCXAJSHTNARSDL-UHFFFAOYSA-N 406.529 2.288 0 40 HEAB COc1cc(F)ccc1-c1ccc(=O)n(CC(=O)Nc2c3c(nn2C)CSC3)n1 61717967 AEYRRXYCGKGEJX-UHFFFAOYSA-N 415.450 2.177 0 40 HEAB O=C(CCCCCn1cnc2ccccc2c1=O)NCCc1nnc2ccccn12 72403960 MMHLSYABYWJHOI-UHFFFAOYSA-N 404.474 2.359 0 40 HEAB O=C(CN1CCN(Cc2cc(Br)cc3cccnc23)CC1)NC1CC1 78724199 JXZDGLUJYCNXMS-UHFFFAOYSA-N 403.324 2.394 0 40 HEAB COCCN1Cc2c(C(=O)N3CCCCCC3)ncn2-c2ccccc2S1(=O)=O 96147416 QKHLNFKDNXIDDW-UHFFFAOYSA-N 418.519 2.039 0 40 HEAB Cc1noc(C)c1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 96319193 UDOWATZJGIZXBI-UHFFFAOYSA-N 414.490 2.350 0 40 HEAB Cn1c(=O)/c(=C/c2ccc3c(c2)OCCO3)s/c1=C\C(=O)c1ccc(Cl)cc1 96766013 AVKFVJAHPYMKNL-YZLQMOBTSA-N 413.882 2.364 0 40 HEAB CC(C)n1[nH]cc/c1=N\C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 105840792 JQVVPXCBRVSLQA-NCELDCMTSA-N 417.469 2.320 0 40 HEAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cc(OC)cc(OC)c1 222620462 ISCBUEPADANXFU-CQSZACIVSA-N 404.438 2.385 0 40 HEAB COc1cccc(OC)c1CNC(=O)C[C@@H](NS(C)(=O)=O)c1ccc(F)cc1 225942902 RNYCLPSDXSUSOC-MRXNPFEDSA-N 410.467 2.140 0 40 HEAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCCN(C(=O)Cc2ccccc2Cl)CC1 245108462 SYDOTGBJKQZXAY-UHFFFAOYSA-N 410.927 2.146 0 40 HEAB CS(=O)(=O)N(CCCC(=O)N[C@H]1C[C@H]2CC[C@H]1C2)c1ccc2c(c1)OCCO2 250939140 HZGICDSMJZOKQH-ZOBUZTSGSA-N 408.520 2.309 0 40 HEAB CC(=O)N1CCN([C@H]2CCN(C(=O)c3oc4cc(C)ccc4c3C)CC[C@@H]2O)CC1 257315494 VBRBMKGVYJUQKG-PMACEKPBSA-N 413.518 2.179 0 40 HEAB O=C(c1c[nH]nc1[C@@H]1CCCN(S(=O)(=O)c2ccc(F)c(F)c2)C1)N1CCCC1 257332216 XWGWDTUKNYFKOW-CYBMUJFWSA-N 424.473 2.492 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1 408611433 WZQLZVBJFQSEDG-CYBMUJFWSA-N 406.460 2.162 0 40 HEAB CC[C@H](C)N([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1 575424275 UMKLKHIJLGTCLX-AAEUAGOBSA-N 410.355 2.425 0 40 HEAB COC[C@@H]1CC2(CCN(C(=O)c3cc(OC)no3)CC2)CN1Cc1cccnc1 585103851 RRESNEMUPCHAAZ-KRWDZBQOSA-N 400.479 2.222 0 40 HEAB CC(C)CCNC(=O)CN(C[C@H]1CCCO1)C(=O)CCC(=O)Nc1nccs1 4399764 FCIXSBOEXRHTFN-OAHLLOKOSA-N 410.540 2.032 0 40 HEAB Cn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2ccccc2c1=O 5046214 FVOHOJXOALKBEC-UHFFFAOYSA-N 414.512 2.313 0 40 HEAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NCc2ccccc2Cl)C1=O 5450162 JWNJSTSMGZAIFH-FQEVSTJZSA-N 415.833 2.152 0 40 HEAB O=C1C(=O)N(C2CCCC2)C(=O)N1Cc1cc2c(cc1Br)OCCO2 5628599 HUGDOAIFPAGORZ-UHFFFAOYSA-N 409.236 2.454 0 40 HEAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nncn1-c1ccccc1F 6129138 UOBOIMZFVMOCHB-UHFFFAOYSA-N 404.448 2.343 0 40 HEAB Cn1c(SCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1C1CC1 7235311 PVWVHFWJXFJNPV-UHFFFAOYSA-N 406.533 2.452 0 40 HEAB O=C(CSc1nnc(-c2ccco2)o1)N1CCN(C(=O)c2cccs2)CC1 7427798 RMBGIVSFCRLTRF-UHFFFAOYSA-N 404.473 2.468 0 40 HEAB CCOC(=O)c1sc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)nc1C 8016861 BBWFQNPXBSUOPG-UHFFFAOYSA-N 408.505 2.321 0 40 HEAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCn1nnc2ccccc2c1=O 8137144 VGRCOQJDWDPJRB-UHFFFAOYSA-N 407.213 2.029 0 40 HEAB O=C(NC[C@@H]1CCCO1)c1cn(C[C@H]2CCCO2)cc2c(=O)n(-c3ccccc3)nc1-2 9663303 QPXULZFZMCZQPX-ZWKOTPCHSA-N 422.485 2.227 0 40 HEAB O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(OC(F)F)cc1 9703725 RYHPQFRBSFDEHP-UHFFFAOYSA-N 416.336 2.243 0 40 HEAB COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1ccc(NC(=O)c2ccco2)cc1 11527051 JGYKFERIGPRFPM-UHFFFAOYSA-N 415.427 2.440 0 40 HEAB COc1ccc(CCC(=O)N2CCC(O)(Cn3cnc4ccccc4c3=O)CC2)cc1 12187024 PTVJOMVUDLISKD-UHFFFAOYSA-N 421.497 2.391 0 40 HEAB O=C(c1cscn1)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1 12187117 PQZMTGWELFLVKS-UHFFFAOYSA-N 404.879 2.174 0 40 HEAB CNC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 13097228 XKVHUIBJNZAHDQ-UHFFFAOYSA-N 413.858 2.146 0 40 HEAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)Nc2ccc(NC(C)=O)cc2)C1=O 14197781 FLKQOUKDYCIBQD-JOCHJYFZSA-N 424.457 2.449 0 40 HEAB CC(=O)Nc1cc(C)c(S(=O)(=O)N2CCN(Cc3ncccc3C)CC2)cc1C 19237819 DXKZYHWGQITSAS-UHFFFAOYSA-N 416.547 2.472 0 40 HEAB c1ccc(CN2CCc3c(nc(N4CCOCC4)nc3N3CCSCC3)C2)cc1 19372383 VGCFOVIZKQUZRN-UHFFFAOYSA-N 411.575 2.425 0 40 HEAB Cc1noc(C)c1Cc1ccc(C(=O)NCCS(=O)(=O)N2CCCCC2)s1 19581095 ZWNRHBBJUSUHPL-UHFFFAOYSA-N 411.549 2.489 0 40 HEAB O=C(Nc1nccs1)c1cc([C@@H]2CCN(S(=O)(=O)c3ccc(F)cc3)C2)n[nH]1 19707805 SIAABNQPKUHOHM-LLVKDONJSA-N 421.479 2.436 0 40 HEAB O=C(CCN1C(=O)NC2(CCCCC2)C1=O)N1CCN(Cc2ccccc2F)CC1 23442612 MHFZNXAUQAHWPM-UHFFFAOYSA-N 416.497 2.115 0 40 HEAB COc1ccc(CCNC(=O)N(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1OC 24690849 YXJCSRKFDKTQBN-CQSZACIVSA-N 421.519 2.296 0 40 HEAB Cc1cc(C)c(NC(=O)CNC(=O)c2sccc2S(=O)(=O)NC2CC2)c(C)c1 25041851 VPWWKFWSZQBSDD-UHFFFAOYSA-N 421.544 2.483 0 40 HEAB CCOC(=O)N1CCN([C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2=O)CC1 27791972 PKXATEYHCZXEIY-CYBMUJFWSA-N 400.262 2.399 0 40 HEAB COCCCN1C(=O)c2ccc(C(=O)Nc3nnc([C@@H]4CCCO4)s3)cc2C1=O 31812905 JFTQESBTHWSJFW-AWEZNQCLSA-N 416.459 2.274 0 40 HEAB O=C(CN1CCN(CCOc2cccc(Br)c2)CC1)N1CCCCC1 40013677 KZNKLYHRCRAOLY-UHFFFAOYSA-N 410.356 2.458 0 40 HEAB O=C(O)c1cccc(NC(=O)c2ccc(Cl)c(N3C(=O)CCS3(=O)=O)c2)c1 41181983 CVXKGSVNPYMCMG-UHFFFAOYSA-N 408.819 2.357 0 40 HEAB O=C1C[C@]2(CCC(=O)N(CC(=O)N3CCC(O)CC3)CC2)Oc2ccc(Cl)cc21 72327661 RQKRKUORXBRIJW-OAQYLSRUSA-N 420.893 2.040 0 40 HEAB CN1CCN(c2nccc(CN3C[C@H]4CC[C@](O)(c5ccc(F)cc5)[C@H]4C3)n2)CC1 72340412 BRNJLPNTXYLCOG-FHZYATBESA-N 411.525 2.097 0 40 HEAB FC(F)(F)c1ccnc(NCCN2CCOCC2)c1I 95437077 DYRDZRXQQIAYRV-UHFFFAOYSA-N 401.170 2.449 0 40 HEAB COc1cc2ncn(CC(=O)N3CCO[C@H](c4ccccc4)C3)c(=O)c2cc1OC 95480159 OFUCEHSMHLKLEZ-FQEVSTJZSA-N 409.442 2.014 0 40 HEAB COCCNS(=O)(=O)c1ccc(C(=O)NCc2ncc(-c3cccs3)o2)cc1 95962166 IBFVCGDKPKDKCA-UHFFFAOYSA-N 421.500 2.258 0 40 HEAB COc1cccc(CC(=O)N2CC[C@]3(C2)CN(c2cccc(F)c2)C(=O)CN3C)c1 96237930 AASYOPNVPVIBSU-QHCPKHFHSA-N 411.477 2.327 0 40 HEAB CCOC(=O)/C=c1\s/c(=C/c2cccc(F)c2)c(=O)n1CC(=O)c1ccccc1 96759303 MDEDZFRTLJPPGU-JFUXKBHTSA-N 411.454 2.104 0 40 HEAB CCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)CCCCc1cn[nH]n1 97162163 BEHKHWLAVSUGCV-UHFFFAOYSA-N 415.494 2.246 0 40 HEAB COc1cc2c(cc1OC)[C@@]13CC[C@@H]4C[C@@H]1[C@H]1[C@H]5C(=CCO[C@@H]6CC(=O)N2[C@H]3[C@H]65)CN14 100818740 YRHBITLOQHGPNA-UYESHSHPSA-N 420.509 2.498 0 40 HEAB Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)C2)cnn1C 102633105 MZEOJVDDSJQPHY-QSGXVVIFSA-N 408.568 2.070 0 40 HEAB C[C@H]1CN(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C(C)(C)C)cc3)C2=O)C[C@@H](C)O1 108825684 SRZZXDUGERGZOP-KIMHZCHSSA-N 401.507 2.387 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(C)=O)cc3)CC2=O)c1 138613279 OLZCJQNLXKWQDV-INIZCTEOSA-N 410.426 2.433 0 40 HEAB C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCO[C@@H](c2ccc(Cl)cc2)C1 195529419 WJPWGLIYIUIVQB-FZKQIMNGSA-N 423.922 2.388 0 40 HEAB CCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@H]21 245230073 LCLNPVOICLGHEA-ISJRUSPKSA-N 410.445 2.246 0 40 HEAB CCc1nccn1CC(=O)N1CCC[C@@](COc2ccc(F)cc2)(CC(N)=O)C1 257209874 BSFNKCAKXMLMFV-OAQYLSRUSA-N 402.470 2.148 0 40 HEAB O=C(NC1CCCC1)c1nnc2n1CC1(CC2)CCN(C(=O)Cc2ccco2)CC1 306135752 OZTWYARKXFSZSU-UHFFFAOYSA-N 411.506 2.341 0 40 HEAB COC(=O)c1cc(NS(=O)(=O)c2ccc(NC(C)=O)c(C)c2)cc(C(=O)OC)c1 408606079 LLKLURZRBNNAAL-UHFFFAOYSA-N 420.443 2.327 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)cc1Cl 408651510 BDYRPTXHMMGPEG-DIRVTVSLSA-N 423.252 2.282 0 40 HEAB CCCCNC(=O)CSC(Nc1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O 409379556 XRYQCVGTNJMQJF-UHFFFAOYSA-N 404.492 2.010 0 40 HEAB O=C(N[C@H]1CC(=O)N(CCOc2ccccc2)C1)c1cncn1-c1ccc(F)cc1 525550934 RCFLUCABXKEXCD-KRWDZBQOSA-N 408.433 2.421 0 40 HEAB O=C(Cc1c[nH]c2ccccc12)N1CCN(C(=O)c2cc(C(F)(F)F)n[nH]2)CC1 549770969 JJHFZUSDTYGSIN-UHFFFAOYSA-N 405.380 2.437 0 40 HEAB CC(C)c1nc(S(=O)(=O)NC[C@](O)(c2ccccc2)C2CCOCC2)cn1C 575613442 SAZLSQIAWKGCTA-FQEVSTJZSA-N 407.536 2.136 0 40 HEAB Cc1cc(N2CC[C@H](COc3ccc4nnc(C(F)(F)F)n4n3)C2)n2nccc2n1 1888911966 PYOKPOZBPFFKGF-LBPRGKRZSA-N 418.383 2.400 0 40 HEAB Cc1ncsc1C(=O)N1CCC2(CC1)NC(=O)[C@@H]1CN(Cc3ccccc3)C[C@@H]12 2056225288 ILPVGVMKZHIVHM-MSOLQXFVSA-N 410.543 2.304 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1C 2647676 PKUOZVAVQROELN-UHFFFAOYSA-N 402.403 2.375 0 40 HEAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1ccc2c(c1)OCCO2 4284850 WSOZUSHIGMYLNE-QFIPXVFZSA-N 407.426 2.180 0 40 HEAB CCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 4783457 AKBHJCBQBQLEPK-UHFFFAOYSA-N 417.487 2.308 0 40 HEAB COCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Cl)cc2)c1=O 4999968 RGAWZSPYGZLKBA-UHFFFAOYSA-N 401.850 2.492 0 40 HEAB Cc1cccc(N2CCCn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)c1 6276223 NMGSCRANPUSVRM-UHFFFAOYSA-N 422.533 2.233 0 40 HEAB CC(=O)c1ccc(OC[C@@H](O)CN2C(=O)N[C@](C)(c3cc(F)ccc3F)C2=O)cc1 7207125 CDFMJGIJVIIUJA-YCRPNKLZSA-N 418.396 2.374 0 40 HEAB COC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(C)on2)cc1 8417573 IRUCWYKHSYVIQJ-UHFFFAOYSA-N 403.391 2.060 0 40 HEAB COc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCSCC3)c(=O)[nH]c2c1 8582607 DMVMIDOYGUOXQU-KRWDZBQOSA-N 414.535 2.416 0 40 HEAB COc1ccccc1NC(=O)[C@@H](C)N(C)CC(=O)N1CCN(Cc2ccccc2)CC1 8729059 RQFBDKMEPNBJEF-LJQANCHMSA-N 424.545 2.298 0 40 HEAB Cc1cc(C)c(NC(=O)Cn2nc3n(c(=O)c2=O)CCN3c2ccc(F)cc2)c(C)c1 8848888 YIACYDBQZACGGD-UHFFFAOYSA-N 423.448 2.260 0 40 HEAB COc1cc(NC(=O)[C@@H]2CCCN(c3ncnc4[nH]cnc34)C2)cc(OC)c1OC 9059536 YWYYJMNHNIDISA-GFCCVEGCSA-N 412.450 2.234 0 40 HEAB O=C(CSCc1ccccc1)Nc1nnc(SCC(=O)N2CCOCC2)s1 9391034 MPXKGLWLHVPPNO-UHFFFAOYSA-N 424.573 2.361 0 40 HEAB COc1ccc(C)cc1Cn1c(=O)c(N2CCOCC2)nc2cc3c(cc21)OCCO3 9683193 OPJDJIRAQKHROJ-UHFFFAOYSA-N 423.469 2.370 0 40 HEAB Cc1ccc(CN(C)C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1 9733536 LGHPJRMYBLWVHO-UHFFFAOYSA-N 423.560 2.419 0 40 HEAB Cc1nc2c(C(N)=O)ncn2c(C)c1CCC(=O)NCc1coc(-c2cccs2)n1 10884978 CAAGDWONQWWPIE-UHFFFAOYSA-N 424.486 2.411 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(S(C)(=O)=O)c2)cc1 11315711 DWKRNTKOEWFASZ-GFCCVEGCSA-N 404.444 2.233 0 40 HEAB COc1cc2cc(N)c(C3CCN(C(=O)[C@H]4CC(=O)N(C)C4)CC3)nc2cc1OC 12087962 ZRZNPABCWWUTMK-HNNXBMFYSA-N 412.490 2.019 0 40 HEAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc2c1OCO2 12447828 BHJYQXRYNDTLHD-VIZOYTHASA-N 409.398 2.264 0 40 HEAB biogenic,in-vitro Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)NCCN3CCOCC3)c2)c1 12557227 IZRPDNUFMKKBLG-UHFFFAOYSA-N 417.531 2.166 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1OC 12804652 QYTYHAMENWPNOP-UHFFFAOYSA-N 418.515 2.145 0 40 HEAB Cc1[nH]nc2c1[C@H](c1cnn(C)c1)c1c(ncn3nc(-c4n[nH]cc4Cl)nc13)O2 17088105 CXHIHWLCAYRXER-NSHDSACASA-N 408.813 2.219 0 40 HEAB Cc1nc([C@@H]2CCCN(S(C)(=O)=O)C2)nc2c1CCCN2Cc1ccccn1 19752625 JOONZOZOHSQZOU-MRXNPFEDSA-N 401.536 2.272 0 40 HEAB COc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(C(C)=O)cc4)CC3)C2=O)cc1 19889692 CGBZMCWCPSRNJJ-OAQYLSRUSA-N 407.470 2.352 0 40 HEAB Cc1c(NC(=O)CN2CCN(Cc3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C 22036584 KOEQVFSNLZDGMR-UHFFFAOYSA-N 419.529 2.241 0 40 HEAB CCN(CC)C(=O)CSc1nnc(SCCOc2ccc(OC)cc2)n1N 22532935 JMBYZQNEALUEOK-UHFFFAOYSA-N 411.553 2.132 0 40 HEAB COc1ccc(NC(=O)c2ccc3c(c2)CCC3)cc1S(=O)(=O)N1CCOCC1 23322043 FQGIOWRHHPOCKX-UHFFFAOYSA-N 416.499 2.457 0 40 HEAB O=C(COc1ccc(F)cc1Br)N1CCN(C[C@@H]2CCCO2)CC1 23641916 YSXPNTLBJPYWNW-AWEZNQCLSA-N 401.276 2.290 0 40 HEAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O 24227169 MEVLIGKUTODYMP-UHFFFAOYSA-N 423.517 2.487 0 40 HEAB C[C@@H](C(=O)NC1CCCCCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 35277919 VANSKINCBKMQKT-INIZCTEOSA-N 411.543 2.360 0 40 HEAB CCOC(=O)C1CCN([C@@H](c2cccnc2)c2nnnn2Cc2ccccc2)CC1 57710806 LFHRBFKKFAJYPP-FQEVSTJZSA-N 406.490 2.481 0 40 HEAB COc1cccc(C(=O)N2CCN(C(=O)Nc3ccccc3)C[C@]3(CNC(=O)C3)C2)c1 96143359 ZPPSWMDSASDAMX-HSZRJFAPSA-N 422.485 2.191 0 40 HEAB O=C(NCc1cccs1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CC12CCOCC2 96241138 IXAADLVIVZDRLS-SFHVURJKSA-N 420.556 2.482 0 40 HEAB CCOC(=O)N1CCN(C(=O)Cn2ccc(=O)c3cc(Br)ccc32)CC1 225730528 CXWDSFSAWOURBZ-UHFFFAOYSA-N 422.279 2.065 0 40 HEAB CN(C)CCOc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CCOCC2)cn1 225944818 VFGDRDJOEWENDZ-UHFFFAOYSA-N 413.474 2.438 0 40 HEAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)NC[C@H]1CCCO1 408558957 TXRGTMKBYKSHFZ-GOSISDBHSA-N 416.499 2.112 0 40 HEAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2 408650426 FOJVZYWXZSCIRX-UCLYDKIOSA-N 408.248 2.437 0 40 HEAB O=S1(=O)CC[C@H](N(C[C@@H]2CCCO2)S(=O)(=O)c2ccc3ccccc3c2)C1 575422616 NQIFFBRQFCAXLH-ROUUACIJSA-N 409.529 2.197 0 40 HEAB OC[C@H]1[C@H](O)C[C@@H](NCc2ccc(F)cc2)[C@@H]1Cc1ccnc(-c2cccnc2)n1 604382371 PLUACQSWOXOCAK-GXRSIYKFSA-N 408.477 2.368 0 40 HEAB biogenic,in-vitro COCCC(=O)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643574956 FIQLQDQQUIFYMA-UHFFFAOYSA-N 418.534 2.329 0 40 HEAB COc1cc(C(=O)NC2CN(c3ncnc4ccsc34)C2)cc(OC)c1OC 1775975454 HJQPBSITFVLCPB-UHFFFAOYSA-N 400.460 2.336 0 40 HEAB Cc1noc(CN2CCCN(c3ccc4nnc(-c5cccc(F)c5)n4n3)CC2)n1 2298241805 BCBWLUCHIRADTD-UHFFFAOYSA-N 408.441 2.334 0 40 HEAB COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCO)CC(=O)N21 2126050 ZTMRUEOYZLKURH-CVDCTZTESA-N 419.481 2.244 0 40 HEAB biogenic COc1ccc2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1 2152528 REDQCJGVSFJQFC-SFHVURJKSA-N 411.410 2.170 0 40 HEAB biogenic Cc1c(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(=O)n(-c2ccccc2)n1C 3334196 LXIJMPAWVIHUGN-UHFFFAOYSA-N 420.878 2.038 0 40 HEAB C[C@H]1CN(C(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)C[C@H](C)O1 3340503 SLMNEJYRHTUICD-GJZGRUSLSA-N 411.531 2.464 0 40 HEAB COc1cc(OC)c(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1OC 3408727 CUGUCSDRKVBQPW-LBPRGKRZSA-N 417.414 2.303 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H]2CCCc3ccccc32)cc1 3524189 XCWYBHNGCOUACT-FQEVSTJZSA-N 415.515 2.459 0 40 HEAB Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@H](c1ccc(O)cc1O)OCC3 5348262 VYTUBYXDFLNDGO-NRFANRHFSA-N 419.437 2.237 0 40 HEAB O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)Nc1ccc(OC(F)F)cc1 5870875 IUNWZTGHBYOTBO-UHFFFAOYSA-N 403.341 2.218 0 40 HEAB Cn1c(CCC(=O)OCC(=O)NCc2ccccc2Cl)nc(=O)c2ccccc21 5898637 DJGXPISMAHAWKJ-UHFFFAOYSA-N 413.861 2.379 0 40 HEAB CCC(=O)Nc1ccc(C(=O)COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1 7806898 AUGODKJEPNEVME-CYBMUJFWSA-N 408.410 2.446 0 40 HEAB CC(C)Cn1c(=O)n(C)c(=O)c2c3oc(=O)c(NC(=O)c4ccccc4)cc3[nH]c21 8235613 ZJWLYKMAQMCMRM-UHFFFAOYSA-N 408.414 2.043 0 40 HEAB CCn1cc(C(=O)NCC(=O)Nc2ccc(OC)cc2)c(=O)c2cc3c(cc21)OCO3 9410381 PXLRZFXLUUOHNH-UHFFFAOYSA-N 423.425 2.127 0 40 HEAB CCOC(=O)[C@@]1(C[C@@H]2CC(c3ccc(F)cc3)=NO2)CCCN(S(C)(=O)=O)C1 12156695 VBILRADIRNOCLO-QFBILLFUSA-N 412.483 2.314 0 40 HEAB CCC(=O)N[C@H](Cc1ccccc1)C(=O)N1Cc2ccccc2OC[C@H]1CN(C)C 12366369 AUMAQGXVNWCKCF-NHCUHLMSSA-N 409.530 2.475 0 40 HEAB COc1ccc(CC(=O)Nc2ccc(F)c(NS(C)(=O)=O)c2)c(OC)c1OC 12730758 YAIRAOJWHYKOIJ-UHFFFAOYSA-N 412.439 2.404 0 40 HEAB COc1cc(CC(=O)NCCNC(=O)c2ccc(C)c(F)c2)cc(OC)c1OC 12920928 NJYCRYATWBKDGZ-UHFFFAOYSA-N 404.438 2.249 0 40 HEAB O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc3nncn3n2)CC1 13700308 RVBOMZRDKPFNBY-UHFFFAOYSA-N 407.356 2.377 0 40 HEAB Cc1cc(N2CCN(C(=O)Cc3nn(C)c(=O)c4ccccc34)CC2)nc(C(C)C)n1 16103467 NZLBAVWZYMFTJD-UHFFFAOYSA-N 420.517 2.047 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)NCc2ccccc2Cl)c1 16187964 AKUVIPWQRIISCQ-UHFFFAOYSA-N 412.895 2.294 0 40 HEAB Cc1ccc(C(=O)N2CCC(c3nc([C@H]4CC(=O)N(C)C4)cc(N(C)C)n3)CC2)cn1 19697491 CACRIKKWPSEOES-SFHVURJKSA-N 422.533 2.212 0 40 HEAB O=C(NCCCc1ccc(Cl)cc1)c1ccc(=O)n(CC(=O)N2CCCC2)c1 19749379 ITPAPWKRLMAJCM-UHFFFAOYSA-N 401.894 2.487 0 40 HEAB Cn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2c3c(cnc21)C(=O)CCC3 19962370 FICNYJVCMYJROJ-UHFFFAOYSA-N 414.259 2.425 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)Cc1ccccc1 20489879 RMJYALIWYAIEIG-UHFFFAOYSA-N 410.517 2.422 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)N2CCOCC2)Cc2ccccc2)c1 21031691 ZWCUNVDVAMYUMO-UHFFFAOYSA-N 402.516 2.353 0 40 HEAB C[C@H](NC(=O)CN1CCN(CC(=O)N2CCCCC2)CC1)c1ccccc1Cl 22931962 RHRAVNNGXQHEOS-KRWDZBQOSA-N 406.958 2.147 0 40 HEAB COc1cc(C(=O)NCC(=O)N2CCO[C@H](c3ccccc3)C2)cc(OC)c1OC 23127812 RHOTYJSSPDKIIL-IBGZPJMESA-N 414.458 2.042 0 40 HEAB Cc1ccccc1CN1CCN(C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)CC1 23638805 OWCVIEMMAHCUQE-UHFFFAOYSA-N 412.534 2.284 0 40 HEAB O=C(NCc1ccc(C(=O)N2CCCC2)cc1)c1ccc(=O)n(Cc2ccccc2)n1 25549363 NUFYGLXSZLFZIU-UHFFFAOYSA-N 416.481 2.458 0 40 HEAB CCOc1ccccc1/C=c1/sc2nc(=O)c(Cc3ccc(OC)cc3)nn2c1=O 27021278 AWQUITNIMOQKMP-CPNJWEJPSA-N 421.478 2.057 0 40 HEAB CSc1nc2nc(C)c(CC(=O)N(C)Cc3ccc4c(c3)OCCO4)c(C)n2n1 27410906 BRRRZPBAHJGQFP-UHFFFAOYSA-N 413.503 2.435 0 40 HEAB C[C@H](Oc1ccc(-n2cnnn2)cc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 27976306 BIUBNQOPNLRTNA-HNNXBMFYSA-N 412.881 2.432 0 40 HEAB CC(=O)Nc1cccc(CNC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)c1 32359384 MBTGDSRPWCUKTH-ZDUSSCGKSA-N 401.488 2.286 0 40 HEAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccn(C)c(=O)c2)cc1 32764447 QFMXNACBBQELPS-UHFFFAOYSA-N 411.483 2.458 0 40 HEAB CC[C@@H](C)[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc2c(c1)OCO2)C(=O)OC 36596622 OILDWJOAASVCNK-LLSQANQASA-N 414.462 2.383 0 40 HEAB O=c1n(Cc2ccc(F)cc2)nc2ccc(S(=O)(=O)N3CCCCCC3)cn12 49408046 ZXVBFVOXLNXUMB-UHFFFAOYSA-N 404.467 2.248 0 40 HEAB CC[C@@H](C)N(C(=O)CN1CCN(c2cccc(C)c2C)CC1)[C@H]1CCS(=O)(=O)C1 57438582 OZUVGVCSGBWVPM-QUCCMNQESA-N 421.607 2.240 0 40 HEAB COc1ccc(CNC(=O)Cn2c(N3CCc4ccccc4C3)nc(C)cc2=O)cc1 57506590 WFQOIOOMVIIIPD-UHFFFAOYSA-N 418.497 2.439 0 40 HEAB COCCn1nnnc1CN(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 57674892 GUJIXJFWZNRGHA-UHFFFAOYSA-N 408.462 2.265 0 40 HEAB COC(=O)c1ccc(Cl)c(S(=O)(=O)N[C@H](Cn2cncn2)c2ccccc2)c1 58279502 LFAXXGXUFDBUKC-MRXNPFEDSA-N 420.878 2.438 0 40 HEAB NC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 61112633 AJPVTPGPHUXUPT-UHFFFAOYSA-N 407.879 2.476 0 40 HEAB CCOc1ccccc1-n1ccn(CC(=O)N[C@@H]2CCc3ccccc32)c(=O)c1=O 67256792 LPADFNYKEQMOKU-GOSISDBHSA-N 405.454 2.202 0 40 HEAB COc1ccc(CNC(=O)Cn2c(-c3ccccc3)nc(C)c(CCO)c2=O)cc1 67300302 ULSXIEKDMZOFFZ-UHFFFAOYSA-N 407.470 2.079 0 40 HEAB CS(=O)(=O)Nc1cccc(NC(=O)C2CN(C(=O)c3ccc(F)c(F)c3)C2)c1 70655760 UJDTZTXJYPRQDV-UHFFFAOYSA-N 409.414 2.047 0 40 HEAB COc1cc(C(=O)Nc2ccc3c(c2)C(=O)N2CCC[C@@H]2C(=O)N3)cc2c1OCCO2 85879484 PUFXBRBUNLMIIP-MRXNPFEDSA-N 423.425 2.275 0 40 HEAB biogenic COc1ccccc1C(=O)NCCC(=O)N[C@H]1CC(=O)N(C)[C@@H]1c1ccc(F)cc1 89374719 OYDIDWSIVYWFPB-LAUBAEHRSA-N 413.449 2.042 0 40 HEAB CCCC[C@@H](C(=O)N1CCC[C@H](C(=O)Nc2ccccc2)C1)N1CCCS1(=O)=O 89950159 ITOHLEIFMIEHQI-HKUYNNGSSA-N 421.563 2.458 0 40 HEAB C[C@H](C(=O)NCc1cccs1)n1cccc(-c2nc(-c3cnccn3)no2)c1=O 90592172 GWMUGJPJCPITBW-GFCCVEGCSA-N 408.443 2.294 0 40 HEAB CCc1c(C)nc2cc([C@H]3CCCN(C(=O)c4cnn5cccnc45)C3)nn2c1O 100138386 WHACGNUNJKJBRP-AWEZNQCLSA-N 405.462 2.368 0 40 HEAB CCOC(=O)[C@@H](Cc1ccc(O)cc1)N(OC)C(=O)CC(=O)OCc1ccccc1 146926325 NULHFJMTLITMJH-LJQANCHMSA-N 415.442 2.390 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1N1CCCC1=O 223790697 HYELPPHSGSAXRX-UHFFFAOYSA-N 417.487 2.325 0 40 HEAB Cc1cccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c1C 223934014 XGNLJFKAQOVAKP-UHFFFAOYSA-N 423.510 2.251 0 40 HEAB CN(C(=O)COc1ccc2c(c1)CCCC2)[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O 257332001 XVHKHVXCOYHJBL-MQSCRBSSSA-N 402.535 2.017 0 40 HEAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408655639 HXCQNQBSTNIFMD-RJYYBVGHSA-N 414.433 2.139 0 40 HEAB Cc1cc(F)ccc1-n1cc(C(=O)N[C@H](C)C2(N3CCOCC3)CCCC2)nn1 503422927 SRIKBWCQVRNTLF-MRXNPFEDSA-N 401.486 2.478 0 40 HEAB Cc1cc(N2CCN(c3cccc(C(F)(F)F)n3)CC2)nc(N2CCOCC2)n1 1888910358 MZMVGTMINZLJRE-UHFFFAOYSA-N 408.428 2.362 0 40 HEAB Cc1sc2nc(COC(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)[nH]c(=O)c2c1C 3281862 SIOCYHTYLXTHBP-SNVBAGLBSA-N 411.439 2.329 0 40 HEAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)C(=O)NC(N)=O 3420354 BFYWDYXQADRTGM-MFKMUULPSA-N 409.899 2.453 0 40 HEAB Cn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)nnc1-c1cnccn1 4772664 FRJYFDFCGMRKJN-UHFFFAOYSA-N 404.839 2.355 0 40 HEAB CCOC(=O)C1=NN(C(C)=O)[C@]2(CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)C1 5021930 CRNFPEIAHAAUQB-KRWDZBQOSA-N 412.229 2.167 0 40 HEAB CCc1ccccc1N1C[C@@H](C(=O)OCCN2C(=O)c3ccccc3C2=O)CC1=O 5786463 KDRSUWPXBBUUSI-INIZCTEOSA-N 406.438 2.441 0 40 HEAB Cc1ccc(S(C)(=O)=O)cc1C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 6004232 MOQXTCKTHAEDBI-LBPRGKRZSA-N 405.428 2.311 0 40 HEAB O=C(COc1ccc2c(c1)CCC2)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 8090313 ZNPGHEXEEHPZLO-JOCHJYFZSA-N 422.481 2.065 0 40 HEAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2cc(F)ccc2F)C1=O 9125253 ZEUYNTWOJYHKCG-HXUWFJFHSA-N 417.368 2.142 0 40 HEAB Cc1ccc(Nc2nc(N)nc(CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)n2)cc1 12521807 MOISMZPWEHTVAU-QFIPXVFZSA-N 415.457 2.399 0 40 HEAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCc1nc2ccccc2n1C(F)F 12544457 XSXNAPMBIUURKK-UHFFFAOYSA-N 400.341 2.178 0 40 HEAB C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1nc3ccc(S(C)(=O)=O)cc3s1)CS2 12868505 ARBHWERDYQIEEW-BZNIZROVSA-N 411.530 2.092 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)NCC(C)C)ccc1OC 13680839 KGCSEOVYRUKOLG-UHFFFAOYSA-N 419.503 2.241 0 40 HEAB CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(F)c1 15360418 VFLHUFUJMOGFAR-UHFFFAOYSA-N 420.462 2.310 0 40 HEAB COc1ccccc1CNC(=O)c1cccc(N2C(=O)C(C)(C)CS2(=O)=O)c1 15858591 JIVHJYRKWJDEAP-UHFFFAOYSA-N 402.472 2.328 0 40 HEAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2N)c1 16755941 VIZWZPRQKMETBM-UHFFFAOYSA-N 413.459 2.170 0 40 HEAB O=C(NCCOc1ccccc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 17850113 DNABSRCDEYDDNO-UHFFFAOYSA-N 413.499 2.043 0 40 HEAB C[C@H]1Cc2ccccc2N1CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 18053316 UUNZGYMFRCMEHL-SFHVURJKSA-N 413.543 2.112 0 40 HEAB CC(C)(C)c1nnc(NC(=O)CN2C[C@@H]3CCC[C@H](C2)C3N2CCOCC2)s1 19084813 XUEICJCHINOLGQ-FKEKPDDDSA-N 407.584 2.207 0 40 HEAB COc1cccc(-c2cc(-c3cccnc3)nn2CCNC(=O)CN2CCCC2=O)c1 19566601 QJNGSUDJPMDECE-UHFFFAOYSA-N 419.485 2.359 0 40 HEAB CN1CCN(c2cc(C(=O)Nc3cc4c(cc3Cl)NC(=O)CO4)ccn2)CC1 19662513 OZHSODPVBUHIEA-UHFFFAOYSA-N 401.854 2.070 0 40 HEAB NC(=O)C1CCN(C(=O)CN2CCC[C@@H](c3ccc(-c4ccccn4)cn3)C2)CC1 19688735 MFNCMEALODUCMY-LJQANCHMSA-N 407.518 2.047 0 40 HEAB COc1ccc(N2C[C@H](C(=O)N3CCN(c4ccccn4)CC3)CC2=O)cc1Cl 20733298 ODIKZXVZJCYWSD-OAHLLOKOSA-N 414.893 2.445 0 40 HEAB COc1ccc(NC(=O)N2CCN(Cc3nnnn3-c3ccccc3)CC2)c(OC)c1 23135139 MZCWUFLPKDFLRH-UHFFFAOYSA-N 423.477 2.029 0 40 HEAB Cn1cnc2c1c(=O)n(CCCN1CCC(c3c[nH]c4ccccc34)CC1)c(=O)n2C 23185524 OGWTZTFYHLNBKW-UHFFFAOYSA-N 420.517 2.185 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1F 23977851 DTRFSVJZOHMBJE-GOSISDBHSA-N 412.458 2.325 0 40 HEAB O=C(CCn1cnc2ccccc2c1=O)N1CCC(c2nnc3ccccn23)CC1 27138384 NALKIBVEAFEZOO-UHFFFAOYSA-N 402.458 2.236 0 40 HEAB COC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(C(=O)NC3CCCCC3)CC2)c1 28050420 MZDKXYODHSKWTG-UHFFFAOYSA-N 423.535 2.130 0 40 HEAB CC(=O)N[C@H](CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1cccs1 29717212 NFBOYSYIQHYSAS-LJQANCHMSA-N 401.532 2.464 0 40 HEAB COc1cc(NC(=O)c2cncc(Br)c2)ccc1NS(C)(=O)=O 29968181 LAPFQMDMTZDQBP-UHFFFAOYSA-N 400.254 2.477 0 40 HEAB O=C(CN(Cc1cccs1)C(=O)c1csnn1)NCc1ccc2c(c1)OCO2 35289719 CJDDRZOXZAABEE-UHFFFAOYSA-N 416.484 2.287 0 40 HEAB O=C(Cn1nc(N2CCN(c3ccccc3)CC2)ccc1=O)NCc1ccc(F)cc1 35375588 NOPDBMXOVVCKEY-UHFFFAOYSA-N 421.476 2.025 0 40 HEAB C[C@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 35388437 SZLOUMWZHCRIJH-KBPBESRZSA-N 420.000 2.403 0 40 HEAB COc1ccc2c(c1)c(CN1CCCC[C@H]1CCN1CCOCC1)cn2CC(N)=O 36741510 CATUUYBMKFJJFM-IBGZPJMESA-N 414.550 2.212 0 40 HEAB O=C(CN1CCC[C@H](C(=O)Nc2nncs2)C1)Nc1ccnn1C1CCCC1 40151470 KBIHHUQOQDCGPK-ZDUSSCGKSA-N 403.512 2.139 0 40 HEAB Cn1cnnc1[C@H]1CCCN(C(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)C1 48280295 FDYJYYXDGBREBL-LBPRGKRZSA-N 405.384 2.434 0 40 HEAB O=C(Cn1nc2c(Oc3ccccc3)nccn2c1=O)Nc1ccc2c(c1)OCO2 49008200 LDNZEGOHIDDTGA-UHFFFAOYSA-N 405.370 2.051 0 40 HEAB O=C(CN1CCN(c2ccc(Cl)cc2)C1=O)N1CCN(C(=O)c2ccco2)CC1 49026244 ZMSYXHIMLMQLEA-UHFFFAOYSA-N 416.865 2.160 0 40 HEAB O=C(NCc1ccco1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1 56945286 LPCDTTWXQLZGTA-HXUWFJFHSA-N 422.485 2.169 0 40 HEAB COc1ccc(CCNC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 64988559 XVICATKPWFPAEB-FQEVSTJZSA-N 418.515 2.280 0 40 HEAB CCOC(=O)C1=NN(c2ccccc2)[C@H](C(=O)N[C@](C)(COC)C(F)(F)F)C1 72303364 OFUFYDCKZQZHFV-WMLDXEAASA-N 401.385 2.268 0 40 HEAB C[C@@H]1CCc2c(sc3ncn(CC(=O)CN4C(=O)c5ccccc5C4=O)c(=O)c23)C1 84700308 AZHODOBAESXEJC-GFCCVEGCSA-N 421.478 2.448 0 40 HEAB O=C(NCc1nnc2ccccn12)c1ccc(N2CCCCS2(=O)=O)cc1Cl 95480418 PLONFFRFMSNJDT-UHFFFAOYSA-N 419.894 2.243 0 40 HEAB C[C@@H]1CN(C[C@@H]2CCCN2S(=O)(=O)c2ccccc2Cn2ccnc2)C[C@@H](C)O1 95993351 DFENLKDBZHQQMH-GGPKGHCWSA-N 418.563 2.194 0 40 HEAB COc1ccc(CN2C[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)CCN3C2=O)cc1 96269083 JDPCGNZTHJMGBH-SFHVURJKSA-N 415.515 2.314 0 40 HEAB biogenic,in-vitro CCCc1[nH]ncc1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 97163515 BVHHAWTZKSHHGM-UHFFFAOYSA-N 402.929 2.224 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21)Nc1ccccc1F 101165873 DKVRTVNPDGWUTK-JKSUJKDBSA-N 401.785 2.411 0 40 HEAB O=C(COC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1ccc(Cl)cc1F 102061145 ZPVLBJDDIDRICA-CHWSQXEVSA-N 408.813 2.302 0 40 HEAB C[C@H](NC(=O)CN(c1ccccc1F)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222668519 UXQZSLPDIFSCRM-ZDUSSCGKSA-N 408.451 2.240 0 40 HEAB CCn1c(=O)oc2cc(S(=O)(=O)NCCc3ccc(OC)c(OC)c3)c(C)cc21 223352129 KAUFVNYYUBLZLG-UHFFFAOYSA-N 420.487 2.461 0 40 HEAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 224328848 ALIIPWZZMPMWGX-UHFFFAOYSA-N 421.423 2.294 0 40 HEAB COC[C@]1(C(N)=S)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccccc1 242538758 JEYWFLURVMEEEK-SCTDSRPQSA-N 405.497 2.274 0 40 HEAB CN(C)CC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCCCC2)C1 257295685 QZLHGSWUODXJJU-PXNSSMCTSA-N 405.514 2.386 0 40 HEAB NC(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCN2CCCC2=O)C1 257340487 ZGJKZEBBLUUNMW-NRFANRHFSA-N 421.925 2.216 0 40 HEAB CC[C@H]1CCCCN1CCCNC(=O)CN(Cc1ccccc1F)S(C)(=O)=O 260769947 UAFCEPYFMKKLEZ-SFHVURJKSA-N 413.559 2.358 0 40 HEAB CN(CCCC(=O)NC[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccccc1 260901746 NNJZYFVGOBIXIJ-INIZCTEOSA-N 404.488 2.044 0 40 HEAB COc1ncccc1CN1CCC[C@H](c2nc3ccc(N4CCOCC4)cn3n2)C1 306141806 WGVDWZJVZYGVKJ-KRWDZBQOSA-N 408.506 2.349 0 40 HEAB COC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 408593252 NBZXSRLNEPDOHB-RDTXWAMCSA-N 410.923 2.381 0 40 HEAB Cc1cccc(N2CCN(C(=O)CN(c3ccccc3)S(C)(=O)=O)CC2)c1C 408629629 FKDWABHDRCDSSA-UHFFFAOYSA-N 401.532 2.418 0 40 HEAB O=S1(=O)CC[C@H](NC(=S)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)C1 575425373 YUDASCCPWNNLHG-NSHDSACASA-N 411.530 2.055 0 40 HEAB COCCN(C)c1cnn([C@@H]2CCCN(c3nc(C)nc4c3CCCC4)C2)c(=O)c1 583621871 HUUQOMBOGSZIFY-QGZVFWFLSA-N 412.538 2.145 0 40 HEAB CC(C)NC(=O)CN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)C1(F)CC1)C2 585107159 QGSRIJLXTFJVBO-QFIPXVFZSA-N 411.481 2.147 0 40 HEAB CN(CCc1ccccc1)C[C@@]1(O)CCN(C(=O)c2ccc(Cl)cc2)C[C@@H]1O 585284999 NAFSNKOBHHHXDD-UNMCSNQZSA-N 402.922 2.452 0 40 HEAB COc1ccc(CNC(=O)N2CCN(c3nc(O)c(F)c(C4CC4)n3)CC2)cc1 1888901080 XWMCXJPTWPQNJJ-UHFFFAOYSA-N 401.442 2.239 0 40 HEAB CS(=O)(=O)c1ccccc1C(=O)N1CCC(COc2ccc3nccn3n2)CC1 1888906427 PEXDHYRJSCHUNO-UHFFFAOYSA-N 414.487 2.064 0 40 HEAB Cc1ccc(OCC(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)c(C)c1 624369 UQVCMEFGOAYKGW-UHFFFAOYSA-N 417.531 2.403 0 40 HEAB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC)cc3)CC2=O)cc1 993327 APLBFYSUVXLQGD-MRXNPFEDSA-N 411.410 2.261 0 40 HEAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 1936242 YQQYBXHOOKWAAG-UHFFFAOYSA-N 424.409 2.031 0 40 HEAB C[C@]1(C(=O)OCC(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)CC1(Cl)Cl 3438339 MEHGSOGRIOHWAK-XJKSGUPXSA-N 418.298 2.457 0 40 HEAB COc1cccc(CNC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1 4285320 OKSIORIEWRJZFN-UHFFFAOYSA-N 405.472 2.027 0 40 HEAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cccc(O)c2)c1 5076625 DBWCGFCZTWMZCZ-UHFFFAOYSA-N 412.851 2.091 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)cc1 6862247 CISXYVHKAJZMTH-UHFFFAOYSA-N 405.407 2.483 0 40 HEAB COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2ccccc2)CC1 7451292 JGAQMICUBIKKPI-UHFFFAOYSA-N 408.433 2.343 0 40 HEAB COc1ccc(C(=O)NCc2ccccn2)cc1S(=O)(=O)NCc1ccccc1 7468789 MWXKVUHLPJMYLI-UHFFFAOYSA-N 411.483 2.499 0 40 HEAB CCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccccc2OC)c(C)c1 7604572 DRLZJUTUJFNBMP-UHFFFAOYSA-N 406.504 2.387 0 40 HEAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(Cc2nnc(-c3ccccc3)o2)C1=O 8262872 UAZHEVMUEJQIJR-NRFANRHFSA-N 406.398 2.475 0 40 HEAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1 9075993 LYLIMNMKLNYHHZ-FUMNGEBKSA-N 419.412 2.431 0 40 HEAB Cc1cccc(NC(SCC(=O)N2CCCC2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9973667 SZWLNIQAFJREEE-UHFFFAOYSA-N 416.503 2.025 0 40 HEAB COc1ccc(S(=O)(=O)CC(=O)Nc2nnc(-c3ccccc3OC)o2)cc1 10219394 UKSNGVHMOPUQNO-UHFFFAOYSA-N 403.416 2.166 0 40 HEAB COc1ccc(S(=O)(=O)NCCCN2CCCCC2)cc1C(=O)N1CCCCC1 10279365 YXMMXIIQMYKDQE-UHFFFAOYSA-N 423.579 2.476 0 40 HEAB CCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2CCCc2ccccc2)n(C)c1=O 11613312 XZSHNRRJUGDCBY-UHFFFAOYSA-N 406.490 2.352 0 40 HEAB O=C(CCNC(=O)N1CCc2c([nH]c3ccccc23)C1)NC[C@H](O)c1ccccc1 12297002 GTBZCCIIZSWRNR-NRFANRHFSA-N 406.486 2.476 0 40 HEAB biogenic C[C@]1(NC(=O)Cc2csc3nc(-c4ccc(F)cc4)cn23)CCS(=O)(=O)C1 12544446 BEEVFOAYRUYUBO-SFHVURJKSA-N 407.492 2.438 0 40 HEAB C[C@@H](Oc1ccc(F)cc1)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12617176 LGSJCQVIFXQGFI-CQSZACIVSA-N 416.478 2.007 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)O[C@@H](C)C(=O)N2CCC(C)CC2)cc1C 14202237 HCKUIEIJRBCKLK-KRWDZBQOSA-N 410.536 2.162 0 40 HEAB O=C(CSc1nnnn1C[C@H]1CCCO1)Nc1ccc(CN2CCCC2)cc1 14242627 NTNGZCSSNZKMEG-QGZVFWFLSA-N 402.524 2.179 0 40 HEAB CN(Cc1ccccc1)C(=O)[C@@H]1Cc2nc[nH]c2CN1C(=O)CC(C)(C)CC(=O)O 15676116 MVYQIIURZRKQIJ-SFHVURJKSA-N 412.490 2.213 0 40 HEAB biogenic,in-vitro Cc1nccn1CC1(O)CCN(C(=O)[C@@]2(C)CC(c3ccc(F)cc3)=NO2)CC1 19287801 WZFGOXQPVAGRSY-HXUWFJFHSA-N 400.454 2.267 0 40 HEAB CNc1nc([C@@H]2CCCN2S(=O)(=O)c2ccc(C)c(F)c2)nc2c1CCN(C)C2 19707284 YUTMOKUFEQLCRI-SFHVURJKSA-N 419.526 2.480 0 40 HEAB CNc1nc([C@H]2CCCN(C)C2)nc2c1CCN(S(=O)(=O)c1ccccc1)C2 19708713 ACEMXKJWBCQOJY-HNNXBMFYSA-N 401.536 2.075 0 40 HEAB CNc1nc([C@H]2CCCN(C(=O)c3scnc3C)C2)nc2c1CN(C(C)=O)CC2 19710468 KDLNFRYOHSUCHH-AWEZNQCLSA-N 414.535 2.208 0 40 HEAB CCN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)c(C)c1 19929767 BLZHZDGQDDFGON-UHFFFAOYSA-N 406.460 2.382 0 40 HEAB Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)n1 23078026 BMBBJVPAVDBNLR-UHFFFAOYSA-N 417.487 2.201 0 40 HEAB O=C(Nc1ncn[nH]1)c1cc(S(=O)(=O)NCCOc2ccccc2)ccc1Cl 23141336 KQKVSLBCQJCBTE-UHFFFAOYSA-N 421.866 2.068 0 40 HEAB O=C([C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)N1CCOCC1 26109925 LJMMVMYPVKTZNO-CQSZACIVSA-N 421.346 2.394 0 40 HEAB O=C1N[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)C(F)(F)F)[C@](O)(c2cccs2)N1 27754365 KEGGPBFDMJKGQM-XJKCOSOUSA-N 414.361 2.424 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(O)cc1 28627806 FZMACCJPFGFVPQ-GTENMVSRSA-N 424.478 2.405 0 40 HEAB NC(=O)CSc1ccccc1NC(=O)COC(=O)[C@H]1Cc2cc(Cl)ccc2O1 32776518 GBJAYGQOTAGPDR-OAHLLOKOSA-N 420.874 2.403 0 40 HEAB CC[C@@H](OC(=O)C1(CC(=O)N2CCOCC2)CCCC1)C(=O)Nc1cc(C)on1 32837648 SRJPUTZEOSEXKV-OAHLLOKOSA-N 407.467 2.053 0 40 HEAB COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1CC(=O)N1CCN(c2ccccc2F)CC1 32916328 KAURHAOEXALGTQ-QRFRQXIXSA-N 403.498 2.280 0 40 HEAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(O)c([N+](=O)[O-])c3)C2=O)o1 34890425 HKSLYNCXEYSAKN-WZUFQYTHSA-N 421.749 2.426 0 40 HEAB CCCS(=O)(=O)NC1CCN(C(=O)COc2cccc3c2OC(C)(C)C3)CC1 40090465 JNQVDSKKAWGYDN-UHFFFAOYSA-N 410.536 2.099 0 40 HEAB CS(=O)(=O)N[C@H]1CCCN(C(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)C1 48261888 LGHARKRYWORYFS-ZDUSSCGKSA-N 414.915 2.012 0 40 HEAB CN(C)CCN(Cc1ccc(Br)cc1)C(=O)NCCNC(=O)C1CC1 56555655 VRIBZVAQMRCUHL-UHFFFAOYSA-N 411.344 2.049 0 40 HEAB CCCn1c(=O)c2sccc2n(CC(=O)Nc2cccc(NC(C)=O)c2)c1=O 57485884 OMQGEYMRJNJORJ-UHFFFAOYSA-N 400.460 2.232 0 40 HEAB COc1ccc(NC(=O)CSc2nc3nc(C)ncc3c(=O)n2C)cc1Cl 62007160 JHHZHMAOVWCJNX-UHFFFAOYSA-N 405.867 2.425 0 40 HEAB COc1ccc(-c2ccc(=O)n(CN3CCn4c(nnc4C(F)(F)F)C3)n2)cc1 79484790 CDVCFHJHVZOQLX-UHFFFAOYSA-N 406.368 2.003 0 40 HEAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(C)CC3)cc2C)cc1 224225047 BXDONJHQVNLTPT-UHFFFAOYSA-N 417.531 2.216 0 40 HEAB O=C(NC[C@@H]1CCCO1)c1ccc(N2C(=O)CS[C@]23C(=O)Nc2ccccc23)cc1 226758246 WBPRIHIFCMSCBK-KSFYIVLOSA-N 423.494 2.480 0 40 HEAB NC(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCn2ccnc2)C1 257212094 CBXYITRWGARKJX-HXUWFJFHSA-N 404.898 2.490 0 40 HEAB Cc1ccc(N2C[C@@H]3CCn4c(C(=O)NCc5ccc(F)cc5)nnc4[C@H]3C2)nn1 306125130 CHVSOACWQXFDCC-RDJZCZTQSA-N 407.453 2.069 0 40 HEAB COc1ccc(-c2n[nH]c(CNC(=O)N3CCN(c4cccc(O)c4)CC3)n2)cc1 525513876 XTDOCKNTMADHQM-UHFFFAOYSA-N 408.462 2.218 0 40 HEAB COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)c1ccc(Cn2cnnn2)cc1 583648145 FPAIKKOANXNREN-SFTDATJTSA-N 412.538 2.075 0 40 HEAB biogenic CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@@H]12 1642919319 OXAQYJHSVCEMKV-NDJPSUFBSA-N 408.589 2.495 0 40 HEAB O=C(CCC(=O)c1ccc2c(c1)OCCO2)OCCN1C(=O)c2ccccc2C1=O 2616847 IVBQBFZFJJRUCU-UHFFFAOYSA-N 409.394 2.260 0 40 HEAB COc1ccccc1NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 3481889 GNYXARGHLQTDES-DHZHZOJOSA-N 402.472 2.368 0 40 HEAB C[C@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1ccc2c(c1)OCCO2 3553331 JIWIZRFFSLNFGL-LBPRGKRZSA-N 405.428 2.045 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]21)Nc1ccccc1 4484126 BYKVUQXTJNWEML-HOTGVXAUSA-N 401.785 2.411 0 40 HEAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)c1ccccc1 4555503 FVABHHPUNZRNFN-CQSZACIVSA-N 400.818 2.259 0 40 HEAB COC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O 5681200 YWIZQJOHWVZVOF-HXUWFJFHSA-N 413.455 2.257 0 40 HEAB COc1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1S(N)(=O)=O 6558305 RVUAFEDIBFGXDU-UHFFFAOYSA-N 400.460 2.397 0 40 HEAB CCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)NCC(F)(F)F)C(C)C 6617950 VBOGGOIBKYFKHM-HNNXBMFYSA-N 404.385 2.061 0 40 HEAB O=C(CN1C(=O)CCOc2ccccc21)N1CCC(C(=O)N2CCCCCC2)CC1 6987484 KWJQBYWUEQXCGJ-UHFFFAOYSA-N 413.518 2.443 0 40 HEAB CCOC(=O)c1c(C)oc2ncn(CC(=O)c3ccc(OC)c(OC)c3)c(=O)c12 7553408 PIXSKTUFTUUONG-UHFFFAOYSA-N 400.387 2.375 0 40 HEAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCN(C)C)c2)C1 8328576 CAFCLGSVBUUFRR-ZIAGYGMSSA-N 401.960 2.298 0 40 HEAB NC(=O)c1ccsc1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 9119985 NVVOOKOZPPPLJE-UHFFFAOYSA-N 404.429 2.357 0 40 HEAB COc1ccc(S(=O)(=O)NCCn2nc(-c3ccc(F)cc3)ccc2=O)cc1C 9661037 FVESLAHUHLJEAS-UHFFFAOYSA-N 417.462 2.345 0 40 HEAB CC[C@H](C)N(C(=O)CSc1nnc(NC(C)C)s1)[C@H]1CCS(=O)(=O)C1 9921926 GWAWXHFYNABYKJ-RYUDHWBXSA-N 406.599 2.265 0 40 HEAB Cc1ccc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)cc1 11858121 PNEGERHLZGWZNX-UHFFFAOYSA-N 408.501 2.479 0 40 HEAB Cc1nn(Cc2noc(C(=O)NCCCn3ccnc3C)n2)c(C)c1Br 12372209 ZOTAATPQVUTKRT-UHFFFAOYSA-N 422.287 2.019 0 40 HEAB CCN(CC)[C@@H]1[C@@H](O)[C@H](NC(=O)Nc2cccc(C(F)(F)F)c2)[C@H]2CO[C@@H]1O2 12483689 DMRIOZSYCBOUPF-DGXTUMSLSA-N 403.401 2.022 0 40 HEAB biogenic,in-vitro CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C 12634838 IAEOAOOCJDYFKJ-UHFFFAOYSA-N 424.457 2.427 0 40 HEAB Cc1ccc(C(=O)CCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1 12804663 CQZXYDQZILZTPK-QFIPXVFZSA-N 422.481 2.469 0 40 HEAB Cc1cc(-c2nnc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)o2)n(C)n1 13614909 BZFZCNAQCJDGAB-UHFFFAOYSA-N 407.427 2.110 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(C(=O)OC)cc2)Oc2ccccc21 13682567 NJJAYCCOZWVGFM-KRWDZBQOSA-N 404.444 2.029 0 40 HEAB O=C(NCCN1CCO[C@H](c2ccccc2)C1)C(=O)NCc1ccccc1Cl 17178617 WSPILVDEBJPBKI-IBGZPJMESA-N 401.894 2.146 0 40 HEAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 18265094 UHAUCIAEIFNMAE-UPJWGTAASA-N 410.902 2.091 0 40 HEAB C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCC[C@H](COc3ccccc3F)C2)C1=O 19460010 UMGPTTRREBOKMN-LHSJRXKWSA-N 403.454 2.164 0 40 HEAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@H]2CN(CC(=O)N3CCCC3)CCO2)n1 19694913 SYZBBZGBFFSCRF-LJQANCHMSA-N 413.497 2.344 0 40 HEAB CN(Cc1ccccc1N1CCOCC1)C(=O)CCc1ccc2c(c1)n(C)c(=O)n2C 19714244 WTINOWJKBIKMPB-UHFFFAOYSA-N 422.529 2.305 0 40 HEAB CCCOc1ccc(S(=O)(=O)NC[C@@H](c2cccn2C)N2CCOCC2)cc1C 21154507 XNHLPBWFIHIQPH-FQEVSTJZSA-N 421.563 2.474 0 40 HEAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)c1cc(=O)[nH]c2ccccc12 21972651 STZNOMKXRBCZIG-UHFFFAOYSA-N 413.499 2.286 0 40 HEAB O=S(=O)(NC[C@@H](c1cccs1)N1CCOCC1)c1ccc2c(c1)OCCCO2 23230026 KGYRYYNWLKCTJN-INIZCTEOSA-N 424.544 2.261 0 40 HEAB O=C(CCCc1ccccc1)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1 23232334 SWKJNMNFGXSORQ-UHFFFAOYSA-N 408.481 2.469 0 40 HEAB Cc1ccc(CN2C[C@H](C(=O)NCC3(N4CCOCC4)CCCCC3)CC2=O)cc1 23736102 PMTGMPGOJLHZHH-OAQYLSRUSA-N 413.562 2.495 0 40 HEAB O=C(Nc1cccc(-c2ccn[nH]2)c1)c1sccc1S(=O)(=O)N1CCOCC1 24888768 QAKZVTGOTPABRD-UHFFFAOYSA-N 418.500 2.411 0 40 HEAB C[C@@H](C(=O)Nc1ccc(OC(F)F)cc1)N1CCC(C(=O)N2CCOCC2)CC1 32738487 TYCFOBUPEJXVAG-AWEZNQCLSA-N 411.449 2.186 0 40 HEAB C[C@@H]1CCN(C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c2ccccc2S1 36619827 WAXNYINLDWCONB-KGLIPLIRSA-N 421.544 2.069 0 40 HEAB COc1cc(NC(=O)NCCNc2nc(C)cc(N(C)C)n2)cc(OC)c1OC 36708132 NFZZAFFIRPPDEY-UHFFFAOYSA-N 404.471 2.110 0 40 HEAB CS(=O)(=O)c1cnc(-c2cccnc2)nc1C1CCN(C(=O)c2ccncc2)CC1 72335835 BNXKEZPNBUCHNS-UHFFFAOYSA-N 423.498 2.357 0 40 HEAB C[C@@H](Oc1ccccc1Br)C(=O)N[C@H]1CCC(=O)N[C@H]1c1cnn(C)c1 79021568 RVNGCIXWCNOZMK-WHCBVINPSA-N 421.295 2.086 0 40 HEAB Cn1ccnc1C(=O)c1cccc(NC(=O)[C@H](Cc2ccccc2)n2cnnn2)c1 96231658 ITSLQVUKBIAUNW-SFHVURJKSA-N 401.430 2.060 0 40 HEAB Cc1ccccc1C(=O)N1CCC[C@]2(C(=O)N(C)C)CN(c3ncccn3)C[C@@H]2C1 96251210 GUYBDIRMSRKEDS-MBSDFSHPSA-N 407.518 2.232 0 40 HEAB COc1ccc(N2C(=O)CN(Cc3ccccc3C)[C@H]3CS(=O)(=O)C[C@H]32)cc1 97742285 FKCUQJYZRQBXMA-VQTJNVASSA-N 400.500 2.018 0 40 HEAB O=C(Cn1nnc2ccccc21)N1[C@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2 101323010 HFMMZHLOBAOXKH-HOTGVXAUSA-N 410.499 2.427 0 40 HEAB CCOC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)NC(=O)N[C@@]1(O)C(F)(F)F 106213346 IDABDNVWDBLHLO-KWBADKCTSA-N 411.174 2.233 0 40 HEAB COc1ccc(NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1OC 113938828 LMYJXDFKVFHDTN-UHFFFAOYSA-N 400.403 2.387 0 40 HEAB COc1ccc(S(=O)(=O)NCCN(C)c2ccccc2)cc1N1CCCC1=O 219227825 MAFYNFQZMKKHFG-UHFFFAOYSA-N 403.504 2.237 0 40 HEAB COc1cccc(N([C@H](C)C(=O)NCCOc2ccc(C)cc2)S(C)(=O)=O)c1 220177973 VQTSCRBWXFEBTC-MRXNPFEDSA-N 406.504 2.353 0 40 HEAB Cc1nccn1CCCNC(=O)[C@H]1CCC(=O)N1Cc1ccc(OC(F)F)cc1 223416812 UOBZLBFVRIVMQM-QGZVFWFLSA-N 406.433 2.490 0 40 HEAB COc1ccc(-c2noc(CNS(=O)(=O)c3cc(F)ccc3OC)n2)cc1OC 223623260 CWHUWWVRDYZDJE-UHFFFAOYSA-N 423.422 2.380 0 40 HEAB CC1CCN(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)CC1 224296409 AXSVWFOFPSYQIF-UHFFFAOYSA-N 423.564 2.191 0 40 HEAB COc1ccc(OC[C@@H](O)CN(Cc2ccc(C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 245229479 YVUDWFKLABXDCR-PMACEKPBSA-N 419.543 2.433 0 40 HEAB Cc1ncoc1C(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCCCC1 257213639 CILPNEDQNJLDPP-YRXWBPOGSA-N 403.454 2.287 0 40 HEAB Cc1cc(C)n(-c2cc(N3CC(C(=O)NCCOc4ccc(F)cc4)C3)ncn2)n1 390826259 GOTMTGWCSICUFT-UHFFFAOYSA-N 410.453 2.050 0 40 HEAB CCOCCCNC(=O)c1cccc(NC(=O)c2cnn(-c3ccc(O)nn3)c2C)c1 518253856 KJDROLAZTULGKY-UHFFFAOYSA-N 424.461 2.085 0 40 HEAB CC[C@@H]1Oc2ccc(S(=O)(=O)NC(=O)c3cccc4ncccc34)cc2NC1=O 585281024 DGSJDXQKIWTFON-KRWDZBQOSA-N 411.439 2.463 0 40 HEAB Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)n(C)c1=O 680587 SXSCQJCZTSRVAM-UHFFFAOYSA-N 423.404 2.004 0 40 HEAB Nc1ccc(C(=O)Nc2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)cc1 1669803 LBHNEMHEEUVVHG-UHFFFAOYSA-N 422.440 2.168 0 40 HEAB CC[C@H](C)SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1OC 3258093 YVDDKPJAGIQFRQ-ZDUSSCGKSA-N 402.538 2.186 0 40 HEAB Cc1ccc(C)c(C(=O)COC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)c1 3380639 ZSIODRWKFQOSBX-CQSZACIVSA-N 400.456 2.157 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 3977968 ALEXXDVDDISNDU-FJSPAIORSA-N 404.503 2.352 0 40 HEAB CCc1ccccc1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@@H]21 4484009 MRFKEYXVYQGCCO-QZTJIDSGSA-N 413.384 2.459 0 40 HEAB CC[C@H](C)N(C(=O)COC(=O)Cc1coc2cc(O)ccc12)[C@@H]1CCS(=O)(=O)C1 4919752 NMCDVYLAZUGKGF-DZGCQCFKSA-N 423.487 2.038 0 40 HEAB O=C(N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(c2ccccc2)CC1 5087930 ZEQHGPXJZBGDPQ-KRWDZBQOSA-N 422.485 2.095 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2n[nH]c(=O)c3ccccc23)c1C 5183982 KGVRINQWRHAYML-LBPRGKRZSA-N 411.414 2.473 0 40 HEAB COc1cc(CCNC(=O)Cn2cnc3ccccc3c2=O)ccc1OC(F)F 8152530 SYAIULXBCOLPPR-UHFFFAOYSA-N 403.385 2.365 0 40 HEAB CCc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21 9000951 DQCSIJCQTFWBRE-UHFFFAOYSA-N 415.453 2.203 0 40 HEAB COc1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)cc1C(=O)N1CCOCC1 10449914 JXEZNBOXDIDQRK-OAHLLOKOSA-N 416.499 2.308 0 40 HEAB COc1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)OCO3)N(C)C)cc1OC 11999403 ZGFKGEQROXWLGJ-HNNXBMFYSA-N 408.476 2.014 0 40 HEAB O=C(Nc1ccc(NC(=O)[C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1)c1ccco1 12414544 NNCOQSASBKCXID-QGZVFWFLSA-N 412.427 2.201 0 40 HEAB CSCC[C@H](NC(=O)c1cc(Cl)ccn1)C(=O)Nc1ccc(C(N)=O)cc1 12796281 ZZSDDAVEDHRSPB-AWEZNQCLSA-N 406.895 2.324 0 40 HEAB NC(=O)CCN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1 12934414 WXNYBQMLLXYAKT-UHFFFAOYSA-N 415.515 2.383 0 40 HEAB O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccco2)oc1N1CCOCC1 13720466 NVHRWVDWSZKRIE-UHFFFAOYSA-N 418.427 2.375 0 40 HEAB COC(=O)CNC(=O)CSc1nc(O)c2sc(=S)n(-c3ccccc3)c2n1 15952031 XWDFJRXRPCXKBR-UHFFFAOYSA-N 422.513 2.298 0 40 HEAB Cc1nc(CN2CCN(C(=O)[C@H](C)N3C(=O)[C@@H](C)Oc4ccccc43)CC2)cs1 19285566 CLSGFUDSLXRJAK-LSDHHAIUSA-N 414.531 2.298 0 40 HEAB CNc1nc([C@H]2CCCN(C(C)=O)C2)nc2c1CCN(C(=O)c1oc(C)nc1C)C2 19708791 YEVZYVMLDASOBA-HNNXBMFYSA-N 412.494 2.048 0 40 HEAB CN(CCO)C(=O)c1cc([C@@H]2CN(Cc3ccncc3)CCO2)nc2ccccc12 19754325 DUZRXGGGLNXYEQ-QFIPXVFZSA-N 406.486 2.268 0 40 HEAB CCOC(=O)[C@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@H]1c1ccccc1OC 20801668 QPNLSDOGXHTIRQ-UXHICEINSA-N 407.470 2.460 0 40 HEAB C[C@@H](Sc1nccn1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 20979125 OIBPNFMOFNHRQG-GFCCVEGCSA-N 418.504 2.130 0 40 HEAB COC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)c1cc(C2CC2)nc2onc(C)c12 22194071 AEBLLVPWIGDCFJ-OAHLLOKOSA-N 403.435 2.269 0 40 HEAB O=C(c1ccco1)N1CCN(C[C@@H](O)COc2ccc(Br)cc2)CC1 23702735 UXRJPJQVDRXLGK-OAHLLOKOSA-N 409.280 2.240 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)N2CCC(c3nnc4ccccn34)CC2)c1 24361420 DNWZGLJFAWBKBS-UHFFFAOYSA-N 400.460 2.084 0 40 HEAB COc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc(=O)oc2c1 25703405 LAQVGCBBMQNMEF-UHFFFAOYSA-N 414.483 2.308 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)c1 27309132 LKMBSLKIPUEPKT-UHFFFAOYSA-N 413.455 2.370 0 40 HEAB C[C@@H](C(=O)NCCNS(=O)(=O)c1cccc(Cl)c1)n1cnc2ccccc21 30646987 YPTAIJGLSBRFPO-ZDUSSCGKSA-N 406.895 2.345 0 40 HEAB CC(=O)Nc1cccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 30943601 GPORQGXCKJZQDB-KRWDZBQOSA-N 423.878 2.464 0 40 HEAB O=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 45911614 QCJMQALNDNSKSI-INIZCTEOSA-N 412.471 2.282 0 40 HEAB C[C@H](NC(=O)c1ccoc1)C(=O)NCc1ccnc(OCc2ccc3c(c2)OCO3)c1 48235021 SNKSEIKPASSNSH-AWEZNQCLSA-N 423.425 2.417 0 40 HEAB COc1cccc(C[C@@H](C(=O)NC[C@@H](C)Cn2nc(C)cc2C)n2nnnc2C)c1 48326578 ABMALRWORGZCCU-VLIAUNLRSA-N 411.510 2.040 0 40 HEAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(c2ccccc2O)CC1 57435546 IGDGPGJGLYWJOW-GOSISDBHSA-N 410.518 2.378 0 40 HEAB Cc1ccc(N2C(=O)CN(CCc3ccc(F)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1C 57747667 WAKPVXIJEDWOAY-LEWJYISDSA-N 416.518 2.499 0 40 HEAB CN1CCCN(c2ccc(CNC(=O)Cc3ccc(-n4cccn4)cc3)cn2)CC1 58314623 ZIOAVRYWWYPNFB-UHFFFAOYSA-N 404.518 2.268 0 40 HEAB COc1ccc(CNCC(=O)Nc2cc(C)nn2-c2nc(C)cc(C)n2)cc1OC 59722076 NGCUHAVJKMCXPO-UHFFFAOYSA-N 410.478 2.333 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N2CCCC[C@@H]2C2OCCO2)cc1 69198872 OYVSLJQZGDLBDR-YFPIXMDGSA-N 422.547 2.484 0 40 HEAB CN1CCN(c2ncc(-c3ccncc3)c([C@H]3CCCN(c4cnccn4)C3)n2)CC1 72338457 NTFDTXOFTPCFEB-IBGZPJMESA-N 416.533 2.464 0 40 HEAB C[C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)N(c1ccccc1F)S(C)(=O)=O 220301700 DEYCYEYXSGLRMZ-HNNXBMFYSA-N 423.485 2.468 0 40 HEAB CCOC(=O)c1sc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3CC)nc1C 223351140 GUOJICSIDOOGAB-UHFFFAOYSA-N 411.461 2.357 0 40 HEAB COCCCNC(=O)c1ccccc1NS(=O)(=O)c1cc(C(=O)OC)ccc1C 223838576 LMGGGYSOHCREEH-UHFFFAOYSA-N 420.487 2.349 0 40 HEAB C[C@@]1(C2CCN(C(=O)CCCC(=O)O)CC2)CN(Cc2ccccc2)C(=O)CO1 257262000 LJPTVXKMHXVFIW-QFIPXVFZSA-N 402.491 2.298 0 40 HEAB COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@H]1C[C@@H]3C(=O)NCCN1CCCC1)NC2=O 257366706 XXXMHJLMCJCHDW-KEWOZMMASA-N 413.518 2.162 0 40 HEAB Cc1cc(C)cc(N([C@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)c1 260888400 APTVAFBFJGLACH-SJLPKXTDSA-N 418.515 2.414 0 40 HEAB O=c1c(=O)n2c(nn1Cc1ccc(F)cc1)C[C@]1(CCN(Cc3ccsc3)C1)C2 306125013 CEOSVTGCFICQFK-NRFANRHFSA-N 412.490 2.102 0 40 HEAB COc1cccc(-n2nc(C)c([C@H]3COCCN3C(=O)c3cccc(=O)n3C)c2C)c1 501169446 UGEZLMAKMWXSPL-HXUWFJFHSA-N 422.485 2.410 0 40 HEAB COc1ccc(F)cc1C(=O)N1CCN([C@@H](C(N)=O)c2ccc(Cl)cc2)CC1 508232114 KBPZAVCHKDRIMI-GOSISDBHSA-N 405.857 2.472 0 40 HEAB O=C(COc1ccc(Cl)c(F)c1)N(Cc1cccnc1)[C@H]1CCS(=O)(=O)C1 556249840 ROMACAZFDRILQF-AWEZNQCLSA-N 412.870 2.469 0 40 HEAB Cc1ccc(CNCCN(Cc2cccc(C)c2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1 575421477 QRJVBUXDSINKRT-FCHUYYIVSA-N 402.560 2.053 0 40 HEAB CS(=O)(=O)CCN1C(=O)CC[C@@]12CCCN(Cc1ccc(F)cc1F)CC2 585100139 GQNMYFBHAUOTSR-LJQANCHMSA-N 400.491 2.357 0 40 HEAB NC(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)c2ccc3cc[nH]c3c2)CCO1 585285177 WMBJIPWEDDCMJF-QFIPXVFZSA-N 411.433 2.473 0 40 HEAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(Br)cc1C(=O)O 716509 XGMHSUGVJWQBMB-UHFFFAOYSA-N 403.188 2.382 0 40 HEAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)NC(N)=O 3416549 VMXCLWQYMKHEFZ-VOTSOKGWSA-N 411.245 2.298 0 40 HEAB aggregator Nn1c(COc2cccc(Br)c2)nnc1SCC(=O)N1CCCC1 3446557 NTHJEISYXDDVBV-UHFFFAOYSA-N 412.313 2.048 0 40 HEAB COc1ccc(NC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)c(OC)c1 4393281 ISAPGELEXPYRBC-DXWTWGPWSA-N 409.435 2.039 0 40 HEAB CCOc1ccccc1NC(=O)[C@H](C)NS(=O)(=O)c1ccc(OC)c(OC)c1 4834986 LOWKUHYOFNZLIO-ZDUSSCGKSA-N 408.476 2.408 0 40 HEAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)COc1ccccc1F 4895623 CFVJPAQBNHUHCB-UHFFFAOYSA-N 401.438 2.138 0 40 HEAB COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@H](C)c1nnc(-c2ccccc2)o1 5320507 AOUVHCIUXMCKRK-LLVKDONJSA-N 403.416 2.311 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)C1CCC(Cn2nnc3ccccc3c2=O)CC1)C(=O)O 5342378 XPFJVRRUJNMMRX-RMYJWEKJSA-N 400.479 2.213 0 40 HEAB COc1ccccc1CNC(=O)Cn1cnc2ccc(Br)cc2c1=O 7392204 XPNNULRNBJZCGP-UHFFFAOYSA-N 402.248 2.484 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c1 7728531 WSRHXEBHJANFET-HNNXBMFYSA-N 420.487 2.413 0 40 HEAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2c(F)cccc2F)C1=O 9588122 NZLOVHDOSCRQOP-FQEVSTJZSA-N 417.368 2.142 0 40 HEAB CCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C 12231973 BSYTWQBHASCXIP-UHFFFAOYSA-N 410.453 2.215 0 40 HEAB CC[C@H](Oc1ccccc1OC)C(=O)N1CCc2c(O)nc(-c3cnccn3)nc2C1 12241692 AXPIDDHSKTXSIN-KRWDZBQOSA-N 421.457 2.390 0 40 HEAB COc1cccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c1 12371596 HWSOTXVUDVRXCK-UHFFFAOYSA-N 421.453 2.121 0 40 HEAB biogenic,in-vitro CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(OC)c1 12527938 DJAFQWJIFFRLQE-UHFFFAOYSA-N 419.503 2.400 0 40 HEAB COc1cc(OC)c2[nH]c(C(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)cc2c1 12758483 PJAPMKOVCIVNEK-OAQYLSRUSA-N 408.414 2.297 0 40 HEAB Cc1ccc(/C=c2\sc3n(c2=O)CN(c2cccc(Br)c2)CN=3)o1 13144871 JUGPCVKEHLTNGN-NVNXTCNLSA-N 404.289 2.457 0 40 HEAB C[C@H](Oc1ccc2c(c1)OCO2)C(=O)NCCn1nc(-c2cccs2)ccc1=O 13605359 ZKWYAYTXAWXQEG-ZDUSSCGKSA-N 413.455 2.284 0 40 HEAB COc1ccc(NC(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1OC 15842978 VREBIUGTYKGDAG-GFCCVEGCSA-N 404.444 2.269 0 40 HEAB Nc1[nH]c(=S)[nH]c(=O)c1C(c1ccc(Cl)cc1)c1c(N)[nH]c(=S)[nH]c1=O 17173012 CBFACNGGGVFELG-UHFFFAOYSA-N 408.896 2.176 0 40 HEAB O=C(CCCOc1ccccc1F)N1CCN(c2ncc3c(n2)CCOC3)CC1 19350284 KRULIEWJUBTGPD-UHFFFAOYSA-N 400.454 2.196 0 40 HEAB C[C@H]1CCCCN1S(=O)(=O)CCNC(=O)c1ccc(Oc2ncccn2)cc1 19496408 UOKTWHUZMNLEPR-HNNXBMFYSA-N 404.492 2.203 0 40 HEAB Cc1nc(CN(C)C(=O)c2cnn(C)c2)nc2c1CCC(=O)N2Cc1ccc(F)cc1 19698652 GKYRMIATKJHXGB-UHFFFAOYSA-N 422.464 2.409 0 40 HEAB CCCN1CCC2(CC1)NC(=O)N([C@H]1CCCN(C(=O)c3ccc(C)s3)C1)C2=O 19699939 AGBWGHLUKCQYHI-INIZCTEOSA-N 418.563 2.458 0 40 HEAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(C)CC3)cc2c1 19826013 MWCOMQTXFFEHFD-HXUWFJFHSA-N 407.522 2.275 0 40 HEAB O=c1[nH]c(O)c([C@H]2NCCc3c2[nH]c2ccccc32)c(=O)n1CCc1ccccc1 20611545 IGHWPCUWJLETAV-HXUWFJFHSA-N 402.454 2.201 0 40 HEAB biogenic Cc1cc(C)n(-c2cc(NCCNC(=O)c3ccc(Br)o3)ncn2)n1 23144426 FUBNINWTGZVGQF-UHFFFAOYSA-N 405.256 2.477 0 40 HEAB CC(=O)Nc1cccc(C(=O)N2CCN([C@@H](C(N)=O)c3ccc(Cl)cc3)CC2)c1 23995521 HSNONPZEMFUVNU-LJQANCHMSA-N 414.893 2.283 0 40 HEAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)CCC2=O)cc1 29764940 FBEDDSPZUXACJM-GASCZTMLSA-N 421.519 2.116 0 40 HEAB COc1ccc([C@@H]2CCCN2C(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)cc1OC 32770900 DVRWLGULAIHOLW-RBUKOAKNSA-N 422.485 2.488 0 40 HEAB O=c1[nH]c2ccc(S(=O)(=O)N[C@@H](Cc3ccccc3)c3ccccc3)cc2[nH]c1=O 32876602 BMUAFVJERJKYGN-IBGZPJMESA-N 421.478 2.479 0 40 HEAB C[C@@]12CCC(=O)N1[C@@H](C(=O)OCCCCN1C(=O)c3ccccc3C1=O)CS2 32945001 OINCHQQPTYHPSQ-FOIQADDNSA-N 402.472 2.060 0 40 HEAB Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)N2CCC3(CC2)OCCO3)c(C)c1C 36834654 YJMBTSKGMYFBFG-UHFFFAOYSA-N 424.563 2.263 0 40 HEAB CS(=O)(=O)NC[C@@H]1CCCN(C(=O)c2ccccc2C(=O)c2ccccc2)C1 40154388 IIJPUGTUVJBSAA-INIZCTEOSA-N 400.500 2.319 0 40 HEAB COc1ccc(S[C@H](C)C(=O)N2CCCC[C@H]2CCNS(C)(=O)=O)cc1 72272905 KPWVMQPVSONWAR-CABCVRRESA-N 400.566 2.496 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCO[C@@H](c3n[nH]cc3-c3ccnc(N)c3)C2)cc1F 72391970 OSZMFHNUDLBTDQ-QGZVFWFLSA-N 417.466 2.264 0 40 HEAB COc1cccc(NC(=O)c2ccc3nnc([C@H]4CCN(C(=O)N(C)C)C4)n3c2)c1 96267640 XYIIHDGVKHQMPV-AWEZNQCLSA-N 408.462 2.461 0 40 HEAB C[C@H](OC(=O)[C@@H]1CC(=O)N(c2cn[nH]c2)C1)[C@H]1CCCCN1C(=O)OC(C)(C)C 97164845 IPVHTTMOOXCWFT-SQWLQELKSA-N 406.483 2.484 0 40 HEAB C[C@H]1CN2C[C@H](O)C[C@H]2CN1Cc1cc2cc3c4c(c2oc1=O)CCCN4CCC3 100109730 IVKIWNTUSNLPBN-RYGJVYDSSA-N 409.530 2.131 0 40 HEAB COc1ccc(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@@H]2C(C)=O)cc1 103088539 JEZWCRRHSVSZFM-ILFQEFDFSA-N 420.490 2.284 0 40 HEAB C[C@@H](NC(=O)CN1CCN(Cc2noc(C(C)(C)C)n2)CC1)[C@@H]1C[C@H]2CC[C@H]1C2 107068341 XUSDREKHMIPNQB-OWSLCNJRSA-N 403.571 2.426 0 40 HEAB COc1cccc(CCCNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1 225086105 LBBCSSOVDMUQRX-UHFFFAOYSA-N 402.472 2.260 0 40 HEAB CN([C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1)S(C)(=O)=O 225475702 SNMPXKITZQVNOB-LJQANCHMSA-N 405.495 2.107 0 40 HEAB O=S(=O)(NC[C@](O)(c1ccsc1)c1ccco1)c1ccc2c(c1)OCCO2 244975168 IETZMLYJGKDQDX-SFHVURJKSA-N 407.469 2.327 0 40 HEAB C[C@H](CN1CCN(c2ccccc2)CC1)NC(=O)N[C@H]1CCN(c2ccccn2)C1 509708589 RXGNGRLYBCFECI-UXHICEINSA-N 408.550 2.170 0 40 HEAB CCc1ncnc(N2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)c1F 1775974619 XWLWJSKLEPHIHQ-UHFFFAOYSA-N 419.468 2.395 0 40 HEAB Cc1cc(=O)n(C2CCCC2)c2nc(N3CCO[C@@H](C(=O)N4CCCC4)C3)ncc12 1889147570 HIPURJRGMOXJLK-GOSISDBHSA-N 411.506 2.043 0 40 HEAB CC(C)(C)c1cn2nc(N3CCN([C@@H]4CCN(CC(F)(F)F)C4=O)CC3)ccc2n1 2086860258 JKYSILDGPLOLCH-CQSZACIVSA-N 424.471 2.312 0 40 HEAB COC(=O)Cc1cc(OC)c(OC)cc1S(=O)(=O)Nc1ccccc1C(=O)OC 643638 RQXLMNDEFPNQNL-UHFFFAOYSA-N 423.443 2.007 0 40 HEAB O=C(COc1ccc2ccc(=O)oc2c1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 2138974 RAVDWUJYQNJZLJ-GOSISDBHSA-N 406.394 2.465 0 40 HEAB biogenic Cc1cc(C)c(NC(=O)CNC(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c(C)c1 4475751 GNEMXPNFEYFXSI-QHCPKHFHSA-N 422.485 2.134 0 40 HEAB CCOC(=O)c1nnn([C@H](CC)C(=O)Nc2cccc(OC)c2)c1C(=O)OCC 4969641 GZOMLBGFVSCCOR-CQSZACIVSA-N 404.423 2.230 0 40 HEAB Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)n2cnc3c2c(=O)n(C)c(=O)n3C)c1 5172942 AUYATIDKMMNFKT-GOSISDBHSA-N 417.469 2.279 0 40 HEAB COc1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)ccc1N1CCCC1=O 5329364 YXHUBVLEPQVCBW-UHFFFAOYSA-N 404.444 2.394 0 40 HEAB Cn1cc(C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21 5703443 MOPXBTWSJAUDTC-UHFFFAOYSA-N 409.398 2.455 0 40 HEAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)N[C@@H]1CCCc2ccccc21 6638284 UPEZUPAULHFGDJ-GOSISDBHSA-N 416.499 2.320 0 40 HEAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 6847565 YNELQODXIPEEFA-KRWDZBQOSA-N 418.515 2.450 0 40 HEAB COc1cccc(CNC(=O)CC[C@@H]2N=C3c4ccccc4NC(=S)N3C2=O)c1 8210347 METHDHWPHKGSJL-KRWDZBQOSA-N 408.483 2.460 0 40 HEAB CC(C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)C(=O)O 8971994 MYDLBGZFEPQYJJ-QZTJIDSGSA-N 409.442 2.111 0 40 HEAB biogenic COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1OC 9356528 PFRPPKRYIXFRRV-AWEZNQCLSA-N 420.487 2.413 0 40 HEAB CC[C@H](Oc1cccc(OC)c1)C(=O)N1CCc2c(O)nc(-c3cnccn3)nc2C1 12241677 WZTGSFUBNRTDRT-IBGZPJMESA-N 421.457 2.390 0 40 HEAB COc1ccc(CCNC(=O)c2cc(Br)ccc2-n2cnnn2)cc1 12409744 NNSORTJQCLVPIU-UHFFFAOYSA-N 402.252 2.406 0 40 HEAB COc1ccc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc1OC 12821670 HKMPSHXWOHFPJD-UHFFFAOYSA-N 410.517 2.348 0 40 HEAB CCOc1ccc(N(CC(=O)NCCN(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 13649087 IWMPWMBMLZGFEP-UHFFFAOYSA-N 419.547 2.267 0 40 HEAB CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CCCc2ccccc21 16694634 GGMIAVRJOUKHHI-FQEVSTJZSA-N 401.532 2.002 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)[C@@H]2[C@H]3CCCC[C@H]3[C@H]2NC(=O)c2cc[nH]n2)cc1 19211272 RXHPSCWWXYUTFU-UKBAYJJMSA-N 402.520 2.326 0 40 HEAB C[C@@H](Cc1ccc(N(C)C)cc1)NC(=O)C1CN(S(=O)(=O)c2ccc(F)cc2)C1 19747422 GSVYKTVYEUUXQM-HNNXBMFYSA-N 419.522 2.260 0 40 HEAB CNc1nc([C@@H]2CCCN2S(=O)(=O)C2CCCCC2)nc2c1CCN(C(C)=O)C2 19752891 JHXYUGXWYSYOTM-SFHVURJKSA-N 421.567 2.222 0 40 HEAB CNS(=O)(=O)c1ccc(Br)c(C(=O)NCCN(C(C)C)C(C)C)c1 24830206 AQFTUDLFUVSKPD-UHFFFAOYSA-N 420.373 2.206 0 40 HEAB Cc1cc(N2CCN(CCC(=O)Nc3ccc(C(N)=O)cc3)CC2)nc(C(C)C)n1 28891251 BYIBFAGEJOZFQQ-UHFFFAOYSA-N 410.522 2.158 0 40 HEAB Cn1c(=O)c2cc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)cnc2n(C)c1=O 31393687 AFZOKLDHWQLRND-OAHLLOKOSA-N 421.482 2.219 0 40 HEAB CC(C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(Cl)cc1Cl 32103107 FYWCGOGWSQPEAB-RISCZKNCSA-N 422.334 2.443 0 40 HEAB NC(=O)[C@@H]1CC(C(=O)NC[C@@H](c2ccccc2)N2CCCC2)=NN1c1ccccc1 32772375 ONLRHEJXXVVRJQ-SFTDATJTSA-N 405.502 2.060 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)NC3CCCCC3)CC2)c(C)c1 35269018 CBNZSBRMAVBBTN-SFHVURJKSA-N 407.580 2.447 0 40 HEAB COc1cc(C)c(S(=O)(=O)N2CC(=O)N3CCc4ccccc4[C@@H]3C2)cc1C 36108744 OXPSKMOJMVMDTG-SFHVURJKSA-N 400.500 2.442 0 40 HEAB CN(CC(=O)NC[C@H](c1ccccc1Cl)N1CCOCC1)C(=O)c1ccco1 36396311 FOMMOBIJZXWTHK-QGZVFWFLSA-N 405.882 2.195 0 40 HEAB CS(=O)(=O)c1ccc(Cc2nnc(NC(=O)c3ccc4c(c3)OCO4)o2)cc1 36659310 IQAPGDFKLJUHBG-UHFFFAOYSA-N 401.400 2.045 0 40 HEAB CCCCCNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1I 40140071 LMBINFWGVJTCEB-UHFFFAOYSA-N 424.304 2.462 0 40 HEAB NC(=O)[C@H]1CCCN1C(=O)C1CCN(C(=O)/C=C/c2ccc(OC(F)F)cc2)CC1 40150925 UWDWASGSOXOJBM-ZGRWHYIRSA-N 421.444 2.016 0 40 HEAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(Cc2ccc(S(=O)(=O)N(C)C)o2)C1=O 47313488 SDGWVSABDOVNRG-SFHVURJKSA-N 409.439 2.026 0 40 HEAB O=C(NCc1ccnc(-n2cccn2)c1)Nc1cccc(Cn2cccnc2=O)c1 48331762 RNQSNDJYTIZSJA-UHFFFAOYSA-N 401.430 2.194 0 40 HEAB COCCn1nc(C(=O)NCc2ccccc2CN2C[C@H](C)C[C@@H](C)C2)ccc1=O 48361903 HDRUINQILHTEDG-QZTJIDSGSA-N 412.534 2.298 0 40 HEAB COc1cccc(NC(=O)Cn2cccc(S(=O)(=O)N3CCCCCC3)c2=O)c1 49409225 FZUPZYPTMIBRRC-UHFFFAOYSA-N 419.503 2.060 0 40 HEAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)C1 57009334 AFLINRSWIMQPEG-HZPDHXFCSA-N 400.589 2.305 0 40 HEAB Cc1cc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)no1 57503796 LWJSJNRFIBAUOO-UHFFFAOYSA-N 417.385 2.148 0 40 HEAB CN(Cc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)N2CCOCC2)CC1 60100465 PCZYVMQINQFHCU-UHFFFAOYSA-N 421.485 2.179 0 40 HEAB CN1C[C@H](C(=O)N2CCC[C@H](c3nnc(-c4nccc5ccccc45)o3)C2)CC1=O 72390121 AAKLQSYOGQVVPZ-JKSUJKDBSA-N 405.458 2.469 0 40 HEAB CC[C@@H](C(=O)NCCOC)n1cc(-c2nc(-c3ccccc3F)no2)ccc1=O 77100781 IAAWKBLUKPSSFS-INIZCTEOSA-N 400.410 2.418 0 40 HEAB CS(=O)(=O)c1ccc(NC(=O)CNc2ccccc2N2CCC(CO)CC2)cc1 83989627 BHEIVSSPVZIARP-UHFFFAOYSA-N 417.531 2.349 0 40 HEAB COC(=O)N[C@@H](C(=O)N1CCC[C@@H](CNC(=O)c2ccncc2Cl)C1)C(C)C 95448211 PGWDCOUHJUCDCY-XJKSGUPXSA-N 410.902 2.084 0 40 HEAB O=C(N[C@@H]1CCCc2ccccc21)[C@@H]1CCCN(c2cc(-n3cncn3)ncn2)C1 96124005 XYGGTHXNTZREJT-IEBWSBKVSA-N 403.490 2.468 0 40 HEAB Cc1cccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cccnc3)C3(CCOCC3)C2)c1 96241006 OULSGQQAIFTXJC-IBGZPJMESA-N 415.515 2.446 0 40 HEAB CC(C)(C)OC(=O)N[C@@]1(CN)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(Br)cc1 218193447 UUVZOKGAQXAXDM-HEHGZKQESA-N 419.341 2.182 0 40 HEAB COc1ccc(CCNC(=O)c2ccc(C)c(N(C)S(C)(=O)=O)c2)cc1OC 222450350 MKFNAWFJFWRWKM-UHFFFAOYSA-N 406.504 2.381 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)ccc1OC 222758700 UPAIIQJUSAYNMC-UHFFFAOYSA-N 416.550 2.455 0 40 HEAB COc1ccc(S(=O)(=O)NCc2nc(-c3cccs3)no2)cc1NC(C)=O 223907013 IZMHYTMLTZGQAM-UHFFFAOYSA-N 408.461 2.244 0 40 HEAB COC(=O)CN(c1cc(C(=O)OC)ccc1C)S(=O)(=O)c1ccc(OC)c(C)c1 224649723 BGNYHTPVRXCTGK-UHFFFAOYSA-N 421.471 2.467 0 40 HEAB CN1CCN(Cc2nc(C3(O)CCN(C(=O)c4ccccc4F)CC3)cs2)CC1 225472866 DQPOTQBQPYRKMW-UHFFFAOYSA-N 418.538 2.153 0 40 HEAB biogenic,in-vitro O=c1c(=O)n2c(nn1C1CCCC1)CO[C@]1(CCN(Cc3cccc(Cl)c3)C1)C2 306134388 NLNTYQYDZTYKDA-NRFANRHFSA-N 416.909 2.348 0 40 HEAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1C 408535856 XMOUCRFDDOLZDD-UHFFFAOYSA-N 406.504 2.386 0 40 HEAB COC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 408594248 PJBDZDMYDTZSJZ-GFCCVEGCSA-N 419.341 2.001 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)NC(C)C)Cc2ccccc2)c1 409379336 WFWSWIIGSLTTHU-UHFFFAOYSA-N 406.504 2.419 0 40 HEAB COc1ccc2[nH]c(C(=O)NCCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc2c1 524732239 RXISVCJDZHHTNA-WBVHZDCISA-N 406.486 2.187 0 40 HEAB biogenic CSCC[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)n1c(O)nc2ccccc2c1=O 524732702 LCNJCGLULHIJBH-INIZCTEOSA-N 412.471 2.134 0 40 HEAB CCS(=O)(=O)C[C@@H](C)NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 603459577 OSTBNBLZDSKGDT-GFCCVEGCSA-N 407.458 2.256 0 40 HEAB CCC(=O)N1CCCN(C)CCCN(C(=O)CN(C)C)Cc2cc(F)c(F)cc21 643581327 LFPUOHWNPSFHEH-UHFFFAOYSA-N 410.509 2.324 0 40 HEAB O=c1ccc(-c2cccc(F)c2)nn1C1CN(S(=O)(=O)CCC(F)(F)F)C1 1776009091 UJKVGIBONDZDJL-UHFFFAOYSA-N 405.373 2.188 0 40 HEAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2N)cc1 1105439 ZHHBCLVESJVYSD-UHFFFAOYSA-N 400.439 2.487 0 40 HEAB CCCCOc1ccc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 3443619 ZNOUGXXQQVYUBW-UHFFFAOYSA-N 406.460 2.308 0 40 HEAB COc1ccc(CCNC(=O)CSc2nnnn2-c2cc(C)ccc2OC)cc1 3533868 FJJQHXJNJMXRDI-UHFFFAOYSA-N 413.503 2.439 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CC(=O)Nc2ccccc21)C(=O)O 4090700 UIRBMPIYOKMRML-XUWXXGDYSA-N 418.494 2.185 0 40 HEAB biogenic C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)N1CCCc3ccccc31)C2=O 5067328 KLMDBRGRKYSIFI-QRQCRPRQSA-N 413.474 2.010 0 40 HEAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCCC2)cc1 5294158 UUBCBUGAFOZEMH-INIZCTEOSA-N 400.504 2.345 0 40 HEAB O=C(COC(=O)c1cc(F)c(F)cc1Cl)NN1C(=O)NC2(CCCCC2)C1=O 5830757 GMUHRNGYJJHVON-UHFFFAOYSA-N 415.780 2.061 0 40 HEAB O=C(O[C@@H]1CCCCC1=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 6404725 SVSGNRRZCFCYLP-OAHLLOKOSA-N 401.868 2.029 0 40 HEAB C[C@@H](Cn1cc(Br)cn1)C(=O)N1N=C(C(F)F)C[C@]1(O)C(F)F 6521350 AXLITHNAMWRQRK-QTTZVWFDSA-N 401.158 2.089 0 40 HEAB COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@H]3CCO)C2=O)cc1 6660397 NQXFNSVAQKXIRE-ZKMNFCBKSA-N 404.488 2.495 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1C 7212711 ICKFSNQUYDFOHN-UHFFFAOYSA-N 400.547 2.060 0 40 HEAB C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCc1ccc(CN2CCCC2)cc1 7718217 QEWJQVOQUWXNMW-KRWDZBQOSA-N 401.532 2.266 0 40 HEAB O=C(C[C@@H](NCCNC(=S)Nc1ccccc1)C(=O)O)Nc1ccc(F)cc1 8436170 VDOQLLQKLKDTQE-MRXNPFEDSA-N 404.467 2.184 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCCCC3)C2)cc1 9306705 CRZTTWCAEUJYDW-INIZCTEOSA-N 407.536 2.495 0 40 HEAB Cc1cc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c(C)n1C[C@@H]1CCCO1 11330444 PXLHNNYIVXFBLV-INIZCTEOSA-N 423.469 2.489 0 40 HEAB CCC(CC)C(=O)N1CCN(S(=O)(=O)c2cnc(-c3ccncc3)nc2C)CC1 12229958 QCHXFWMKVCRNIN-UHFFFAOYSA-N 417.535 2.116 0 40 HEAB O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)[C@H]1CCC(=O)N1C(=O)[C@@H]1CCCN1 15108592 TYIUACDVEQXMMP-JKSUJKDBSA-N 413.474 2.326 0 40 HEAB CN(Cc1ccccc1N1CCOCC1)S(=O)(=O)c1cccc2nsnc12 19078890 LQPZQCHDLFVAMI-UHFFFAOYSA-N 404.517 2.349 0 40 HEAB O=C(c1cccnc1)N1CCc2nc([C@H]3CCCCN3C(=O)C3CCC3)[nH]c(=O)c2C1 19337710 ISRYXYWTBNIVEG-LJQANCHMSA-N 421.501 2.217 0 40 HEAB COc1cc(CN2CCN(C(=O)c3ccn(C(F)F)n3)CC2)cc(OC)c1OC 19549832 KHNXNEFWWOZJEQ-UHFFFAOYSA-N 410.421 2.262 0 40 HEAB CC(C)c1cc(C(=O)Nc2ccc3c(c2)N(C)CCC3)c2c(=O)[nH]c(=O)n(C)c2n1 19714542 BJMADTZLMWGHKN-UHFFFAOYSA-N 407.474 2.380 0 40 HEAB C[C@H]1Cc2cc(C(=O)N3CCN(C)CC3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449676 XDMJOTNSBXNXHL-HNNXBMFYSA-N 417.506 2.353 0 40 HEAB Cc1ccc(CNC(=O)c2sc3nc(CN4CCOCC4)[nH]c(=O)c3c2C)cc1 22024824 CNKWQZUGIKMZQY-UHFFFAOYSA-N 412.515 2.364 0 40 HEAB C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)[C@H]1CC(=O)Nc2cc(F)ccc21 22384289 KERXZWHVXXVPGZ-ZBEGNZNMSA-N 405.451 2.119 0 40 HEAB COc1cccc([C@H](CNS(=O)(=O)c2ccc(F)cc2C)N2CCOCC2)c1 23108036 YZHJYSMJKMHEKL-IBGZPJMESA-N 408.495 2.495 0 40 HEAB COc1ccc(/C=C/C(=O)N2CCN(c3ncnc4c(C)nn(C)c34)CC2)cc1OC 28559285 OEXORZYIBGINFZ-SOFGYWHQSA-N 422.489 2.051 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1CC(=O)NCc1cccs1 28721697 QDMLEMKOACKFAQ-OAQYLSRUSA-N 423.542 2.340 0 40 HEAB CC[C@H]1c2ccsc2CCN1C(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1 32781373 GHDWDHPTACZDBG-INIZCTEOSA-N 409.533 2.247 0 40 HEAB COc1ccc(C2(CN3C(=O)[C@@H](CCC(=O)NC(C)C)N=C3O)CCOCC2)cc1 36596974 WLXZDSMHFSTSAM-GOSISDBHSA-N 417.506 2.173 0 40 HEAB biogenic CCOC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 39614010 SIZQHYOHXHCYHI-UHFFFAOYSA-N 403.410 2.452 0 40 HEAB CCN(CC)CCOc1ccccc1CNC(=O)Cn1ncc2ccccc2c1=O 46798259 XTMHJXDSCPSODF-UHFFFAOYSA-N 408.502 2.434 0 40 HEAB COc1ccc(C[C@H](NC[C@@H](O)CN2CCOCC2)c2ccc(OC)cc2)cc1 57993532 YNISYUGGABUNQW-OFNKIYASSA-N 400.519 2.270 0 40 HEAB CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 59444199 PIOQOHLDZUOONW-UHFFFAOYSA-N 406.504 2.073 0 40 HEAB O=C(Cc1ccc(NC(=O)N2CCC[C@H](N3CCCC3)C2)cc1)N1CCOCC1 69529282 VVXKEMTVZQBORB-FQEVSTJZSA-N 400.523 2.180 0 40 HEAB COc1cc(C)c(Sc2cnc(N)s2)cc1C(=O)N1CCN(C(C)=O)CC1 95080055 FARNTXCAKWOTQH-UHFFFAOYSA-N 406.533 2.498 0 40 HEAB CCC[C@H](C)[C@@]1(CC)C(=O)N=C(S[C@@H]2CS(=O)(=O)C[C@@H]2OC(C)=O)N=C1O 95471874 YHYGEDVIEBIQKQ-WCFLWFBJSA-N 418.537 2.134 0 40 HEAB Cc1ccc2[nH]nc(C(=O)NC[C@H]3CN(C(=O)c4ccccc4)[C@H]4CCN3C4)c2c1 95981068 RZLBPMXYVJBTSJ-ROUUACIJSA-N 403.486 2.200 0 40 HEAB CC1=NC2(CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)C(=O)N1CC1CC1 96087506 ZVGXPGZHRBFCLK-UHFFFAOYSA-N 409.534 2.330 0 40 HEAB Cc1nc(-c2ccccc2Cl)sc1CNC(=O)CCn1ccc(=O)[nH]c1=O 96096731 FUQVVHOCMIQQAL-UHFFFAOYSA-N 404.879 2.328 0 40 HEAB O=C1N[C@@H](CC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)C(=O)Nc2ccccc21 96115508 FNNJZYKNGMDPBE-IBGZPJMESA-N 417.469 2.410 0 40 HEAB biogenic COc1cccc(S(=O)(=O)N2CCc3onc(COc4cccnc4)c3C2)c1 96260086 HZXVDOORVCGCTB-UHFFFAOYSA-N 401.444 2.404 0 40 HEAB CC(C)CN1C[C@@]23CN(C(=O)Nc4ccc(Cl)cc4)C[C@@H](C[C@@H]2S1(=O)=O)O3 96264077 ZDNKVFOEORLIAZ-RYRKJORJSA-N 413.927 2.385 0 40 HEAB COc1cc(C(=O)Nc2nc3n(n2)[C@H](c2ccccc2)CC(=O)N3)cc(OC)c1OC 96297353 KTRPNIOAUABYQO-AWEZNQCLSA-N 423.429 2.488 0 40 HEAB CN1CCC(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)CC1 113949202 HQRXBEXDPPNGGO-UHFFFAOYSA-N 413.971 2.092 0 40 HEAB COC[C@]1(C(=O)O)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(C)cc1 218172202 XBLQFFQKKIDTDT-HBFSDRIKSA-N 404.440 2.381 0 40 HEAB COc1cccc(OC)c1CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(C)=O 223902803 ZGVJRVSWPQSTPU-UHFFFAOYSA-N 404.488 2.434 0 40 HEAB O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1nnc(-c2ccccc2)s1 224736466 JLRKGVLYDZUFDM-UHFFFAOYSA-N 414.468 2.378 0 40 HEAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1 225044983 PWLVSXKYBZOAOM-UHFFFAOYSA-N 420.516 2.095 0 40 HEAB O=C(NC[C@@]1(O)CCCN(c2cnccn2)C1)c1ccc(CN2CCCCC2)cc1 257236642 HDAYSHJHOBIQIR-QHCPKHFHSA-N 409.534 2.224 0 40 HEAB CS(=O)(=O)N1C[C@H](C(=O)NCCOCc2ccccc2)Oc2ccc(Cl)cc21 260841585 AQKQALHGFPFJFV-GOSISDBHSA-N 424.906 2.200 0 40 HEAB COc1ccc(CN2CC3(CN(CCc4ccccc4)C[C@@H]4C[C@@H](O)CN43)C2)cc1 514289514 MZPKXMPKFSUIOE-XZOQPEGZSA-N 407.558 2.243 0 40 HEAB biogenic,in-vitro CN1C(=O)CCN(CC(=O)NCc2ccc(C(=O)N3CCCC3)cc2)c2ccccc21 532734525 KNYZQDPIKLKJCG-UHFFFAOYSA-N 420.513 2.412 0 40 HEAB CSC[C@H](C(=O)N1CCN(c2ccccc2)CC1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 601570465 IHFWZSXFTPEPLW-GUDVDZBRSA-N 415.559 2.242 0 40 HEAB Cc1ccc2c(ccn2CC(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)c1 1565524248 HDFYRVDDFSRVTQ-UHFFFAOYSA-N 418.563 2.215 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H]2CCCc3ccccc32)cc1 3524190 XCWYBHNGCOUACT-HXUWFJFHSA-N 415.515 2.459 0 40 HEAB COC(=O)CN1C(=O)N/C(=C/c2cccn2-c2cccc(Br)c2)C1=O 4748620 RJNKRWIMNOPGAJ-NTEUORMPSA-N 404.220 2.306 0 40 HEAB CCc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2snc(C(N)=O)c2N)cc1 5667409 VZDXSBOTNIQZQO-UHFFFAOYSA-N 415.519 2.092 0 40 HEAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)NC(=O)N[C@@H]3CCCC[C@@H]3C)C2=O)cc1 8643986 KSVJTETZCSWFOO-PXARDIRTSA-N 400.479 2.167 0 40 HEAB CCN(CC)S(=O)(=O)c1c(C)nn(S(=O)(=O)c2ccc(OC)c(C)c2)c1C 8755073 XETCRBSZRWSLRF-UHFFFAOYSA-N 415.537 2.084 0 40 HEAB Cc1cc(NC(=O)C(=O)N[C@@H]2C[C@@H](C)CC(C)(C)C2)n(-c2nc(C)c(C)c(=O)[nH]2)n1 9038803 OOCQLAPPZZTZBW-IAQYHMDHSA-N 414.510 2.150 0 40 HEAB COCCSc1nnc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)s1 9288682 SIIZVZQHDNHYRL-ZDUSSCGKSA-N 424.523 2.445 0 40 HEAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCCn1ccc2ccccc21 9470882 KGLRHQVRRVQJRR-OAHLLOKOSA-N 410.499 2.275 0 40 HEAB COc1ccc([C@H](CNC(=O)N2CCN(c3ncccn3)CC2)N2CCCC2)cc1 9606753 BADIPKVBQCSQTJ-FQEVSTJZSA-N 410.522 2.154 0 40 HEAB O=C(CN1C(=O)COc2ccccc21)Nc1ccc(N2CCOCC2)c2ccncc12 9681244 AMBJYCDWMOLUCX-UHFFFAOYSA-N 418.453 2.436 0 40 HEAB Cc1cccc2c(=O)n(CC(=O)Nc3cccc(-c4nnnn4C4CC4)c3)cnc12 9711486 VSZYEXYQEDBNIJ-UHFFFAOYSA-N 401.430 2.332 0 40 HEAB O=C(CSc1nc(=O)n(CCO)c2c1CCC2)Nc1ccccc1C(F)(F)F 10256563 XNKSAHDMRMZOGQ-UHFFFAOYSA-N 413.421 2.474 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)Cc2cc(-c3ccc(F)cc3)on2)cc1 11693168 WIRSQIMGDWMKMF-UHFFFAOYSA-N 403.435 2.030 0 40 HEAB Cc1cc(C(=O)N2CCOCC2)nn1CC(=O)Nc1ccc(OC(F)(F)F)cc1 11927662 VWZKROMYCOKAGB-UHFFFAOYSA-N 412.368 2.201 0 40 HEAB O=C(CN1C(=O)[C@H]2CCCN2C(=O)c2ccccc21)Nc1ccc2c(c1)OCCO2 12146253 ONTGGUXXVVBSKX-QGZVFWFLSA-N 407.426 2.048 0 40 HEAB Cc1ccc2cc(C)c3nn(CCNC(=O)CCc4c(C)n[nH]c4C)c(=O)n3c2c1 12146427 FQXNOUQKSVDQHY-UHFFFAOYSA-N 406.490 2.355 0 40 HEAB O=C1C[C@H](C(=O)Nc2cccc(Cl)c2)c2c(nc(N3CCCCC3)[nH]c2=O)N1 12409419 YOVKXCBLLBCTTI-ZDUSSCGKSA-N 401.854 2.478 0 40 HEAB COc1ccc([C@@H](CNC(=O)c2ccc3c(c2)OCO3)N2CCOCC2)cc1OC 12753614 KWVIWPBTRVEQID-QGZVFWFLSA-N 414.458 2.236 0 40 HEAB CCONC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12 12973661 KNEDIROAUMVBJZ-UHFFFAOYSA-N 405.407 2.149 0 40 HEAB COCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 13680318 XWBVZLWBCFKXMC-UHFFFAOYSA-N 409.335 2.298 0 40 HEAB CCCO[C@@H]1CCCN(CC(=O)N2CC[C@@H](c3cc(=O)n4c(n3)CCCCC4)C2)C1 19503778 UMUHEGOBNPTIDY-RTBURBONSA-N 416.566 2.177 0 40 HEAB COc1ccc(CC(=O)N2CCC(O)(Cn3cnc4ccccc4c3=O)CC2)cc1C 19571047 UMHXWYZHNSYCKQ-UHFFFAOYSA-N 421.497 2.310 0 40 HEAB CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@@H]2CN(CC3=CCCOC3)CCO2)n1 19692962 GGVYMTSXVKYRJA-FQEVSTJZSA-N 423.517 2.029 0 40 HEAB Cc1nc([C@@H]2CCN(C(=O)c3ccc(=O)n(C)c3)C2)ncc1C(=O)Nc1ccccc1 19766105 JGECRLAKGWDOKF-MRXNPFEDSA-N 417.469 2.366 0 40 HEAB O=C(O)C[C@@H]1CCN(C(=O)C2CCC2)C[C@@H]1CCN1CCN(c2ccccn2)CC1 20463390 JDCJVBZKOGRMHE-PMACEKPBSA-N 414.550 2.333 0 40 HEAB biogenic,in-vitro COc1ccc(S(=O)(=O)NC[C@@H](c2ccsc2)N2CCN(C)CC2)cc1F 22767171 ONXKTIRUMYLLQL-KRWDZBQOSA-N 413.540 2.163 0 40 HEAB Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(N3CCOCC3)nc2)n1 32883658 PXHHTXUJIBWHDH-UHFFFAOYSA-N 421.461 2.094 0 40 HEAB CCN(CC)C(=O)COC(=O)[C@@H]1CC(=O)N(c2cc(Cl)c(OC)cc2OC)C1 35800648 IYWVROSTJMNQEM-GFCCVEGCSA-N 412.870 2.122 0 40 HEAB CCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1Cc2ccccc2CN1 36543712 GJKYLCLYBYJDCE-FCHUYYIVSA-N 404.514 2.436 0 40 HEAB biogenic CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1 36707997 QHIMJVCVNWHXQV-UHFFFAOYSA-N 413.503 2.028 0 40 HEAB C[C@@H]1NC(C(=O)NCc2cccnc2OC2CCCC2)=NN(c2ccccc2)C1=O 42074982 GXZOPRNCRUTWHX-HNNXBMFYSA-N 407.474 2.358 0 40 HEAB CC(C)(C)n1nc(C2CC2)cc1C(=O)NCCNS(=O)(=O)Cc1ccccc1 49734465 MFBSLHZLJLMBRT-UHFFFAOYSA-N 404.536 2.365 0 40 HEAB CCOc1ccc(N2C(=O)CN(Cc3ccc(F)cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 57738444 VAPXIRMJNMUIGK-PMACEKPBSA-N 418.490 2.239 0 40 HEAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](c2ccc(F)c(F)c2F)CC(O)=N3)CC1 61719659 JCARXBMESCBBSN-SNVBAGLBSA-N 421.379 2.013 0 40 HEAB O=C(c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)N1CCCN(C2CC2)CC1 71846709 XBLPUSUROCLXKD-UHFFFAOYSA-N 411.955 2.435 0 40 HEAB CCOc1cccc(-c2noc(Cn3nc4cc(-c5nc(C)no5)ccn4c3=O)n2)c1 77100800 PVHRVWJFZCALBY-UHFFFAOYSA-N 419.401 2.351 0 40 HEAB CC1(C)C[C@]2(NC(=O)N(CC(=O)NCCCCc3ccccc3)C2=O)C(C)(C)O1 95419327 RVYQRERNDMQPTP-JOCHJYFZSA-N 401.507 2.394 0 40 HEAB COC(=O)c1nc(NC(=O)[C@H](c2ccccc2)n2cnnn2)sc1CC(C)C 95479287 HDFFPCFUVCWTSS-HNNXBMFYSA-N 400.464 2.343 0 40 HEAB CCC(CC)NC(=O)c1ccc2nnc([C@@H]3CN(C(C)=O)CCN3C(C)C)n2c1 96268097 BMBBBGQDASMMBZ-SFHVURJKSA-N 400.527 2.261 0 40 HEAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 102327017 ABXFAELWDNMNBN-WZGNDQMWSA-N 420.575 2.462 0 40 HEAB COc1cc(-c2cc(C(=O)N3CC(Oc4nccs4)C3)[nH]n2)cc(OC)c1OC 206921098 LAWRSNKLFFCJFC-UHFFFAOYSA-N 416.459 2.462 0 40 HEAB CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCc3cc(Br)ccc32)C1 222616871 SCXFSVJAYCLIQI-CYBMUJFWSA-N 401.326 2.400 0 40 HEAB C[C@@H](NC(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222739810 SMALMCOTNNYYQK-AUUYWEPGSA-N 404.488 2.268 0 40 HEAB COc1ccc(OCCNC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1 223697286 HDOPLNXUZRKOTM-OAHLLOKOSA-N 422.503 2.054 0 40 HEAB CCOC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 224797081 ZWVCESBNKVLEKE-UHFFFAOYSA-N 409.460 2.471 0 40 HEAB CCN(CC)CCNC(=O)[C@H]1C[C@H]2CC[C@H]1C[C@@]21NC(=O)c2ccc(OC)cc2O1 247950268 LMFWRRWMWGNVMT-KOCGSJPCSA-N 415.534 2.408 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)[C@@H]2CCCCO2)CC1 257324512 WPAUOKQCNYRYJS-CUDBPUKSSA-N 402.535 2.392 0 40 HEAB Cc1cc(C)cc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)c1 260895063 GSXJWCNFGZOZLW-KRWDZBQOSA-N 404.488 2.026 0 40 HEAB COC[C@H](C)NC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 408621685 NTFZOXAJWXKOAT-INIZCTEOSA-N 406.504 2.350 0 40 HEAB Cn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)NCc1ccccc1 409165676 APGPWOBAOQLVEG-UHFFFAOYSA-N 409.515 2.083 0 40 HEAB CCCNC(=O)CSC(Nc1ccc(C)c(C)c1)=C1C(=O)N(C)C(=O)N(C)C1=O 409377874 LVULIHCQLGOHIL-UHFFFAOYSA-N 418.519 2.237 0 40 HEAB CC(C)CC(=O)NC[C@H]1CCCc2nc3c(c(=O)n21)CN(C(=O)c1ccccc1)CC3 585110179 SOMGRFUNGKAWLK-GOSISDBHSA-N 422.529 2.482 0 40 HEAB CN(Cc1ccc(OCc2nccn2C)cc1)C[C@@]1(O)CCCN(c2cnccn2)C1 585269901 PKISHXGRBJBXDW-QHCPKHFHSA-N 422.533 2.252 0 40 HEAB O=C(Cc1ccccc1)N1CCCN(c2ccc3nnc(-c4ccncc4)n3n2)CC1 1775974545 UZVDTCNJHGJQBP-UHFFFAOYSA-N 413.485 2.468 0 40 HEAB COCc1cn(C2C[C@@H]3CC[C@H](C2)N3S(=O)(=O)c2cc(C)ccc2OC)nn1 1888888516 UFDKTXCXIDWJKA-SJPCQFCGSA-N 406.508 2.298 0 40 HEAB COC(=O)c1sc(S(=O)(=O)Nc2ccccc2C(=O)O)c(C(=O)OC)c1C 1795947 PNVQLOACFHRKCN-UHFFFAOYSA-N 413.429 2.129 0 40 HEAB O=C1CN(C(=O)COC(=O)C[C@H]2Sc3ccccc3NC2=O)c2ccccc2N1 3355380 AYTVJGKKHXQGPJ-MRXNPFEDSA-N 411.439 2.018 0 40 HEAB COc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(OC)c(OC)c3)C2=O)cc1 3503104 OQGOPRKOUWSJKN-NRFANRHFSA-N 413.430 2.118 0 40 HEAB C[C@@H](OC(=O)c1ccc(OC(F)F)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3522731 OYWHYDBXNYMBAF-SNVBAGLBSA-N 414.386 2.119 0 40 HEAB C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)NCc2cccs2)C1=O 3595493 QUKHMUJXCNRZQL-GOSISDBHSA-N 409.414 2.433 0 40 HEAB O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1 4323149 XNZLPLPZBGWFCR-UHFFFAOYSA-N 407.923 2.222 0 40 HEAB CC[C@@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1F 4385785 SPSLOBKZEFLWPC-MRXNPFEDSA-N 413.497 2.386 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@H](C)c3ccccc3)CC2=O)cc1 5307023 QYWRGIPAVGMHAB-RYRKJORJSA-N 409.486 2.430 0 40 HEAB C[C@@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)N1CCCC1 5872724 GWMMKJOREDIAPK-CQSZACIVSA-N 419.503 2.336 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccccc3)c2)C[C@H](C)O1 5938983 JLWGYPFIGCSTPD-IRXDYDNUSA-N 418.515 2.293 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCC(C(N)=O)CC2)cc1 6213949 DGTZRHJTXQAWLA-UHFFFAOYSA-N 401.488 2.133 0 40 HEAB Cn1c(Cc2cccs2)nnc1SCC(=O)N1CCN(c2ccccn2)CC1 8280238 DDEPRULVHOYIJC-UHFFFAOYSA-N 414.560 2.303 0 40 HEAB Cc1nc(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)n(CC(C)C)c1C 8483901 ZNFDTISVVONAAH-UHFFFAOYSA-N 406.552 2.436 0 40 HEAB CCc1ccc(NC(=O)C2=CC(c3ccc4c(c3)OCO4)=NS(=O)(=O)N2C)cc1 8587807 UZXINVBWHBWYON-UHFFFAOYSA-N 413.455 2.480 0 40 HEAB Cc1ccccc1-n1c(SCc2cc(=O)c(O)co2)nnc1N1CCOCC1 8705335 APDGMTSZFUXAQD-UHFFFAOYSA-N 400.460 2.363 0 40 HEAB CC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)NCCO3)cc1 8961824 DQPYKXKTMGCDAS-UHFFFAOYSA-N 403.460 2.204 0 40 HEAB Cc1nn2c(=O)[nH]c(SCC(=O)N3C[C@@H](C)O[C@H](C)C3)nc2c1-c1ccccc1 9107555 DZVDTRPSAWRWFK-CHWSQXEVSA-N 413.503 2.121 0 40 HEAB Cc1ccc(C(=O)Nc2nc3c(s2)CC[C@H]3C(=O)N2CCC(C(N)=O)CC2)cc1 9132361 JHOBOWOHAIRXGU-OAHLLOKOSA-N 412.515 2.458 0 40 HEAB O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 10060209 RWGKKVQEKBPIJX-UHFFFAOYSA-N 422.528 2.274 0 40 HEAB COc1ccc(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc1S(=O)(=O)NC(C)(C)C 10457931 ZFAKIVQHCDIENL-UHFFFAOYSA-N 421.519 2.007 0 40 HEAB CC(C)COc1cc(S(=O)(=O)N(C)C)ccc1N1CC(=O)N(CC(C)C)C1=O 12322717 MIGNHFAJOHZPGS-UHFFFAOYSA-N 411.524 2.396 0 40 HEAB Cc1cccc(N2CCN(C(=O)CCc3c(C)nc4nc(N)nn4c3C)CC2)c1C 12562958 PVWDGVKLKXPWDV-UHFFFAOYSA-N 407.522 2.222 0 40 HEAB Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccccc2C)ccc1F 13371817 VNOGFJTZSYIFBN-OALUTQOASA-N 411.520 2.172 0 40 HEAB CCOC(=O)C1CCN(C(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)CC1 13730456 SSRRCJDAEHWTCT-UHFFFAOYSA-N 405.447 2.317 0 40 HEAB O=C(Cn1nnn(-c2cccs2)c1=O)N[C@H]1CCSc2ccc(Cl)cc21 14245809 DBELASUKHVXCKM-LBPRGKRZSA-N 407.908 2.497 0 40 HEAB O=C(Cc1cccs1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 15883960 HXEFHSVEESJDIT-UHFFFAOYSA-N 405.487 2.163 0 40 HEAB Cc1nc([C@@H]2CCCN(C(=O)c3cccc(S(N)(=O)=O)c3)C2)c2sccn12 19240763 QFNDEILWEADFPQ-CQSZACIVSA-N 404.517 2.371 0 40 HEAB O=C(NCc1cc(=O)[nH]c(N2CCOCC2)n1)c1cccc(-c2ccc(F)cc2)c1 19293285 KOPARWIMKDRYRZ-UHFFFAOYSA-N 408.433 2.343 0 40 HEAB CC1(C)OC(=O)C[C@H]1C(=O)N1CCC[C@H]([C@@H]2C[C@H](C(F)(F)F)n3ncnc3N2)C1 19460436 JZKNDBTVAFAERV-ZDEQEGDKSA-N 415.416 2.146 0 40 HEAB COc1cccc(N2C[C@H](NC(=O)c3cnc(N4CCC(C)CC4)nc3)CC2=O)c1 19497085 APLUDCCIFXHMNB-QGZVFWFLSA-N 409.490 2.257 0 40 HEAB COCCn1nnnc1[C@H](c1ccccc1)N1CCN(c2cccc(OC)c2)CC1 19594067 KJNPOUGLYMLCRU-NRFANRHFSA-N 408.506 2.240 0 40 HEAB Cc1ncc(C(=O)NCc2ccccc2)c([C@@H]2CCCCN2S(=O)(=O)N(C)C)n1 19767004 LAJNXEAMLFKEBB-SFHVURJKSA-N 417.535 2.048 0 40 HEAB O=C(C[C@]1(O)C(=O)N(CN2CCC3(CC2)OCCO3)c2ccccc21)c1ccccc1 20428599 LSRDXLPKJCLXBG-XMMPIXPASA-N 422.481 2.290 0 40 HEAB COC(=O)c1cc(COC(=O)/C=C/C(=O)OCc2cc(C(=O)OC)c(C)o2)oc1C 20868311 MARAVBQHDSPBQQ-AATRIKPKSA-N 420.370 2.405 0 40 HEAB CC(=O)N[C@@H](CC(=O)N1C[C@@H](C(=O)N(C)C)Oc2ccccc21)c1ccc(C)cc1 21709953 QNIBZJUXLBAMFJ-RXVVDRJESA-N 409.486 2.445 0 40 HEAB COC(=O)C[C@@H]1C(=O)NCCN1Cc1cn(-c2ccccc2)nc1-c1ccccc1 24212933 XVGAKKWGEXZAHE-HXUWFJFHSA-N 404.470 2.403 0 40 HEAB COc1cc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)ccc1I 27530683 PJUBLJFYWNFKJR-NXEZZACHSA-N 411.261 2.098 0 40 HEAB O=S(=O)(CCn1nnc2ccccc21)NCc1cccnc1OC1CCCC1 30433719 GJDPIESXBSZWGJ-UHFFFAOYSA-N 401.492 2.267 0 40 HEAB COc1cc(N2C[C@@H](C(=O)NOCc3ccccc3)CC2=O)cc(OC)c1OC 30856947 OACRASASAGKYMM-HNNXBMFYSA-N 400.431 2.313 0 40 HEAB COc1ccc(OC)c(NC(=O)CCn2cnc3cc(OC)c(OC)cc3c2=O)c1 32097377 IAHLPTRWLYRJDP-UHFFFAOYSA-N 413.430 2.460 0 40 HEAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NCc2ccccc2CN2CCOCC2)c1 32741145 PXFKDZADBNUSFC-UHFFFAOYSA-N 424.501 2.366 0 40 HEAB COC(=O)CCc1c(Cc2[nH]c(C=O)c(C)c2CCC(=O)OC)[nH]c(C=O)c1C 36435202 IRPJSTPXJQDLMZ-UHFFFAOYSA-N 402.447 2.387 0 40 HEAB O=C(CCn1cnc2ccccc2c1=O)N1CCC[C@H]1c1nnc2n1CCCCC2 40080310 LGPVMVLKFGQAHI-SFHVURJKSA-N 406.490 2.468 0 40 HEAB Cc1ccc2nc(COC(=O)C3=NN(Cc4ccc(F)cc4)C(=O)CC3)cc(=O)n2c1 48341546 VMPGBRCOMOMMHP-UHFFFAOYSA-N 422.416 2.364 0 40 HEAB COc1ccc(CN2CCC(CNC(=O)c3cccc(-n4cnnn4)c3)CC2)cc1 63264072 BLIGGSRLXYGRBI-UHFFFAOYSA-N 406.490 2.313 0 40 HEAB CCOC(=O)c1csc(NC(=O)[C@@H]2CC(=O)N(C)[C@H]2c2ccc(OC)cc2)n1 71279672 DSBMPASQYKNLOL-CJNGLKHVSA-N 403.460 2.487 0 40 HEAB C[C@@H]1CN=C(N2CCN(C(=O)CCC(=O)N3CCC(c4ccccc4)=N3)CC2)S1 72298011 FQIFQXYKMQCYMU-MRXNPFEDSA-N 413.547 2.039 0 40 HEAB CCn1nc(C)c(C(=O)N2CCC[C@@H]([C@H]3Nc4ccccc4S(=O)(=O)N3)C2)c1C 72342560 JMWCUOWIALNGEM-BEFAXECRSA-N 417.535 2.102 0 40 HEAB CCc1c(C)sc2ncn([C@@H]3CCCN(C(=O)CN4CCCC4=O)C3)c(=O)c12 72347756 MQLKTBWIUWDDRH-CQSZACIVSA-N 402.520 2.115 0 40 HEAB Cc1nc2ccc(F)cc2c(=O)n1CC(=O)Nc1cccc(C(=O)c2nccn2C)c1 95475427 OLRGZHJOVDOICL-UHFFFAOYSA-N 419.416 2.447 0 40 HEAB C[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F 96319388 NYUSJSUOPQOIOJ-IUCAKERBSA-N 409.348 2.477 0 40 HEAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1C[C@H]2CCC[C@H](C1)C2=O 102577478 OKVHVQFTUGNUFD-HUUCEWRRSA-N 406.504 2.041 0 40 HEAB C[C@@H]1[C@@H](NC(=O)CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)CCC[C@H]1C 104748125 JWFWVPODMHJUPB-GJYPPUQNSA-N 411.543 2.073 0 40 HEAB CC(C)CCNC(=O)[C@@H]1[C@@H]2C(=O)N3[C@@H]([C@H](C)C(=O)C[C@@H]3c3ccco3)[C@@]23C=C[C@H]1O3 108235075 ABSCUOCHZNHNMO-XYTWBERISA-N 412.486 2.243 0 40 HEAB COc1ccc(CNC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 113943219 WCYQSNNTRCWZHC-UHFFFAOYSA-N 420.487 2.287 0 40 HEAB CN(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(=O)(=O)c1ccccc1 116905890 GSXFIVHJKKSMHG-UHFFFAOYSA-N 401.488 2.182 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCCOc1ccccc1Cl)O2 224483808 IVXZTIHFSYOYSR-SFHVURJKSA-N 424.906 2.371 0 40 HEAB O=C(NCc1nnc2ccc(-c3cccs3)nn12)c1cnn(-c2ccccc2)n1 252484308 FUEFGQNSVDBDNF-UHFFFAOYSA-N 402.443 2.364 0 40 HEAB COc1cc2c(cc1CN1CCC[C@H](c3n[nH]cc3C(=O)N(C)C)C1)OCCO2 257215465 CQFNVJQLMQHWPW-AWEZNQCLSA-N 400.479 2.271 0 40 HEAB Cc1nnc(Nc2cccc([C@H]3CN(CC(=O)N4CCCCC4)CCO3)n2)s1 257280831 OMOWLWYSKRJRFE-MRXNPFEDSA-N 402.524 2.371 0 40 HEAB O=C(c1cc(=O)c2ccccc2o1)N1CCC(n2cnc3ncccc3c2=O)CC1 390831994 WNSPPWOBGTUVKA-UHFFFAOYSA-N 402.410 2.375 0 40 HEAB CCS(=O)(=O)N(CC(=O)Nc1ccc(OC)c(OC)c1)c1ccc2c(c1)OCO2 408706316 ZYCZGPSYBSWWGN-UHFFFAOYSA-N 422.459 2.227 0 40 HEAB CCOC(=O)N1CCC(N2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)CC1 585282647 MBIYJJADGHTSBC-ICSRJNTNSA-N 412.914 2.137 0 40 HEAB Cc1cc(OC[C@@]2(CC(N)=O)CN(C(=O)c3ccccn3)CCO2)ccc1Cl 585284320 HUAHJIHSKXXEBU-HXUWFJFHSA-N 403.866 2.209 0 40 HEAB CCCNC(=O)N1CCN2CC(=O)Nc3cc(-c4cccnc4)ccc3OC[C@@H]2C1 1772594742 VNMDSEQCMSGOCR-SFHVURJKSA-N 409.490 2.185 0 40 HEAB COc1cnc(O[C@H]2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)C2)nc1 2087151724 FXXCGWDGGSNMKI-NSHDSACASA-N 406.489 2.156 0 40 HEAB CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 2269607 SPJCQIMUXBEAQD-UHFFFAOYSA-N 423.492 2.237 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C 3359734 IPCPZJSRUJIGID-UHFFFAOYSA-N 405.476 2.107 0 40 HEAB COCCNS(=O)(=O)c1ccc(OCC(=O)N2CCCCCC2)c(Cl)c1 4998510 MOQRZWYYQSIDTJ-UHFFFAOYSA-N 404.916 2.046 0 40 HEAB CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(OC)c23)C1 5143107 LWSUMVPTRTXSMU-CYBMUJFWSA-N 417.462 2.177 0 40 HEAB Cc1cccc(-n2nnnc2SCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1 5350575 KBZUQFKNFLEREZ-UHFFFAOYSA-N 423.546 2.453 0 40 HEAB COc1cccc(CNC(=O)COC(=O)CNC(=O)c2ccc3ccccc3c2)c1 6103042 KNCVGZLGXFYHFI-UHFFFAOYSA-N 406.438 2.438 0 40 HEAB COC(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)c(OC)c1 7694258 XOYSSKDTHGWINT-UHFFFAOYSA-N 402.422 2.349 0 40 HEAB O=C(N[C@H]1CCN2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2C1)c1cnccn1 8295012 WDUXJESRKKOLJF-WFASDCNBSA-N 419.363 2.225 0 40 HEAB biogenic,in-vitro O=C(NC1=NCCS1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 8341345 JOLZTDAPWWCDNJ-UHFFFAOYSA-N 422.576 2.294 0 40 HEAB CC(C)NC(=O)c1ccc(Cn2c(SCC(N)=O)nc3ccccc3c2=O)cc1 8610116 YHQHQQUFPCTCFV-UHFFFAOYSA-N 410.499 2.160 0 40 HEAB COc1ccc(CCN(C)C(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)cc1OC 8939777 CSDZBEOCZOOVDE-IVZQSRNASA-N 417.506 2.205 0 40 HEAB COCCn1c(Cc2ccccc2)nnc1S[C@@H](C)c1nc(N)nc(N(C)C)n1 8980742 MGRPLSPLCSICOF-ZDUSSCGKSA-N 414.539 2.202 0 40 HEAB CS(=O)(=O)c1ccc(CC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1 10252680 WUPQVQMBCFQSTE-UHFFFAOYSA-N 424.525 2.285 0 40 HEAB COc1cccc(C(=O)N2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)c1OC 11612468 UQCCFGSXVMJVAS-UHFFFAOYSA-N 423.469 2.431 0 40 HEAB O=C(CCS(=O)(=O)c1ccccc1)OCc1nc2sc3c(c2c(=O)[nH]1)CCC3 12688650 CDHDGEDPYQBOQF-UHFFFAOYSA-N 418.496 2.381 0 40 HEAB Cn1cnc2c1c(=O)n(CCCOC(=O)c1cc3c(s1)CCCCC3)c(=O)n2C 13040203 OQGWSYAGYCYAKB-UHFFFAOYSA-N 416.503 2.011 0 40 HEAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)c3ccco3)cc2)C1 13041031 CLHYMHFEJNMWJX-HNNXBMFYSA-N 419.503 2.459 0 40 HEAB COc1ccc(C(=O)Nc2c(F)cccc2F)cc1S(=O)(=O)N1CCOCC1 14291873 QMBCXSRQJUDVOG-UHFFFAOYSA-N 412.414 2.247 0 40 HEAB Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc(C(C)(C)C)cs1 14681005 MYCFQZFZRUEVEK-UHFFFAOYSA-N 412.537 2.052 0 40 HEAB CC(C)[C@H](NC(=O)CN1CCC(C(=O)N(C)C)CC1)c1ccc2c(c1)OCCO2 16339735 IANQHHPBXGBVBO-NRFANRHFSA-N 403.523 2.071 0 40 HEAB COc1ccccc1N1C[C@H](NC(=O)[C@@H](Nc2nc(C)cc(C)n2)C(C)C)CC1=O 19118798 BXTKTNAUWOOCSS-UZLBHIALSA-N 411.506 2.460 0 40 HEAB COc1cccc(-c2cc(C(=O)N3CCc4nc(N)c(C(=O)N(C)C)cc4C3)no2)c1 19701032 IOIOJKRYJFDNEX-UHFFFAOYSA-N 421.457 2.228 0 40 HEAB CN1CCN(C(=O)CN2C(=O)S/C(=C\c3ccc(Br)cc3)C2=O)CC1 20163925 MQGGODAXHLZUQK-UVTDQMKNSA-N 424.320 2.259 0 40 HEAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccncc2)N1CCN1CCOCC1 20308128 YJAAHKFDCOFFTP-IBGZPJMESA-N 409.417 2.205 0 40 HEAB Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(-n3cncn3)cc2)n1 22892492 GBQMJEVUUMUMTQ-UHFFFAOYSA-N 402.418 2.444 0 40 HEAB O=C(C[C@H](NCCCN1CCOCC1)C(=O)O)Nc1c(Cl)cccc1Cl 22997030 PFXGCNUBNFABSB-AWEZNQCLSA-N 404.294 2.087 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)NOCc1ccccc1 23040128 DCGGXPWFBIDCKX-INIZCTEOSA-N 420.516 2.242 0 40 HEAB CSCC[C@H](C(=O)Nc1cccc(C(N)=O)c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 24343267 MFPYCIBNFXUJGS-OWCLPIDISA-N 403.504 2.021 0 40 HEAB O=C(c1cnn(-c2ccc(F)cc2)c1-n1cccc1)N1CCN(C(=O)C2CC2)CC1 25591056 VKUDZOMIIIVSEP-UHFFFAOYSA-N 407.449 2.497 0 40 HEAB Nc1c(C(=O)NCCCN2CCOCC2)c2ccccn2c1C(=O)c1ccc(F)cc1 28047793 DDGFVGLADKAJRK-UHFFFAOYSA-N 424.476 2.344 0 40 HEAB Cc1cc(C(=O)OCc2noc(-c3ccc(F)cc3)n2)cc(S(N)(=O)=O)c1C 30510048 WSRSVSZPOYAVQT-UHFFFAOYSA-N 405.407 2.497 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(Cc3nnc(-c4ccco4)o3)CC2)cc1C 30629241 HZFWCTFBFYDTLH-UHFFFAOYSA-N 402.476 2.453 0 40 HEAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCC[C@@H](C(N)=O)C4)c(=O)c23)s1 31753249 BXTJUXLQOXAWHU-GFCCVEGCSA-N 416.528 2.219 0 40 HEAB Cc1cccc(-c2nnc(SCC(=O)NCc3ccc(F)cc3)n2CC(N)=O)c1 32741939 DENRQXIAWHRREU-UHFFFAOYSA-N 413.478 2.286 0 40 HEAB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc(SC)ncc1Br 41097763 ZJIQJKAKUSNMOF-LBPRGKRZSA-N 410.293 2.475 0 40 HEAB COCCn1nc([C@H]2CCCN(C(=O)c3ccc(F)c(F)c3)C2)n(C2CC2)c1=O 77150445 DYKRFASBFGNMBS-AWEZNQCLSA-N 406.433 2.324 0 40 HEAB CCC(C)(C)N[C@H](C)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 96012289 XVSDUPXEHRZKPW-GFCCVEGCSA-N 407.989 2.401 0 40 HEAB CC(C)COC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102082626 QAZXCDJTFJOHJY-TWYNJABESA-N 422.481 2.491 0 40 HEAB Cc1ccc(NC(=O)N2CCN(c3cnnc(N4CCOCC4)c3)CC2)cc1F 224332034 WEPVHFOQRCRFQW-UHFFFAOYSA-N 400.458 2.115 0 40 HEAB Cc1cc(S(=O)(=O)NC[C@@H]2COc3ccccc3O2)ccc1N1CCCC1=O 225263224 NPLSZUVLZKFTJS-OAHLLOKOSA-N 402.472 2.240 0 40 HEAB CC[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1cccc(C)c1)S(C)(=O)=O 225274951 KVMWXNGWNPFNCA-MSOLQXFVSA-N 418.515 2.496 0 40 HEAB CC(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)s1 225854774 WCYBONHGDOMLGX-UHFFFAOYSA-N 423.520 2.360 0 40 HEAB CN(C)c1ncc2c(n1)[C@@]1(CCN(C(=O)c3ccc(Br)o3)C1)COC2 248100797 HLRCPEXSRAGOQK-QGZVFWFLSA-N 407.268 2.212 0 40 HEAB CN(CC1(O)CCN(c2nccn3cccc23)CC1)C(=O)CC(C)(C)CC(=O)O 257245949 IRVATTVUYJIYLY-UHFFFAOYSA-N 402.495 2.015 0 40 HEAB O=C(Cn1ccc(O)nc1=O)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 257257399 KPLFGHQXMLHRCH-HNNXBMFYSA-N 412.421 2.073 0 40 HEAB Cc1ccc(N2C[C@H]3c4nnc(C(=O)NCc5ccc(F)cc5)n4CC[C@H]3C2)nn1 306125128 CHVSOACWQXFDCC-DOTOQJQBSA-N 407.453 2.069 0 40 HEAB Cc1c(C(=O)NCc2cccc(NC(=O)N3CCCC3)c2)cnn1-c1ccc(O)nn1 509173834 ZAZREKJZULZWQX-UHFFFAOYSA-N 421.461 2.234 0 40 HEAB CCOC(=O)c1cnc(Nc2ccc(N3CCN(C(=O)C4CC4)CC3)nc2)nc1C 539769746 NYFCSHZUTQKZKO-UHFFFAOYSA-N 410.478 2.159 0 40 HEAB COC[C@](O)(CNS(=O)(=O)c1ccccc1Br)c1ccccc1 575608701 WIALOKSIFZGHPY-MRXNPFEDSA-N 400.294 2.262 0 40 HEAB COC[C@H]1CN(CC2CC2)C(=O)[C@H]2CCN(C(=O)Cc3ccc(F)cn3)CC[C@H]21 585108759 ZJIAXXMBAFGYSS-UXPWSPDFSA-N 403.498 2.133 0 40 HEAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCCn1ccnc1 604418646 SRZMTKWCNFXMTO-OAQYLSRUSA-N 415.453 2.204 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CCC(N(C)c3cc(C)ncn3)CC2)c1 1775975615 KSUIVUPHZWDHQE-UHFFFAOYSA-N 406.508 2.092 0 40 HEAB CS(=O)(=O)N1CCN(c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)CC1 1263949 FUNQYNARDRKCAE-UHFFFAOYSA-N 400.715 2.077 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2ccc(OC)c(OC)c2)c1C 3365432 MPJPMMVNSQBSLI-UHFFFAOYSA-N 418.446 2.299 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cccc(Cl)c2)cc1 3485130 UDIJXBZPNDMSAM-UHFFFAOYSA-N 410.879 2.499 0 40 HEAB COCCSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)s1 4731951 PLICNZMGGFUWBA-LLVKDONJSA-N 408.505 2.277 0 40 HEAB COc1cccc(CNC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)c1 4999855 PZNSRZBBDQRWTN-UHFFFAOYSA-N 419.437 2.130 0 40 HEAB CC(=O)c1ccccc1NC(=O)COC(=O)CSCC(=O)Nc1cc(C)on1 5037725 XMZIZSBNCVEZSY-UHFFFAOYSA-N 405.432 2.039 0 40 HEAB O=C(O)[C@H]1CCCC[C@H]1C(=O)N[C@H]1CCCC[C@H]1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 5897779 QMUQFKQGPNWQMN-XFZGEKFBSA-N 422.522 2.312 0 40 HEAB Cc1sc2ncnc(N3CCC(C(=O)N[C@]4(C)CCS(=O)(=O)C4)CC3)c2c1C 6654625 RYENQTYWFLZPOR-LJQANCHMSA-N 422.576 2.218 0 40 HEAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)C1CCCCC1 7340379 CHBHHTJSFKGNDP-UHFFFAOYSA-N 413.971 2.437 0 40 HEAB CC(=O)c1cc2c(cc1NC(=O)CN(C)S(=O)(=O)/C=C/c1ccccc1)OCO2 7986814 CSVOFHGEUOPCPR-CMDGGOBGSA-N 416.455 2.489 0 40 HEAB COC(=O)c1cnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)s1 8325233 BPWHKSWWYPFSGA-UHFFFAOYSA-N 409.489 2.357 0 40 HEAB CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@]12C(=O)Nc1ccc(F)cc12 9450619 KEWXVYRTNLKUQY-JOCHJYFZSA-N 422.368 2.296 0 40 HEAB Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2[nH]c(=O)n(-c3ccccc3)c(=O)c21 9659595 DMVVDJBOOOHSRU-UHFFFAOYSA-N 418.409 2.041 0 40 HEAB CC1(C)C(=O)N=C(S)N2C(=O)C[C@@H](C(=O)Nc3cc(Cl)ccc3Cl)N21 10153638 RYMZDGMYCCCLQC-JTQLQIEISA-N 401.275 2.354 0 40 HEAB COc1cc(OC)c(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1OC 12418190 FRQTVIVOLRGILA-UHFFFAOYSA-N 400.431 2.437 0 40 HEAB O=C(CN1CSCC1=O)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 12816017 XNHMYSWADVOZKA-UHFFFAOYSA-N 423.538 2.022 0 40 HEAB COCCCNC(=O)NC(=O)CSc1nnc(Nc2cccc(OC)c2)s1 13140746 WTZRYVDDWZRFQA-UHFFFAOYSA-N 411.509 2.245 0 40 HEAB Cc1cccc(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)c(C)c2)c1 13371820 ZQXOEEMOBIKDEZ-OALUTQOASA-N 411.520 2.172 0 40 HEAB CC1(C)C(=O)NC(=S)N2C(=O)C[C@@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)N21 13576318 CEITZYDWTLJEJQ-INIZCTEOSA-N 424.482 2.429 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2ccccc2F)CCN1S(=O)(=O)c1ccccc1F 14101794 LLIVPSTZFFRIHV-ZDUSSCGKSA-N 416.471 2.049 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)cc1 14182080 HTAJYMVGMMKLHB-UHFFFAOYSA-N 400.435 2.400 0 40 HEAB CNC(=O)[C@@H](c1ccc(OC)c(OC)c1)[C@@H](C(=O)NC)c1ccc(OC)c(OC)c1 18193516 PCSLNHGPTMXWLG-PMACEKPBSA-N 416.474 2.080 0 40 HEAB Cc1cc(-c2cnc(N3CCN(C)CC3)nc2-c2ccc(N3CCOCC3)nc2)on1 19123981 FMIHKLLDXCMABP-UHFFFAOYSA-N 421.505 2.090 0 40 HEAB COc1ccc2c(c1)OC1(CCN(C)CC1)CN(CC(=O)N[C@@H](C)C(C)C)C2=O 19445287 ANJCTBDOZUDTAC-INIZCTEOSA-N 403.523 2.155 0 40 HEAB Cc1cc(F)ccc1S(=O)(=O)N1CC[C@H](c2nc(-c3ccncc3)cc(=O)[nH]2)C1 19571502 DDIOEHUXOJKXTF-HNNXBMFYSA-N 414.462 2.458 0 40 HEAB COCCn1nnnc1[C@H](c1ccccc1)N1CCN(Cc2ccccc2OC)CC1 19594055 LZWPHUOMZHZKTD-QFIPXVFZSA-N 422.533 2.235 0 40 HEAB COC[C@@H](C)NC(=O)CN1CCC(c2ccc(-c3cccc(C(N)=O)c3)cn2)CC1 19688015 SBRLQNJDPBQKJM-MRXNPFEDSA-N 410.518 2.178 0 40 HEAB CC(C)(C)NC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O 22577730 FXSGEIAWMVUCQL-UHFFFAOYSA-N 413.518 2.251 0 40 HEAB CC(C)(C(=O)N1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)CC1)c1ccccc1 31244632 DOFXUGSQNKZKDW-SFHVURJKSA-N 423.513 2.277 0 40 HEAB Cc1ccc(C)c(NC(=O)Cn2cccc3c(=O)n(Cc4cccnc4)c(=O)nc2-3)c1 32615731 VFSUSJSNRXFCOM-UHFFFAOYSA-N 415.453 2.209 0 40 HEAB O=S(=O)(c1cccnc1)N1CCN(Cc2ccc(Br)cc2F)CC1 32923762 PSKUZICSDFMFST-UHFFFAOYSA-N 414.300 2.490 0 40 HEAB O=C(CN1CCN(C(=O)c2cccs2)CC1)Nc1ccc2c(c1)OCCCO2 35344101 YNFYBNZJITYXOZ-UHFFFAOYSA-N 401.488 2.306 0 40 HEAB COc1cc2[nH]c3c(=O)n(CC(=O)NCc4ccc(F)cc4)cnc3c2cc1OC 35423674 ZDJUBUUFOHFZSK-UHFFFAOYSA-N 410.405 2.351 0 40 HEAB O=S(=O)(C1=Cc2ccccc2CC1)N1CCN(c2nnnn2-c2ccccc2)CC1 40072328 RDNZOVCUDALIIL-UHFFFAOYSA-N 422.514 2.101 0 40 HEAB CC(C)Oc1cccc(CNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1 44882693 MGKQXRGMNPQAGY-IBGZPJMESA-N 404.488 2.317 0 40 HEAB CCc1ccc([C@@H](NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c(=O)c3c2)C(C)C)cc1 58647236 QQBKEJYZKDARKU-SFHVURJKSA-N 401.488 2.454 0 40 HEAB O=C1C[C@H](C(=O)N2C[C@H]3CC[C@]4(NC(=O)c5ccccc5N4)[C@H]3C2)C2(CCCC2)O1 72326899 FZARTZLUVYONQO-JPXDGAFASA-N 409.486 2.283 0 40 HEAB O=C(c1cc(-c2ccc(F)cc2)[nH]n1)N1CC(=O)N(CCc2ccccc2)C(=O)C1 72328192 REIIIDUFFAHCDR-UHFFFAOYSA-N 406.417 2.270 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)N2CCC(c3nnc(C(F)(F)F)o3)CC2)cc1 77198109 IZJARESOBBQHDW-UHFFFAOYSA-N 419.381 2.443 0 40 HEAB C[C@H](NC(=O)[C@@H](C)N1CCC(OCCN2CCOCC2)CC1)c1ccc(F)cc1 78972786 FNXBHKZKWSKYRN-ZWKOTPCHSA-N 407.530 2.205 0 40 HEAB NC(=O)NC1CCN(C(=O)[C@@H](c2ccc(Br)cc2)N2CCCC2)CC1 79097272 GQWHJLWZTRAKKK-MRXNPFEDSA-N 409.328 2.245 0 40 HEAB COc1c(Br)cc(/C=C2\NC(=S)NC2=O)c(O)c1Br 100285686 SXRFSHQJTLAUJM-UTCJRWHESA-N 408.071 2.271 0 40 HEAB COc1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2C)c(OC)c1 100859718 JRTNLCSURSNLHB-HNENSFHCSA-N 406.485 2.402 0 40 HEAB C[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@@H]3O[C@]312 120696400 FRYICJTUIXEEGK-OQVIIYQVSA-N 416.514 2.344 0 40 HEAB biogenic CCc1ccc(N(CCCC(=O)N2CCC(C(=O)OC)CC2)S(C)(=O)=O)cc1 222648058 LYTKNSUYADLLNP-UHFFFAOYSA-N 410.536 2.207 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)N[C@@H](C)c2ccccc2OC)Oc2ccccc21 222826934 MBCMGDPPPRQEGR-LIRRHRJNSA-N 404.488 2.490 0 40 HEAB COc1cc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(C(C)=O)cc1OC 223282598 SDGXLVVCZOXVKV-UHFFFAOYSA-N 406.416 2.152 0 40 HEAB COc1ccccc1C(=O)NCCCOC(=O)c1snnc1-c1coc(C)n1 223862340 CHPZZWXOYXOELT-UHFFFAOYSA-N 402.432 2.487 0 40 HEAB COc1ccc(S(=O)(=O)NCc2c(OC)cccc2OC)cc1N1CCCC1=O 223887668 PNHKJSGHYOBBHC-UHFFFAOYSA-N 420.487 2.318 0 40 HEAB CCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 225082739 KVRRETGTTDISCN-UHFFFAOYSA-N 415.471 2.281 0 40 HEAB COc1ccc(OC[C@@H](C)NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 225086704 XJQYWRWHECUUGL-CQSZACIVSA-N 418.471 2.094 0 40 HEAB O=C(CNC(=O)OCc1ccccc1)NCc1nnc2ccc(-c3cccs3)nn12 238955237 XVDUZSCPSWKUDF-UHFFFAOYSA-N 422.470 2.395 0 40 HEAB Cc1cnc(C(=O)N2CCC[C@@H]2CN2Cc3ccccc3OC[C@H]2CN(C)C)cn1 248150742 XISZDQYKCTYDHA-WOJBJXKFSA-N 409.534 2.214 0 40 HEAB CSc1cccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)c1 260905894 TUZLRHCOLDGHNF-HNNXBMFYSA-N 422.528 2.131 0 40 HEAB Cn1cc(CN2C[C@@H](c3cccnc3)[C@@]3(C2)OCCN(Cc2ccsc2)C3=O)cn1 306129746 ILNYPYIGQQHAJV-RBBKRZOGSA-N 423.542 2.274 0 40 HEAB COc1ncccc1CN1C[C@H]2Cn3c(nnc3C(=O)Nc3ccccc3)C[C@H]2C1 306134895 OAXNZVPTDXQVMK-IRXDYDNUSA-N 404.474 2.238 0 40 HEAB Cn1cc(CNC(=O)C[C@H]2NC(=O)N(CCc3cccc(F)c3)C2=O)c2ccccc21 334162654 WEKYJSTZBTTXGA-LJQANCHMSA-N 422.460 2.487 0 40 HEAB COc1ccc(N([C@H](C)C(=O)Nc2cccc(NC(C)=O)c2)S(C)(=O)=O)cc1 408604792 IGOQEJVFAMDINN-CYBMUJFWSA-N 405.476 2.447 0 40 HEAB CN1CC2(CN(C(=O)C34CC5CC(CC(C5)C3)C4)C2)OC[C@H]1C(=O)NC1CCCC1 575403988 KJOSFNHASJSBLN-JNCPLXCYSA-N 415.578 2.173 0 40 HEAB COC1(C)CN(C[C@@H]2CC3(CCN(S(=O)(=O)c4ccccc4C)CC3)CO2)C1 585104260 OVLQQGCZEGCPHZ-SFHVURJKSA-N 408.564 2.276 0 40 HEAB CCOc1ccc(C(=O)N2C[C@H]3CN(c4ccc5nnc(CC)n5n4)C[C@@H]3C2)cc1 1888921678 UFTQVZSXCZXSMO-IAGOWNOFSA-N 406.490 2.294 0 40 HEAB CCN1CCc2c(sc(NC(=S)NC(=O)c3cccc(F)c3)c2C(N)=O)C1 849988 ZXNCRZAOBDBJPE-UHFFFAOYSA-N 406.508 2.491 0 40 HEAB Cn1c(=O)c2c(ncn2CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)n(C)c1=O 851765 VPGKLXGAXKKSKZ-UHFFFAOYSA-N 416.652 2.033 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1C 3196031 RVHMFZUJKADQNB-UHFFFAOYSA-N 413.430 2.339 0 40 HEAB O=C(COc1ccccc1F)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 3209307 GSJWPTHDJLLGTO-UHFFFAOYSA-N 402.407 2.434 0 40 HEAB O=C(OCC(=O)N1CCCCCC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 3246691 IMMNNTVGDPQSDH-UHFFFAOYSA-N 408.520 2.421 0 40 HEAB COc1ccc(CCNC(=O)CSc2nc(=O)[nH]c3c2CCCC3)cc1OC 4317037 YKPGESWIHJIXEN-UHFFFAOYSA-N 403.504 2.117 0 40 HEAB CCCn1c(=O)c2c(nc3n(-c4cc(OC)ccc4OC)c(C)c(C)n23)n(C)c1=O 4912355 MOFLSOKUWDNOGZ-UHFFFAOYSA-N 411.462 2.183 0 40 HEAB COc1cc(-c2c3c(cc4c2OCO4)C[C@@H](O)[C@H](C(=O)O)C3)cc(OC)c1OC 5052070 GLTBATVMNDRSDE-ZIAGYGMSSA-N 402.399 2.268 0 40 HEAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 5511343 DTKRLCDBCRNZLA-UHFFFAOYSA-N 419.478 2.321 0 40 HEAB CCCNS(=O)(=O)c1cccc(C(=O)N2CCN(c3cccc(OC)c3)CC2)c1 5689340 FICVZRUHUOZAHA-UHFFFAOYSA-N 417.531 2.346 0 40 HEAB COc1ccc(Cn2nc(C)c(N3C(=O)[C@@H]4[C@H]5CC[C@H](O5)[C@@H]4C3=O)c2C)cc1OC 6921023 OKUKLCFWJLYXDE-AMBYYYRHSA-N 411.458 2.232 0 40 HEAB COC(=O)c1ccc(CNC(=O)c2cccc(S(=O)(=O)NCC(C)C)c2)cc1 8131097 ZKBSVZXSWUCGQV-UHFFFAOYSA-N 404.488 2.338 0 40 HEAB Cc1ccc(NC(=O)[C@H]2CC(=O)N=C(N3CCN(c4ccc(F)cc4)CC3)N2)cc1 8758248 GAZISBRNEXSTFT-LJQANCHMSA-N 409.465 2.139 0 40 HEAB O=C1C[C@@H](CNS(=O)(=O)c2ccc(F)cc2F)CN1c1ccc2c(c1)OCO2 9037490 SFMSFNHMZKWVNA-NSHDSACASA-N 410.398 2.025 0 40 HEAB C[C@H](NC(=O)CSc1nnnn1-c1ccc(O)cc1)c1ccc2c(c1)OCCO2 9495025 FQYFPINRJHUWFT-LBPRGKRZSA-N 413.459 2.109 0 40 HEAB COc1ccccc1-c1nc(SCc2ccccn2)c2c(=O)n(C)c(=O)n(C)c2n1 9517557 BYVVSCDFQNQEKT-UHFFFAOYSA-N 421.482 2.390 0 40 HEAB C[C@@H](NS(=O)(=O)c1ccccc1C(F)(F)F)c1ccc(S(N)(=O)=O)cc1 9740294 FDXSOLICPNOXGM-SNVBAGLBSA-N 408.423 2.392 0 40 HEAB O=C1CN(C(=O)Cn2nnc(-c3ccccc3Br)n2)c2ccccc2N1 9742004 NZGIWCXGEYJRMQ-UHFFFAOYSA-N 413.235 2.088 0 40 HEAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 11904491 SFHWODQWKJSQDI-UHFFFAOYSA-N 400.865 2.207 0 40 HEAB CSCC[C@H](NC(=O)CN1C(=O)NC2(CCCC2)C1=O)c1nc2ccccc2[nH]1 12541286 IKDXICIVMLSFQO-HNNXBMFYSA-N 415.519 2.338 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccc(Br)cc1 12753389 JDZIBILTXNREMG-UHFFFAOYSA-N 402.270 2.313 0 40 HEAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)O[C@H](C)C(=O)NCC(F)(F)F)CC1=O 12789085 CQVVGNDJMYNQPO-ZJUUUORDSA-N 422.787 2.312 0 40 HEAB CCCn1c(N)c(C(=O)CN(C)[C@H](C)c2nc3ccccc3s2)c(=O)n(C)c1=O 12974849 IMYBCGNGWDRWRH-GFCCVEGCSA-N 415.519 2.025 0 40 HEAB Cc1ccccc1Nc1nnc(S[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)s1 15809708 AOHVNMKBIIRKDL-NEPJUHHUSA-N 412.562 2.374 0 40 HEAB COc1ccc(-c2nnc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)o2)c(OC)c1 16048037 FMOHZYUKQOEUHA-UHFFFAOYSA-N 421.406 2.305 0 40 HEAB O=C(C1CC1)N1CCc2nc([C@H]3CCCCN3C(=O)c3cccs3)[nH]c(=O)c2C1 19342698 VEZUTPJZTSVMPN-MRXNPFEDSA-N 412.515 2.494 0 40 HEAB COc1ccc(-c2nccc3ccn(CC(=O)N4CCC[C@H](C(N)=O)C4)c23)cc1OC 19561473 NOTCKCURFJJNSH-KRWDZBQOSA-N 422.485 2.444 0 40 HEAB Nc1nnc(CC(=O)N2CCO[C@@H](c3ccc(Cc4ccccc4F)cn3)C2)s1 19692232 QZFSXURQYMSMQB-QGZVFWFLSA-N 413.478 2.388 0 40 HEAB COC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(C)c1 20009163 GZSRHDXBOSMQPC-APWZRJJASA-N 420.531 2.044 0 40 HEAB COC(=O)c1ccc(NC(=O)CSc2nnc3nc(O)c(C(C)(C)C)nn23)cc1 22721163 HPYWXUPMMSYFGI-UHFFFAOYSA-N 416.463 2.040 0 40 HEAB COc1ccc(OC)c(COC[C@H](O)CN2CCN(Cc3ccccc3)CC2)c1 22918069 CVFZWMCEVLGKNQ-OAQYLSRUSA-N 400.519 2.399 0 40 HEAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc12 24602114 ZVHIGSGTEQXGEI-HNNXBMFYSA-N 424.592 2.007 0 40 HEAB CC(C)n1c(SCC(=O)NCC(C)(C)N2CCOCC2)nc2ccccc2c1=O 27308751 HZTMNJYXUSZESS-UHFFFAOYSA-N 418.563 2.297 0 40 HEAB Cc1sc2c(c1C)c1nc(-c3cccnc3)nn1c(=O)n2CC(=O)N1CCCC1 32095956 ADWDTXAMYHCGFS-UHFFFAOYSA-N 408.487 2.407 0 40 HEAB COc1ccc([C@@H](NC(=O)[C@H]2CCCN(c3cnccn3)C2)c2nccn2C)cc1 32777819 JMCFZAFAILXYKC-FXAWDEMLSA-N 406.490 2.341 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3cc(C)on3)CC2=O)cc1 32781020 JNWBOCAWBJFZBA-CQSZACIVSA-N 420.491 2.005 0 40 HEAB CCOc1ccc([N+](=O)[O-])cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O 34718871 RWSSGUHBBIDJOY-ZROIWOOFSA-N 415.358 2.466 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)c1 34895977 ZAGBTBXLFBSLQW-UHFFFAOYSA-N 405.495 2.388 0 40 HEAB CCCNC(=O)CN1CCN(C(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)CC1 35307816 FKVDEBUKAWTCMQ-UHFFFAOYSA-N 412.538 2.174 0 40 HEAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)COc3ccccc3Cl)cc2)CC1 35546312 XMMUDKVQSVBDMB-UHFFFAOYSA-N 423.922 2.294 0 40 HEAB C[C@@H](C(=O)NC1CCCCCC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 37477363 DRIKXNBDRDMIIJ-INIZCTEOSA-N 411.543 2.360 0 40 HEAB CCOC(=O)c1cc2cc(NC(=O)Cn3cnc4c(cnn4C)c3=O)ccc2s1 40082390 ZZDCYYIVTGAAER-UHFFFAOYSA-N 411.443 2.160 0 40 HEAB Cc1nn2c(nnc3c(=O)n(CCCN4CCOCC4)ccc32)c1-c1ccccc1 40391094 JSYZVYOGHYFOBL-UHFFFAOYSA-N 404.474 2.137 0 40 HEAB COc1cc(C(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)cc(OC)c1Br 57812009 LCCXYBYRAHYYSA-LBPRGKRZSA-N 418.309 2.258 0 40 HEAB O=C([C@H]1CCCO1)N1CCN(CCC(=O)N2CCC[C@@H]2Cc2cccc(F)c2)CC1 89775048 OBEAFSWUUZUGKS-NHCUHLMSSA-N 417.525 2.073 0 40 HEAB CCOC(=O)c1cc(S(=O)(=O)N2CCC[C@@H]2c2nnc3n2CCCCC3)cn1C 95940408 IEQWWPJWIACYLU-OAHLLOKOSA-N 421.523 2.046 0 40 HEAB O=S(=O)(NC1CCN([C@@H]2CCC[C@H]2O)CC1)c1cccc(Br)c1 95972955 XCXUIZRCIGPAOO-HZPDHXFCSA-N 403.342 2.105 0 40 HEAB C[C@@H](NCC(C)(C)N1CCOCC1)[C@H]1CN(C(=O)OCc2ccccc2)CCO1 96013551 YBXGYLJQLDPEAN-UYAOXDASSA-N 405.539 2.113 0 40 HEAB CCc1ccc(S(=O)(=O)N2CCCn3nnc(CN4CCCCC4)c3C2)cc1 96259601 GZTORVYXLBYQBZ-UHFFFAOYSA-N 403.552 2.421 0 40 HEAB O=C(c1nnn2c1CO[C@H](c1ccc(Cl)cc1)C2)N1CCC2(CC1)OCCO2 97096461 CZVFZTLWOICXLC-INIZCTEOSA-N 404.854 2.182 0 40 HEAB CC[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)NCCc1ccccc1 139113171 BHGPABDNTNVCEV-IAGOWNOFSA-N 423.517 2.324 0 40 HEAB C[C@@H](NC(=O)[C@@H](C)N(c1ccccc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222670327 YWGIZROYVLHTAN-HUUCEWRRSA-N 404.488 2.490 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCOc2cc(C)cc(C)c2)cc1 224112283 VKRMOJSSQGIQES-UHFFFAOYSA-N 406.504 2.128 0 40 HEAB Cc1ccc(OCC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1C 224229504 ZARNYQLUGSISRM-UHFFFAOYSA-N 406.504 2.128 0 40 HEAB CCc1ccc(OCCNC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)cc1 224555237 GWYXHEFUIBXJLA-UHFFFAOYSA-N 416.499 2.369 0 40 HEAB COc1ccc([C@H](CC(=O)Nc2ccc(NC(C)=O)cc2)NS(C)(=O)=O)cc1 225956594 BVARHOVQTVFCLL-SFHVURJKSA-N 405.476 2.273 0 40 HEAB O=C(C[C@H]1CN(C(=O)Cc2cccnc2)CC[C@@H]1Oc1ccccc1)N1CCOCC1 257212451 CDLNZKBISVEGOO-UNMCSNQZSA-N 423.513 2.169 0 40 HEAB COc1cccc(CN2C[C@@]3(F)CN(C(=O)c4ccc(C)nc4O)C[C@@]3(F)C2=O)c1 306126114 DNHYSNMZRRVEGT-NHCUHLMSSA-N 417.412 2.019 0 40 HEAB CCS(=O)(=O)N(CC(=O)N[C@@H](C)c1ccccc1)c1ccc2c(c1)OCCO2 408705377 DGDBTXYPPYWSPH-HNNXBMFYSA-N 404.488 2.491 0 40 HEAB O=C(CCc1ccccc1)N1CC[C@H](O)[C@@](O)(CNCc2cc(F)cc(F)c2)C1 585284294 JMFVJDNAKPROSI-RBBKRZOGSA-N 404.457 2.012 0 40 HEAB C=CC(=O)N1CCC(C(=O)N2CCC[C@H](C(=O)NCCC)C2)(c2ccccc2)CC1 1631687373 IHEBBUIHUNWFCR-IBGZPJMESA-N 411.546 2.498 0 40 HEAB Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2ccccc2C(=O)O)cc1 1423269 MQDIUYQLALOXSL-MRXNPFEDSA-N 402.428 2.012 0 40 HEAB CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 2268651 RCKXYWLAHTUGMB-UHFFFAOYSA-N 412.465 2.435 0 40 HEAB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(CCCCN1CCN(c3cc[n+]([O-])cc3)CC1)C2=O 2554330 NGGHDEXGMMOXQL-XXBNENTESA-N 414.550 2.034 0 40 HEAB O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)N[C@@H]1CCS(=O)(=O)C1 2649051 WHCADLPTGISCPH-ZMTLZGASSA-N 411.526 2.197 0 40 HEAB COc1ccc(CC(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 3276223 ATKLPXHIHOXGNW-UHFFFAOYSA-N 409.442 2.217 0 40 HEAB C[C@H](C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1)N1C(=O)c2ccccc2C1=O 3279939 AWBFIORWDNVXLX-LLVKDONJSA-N 418.352 2.454 0 40 HEAB Cc1cccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1 4092675 GQMSBWCCGBBRIS-UHFFFAOYSA-N 403.504 2.094 0 40 HEAB aggregator COc1ccccc1CNc1nc(NCc2ccccc2OC)n(S(C)(=O)=O)n1 4703226 RUDXNPGGXFNTOV-UHFFFAOYSA-N 417.491 2.327 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1ccc(NC(C)=O)cc1 4815382 XTMYLJRBLWNRIJ-CYBMUJFWSA-N 405.476 2.268 0 40 HEAB Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1S(=O)(=O)N1CCOCC1 4895478 QDMZFZTZPYHXFG-UHFFFAOYSA-N 403.504 2.334 0 40 HEAB CC(C)[C@H](NC(=O)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCC1 5324111 OZPYWKXYPQNFDK-XGHQBKJUSA-N 401.532 2.456 0 40 HEAB O=C(NC12CC3CC(CC(C3)C1)C2)c1cccc(S(=O)(=O)N2CCOCC2)c1 5714239 UBXHPACTFCRXMP-UHFFFAOYSA-N 404.532 2.406 0 40 HEAB CCc1ccccc1N1C(=O)NC(=O)/C(=C\c2cn(CC(N)=O)c3ccccc23)C1=O 6351175 NQUUZNXUFVRSFC-GZTJUZNOSA-N 416.437 2.355 0 40 HEAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)C(=O)OC)ccc2C)cc1 7985175 VSOUCSWTJIYZIP-CQSZACIVSA-N 420.487 2.486 0 40 HEAB Cc1cccc(N2N=C(C(=O)O[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CCC2=O)c1 8748741 CTQDHFWMLVCYCN-CQSZACIVSA-N 422.441 2.147 0 40 HEAB COCCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 9974397 MMRVJQPUFDQXKF-CYBMUJFWSA-N 419.341 2.003 0 40 HEAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc3c(c2)OCO3)cc1C 10301458 WDADIZIYUSVCQI-UHFFFAOYSA-N 420.487 2.059 0 40 HEAB Cc1cccc(C)c1NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 12914548 JKYWWHQEPVQRFG-UHFFFAOYSA-N 401.532 2.390 0 40 HEAB O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)c1ccc(F)cc1F 12996417 DXPQPZZDOBCTPL-UHFFFAOYSA-N 410.442 2.057 0 40 HEAB C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)NCCn1nc(-c2ccccc2)ccc1=O 13604739 UIEDITCZMIZZRQ-OAHLLOKOSA-N 407.426 2.223 0 40 HEAB CC1(C)CC(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(c5ccccc5)C(=O)[C@H]24)O3)CC(C)(C)N1 13626604 RYLNOWROVHKMPB-FLFXDLLNSA-N 409.530 2.398 0 40 HEAB CCOc1cccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 13648205 ZUZZQKSCQDHABM-UHFFFAOYSA-N 406.460 2.261 0 40 HEAB COc1ccccc1N1CCn2c1nc1c2c(=O)n(Cc2ccc(C)cc2)c(=O)n1C 13814828 GJRKHIFBBTZQNO-UHFFFAOYSA-N 417.469 2.414 0 40 HEAB CCCCn1c(CN2CCC(C(=O)OCC)CC2)nc2cc(S(N)(=O)=O)ccc21 15487440 DNCZEKJVXIYLDI-UHFFFAOYSA-N 422.551 2.259 0 40 HEAB CC(=O)N1CCc2c(nc([C@@H]3CCN(C(=O)c4c(C)oc5c4CCCC5)C3)[nH]c2=O)C1 19581191 HRWQZKCWOVGWPP-OAHLLOKOSA-N 424.501 2.084 0 40 HEAB C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21 22384274 KERXZWHVXXVPGZ-BDJLRTHQSA-N 405.451 2.119 0 40 HEAB CCOC(=O)N1CCN([C@@H](c2cccc(F)c2)c2sc3ncnn3c2O)CC1 22609578 AKLDJKUKBPBBEH-AWEZNQCLSA-N 405.455 2.499 0 40 HEAB CN1CCN([C@@H](CNC(=O)C(=O)NCc2ccccc2Cl)c2ccsc2)CC1 22766367 MBUKTGCRSUEHSS-SFHVURJKSA-N 420.966 2.123 0 40 HEAB CCc1ccc([C@@H](C)NC(=O)CN2CCN(CC(=O)N3CCCCC3)CC2)cc1 22930371 UEJBBFNCYLIUFH-LJQANCHMSA-N 400.567 2.056 0 40 HEAB COc1ccc(S(=O)(=O)NCCNC(=O)C(C)(C)Oc2ccc(F)cc2)cc1 26675418 XIGCAJMHERJHMI-UHFFFAOYSA-N 410.467 2.086 0 40 HEAB CCOc1ccccc1CNC(=O)[C@@H]1CN(S(=O)(=O)CC)c2ccccc2O1 30857317 UXEUOVDKMMLZAC-IBGZPJMESA-N 404.488 2.319 0 40 HEAB CC(C)(C)c1noc(CCC(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)n1 31220709 VYRDDAIBUGYZKX-UHFFFAOYSA-N 414.506 2.415 0 40 HEAB CCn1c(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)nc2ccccc21 32826788 MMVHIWXUPBCVRL-UHFFFAOYSA-N 413.503 2.491 0 40 HEAB C[C@@H](CCc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 36185086 XADHBXDKNBFBCR-SFHVURJKSA-N 415.559 2.374 0 40 HEAB Cn1ccnc1C(=O)c1ccc(NC(=O)NCc2ccnc(N3CCOCC3)c2)cc1 48290377 ZSLNSYQMEPYFCV-UHFFFAOYSA-N 420.473 2.204 0 40 HEAB CN(C(=O)CCc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 48333148 APHAEBGMQNPHTR-UHFFFAOYSA-N 412.877 2.416 0 40 HEAB CCOC(=O)N1CCN(C(=O)Nc2ccccc2S(=O)(=O)N2CCCCC2)CC1 69350145 QCZSTEROKMITDJ-UHFFFAOYSA-N 424.523 2.167 0 40 HEAB O=C(CN1C(=O)N2CCN=C2c2cnn(-c3ccc(F)cc3)c21)N1CCCCCC1 72347774 COKCZOAAEQLSPG-UHFFFAOYSA-N 410.453 2.416 0 40 HEAB O=C(CCn1ccc2c(Cl)cccc21)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 72405447 FPYVZUDHUXZLEW-HNNXBMFYSA-N 409.939 2.016 0 40 HEAB C[C@H]1CN(c2nc3ccccc3nc2NCCNC(=O)c2cccnc2)C[C@H](C)O1 89936793 XGADBWLBKCQGKT-HOTGVXAUSA-N 406.490 2.480 0 40 HEAB COC(=O)[C@H](c1cccc(Br)c1)N(C)CC(=O)N1C[C@H](C)O[C@@H](C)C1 95452461 INCLDNYGCRCVMH-DCGLDWPTSA-N 413.312 2.231 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@@H](O)c2ccco2)c1 97260646 KBDUNVCQKUQZTB-OAHLLOKOSA-N 400.884 2.427 0 40 HEAB C[C@@H](CC(=O)N1CCC[C@@H](c2cc3nc4c(c(O)n3n2)CCCC4)C1)n1cncn1 100138600 CTDSHPSSVXPVCR-LSDHHAIUSA-N 409.494 2.263 0 40 HEAB CCOc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(C)cc4)[C@H]3C2=O)cc1 101166304 PZXVJEZOCFYRKE-RBUKOAKNSA-N 407.430 2.326 0 40 HEAB CC(C)c1cc(C(=O)N2CCC[C@@H]([C@H]3Nc4ccccc4S(=O)(=O)N3)C2)[nH]n1 105777023 FTDAVGJVQCMGLQ-ACJLOTCBSA-N 403.508 2.115 0 40 HEAB COc1ccc(S(=O)(=O)NC2CCN(C)CC2)cc1C(=O)N1CCCCCC1 113939950 INGRQLWJZBQUHB-UHFFFAOYSA-N 409.552 2.084 0 40 HEAB Cc1ccc(OC[C@H](C)NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1 219670468 JKBISRJZRJNBHR-HNNXBMFYSA-N 402.472 2.113 0 40 HEAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1S(N)(=O)=O 223038743 JRVRLQVHJDXACY-UHFFFAOYSA-N 423.922 2.267 0 40 HEAB Cc1cc(C)cc(OCCNC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)c1 224082784 ZLCYGUWUPPDXLH-UHFFFAOYSA-N 405.520 2.355 0 40 HEAB COc1cccc(CCCNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 225562041 GYPLVMNNCZLUGC-UHFFFAOYSA-N 418.515 2.079 0 40 HEAB COC(=O)N1Cc2nnc(-c3cccnc3)n2C2(CCN(C(=O)c3ccoc3)CC2)C1 306130797 JPSDCAPPNDNXOB-UHFFFAOYSA-N 422.445 2.147 0 40 HEAB CC(C)CCNC(=O)c1nnc2n1CC1(CC2)CCN(C(=O)Cc2ccco2)CC1 306140403 USMOAFFHNQGHHK-UHFFFAOYSA-N 413.522 2.445 0 40 HEAB COCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cc(C)ccc1OC 408592070 NPJUEFMWBMMCIQ-UHFFFAOYSA-N 410.467 2.101 0 40 HEAB COc1ccc(OC)c(N(CC(=O)Nc2cccc(C(C)=O)c2)S(C)(=O)=O)c1 409028108 KELVWUDBJCWGQI-UHFFFAOYSA-N 406.460 2.311 0 40 HEAB Cc1ccc(N2C[C@@H](C(=O)N[C@@H]3CCc4nc(N(C)C)ncc4C3)CC2=O)cc1C 618256250 FNQPWAMQVFKAAO-ZWKOTPCHSA-N 407.518 2.186 0 40 HEAB O[C@H]1[C@H](NCc2ccncc2Cl)[C@H]2CO[C@H](O2)[C@@H]1n1cc(-c2ccccc2)cn1 952844610 AWTHFOCEQXDJCL-SSSFQFABSA-N 412.877 2.414 0 40 HEAB biogenic,in-vitro CC[C@@](C)(C(=O)NC1CCCC1)N(C(=O)C[C@@H]1NC(=O)NC1=O)c1ccc(C)cc1 2494341 IIGCUMQYEWJQSS-JTSKRJEESA-N 414.506 2.154 0 40 HEAB Cc1cc(C(=O)NCCCNC2=NS(=O)(=O)c3ccccc32)c2ccccc2n1 2497058 LTEJABXZWBZNSC-UHFFFAOYSA-N 408.483 2.402 0 40 HEAB COc1cc(C(=O)OCC(=O)NC2CC2)ccc1OCC(=O)Nc1ccc(F)cc1 3365066 PONIZOREDWJQCK-UHFFFAOYSA-N 416.405 2.287 0 40 HEAB Cc1cccc(C)c1NC(=O)C[S@@](=O)CC(=O)NC[C@H]1OCCc2ccccc21 4906624 WXARLYQKBMWWBK-SONOPUAISA-N 414.527 2.421 0 40 HEAB CCCN1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccccc3)c2C(N)=O)C1 5189896 DZWGVZQWXQJVTC-UHFFFAOYSA-N 421.544 2.028 0 40 HEAB COc1ccc(CN(C)C(=O)CCN2C(=O)c3ccccc3C2=O)c(OC)c1OC 6647288 QNOZBMPLTIIKDC-UHFFFAOYSA-N 412.442 2.357 0 40 HEAB COc1cc(NC(=O)c2nnn(CC(=O)Nc3ccc(C)cc3)c2N)cc(OC)c1 6999006 UTXMVHJOBDDNMZ-UHFFFAOYSA-N 410.434 2.077 0 40 HEAB O=C(OCC(=O)N1CCOCC1)c1cc(-c2ccccc2)c(N2CCOCC2)s1 7015983 FHDICEBVEQSSDD-UHFFFAOYSA-N 416.499 2.267 0 40 HEAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCC(=O)Nc2cc(C)on2)CC1=O 7537057 AGYRNUINSYKZHO-NSHDSACASA-N 407.810 2.180 0 40 HEAB CC(C)Cn1c(CCC(N)=O)nnc1S[C@@H](C)c1nc2ccccc2c(=O)[nH]1 7674206 AFNJCGAUCKOJLL-LBPRGKRZSA-N 400.508 2.442 0 40 HEAB CN1CCN(c2ccccc2NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 7725895 MXUZQIALJMPCPT-UHFFFAOYSA-N 414.531 2.366 0 40 HEAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 7777202 QZNMTBQWJOXUPW-LJQANCHMSA-N 411.477 2.339 0 40 HEAB COc1cc2nc(CSc3nnnn3-c3cccc(F)c3)[nH]c(=O)c2cc1OC 9126559 UUHLWVLFEUEXHW-UHFFFAOYSA-N 414.422 2.347 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nc3c(s2)CCCC3)cc1 9441165 DKLRUXOUBJSIHW-UHFFFAOYSA-N 422.532 2.240 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@@H](c2cccc(F)c2)n2nnnc2N1 10231881 GPXKVHNGGFNUJJ-QGZVFWFLSA-N 409.377 2.146 0 40 HEAB COc1ccc2c(c1)CCCN2C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O 10841045 NVMSJFRLWDITCZ-QHCPKHFHSA-N 421.453 2.204 0 40 HEAB CCNC(=O)NC(=O)CSc1nnc(N2CCC(C)CC2)n1Cc1ccco1 11374415 XGWMBCGMWQLNRP-UHFFFAOYSA-N 406.512 2.094 0 40 HEAB NC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)CC1 12526027 RHGZBPPJCAFFFL-NTCAYCPXSA-N 413.499 2.437 0 40 HEAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCO2 12531200 WHYGTRMOVODFQN-UHFFFAOYSA-N 424.862 2.342 0 40 HEAB COc1ccccc1[C@H]1CC(=O)c2cnc3[nH]n(-c4nc(C)cc(O)n4)c(=O)c3c2C1 13639696 UGKBPEQVNWDNGO-GFCCVEGCSA-N 417.425 2.439 0 40 HEAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)NC[C@H](c2ccccc2)N(C)C)C1=O 14185415 XTZDNEGISLITPW-XXBNENTESA-N 408.502 2.263 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2cc(OC)ccc2OC)cc1 14313220 WPBMVLQRDSDRJG-CQSZACIVSA-N 422.503 2.210 0 40 HEAB CCc1ccccc1NC(=O)[C@@H]1CC(=O)N=C(N2CCN(Cc3ccccc3)CC2)N1 14606975 UJDSASIFJBOSNP-NRFANRHFSA-N 419.529 2.250 0 40 HEAB Cc1cccc(C)c1NC(=O)CN(C)CC(=O)NC(=O)NCCc1cccs1 17285940 GQUDYYMEDIDTEJ-UHFFFAOYSA-N 402.520 2.304 0 40 HEAB O=C([C@@H]1CC(=O)N(c2ccccc2F)C1)N1CCC[C@H](c2n[nH]c3nccnc23)C1 19349853 AFEBRIRWXVXSBT-UONOGXRCSA-N 408.437 2.251 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc4c(c3)OCC(=O)N4)CC2=O)c(OC)c1 19655155 OJPQBJPNTOSYRJ-LBPRGKRZSA-N 411.414 2.026 0 40 HEAB CC(C)CN1CCC2(CC1)NC(=O)N(C1CCN(C(=O)c3ccccc3)CC1)C2=O 19701347 KHTLGWRXUYKEGP-UHFFFAOYSA-N 412.534 2.334 0 40 HEAB Cn1cc(S(=O)(=O)N2CC[C@H]3[C@H]2CCCCC(=O)N3Cc2ccccc2F)cn1 19713163 LXNAABZLBAFNFD-RBUKOAKNSA-N 420.510 2.294 0 40 HEAB CCC1(CC)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4n3C)C2)C1=O 19715280 BIBFHAYRTGCNRG-OAHLLOKOSA-N 411.506 2.390 0 40 HEAB COc1cccc(N2C[C@H](C(=O)NCCNC(=O)c3ccc4cc[nH]c4c3)CC2=O)c1 20744851 PWSILWCDUOOEHA-QGZVFWFLSA-N 420.469 2.076 0 40 HEAB Cc1cc(C)c(N(CC(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)c(C)c1 22392398 LCNPDWZPQMRJSC-UHFFFAOYSA-N 404.488 2.423 0 40 HEAB COc1cc([C@H](c2sc3ncnn3c2O)N2CCC(O)CC2)cc(OC)c1OC 22609948 KRRKWTRJENUPBS-OAHLLOKOSA-N 420.491 2.068 0 40 HEAB C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCN(Cc2ccc3c(c2)CCO3)CC1 22925412 UEVKTKPWWHWAQM-KRWDZBQOSA-N 420.513 2.113 0 40 HEAB O=C(NC1CCN(C[C@@H](O)COCc2ccc3c(c2)OCO3)CC1)c1ccccc1 25304994 YLNGEKALWJWYIM-HXUWFJFHSA-N 412.486 2.187 0 40 HEAB Nn1c(SCC(=O)Nc2ccccc2Cl)nnc(Cc2ccccc2)c1=O 27546327 XDUNHPAXQPUKTA-UHFFFAOYSA-N 401.879 2.327 0 40 HEAB COc1ccc([C@H](CNC(=O)c2cc3c(C)nn(C)c3nc2C)N2CCOCC2)cc1 29758590 LQXJAWGDQVKNNX-NRFANRHFSA-N 423.517 2.397 0 40 HEAB COc1ccccc1OCCNC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 31357815 OKYBRWYZQOLCBP-UHFFFAOYSA-N 412.895 2.310 0 40 HEAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2cc(F)cc(F)c2)C1=O 32857891 JNZNXWSSOMXQMV-FQEVSTJZSA-N 417.368 2.142 0 40 HEAB NS(=O)(=O)c1ccc(CNC(=O)CCc2ncc(-c3ccccc3F)o2)s1 32882197 XHQKMXOJIQBTHX-UHFFFAOYSA-N 409.464 2.439 0 40 HEAB CC(C)c1c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cnn1-c1ccccn1 32912171 MHELXIACADRDOA-UHFFFAOYSA-N 413.503 2.011 0 40 HEAB CCOC(=O)C[C@H](c1cn[nH]c1-c1ccc(F)cc1)c1oc(CO)cc(=O)c1O 71288954 ZZXYFMVRUTUXIX-CQSZACIVSA-N 402.378 2.452 0 40 HEAB C[C@@H](NC(=O)N1CCN(c2ccccn2)CC1)C(=O)Nc1cc(F)c(F)c(F)c1 71333562 ZGBCDUJBBUIPFI-GFCCVEGCSA-N 407.396 2.358 0 40 HEAB CC(C)CN(CC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O)c1cccc(O)c1 72308469 ZSHLPTZLEXBBMC-UHFFFAOYSA-N 402.495 2.387 0 40 HEAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CNC[C@@H](Cc1ccccc1)N(C)C 89512559 SHMHSAIGIFTFGN-WOJBJXKFSA-N 404.580 2.122 0 40 HEAB Cc1c([C@H]2CC(c3cccc(O)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cnn1C 95101209 MEUOCIHBPRPZCV-HXUWFJFHSA-N 411.487 2.437 0 40 HEAB Cn1cc(-c2cnc(Nc3ccccc3)nc2)cc1C(=O)NCCN1CCOCC1 96147594 BVNURJPYFDDQHN-UHFFFAOYSA-N 406.490 2.288 0 40 HEAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N3CCCC[C@H]3CN(C)C)c2)C[C@@H](C)O1 106154021 RXDCWVDKTHFECC-LMMKCTJWSA-N 423.579 2.041 0 40 HEAB COc1ccc(CCNC(=O)c2ccc(N(C)S(C)(=O)=O)c(C)c2)cc1OC 222471321 VWVBYJIMCWTMCC-UHFFFAOYSA-N 406.504 2.381 0 40 HEAB CCOC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)c1C 224385098 IXBZQQRRDWAWFE-UHFFFAOYSA-N 420.487 2.440 0 40 HEAB COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccccc2OC)S(C)(=O)=O)c1 260772588 ZKISLRHHBYRUAJ-CQSZACIVSA-N 422.503 2.356 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)N[C@@H](C)c2ccccc2OC)Oc2ccccc21 260811012 MBCMGDPPPRQEGR-IFXJQAMLSA-N 404.488 2.490 0 40 HEAB CCN(c1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1)S(=O)(=O)CC 260899423 LBWOSTTXNVTWSY-KRWDZBQOSA-N 404.488 2.432 0 40 HEAB Cc1cc(CN2CCC[C@]3(CN(Cc4ccnn4C)CC(F)(F)C3)C2=O)n(C)n1 306131824 KQJLLMXEZNBUQM-IBGZPJMESA-N 406.481 2.112 0 40 HEAB COC(=O)N1Cc2nnc(-c3cccnc3)n2C2(CCN(Cc3ccncc3)CC2)C1 306136100 PIYYNGILLZVIAN-UHFFFAOYSA-N 419.489 2.308 0 40 HEAB COCCn1ccc(C(=O)N2CC3(C[C@H](OCc4cccc(C)n4)CS3)C2)n1 575405146 WEQZIECTCJLJDG-KRWDZBQOSA-N 402.520 2.150 0 40 HEAB Cc1ccc(CNCCN(Cc2cccc(C)c2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 575421482 QRJVBUXDSINKRT-YADHBBJMSA-N 402.560 2.053 0 40 HEAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)N2[C@H]3CC[C@H]2CC(n2cccn2)C3)cc1 1565523601 URSZDEBHBSNDIW-HOTGVXAUSA-N 414.487 2.093 0 40 HEAB Cc1cc(Nc2cnccn2)nc([C@H]2CCCCN2CC(=O)Nc2ccn(C)n2)n1 1615131748 YVRAJQLEVIUIOY-OAHLLOKOSA-N 407.482 2.218 0 40 HEAB CN(C[C@]1(O)CCN(c2ncccn2)C1)C(=O)CCc1nc2ccc(Cl)cc2[nH]1 2037883977 LGQKBAYHTFEIBL-HXUWFJFHSA-N 414.897 2.039 0 40 HEAB CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NCCO)c(=O)cc21 2944437 KLSCAHCFZYGZPQ-INIZCTEOSA-N 400.475 2.351 0 40 HEAB biogenic COc1ccc(CCNC(=O)CSc2nnc(-c3ccccc3OC)n2N)cc1 3368360 IEYAFJKLMXDNFJ-UHFFFAOYSA-N 413.503 2.127 0 40 HEAB CC(C)Oc1cc(NC(=O)CS(=O)(=O)CC(=O)N(C)C)c(Cl)cc1Cl 4013193 KXCXQFRTSHKBMN-UHFFFAOYSA-N 411.307 2.222 0 40 HEAB CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3cccc(F)c3)C2)cc1 4036180 AQWOKQQZAQGBKX-KRWDZBQOSA-N 411.480 2.308 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21)Nc1ccccc1F 4483245 DKVRTVNPDGWUTK-CVEARBPZSA-N 401.785 2.411 0 40 HEAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)c1ccccc1 4555504 FVABHHPUNZRNFN-AWEZNQCLSA-N 400.818 2.259 0 40 HEAB CCOc1ccc(C(=O)COC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)cc1 5040748 MCJWIVBYYRBWBD-SZNDQCEHSA-N 402.447 2.312 0 40 HEAB Cc1cccc(CN2N=C(c3ccccc3)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)c1 5148083 ANPSGEGISCILTO-UHFFFAOYSA-N 414.469 2.167 0 40 HEAB C[C@]1(C2CC2)NC(=O)N(CC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)C1=O 6649128 WUBUSVFBKMXCER-LJQANCHMSA-N 414.443 2.198 0 40 HEAB O=C(/C=C/c1ccc(-n2ccnc2)cc1)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 6657944 QXEQHJWKFGPUGT-XKVCFHCCSA-N 415.515 2.080 0 40 HEAB C[C@H]1Cc2ccccc2N1CC(=O)NCCNC(=O)CN1c2ccccc2C[C@H]1C 6822693 GOHRRGGINLBTCL-HDICACEKSA-N 406.530 2.121 0 40 HEAB C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1 6955825 KFMNKADLXIHEMN-HNNXBMFYSA-N 407.923 2.356 0 40 HEAB O=C(CN1CCCc2ccccc21)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 7975165 LKXFGMJQGVWKPW-UHFFFAOYSA-N 415.515 2.099 0 40 HEAB COc1ccc(NC(=O)C[C@H](NC(C)=O)c2ccccc2)cc1S(=O)(=O)N(C)C 7978469 XRVXSGHWIBUIEF-KRWDZBQOSA-N 419.503 2.152 0 40 HEAB COc1ccc(NC(=O)Cn2cnc3sc(C(N)=O)c(C)c3c2=O)cc1Cl 7994953 USIANXVBXRDPDN-UHFFFAOYSA-N 406.851 2.166 0 40 HEAB CCC1(CC)NC(=O)N(CC(=O)N(C)Cc2ccc(OC(F)F)c(OC)c2)C1=O 8503609 ZYCHSAZNONLLCC-UHFFFAOYSA-N 413.421 2.366 0 40 HEAB O=C(NCCn1ncc2c(=O)n(Cc3cccc(C(F)(F)F)c3)cnc21)C1CC1 9016383 YNAXBGVPENJTOR-UHFFFAOYSA-N 405.380 2.186 0 40 HEAB O=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1cccs1 9362708 ZAHHMDVRPQYSKW-UHFFFAOYSA-N 422.528 2.008 0 40 HEAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NC[C@@H]2CCCO2)cc1 9576471 VNPTWCQQYAZRAP-PZJWPPBQSA-N 414.527 2.406 0 40 HEAB O=C(NCCN1CCCCC1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 9577143 DHXRIQYETKUKIY-UHFFFAOYSA-N 422.529 2.200 0 40 HEAB Cc1nccn1C[C@H](C)C(=O)N1CCC2(CC1)C[C@]1(CO2)NC(=O)c2ccccc2N1 12085511 NUVXVZKHZHQWAS-QMHKHESXSA-N 423.517 2.161 0 40 HEAB Cc1ccccc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12870291 VTCRKVVKKBTCGA-SFHVURJKSA-N 401.532 2.470 0 40 HEAB CC(C)C(=O)N1CCN(CC(=O)Nc2ccccc2I)CC1 13007223 GUIYZGPDGNSIHT-UHFFFAOYSA-N 415.275 2.030 0 40 HEAB Cc1cc(C)c(O)c(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)[nH]n2)c1 13121828 YBTKJKZNBRAZJQ-UHFFFAOYSA-N 414.487 2.019 0 40 HEAB C[C@@H](OC(=O)CCNS(=O)(=O)c1ccccc1F)C(=O)N1[C@H](C)CCC[C@H]1C 14185471 OANDLCWUFZXDSF-RBSFLKMASA-N 414.499 2.215 0 40 HEAB COc1ccc(S(N)(=O)=O)cc1C(=O)OCc1nc2ccccc2n1C(F)F 14901924 DPASMKNEMULEQM-UHFFFAOYSA-N 411.386 2.444 0 40 HEAB CC[C@]1(C)NC(=O)N(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)C1=O 15450189 ZYAKMKMLMQOWMV-FQEVSTJZSA-N 415.519 2.227 0 40 HEAB CCCCN1C(=O)C[C@@H](C(=O)N2CCN(C(C)=O)CC2)[C@H]1c1ccc(OC)cc1 16695424 LFOVMZYCCDIKID-TZIWHRDSSA-N 401.507 2.076 0 40 HEAB COc1ccc(CC(=O)N2CC[C@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc1OC 19560339 QSXHZTCTZQYPMR-KRWDZBQOSA-N 420.469 2.408 0 40 HEAB C[C@H](C(=O)Nc1ccc(Br)cc1)N1CCC(C(=O)N2CCOCC2)CC1 24991565 MOOZRYAWAOONRG-CQSZACIVSA-N 424.339 2.347 0 40 HEAB COc1ccc(/C=c2\sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)cc1OC 27021037 CXDZZPHLJPFXHC-PGLQMZEQSA-N 423.450 2.228 0 40 HEAB NC(=O)CN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccccc2)c2cc(F)ccc21 32096152 XOYLJBDKCRCXJZ-OAQYLSRUSA-N 405.389 2.121 0 40 HEAB Cn1cc([C@@H](C(=O)O)N2CCCN(c3ncccn3)CC2)c2ccc(C(=O)O)cc21 36356982 CJHVNBIKHLFWKR-SFHVURJKSA-N 409.446 2.005 0 40 HEAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN([C@H](C)C(=O)N(C)C)CC1 38407152 XMEQMXBQCYDUHF-QGZVFWFLSA-N 409.596 2.384 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2ccccc2O1 38834627 POACSXAACIYLOO-GOSISDBHSA-N 418.471 2.419 0 40 HEAB O=C(CNC(=O)CSc1nncn1-c1cccc(Cl)c1)NCc1ccco1 40051595 QTXBGXOMQWHCMR-UHFFFAOYSA-N 405.867 2.038 0 40 HEAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1)c1nc2ccccc2[nH]1 40086562 WZYDAFCHLZVFDL-AWEZNQCLSA-N 413.503 2.236 0 40 HEAB COc1ccc2ccccc2c1CNC(=O)C(=O)Nc1cccc(-n2nnnc2C)c1 40284323 VUQJUILKCIYKLF-UHFFFAOYSA-N 416.441 2.387 0 40 HEAB C[C@@H]1CCCN(S(=O)(=O)NCc2ccnc(OCc3ccc4c(c3)OCO4)c2)C1 48275094 SALIEOQMMSIUBR-OAHLLOKOSA-N 419.503 2.456 0 40 HEAB CCOc1ccc(C(=O)N2CCN(Cc3nc(-c4ccc(OC)cc4)no3)CC2)cn1 48326164 BFWCKOGAMVSLTA-UHFFFAOYSA-N 423.473 2.497 0 40 HEAB Cc1nc(C)c(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)s1 49030775 ZZVUWADQJIIQJW-UHFFFAOYSA-N 409.471 2.484 0 40 HEAB C[C@H](NC(=O)NCc1ccc(C(=O)NCC(N)=O)cc1)c1ccc(OC(F)F)cc1 58198341 HZXIUZKYGBIQBB-LBPRGKRZSA-N 420.416 2.064 0 40 HEAB COc1ccc(C)cc1NC(=O)Cn1nc2c(N3CCC[C@@H](C)C3)nccn2c1=O 71328213 PZJQZAVKBVEPLM-OAHLLOKOSA-N 410.478 2.083 0 40 HEAB O=C1c2ccccc2C(=O)N1CCCn1nc(Br)nc1Br 71792092 NFRDBWROKIYVLN-UHFFFAOYSA-N 414.057 2.489 0 40 HEAB COCCCNC(=O)CN1CC[C@]2(CCC1=O)CC(=O)c1cc(Cl)ccc1O2 72327670 ACIVLCFNHJRZDT-HXUWFJFHSA-N 408.882 2.209 0 40 HEAB CN(Cc1cnccn1)S(=O)(=O)[C@H]1CCCN(C(=O)c2cccc(Cl)c2)C1 96005474 NKXNUOYPKRAMMY-KRWDZBQOSA-N 408.911 2.196 0 40 HEAB O=C(NCCc1nc2ccccc2[nH]1)c1cc(Br)ccc1-n1cnnn1 96118283 KXZYGDGPSOWDRE-UHFFFAOYSA-N 412.251 2.274 0 40 HEAB O=C(Nc1ccccc1)[C@@H]1Cn2ccnc2C2(CCN(C(=O)c3ccncc3)CC2)O1 96144585 INHDNHQZPDRVSA-IBGZPJMESA-N 417.469 2.447 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCn3cnc(CN4CCCC4=O)c3C2)cc1F 96259392 SRLTUMXYAHRVDL-UHFFFAOYSA-N 406.483 2.048 0 40 HEAB COCCN1C[C@@H](c2cc(O)n3nc(-c4ccc(OC)c(OC)c4)cc3n2)CC1=O 100775713 QOHOZFQKYVXJBI-AWEZNQCLSA-N 412.446 2.081 0 40 HEAB CCOC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(C)o3)c(=O)n12 105543111 WMCZGRFOPWCUDG-DURKPXIESA-N 424.478 2.151 0 40 HEAB CCc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)CC)c3ccccc3O2)cc1 224228056 WEZQUADOWYXSFF-FQEVSTJZSA-N 418.515 2.361 0 40 HEAB CCSc1nnc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)s1 224318089 ZGTCXHURGARZQT-LBPRGKRZSA-N 414.534 2.124 0 40 HEAB CN(Cc1nc(-c2ccccc2)no1)C(=O)c1cccc(S(=O)(=O)N(C)C)c1 225426263 NAJYIMGFRWZKGR-UHFFFAOYSA-N 400.460 2.259 0 40 HEAB COc1ccccc1CCCNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225562003 GRYDHAYCKKRVFD-UHFFFAOYSA-N 418.515 2.079 0 40 HEAB CC[C@@H]1CCCCN1CCCNC(=O)CN(Cc1ccccc1F)S(C)(=O)=O 225829127 UAFCEPYFMKKLEZ-GOSISDBHSA-N 413.559 2.358 0 40 HEAB Cc1nc(C(=O)N2CCC3(CCc4nnc(C(=O)NCC5CC5)n4C3)CC2)cs1 306127841 GIVFLRMWKJVWKW-UHFFFAOYSA-N 414.535 2.052 0 40 HEAB CCN(C)C(=O)[C@H]1CC[C@H]2CN(Cc3cccnc3)S(=O)(=O)c3ccccc3N21 306142891 XNFXRIDOJKBWMS-PKOBYXMFSA-N 414.531 2.102 0 40 HEAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(C)=O)c(C)c2)CC1 408620216 IVYQTNNIWCTGRP-UHFFFAOYSA-N 403.504 2.473 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCc2ccccc2OC)cc1 408623658 PFRIXWOYLLGOGM-UHFFFAOYSA-N 406.504 2.421 0 40 HEAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2C(=O)OC)c(C)c1 408627474 ZYSRDJWCDBMEBG-UHFFFAOYSA-N 420.487 2.487 0 40 HEAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2CCCN21 504721172 WTRIPEXILBIFLU-GKAYAJSDSA-N 403.438 2.126 0 40 HEAB biogenic COCCn1ccc(C(=O)N2CCc3[nH]nc(-c4ccc5c(c4)CCCO5)c3CC2)n1 585110328 GKZDCISWBZCKRN-UHFFFAOYSA-N 421.501 2.486 0 40 HEAB Cn1cc(-c2ccc3c(c2)OCC[C@H]2CN(S(C)(=O)=O)CC[C@H]2CC(=O)N3)cn1 1534646389 IXNGPHYIFFWIRU-HOTGVXAUSA-N 418.519 2.096 0 40 HEAB Cc1ccc(S(=O)(=O)NCCOc2nc(NC(C)C)nc(NC(C)C)n2)cc1 3772095 WOLCDKGPBDHDLG-UHFFFAOYSA-N 408.528 2.178 0 40 HEAB CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC5(CC4)OCCO5)[C@H]3C[C@@]21O 4042130 NWQKPLHTFSPSHT-SLFHQBFESA-N 423.550 2.103 0 40 HEAB biogenic COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCCC(C)C)c1 4061401 MUMSZLZGZLILGN-UHFFFAOYSA-N 401.492 2.382 0 40 HEAB Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2snc(C(N)=O)c2N)cc1C 4185370 PMDXBEDTNSSCAN-UHFFFAOYSA-N 415.519 2.147 0 40 HEAB COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)=O)C3)cc1OC 4280384 PATOZPPZSXLJBU-UHFFFAOYSA-N 403.460 2.021 0 40 HEAB CS(=O)(=O)N(CC(=O)NCc1cccnc1)Cc1ccc(Cl)c(Cl)c1 4937781 BCXGAIBXEBYMBT-UHFFFAOYSA-N 402.303 2.466 0 40 HEAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)CSCC(=O)Nc1cc(C)on1 5037747 HHAIXQNOTYVLRP-GFCCVEGCSA-N 407.448 2.234 0 40 HEAB O=C(NCc1ccc(F)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 5466747 VHLUABPOMSDKSZ-UHFFFAOYSA-N 412.870 2.430 0 40 HEAB Cc1ccc(NC(=O)COC(=O)CC2CCCC2)cc1S(=O)(=O)N1CCOCC1 5862829 VWJAZJWNIBOLQM-UHFFFAOYSA-N 424.519 2.078 0 40 HEAB Cc1cccc(N2C[C@@H](C(=O)OCCN3C(=O)c4ccccc4C3=O)CC2=O)c1C 5933738 WQVSAZXCFXGVKY-INIZCTEOSA-N 406.438 2.496 0 40 HEAB NC(=O)C1CCN(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)CC1 7763893 VCMIRPKIXYJEKP-UHFFFAOYSA-N 405.549 2.081 0 40 HEAB COc1ccc(Cl)cc1NC(=O)Cn1cnc2sc(C(N)=O)c(C)c2c1=O 8844011 GXDUAPWAGZAJOX-UHFFFAOYSA-N 406.851 2.166 0 40 HEAB CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)NCc1ccc(N2CCOCC2)nc1 10718697 ZPCBLMLZUZUDBZ-LAUBAEHRSA-N 410.518 2.379 0 40 HEAB Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)cc1 11613203 AWYPIMWADQIKLR-UHFFFAOYSA-N 420.494 2.293 0 40 HEAB CC(C)(C)CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1 11963924 GISJWFMXVYUOSN-UHFFFAOYSA-N 417.535 2.362 0 40 HEAB CC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)cc1 12029830 MHSHSPBXJHGYOA-GOSISDBHSA-N 421.496 2.102 0 40 HEAB Cc1nc(C2CCN(C(=O)c3c(Cl)cnn3C)CC2)nc(N2CCOCC2)c1C 12142983 VUHYGOGTXVAYIA-UHFFFAOYSA-N 418.929 2.337 0 40 HEAB O=C(CN1C(=O)[C@H]2CCCN2C(=O)c2ccccc21)NCCc1c[nH]c2ccccc12 12146317 RZNKCCHHLSLJKZ-OAQYLSRUSA-N 416.481 2.478 0 40 HEAB Cc1cc(O)n2nc([C@@H]3CCCN3C(=O)CCn3ncc4ccccc4c3=O)cc2n1 12154079 PXELJJYOSSCKNC-SFHVURJKSA-N 418.457 2.207 0 40 HEAB COc1ccc(S(=O)(=O)NC2CC2)cc1NCc1cc(=O)n2c(C)csc2n1 12527822 WJSPUSWNBYFJPM-UHFFFAOYSA-N 420.516 2.126 0 40 HEAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2ccc3c(c2)OCCO3)c1 12803819 LXFMMZPEYFBYME-UHFFFAOYSA-N 424.906 2.334 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(SCC(N)=O)s2)c1C 12884755 OCFZETKJJMNRCG-MRVPVSSYSA-N 414.534 2.211 0 40 HEAB COc1cc2cc(C(=O)N[C@@H](C)C(=O)Nc3nccs3)[nH]c2c(OC)c1OC 13690601 HEHIMLWSHWCFNK-VIFPVBQESA-N 404.448 2.407 0 40 HEAB COc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 16187919 DRJOCQZUQVBKGH-UHFFFAOYSA-N 412.895 2.294 0 40 HEAB CCN1C(=O)NC2(CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)C1=O 17288367 GBOMCRXSUIPOJX-UHFFFAOYSA-N 413.499 2.449 0 40 HEAB Cc1ccn(CCNC(=O)[C@H](C)N2CC[C@@]3(CCC2=O)CC(=O)c2ccccc2O3)n1 19238119 DKCLRKPZFRDGOC-SBUREZEXSA-N 424.501 2.113 0 40 HEAB NC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)[C@H]2CCCO2)CCO1 19344595 JJGQGXOWYJGLLK-DYESRHJHSA-N 400.500 2.220 0 40 HEAB CN(CC(=O)N1CCC[C@@H]1c1ccc(Cc2ccc(F)cc2)cn1)S(C)(=O)=O 19688372 YTWIYOZTFPVEBV-LJQANCHMSA-N 405.495 2.366 0 40 HEAB COCCn1cnc2cc(C(=O)N3CCCC[C@H]3c3ncc(C(N)=O)c(C)n3)ccc21 19764640 PQZXDVBHPJAUFB-IBGZPJMESA-N 422.489 2.247 0 40 HEAB C[C@@H](NC(=O)[C@@H](C)N1CCN(CC(=O)N2CCCCC2)CC1)c1ccc(F)cc1 22930360 XTVRHICJEBUYKV-QZTJIDSGSA-N 404.530 2.022 0 40 HEAB COc1ccccc1CCNC(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O 23443207 PIZBWRLYMTXXSO-IVZQSRNASA-N 401.507 2.491 0 40 HEAB COc1ccc([C@@H](CNC(=O)C[C@@H]2OC(=O)c3ccccc32)N2CCOCC2)cc1 23804939 KLHREPANEIQWPG-RTWAWAEBSA-N 410.470 2.487 0 40 HEAB O=C(CN1CCN(C[C@H](O)Cn2c3ccccc3c3ccccc32)CC1)N1CCCC1 25127784 WOXLLCKIALUWKF-FQEVSTJZSA-N 420.557 2.395 0 40 HEAB COc1ccc(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)cc1S(N)(=O)=O 26084811 MRWHAZRYPHNNPX-UHFFFAOYSA-N 413.835 2.124 0 40 HEAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)N(C)Cc2ccc3c(c2)OCCO3)no1 27409612 ZJSVRKJQWALJPL-CYBMUJFWSA-N 405.476 2.473 0 40 HEAB Cc1cc(C)n2nc(C(=O)NC[C@@H](c3ccccc3Cl)N3CCOCC3)nc2n1 32375602 YYUFXZDQMCKJKS-KRWDZBQOSA-N 414.897 2.198 0 40 HEAB CCn1nc(C)c2c(C(=O)N3CCN(Cc4c(C)nn(C)c4C)CC3)cc(C)nc21 36612046 SMTMPHPFVSVJNQ-UHFFFAOYSA-N 409.538 2.376 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)CC1 38730479 OSNIWRHSHDVXJK-ZWKOTPCHSA-N 423.444 2.208 0 40 HEAB O=C(OCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1)c1ccc(F)cc1F 39585685 ZRZKVHFDNZWYJA-OAHLLOKOSA-N 415.458 2.470 0 40 HEAB Cc1cc(NC(=O)CN(C)C(=O)COc2cccc(NC(=O)c3ccco3)c2)no1 40079829 QYLRDSLTEJTPCP-UHFFFAOYSA-N 412.402 2.304 0 40 HEAB CCOc1ccccc1C(=O)NCC(=O)N[C@@H](C)c1ccccc1NS(C)(=O)=O 40139435 SUUYIFVBNSDCPR-AWEZNQCLSA-N 419.503 2.064 0 40 HEAB Cc1cc(C)cc(N2C(=O)CN(CCc3ccc(F)cc3)[C@H]3CS(=O)(=O)C[C@H]32)c1 57747749 NHDLYYCMMYLAFF-LEWJYISDSA-N 416.518 2.499 0 40 HEAB CCOC(=O)[C@@H]1CCCN(C(=O)CN(C)C(=O)c2nc(OCC)ccc2Cl)C1 65475120 BDFRNEDSWZWYGW-CYBMUJFWSA-N 411.886 2.007 0 40 HEAB O=C1NC(=O)[C@](Cc2ccc(F)cc2)(C2CCN(c3ncnc4[nH]ccc34)CC2)N1 67975238 DIROBJHRHBZKSI-NRFANRHFSA-N 408.437 2.134 0 40 HEAB COc1ccc(C2(CNC(=O)c3cccc(-n4nnnc4C)c3)CCOCC2)cc1 71285023 MANNWEMKVXCKBA-UHFFFAOYSA-N 407.474 2.458 0 40 HEAB Cc1ccc2c(c1)C(=O)C[C@]1(CCC(=O)N([C@H](C)C(=O)N3CCC(O)CC3)CC1)O2 72328081 IWWHPUDEEASAAR-WAIKUNEKSA-N 414.502 2.083 0 40 HEAB COc1ccc2cnn(CC(=O)NCCn3ccc4ccccc43)c(=O)c2c1OC 72401676 SOIIMZMNPHLLAN-UHFFFAOYSA-N 406.442 2.185 0 40 HEAB Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2sc(N)nc2CC(C)C)cc1 79105198 MTKPIYWBOFGKGJ-UHFFFAOYSA-N 418.519 2.486 0 40 HEAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CNC[C@H](Cc1ccccc1)N(C)C 89512568 SHMHSAIGIFTFGN-PMACEKPBSA-N 404.580 2.122 0 40 HEAB CN(C)C(=O)N1CCC(C(=O)N2CC[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)CC1 89661759 VEBLPEZNXJQVMW-SJORKVTESA-N 408.543 2.380 0 40 HEAB Cc1ccc([C@H](CNC(=O)[C@H]2CC23CCOCC3)NC(=O)[C@@H]2CC23CCOCC3)o1 95443601 RPLGRMPZRQIKNH-SQNIBIBYSA-N 416.518 2.495 0 40 HEAB O=C(N[C@@H]1CCCc2ccccc21)C1CCN(c2ccc(-n3cncn3)nn2)CC1 96124186 LEQDQLKVVPODOX-LJQANCHMSA-N 403.490 2.468 0 40 HEAB Cn1c(CCCCCNC(=O)Cn2nnc3ccccc3c2=O)nc2ccccc21 96231362 AOMQPTIGIYOIBN-UHFFFAOYSA-N 404.474 2.207 0 40 HEAB Cc1nc2ccccc2c(=O)n1CC(=O)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 105837956 UDVQLMBDQIJAPW-QGZVFWFLSA-N 420.517 2.429 0 40 HEAB COC(=O)c1ccc(CS(=O)(=O)NCc2nc(-c3ccc(C)cc3)no2)cc1 223657378 WJUUAJBUAPGHLC-UHFFFAOYSA-N 401.444 2.451 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(F)cc1)c1ccc(F)c(F)c1 223993698 CPUVTFJMQAZHDL-UHFFFAOYSA-N 402.394 2.065 0 40 HEAB CC(=O)N1CCN([C@H]2CCN(C(=O)c3oc4ccc(F)cc4c3C)CC[C@@H]2O)CC1 257248304 JDAVEWHQASCYOU-OALUTQOASA-N 417.481 2.010 0 40 HEAB CNc1nc([C@@H]2CCN(C(C)=O)C2)nc2c1CN(C(=O)Cc1ccc(F)cc1)CC2 257267540 MHSHQACXDLXGOD-MRXNPFEDSA-N 411.481 2.121 0 40 HEAB Cc1cccc(C)c1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(C)(=O)=O 260892876 FEOPTBFYAGHDKC-INIZCTEOSA-N 404.488 2.026 0 40 HEAB COCCCNC(=O)C1CCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)CC1 408700471 GOSMBWRXTQDSSY-UHFFFAOYSA-N 412.552 2.372 0 40 HEAB CN1C(=O)c2ccc(-c3cnn(C)c3)cc2O[C@H]2CN(C(=O)c3ccccc3)C[C@H]21 514290069 RQGLJAYFVGHFSO-CTNGQTDRSA-N 402.454 2.445 0 40 HEAB biogenic,in-vitro O=C(c1ccc2c(c1)Cc1cccc(c1)CNCCOCCO2)N1CCC[C@@H](O)C1 643584511 PECGZLJFLWPJNY-JOCHJYFZSA-N 410.514 2.373 0 40 HEAB COc1ccc(-c2ncnc(N3CC(N(C)Cc4nnc5n4CCC5)C3)c2F)cc1 1775974685 LJRUZDGETRYQDO-UHFFFAOYSA-N 409.469 2.150 0 40 HEAB C[C@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)N(C)c1ccccc1 5229162 SMSUHTKXUBBHSQ-HNNXBMFYSA-N 421.544 2.246 0 40 HEAB C[C@@H]1CCN(C(=O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)c2ccccc2S1 8327769 MFUTWMFCJWFOJS-CYBMUJFWSA-N 408.487 2.357 0 40 HEAB CCc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@H](Cc3ccccc3)C2=O)n1 8966324 NXLFILSECPWYKS-QGZVFWFLSA-N 417.473 2.423 0 40 HEAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)NCc3ccncc3)ccc2Cl)C[C@@H](C)O1 9442030 USDUGZJKMJNHGC-ZIAGYGMSSA-N 423.922 2.463 0 40 HEAB CCc1ccccc1NC(=O)c1nnn(CC(=O)Nc2ccc(OC)cc2OC)c1N 9677900 LNPLYXHWCKHCQC-UHFFFAOYSA-N 424.461 2.331 0 40 HEAB O=C(NC[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1Cl 9806114 RMDLZWJIDXUHCK-AWEZNQCLSA-N 421.906 2.248 0 40 HEAB NS(=O)(=O)c1ccsc1C(=O)OCC(=O)Nc1c(Cl)cccc1Cl 10930478 IWKWXWLEOAGMFM-UHFFFAOYSA-N 409.272 2.498 0 40 HEAB CC(C)n1nccc1C(=O)N1CCC([C@H]2Nc3ccccc3S(=O)(=O)N2)CC1 12220569 LWEWJOPCDLKJNU-SFHVURJKSA-N 403.508 2.046 0 40 HEAB CN(C)CCNC(=O)C(=O)Nc1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2 13688453 KOAYCSDBWMAIMH-UHFFFAOYSA-N 412.534 2.002 0 40 HEAB CCc1nnc2ccc(N3CCN(S(=O)(=O)c4cc(C)c(C)cc4C)CC3)nn12 13848026 AVFQNCJSGWRHGG-UHFFFAOYSA-N 414.535 2.123 0 40 HEAB CCc1sc(C(=O)OCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)cc1C 14242507 GKHMSAIORNEVCT-GFCCVEGCSA-N 422.528 2.401 0 40 HEAB CC(=O)Nc1ccc(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)NCc3ccccc3)[C@@H]4C2=O)cc1 15894309 KPMOOWYJUJQXOS-BLRYILKCSA-N 417.465 2.248 0 40 HEAB biogenic CCCS(=O)(=O)N1CCC[C@H]1C(=O)OCc1cc(=O)oc2cc(OC)ccc12 16452263 XOBZORDFTMZZDB-INIZCTEOSA-N 409.460 2.049 0 40 HEAB CC(C)Cn1c(CCC(N)=O)nnc1SCC(=O)Nc1cccc2nsnc12 19105793 XEWSPYCMVYHUBB-UHFFFAOYSA-N 419.536 2.088 0 40 HEAB CCN1C[C@@H](C(=O)N2CCC([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)CC2)CC1=O 19526865 QMDDRUQDUVEXMJ-HRCADAONSA-N 409.481 2.289 0 40 HEAB CCN(CC)S(=O)(=O)N(C)Cc1nc(C)c2c(n1)N(CCC(C)C)C(=O)CC2 19698076 SUQPBTPHFOFISY-UHFFFAOYSA-N 411.572 2.129 0 40 HEAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(F)cc1)c1ccc2c(c1)OCO2 20460014 GCINRXWEIQYFKH-UHFFFAOYSA-N 408.451 2.417 0 40 HEAB COc1ccc2c(C)c(CC(=O)N3CCN(CCc4ccncc4)CC3)c(=O)oc2c1 20622348 WDDFIPUBLYLMIJ-UHFFFAOYSA-N 421.497 2.434 0 40 HEAB CCOC(=O)C1CCN(Cc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)CC1 23751011 WBZWWZSAZYKDJY-UHFFFAOYSA-N 422.551 2.082 0 40 HEAB COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@@H]1NC(=O)c2ccccc2N=C1O 32124154 WNRQIPPPHSITPJ-ROUUACIJSA-N 409.442 2.067 0 40 HEAB biogenic CCc1ccccc1NC(=O)CN(C)C(=O)CCNS(=O)(=O)c1ccc(F)cc1 33026779 IXMNAQMTJHSNLI-UHFFFAOYSA-N 421.494 2.154 0 40 HEAB CCOc1ccc(NC(=O)COc2ccc([C@@H]3CC(=O)N=C4NC=NN43)cc2)cc1 38314950 FQRCXTOCECWAGC-SFHVURJKSA-N 407.430 2.279 0 40 HEAB O=C(Nc1ccccc1N1CCCC1)N1CCN(S(=O)(=O)c2cccnc2)CC1 40103749 PKPJESKGWQBMCK-UHFFFAOYSA-N 415.519 2.220 0 40 HEAB CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(Cn3ccccc3=O)cc2)cc1 40135024 MVEBTDBCAKICLR-UHFFFAOYSA-N 418.496 2.101 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)c1nc(N3CCOCC3)ncc1Cl)CC2 58342220 VSZLSTRXGBNTBV-UHFFFAOYSA-N 418.881 2.182 0 40 HEAB COC(=O)[C@@](C)(NC(=O)c1cccc(N2C(=O)CCC2=O)c1)c1cc(F)ccc1F 60379690 MBSFKOHAWHBNPI-NRFANRHFSA-N 416.380 2.436 0 40 HEAB CCNC(=O)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccccc2F)cc1 67896553 YFNRJEVKLCCFHB-UYAOXDASSA-N 401.438 2.428 0 40 HEAB biogenic,in-vitro O=C(COC(=O)[C@@H]1COc2ccccc2O1)NCc1ccccc1Br 72330869 XDUCGSVQTZSIRP-INIZCTEOSA-N 406.232 2.449 0 40 HEAB Cc1cc(-c2cnc(NCCN(C)C)nc2-c2ccc(N3CCOCC3)nc2)on1 72337001 APZCVHVILVVCMU-UHFFFAOYSA-N 409.494 2.312 0 40 HEAB COc1ncccc1C1(O)C[C@@H]2CC[C@H](C1)N2C(=O)c1cccc2c1C(=O)N(C)C2 72347683 MNNAZSSHXWIZEE-QSVWGWLCSA-N 407.470 2.331 0 40 HEAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)N3CC[C@@](C)(O)C3)ccc2Cl)C1 79000036 JVGHJGXAIBBDMO-SCLBCKFNSA-N 400.928 2.358 0 40 HEAB COc1cc(C(=O)NCCn2c(C)nc3ccc(F)cc3c2=O)cc(OC)c1OC 79493296 UXFAFUATWAKBTR-UHFFFAOYSA-N 415.421 2.300 0 40 HEAB CC1(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)cc21 96182908 RKTVMZSCMIIENO-UHFFFAOYSA-N 417.487 2.046 0 40 HEAB CCC(=O)N1CCc2nc3cc([C@@H]4CCCN(C(=O)C(C)(C)C)C4)nn3c(O)c2C1 100234569 NAKJRGNABHHOOB-CQSZACIVSA-N 413.522 2.482 0 40 HEAB CCC(=O)N1CCc2nc3cc([C@@H]4CCCN(C(=O)[C@@H](C)CC)C4)nn3c(O)c2C1 100234587 BBQURORBWMANRI-LSDHHAIUSA-N 413.522 2.482 0 40 HEAB COc1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccccc4)CC3)C2=O)c(OC)c1 101274462 WVCREJUFZZAQJT-FQEVSTJZSA-N 409.486 2.154 0 40 HEAB CCOc1ccccc1CNC(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 113934552 WIXLUHPEYYKKHL-UHFFFAOYSA-N 422.503 2.185 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H]1COc2ccccc2O1 216288024 SPGXEOPMYJCFRX-LJQANCHMSA-N 418.471 2.258 0 40 HEAB COC(=O)c1cccc(NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)c1C 222997565 LELDAKBFGDDEPY-UHFFFAOYSA-N 412.493 2.419 0 40 HEAB Cc1cccc(OCCNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C 223973250 IPLFVTLMYYHXMS-UHFFFAOYSA-N 418.515 2.133 0 40 HEAB Cc1ccccc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C)S(C)(=O)=O 225027847 WKOZKWGACPKAOS-UHFFFAOYSA-N 405.501 2.313 0 40 HEAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCCOc2ccc(Cl)cc2)cc1 225089644 JHKDTIRZXRYBBZ-UHFFFAOYSA-N 408.863 2.351 0 40 HEAB COc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1OC 225161756 JCKPMVCDXHFIKX-UHFFFAOYSA-N 416.499 2.481 0 40 HEAB COc1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)cc1N1C(=O)CCC1=O 260764563 KBPADDYMENIPFD-CYBMUJFWSA-N 400.456 2.489 0 40 HEAB O=C1N(Cc2cccnc2)CCO[C@]12CN(Cc1ccco1)C[C@@H]2c1cccnc1 306142991 XQBGGIKSYJMMEF-GGAORHGYSA-N 404.470 2.467 0 40 HEAB C[C@H](C(=O)OCC(=O)Nc1ccccc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408652353 CIWVGJKGNLJNQR-XJSUSFSXSA-N 404.850 2.241 0 40 HEAB O=C1CN(C(=O)c2ccc(NC(=O)CCn3ccc4ccc(F)cc43)cc2)CCN1 1565524340 GGNIFTICYPTDJH-UHFFFAOYSA-N 408.433 2.381 0 40 HEAB Cc1cnc(OC[C@]23CCC[C@H]2CN(S(=O)(=O)c2c(C)nn(C)c2C)C3)nc1 1888879067 NXXAREYCHFYSIB-QFBILLFUSA-N 405.524 2.005 0 40 HEAB Cc1nc2ccc(N3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)nn2c1C 2087061345 MWTVZSZEQJFKLZ-UHFFFAOYSA-N 417.399 2.129 0 40 HEAB Cc1ccccc1N1C(=O)c2cccc3c(NC(CO)(CO)CO)ccc(c23)C1=O 3045186 IHEOGNROVPZUMN-UHFFFAOYSA-N 406.438 2.076 0 40 HEAB COc1ccc2c(C)c(CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(=O)oc2c1 6624028 FNRNYVURAACLBA-CVEARBPZSA-N 420.465 2.460 0 40 HEAB biogenic C[C@H](c1ccccc1)N1CCN(C(=O)CN2CCN(c3ccccc3O)CC2)CC1 7349246 UIDCMQDULHCGJM-HXUWFJFHSA-N 408.546 2.420 0 40 HEAB Cc1cccc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c1 7770699 XOBDBYFGWWFJOB-GJZGRUSLSA-N 412.442 2.090 0 40 HEAB O=C(CNc1cccc(S(=O)(=O)N2CCCCC2)c1)NC(=O)NC1CCCCC1 9379298 XHWAJPHMCDSJAQ-UHFFFAOYSA-N 422.551 2.432 0 40 HEAB COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(F)cc3)n2)cc1 9661019 PDGZLKXLSFRRMS-UHFFFAOYSA-N 403.435 2.037 0 40 HEAB O=C(Cn1c(CO)cnc1SCC(=O)Nc1ccccc1)NCc1ccccc1 9827678 CKIMIBVWYMTQHX-UHFFFAOYSA-N 410.499 2.423 0 40 HEAB O=C1NC2(CCN(C(=O)[C@@H]3CC(=O)N(C4CCCCC4)C3)CC2)Nc2ccccc21 12117918 MVPQQQMKBROTFT-MRXNPFEDSA-N 410.518 2.342 0 40 HEAB C[C@H](C(=O)NCc1ccccc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 12472636 HJNRZNBPYCGHIP-CYBMUJFWSA-N 423.498 2.176 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)NC[C@@H](c2cccc(F)c2)N(C)C)ccc1Cl 12772042 URXXOOMUECZFLP-INIZCTEOSA-N 413.902 2.420 0 40 HEAB CC(=O)NCCc1ccc(C(=O)COC(=O)c2ccc3c(c2)CCC(=O)N3)s1 12902030 KUMJOELFPAEQEN-UHFFFAOYSA-N 400.456 2.351 0 40 HEAB NC(=O)[C@H]1CCCN1CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 14022812 TWYCYKBJVFRFTC-MRXNPFEDSA-N 401.488 2.002 0 40 HEAB O=c1cc(CCn2ncc3c2CCCC3)nc(NC[C@H]2COc3ccccc3O2)[nH]1 19375721 VJZNIRCYNYCVTP-KRWDZBQOSA-N 407.474 2.340 0 40 HEAB O=C(NCCc1nc(-c2ccccc2)ncc1C(=O)N1CCOCC1)[C@@H]1CC12CCC2 19697239 AMQKIZICFYAFFA-IBGZPJMESA-N 420.513 2.465 0 40 HEAB O=C(NCCCc1ccccc1)C(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 20736744 SXYMVWWKQVKXBF-UHFFFAOYSA-N 418.497 2.201 0 40 HEAB COc1cc(N2C[C@@H](C(=O)NCc3cn4ccccc4n3)CC2=O)cc(OC)c1OC 23082797 RBSVQQWEJJNAGT-AWEZNQCLSA-N 424.457 2.029 0 40 HEAB COc1ccc(CN2CCN(c3nc(N4CCCC4)nc(N4CCCC4)n3)CC2)cc1 24054878 RWVKAACUUUIWEO-UHFFFAOYSA-N 423.565 2.403 0 40 HEAB CC(C)(C(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)CC1)c1ccccc1 31244634 DOFXUGSQNKZKDW-GOSISDBHSA-N 423.513 2.277 0 40 HEAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)NCCC1=CCCCC1 34886188 CZAUCYJJXRWOFN-UHFFFAOYSA-N 405.564 2.141 0 40 HEAB Cc1ccc([C@H](CNC(=O)c2csc(-c3cnn(C)c3)n2)N2CCOCC2)o1 40144124 OTVORTPSXZHREA-INIZCTEOSA-N 401.492 2.248 0 40 HEAB COc1ccccc1C(=O)NC1CCN(C(=O)c2cn(-c3ccc(F)cc3)nn2)CC1 49406120 NXYJFJUQDUZZAS-UHFFFAOYSA-N 423.448 2.450 0 40 HEAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N[C@@H]1CCN(C2CC2)C1 60061266 JKVZUNURVFLIHJ-GOSISDBHSA-N 405.564 2.147 0 40 HEAB CN1CCN(CC(=O)N2N=C(c3nc4ccccc4[nH]3)C[C@H]2c2ccccc2)CC1 95116059 YLEJTCPDLSSYQW-NRFANRHFSA-N 402.502 2.488 0 40 HEAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c(F)c1 95392694 NPHVEKFPHGUBHL-UHFFFAOYSA-N 407.467 2.023 0 40 HEAB CC(C)(C)OC(=O)[C@H]1CCCCN1C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O 95976359 OAKCYFKOVYBUJW-QGZVFWFLSA-N 408.520 2.345 0 40 HEAB O=C(CC[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)NCCn1cnc2ccccc21 96118755 CJAGLTUXURGKEH-IBGZPJMESA-N 419.485 2.096 0 40 HEAB CC[C@@H](C)C(=O)N1CCC[C@@H]1c1cc2nc3c(c(O)n2n1)CN(C(=O)C1CC1)CC3 100234922 QHGOEXLMGQYCFU-FZKQIMNGSA-N 411.506 2.439 0 40 HEAB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C)cc3)CC2=O)cc1 408650070 AJYBPNPCOHOCCX-MRXNPFEDSA-N 410.426 2.316 0 40 HEAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)C(=O)NCc1ccccn1 408710251 UTDWJUJYPKVSFK-UHFFFAOYSA-N 418.453 2.275 0 40 HEAB O=S(=O)(NCCn1ccnc1-c1cnccn1)c1ccccc1Br 575610758 YCMRJSZUYIUARH-UHFFFAOYSA-N 408.281 2.081 0 40 HEAB O=c1c2cccnc2ncn1C1CCN(S(=O)(=O)Cc2cc(F)ccc2F)CC1 575617843 RSNBENVMBCYVGT-UHFFFAOYSA-N 420.441 2.237 0 40 HEAB COc1ccc(CNC(=O)[C@H](C)Oc2ccc(Cl)cc2C)cc1S(N)(=O)=O 577298499 OPXJRAGVKHMJTR-LBPRGKRZSA-N 412.895 2.388 0 40 HEAB Cc1ccc(N2C[C@H](C(=O)N[C@@H]3CCc4nc(N(C)C)ncc4C3)CC2=O)cc1C 618256248 FNQPWAMQVFKAAO-QZTJIDSGSA-N 407.518 2.186 0 40 HEAB O=C1OC2(CN(Cc3cnc4ccccn34)C2)[C@H]2CN(Cc3ccccc3)CCN12 1549162920 WYDWMEVGDJOYIO-HXUWFJFHSA-N 403.486 2.225 0 40 HEAB Nc1nonc1C(=O)NCCNCc1cccc(OCc2ccc(Cl)cc2)c1 2444537 VBXAXDQEMNQEOH-UHFFFAOYSA-N 401.854 2.404 0 40 HEAB CC(C)(C)c1nnc2sc(SCC(=O)Nc3ccc4c(c3)OCO4)nn2c1=O 2652777 BDHRKWKWBVWVRI-UHFFFAOYSA-N 419.488 2.303 0 40 HEAB O=C(O)COC1COc2ccccc2OCCOCCOc2ccccc2OC1 3852221 INUSWOTZHGQZQF-UHFFFAOYSA-N 404.415 2.402 0 40 HEAB biogenic Cc1cccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCC(C)C)CC2)c1 4316449 WIPGFAOXYYIDJT-UHFFFAOYSA-N 424.549 2.100 0 40 HEAB CC(C)CN(C(=O)COc1ccc(Br)cc1)[C@@H]1CCS(=O)(=O)C1 4504955 VERXFEBICRSZEE-CQSZACIVSA-N 404.326 2.500 0 40 HEAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccccc1 4554251 DZVAFRSRXJGHOX-MRXNPFEDSA-N 421.544 2.436 0 40 HEAB C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1nccnc1N)c1ccccc1 5040470 NDFLLIACIPRHRY-AWEZNQCLSA-N 419.441 2.345 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccccc3)CC2)cc1C 6627670 VZZLQUXDJDESEU-UHFFFAOYSA-N 401.532 2.321 0 40 HEAB COCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@]12C(=O)N(C)c1ccccc12 6810737 PKHDRAJSVJMWOK-HSZRJFAPSA-N 404.422 2.424 0 40 HEAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)NCCc1c[nH]c2ccccc12 7734706 NSRYEVXCRWBHCA-QHCPKHFHSA-N 418.453 2.056 0 40 HEAB CN(C)[C@@H](CNC(=O)CCNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1 8071478 VTNLYXRTXRHNHB-VISDOYDDSA-N 401.532 2.386 0 40 HEAB O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1cc2ccccc2o1 9570258 FKWBWKAKTHNMHV-UHFFFAOYSA-N 413.499 2.315 0 40 HEAB O=S(=O)(NCc1nnnn1-c1ccc(F)c(F)c1)c1cccc(C(F)(F)F)c1 9571236 IHUBRPFBLDCIGF-UHFFFAOYSA-N 419.335 2.438 0 40 HEAB COc1ccc(CCNC(=O)[C@@H](C)NS(=O)(=O)c2ccc(C)cc2)cc1OC 10039929 DRZWBBSCFHGLAV-OAHLLOKOSA-N 406.504 2.038 0 40 HEAB O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2nc(-c3ccco3)no2)CC1 12779771 OQRCUJXAKFIIJK-UHFFFAOYSA-N 408.867 2.490 0 40 HEAB CC(C)c1nnc(NC(=O)CSc2nnc(COc3ccccc3)n2N)s1 13956778 YYXQLDWFBGHVHP-UHFFFAOYSA-N 405.509 2.277 0 40 HEAB CC[C@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)C1=O 14126110 QNGWZASKNAIAMV-SFHVURJKSA-N 414.447 2.062 0 40 HEAB CCOc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)N3C[C@H](C)O[C@H](C)C3)CC2=O)cc1 14157215 QMPADFXRWZXNJH-YVSFHVDLSA-N 418.490 2.006 0 40 HEAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)no1 14163060 UKMVMJHILSNADZ-UHFFFAOYSA-N 403.382 2.149 0 40 HEAB C[C@@H](C(=O)Nc1ccc(F)cc1)N(C)CC(=O)N1CCN(Cc2ccccc2)CC1 14185148 SVTIPWVLWWSZGT-SFHVURJKSA-N 412.509 2.429 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCN(C[C@H]3CN(CC(C)C)CCO3)CC2)cc1 16427496 IOSCWJMKROTXTO-FQEVSTJZSA-N 409.596 2.048 0 40 HEAB Cc1cc(-c2cnc(C)nc2CCNS(=O)(=O)CCOc2ccccc2)on1 19123377 NBTXEVQGOZPVPR-UHFFFAOYSA-N 402.476 2.289 0 40 HEAB NS(=O)(=O)c1ccc(OCC(=O)N[C@@H](Cc2cccs2)c2nccs2)cc1 19343309 BRVMSGVIESBUKV-HNNXBMFYSA-N 423.541 2.331 0 40 HEAB CCC(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)c3cc(C4CC4)n[nH]3)[nH]c2=O)C1 19499122 ZWMSWLILQVGHBV-GOSISDBHSA-N 424.505 2.033 0 40 HEAB CCN1CCN([C@@H](c2ccc(F)cc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1 19528010 FOROIRCVIOWITM-NRFANRHFSA-N 424.480 2.316 0 40 HEAB Cc1sc2ncn(CC3(O)CCN(C(=O)c4cscn4)CC3)c(=O)c2c1C 19561404 GVWVXVZUUHFFSC-UHFFFAOYSA-N 404.517 2.199 0 40 HEAB Cn1cnc(S(=O)(=O)N2CC[C@H](c3cc(COc4cccc(F)c4)[nH]n3)C2)c1 19704280 JJXAWHFNOYBQAF-ZDUSSCGKSA-N 405.455 2.040 0 40 HEAB O=C1C[C@@H](NC2CCN(c3ccc(Cl)nn3)CC2)C(=O)N1c1ccc(F)cc1 19890257 RCUVCDVVGNIPIR-OAHLLOKOSA-N 403.845 2.160 0 40 HEAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 20459571 ZSFVFDFCPKIKCZ-HNNXBMFYSA-N 404.488 2.410 0 40 HEAB CCOc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1 23074464 FAAWMJMLUBBWDD-UHFFFAOYSA-N 424.413 2.047 0 40 HEAB COc1ccc(CNC(=O)CN2C(=O)N[C@@](C)(c3ccc(F)c(F)c3)C2=O)cc1 23763396 SGCFUKAPCBGSLK-FQEVSTJZSA-N 403.385 2.057 0 40 HEAB COc1ccc(CN(C)C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)cc1F 24581946 DQXWGVFHNBIEEC-QFIPXVFZSA-N 411.433 2.186 0 40 HEAB COc1ccc(CN2CCN([C@@H](C)C(=O)Nc3sccc3C(N)=O)CC2)cc1F 27541986 DTIKKTSIXUNAHE-ZDUSSCGKSA-N 420.510 2.140 0 40 HEAB CCn1nc(C)c(S(=O)(=O)N(C)Cc2c(Br)cnn2CC)c1C 36614728 JDNYPJLIYKXHOV-UHFFFAOYSA-N 404.334 2.319 0 40 HEAB O=C(OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)c1ccc(F)cc1F 39585686 ZRZKVHFDNZWYJA-HNNXBMFYSA-N 415.458 2.470 0 40 HEAB CC(C)CN(C(=O)CN[C@@H](C)c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 39726267 OSOFZWWYBNQPNO-INIZCTEOSA-N 415.538 2.115 0 40 HEAB C[C@H](Sc1nc2cc(Cl)ccc2n1C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 48354945 DCXQCWSIJIUUFL-CMPLNLGQSA-N 401.941 2.353 0 40 HEAB CSc1ncc(Cl)c(C(=O)NCc2ccc(N3CCCN(C)CC3)nc2)n1 58101268 ZTOMAPMQPORFQD-UHFFFAOYSA-N 406.943 2.319 0 40 HEAB COC(=O)c1ccc(NC(=O)CN2C(=O)C(c3ccc(OC)cc3)=NC2(C)C)cc1 71327836 LXMHBHZMZRMQTJ-UHFFFAOYSA-N 409.442 2.488 0 40 HEAB CCSCc1nc(O)c2nnn(C3CCN(Cc4cnc(C)nc4)CC3)c2n1 72337407 AODBJVPNLZYCIA-UHFFFAOYSA-N 400.512 2.116 0 40 HEAB O=C([C@H]1CCCO1)N1CCC[C@H](c2nc(N3CCOCC3)ncc2-c2ccncc2)C1 72348033 JIFKZZFRVZWIMA-AZUAARDMSA-N 423.517 2.260 0 40 HEAB O=C(Nc1ccc([S@](=O)C(F)(F)F)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 79019408 ASTOCHPWFFPCDK-HJFSHJIFSA-N 419.425 2.169 0 40 HEAB CN1C(=O)CO[C@H](C(=O)Nc2ccc(N3CCOCC3)cc2)[C@@H]1c1ccc(F)cc1 96181660 MCVIGZXNOSIMJD-SFTDATJTSA-N 413.449 2.199 0 40 HEAB COC(=O)[C@H]1C=CCN1C(=O)[C@H]1C[C@H]2CC[C@@]1(C)C[C@@]21NC(=O)c2ccccc2O1 100181240 QVIPMWWLZHLPJR-VQVSPJBTSA-N 410.470 2.271 0 40 HEAB CC(C)[C@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)[C@H](C)O)C(=O)OC(C)(C)C 102056841 IXQZHLJZTKESMF-BHYGNILZSA-N 408.495 2.145 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=S)N[C@H]3C[C@H]4CC[C@H]3C4)CC2)cc1 102633569 IBLVXLPQNQQXJF-MPGHIAIKSA-N 409.577 2.065 0 40 HEAB Cc1cc(N2CCOCC2)nc(CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)n1 224182547 SEJBOSBMFHMLCP-UHFFFAOYSA-N 417.318 2.407 0 40 HEAB CC[C@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1ccccc1F)S(C)(=O)=O 225275240 DVYOYYPHRVMMGS-GDBMZVCRSA-N 422.478 2.327 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)c1 225416849 SSVDILQQGFHQDI-UHFFFAOYSA-N 400.460 2.225 0 40 HEAB CC(C)c1cc(C(=O)NCC[C@@]23CCCC[C@@H]2c2c(O)nc(O)nc2O3)n(C)n1 257268640 MMOAIDPLXJBVNB-ODXCJYRJSA-N 401.467 2.354 0 40 HEAB CN(CC1(O)CCN(c2ccnc3cccnc23)CC1)C(=O)c1ccc(CN)cc1 257336624 YPGLYIGXUZMEJM-UHFFFAOYSA-N 405.502 2.192 0 40 HEAB COC[C@@H](C)NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 408630239 PWMUEJLTYMKJQG-OAHLLOKOSA-N 422.503 2.050 0 40 HEAB NC(=O)Nc1ccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1 3450601 MAJQTJYFGQPTTE-UHFFFAOYSA-N 417.219 2.305 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1 4497722 AXGSIYNHQCKPNB-KRWDZBQOSA-N 401.488 2.346 0 40 HEAB CCCCN1C(=O)C(=O)N(CC(=O)Nc2sc(CC)cc2C(=O)OCC)C1=O 5568810 PMDQFUBPCBYQIY-UHFFFAOYSA-N 409.464 2.017 0 40 HEAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC2)c1 6086299 IRFDASQEUZYAHO-MRXNPFEDSA-N 400.504 2.345 0 40 HEAB O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 6923045 HHAITCPLRJXCLW-UHFFFAOYSA-N 421.563 2.370 0 40 HEAB COc1ccc(C(=O)N(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1OC 6984057 BBBURDWBQAEXAQ-INIZCTEOSA-N 421.519 2.149 0 40 HEAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1ccc(OC)cc1OC 7182431 DABSEFTZYVQIDX-UHFFFAOYSA-N 409.416 2.278 0 40 HEAB Cn1nc(-c2ccccc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)N1CCOCC1 8635319 JOSYROTUUZLKCK-ZCNNSNEGSA-N 409.534 2.307 0 40 HEAB biogenic,in-vitro COc1ccc([C@@H](CNC(=O)Cn2cnc3sccc3c2=O)N2CCCC2)cc1 9054266 RUQBBDGPKNQSDX-GOSISDBHSA-N 412.515 2.420 0 40 HEAB NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)cc1 9246608 RZDCSWILDKNAAN-UHFFFAOYSA-N 414.464 2.346 0 40 HEAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)cc2)no1 9451564 BUWIAEVYXFWVOA-AWEZNQCLSA-N 410.452 2.405 0 40 HEAB CSCC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCc1ccncc1 9749575 UIOPQNQMXMUQRB-MDNBWPLSSA-N 405.545 2.410 0 40 HEAB Cn1c(=O)c2c(SCC(=O)Nc3ccccc3C(F)(F)F)ccnc2n(C)c1=O 10217034 NELIEXHIRYGELO-UHFFFAOYSA-N 424.404 2.382 0 40 HEAB COc1ccc(S(=O)(=O)CCC(=O)Nc2c(C(N)=O)oc3ccccc23)cc1 10219504 WYJVKAOHEWIXJC-UHFFFAOYSA-N 402.428 2.343 0 40 HEAB COc1ccc(S(=O)(=O)NCCCN2CCCC2)cc1I 10450153 RDUVQTSQORADBU-UHFFFAOYSA-N 424.304 2.064 0 40 HEAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCCN1C(=O)NC(C)(C)C1=O 10904444 ADTLOCBGZZSDPC-UHFFFAOYSA-N 411.506 2.275 0 40 HEAB Cc1ccnc(Nc2ccc(NCCNS(=O)(=O)c3ccc(F)cc3)nn2)c1 11696815 QVUYAKPABWETOX-UHFFFAOYSA-N 402.455 2.453 0 40 HEAB C[C@@H]1Oc2ccccc2N(CCC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O 12909875 PHOZERMOSLPIJK-HNNXBMFYSA-N 413.499 2.237 0 40 HEAB CCOc1ccc(C(=O)NCC(=O)NCCCn2nc(C)cc2C)cc1OCC 12979810 ZUTMKUVEPCPQQY-UHFFFAOYSA-N 402.495 2.234 0 40 HEAB CN(C)S(=O)(=O)c1ccc(=O)n(Cc2csc(COc3ccc(F)cc3)n2)c1 14902796 HIJAAQHVSVJOPS-UHFFFAOYSA-N 423.491 2.322 0 40 HEAB CNC(=O)c1cnc([C@@H]2CCN(C(=O)c3ccc(Oc4ncccn4)cc3)C2)nc1C 19757428 OXJMQNMMFLWQFV-MRXNPFEDSA-N 418.457 2.357 0 40 HEAB COc1ccc(CNC(=O)c2cc(N(C)S(C)(=O)=O)ccc2OC)cc1OC 20030197 JPVZAUXPOAOBPY-UHFFFAOYSA-N 408.476 2.038 0 40 HEAB Cn1ccnc1SCC(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 21760465 GLBNNFXKLZBFGD-UHFFFAOYSA-N 420.560 2.276 0 40 HEAB COC(=O)C1=C(C)C=C(N2CCOCC2)[C@@H](C(=O)OC)[C@@H]1c1ccc(OC)cc1 22145621 GLTUDPWHBQWERP-WOJBJXKFSA-N 401.459 2.287 0 40 HEAB Cc1nc(-c2cccc(NC(=O)CN3CCN(CC(=O)NC(C)C)CC3)c2)cs1 22356574 FIYWTESDAOIUPC-UHFFFAOYSA-N 415.563 2.199 0 40 HEAB CCN1CCN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)CC1 23410367 BSOVAGVWELPAFF-UHFFFAOYSA-N 401.532 2.354 0 40 HEAB O=C(N[C@@H](CN1CCOCC1)c1ccccc1)C1CCN(C(=O)c2ccco2)CC1 23731955 ZEBKMIDQMLAOCY-FQEVSTJZSA-N 411.502 2.322 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@@H](C)n3cncn3)cc2)cc1 24576432 WITYBNYFPHMEIQ-CYBMUJFWSA-N 401.448 2.287 0 40 HEAB Cc1ccccc1OCCN(C)C(=O)CCc1c(C)nc2c(C(N)=O)ncn2c1C 25993445 QDRXOIVCTISICC-UHFFFAOYSA-N 409.490 2.223 0 40 HEAB Cn1c(=O)c2cc(C(=O)N(Cc3c(F)cccc3Cl)C3CC3)cnc2n(C)c1=O 32905551 RBQAGCWMQRLMTM-UHFFFAOYSA-N 416.840 2.230 0 40 HEAB COc1cccc(/C=c2\sc3n(c2=O)[C@@H]2c4ccccc4O[C@](C)(N=3)[C@@H]2C(C)=O)c1 35982222 LQJZWAHPFFJHKO-WNQCGMMGSA-N 420.490 2.284 0 40 HEAB COC(=O)[C@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cc(OC)cc(OC)c1)C(C)C 36594977 QARYAASWXMKEDJ-MJGOQNOKSA-N 416.478 2.282 0 40 HEAB biogenic CC(C)[C@H](NC(N)=O)C(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 40039026 IYSWFMDGXPZMBA-KRWDZBQOSA-N 401.536 2.147 0 40 HEAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCCN(C)S(C)(=O)=O)o1 40089394 VJIBRQNQQUKMEU-UHFFFAOYSA-N 416.503 2.452 0 40 HEAB COc1cccc(C(=O)NC2CCN([C@@H](C)C(=O)Nc3c(C)nn(C)c3C)CC2)c1 40091304 CWZQFXDHIVPVRI-INIZCTEOSA-N 413.522 2.267 0 40 HEAB COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3nnc4ccccn34)CC2)c1 47090528 NMZICRFXRSIMDJ-UHFFFAOYSA-N 409.446 2.237 0 40 HEAB COC(=O)C[C@@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccc(C)cc1 52781335 IZQNLKCDUCAWOM-GOSISDBHSA-N 402.472 2.462 0 40 HEAB C[C@H](CC1CCCCC1)N(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C 55104323 JJVBWQNCQPBHLA-CQSZACIVSA-N 407.536 2.217 0 40 HEAB CCOc1ccc(N2C(=O)CN(CCc3cccs3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 55387479 KFDHDFRGGLTYAV-RBUKOAKNSA-N 420.556 2.204 0 40 HEAB O=C1CN(Cc2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 55408533 TWGUTCGVVPIZHT-ZWKOTPCHSA-N 408.882 2.494 0 40 HEAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)NC[C@H]1CCCO1 57491746 NWVROWDPOCWTKF-CQSZACIVSA-N 419.890 2.163 0 40 HEAB CCOC(=O)c1csc(NC(=O)[C@H]2CC(=O)N(C)[C@@H]2c2ccc(OC)cc2)n1 71279671 DSBMPASQYKNLOL-XJKSGUPXSA-N 403.460 2.487 0 40 HEAB CC(C)n1cnnc1SCC(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1 71795590 GSIDXKOIZYTDRG-UHFFFAOYSA-N 423.502 2.448 0 40 HEAB NS(=O)(=O)c1cnc(N2CCO[C@H](c3ccccc3Br)C2)s1 72073101 WDQDLWHEIRBDPQ-NSHDSACASA-N 404.311 2.131 0 40 HEAB CCc1cc(N2CCOCC2)nc(C2CCN(C(=O)Cc3c(C)n[nH]c3C)CC2)n1 72337229 KZFBGUUEVSGESW-UHFFFAOYSA-N 412.538 2.164 0 40 HEAB Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N)cc3)cc2)no1 77270915 ULRBBWWPWOJYFE-UHFFFAOYSA-N 408.461 2.167 0 40 HEAB in-vitro COc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(CC[S@](C)=O)CC2)cc1 78969599 VXMPWHKUMHIOSR-KCWXNJEJSA-N 415.559 2.371 0 40 HEAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 95427817 YLCPFFZUUKCXKV-HKUYNNGSSA-N 403.523 2.496 0 40 HEAB Cc1cc(NC(=O)CSCC(=O)NC2=NN(Cc3ccccc3)[C@@H](C)C2)no1 95464952 CXOPIFREVLTERT-ZDUSSCGKSA-N 401.492 2.379 0 40 HEAB COC(=O)C[C@@H](c1ccc(OC)c(OC)c1OC)c1c(O)nc2ccccn2c1=O 96115540 AQCQAUNZLMLICN-ZDUSSCGKSA-N 414.414 2.121 0 40 HEAB biogenic COCCN(C)C(=O)c1ncn2c(C3CCN(Cc4cccnc4)CC3)ccnc12 96155701 ZEBKSLFRJWCMMA-UHFFFAOYSA-N 408.506 2.222 0 40 HEAB CN1CCC(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cccs2)CC1 219142800 UYDNMXBBMPMIOV-UHFFFAOYSA-N 411.524 2.293 0 40 HEAB Cc1ccc(NC(=O)N2CCN(c3cc(N4CCOCC4)cnn3)CC2)cc1F 224323602 RQBZUNULXDPTAC-UHFFFAOYSA-N 400.458 2.115 0 40 HEAB COC(=O)c1ccc(OC)c(NC(=O)CN(Cc2ccc(C)cc2)S(C)(=O)=O)c1 225371766 HXGGGRJTXJERRU-UHFFFAOYSA-N 420.487 2.191 0 40 HEAB CCc1[nH]ncc1C(=O)N1CCC[C@](O)(CN(C)Cc2ccc(OC)cc2)CC1 257285689 PIHKJGMZWQSOAY-JOCHJYFZSA-N 400.523 2.470 0 40 HEAB COCCN1CC[C@@]2(CN(Cc3nccs3)C[C@@H]2c2cn(C(C)C)cn2)C1=O 306128330 GXJPQWJAFYEERE-UZLBHIALSA-N 403.552 2.385 0 40 HEAB CCC[C@@H](C)N1C[C@H]2C(=O)NC3(CCN(C(=O)c4ccc5c(c4)CCO5)CC3)[C@H]2C1 585106284 NWQOTRXWLSEJKG-AHRSYUTCSA-N 411.546 2.463 0 40 HEAB O=C(c1cncs1)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643556316 KTNRBUBICUJEBY-NRFANRHFSA-N 415.515 2.276 0 40 HEAB Cc1nc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)CNCCOCCO3)no1 643584853 VJBHJDBJSWYNRY-UHFFFAOYSA-N 422.485 2.397 0 40 HEAB CN1CCCCCc2cccc(C(=O)N(C)C3CCC3)c2OC[C@@H](O)[C@@H](O)CC1 1615128618 UJOWVXVIHMGLBZ-LEWJYISDSA-N 404.551 2.460 0 40 HEAB Cc1ccc(F)c(-n2ccn(C[C@H]3CC(=O)N(Cc4ccccc4)C3)c(=O)c2=O)c1 1889253753 MUDCWUXGNXCUNH-GOSISDBHSA-N 407.445 2.495 0 40 HEAB CC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNC(=O)c4ccnc(O)c4)OCC[C@@]31C2 2037844662 ZROPNYRLADKADA-WJTVCOANSA-N 401.507 2.253 0 40 HEAB CCn1c(C)nc2cc(C(=O)N(C)C[C@@]3(O)CCCN(c4cnccn4)C3)ccc21 2037880197 OVTYHVNCKOLNHY-QFIPXVFZSA-N 408.506 2.258 0 40 HEAB CCOc1ccc(N2C(=O)C[C@@H](N(Cc3ccc4c(c3)OCO4)C(C)=O)C2=O)cc1 706342 OZHIIDUTAYUVAG-GOSISDBHSA-N 410.426 2.495 0 40 HEAB COc1ccc(OC)c(C(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)c1 932482 PWXWUELPDHUOPL-UHFFFAOYSA-N 414.443 2.426 0 40 HEAB COC(=O)c1sc(NC(=O)COC(=O)c2c(C)noc2C)c(C(=O)OC)c1C 3376068 KKNVLASNAQGPEN-UHFFFAOYSA-N 410.404 2.030 0 40 HEAB CCOCCn1c(=O)c2c(nc3n(-c4ccccc4Cl)c(C)cn23)n(C)c1=O 4912242 LVSBSSMCQNIKFK-UHFFFAOYSA-N 401.854 2.137 0 40 HEAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1 7708332 NPINYNRPODAPSI-UHFFFAOYSA-N 401.488 2.451 0 40 HEAB COc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C[C@]34C=C[C@H]2O4)cc1 8764375 SHDJQRGISIAXET-ZDXOVATRSA-N 420.421 2.349 0 40 HEAB C[C@@H](Sc1nnc(CNC(=O)c2ccccc2F)n1C)C(=O)Nc1nccs1 9263333 XNPZZPBLAHLPTI-SNVBAGLBSA-N 420.495 2.460 0 40 HEAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CCOc2cccc(Cl)c2)C1=O 9531172 JUIXIOAGDJHRQK-IBGZPJMESA-N 412.837 2.162 0 40 HEAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cn2ccccc2=S)CC1 12733833 PFDKKXCDJTYEQA-UHFFFAOYSA-N 421.544 2.343 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCN(C(C)C)CC3)CC2)cc1 12782812 SKULOXIBUDMVEY-UHFFFAOYSA-N 407.580 2.385 0 40 HEAB O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21)Nc1ccc2c(c1)OCO2 13992253 OWOOWKOVEHPWEC-UHFFFAOYSA-N 419.393 2.172 0 40 HEAB COc1ccc(OCCN2CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)cc1 14241589 UVHLBXDAXFNWES-UHFFFAOYSA-N 407.474 2.113 0 40 HEAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)Cc1cc(Cl)c2c(c1)OCCO2 14804375 JLLJQZCNWGJQML-UHFFFAOYSA-N 424.906 2.220 0 40 HEAB NC(=O)c1cccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)c1 15541688 ZLIMMXRGGFBSCX-UHFFFAOYSA-N 405.451 2.352 0 40 HEAB Cn1cnc2ccc(NC(=O)Cn3cccc(C(=O)NCc4ccccc4)c3=O)cc21 19750796 MRTHCGPXVLKZRK-UHFFFAOYSA-N 415.453 2.304 0 40 HEAB COCC(=O)N1CCN(c2nc3sc4c(c3c(=O)n2C(C)C)CCCC4)CC1 20718050 YOPNMPMUUQAECJ-UHFFFAOYSA-N 404.536 2.213 0 40 HEAB CCn1c(C)cc(O)c([C@H](c2ccccc2Cl)N2CCN(CCO)CC2)c1=O 22696972 RWTHUBBZVZBEJB-FQEVSTJZSA-N 405.926 2.235 0 40 HEAB COc1ccc(C)cc1NC(=O)C(=O)NC[C@H](c1ccsc1)N1CCN(C)CC1 22766187 DDCMAPQZVZKXLH-GOSISDBHSA-N 416.547 2.109 0 40 HEAB O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1cn(Cc2ccccc2)nn1 25143098 YKFWFQXVYAIQNA-KRWDZBQOSA-N 405.458 2.488 0 40 HEAB C[C@@H]1CN(S(=O)(=O)CCNC(=O)CCCc2c[nH]c3ccccc23)C[C@@H](C)O1 29188792 NCOUGDZIJHNJKJ-HZPDHXFCSA-N 407.536 2.046 0 40 HEAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1 32080870 ABXLGNFWBSSVML-HIFRSBDPSA-N 400.456 2.264 0 40 HEAB CCOC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)CCOc2ccccc2Cl)C1 32825675 TWWYOTNQKCXXLD-CQSZACIVSA-N 404.916 2.171 0 40 HEAB CCOc1ccc([C@@H](C)NC(=O)CCn2cnc3c(cnn3C)c2=O)cc1OCC 36758939 BMVPPBAOZIGSIP-CQSZACIVSA-N 413.478 2.195 0 40 HEAB COC(=O)CCC(=O)N1CCN(Cc2csc(-c3ccc(OC)cc3)n2)CC1 40059512 HQMHETCUKYEJHM-UHFFFAOYSA-N 403.504 2.416 0 40 HEAB Cc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1 46081250 QGYSXVZBBLJOHK-UHFFFAOYSA-N 405.454 2.421 0 40 HEAB O=C(NCCCS(=O)(=O)Cc1ccccc1)[C@H]1CCCN(C(=O)N2CCCC2)C1 48262741 DRLZCPAROZGEMM-IBGZPJMESA-N 421.563 2.036 0 40 HEAB CCOC(=O)c1ccn(-c2cccc(NC(=O)N3CCN(c4ncccn4)CC3)c2)n1 58175644 CKYGICDEPHAQGR-UHFFFAOYSA-N 421.461 2.193 0 40 HEAB Cc1nc(CN2CCN(C(=O)Nc3cccc(Cn4cccnc4=O)c3)CC2)cs1 58309772 JDNULPDHWKWSIU-UHFFFAOYSA-N 424.530 2.406 0 40 HEAB C[C@@H](NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1cnn(C)c1 72295737 CGGZNNUELAWITR-SNVBAGLBSA-N 403.533 2.317 0 40 HEAB CCN(CC)C(=O)[C@H]1CN(Cc2ccncc2)C[C@@]12CCc1ccccc1C(=O)N2 72334368 IENYSLKPAWCDKC-QPPBQGQZSA-N 406.530 2.497 0 40 HEAB COc1ccc2cnn(CC(=O)NCCn3ccc4ccc(F)cc43)c(=O)c2c1OC 72401446 XTBYPIUQLTVSCV-UHFFFAOYSA-N 424.432 2.324 0 40 HEAB C[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1ccc(F)c(Cl)c1 80329458 FIXMVGNGGXVVSL-GFCCVEGCSA-N 406.849 2.128 0 40 HEAB C[C@](O)(CNS(=O)(=O)c1ccccc1Br)c1ccc2c(c1)OCO2 90595001 APKIGIUGUCFGDD-INIZCTEOSA-N 414.277 2.364 0 40 HEAB CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCSc1nc2ccccc2o1 96306691 CXEPEEGHTVYXQB-UHFFFAOYSA-N 414.491 2.189 0 40 HEAB CCOC(=O)c1s/c(=N/C(=O)CCCS(=O)(=O)Cc2ccccc2)n(C)c1C 101142493 YQHZPHXZFZBZSI-FMQUCBEESA-N 424.544 2.394 0 40 HEAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C(C)=O)N4N=Cc5ccccc5[C@@H]4[C@@H]3C2=O)cc1 101621277 MLRNODBQBXSTEP-XRXFAXGQSA-N 401.422 2.357 0 40 HEAB C[C@@H]1CCCN(Cc2ccccc2CNC(=O)Cn2nc3n(c2=O)CCCCC3)C1 107606514 WPHBHHINEMKZQX-GOSISDBHSA-N 411.550 2.320 0 40 HEAB COCC(=O)CN1C(=O)S/C(=C\c2cc3c(cc2Br)OCO3)C1=O 111504753 RWDXLXHHEGVRJI-DXNYSGJVSA-N 414.233 2.430 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1cccc2ccccc12 165684821 XISMGTXYNFAWFE-PBFVBANWSA-N 406.438 2.353 0 40 HEAB Cn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(N4CCOCC4)cc3)ccc21 225018752 VODIHRQIXPMUSZ-UHFFFAOYSA-N 405.501 2.237 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)NC[C@@](C)(O)c3cc4ccccc4o3)cc21 238839587 HNWCAYLSHAXQES-LJQANCHMSA-N 402.428 2.064 0 40 HEAB O=c1c2sccc2ncn1CCNS(=O)(=O)c1cccc(C(F)(F)F)c1 238895944 RANFIDBKSZUVPN-UHFFFAOYSA-N 403.407 2.455 0 40 HEAB CC(C)c1nc2ccccc2n1CC(=O)N1C[C@@H](O)[C@@H](Cc2cn3ccnc3cn2)C1 257214395 CLUVYUVHIDGSIR-OXJNMPFZSA-N 418.501 2.264 0 40 HEAB COCC(=O)N1CC[C@@H](c2nc(C)c3c(n2)N(CCc2ccccc2F)C(=O)C3)C1 257272927 NEKUZCSWTCDFPA-MRXNPFEDSA-N 412.465 2.018 0 40 HEAB COc1ccc(N(CC(=O)N[C@H](C)c2ccccc2OC)S(C)(=O)=O)cc1OC 260769894 SHHOREZHKXNYMI-CQSZACIVSA-N 422.503 2.356 0 40 HEAB O=C(C1CCC1)N1C[C@H]2[C@@H](C1)Oc1ncccc1S(=O)(=O)N2Cc1ccccc1 306130022 IUCSZQIFHIYJED-ZWKOTPCHSA-N 413.499 2.044 0 40 HEAB C[C@H](C(=O)OCC(=O)Nc1ccccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408669477 WEELIJINQNDEBW-XJSUSFSXSA-N 402.834 2.017 0 40 HEAB Cc1ccc(O)c(C(=O)N2CCC3(CC2)CO[C@H](CN2CC[C@@H](C)[C@H](O)C2)C3)c1 585103172 FDZLKYFKCJURGZ-LVCYWYKZSA-N 402.535 2.415 0 40 HEAB Cn1nc2c(c1C(=O)N1CCC[C@@H](CN3CCN(c4ccccn4)CC3)C1)CCCC2 675773113 FAMFOOKIXZRSML-IBGZPJMESA-N 422.577 2.368 0 40 HEAB Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NC1CCCCC1 813839 NVVBUZVCXNEHNQ-UHFFFAOYSA-N 405.499 2.425 0 40 HEAB O=C(C[C@@H]1SC(=O)NC1=O)Nc1nnc(SCC(=O)c2ccccc2)s1 2366638 RFMLWZZKVCEADG-JTQLQIEISA-N 408.486 2.193 0 40 HEAB CCc1ccc(NC(=O)[C@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(OC)cc2)cc1 2638220 SVGZEIZIXHQXHY-VQIMIIECSA-N 404.488 2.020 0 40 HEAB NC(=O)c1ccsc1NC(=O)COC(=O)c1ccccc1NC(=O)c1ccco1 3491299 XHQCQQGOKIQMOA-UHFFFAOYSA-N 413.411 2.488 0 40 HEAB CC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccc2c(c1)OCO2 4148411 LYCAWABTZCRWSR-KRWDZBQOSA-N 401.444 2.484 0 40 HEAB COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccccc3C)c2N)c(OC)c1 4971872 WJWGVUCWHZXCCF-UHFFFAOYSA-N 410.434 2.077 0 40 HEAB CCOc1ccc2nc(SCC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)[nH]c2c1 5184859 MDRNNKJCZHTENL-ZDUSSCGKSA-N 409.533 2.232 0 40 HEAB CCOC(=O)CNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccccc1 5323218 JQYRYVNAEWTHBL-UHFFFAOYSA-N 418.453 2.299 0 40 HEAB NC(=O)[C@@H]1CCCN(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)C1 7546527 AGCYDPGZRJIRFL-GFCCVEGCSA-N 405.549 2.081 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)Nc2ccc3ccccc3c2)cc1 7940835 CIDSLRCNPKHZSA-UHFFFAOYSA-N 411.483 2.181 0 40 HEAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)O[C@@H](C)C(=O)NC(N)=O)cc3)ccc12 8888326 IMLNWBYZIAQDGL-ZDUSSCGKSA-N 424.409 2.421 0 40 HEAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCc1nnc2ccccn12 11545346 JOHWPXMLUIIWKA-UHFFFAOYSA-N 422.514 2.198 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)NCCCn1nc(-c2ccccc2)ccc1=O 11738485 GHMLCAVHGIVMFK-UHFFFAOYSA-N 417.462 2.427 0 40 HEAB Cc1nc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)sc1C 12468637 ZOTVZHWZJYZKAK-UHFFFAOYSA-N 404.477 2.238 0 40 HEAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)NC1CCN(C(=O)c4ccco4)CC1)(C3)C2 12766031 JNBNDTHAZARZFG-WDXRGRCHSA-N 413.518 2.476 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(NC(C)=O)cc2)Oc2ccccc21 13683502 ZRPCMMITHUXANS-SFHVURJKSA-N 403.460 2.201 0 40 HEAB COC(=O)c1ccccc1NC(=O)c1nn([C@@H]2CCS(=O)(=O)C2)c2c1CCCC2 13735152 LOHCDHYLGYWSIM-CYBMUJFWSA-N 417.487 2.160 0 40 HEAB Cc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)Nc3ccc4c(c3)OCCO4)c2C)n1 16849607 JFCFVLDWUFZLSH-UHFFFAOYSA-N 409.446 2.223 0 40 HEAB NC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 21000106 ZSVPEHAPKXEFNU-KRWDZBQOSA-N 424.482 2.261 0 40 HEAB CCn1nnc2cc(C(=O)O[C@@H](C)C(=O)c3ccc(NS(C)(=O)=O)cc3)ccc21 24843478 LOXLFODTCWIJQB-LBPRGKRZSA-N 416.459 2.251 0 40 HEAB O=C(O[C@H](C(=O)N1CCCC1)c1ccccc1)c1cccc(CN2C(=O)CNC2=O)c1 25800213 JEEJWKZIIRQZHX-FQEVSTJZSA-N 421.453 2.259 0 40 HEAB O=C(NCCN1CCOCC1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 30751525 YBRBDJFMTJXSNO-UHFFFAOYSA-N 423.922 2.203 0 40 HEAB CC1(C)NC(=O)N(CCC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)C1=O 32722123 MUEPBVQWLFJVAS-UHFFFAOYSA-N 402.432 2.198 0 40 HEAB CCCNC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 33040359 LREDUVDZPBFIPW-UHFFFAOYSA-N 410.540 2.229 0 40 HEAB CC(C)NS(=O)(=O)c1ccc(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)cc1 36390740 IGLCQKIVLFFWRT-UHFFFAOYSA-N 403.382 2.333 0 40 HEAB COC(=O)CNC(=O)N1CCc2[nH]cnc2[C@H]1c1cc(Br)ccc1F 40287210 YLUULEPDPDFBBH-OAHLLOKOSA-N 411.231 2.141 0 40 HEAB O=S(=O)(c1ccc(-c2ccc(S(=O)(=O)n3cccn3)cc2)cc1)n1cccn1 41096041 SOSNMRKUZFZUDC-UHFFFAOYSA-N 414.468 2.221 0 40 HEAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)NCCc1ccc(Cl)s1 49010451 BURZKXPWBVAGBL-IBGZPJMESA-N 403.891 2.454 0 40 HEAB CC[C@H](C)C(=O)O[C@H]1CC=CC2=C[C@H](O)[C@H](C)[C@H](CC[C@H](O)C[C@@H](O)CC(=O)O)[C@H]21 67665327 HIZIJHNJVQOXLO-MQWLYOGGSA-N 424.534 2.440 0 40 HEAB in-vitro O=C(C[C@@H](CN1CCN(Cc2ccccn2)CC1)C(=O)O)Nc1ccc(F)cc1 71279926 ASLOGHMSRYUQSU-INIZCTEOSA-N 400.454 2.068 0 40 HEAB O=C(Cn1nc2n(c1=O)-c1ccccc1C1=NCCN12)Nc1ccc(F)c(Cl)c1 72348085 DJXCGSCMKMSUCB-UHFFFAOYSA-N 412.812 2.045 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)N2CC(c3nc(Cc4cccs4)no3)C2)cc1 77190829 FUAHISDGYSAMCN-UHFFFAOYSA-N 419.484 2.297 0 40 HEAB COCCn1cnc2ccc(NC(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)cc2c1=O 95475656 WMNWBSCLGWGCKP-KRWDZBQOSA-N 420.469 2.030 0 40 HEAB CN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)CCc1cccc(Br)c1 95970571 MHEGJKGOTWWJGC-UHFFFAOYSA-N 411.296 2.163 0 40 HEAB O=C(c1cccnc1N1CCCC1)N1CCC[C@H](S(=O)(=O)NC2CCCC2)C1 96005293 QFBQLQOBVGMXDY-KRWDZBQOSA-N 406.552 2.148 0 40 HEAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1 96118752 MUSGGDXDSQCGME-GXTWGEPZSA-N 401.492 2.227 0 40 HEAB O=C(CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1ccc(Br)cn1 100243435 DGZSWQJKPAGCRJ-STQMWFEESA-N 403.280 2.064 0 40 HEAB COC(=O)C(=O)[C@H](C)C(=O)[C@H](C)c1nc(NC(=O)Nc2ccc(Cl)cc2)n[nH]1 104247841 PJEVBQPAYMGUAF-BDAKNGLRSA-N 407.814 2.153 0 40 HEAB Cc1cc(OC2CN(S(=O)(=O)c3ccccc3Br)C2)cc(=O)o1 206962438 MJMGBUQZRCALMC-UHFFFAOYSA-N 400.250 2.163 0 40 HEAB COc1ccc(N([C@@H](C)C(=O)NCc2ccccc2C)S(C)(=O)=O)cc1OC 220229763 OXJHRDKKWZFIBU-HNNXBMFYSA-N 406.504 2.483 0 40 HEAB CCOC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)cc1 224854454 ICLYGHDVRXJNCI-UHFFFAOYSA-N 409.460 2.471 0 40 HEAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)Cc1ccccc1F 225745010 VTGXLHZBYSFSBL-UHFFFAOYSA-N 419.478 2.353 0 40 HEAB C[C@@]12C[C@H](c3ccccc3)N(S(=O)(=O)c3cccnc3)[C@@H]1CCC[C@H](O)[C@@H]2O 257217751 DALFHAZONNZEPT-VIYGXFRKSA-N 402.516 2.498 0 40 HEAB O=C1C[C@]2(COCCN(c3cc(C(F)(F)F)ncn3)C2)CN1Cc1cncs1 585103758 OXZGPWBRFJXNBM-MRXNPFEDSA-N 413.425 2.207 0 40 HEAB O=C(NCc1nn[nH]n1)c1nn(-c2cc(C(F)(F)F)ccc2Cl)c2c1CCC2 600504649 YTQSHMHZPDJRLR-UHFFFAOYSA-N 411.775 2.476 0 40 HEAB CCC(CC)NC(=O)[C@@H]1C[C@@]2(CO1)CN(c1cc(C(F)(F)F)ncn1)CCO2 2056225917 FMDWFVSIARJZJX-GUYCJALGSA-N 402.417 2.165 0 40 HEAB Cc1cccn2c(=O)c3cc(C(=O)NC[C@@H]4COc5ccccc5O4)n(C)c3nc12 631228 FOMXXBASZGGXQY-CQSZACIVSA-N 404.426 2.064 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 3252578 RUQKTMSJWLTZSZ-UHFFFAOYSA-N 401.444 2.072 0 40 HEAB COc1cc(SC)ccc1C(=O)OCC(=O)NC(=O)[C@H]1COc2ccccc2O1 3279148 ZLFYPJOUNXNCKD-QGZVFWFLSA-N 417.439 2.057 0 40 HEAB O=C(c1ccccc1F)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 4231173 KGBFQIVXUOCQAG-UHFFFAOYSA-N 412.417 2.463 0 40 HEAB COc1cccc([C@@H]2C(C(N)=O)=C(C)N=C3NC(c4cccc(C)c4)=NN32)c1OC 4279761 AYXWESBTAJYDLC-GOSISDBHSA-N 405.458 2.449 0 40 HEAB O=C(CN(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1)NCc1ccco1 4848308 YNWKFDNSBVGLQV-UHFFFAOYSA-N 410.430 2.332 0 40 HEAB O=C(C[S@](=O)CC(=O)Nc1ccc2c(c1)OCCO2)Nc1ccc(Cl)cc1 4907069 BDJMJVCPNODRHT-HHHXNRCGSA-N 408.863 2.437 0 40 HEAB O=C(COC(=O)c1ccc(OC[C@@H]2CCCO2)cc1)NC(=O)NCc1ccccc1 4988233 XUMJOTMNFBYFGB-IBGZPJMESA-N 412.442 2.427 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1C 5229299 IFPABEZEEPNRMU-YXJHDRRASA-N 410.536 2.208 0 40 HEAB O=C(COc1ccc2c(c1)CCC2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 5633167 DROFPZZSKXRXSR-UHFFFAOYSA-N 416.499 2.214 0 40 HEAB COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 6221663 ZQNUERNZIRGBNA-UHFFFAOYSA-N 406.460 2.166 0 40 HEAB COCCCNC(=O)CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12 6803071 YPYBRJMMDQQBOR-UHFFFAOYSA-N 419.485 2.178 0 40 HEAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2cc(-c3ccccc3)on2)C1=O 8735159 MAPCGTLRISJHCF-NRFANRHFSA-N 415.413 2.285 0 40 HEAB C[C@@H](Sc1nc(-c2ccccc2F)n[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9641549 KSFQVMUJOYWMGG-SNVBAGLBSA-N 421.479 2.378 0 40 HEAB O=C(CCc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12547240 NVWLNFRMELJNNT-UHFFFAOYSA-N 416.478 2.168 0 40 HEAB COC(=O)c1ccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 13149834 PCCNTUTXDGVOAD-UHFFFAOYSA-N 423.425 2.067 0 40 HEAB O=C(c1ccco1)N1CCC(C(=O)N2CCN(CCOc3ccccc3)CC2)CC1 14119474 NLRLRXUFHGZAJN-UHFFFAOYSA-N 411.502 2.355 0 40 HEAB Nc1nc(N)nc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)n1 15573238 IXSPXAKTGOOTJD-UHFFFAOYSA-N 422.873 2.220 0 40 HEAB O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2C=CC=NN21 18141407 BUWQZFHYJRCEMK-MVJPYGJCSA-N 415.405 2.012 0 40 HEAB Cc1cccc(C)c1OCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 18151356 ZQQSIJBJEJUVDV-UHFFFAOYSA-N 418.515 2.020 0 40 HEAB O=C(C[C@H]1C=CCC1)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C1CCOCC1)CC2 19014474 PJHRBTUYFGMKHG-JXFKEZNVSA-N 412.534 2.327 0 40 HEAB CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@@H]2CCCN2C(=O)CN2CCCC2)n1 19689375 UYVIDCWJCCVMBH-IBGZPJMESA-N 422.533 2.068 0 40 HEAB Cc1cc(C)cc(N2C(=O)N(CC(=O)N3CCCCCC3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 20848519 HXGHXLNWULCGNJ-MOPGFXCFSA-N 419.547 2.114 0 40 HEAB COc1cccc(OC)c1C(=O)NCCc1ccc(S(=O)(=O)NC(C)C)cc1 22227138 NQBZNENCRMAMIL-UHFFFAOYSA-N 406.504 2.363 0 40 HEAB C[C@@H](OC(=O)CCn1nnc2ccccc2c1=O)C(=O)N1CCCc2ccccc21 26417288 ZRIOCDHBVNCLPR-OAHLLOKOSA-N 406.442 2.093 0 40 HEAB COC[C@@H](C)NC(=O)COC(=O)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C 39642007 ZZNMPRJNZPMYNE-DNVCBOLYSA-N 406.523 2.433 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)C1CCN(c2ccc3nnnn3n2)CC1 40051492 OQZBTLKOVBWXBR-UHFFFAOYSA-N 417.477 2.177 0 40 HEAB O=C(NC[C@H]1COc2ccccc2O1)c1ccc(S(=O)(=O)N2CCCCC2)o1 47441104 DIIHOBLSXRGAMY-AWEZNQCLSA-N 406.460 2.024 0 40 HEAB COCCOCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1 48274591 LBCFBOAKCNVJMH-UHFFFAOYSA-N 410.467 2.409 0 40 HEAB COc1ccc(N2C(=O)CN(Cc3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 55408630 NMNLXHXISSGKEQ-ZWKOTPCHSA-N 420.918 2.363 0 40 HEAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)N(C)C)CC1 71186452 VYIRZYXFOOWFRM-KRWDZBQOSA-N 421.925 2.280 0 40 HEAB O=C(Cc1ccc(Cl)cc1)N1CCC[C@@H](c2cc(C(=O)N3CCOCC3)[nH]n2)C1 72380663 ABLQLOXVWGHIGN-MRXNPFEDSA-N 416.909 2.484 0 40 HEAB CN1C(=O)[C@H]2CN(Cc3cccnc3)C[C@H]2C12CCN(C(=O)Cc1ccccc1)CC2 96143576 JEEJPRMSVQWIFQ-FCHUYYIVSA-N 418.541 2.206 0 40 HEAB O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)N1CCN(Cc2ccccc2)CC1 96231622 ACHWMXLYQIGYDI-NRFANRHFSA-N 420.513 2.232 0 40 HEAB O=C(c1cc(=O)[nH]c2ccccc12)N1CCC[C@@H](Cc2nc(-c3cnccn3)no2)C1 220868025 XFEUCOBMTYPZNE-AWEZNQCLSA-N 416.441 2.463 0 40 HEAB COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1 225078814 JYCNBXZXUMUJFH-UHFFFAOYSA-N 402.428 2.236 0 40 HEAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)[C@@H]3CCCC[C@H]3O)s2)cc1 225485889 ARKGGCQAPNXULI-ZIAGYGMSSA-N 410.521 2.023 0 40 HEAB S=C(Nc1nc(Sc2ncccn2)cc(N2CCOCC2)n1)NC1CCCC1 226005763 OKDXIHHXMRQBMP-UHFFFAOYSA-N 417.564 2.483 0 40 HEAB COc1ccc2c(c1)O[C@@]1(C[C@H]3CC[C@H]1C[C@@H]3C(=O)NCCCN(C)C)NC2=O 247944796 JOTYETFAAWLRLI-ORENWSFKSA-N 401.507 2.018 0 40 HEAB CN(Cc1ccc(OCC(=O)N2CCOCC2)cc1)C[C@H](O)COC1CCCCC1 257282939 OVZKADQWVIXECO-FQEVSTJZSA-N 420.550 2.066 0 40 HEAB Cc1ccccc1CC(=O)N1CC[C@@]2(C1)CN(C)S(=O)(=O)c1ccccc1O2 306125673 CXLVLTHCXGCAPH-NRFANRHFSA-N 400.500 2.222 0 40 HEAB CCCS(=O)(=O)N1C[C@H](c2cn(C(C)C)cn2)[C@@]2(CCN(CC3CC3)C2=O)C1 306132594 LNAQIHUOQGTVAV-YLJYHZDGSA-N 408.568 2.232 0 40 HEAB NC(=O)CSc1nc2ccc(NC(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)cc2s1 408750428 MSZGXBNCBGKNKX-WDQYXFPCSA-N 403.485 2.335 0 40 HEAB CC(=O)N1CCN(CC2(O)CCCCC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 1615188838 XQGAXEAVGNYCNO-QHCPKHFHSA-N 404.551 2.273 0 40 HEAB CC(C)N1C[C@]2(COCC1=O)CN(Cc1cccc(OC(F)(F)F)c1)CCO2 2037983864 JCUWNXVGAFKPFY-SFHVURJKSA-N 402.413 2.423 0 40 HEAB O=C1N(Cc2ccccc2)C(O)=N[C@]1(NS(=O)(=O)c1ccccc1)C(F)(F)F 2504109 IWAZHSCCNMZPPE-MRXNPFEDSA-N 413.377 2.180 0 40 HEAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(O)cc2)sc(C(=O)NC)c1C 3438761 SALXPNONQQMHPW-UHFFFAOYSA-N 420.443 2.094 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21)Nc1cccc(F)c1 4992481 XDFABBKPWDMYOO-HZPDHXFCSA-N 401.785 2.411 0 40 HEAB COc1ccc(C(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1 5560391 VZSNSFVKUBTEAC-UHFFFAOYSA-N 404.488 2.319 0 40 HEAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1OC 6143037 OOZZYTCESUXYPT-ZZXKWVIFSA-N 421.427 2.374 0 40 HEAB COCCCn1c(=O)c2sccc2n(CC(=O)Nc2cc(C)ccc2OC)c1=O 6679250 UEMWJRYZRYWMDS-UHFFFAOYSA-N 417.487 2.217 0 40 HEAB Cc1sc(C(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCOCC1 6679795 BUMWZLGIYGUCAY-UHFFFAOYSA-N 410.473 2.028 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc2c(c1)OCCO2 6842164 IBASIDYFKBWKIC-UHFFFAOYSA-N 418.471 2.039 0 40 HEAB CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccccc3F)n2C)CC1 6944991 PPFBHGQTALNGDP-UHFFFAOYSA-N 407.471 2.014 0 40 HEAB COc1ccc(S(=O)(=O)Nc2cccc(C(C)=O)c2)cc1C(=O)N1CCOCC1 7360810 PRFTXAUNVVMOHN-UHFFFAOYSA-N 418.471 2.171 0 40 HEAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 8280272 PIFRHDVGEBSALD-SFHVURJKSA-N 421.453 2.215 0 40 HEAB COc1cccc(Nc2nc(N)nc(CSc3nnnn3-c3ccccc3)n2)c1 9061173 MHFODSBMBUZGFG-UHFFFAOYSA-N 407.463 2.474 0 40 HEAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Oc1ncnc2sccc12 9530616 JNQMWSVQWFUDFC-UHFFFAOYSA-N 404.473 2.367 0 40 HEAB Cc1cc(S(=O)(=O)NCCn2nc(-c3ccc(F)cc3)ccc2=O)ccc1F 9661054 BRXNUDKQYUNSMN-UHFFFAOYSA-N 405.426 2.475 0 40 HEAB CS(=O)(=O)c1cnc(-c2cccnc2)nc1C1CCN(C(=O)c2cccnc2)CC1 12132956 CHISTPJCNSPRDX-UHFFFAOYSA-N 423.498 2.357 0 40 HEAB COc1ccccc1CNC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1 12772128 QUVOAIYVIPHCGG-UHFFFAOYSA-N 402.394 2.309 0 40 HEAB COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC 12808229 NALKIWWCFOVPJK-UHFFFAOYSA-N 407.444 2.278 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4ccc(C)n4)nn3)CC2)c(C)c1 13009288 WPGSFRPJZHHUHB-UHFFFAOYSA-N 412.519 2.098 0 40 HEAB CC(C)[C@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16022105 DGFGEQTWBFZXIJ-PWSZPPJVSA-N 421.472 2.445 0 40 HEAB CCOC(=O)c1cnc(S[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)nc1N 17015929 MMGGPWZFYCCMOH-AWEZNQCLSA-N 415.519 2.065 0 40 HEAB COc1ccc(N2C(=O)N=C(O)[C@]3(Cc4ccccc4N4CCN(C)C[C@@H]43)C2=O)cc1 17044055 XGMSQGKASJXCND-AUSIDOKSSA-N 420.469 2.481 0 40 HEAB COc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=O)CCC(=O)O)C2=O)cc1 18121913 XDUCGTIOFIHOGA-IBGZPJMESA-N 424.453 2.263 0 40 HEAB Cc1nc(C)n(C[C@@H](C)C(=O)N2CCN([C@@H](c3ccccc3)c3nccn3C)CC2)n1 19285872 WBESCWNEKYMOQG-UTKZUKDTSA-N 421.549 2.198 0 40 HEAB COc1cc2c(cc1CN1CCC[C@@H](c3nnsc3S(C)(=O)=O)C1)OCO2 19550567 AXSVVQXDLJJDDI-LLVKDONJSA-N 411.505 2.059 0 40 HEAB Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CC[C@]2(CCc3ccccc3C(=O)N2)C1 19577598 ZZJARXJWEOFARG-LJQANCHMSA-N 424.473 2.404 0 40 HEAB CN(C)C[C@@H]1CCCN(C(=O)Cn2cc(C(=O)Nc3ccc(F)cc3)ccc2=O)C1 19751331 SYZJBFICBVSTPV-INIZCTEOSA-N 414.481 2.040 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)cc1 20003095 YVYZPWDOGJKBHP-CQSZACIVSA-N 400.460 2.484 0 40 HEAB CCN1C(=O)[C@H]2[C@@H](c3ccccc3C)N[C@@](Cc3ccc(O)cc3)(C(=O)OC)[C@@H]2C1=O 20150542 CSISWKHZIPHEHU-ZBNTXBBCSA-N 422.481 2.121 0 40 HEAB COc1ccc(CNC(=O)CN2C(=O)N[C@](C)(c3ccc(F)c(F)c3)C2=O)cc1 23763400 SGCFUKAPCBGSLK-HXUWFJFHSA-N 403.385 2.057 0 40 HEAB CCOc1cc2c(cc1CNC(=O)c1ccc3c(c1)[nH]c(=O)c(=O)n3CC)O[C@@H](C)C2 24928273 OJQWYCQAEXHBSR-ZDUSSCGKSA-N 423.469 2.362 0 40 HEAB O=C(NC[C@@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)c2cccs2)CC1 31240638 BYZXTKQAVPOOMP-OAHLLOKOSA-N 422.528 2.105 0 40 HEAB CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 32106016 USAIWKGZLGKFAA-GOSISDBHSA-N 401.488 2.267 0 40 HEAB COc1cc(C(C)=O)ccc1OCC(=O)OCC(=O)Nc1cccc2nsnc12 32957482 UJSQYAIARMGKGH-UHFFFAOYSA-N 415.427 2.463 0 40 HEAB O=C(NC1CCN(C(=O)CNCc2ccc3c(c2)OCO3)CC1)c1ccccc1F 35311410 PQXRGCGRRTVAPI-UHFFFAOYSA-N 413.449 2.065 0 40 HEAB Cc1oc(C(=O)NCCc2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCCC1 48250204 CYZSQZJOPQJWBN-UHFFFAOYSA-N 420.487 2.116 0 40 HEAB CC(C)CCNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1 56945144 KRTQHLVIIBYGFN-FQEVSTJZSA-N 412.534 2.421 0 40 HEAB CS(=O)(=O)Nc1cccc(C(=O)NC[C@H](O)c2ccc(OC(F)(F)F)cc2)c1 60241172 ALOYTIFPGPOATR-HNNXBMFYSA-N 418.393 2.420 0 40 HEAB CN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)CC1 60512644 JRUFXXLBZWAWNM-IBGZPJMESA-N 401.532 2.015 0 40 HEAB CCOC(=O)[C@@H]1CCCN1S(=O)(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 62580274 HXSVRZGXDVNEDE-SJORKVTESA-N 424.519 2.257 0 40 HEAB Cc1nn(C)cc1[C@@H]1CC(c2cccc(O)c2)=NN1c1ccc(S(N)(=O)=O)cc1 95101210 DFQDLBXHNVIEHB-FQEVSTJZSA-N 411.487 2.437 0 40 HEAB C[C@@H](O)CN1CCC(CN(C)C(=O)Nc2ccc(N3CCOCC3)c(F)c2)CC1 95408117 YKDBDFWUFUKFFO-MRXNPFEDSA-N 408.518 2.219 0 40 HEAB C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1C(=O)Cc1csc(N2CCNC2=O)n1 95458825 YEUIDQFPDHUOEL-CHWSQXEVSA-N 423.539 2.072 0 40 HEAB COc1ccc(/C=c2/sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)cc1OC 95959927 CXDZZPHLJPFXHC-DKFVHQPUSA-N 423.450 2.228 0 40 HEAB Cc1cc(OC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc2oc(=O)ccc12 100912655 RGOVRFMRTVUKNG-SLSXCVKXSA-N 405.406 2.060 0 40 HEAB CC(C)C[C@H](C(=O)NCc1cccnc1-n1cccn1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 102020585 OHTAXFNEANGKGJ-GBESFXJTSA-N 421.501 2.249 0 40 HEAB CCn1cc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)c(C(=O)NC2CCCCC2)n1 102252400 NJXAZGLZQOWLCK-CLROSIBMSA-N 400.479 2.427 0 40 HEAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(c1ccc(F)c(F)c1)S(C)(=O)=O 220452500 OSUFMAYKJUEDLQ-LLVKDONJSA-N 412.414 2.164 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(C)c(C(=O)OC)c2)c1 223801332 DLDNKXLJFSXKEN-UHFFFAOYSA-N 421.427 2.156 0 40 HEAB Cc1cccc(N(CCCC(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)c1 225271599 JKTFVJHAIYLERN-GOSISDBHSA-N 418.515 2.497 0 40 HEAB Cc1nc2ccc(C(=O)N3CCC(S(=O)(=O)c4nccn4C)CC3)cc2s1 225676435 WKZBGBQYINSGQQ-UHFFFAOYSA-N 404.517 2.417 0 40 HEAB CC(=O)NC1CCN(C[C@@]2(O)CCCN(C(=O)c3cccc(Cl)c3)CC2)CC1 257311118 UIBVKONUBRDJNI-OAQYLSRUSA-N 407.942 2.298 0 40 HEAB COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@H]1CC[C@H](Cn2cnnn2)CC1 524732090 WSHZHCSWFTULAL-XSDIEEQYSA-N 418.586 2.219 0 40 HEAB COCCn1c(S[C@@H](Cc2ccc(F)cc2)C(N)=O)nnc1-c1ccncc1 541287540 VYGKQHYWKVCTMY-INIZCTEOSA-N 401.467 2.314 0 40 HEAB C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)Nc1cc2c(cc1F)N(C)S(=O)(=O)N2C 575611406 FJHKDPALTOTBDE-SNVBAGLBSA-N 423.422 2.091 0 40 HEAB COCCOCC(=O)N1CCC2(CC1)Cc1ccccc1CN(CC(C)C)C2=O 585105774 KRTHEMFRMWWIBU-UHFFFAOYSA-N 402.535 2.499 0 40 HEAB CN(Cc1ccc(OCc2nccn2C)cc1)C[C@]1(O)CCCN(c2cnccn2)C1 585269900 PKISHXGRBJBXDW-HSZRJFAPSA-N 422.533 2.252 0 40 HEAB Cc1ncnc(OCC2CCN(S(=O)(=O)c3ccc4nc[nH]c4c3)CC2)c1C 1565519206 HNISEONINQCXJH-UHFFFAOYSA-N 401.492 2.449 0 40 HEAB C=CC(=O)N1CCC(C(=O)N2CCC(N3CCOC3=O)CC2)(c2ccccc2)CC1 1642191026 QIWXMEIXOQWJKX-UHFFFAOYSA-N 411.502 2.176 0 40 HEAB O=C(Nc1ccc(N2CCOCC2=O)cc1)Nc1ccc(N2CCOCC2=O)cc1 1857790403 PIRNKUOJRHMNIQ-UHFFFAOYSA-N 410.430 2.057 0 40 HEAB O=C([C@@H]1CN(c2ncc(Cl)cc2Br)CCO1)N1CCSCC1 1888914299 MIIKPEHMFANCEO-LBPRGKRZSA-N 406.733 2.278 0 40 HEAB CCCn1c(S)nc2cc(C(=O)N3CCN(C(=O)OCC)CC3)ccc2c1=O 3043724 FHMJHUAOMNMMQE-UHFFFAOYSA-N 404.492 2.010 0 40 HEAB Cc1ccc(NC(=O)CSc2nc(C(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1 4139023 LUTRMWXCNKUSQR-UHFFFAOYSA-N 413.503 2.190 0 40 HEAB C[C@@H](OC(=O)CCCOc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 4317782 OECAFINITDBKRF-CQSZACIVSA-N 406.460 2.063 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccccc2F)cc1 4569269 KTZAPSGODFJAPB-HNNXBMFYSA-N 419.478 2.042 0 40 HEAB CC(=O)[C@@H](C)n1c(=O)c2c(nc3n(CCc4ccccc4)c(C)c(C)n23)n(C)c1=O 4912215 GNHICBDHCMEMHH-OAHLLOKOSA-N 407.474 2.159 0 40 HEAB CC(C)OC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(C(C)(C)C)cc1 5977107 IQXIWVGTBIOKIY-INIZCTEOSA-N 419.547 2.141 0 40 HEAB C[C@H](OC(=O)Cn1cc(C(F)(F)F)ccc1=O)C(=O)Nc1ccc2c(c1)OCO2 7777393 RDSGCBFDOMUVEJ-JTQLQIEISA-N 412.320 2.166 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NC[C@@H]2CC(=O)N(Cc3ccc(F)cc3)C2)c1 9038344 LZJWAYMKCJYNFE-HNNXBMFYSA-N 422.478 2.170 0 40 HEAB COc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1OC 9545310 AJQQJLSUZJDYCB-UHFFFAOYSA-N 424.450 2.116 0 40 HEAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)C1CCN(c2nc3ccccc3o2)CC1 10823670 HSSAZMJCZPPVHF-UHFFFAOYSA-N 411.462 2.330 0 40 HEAB O=C(CSc1nnc(N2CCCC2)n1C1CC1)NC(=O)NCc1ccccc1 11376849 HKUKULKVCZAYNJ-UHFFFAOYSA-N 400.508 2.331 0 40 HEAB Cc1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1C 11858177 NDEVQMWYDNWHMN-CQSZACIVSA-N 408.501 2.417 0 40 HEAB COc1ccccc1N1CCN(CCNS(=O)(=O)Cc2ccc(F)cc2)CC1 11900790 JRRNWTHQFFZZIZ-UHFFFAOYSA-N 407.511 2.076 0 40 HEAB NC(=O)[C@H]1CCCN(Cc2cc3ccc(F)cc3n(CCN3CCCCC3)c2=O)C1 12121976 QTKBUGNEQODNTM-SFHVURJKSA-N 414.525 2.324 0 40 HEAB COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(F)cc3)CC1)NS2(=O)=O 12142607 RAKJHHSNJSBNRP-UHFFFAOYSA-N 405.451 2.171 0 40 HEAB CCN(CC)c1ccc(C(=O)O[C@@H](C)C(=O)N(CC)[C@H]2CCS(=O)(=O)C2)cc1 12553933 JETGFDWDESOKFR-YJBOKZPZSA-N 410.536 2.114 0 40 HEAB CCc1ccccc1NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 12871040 QWVYLOFHKLLHKZ-UHFFFAOYSA-N 401.532 2.335 0 40 HEAB COc1ccc(S(=O)(=O)NCCNC(=O)c2cc(Cl)c(O)c(Cl)c2)cc1 12930027 RHRHJJVHRQSDEY-UHFFFAOYSA-N 419.286 2.416 0 40 HEAB O=C(Cc1ccc(F)cc1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 13036810 AVGFYJXWQLYSRN-UHFFFAOYSA-N 417.448 2.241 0 40 HEAB Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)C(=O)N(Cc4ccco4)C3=O)c2C)no1 14184224 XQYLIONLAGRGBB-UHFFFAOYSA-N 410.386 2.157 0 40 HEAB CC1(C)NC(=O)N(CCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 14201769 MVJFQIRPFKYZPP-OAHLLOKOSA-N 401.463 2.232 0 40 HEAB CCOC(=O)C1CCN(C(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)CC1 15301022 REIMXMICWLRHQB-SFHVURJKSA-N 402.491 2.396 0 40 HEAB Cc1cc(C)c(NC(=O)C[S@@](=O)CC(=O)NCCN2CCCCCC2)c(C)c1 15935833 HZFSRHGXKWRVHM-MUUNZHRXSA-N 407.580 2.291 0 40 HEAB O=C(CCc1cc(Cl)no1)N1CCC[C@H](Cn2nnc(-c3ccccn3)n2)C1 19403528 MWQVXNRUANHXMV-ZDUSSCGKSA-N 401.858 2.248 0 40 HEAB CC1(C)Cc2nc(-c3cnccn3)ncc2[C@H](NC(=O)[C@H]2CC(=O)N(C3CC3)C2)C1 19461582 ZMSWREPXWBIWPL-SUMWQHHRSA-N 406.490 2.074 0 40 HEAB Cc1ccc2c(c1)cc(C(=O)N1CCCC[C@H]1CCNS(=O)(=O)N(C)C)n2C 19748924 IPICKQYCNKKOFI-KRWDZBQOSA-N 406.552 2.268 0 40 HEAB CCOC(=O)CSc1nnc(NC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)s1 21675639 XCSKVIQGMDNIKG-UHFFFAOYSA-N 422.467 2.474 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1 22021562 UIECGJNBLRBCRF-GFCCVEGCSA-N 424.500 2.244 0 40 HEAB COc1cc(CNCCNCCO)cc(Br)c1OCc1cccnc1 22107414 YLIDERMJWJCRMO-UHFFFAOYSA-N 410.312 2.103 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)NCc1ccncc1 22248541 VQJBQKAOGOVPRO-UHFFFAOYSA-N 411.911 2.461 0 40 HEAB Cc1nn(C)c(C)c1CN1CCN(C(=O)c2nn(C)c(C(F)(F)F)c2Cl)CC1 22468259 KRZYGIZUHXUOOI-UHFFFAOYSA-N 418.851 2.401 0 40 HEAB COc1ccc([C@@H](CNC(=O)C(=O)Nc2cccc(C)c2C)N2CCN(C)CC2)cc1 22579202 QCLOFFCDCGPWMJ-JOCHJYFZSA-N 424.545 2.355 0 40 HEAB c1coc(-c2nc(CSc3nnc(N4CCOCC4)n3C[C@H]3CCCO3)no2)c1 24048941 ZRQSTBBCCBNGFR-CYBMUJFWSA-N 418.479 2.229 0 40 HEAB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCN(c2ncccn2)CC1 24607639 STXNOBAGGWXXFU-GOSISDBHSA-N 411.506 2.261 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(C(=O)NC2(C(=O)OC)CCCCCC2)n(C)c1 29208509 WDRHEEZLGCRBNQ-UHFFFAOYSA-N 413.540 2.051 0 40 HEAB COc1ccc(S(=O)(=O)NCCNC(=O)N(C)Cc2cccc(Cl)c2)cc1 32803118 XOTDRUCNRRGZTM-UHFFFAOYSA-N 411.911 2.469 0 40 HEAB CC[C@]1(C)C(=O)N(CC(=O)NC2CCCCC2)C(=O)N1CC(=O)NC1CCCCC1 32815368 XLRSBYVVFIFGCU-JOCHJYFZSA-N 420.554 2.317 0 40 HEAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 34857717 ORABXLGRLIQUFL-HXUWFJFHSA-N 409.486 2.226 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)N(C)C3CCCCC3)CC2)cc1 35264465 ZGNSOOXQDGOZEK-SFHVURJKSA-N 407.580 2.481 0 40 HEAB CC(C)(CNC(=O)[C@H]1CC(=O)N(c2cccc(Br)c2)C1)N1CCOCC1 36392969 AQDFQKCFDIIAGS-AWEZNQCLSA-N 424.339 2.029 0 40 HEAB O=C(CNC(=O)c1ccc(Br)o1)NCCNc1ncnc2sccc12 40105361 HFLXKZHBDHHWKA-UHFFFAOYSA-N 424.280 2.005 0 40 HEAB CCOc1ccc(-c2nc(CS(=O)(=O)c3nncn3CCOC)cs2)cc1 40152210 AELIJZRBYWFCRP-UHFFFAOYSA-N 408.505 2.421 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCOc3ccccc32)CC1 40284029 LQTMIWJHPISHMR-UHFFFAOYSA-N 405.476 2.118 0 40 HEAB COc1ccc(CNC(=O)CCCN2C(=O)c3ccccc3C2=O)c(OC)c1OC 43744080 MNXALOVCAKYAFB-UHFFFAOYSA-N 412.442 2.405 0 40 HEAB CN(C)S(=O)(=O)CCCSc1nc2ccccc2c(=O)n1Cc1ccco1 58307432 HVENRBSKEYCNNS-UHFFFAOYSA-N 407.517 2.411 0 40 HEAB Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCN(c4ccccc4Cl)CC3)ccc21 65263611 BCMFEABJIQBZJM-UHFFFAOYSA-N 420.922 2.041 0 40 HEAB COCCCCNC(=O)CN1CCN(Cc2ccc(Br)cc2F)CC1 72272381 SFFPMWCLOPVBFG-UHFFFAOYSA-N 416.335 2.249 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)NC(=O)N2CCN(Cc3ccccc3)CC2)cc1 80336716 WZVSYZFDRKEGHB-QGZVFWFLSA-N 423.517 2.499 0 40 HEAB CN(CCCn1ccnc1)CC(=O)N(C)c1ccccc1C(=O)NCc1ccco1 89346155 PYRDRMHYCWQIGG-UHFFFAOYSA-N 409.490 2.391 0 40 HEAB O=C(Nc1ccccc1)[C@H]1Cn2ccnc2C2(CCN(C(=O)c3ccncc3)CC2)O1 96144586 INHDNHQZPDRVSA-LJQANCHMSA-N 417.469 2.447 0 40 HEAB CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C/c2cc3ccccc3nc2N2CCOCC2)s1 101720160 PBOZSFKZKGOIGM-ONPRKJMBSA-N 423.538 2.046 0 40 HEAB COC(=O)c1ccc([C@@H]2c3c(-c4ccc(F)cc4)nnc(O)c3Nc3nnnn32)cc1 112000042 KXJYIYBMELDJNP-QGZVFWFLSA-N 419.376 2.456 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCCN1CCc2ccccc21)Cc1ccccc1F 224797739 BPXYLJKNIPEAHP-UHFFFAOYSA-N 419.522 2.156 0 40 HEAB CCN(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1 225351720 IILWEBJBXZQIFR-UHFFFAOYSA-N 406.504 2.373 0 40 HEAB Cc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)cc1Cl 260912973 ZHCQKUPZSWIFIF-HNNXBMFYSA-N 424.906 2.371 0 40 HEAB O=C(NCc1ccncc1)c1nnc2n1CC1(CCN(Cc3ccccc3)CC1)OC2 306137978 RLRZGXQIVJZOGZ-UHFFFAOYSA-N 418.501 2.168 0 40 HEAB COc1ccc(CNC(=O)c2ccccc2NC(=O)C(=O)NCc2ccncc2)cc1 408710311 WTXIPVUZSMPGDQ-UHFFFAOYSA-N 418.453 2.275 0 40 HEAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OC)c(OC)c2)C1=O 409240129 FQLIFJGRTNAHMF-XNTDXEJSSA-N 411.414 2.244 0 40 HEAB C[C@@H](CNC(=O)[C@@H]1CCCC[C@H]1C(=O)NC[C@@H](C)Cn1ccnc1)Cn1ccnc1 534882223 OZXXWJOGGHHXGU-IYWMVGAKSA-N 414.554 2.091 0 40 HEAB CC(=O)NCc1ccc(-c2nc(-c3cccc([C@]4(C)NC(=O)NC4=O)c3)no2)cc1 545795388 FOSUDAZMAHWYST-NRFANRHFSA-N 405.414 2.094 0 40 HEAB COc1c2c(c(CNC(=O)c3ccc(F)c(F)c3F)c3c1C(=O)N(C)CC3)OCO2 604403864 ATLNQPJAMASHAH-UHFFFAOYSA-N 422.359 2.399 0 40 HEAB biogenic Cc1ccccc1CC(=O)N(C)C1CN(c2ccc3nnc(-c4cccnc4)n3n2)C1 1775970723 INGABWXJLQGJEB-UHFFFAOYSA-N 413.485 2.384 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]23)cc1 2697734 NMMJQMRQMYERHR-YAFCLFEMSA-N 421.446 2.198 0 40 HEAB biogenic COc1cc(C(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC 5195509 TWOBEWUTKTXYSM-AWEZNQCLSA-N 409.460 2.135 0 40 HEAB CCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)n1 7420571 LLLSNTLJCGZUNO-OAHLLOKOSA-N 420.473 2.208 0 40 HEAB COc1ccccc1C(=O)NC(=O)CSc1nnc(NC[C@@H]2CCCO2)s1 8324716 HEYIRZWHTVWAAC-NSHDSACASA-N 408.505 2.186 0 40 HEAB COc1ccc(NC(=O)/C=C/c2ccc(C)o2)cc1S(=O)(=O)N1CCOCC1 8692969 YSMYOGHNKGGOPZ-SOFGYWHQSA-N 406.460 2.269 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCOC(C)C)C2)cc1C 9225872 HHYZOWNZNLYRDI-QGZVFWFLSA-N 412.552 2.336 0 40 HEAB CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)C2CCC2)CC1 9379236 WNNKTABSEIRZQR-UHFFFAOYSA-N 420.579 2.352 0 40 HEAB COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)NC(=O)N(c2ccccc2OC)C1=O 9419680 RAWMQKVLEOVGLW-GOSISDBHSA-N 423.347 2.449 0 40 HEAB COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1ccc(-n2cnnn2)cc1 9613986 UDOWVKHSZRVYMC-UHFFFAOYSA-N 408.462 2.006 0 40 HEAB CC(C)OCCCNC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cc1 10010157 GCDVKQZQLBEEED-UHFFFAOYSA-N 400.566 2.495 0 40 HEAB O=C(Nc1ccc2c(c1)OCCO2)c1cc(N2C(=O)CCS2(=O)=O)ccc1Cl 12004174 HMYAIDILISOAFQ-UHFFFAOYSA-N 422.846 2.430 0 40 HEAB Cc1cnc(NC(=O)[C@@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2ccccc2N3)s1 12086041 OGFGUMIFKWRJFM-XCLFUZPHSA-N 413.503 2.343 0 40 HEAB CC(C)CC(=O)N1C[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)[C@H]2C1 12188207 ZBRNGKWQLXTJNW-WBVHZDCISA-N 408.520 2.115 0 40 HEAB CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc3c(c1)NC(=O)[C@H](C)O3)OCO2 12417117 BPOXLMQNKZVNII-JTQLQIEISA-N 404.400 2.138 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cncn3-c3ccccc3)CC2)cc1 12549571 NPUNXFYQANWRIZ-UHFFFAOYSA-N 410.499 2.327 0 40 HEAB CC(C)[C@@H](NC(=O)C1CCCCC1)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 14521726 MQADZPHWAIPKNX-HXUWFJFHSA-N 401.555 2.493 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)NCC(=O)N1CCO[C@@H](c2ccccc2)C1 16847580 ZLFJGKLLDVXCKB-QGZVFWFLSA-N 424.906 2.227 0 40 HEAB CC(C)(C)C(=O)N1CCC[C@@H]1c1nc(O)c2c(n1)CN(C(=O)c1ccncc1)CC2 19081345 ZSICGHSHWXQFOD-QGZVFWFLSA-N 409.490 2.485 0 40 HEAB CC(C)C(=O)N1CCc2c(nc3cc(C4CCN(C(=O)C5CC5)CC4)nn3c2O)C1 19086059 PFSQQRINHZTCSQ-UHFFFAOYSA-N 411.506 2.092 0 40 HEAB COCCn1c2ccccc2n2c(=O)n(CC(=O)Nc3cccc4ncccc34)nc12 19594196 XHMFHEBNHZHRLP-UHFFFAOYSA-N 416.441 2.284 0 40 HEAB O=C(NC[C@H](c1cccnc1)N1CCOCC1)C1(c2cccc(F)c2)CCOCC1 19662041 MEBOBWBJMCGTJG-OAQYLSRUSA-N 413.493 2.459 0 40 HEAB CN(C)c1ncccc1CN1CC[C@H](c2cc(C(=O)NCCO)c3ccccc3n2)C1 19761760 GCDGBTZAGLUWSL-KRWDZBQOSA-N 419.529 2.407 0 40 HEAB CCOC(=O)[C@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@@H]1c1ccc(O)c(OC)c1 19818152 FUBZXRVJNCWFDC-WOJBJXKFSA-N 423.469 2.165 0 40 HEAB COc1ccc(-c2nc3n(n2)[C@@H](CC(=O)Nc2ccc4c(c2)OCCO4)C(=O)N3)cc1 20729411 OAQAPKNTSHTKDS-HNNXBMFYSA-N 421.413 2.247 0 40 HEAB O=C(NCCNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1ccc2cc[nH]c2c1 20739220 KSIXODLMKBFXRD-LJQANCHMSA-N 404.470 2.063 0 40 HEAB Cc1ccc(C)c(COC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)c1 22177075 MGXJRFPKRBXIDB-UHFFFAOYSA-N 404.488 2.144 0 40 HEAB CCOC(=O)N1CCC(NC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)CC1 22467581 KAKPEJOQXWUHDJ-BZSNNMDCSA-N 419.522 2.089 0 40 HEAB NC(=O)c1nn(C[C@H](O)COc2ccc(Cl)cc2Cl)c(=O)c2ccccc12 24989637 AVIUTGGYARTJHH-NSHDSACASA-N 408.241 2.242 0 40 HEAB CCOC(=O)C1=C(CSc2nc3ccccc3n2CCOC)NC(=O)N[C@H]1C 32911129 WXJNNOIRWPJCJU-LBPRGKRZSA-N 404.492 2.293 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@H]1CC(c2cccc(F)c2)=NO1 36398224 DGBIHQOFHOUPDM-LJQANCHMSA-N 417.462 2.158 0 40 HEAB CCOc1ccc(NC(=O)COc2ccc([C@H]3CC(=O)N=C4NC=NN43)cc2)cc1 38314951 FQRCXTOCECWAGC-GOSISDBHSA-N 407.430 2.279 0 40 HEAB O=C(CN1CCN(C(=O)Nc2cccc(OC(F)(F)F)c2)CC1)N1CCCC1 40104644 ZNBSVWPKGDDHMT-UHFFFAOYSA-N 400.401 2.357 0 40 HEAB COCc1nnc(NC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3C(C)C)s1 40284399 OVLFRUWOOTXWAU-LJQANCHMSA-N 415.475 2.011 0 40 HEAB Cn1c(C(F)(F)F)nc2cc(NC(=O)C(=O)NC[C@H](O)c3ccc(O)cc3)ccc21 40286657 KXIXRFHBUHYNGF-HNNXBMFYSA-N 422.363 2.086 0 40 HEAB CCN(C(C)=O)c1nc(CN2CCC(C(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)cs1 45944632 OMGMYKWTFVCULG-HUUCEWRRSA-N 408.568 2.364 0 40 HEAB CCOC(=O)[C@@H]1CCCN(C(=O)CN(C)C(=O)COc2ccc(F)cc2Cl)C1 58379849 DLUFJOLSYQLVCB-CYBMUJFWSA-N 414.861 2.118 0 40 HEAB CN1CCCN(c2ccc(CNC(=O)Cc3ccc(N4CCCC4=O)cc3)cn2)CC1 65612102 BZLHGPSMCJPJKA-UHFFFAOYSA-N 421.545 2.209 0 40 HEAB O=C(Cn1nc(N2CCC(Cc3ccccc3)CC2)ccc1=O)Nc1nncs1 71287946 HXKFSPNXNWOEQR-UHFFFAOYSA-N 410.503 2.193 0 40 HEAB COc1ccc(S(=O)(=O)NC2CCC3(CC2)CNC(=O)c2ccccc2O3)cc1 72391098 DUBWKSDNQIHLHO-UHFFFAOYSA-N 416.499 2.477 0 40 HEAB Cc1cc(=O)c(OCC(=O)NC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)co1 72404913 ZVGVNXXQSKNZKG-UHFFFAOYSA-N 409.442 2.229 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1 77265557 MPBLLJCVNRLGNP-CYBMUJFWSA-N 421.397 2.174 0 40 HEAB biogenic,in-vitro COC(=O)[C@@H](CCSC)NC(=S)N(C)Cc1cc2cccc3c2n(c1=O)CC3 80356658 RGXWJRNRPNLVHP-MRXNPFEDSA-N 419.572 2.159 0 40 HEAB COc1ccc(CNC(=O)Cn2c(C)c(I)ccc2=O)cc1 89536838 RFTALZLIUFPYGC-UHFFFAOYSA-N 412.227 2.086 0 40 HEAB COc1ccc(N2CCC[C@H](C(=O)NC3CCN(Cc4ccccc4)CC3)C2)nn1 95478348 XPQFGBGOIYNZBF-IBGZPJMESA-N 409.534 2.482 0 40 HEAB COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)NC[C@H]3C[C@@H]4C=C[C@H]3C4)C2=O)cc1 96232035 LMEUFYHGZVSXGN-RMJJICAUSA-N 411.502 2.267 0 40 HEAB COc1ccc(CN2C[C@H]3CCN(c4ncc(F)cn4)CC[C@H]3S2(=O)=O)cc1 96263684 OVFOVYXGTFKNMG-CRAIPNDOSA-N 406.483 2.055 0 40 HEAB C[C@H](O)CN(C[C@@H](C)O)S(=O)(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F 96319386 NYUSJSUOPQOIOJ-DTORHVGOSA-N 409.348 2.477 0 40 HEAB Cc1nc2cc(C3CCN(C(=O)c4ccc(C(N)=O)cc4F)CC3)nn2c(O)c1C 100752542 ORWFUZGNJTWDJD-UHFFFAOYSA-N 411.437 2.310 0 40 HEAB O=C(O)Cn1cc([C@H](C(=O)O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccccc21 100792647 BSWHODCVYKHVQU-AYSMAOOMSA-N 421.453 2.133 0 40 HEAB Cn1cc([C@@H](C(=O)O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2cc(C(=O)O)ccc21 100793315 ZEBJXHVQVIIQRF-YHQOMNDMSA-N 421.453 2.283 0 40 HEAB O=C(COC(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc(Cl)cc1 102902364 BWQFCTRSCNPGMJ-BMEPFDOTSA-N 404.850 2.243 0 40 HEAB CCCn1c(SCC(=O)/N=c2/sccn2Cc2ccc(C)cc2)n[nH]c1=O 103060939 LJXGOMMKPRIARM-HTXNQAPBSA-N 403.533 2.421 0 40 HEAB O=C(NC[C@H]1CN(C(=O)c2ccccc2)[C@H]2CCN1C2)c1csc(NC2CC2)n1 108367121 TZYQBUUVYMYZBL-IRXDYDNUSA-N 411.531 2.046 0 40 HEAB COC[C@@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1NCCc1ccc(OC)cc1 217532273 VIXDPAIUSPASMC-CQSZACIVSA-N 422.503 2.361 0 40 HEAB C[C@H](Oc1ccc(F)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224229289 UXZNNIMSVKJQSG-AWEZNQCLSA-N 410.467 2.039 0 40 HEAB CCn1cc(CN2C[C@H]3Cc4nnc(C(=O)Nc5ccc(OC)cc5)n4C[C@@H]3C2)cn1 306141003 VIOAYHMBZPQWRT-SJORKVTESA-N 421.505 2.060 0 40 HEAB C[C@@H]1c2nc(C(=O)NCc3ccccn3)cn2CCN1C(=O)[C@H]1Cc2ccccc2O1 585096516 RINBZLIXOQENIE-FOIQADDNSA-N 417.469 2.115 0 40 HEAB O=C(CCc1ccccc1)N1CC[C@](O)(CNCc2ccccc2Cl)[C@@H](O)C1 585285207 PGPHUGWGLOTCCV-UNMCSNQZSA-N 402.922 2.387 0 40 HEAB C[C@@]1(O)CCN(C(=O)N2CCOCC2)[C@@H](c2ccccc2)[C@@H]1NC(=O)C1CCCC1 604383104 JDFVUZSMALRAKW-SXWKCWPCSA-N 415.534 2.312 0 40 HEAB biogenic,in-vitro O=C(Cc1ccccc1Br)N1CCCN(c2ccc3nncn3n2)CC1 1565522853 ALUQKEALGSMBEI-UHFFFAOYSA-N 415.295 2.168 0 40 HEAB CCN(CC)C(=O)CSc1nnc2n(C)c(=O)c3c4c(sc3n12)CCCC4 1240523 QSAKPWLFTPSBOF-UHFFFAOYSA-N 405.549 2.482 0 40 HEAB COc1ccc(N(CC(=O)NC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 2064736 VOTSEFJOAJBBBB-UHFFFAOYSA-N 422.503 2.432 0 40 HEAB CCOC(=O)CC[C@@H](NC(=O)c1ccc(N(C)CCC(C)=O)cc1)C(=O)OCC 4830522 OQCQXCMSULCALQ-GOSISDBHSA-N 406.479 2.107 0 40 HEAB CCN(CC)CCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(OC)cc1)CSC2 4941667 DESIMJXJNOCCPC-UHFFFAOYSA-N 417.535 2.024 0 40 HEAB C[C@H]1Cc2ccccc2N1CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 5687598 ANMDGFKVUPRRQX-INIZCTEOSA-N 415.515 2.097 0 40 HEAB CCC[C@@H]1N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2C(C)=C1C(=O)OCC 6274340 JPERTNYILQCXNU-CNYBTUBUSA-N 415.471 2.243 0 40 HEAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 6879967 MAKPUPFVCAWCSO-UHFFFAOYSA-N 407.467 2.370 0 40 HEAB Cc1ccc(-n2c(SCC(=O)N3CCNC3=O)nnc2N2CCCCC2)cc1 7104838 RUULJBRSBDXKSD-UHFFFAOYSA-N 400.508 2.210 0 40 HEAB CCOc1cc([C@@H]2NC(N)=Nc3nc4ccccc4n32)ccc1O[C@@H](C)C(=O)N(C)C 7127198 WWGXNQPKKUVCPF-ORAYPTAESA-N 422.489 2.387 0 40 HEAB CCCN(C(=O)COC(=O)c1ccc(OC)c2ccccc12)[C@H]1CCS(=O)(=O)C1 7497725 UFHHIRRRVPSYMU-HNNXBMFYSA-N 419.499 2.431 0 40 HEAB COc1ccc(NC(=O)CCc2ccsc2)cc1S(=O)(=O)N1CCOCC1 8279755 JREJULFBJKOYJN-UHFFFAOYSA-N 410.517 2.349 0 40 HEAB CC(=O)c1ccc(NC(=O)Cn2c(-n3nc(C)cc3C)nc3c(c2=O)CCC3)cc1 9520829 AMJHKYPSJBHRCO-UHFFFAOYSA-N 405.458 2.376 0 40 HEAB O=C(CCc1nc(-c2ccncc2)no1)Nc1ccc(N2CCCS2(=O)=O)cc1 11285495 PBTYTPYHNZLWHT-UHFFFAOYSA-N 413.459 2.243 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)Cc2csc(-c3ccccc3F)n2)cc1 11865440 ICKURHFXLLUXBB-UHFFFAOYSA-N 419.503 2.498 0 40 HEAB O=C(C1CCC1)N1CCC(c2nc(N3CCOCC3)ncc2-c2cnccn2)CC1 12120889 TXIBEXZVYTUARY-UHFFFAOYSA-N 408.506 2.276 0 40 HEAB COc1ccc(-c2nccc3ccn(CC(=O)N[C@@H]4CSC[C@@H]4O)c23)cc1OC 12135498 DOGLFSNIJAYNTP-CVEARBPZSA-N 413.499 2.313 0 40 HEAB O=C(C[C@H]1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)NCc1ccccn1 12233055 BOGIALDOFCOCII-INIZCTEOSA-N 418.482 2.331 0 40 HEAB COc1cc(CNC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)ccn1 12526676 RKIRTCDVKJXQTC-UHFFFAOYSA-N 417.409 2.094 0 40 HEAB Nc1ncnc2sc3c(c12)CCN(C(=O)COc1cccc(N2CCCC2=O)c1)C3 12606033 ALQLLFRNDURUBH-UHFFFAOYSA-N 423.498 2.364 0 40 HEAB C[C@H](NCC(=O)N1CCN(CC(=O)N2CCCC2)CC1)c1ccc2ccccc2c1 12750961 QKEPQRFZCVHLOH-IBGZPJMESA-N 408.546 2.257 0 40 HEAB Cc1cc(NC(=O)CSCC(=O)NCC(=O)Nc2cccc(Cl)c2C)no1 15090341 CYQLDOPXZBYZSC-UHFFFAOYSA-N 410.883 2.371 0 40 HEAB O=C(NCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1)NCc1ccccc1 18017669 IBJUBIIEUCFCMB-UHFFFAOYSA-N 400.910 2.484 0 40 HEAB O=C(c1c[nH]nc1C1CCN(C(=O)[C@H]2CCCO2)CC1)N1CCc2ccccc2C1 19375328 ONXIZRVGCBOEAJ-HXUWFJFHSA-N 408.502 2.493 0 40 HEAB Cn1cc2c(n1)[C@H](C(=O)NCc1ccccn1)CN(C(=O)CCc1ccccc1)C2 19696092 ZZTDJAYPLFXYIF-HXUWFJFHSA-N 403.486 2.190 0 40 HEAB CC(C)CN1CCC2(CC1)NC(=O)N([C@@H]1CCCN(C(=O)c3ccccc3)C1)C2=O 19699794 ULNHLZWXZMGTDT-LJQANCHMSA-N 412.534 2.334 0 40 HEAB O=C(O)C[C@@H]1CCN(C(=O)c2ccccc2)C[C@@H]1CCN1CCC(C(=O)O)CC1 20462834 XUCWHZOVIDBCOI-OALUTQOASA-N 402.491 2.426 0 40 HEAB biogenic,in-vitro CNc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)C[C@@H](C)C2 20801784 VAOFHSDZMULPIY-AWEZNQCLSA-N 409.490 2.334 0 40 HEAB O=C([C@@H]1COc2ccccc2O1)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)CC1 27576946 DGDUZMKRPZIHKB-LQWHRVPQSA-N 410.445 2.440 0 40 HEAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ncccn2)CC1)c1cccs1 28645610 AMSFHVHYSIVANR-SFHVURJKSA-N 421.526 2.228 0 40 HEAB COc1ccc(CN2CCN(C(=O)NC3CCN(C(=O)C4CC4)CC3)CC2)cc1F 32803026 WEFVWBUODGJDCY-UHFFFAOYSA-N 418.513 2.063 0 40 HEAB CCCn1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c[nH]2)nc2ccccc21 39520028 DAXKNLVNIUMMCB-UHFFFAOYSA-N 417.491 2.048 0 40 HEAB Cc1cccc2c(=O)n(CC(=O)N3CCC(CN4C[C@H](C)O[C@@H](C)C4)CC3)cnc12 58227336 KYNSSMPCAJMAEK-ROUUACIJSA-N 412.534 2.053 0 40 HEAB NC(=O)c1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NC[C@H]2CCCO2)cc1 67298552 RSKOVGZJRJJVNY-JUZPYSENSA-N 407.426 2.379 0 40 HEAB Cc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1C 89686684 CGKIMZHDJSGREB-UHFFFAOYSA-N 405.495 2.388 0 40 HEAB CCC(C)(C)N[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 96012288 XVSDUPXEHRZKPW-LBPRGKRZSA-N 407.989 2.401 0 40 HEAB CC(C)c1ccc(S(=O)(=O)N2CCC3(CC2)C[C@H](N2CCN(C)CC2)CO3)cc1 96220841 LRSJEZCPBLQORY-FQEVSTJZSA-N 421.607 2.370 0 40 HEAB COc1cc([C@H]2CC(=O)Oc3ccc4c(C)cc(=O)oc4c32)ccc1OCC(N)=O 96221776 ZFXXQIWRXPZTGO-CQSZACIVSA-N 409.394 2.415 0 40 HEAB biogenic Cc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 207515730 VZACARPHGOBIKX-GNTOHDJUSA-N 404.850 2.161 0 40 HEAB COc1ccc(N([C@H](C)C(=O)NCCc2ccccc2)S(C)(=O)=O)cc1OC 220224641 OCYHTWBWRYCUTK-OAHLLOKOSA-N 406.504 2.217 0 40 HEAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225205629 QQIBAVBLBJJTKF-MRXNPFEDSA-N 407.470 2.226 0 40 HEAB CSc1nnc([C@@H]2CCCN2C(=O)[C@@H](C)N2C(=O)[C@H](C)Oc3ccccc32)n1C 248032253 LNVRHRLXUZRYKT-IPYPFGDCSA-N 415.519 2.403 0 40 HEAB COc1ccc(N(CC(=O)N[C@H](C)c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 260838921 FIGTUFCZUJNDEZ-CQSZACIVSA-N 422.503 2.356 0 40 HEAB COC(=O)c1ccccc1NC(=O)CNC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 408551824 JCZODEHRBVYRAM-UHFFFAOYSA-N 424.240 2.473 0 40 HEAB O=C(c1cc(-c2cccnc2)on1)N1CCC(n2c(O)nc3ncccc3c2=O)CC1 575617399 OZNCZXOVWXJPEC-UHFFFAOYSA-N 418.413 2.024 0 40 HEAB Cc1ccc(C(=O)N2CCN3C(=O)OC4(CN(c5ccc(F)cn5)C4)[C@@H]3C2)s1 1549160711 HFHXKIOVYLXBEL-HNNXBMFYSA-N 402.451 2.126 0 40 HEAB O=C(Cn1cnc2ccccc2c1=O)N1CC(Oc2ccnc(C(F)(F)F)c2)C1 1775974395 FXDGXUHRABETPV-UHFFFAOYSA-N 404.348 2.100 0 40 HEAB COc1cccc(NC(=O)c2nc3c(s2)CCN(CC(=O)N2CCCC2)CC3)c1 2055793298 MAYXYHIBDSBKPL-UHFFFAOYSA-N 414.531 2.427 0 40 HEAB COCCn1c(SCC(=O)NC(=O)Cc2ccccc2)nc2ccccc2c1=O 2627956 KEELMFXTWPVSCA-UHFFFAOYSA-N 411.483 2.021 0 40 HEAB COC(=O)COc1cccc2c(=O)n(CC(=O)Nc3ccc(F)cc3F)ccc12 2712389 QKRMKTQFIYYKQZ-UHFFFAOYSA-N 402.353 2.470 0 40 HEAB Cc1ccc(-n2nnnc2SCC(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)c(C)c1 3298211 SCGNXWZOKCQNPO-GOSISDBHSA-N 423.498 2.409 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(NC(C)=O)c2c3c(cccc13)C(=O)N2C(C)=O 5553303 SIZQHQNARHIIIF-UHFFFAOYSA-N 403.460 2.335 0 40 HEAB CCCCCn1c(=O)c2ccccc2n2c(Cn3nnc4ccccc4c3=O)nnc12 5689410 QDFAJJRUNUMBHK-UHFFFAOYSA-N 415.457 2.388 0 40 HEAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCCC1 6883427 ZAGWSLWBTXXFJN-CYBMUJFWSA-N 401.326 2.472 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1 7306228 LCKWSQPYGUJURV-UHFFFAOYSA-N 407.370 2.449 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1NC(C)=O 7684645 UHATYLFGELIBQQ-LBPRGKRZSA-N 406.460 2.464 0 40 HEAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N(C)C[C@@H]3COc4ccccc4O3)C2=O)cc1 8502643 ZDVOEKVFLVBZDY-HXOBKFHXSA-N 423.469 2.060 0 40 HEAB CN(C)S(=O)(=O)c1cccc(NC(=O)[C@H]2CCCN2C(=O)c2cccs2)c1 8749669 KMFCAAZSKNFJLK-OAHLLOKOSA-N 407.517 2.242 0 40 HEAB CCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3cccs3)c2n1 8794072 CTWFZQFHNRLZCK-UHFFFAOYSA-N 418.548 2.266 0 40 HEAB O=C(CSc1nnnn1Cc1cccs1)c1c[nH]c(C(=O)N2CCCC2)c1 9460434 AFFRJFRWMWJWRN-UHFFFAOYSA-N 402.505 2.322 0 40 HEAB COc1cc(CNS(=O)(=O)CCn2cnc3ccccc32)cc(OC)c1OC 10515847 JCRXJJONPPHOJL-UHFFFAOYSA-N 405.476 2.182 0 40 HEAB CCNC(=O)[C@@H](C)NC(=O)C(=O)c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C 11412056 NKCPYDANZJUJNZ-LLVKDONJSA-N 410.396 2.331 0 40 HEAB COc1cc(CC(=O)N2[C@H]3CC[C@@H]2CC(O)(c2nccn2C)C3)cc(OC)c1OC 12114602 CCWMCMGRWSPSHL-XVQYUUQNSA-N 415.490 2.030 0 40 HEAB Cc1cc(O)n2nc([C@H]3CCCN3C(=O)Cn3nc(C)c4ccccc4c3=O)cc2n1 12154054 BBFMWVZUVQQOFR-GOSISDBHSA-N 418.457 2.125 0 40 HEAB O=C(CCn1cnc2ccccc2c1=O)N1CCC[C@H](c2nnc3ccccn23)C1 12321070 CXOXALPHBAJBSC-INIZCTEOSA-N 402.458 2.236 0 40 HEAB Cc1ccc(Nc2nc(N)nc(COC(=O)CCNC(=O)c3ccccc3)n2)cc1 12554718 XWFOKGCURQBMOR-UHFFFAOYSA-N 406.446 2.369 0 40 HEAB CCC(CC)[C@H](CNC(=O)CN1C(=O)CCOc2ccccc21)N1CCOCC1 12997811 OMOSOCMDLDGFDY-IBGZPJMESA-N 403.523 2.055 0 40 HEAB CCOc1ccc(C(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)cc1 13001207 UASSXSBFSABMSD-UHFFFAOYSA-N 404.488 2.036 0 40 HEAB CCN(CC(=O)Nc1sccc1C(N)=O)Cc1nc2cc(Cl)ccc2c(=O)[nH]1 13058200 BGNHLDUFKGIQSK-UHFFFAOYSA-N 419.894 2.198 0 40 HEAB COc1cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)cc(OC)c1 14670980 CBEXECBKPWYPKO-INIZCTEOSA-N 409.464 2.100 0 40 HEAB COc1ccc(-n2ccn(CC(=O)Nc3cc(Cl)ccc3OC)c(=O)c2=O)cc1 15675232 RFMAEBGLFPLDHE-UHFFFAOYSA-N 415.833 2.309 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3nccs3)c2c1 16046780 SOBRJXPXHDYKCJ-UHFFFAOYSA-N 406.489 2.267 0 40 HEAB CCOCCCNC(=S)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 16275351 WOHSIZTZAXXFHJ-UHFFFAOYSA-N 421.588 2.447 0 40 HEAB Cc1cc2nc([C@@H](O)[C@H](O)[C@H](O)[C@H](O)c3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C 18099864 YFQSCBVWSATFFE-YRPNKDGESA-N 410.474 2.162 0 40 HEAB Cc1ccccc1C(=O)N[C@H](c1ccccn1)[C@H]1CCCN(C(=O)Cn2cncn2)C1 19236799 RPDKDBKXPJYFQY-AVRDEDQJSA-N 418.501 2.391 0 40 HEAB CN(CCOc1ccc(F)cc1)C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 19659943 YWTPNARWFMTEIT-OAHLLOKOSA-N 414.433 2.487 0 40 HEAB COc1ccc(S(=O)(=O)N2CC[C@@H](c3ncncc3-c3noc(C)n3)C2)cc1 19693882 NLFMMTUPYKHOPC-CYBMUJFWSA-N 401.448 2.022 0 40 HEAB CNc1nc(C2CCNCC2)nc2c1CCN(CC(=O)N(C)C1CCCCC1)C2 19710904 ZPKKUQYFJHLVGW-UHFFFAOYSA-N 400.571 2.135 0 40 HEAB Cn1cnc2cc(C(=O)N3CCC4(CC3)NC(=O)N(Cc3ccccc3)C4=O)ccc21 19718423 LPWLOIUEDBOULY-UHFFFAOYSA-N 417.469 2.300 0 40 HEAB CN1CCN(C(=O)Cn2cc(C(=O)NC3CCCC3)ccc2=O)[C@@H](c2ccccc2)C1 19746303 ROQLGUMSJXGFPV-OAQYLSRUSA-N 422.529 2.036 0 40 HEAB CCOc1cccc(N(CC(=O)NCCOc2ccc(C)cc2)S(C)(=O)=O)c1 22401357 UMNRENZADBHWRF-UHFFFAOYSA-N 406.504 2.355 0 40 HEAB COc1cccc([C@@H](CNS(=O)(=O)c2ccc(F)cc2F)N2CCOCC2)c1 23108041 AFWKDLQHJRNAPI-GOSISDBHSA-N 412.458 2.325 0 40 HEAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1cccnc1-n1cccn1)C2=O 23171319 HFUNDVZAXFTLGB-QKKBWIMNSA-N 410.478 2.343 0 40 HEAB CCOC(=O)N1CCN(Cn2nc([C@H]3COc4ccccc4O3)oc2=S)CC1 25355313 LVTMHGPJLFHHMX-OAHLLOKOSA-N 406.464 2.450 0 40 HEAB COc1cccc([C@H](CNC(=O)c2ccc(N3CCOCC3)nc2)N2CCCC2)c1 27342911 STOBZEWSXXZLGV-NRFANRHFSA-N 410.518 2.494 0 40 HEAB CCS(=O)(=O)c1ncc(Br)c(C(=O)Oc2ccc(OC)cc2)n1 27583681 ZFYGLZQIOPWJIK-UHFFFAOYSA-N 401.238 2.261 0 40 HEAB CCOC(=O)c1c(C)oc2ncn(Cc3nc(N)nc(Nc4ccccc4)n3)c(=O)c12 31758417 NCKDCZSJSSVAFI-UHFFFAOYSA-N 421.417 2.034 0 40 HEAB CC(C)NS(=O)(=O)c1cccc(CNC(=O)c2cc3ccccc3oc2=O)c1 40069391 IAJOYOJODXQSPA-UHFFFAOYSA-N 400.456 2.410 0 40 HEAB O=C(Cn1cccc(S(=O)(=O)N2CCCCC2)c1=O)Nc1cccc(Cl)c1 49409030 GYGRSBMYGRUVQN-UHFFFAOYSA-N 409.895 2.315 0 40 HEAB Cc1cc(C)c(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c(C)c1NS(C)(=O)=O 55548577 UFKPTOVTPYHKCL-UHFFFAOYSA-N 412.489 2.482 0 40 HEAB COc1ccccc1N1CCN(C(=O)CSc2nc3cc(C)[nH]c3c(=O)[nH]2)CC1 57520824 GQJACOHSOHDBHT-UHFFFAOYSA-N 413.503 2.009 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCN(C(=O)Cc3ccccn3)CC2)c1C 58084965 RDQVHUVRHGYCLZ-UHFFFAOYSA-N 412.490 2.120 0 40 HEAB C[C@H]1CC(=O)NCCN1c1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3 71889443 KTYTZUOGFQRPIR-AWEZNQCLSA-N 415.563 2.117 0 40 HEAB COc1ccccc1CCNC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2ccccc21 72325145 IZJFJKBSVMGRBG-IBGZPJMESA-N 407.470 2.005 0 40 HEAB biogenic Cc1sc2nc(CN3CCOCC3)nc(N3CCN([C@@H]4CCOC4)CC3)c2c1C 89565263 SNWVXWMKZZEIRW-QGZVFWFLSA-N 417.579 2.051 0 40 HEAB COc1cc(C)c(NC(=O)[C@H]2Cc3ccccc3CN2S(C)(=O)=O)cc1OC 89570515 MNBKXQDIAOHUGS-QGZVFWFLSA-N 404.488 2.337 0 40 HEAB Cc1noc(-c2cccnc2N2CCC(NC(=O)[C@@H]3COc4ccccc4O3)CC2)n1 90591991 SZNOVQHBDONORB-IBGZPJMESA-N 421.457 2.365 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(c3cc(-n4cncn4)ncn3)C2)cc1 96105258 UXWLZVKKAIULOF-INIZCTEOSA-N 421.461 2.089 0 40 HEAB COc1ccc(S(=O)(=O)N2CCc3onc(COc4cccnc4)c3C2)cc1 96260085 JPHYEZYSWAJUGR-UHFFFAOYSA-N 401.444 2.404 0 40 HEAB CCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)C(C)C)s1 223072023 RBVQRABXMWPJQJ-UHFFFAOYSA-N 411.509 2.073 0 40 HEAB CCOC(=O)c1sc(NS(=O)(=O)c2cc(C(=O)OC)ccc2F)nc1C 223430690 FJICNQJAVBLJTM-UHFFFAOYSA-N 402.425 2.355 0 40 HEAB COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCCC(=O)OC 223717890 CBJKJDAYQACGMV-RBUKOAKNSA-N 402.520 2.455 0 40 HEAB O=C1CCc2cc(S(=O)(=O)NCc3cccnc3-c3cccnc3)cc3c2N1CC3 225643899 APXJRTOMMITLTA-UHFFFAOYSA-N 420.494 2.457 0 40 HEAB Cc1nc2ccc(C(=O)N3CCC[C@@H](CC(=O)N(C)Cc4nonc4C)C3)cc2[nH]1 257262806 LMZZGEIQFKJXKX-HNNXBMFYSA-N 410.478 2.464 0 40 HEAB CN1CCN(C(=O)c2ccnn2C)C[C@H]1c1nnn2cc(-c3cccc(F)c3)ccc12 306123648 ASYBAFCUQWDARO-FQEVSTJZSA-N 419.464 2.398 0 40 HEAB CCn1cc(CN2C[C@H]3Cn4c(nnc4C(=O)Nc4ccc(OC)cc4)C[C@H]3C2)cn1 306141002 VIOAYHMBZPQWRT-IRXDYDNUSA-N 421.505 2.060 0 40 HEAB CC(C)[C@@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408657959 KHHHIOZVEALRMV-KMNYTQEUSA-N 416.449 2.363 0 40 HEAB C[C@H]1c2nc(C(=O)NCc3ccco3)cn2CCN1C(=O)[C@H]1Cc2ccccc2O1 585096355 JVOPHCXLRMPLJW-IFXJQAMLSA-N 406.442 2.313 0 40 HEAB O=C(CCc1ccccc1)N1CC[C@@H](O)[C@](O)(CNCCc2ccccc2Cl)C1 585285872 NJMAMPFYIUVFSK-GGAORHGYSA-N 416.949 2.429 0 40 HEAB O=C(COc1ccc(CN2C[C@@H](O)[C@H](Oc3cccc(F)c3)C2)cc1)N1CCCC1 1615068863 WOPKHMQQBKZNFV-FGZHOGPDSA-N 414.477 2.451 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1C[C@@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@H]2C1 1888864456 WNGBVLRTRNMADI-STQMWFEESA-N 416.425 2.462 0 40 HEAB Cc1cc(N2CCN(c3ccc(=O)n(Cc4ccccc4)n3)CC2)n2nc(C)cc2n1 2087051396 YULQNPNIOIJYBZ-UHFFFAOYSA-N 415.501 2.278 0 40 HEAB COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(OCC(=O)O)cc2)cc1 814162 UBYWQACALJOMCR-LJQANCHMSA-N 411.414 2.425 0 40 HEAB O=C1NC(=O)[C@](CCCC[C@@]2(c3ccccc3)NC(=O)NC2=O)(c2ccccc2)N1 2273542 HIWCSJQVHKVCJA-VXKWHMMOSA-N 406.442 2.017 0 40 HEAB Cc1sc2ncnc(N3CCC(C(=O)OCC(=O)N4CCCC4=O)CC3)c2c1C 3334638 ULYUINXHMUFDLB-UHFFFAOYSA-N 416.503 2.217 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1 3361990 BSUHQFVGYSKBCS-UHFFFAOYSA-N 418.833 2.428 0 40 HEAB CCOCCn1c(=O)c2c(nc3n2CCCN3c2cccc(Cl)c2)n(C)c1=O 4249377 HDPZUCHNFHOWRX-UHFFFAOYSA-N 403.870 2.128 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(C(=O)c3ccco3)CC2)c1 4976211 KCKRKUMPQYZPKF-UHFFFAOYSA-N 414.414 2.344 0 40 HEAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(F)cc1 5466877 ABTFZLKYQJMJNN-UHFFFAOYSA-N 406.479 2.096 0 40 HEAB CC(C)NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1 6388663 TVMLEROIZBOQSQ-FMIVXFBMSA-N 408.520 2.332 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)N1CCc2ccccc21 6598765 DFBSNMHGMMTNET-FQEVSTJZSA-N 416.499 2.122 0 40 HEAB CC(C)[C@@H](NC(=O)c1cccs1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 7131340 HKTLAOWZZSFHND-MRXNPFEDSA-N 409.533 2.392 0 40 HEAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)N1CCN(c2ncccn2)CC1 7684369 OAVLELOSLDBVOQ-IBGZPJMESA-N 423.517 2.124 0 40 HEAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(=O)n2cc(C)ccc2n1 7734680 HZUNWMCOWLFYIH-FQEVSTJZSA-N 418.453 2.275 0 40 HEAB CN(C)c1ccc(N2C(=S)N(Cc3ccccc3)[C@H]3[C@H]4OC(=O)[C@H](C[C@H]4O)[C@H]32)cc1 8253734 WCNBTHMDIYYMPR-ONUIULTDSA-N 423.538 2.403 0 40 HEAB biogenic,in-vitro C[C@H](NC(=O)Cn1nnc(COc2ccccc2)n1)c1ccc(-n2ccnc2)cc1 8719950 ADZJOAWNUHVQBK-INIZCTEOSA-N 403.446 2.315 0 40 HEAB Cc1[nH]c(=O)[nH]c(=O)c1CSc1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)o1 9499266 GBLDXFGWDFLXFP-NSHDSACASA-N 409.468 2.119 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOC)Cc2ccccc2)cc1C 10301503 SWYDLTFUNALGGZ-UHFFFAOYSA-N 420.531 2.347 0 40 HEAB O[C@H](CNC[C@@H](O)[C@@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 11681534 KOHIRBRYDXPAMZ-UBBRYJJRSA-N 405.441 2.364 0 40 HEAB fda Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCCc2ccccc21 12236082 DDTVMAULMSVYOC-INIZCTEOSA-N 409.533 2.001 0 40 HEAB Cc1nc2ccccc2n1CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12548368 OMRFYYTUYIBMCZ-UHFFFAOYSA-N 412.515 2.019 0 40 HEAB Cc1ccccc1Nc1nc(N)nc(COC(=O)CCNC(=O)c2ccccc2)n1 12557708 SEHWUKXSOAAKSC-UHFFFAOYSA-N 406.446 2.369 0 40 HEAB NS(=O)(=O)c1ccc(C(=O)O[C@@H](C(=O)N2CCCCC2)c2ccccc2)cc1 12939076 VCYNOTVNNVVPMB-GOSISDBHSA-N 402.472 2.245 0 40 HEAB CCn1cc(C(=O)N2CCN(c3ccccn3)CC2)c(=O)c2cc3c(cc21)OCO3 13721099 IGMSWOBIBBALIX-UHFFFAOYSA-N 406.442 2.108 0 40 HEAB O=S1(=O)CC[C@H](Cc2nnc(SC[C@H]3CN(Cc4ccccc4)CCO3)o2)C1 14200798 AAWQWFCPUUHAOD-IAGOWNOFSA-N 423.560 2.040 0 40 HEAB CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)ccc21 15359099 WEBOPFTYPZZBPF-ZDUSSCGKSA-N 422.528 2.039 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1ccc(C)cc1 15637943 AHRZMNDVYMVATJ-UHFFFAOYSA-N 403.504 2.192 0 40 HEAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=CC=NN2[C@H]3C(=O)c2ccccc2)cc1 18038316 HQFCQSBECMNRGL-IVAOSVALSA-N 413.433 2.486 0 40 HEAB CCc1nc(C)cc(N2CCN(C(=O)[C@@H](C)N3C(=O)[C@@H](C)Oc4ccccc43)CC2)n1 19523121 KQAAZZYVRODMKC-IAGOWNOFSA-N 423.517 2.199 0 40 HEAB CN1C(=O)COc2ccc(NC(=O)CC[C@@H]3NC(=O)N(C4CCCCC4)C3=O)cc21 19590979 AJIUZGBSDLSLMR-HNNXBMFYSA-N 414.462 2.014 0 40 HEAB CCN1CCN(CC(=O)N(CCc2ccc(OC)cc2)CC2CCN(C)CC2)CC1 19773462 VVHFMMKHOZMSAI-UHFFFAOYSA-N 416.610 2.046 0 40 HEAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)N2CCOCC2)cc1 22233690 FAJDMFNRLRECEJ-UHFFFAOYSA-N 422.478 2.030 0 40 HEAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2c(C)nn(C)c2Cl)CC1 22324284 UFQAKLLDBDXNKO-UHFFFAOYSA-N 403.914 2.395 0 40 HEAB COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[nH]c(=O)c32)cc1 22610129 HEZJLYMLPBEIHX-OAHLLOKOSA-N 411.462 2.079 0 40 HEAB CCCNC(=O)CN1CCN(C[C@H](O)Cn2c3ccccc3c3ccccc32)CC1 25230767 WTTZYINTBIIMSK-IBGZPJMESA-N 408.546 2.299 0 40 HEAB O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(Cc3cccs3)CC2)cc1 30497255 RJTNUBHJUYTNIQ-UHFFFAOYSA-N 405.545 2.381 0 40 HEAB Cc1ccc(NC(=O)Cn2cccc3c(=O)n(Cc4cccnc4)c(=O)nc2-3)c(C)c1 32615733 CIJZVSSEBMHMDS-UHFFFAOYSA-N 415.453 2.209 0 40 HEAB CC(C)(C)NS(=O)(=O)c1cc(C(=O)NC2(C(N)=O)CCCCC2)ccc1Cl 40117565 NJOXFFMDFHUGBG-UHFFFAOYSA-N 415.943 2.335 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCN(Cc3cnn(-c4ccccc4)n3)CC2)cc1 40119896 ZRLDSTHTUBINFA-UHFFFAOYSA-N 411.531 2.472 0 40 HEAB NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 43727026 VMBKIMCBAZTGFJ-MHORFTMASA-N 411.820 2.480 0 40 HEAB Cc1cccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)c1 44791163 LHWJHOWILFNRSC-UHFFFAOYSA-N 401.532 2.105 0 40 HEAB COc1ccc(NS(=O)(=O)c2cc(C(=O)O)c(Br)cc2F)cn1 48361593 HKPWOSJMNHHEOW-UHFFFAOYSA-N 405.201 2.491 0 40 HEAB CNC(=O)CSc1cnn(CC(=O)Nc2cccc(Cl)c2C)c(=O)c1Cl 49401110 HGAGRQOPLWFSNQ-UHFFFAOYSA-N 415.302 2.335 0 40 HEAB CCn1nc(C)c(NC(=O)CN2CC[C@]3(CCC2=O)NC(=O)c2ccccc2N3)c1C 72325921 YFKRMBCYLVKKER-QFIPXVFZSA-N 424.505 2.023 0 40 HEAB CCCc1nn(CC(=O)NC[C@@H]2CCCN2CC)c(=O)c2cc3ccsc3n12 72335266 QMMCXOVHOOJYIW-HNNXBMFYSA-N 401.536 2.264 0 40 HEAB CN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2cnc[nH]2)[C@H]1c1ccc2c(c1)OCO2 95479311 XGZDHMMIQOFUER-NHCUHLMSSA-N 418.453 2.408 0 40 HEAB CN1CCN(Cc2ccccc2)C2(CCN(C(=O)COc3ccccc3)CC2)C1=O 96230328 NZEONBXLYBFAPJ-UHFFFAOYSA-N 407.514 2.401 0 40 HEAB CC(C)COc1ccc(NC(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cn1 97135440 RSMBSJHZIMZMTJ-DLBZAZTESA-N 411.524 2.316 0 40 HEAB COc1ccnc2c(NC(=O)CN3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)cccc12 100466675 UETAZHOWMUFROH-AVDAVMGUSA-N 403.438 2.235 0 40 HEAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)[C@H]1C[C@H]2CC[C@H]1C2 103242839 JIRQRODZGVGFKO-NHAYFPRASA-N 405.564 2.177 0 40 HEAB COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 105661796 DZOOMBZZZOKXKM-COXVUDFISA-N 410.492 2.148 0 40 HEAB CCN1C(=O)[C@H]2[C@H](C1=O)[C@@](Cc1ccc(O)cc1)(C(=O)OC)N[C@H]2c1ccccc1C 245229665 CSISWKHZIPHEHU-VKDGWMQASA-N 422.481 2.121 0 40 HEAB CC(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@H](O)[C@@H](N(C)C(=O)CC2CCCC2)C1 257249447 JIKLFOXKEVQEFO-NEUULRRLSA-N 416.562 2.374 0 40 HEAB Cc1nc(CN2CC3(CCN(C)CC3)COc3ncccc3S2(=O)=O)cs1 306145023 ZVIRUISLVVLEPT-UHFFFAOYSA-N 408.549 2.142 0 40 HEAB COC(=O)c1ccccc1NC(=O)CNC(=O)C(=O)Nc1cc(Cl)cc(Cl)c1 408553878 QXRYPRYNCZEDLM-UHFFFAOYSA-N 424.240 2.473 0 40 HEAB COc1ccc2c(c1)OC[C@@H]([C@]1(O)C(=O)Nc3ccc(Br)cc31)C2=O 408566348 NRPLVVIYPDCVLW-ACJLOTCBSA-N 404.216 2.489 0 40 HEAB CCc1ccc(CNC(=O)c2ccccc2NC(=O)C(=O)NCCCN(C)C)cc1 408710337 XVRMJBFRKAYEFZ-UHFFFAOYSA-N 410.518 2.185 0 40 HEAB CC(=O)N1CCc2ccc(S(=O)(=O)N3CCOC[C@@H]3c3ccc(C)o3)cc2CC1 556360071 BYJINWDRJOVCAB-HXUWFJFHSA-N 418.515 2.297 0 40 HEAB O=C(NC1CCN([C@@H]2CCS(=O)(=O)C2)CC1)c1ccccc1SC(F)F 575606017 CILFWZVEGIWAGJ-CYBMUJFWSA-N 404.504 2.383 0 40 HEAB CC(C)NC(=O)c1cnn2c1C[C@@H](CNC(=O)CCc1nc(C(C)(C)C)no1)CC2 578792780 NNXIQQMBRHQBMQ-AWEZNQCLSA-N 416.526 2.013 0 40 HEAB O=C(c1ccccc1F)N1C[C@@H]2COCCN2C2(CN(Cc3ccccc3F)C2)C1 604381642 IWQPHOPZWOCCMA-GOSISDBHSA-N 413.468 2.376 0 40 HEAB biogenic,in-vitro COc1ccc(CN2CCN(Cn3ncc4ccccc4c3=O)CC2)c(OC)c1OC 604419645 MVGDNJWRVSJIQX-UHFFFAOYSA-N 424.501 2.198 0 40 HEAB CNc1cc(N2CCC[C@H]2Cn2c(C)nnc2N2CCN(C(C)(C)C)CC2)ncn1 1503831413 QCILCVHNMPOCIZ-KRWDZBQOSA-N 413.574 2.008 0 40 HEAB O=C(Cn1nc2n(c1=O)C(=O)N(c1ccc(Cl)cc1)C2)NCc1ccc(F)cc1 1547201124 LJIBCUJALYAMCD-UHFFFAOYSA-N 415.812 2.142 0 40 HEAB O=C(c1ccc(N2CCOCC2)cc1)N1CCC(COc2ccc3nccn3n2)CC1 1888910379 UFXGJCPWDNPOLH-UHFFFAOYSA-N 421.501 2.497 0 40 HEAB CC(C)n1c(N2C[C@@H]3CN(S(=O)(=O)c4nccn4C)C[C@H]3C2)nc2ccccc21 1888913401 NGBDBSSIUVDNMF-HZPDHXFCSA-N 414.535 2.108 0 40 HEAB CS(=O)(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)CC1 805041 WQNAWOUGIHKUGJ-UHFFFAOYSA-N 423.922 2.439 0 40 HEAB O=C(NCCCOC(=O)[C@H]1COc2ccccc2O1)c1cc2ccccc2oc1=O 1810675 NXLBLTAJBGAEHD-LJQANCHMSA-N 409.394 2.296 0 40 HEAB Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21 2343143 JYDXSXWRUCTXIG-UHFFFAOYSA-N 407.879 2.296 0 40 HEAB O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 2647201 CYGBGPQPDVYPJR-UHFFFAOYSA-N 422.489 2.475 0 40 HEAB C[C@@H](OC(=O)CN1C(=O)NC(C)(C)C1=O)C(=O)Nc1cccc(Cl)c1Cl 3258419 YZORFIBMUPDFQK-MRVPVSSYSA-N 402.234 2.194 0 40 HEAB COc1ccc(NC(=O)N[C@H]2CO[C@@H]3[C@@H](n4cc(-c5ccccc5)nn4)CO[C@H]23)cc1 4260969 KFTXADMONLXINX-UWHLTILDSA-N 421.457 2.483 0 40 HEAB biogenic,in-vitro COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1 6047835 KUSWGKSEPKHZKW-KRWDZBQOSA-N 410.426 2.004 0 40 HEAB COc1cc(OC)c(NC(=O)Cn2c(=O)n(C)c(=O)c3sccc32)cc1Cl 6679664 FHUNFDNHRHNVOX-UHFFFAOYSA-N 409.851 2.071 0 40 HEAB Cc1nc(Cc2nnc(SCC(=O)N3CCN(c4ccccn4)CC3)o2)cs1 7022034 LNAYBXPXDAADPU-UHFFFAOYSA-N 416.532 2.261 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)cc1 7082056 TYSVKLCJGTXWKT-GOSISDBHSA-N 402.472 2.114 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2cccnc2SC(F)F)NC(=O)N[C@H]1CC 7284532 WSHABIMFKKDBIM-JTQLQIEISA-N 415.418 2.462 0 40 HEAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc1C 7575832 SATRZNXBNXDFCG-GBXCKJPGSA-N 421.497 2.394 0 40 HEAB CC(C)[C@H](NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O)c1ccc2c(c1)OCCO2 8124917 YHZYXCLHWRPKJI-NRFANRHFSA-N 423.469 2.365 0 40 HEAB COCCn1c(C)cc(C(=O)CN2C(=O)C(=O)N(CCc3cccs3)C2=O)c1C 8272379 BZJSFEUJWDDQOF-UHFFFAOYSA-N 417.487 2.029 0 40 HEAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O 8861165 BXHOVGJKUDGWSB-IBGZPJMESA-N 424.423 2.075 0 40 HEAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NC1CCCCCC1 9217088 ZFSARKWHGFOZNZ-UHFFFAOYSA-N 421.563 2.139 0 40 HEAB Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCNc1ccc(Cl)cc1 10049559 IHIVZWZYMQMZKS-UHFFFAOYSA-N 400.870 2.150 0 40 HEAB NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(CCc3ccccc3)CC2)cc1 10680735 QBICCQTXCLTTDC-UHFFFAOYSA-N 408.545 2.368 0 40 HEAB C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)Nc3ccc(C(N)=O)cc3)c(Cl)c2)C1=O 12006068 PXRVVRZUHYVNAZ-JTQLQIEISA-N 421.862 2.004 0 40 HEAB COc1ccccc1[C@@H](NC(=O)Cc1ccc(S(C)(=O)=O)cc1)c1nccn1C 12114913 WRPKRPICUZOKNL-HXUWFJFHSA-N 413.499 2.281 0 40 HEAB CCCS(=O)(=O)N1CCN(c2nc3sc4c(c3c(=O)n2CC)CCCC4)CC1 12408420 FYKDDMACLRGGSO-UHFFFAOYSA-N 424.592 2.219 0 40 HEAB CCOC(=O)C1=C(C)N([C@@H]2CCS(=O)(=O)C2)C(=O)N[C@@H]1c1ccccc1Cl 12856330 OWLRNCWLMHYAOI-MLGOLLRUSA-N 412.895 2.431 0 40 HEAB COc1ccc(-c2coc3cc(OCC(=O)N4CCN(C=O)CC4)ccc3c2=O)cc1 13684235 CIAWLEJEDDQDER-UHFFFAOYSA-N 422.437 2.148 0 40 HEAB biogenic O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccccc1N1CCCC1=O 14129136 VRBYOKVPYCYJIP-UHFFFAOYSA-N 420.469 2.309 0 40 HEAB CNC(=O)c1ccc(S(=O)(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)cc1 14207862 FLYFJEMRRFYNCG-UHFFFAOYSA-N 416.503 2.021 0 40 HEAB CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(F)c(F)c3F)c2)CC1 15003033 YMDRMGNNNQNDLO-UHFFFAOYSA-N 413.421 2.292 0 40 HEAB O=C(Nc1cccc(F)c1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C[C@]23C=C[C@H]1O3 15905621 WZFTUHXVMMWYQJ-ITBLURSFSA-N 408.385 2.480 0 40 HEAB C[C@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16022221 SXVOGORCJGPMFL-LDVYWZEYSA-N 409.873 2.323 0 40 HEAB O=C(NCCO)/C(=C/C=C\c1ccccc1)NC(=O)c1ccc(Br)o1 16184156 YHXKJEHOJOHKDQ-STIUHYITSA-N 405.248 2.478 0 40 HEAB Cc1cc(C(=O)OCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)c(C)n1C1CC1 16695213 OPWFGVBEPVQFHE-QGZVFWFLSA-N 410.536 2.268 0 40 HEAB O=C(CNS(=O)(=O)Cc1ccccc1Cl)N1CCO[C@H](c2ccccc2)C1 16847605 CBSDPKVQGXKJOB-SFHVURJKSA-N 408.907 2.360 0 40 HEAB COC(=O)c1ccc2c(=O)n(CCN3CCN(c4ccccc4)CC3)c(S)nc2c1 16942387 ZGJCACXIPKJIAO-UHFFFAOYSA-N 424.526 2.294 0 40 HEAB Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)no1 18244957 KNVAISCCUKLPIG-HOTGVXAUSA-N 409.398 2.234 0 40 HEAB CC(C)C(=O)N1Cc2cn(C)nc2[C@H](C(=O)NCCc2c[nH]c3ccc(F)cc23)C1 19701254 WYMYCDIJQZFMIW-GOSISDBHSA-N 411.481 2.481 0 40 HEAB CSCC[C@@H]1N[C@@]2(C(=O)Nc3c(C)cccc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12 20611650 FRCWUYJLWKGFRZ-DVSDUFGPSA-N 413.543 2.411 0 40 HEAB biogenic CCOC(=O)Nc1cccc(C(=O)OCC2=C(C(=O)OCC)[C@H](CC)NC(=O)N2)c1 21997958 JYDLCGOIAGZRBU-AWEZNQCLSA-N 419.434 2.320 0 40 HEAB COc1ccc(C(=O)NCCc2ccc(S(=O)(=O)NC(C)C)cc2)cc1OC 22226878 VIFFDTJLGYQRGE-UHFFFAOYSA-N 406.504 2.363 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)N[C@H](c1cccc(OC)c1)c1nccn1C 22413143 VTJGNSIMNPJUEM-OAHLLOKOSA-N 421.500 2.345 0 40 HEAB C[C@]12CCC(=O)N1[C@H](C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc1)CS2 23080220 PERGWUAPHQLKPX-LPHOPBHVSA-N 423.560 2.254 0 40 HEAB COc1ccccc1CCNC(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O 23443212 PIZBWRLYMTXXSO-QRQCRPRQSA-N 401.507 2.491 0 40 HEAB COc1ccc(NC(=O)[C@H](C)OC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 23653561 FJRBMXPRHPHNFX-GJGORFQUSA-N 417.462 2.066 0 40 HEAB C[C@@H](c1nc(Cc2ccccc2)no1)N1CCN(c2ncnc3c2cnn3C)CC1 25576421 UMZZCVIQOPLRST-HNNXBMFYSA-N 404.478 2.220 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(C)c(S(N)(=O)=O)c1 26902661 ROWODUGVWFMOTN-ACJLOTCBSA-N 403.504 2.426 0 40 HEAB CCCn1c(CCC(=O)Nc2ccc(C)cn2)nc2cc(S(N)(=O)=O)ccc21 27643138 FZFPNLIEHGDISW-UHFFFAOYSA-N 401.492 2.368 0 40 HEAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCCNC(=O)c1ccccc1 30804150 WWFPSLOHOWUAEQ-UHFFFAOYSA-N 401.772 2.067 0 40 HEAB Cc1cc(C)n2nc(C(=O)NCCN3C(=O)S/C(=C/c4ccccc4)C3=O)nc2n1 33467036 IGEOBLCWKHHKOA-RVDMUPIBSA-N 422.470 2.207 0 40 HEAB CC(C)(C)OC(=O)N1CCN([C@@H](C(=O)O)c2cn(CC(=O)O)c3ccccc23)CC1 36352554 XFRJSUWKTPUSQU-GOSISDBHSA-N 417.462 2.404 0 40 HEAB CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2nc(C)c(C(=O)OCC)s2)C1 40129527 ZUQOECHUHVFVBF-LBPRGKRZSA-N 403.526 2.019 0 40 HEAB O=C(c1ccccc1)C1CCN(C(=O)NC[C@H]([C@@H]2CCOC2)N2CCOCC2)CC1 69950139 CYMCRIKGZFPMHE-NHCUHLMSSA-N 415.534 2.028 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@H](C3OCCO3)C2)cc1Br 69952074 WGDIOFLHBVFWKX-NSHDSACASA-N 406.298 2.231 0 40 HEAB O=C(CCS(=O)(=O)c1ccccc1)NC[C@](O)(c1ccccc1)C(F)(F)F 70762460 ULLGAPSWKAETFN-KRWDZBQOSA-N 401.406 2.417 0 40 HEAB COC[C@H](C)NC(=O)CN1CCC(c2cccc(Nc3nnc(C)s3)n2)CC1 72376169 LCLPCPAGGNEQKC-ZDUSSCGKSA-N 404.540 2.316 0 40 HEAB Cn1c(CN2CCCCCC2)cc(=O)c(O)c1CN1CCN(c2ccccn2)CC1 79464798 AAGHMISKDABIAB-UHFFFAOYSA-N 411.550 2.184 0 40 HEAB O=C(NC[C@H]1CN(Cc2ccccc2)CCO1)[C@H]1CCCN1C(=O)Cc1ccccc1 84525649 MRERXEOZXHUYKA-XZOQPEGZSA-N 421.541 2.237 0 40 HEAB CCN1CCN(CC(=O)Nc2ccc3c(c2)C(=O)N(C)c2cccnc2S3)CC1 96224098 GAYNFMHECWDWCP-UHFFFAOYSA-N 411.531 2.399 0 40 HEAB NS(=O)(=O)c1ccc(N2CCN(Cc3csc(Br)c3)CC2)cc1 97357026 XIAULKNCDXMWLW-UHFFFAOYSA-N 416.366 2.480 0 40 HEAB C[C@@H]1C[C@@H](C)CN(c2nnc(S[C@H](C)C(=O)NC(N)=O)n2Cc2ccco2)C1 103967911 LKTVZYBHLYPMII-JHJVBQTASA-N 406.512 2.077 0 40 HEAB Cc1nn(C)c(=O)c(-c2nnn(CC(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)n2)c1C 104020038 OMBZURZNFFPLMG-UHOFOFEASA-N 402.499 2.055 0 40 HEAB COc1ccccc1OC[C@@H](C)NC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1 223039458 XCGCFIHTUPBSEZ-OAHLLOKOSA-N 422.503 2.054 0 40 HEAB CC(=O)Nc1cc(C(=O)NCc2cccc([C@@H]3NC(=O)N[C@H]4OCCC[C@H]43)c2)ccn1 257300692 RVIDYOJKKFKXBV-CUWPLCDZSA-N 423.473 2.077 0 40 HEAB COc1cccc(CN2CC[C@@]3(CCn4c3nn(Cc3cccs3)c(=O)c4=O)C2)c1 306136861 QFFQAUZELUTHQM-JOCHJYFZSA-N 424.526 2.071 0 40 HEAB O=C(N[C@H]1c2ncnn2CC[C@@]12CCN(C(=O)Cc1ccco1)C2)c1ccccc1 306136883 QFQAKRARUJYUQC-SIKLNZKXSA-N 405.458 2.207 0 40 HEAB CCn1cc(C(=O)N2CCCCCc3ccccc3OC[C@@H](O)[C@@H](O)CC2)cn1 1615161229 MGPLQHYQHGOZMN-VQTJNVASSA-N 401.507 2.263 0 40 HEAB FC(F)(F)c1nnc2ccc(N3CC[C@H](COc4cc5c(nn4)CCC5)C3)nn12 1888906704 USNJYMQYRMJDBH-NSHDSACASA-N 405.384 2.327 0 40 HEAB Cc1cc2c(N3CCC(N(C)C4=NS(=O)(=O)c5ccccc54)CC3)nccn2n1 1888987359 RCSWGEDACJLALY-UHFFFAOYSA-N 410.503 2.087 0 40 HEAB COc1ncc(CN2CCO[C@@]3(CO[C@H](C(=O)NCc4ccccc4)C3)C2)cc1C 2056226588 VPBAFBVNLQCDLU-NZQKXSOJSA-N 411.502 2.075 0 40 HEAB O=C(NCCc1c[nH]c2ccccc12)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1088012 MBIAIICLFNOPGS-UHFFFAOYSA-N 413.499 2.161 0 40 HEAB O=C(COC(=O)C[C@@H]1Sc2ccccc2NC1=O)NC(=O)NC1CCCCC1 3362233 SESMWYBOBPZOCL-HNNXBMFYSA-N 405.476 2.191 0 40 HEAB CCCCCOc1ccc(/C=c2/sc3nc(=O)c(C)nn3c2=O)cc1OCC 4994477 IPTIOYIGDVSXSK-SFQUDFHCSA-N 401.488 2.335 0 40 HEAB CCOc1ccc(C(=O)COC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1 5040746 MCJWIVBYYRBWBD-QKKBWIMNSA-N 402.447 2.312 0 40 HEAB Cn1c(=O)c2c(nc(OCc3ccco3)n2Cc2ccc(Cl)cc2)n(C)c1=O 6161097 KRWUNTBGZFAHPD-UHFFFAOYSA-N 400.822 2.307 0 40 HEAB CCOc1ccccc1C(=O)NCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1 6510499 PVNBZXBQSLZOIZ-UHFFFAOYSA-N 419.503 2.013 0 40 HEAB Cc1ccc2nc(COC(=O)CCC(=O)N3CCC(c4ccccc4)=N3)cc(=O)n2c1 7442401 ZDPSCCCHFSSOJE-UHFFFAOYSA-N 418.453 2.463 0 40 HEAB O=S1(=O)CC[C@@H](n2nc(-c3ccco3)cc2NS(=O)(=O)c2ccccc2)C1 11795950 IBZPQLIWLLANJM-CYBMUJFWSA-N 407.473 2.304 0 40 HEAB CCn1c(=O)n(CC(=O)c2ccc(C)c(C)c2)c2c(C(N)=O)nc(-c3ccco3)nc21 12276816 CZVNKPPQEZIUTA-UHFFFAOYSA-N 419.441 2.472 0 40 HEAB COc1ccc2c(C)c(CCC(=O)N3CCC[C@@H](C(=O)O)C3)c(=O)oc2c1OC 12296445 UDNBOGAVOJUEIM-CYBMUJFWSA-N 403.431 2.374 0 40 HEAB biogenic O=C(NCCCN1CCCC1=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 12521025 XRHUIUVCBPKJMZ-UHFFFAOYSA-N 401.488 2.230 0 40 HEAB CC(C)CNC(=O)NC(=O)[C@H](C)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 12774070 AUGIZPYZGKYXKE-HNNXBMFYSA-N 417.506 2.223 0 40 HEAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2cnc3ccccn3c2=O)CC1 12775017 NZHFPMXNEQCQRX-UHFFFAOYSA-N 419.437 2.201 0 40 HEAB O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2ccc(C(F)(F)F)cn12 12852811 SUHTVJOGJQRYCL-UHFFFAOYSA-N 412.416 2.386 0 40 HEAB CCN(c1ccc(OCC(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccccc1 13585012 WSOCHOHQLXKYMV-UHFFFAOYSA-N 404.488 2.139 0 40 HEAB COc1cccc(NC(=O)C2CCN(C(=O)Cc3n[nH]c(=O)c4ccccc34)CC2)c1 13729790 SDVZBXQGNMHGIK-UHFFFAOYSA-N 420.469 2.352 0 40 HEAB COC(=O)[C@@H]1Cc2ncn(C(C)C)c2CN1S(=O)(=O)c1cccc2cccnc12 15676498 CYXULXIVGYQOAY-INIZCTEOSA-N 414.487 2.301 0 40 HEAB biogenic,in-vitro CCOc1ccc(-n2c(=O)[nH]c(O)c([C@H]3NCCc4c3[nH]c3ccccc43)c2=O)cc1 17015141 NXVINTHIBRDKNQ-HXUWFJFHSA-N 418.453 2.347 0 40 HEAB biogenic C[C@@H](NC(=O)c1ccccc1F)C(=O)N1CCC(O)(Cn2ccc3ncccc32)CC1 19077796 PHBSOUYJNSJCBI-MRXNPFEDSA-N 424.476 2.347 0 40 HEAB COc1ccc(C2=N[C@]3(c4c[nH]c5ccccc45)C(=O)N(C)C(=O)N(C)C3=NN2)cc1 19703369 KLJVCKUFWMTTSL-QFIPXVFZSA-N 416.441 2.259 0 40 HEAB biogenic CN(Cc1cc(N(C)C)nc([C@H]2CCCNC2)n1)C(=O)c1ccc2c(c1)OCCO2 19709673 FIRTYAJKPQDNJT-INIZCTEOSA-N 411.506 2.053 0 40 HEAB Cc1cnc(C(=O)N2CCCC[C@@H]2C2CCN(C(=O)c3snnc3C)CC2)cn1 19746578 DEVQULVANRJAJO-QGZVFWFLSA-N 414.535 2.492 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc(F)cc2)cc1C(=O)N1CCOCC1 22522373 HQNLWNJDLDHZDS-CQSZACIVSA-N 422.478 2.346 0 40 HEAB Cc1noc(C)c1C(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 23078152 VWNCBIPTJAPBEV-UHFFFAOYSA-N 411.462 2.075 0 40 HEAB Cc1cccc(-c2nn(CN3CCN(CC(=O)NCC(C)C)CC3)c(=S)n2C)c1 23258128 IUIQPSUWUWNWNW-UHFFFAOYSA-N 416.595 2.274 0 40 HEAB CCOC(=O)c1ccc(Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)o1 27915101 MVHSKPPIAWMYNY-UHFFFAOYSA-N 420.443 2.197 0 40 HEAB COc1ccc([C@@H](NC(=O)[C@@H]2CCCN(c3cnccn3)C2)c2nccn2C)cc1 32777816 JMCFZAFAILXYKC-YLJYHZDGSA-N 406.490 2.341 0 40 HEAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[C@H](O)COC[C@@H]1CCCO1 34872010 QNPZHTCTRWGUDI-AWRGLXIESA-N 424.497 2.233 0 40 HEAB O=C(CCc1csc(NC(=O)c2ccc[nH]c2=O)n1)NCc1nc2ccccc2[nH]1 38488190 MSPOUGTWYUDDHG-UHFFFAOYSA-N 422.470 2.209 0 40 HEAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1cc(F)ccc1OC 39986341 CJHUVVPPUVXJQS-UHFFFAOYSA-N 424.450 2.255 0 40 HEAB Cc1c(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)oc2c1C(=O)CCC2 40128279 AEDDSDWKUUVGLU-UHFFFAOYSA-N 418.471 2.380 0 40 HEAB O=C(NCc1cc(Br)cs1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 47040788 NDQLGVFBWLCLTF-ZDUSSCGKSA-N 402.314 2.043 0 40 HEAB O=C1CN(CCc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 55408490 CFJILRTYGXTRLD-RBUKOAKNSA-N 404.919 2.397 0 40 HEAB CCn1c(C2CC2)nnc1S(=O)(=O)CC(=O)N(C)[C@@H]1CCCc2ccccc21 58157174 NDJNVLBWYQFAGN-QGZVFWFLSA-N 402.520 2.485 0 40 HEAB COc1cccc([C@@H](C)NC(=O)Cn2ccn(-c3cc(F)ccc3C)c(=O)c2=O)c1 67320523 MRTGZGMVBADFSF-OAHLLOKOSA-N 411.433 2.333 0 40 HEAB COc1ccccc1-n1nnc(C(=O)NCCCn2cccn2)c1-c1ccccn1 77199927 DOUYKDOXSLAQIJ-UHFFFAOYSA-N 403.446 2.355 0 40 HEAB COc1ccc([C@@H](CO)N(C)C(=O)Nc2ccc(OC)c(-n3nnnc3C)c2)cc1 84297343 UHZYKELOTPZCIA-GOSISDBHSA-N 412.450 2.185 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)N2CCC(CSc3nccn3C)CC2)cc1 90608247 CDQKWHHALOWELR-UHFFFAOYSA-N 409.533 2.400 0 40 HEAB Cc1nc(CN2CCN(C)C3(CCN(C(=O)c4cccs4)CC3)C2=O)cs1 96050114 UQSMSBNXCYFRMU-UHFFFAOYSA-N 404.561 2.462 0 40 HEAB C[C@@H]1C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(N4CCCS4(=O)=O)c3)cc21 103259633 RLOWYYOHJQQTTE-LBPRGKRZSA-N 421.500 2.083 0 40 HEAB C[C@H](NC(=O)[C@H](C)N1CCN([C@H](C)C(=O)N2CCCCC2)CC1)c1ccc(F)cc1 107152816 GAFSQYNYZSVIKB-GBESFXJTSA-N 418.557 2.410 0 40 HEAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCCCCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 169690681 UJZZXCPUMDIVQI-KKVRMWHZSA-N 408.498 2.161 0 40 HEAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(OCC)c2)C1=O 205670308 MHIHYJFZSDHYOZ-RIYZIHGNSA-N 409.416 2.148 0 40 HEAB O=S(=O)(Nc1cnn(C[C@@H]2COc3ccccc3O2)c1)c1ccc2c(c1)CCO2 206847886 FSEDVNPCEWBHTM-MRXNPFEDSA-N 413.455 2.459 0 40 HEAB CCc1cccc(CC)c1NC(=O)COC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 207292242 GOHCABFAYPXZQF-FVCZOJIISA-N 410.470 2.100 0 40 HEAB C[C@@H](NC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1)c1ccc2c(c1)OCCO2 222738382 FCLVPZLCMHZZQU-CQSZACIVSA-N 420.487 2.110 0 40 HEAB COc1ccc(CNC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1OC 225160700 FGKGMGOSUAXEAH-CQSZACIVSA-N 422.503 2.183 0 40 HEAB C[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 245228365 SSHTUNBPVFPNPK-LSSIXWDNSA-N 416.927 2.474 0 40 HEAB C[C@H]1Cc2ccccc2N1CCCNC(=O)CN(Cc1ccccc1)S(C)(=O)=O 260790518 CFRFIZIUZHOAHM-SFHVURJKSA-N 415.559 2.406 0 40 HEAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)c(Cl)c2)cc1 408608642 RRFDWOOUZKHPMH-UHFFFAOYSA-N 416.858 2.421 0 40 HEAB Cn1cc(CN2CCN(C(=O)c3ccc(-c4noc(C(F)(F)F)n4)cc3)CC2)cn1 500770264 CVUYBXZNNAJSQM-UHFFFAOYSA-N 420.395 2.447 0 40 HEAB O=C1CO[C@H]2CN(C[C@]3(O)CC[C@@H](c4ccccc4)CC3)C[C@@H]2N1C1CCOCC1 585283218 LZPAOTFYOGMVDN-NRTAZHGZSA-N 414.546 2.166 0 40 HEAB CN(C)c1cc(N(C2CC2)C2CCN(S(=O)(=O)c3ccccc3)CC2)ncn1 1775975891 PMAMOMCKERCOEV-UHFFFAOYSA-N 401.536 2.365 0 40 HEAB CCCCCC(=O)NC(=S)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 1839004 FNUVIILOFRBJQM-UHFFFAOYSA-N 412.581 2.162 0 40 HEAB NC(=O)c1ccsc1NC(=O)COC(=O)c1ccc(OC[C@H]2CCCO2)cc1 3366765 LIAIXINXVBLNBI-CQSZACIVSA-N 404.444 2.200 0 40 HEAB CCn1c(C)cn2c3c(=O)n(Cc4ccc(Br)cc4)c(=O)n(C)c3nc12 4250941 WTAATCZWEQNCBG-UHFFFAOYSA-N 416.279 2.289 0 40 HEAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1ccccc1 4853510 DQVPSVYWWXMZBM-UHFFFAOYSA-N 414.439 2.485 0 40 HEAB Cc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCCO)c(=O)n(C)c4nc23)cc1Cl 5251807 OXLNGFRCWXZFNK-UHFFFAOYSA-N 415.881 2.100 0 40 HEAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1 6326756 CTAATTXVRPHOFF-UHFFFAOYSA-N 420.487 2.045 0 40 HEAB CN(CC(=O)N1CCN(c2ccc(O)cc2)CC1)Cc1ccccc1N1CCOCC1 8189750 HYQYMLXKOOFMNJ-UHFFFAOYSA-N 424.545 2.009 0 40 HEAB Cc1nc2sccn2c(=O)c1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 8931658 DYJSUKZQCBNLPR-UHFFFAOYSA-N 418.500 2.101 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1C 9037423 TUZBQANBBDFXBY-CQSZACIVSA-N 418.471 2.064 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccn3)C2)cc1 9303327 CLOLKLCQTJLZQN-OAHLLOKOSA-N 402.476 2.079 0 40 HEAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3cc(Cl)ccc3-n3cncn3)ccc21 9388394 UUDYUBWRGQNDQF-UHFFFAOYSA-N 410.821 2.196 0 40 HEAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1 10445300 OBTOGSVTEHGUKJ-UHFFFAOYSA-N 419.503 2.423 0 40 HEAB CCN1CCc2noc(C3CCN(C(=O)c4csc(NC(C)=O)n4)CC3)c2C1 12119730 CVOCVWQUSPFHIY-UHFFFAOYSA-N 403.508 2.487 0 40 HEAB C/C=C/c1cc(C(=O)NCCNS(=O)(=O)c2ccccc2)cc(OC)c1OC 12898812 HXKUMERAHOLYLX-XBXARRHUSA-N 404.488 2.445 0 40 HEAB Cc1cc2nc(C3CCN(C(=O)CCn4cncn4)CC3)cc(C(F)(F)F)n2n1 13226839 RKRQLCJKVCUEQJ-UHFFFAOYSA-N 407.400 2.444 0 40 HEAB NC(=O)[C@@H]1CCCN1CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 14022809 TWYCYKBJVFRFTC-INIZCTEOSA-N 401.488 2.002 0 40 HEAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)NC[C@@H]1COc2ccccc2O1 14899139 BRXAYLHDHCBGJW-GFCCVEGCSA-N 421.379 2.259 0 40 HEAB COc1ccc(NC(=O)Cn2nc3ccc(SC(C)C)nn3c2=O)cc1OC 16844549 GXAZTFIONMAGMF-UHFFFAOYSA-N 403.464 2.047 0 40 HEAB COc1ccc(CCC(=O)N2CC[C@@H](c3nc(O)c4c(n3)CN(C(C)=O)CC4)C2)cc1 19019078 RAMZVFAPJJGPRL-QGZVFWFLSA-N 424.501 2.044 0 40 HEAB CC(C)C(=O)Nc1ccc2cnn(CC3(O)CCN(C(=O)c4cn(C)cn4)CC3)c2c1 19086260 FMHORALOKLGWFH-UHFFFAOYSA-N 424.505 2.032 0 40 HEAB Cn1nc(C(=O)NCCn2nc(-c3ccc(F)cc3)cc2-c2cccnc2)ccc1=O 19288515 XCBVEBYTWJLNIR-UHFFFAOYSA-N 418.432 2.275 0 40 HEAB COc1ccc(CCn2nnnc2CN2CCN(Cc3ccccc3)CC2)cc1OC 19560704 BYDAWCDPNMWWQD-UHFFFAOYSA-N 422.533 2.251 0 40 HEAB NC(=O)[C@]1(Cc2cc(C3CCCCC3)no2)CCN(C(=O)c2n[nH]c3c2CCC3)C1 19739153 UTXXSXTZPCBSGH-QFIPXVFZSA-N 411.506 2.494 0 40 HEAB O=C(Cn1cc(C(=O)Nc2cccc(-n3cccn3)c2)ccc1=O)NC1CCCC1 19751058 FKKRPMISMNINMK-UHFFFAOYSA-N 405.458 2.345 0 40 HEAB CS(=O)(=O)N(CC(=O)NCc1ccc(-n2ccnc2)cc1)c1cccc(F)c1 20462138 SSLBKKYANFGOCK-UHFFFAOYSA-N 402.451 2.094 0 40 HEAB CN1C(=O)N=C(O)[C@@]2(Cc3ccccc3N3CCN(Cc4ccccc4)C[C@@H]32)C1=O 20567547 WZHYCNUWACWWDP-XXBNENTESA-N 404.470 2.468 0 40 HEAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(O)[nH]c(=O)n(-c2ccc(C)cc2)c1=O 20611382 SPSZQGMODAWVQN-HXUWFJFHSA-N 418.453 2.265 0 40 HEAB biogenic COc1ccccc1CNC(=O)C(=O)NC[C@H](c1cn(C)c2ccccc12)N(C)C 21698331 OFZRTDTUKKZZLR-HXUWFJFHSA-N 408.502 2.222 0 40 HEAB COc1ccc(CN(C)C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1OC 22530306 VAUQLJWDZGNPST-UHFFFAOYSA-N 406.504 2.291 0 40 HEAB CC1CCC2(CC1)NC(=O)N(CC(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1F)C2=O 23654347 ZXHKSCMXBCOARE-BIAXGUISSA-N 423.416 2.336 0 40 HEAB O=C([C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)N1CCOCC1 26109932 LJMMVMYPVKTZNO-AWEZNQCLSA-N 421.346 2.394 0 40 HEAB CN(Cc1nc2ccccc2[nH]1)C(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O 30659759 SONYFPPAPGUMCR-NRFANRHFSA-N 409.421 2.128 0 40 HEAB Nc1nc(SCCC(=O)N2CCN(c3ccccn3)CC2)nc2sccc12 32801686 PCQZQUZPAWMECX-UHFFFAOYSA-N 400.533 2.500 0 40 HEAB Cc1ccc(CNC(=O)CSc2nc3cc(S(N)(=O)=O)ccc3n2C)cc1F 32858303 UJHVIUPBDWSVIA-UHFFFAOYSA-N 422.507 2.077 0 40 HEAB CCOC(=O)Nc1cccc(OS(=O)(=O)c2cc3c(c(C(=O)O)c2)OCCO3)c1 38342392 RDXVKJLXMTUWND-UHFFFAOYSA-N 423.399 2.492 0 40 HEAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2cnn(C)c2C(F)(F)F)CC1 40115430 WSIHZMXGOGQEBA-UHFFFAOYSA-N 423.439 2.452 0 40 HEAB C[C@@H](NC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1)c1nnc2n1CCC2 48288413 FJSFQYRJLGFBPW-CYBMUJFWSA-N 400.460 2.282 0 40 HEAB Cc1cc(NC(=O)CN2CCC[C@H](C(=O)NCC3CC3)C2)n(-c2ccccc2F)n1 52933094 PBBBSUATKRZMNR-KRWDZBQOSA-N 413.497 2.497 0 40 HEAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1CC(O)=Nc2c1c(=O)[nH]n2C(C)C 71279968 APWBTURFBGMWTD-CHWSQXEVSA-N 407.496 2.054 0 40 HEAB CC(=O)Nc1cccc(-c2nccnc2[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)c1 72358785 KQHXFBMOGXUSKF-MRXNPFEDSA-N 403.508 2.088 0 40 HEAB CCCN(CCO)C(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1Br 95349449 CLMRTIZGWSQTGW-UHFFFAOYSA-N 421.357 2.324 0 40 HEAB O=C(Cn1nc(N2CCC(Cc3ccccc3)CC2)ccc1=O)NCc1cccnc1 95480383 PBTKGYBNYQPMOM-UHFFFAOYSA-N 417.513 2.414 0 40 HEAB CCOC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2c2nnc3n2CCCCC3)cn1C 95940409 IEQWWPJWIACYLU-HNNXBMFYSA-N 421.523 2.046 0 40 HEAB O=C(c1cccs1)N1CCC2(CC1)CN(Cc1cccnc1)C[C@]21CCNC1=O 96036347 LODBFLJMFLJBJX-QFIPXVFZSA-N 410.543 2.388 0 40 HEAB CC(=O)N1CCn2c(-c3cnn(C)c3)cnc2C12CCN(Cc1nccs1)CC2 96036936 RSDJHHDTCLNCDZ-UHFFFAOYSA-N 411.535 2.094 0 40 HEAB COc1cc(OC)c(NC(=O)NCc2ccnc(N3CCOCC3)n2)cc1Cl 96121123 YLZOXJUCYPCWCN-UHFFFAOYSA-N 407.858 2.306 0 40 HEAB CN(C)[C@@H]1CCN(C(=O)c2ccc3nnc([C@H]4CCN(Cc5ccccc5)C4)n3c2)C1 96156162 ZNOSZEBMGGWHQG-PZJWPPBQSA-N 418.545 2.495 0 40 HEAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)C1=O 103006833 AHPGROZMBPSROY-HXUWFJFHSA-N 422.485 2.233 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(-c3cccc(F)c3)[nH]n2)cc1 223059279 BFKVJXUPTRCDRE-UHFFFAOYSA-N 418.450 2.484 0 40 HEAB CCOc1ccc(CNS(=O)(=O)c2nnc(NC(=O)CC)s2)cc1OCC 224112255 VDZRQCQDHRIEKN-UHFFFAOYSA-N 414.509 2.163 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)NCCOc2cccc(C)c2)Oc2ccccc21 224227310 ZCOXUZMMCBBUEU-IBGZPJMESA-N 404.488 2.107 0 40 HEAB COc1ccc(OC[C@H](C)NC(=O)[C@@H](c2ccccc2)N(C)S(C)(=O)=O)cc1 225052003 XFKQVJCOIDQWMG-HNAYVOBHSA-N 406.504 2.211 0 40 HEAB COc1ccccc1CNC(=O)C(=O)NC[C@](O)(c1ccoc1)c1cccs1 238823442 DEJBAIUGIANXJE-FQEVSTJZSA-N 400.456 2.018 0 40 HEAB CCn1cc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)CC2)cn1 248249394 LAUYXJDYLMOSDP-RIVXBTQJSA-N 408.568 2.245 0 40 HEAB Cc1cc(-c2cnc(N)nc2)cc([C@H]2CN(C(=O)CCN3CCC(C)CC3)CCO2)n1 257273701 NHTWZUATHYVHAA-OAQYLSRUSA-N 424.549 2.451 0 40 HEAB Cc1ccc2[nH]c(C(=O)O)c(CN3CCC[C@@]4(CC3)Cc3c(N)nc(N)nc3O4)c2c1 257302861 SESKNQRIMDCZLY-JOCHJYFZSA-N 422.489 2.489 0 40 HEAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3)C2)cc1 408650132 AQDYBDBGPCQKRF-MRXNPFEDSA-N 409.442 2.488 0 40 HEAB CCc1ccc(CNC(=O)c2ccccc2NC(=O)C(=O)NCCCCCO)cc1 408709463 AOVGWJYBPQKZHB-UHFFFAOYSA-N 411.502 2.396 0 40 HEAB CCCNC(=O)CN1C(=O)S/C(=C\c2ccccc2OCC(=O)OCC)C1=O 409208932 DKDZYHBOZATTPX-GDNBJRDFSA-N 406.460 2.191 0 40 HEAB COCCn1c(CCc2ccccc2)nnc1SCC(=O)NC[C@H]1CCCO1 409213024 RZQVSUAOMXYVKD-QGZVFWFLSA-N 404.536 2.097 0 40 HEAB CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cc(S(=O)(=O)N(C)C)cn1 606153280 MGSDQDCGIZSAQO-UHFFFAOYSA-N 405.307 2.099 0 40 HEAB Cc1nc(N2C[C@@H]3CN(C(=O)Cc4cn(C)c5ccccc45)C[C@H]3C2)nc(O)c1F 1888914124 MQNIECMCYXRUML-HOTGVXAUSA-N 409.465 2.259 0 40 HEAB O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(F)(F)F 1936196 RSROFEKFSPGHGZ-UHFFFAOYSA-N 406.316 2.483 0 40 HEAB Cn1cc(-c2cc(C(F)(F)F)nc(N3CCN(C(=S)NC4CC4)CC3)n2)cn1 2731102 WOCCXWWFILODMX-UHFFFAOYSA-N 411.457 2.055 0 40 HEAB Cc1cc(Br)ccc1NC(=O)CNC(=O)COC(=O)c1ccc(O)cc1 3507626 PGJWQZDHYDNSNF-UHFFFAOYSA-N 421.247 2.375 0 40 HEAB COCC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccc(OC)cc1 4036095 LKZYZFAQORVECB-LJQANCHMSA-N 417.487 2.391 0 40 HEAB Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)NC1CCCCC1 4816073 LXIQVTSBDMEVTH-UHFFFAOYSA-N 419.526 2.468 0 40 HEAB O=C(COC(=O)c1ccc(OC[C@H]2CCCO2)cc1)NC(=O)NCc1ccccc1 4988238 XUMJOTMNFBYFGB-LJQANCHMSA-N 412.442 2.427 0 40 HEAB COCCCn1c(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc2c(=O)n3cccc(C)c3nc21 5243615 RRBZGAKVAFBDQO-HOTGVXAUSA-N 412.490 2.244 0 40 HEAB COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1OC 6237358 QMRRPILLJQUTBG-UHFFFAOYSA-N 418.515 2.467 0 40 HEAB CCN(CC)CCNC(=O)c1ccc(NC(=O)Cn2c(=O)cnc3ccccc32)cc1 7980235 SMABONJUFNTPMF-UHFFFAOYSA-N 421.501 2.107 0 40 HEAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1cccc(-n2cnnn2)c1 8267450 MDNHAFYRFJRBDJ-UHFFFAOYSA-N 407.459 2.361 0 40 HEAB O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)NCc1ccc2c(c1)OCO2 8280878 RIMPWIBHEAVKMD-UHFFFAOYSA-N 417.425 2.087 0 40 HEAB COCCSc1nnc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)C2)s1 9288680 SIIZVZQHDNHYRL-CYBMUJFWSA-N 424.523 2.445 0 40 HEAB O=C(Nc1ccc(F)cc1F)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 12030796 SOXCRDOCBJSSNJ-CQSZACIVSA-N 415.439 2.178 0 40 HEAB CCN1CCC2(CC1)CN(C(=O)[C@H]1CCS(=O)(=O)C1)Cc1cc(C)ccc1O2 12365238 WIEVCVNEDGJHGR-KRWDZBQOSA-N 406.548 2.005 0 40 HEAB O=C(NCCNS(=O)(=O)c1ccc(Cl)c2nonc12)c1ccc2cc[nH]c2c1 12391533 UHFVBKYSOPFXNK-UHFFFAOYSA-N 419.850 2.066 0 40 HEAB O=C(OC[C@H]1CCCO1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 12615307 NFGRQQFHHMLDNR-MRXNPFEDSA-N 419.455 2.230 0 40 HEAB C[C@@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)c1ccccc1 12904687 RNWMURKYKJBYHN-CQSZACIVSA-N 400.456 2.320 0 40 HEAB CCOCCCNS(=O)(=O)c1cc(C)n(S(=O)(=O)c2ccccc2)c1C 13586011 JNIGLISUDYBRCT-UHFFFAOYSA-N 400.522 2.047 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1OC 16189405 HSBKBBSMXYSELQ-UHFFFAOYSA-N 423.922 2.219 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2ccccc2NC(=O)c2ccccc2)NC(=O)NC1 16250363 KXZPQOARMPVHKC-UHFFFAOYSA-N 423.425 2.226 0 40 HEAB CCc1nnc(NC(=O)CCC(=O)N2CCN(CCc3ccccc3)CC2)s1 17208149 QQAMBVSFQADKRC-UHFFFAOYSA-N 401.536 2.206 0 40 HEAB C[C@H](OC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)C(=O)Nc1cc(F)ccc1F 18582510 IXPCVHMSKIFOAZ-NSHDSACASA-N 424.425 2.471 0 40 HEAB Cc1nccn1C[C@@H](C)C(=O)N1CCC(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1 19287667 UXUOBXFWQJXQGD-CQSZACIVSA-N 410.474 2.280 0 40 HEAB COc1ccc(S(=O)(=O)N2CC[C@H](c3ncncc3-c3noc(C)n3)C2)cc1 19693883 NLFMMTUPYKHOPC-ZDUSSCGKSA-N 401.448 2.022 0 40 HEAB COc1cc(C(=O)NC(=S)Nc2ccc(C(=O)O)c(O)c2)cc(OC)c1OC 20153482 XEUQTYBNSFJCIJ-UHFFFAOYSA-N 406.416 2.243 0 40 HEAB CC(=O)c1ccc(OC[C@@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 20347363 VLAKLCBGDJUTIK-FQEVSTJZSA-N 412.486 2.175 0 40 HEAB aggregator O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCCN1CCOCC1 20548159 LROZLOXDLXIOFD-UHFFFAOYSA-N 408.454 2.287 0 40 HEAB biogenic O=C(NCCNC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)c1ccco1 20744752 DACJYZJSGXIPSN-GFCCVEGCSA-N 409.364 2.198 0 40 HEAB COc1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1NS(C)(=O)=O 24842103 ZCVORXJROULXCZ-UHFFFAOYSA-N 405.432 2.003 0 40 HEAB O=C(NCCCN1CCc2ccccc21)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 24912115 OZEPDFUJCYWOQA-KRWDZBQOSA-N 407.470 2.337 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@@H](NS(=O)(=O)/C=C/c2ccccc2)C(C)C)CC1 28200846 ZJUNRVURJMPMPY-QZEGLACASA-N 422.547 2.403 0 40 HEAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N3CCC[C@@H](C(N)=O)C3)c(=O)c12 31750676 FXMWRJLVGRGQRT-OAHLLOKOSA-N 410.499 2.157 0 40 HEAB Cc1ccccc1COC(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 32866056 VQXYIOWMSHWMHN-HNNXBMFYSA-N 404.488 2.107 0 40 HEAB C[C@]12CCC(=O)N1[C@H](C(=O)OCCCCN1C(=O)c3ccccc3C1=O)CS2 32945008 OINCHQQPTYHPSQ-YWZLYKJASA-N 402.472 2.060 0 40 HEAB Cc1ccc(CN2CCCN(C(=O)C3=NN(c4ccccc4)C(=O)[C@H](C)N3)CC2)cc1 32964503 URLGBJLJLSVHSC-IBGZPJMESA-N 419.529 2.368 0 40 HEAB C[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(Oc2ccccc2)cc1 36359973 JVNPKASJQMXJBV-GOEBONIOSA-N 417.487 2.292 0 40 HEAB CCOC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(C)o3)c(=O)n12 36610893 WMCZGRFOPWCUDG-PTLRMSDHSA-N 424.478 2.151 0 40 HEAB CS(=O)(=O)c1ccc(Cc2nnc(NC(=O)COc3ccc(F)cc3)o2)cc1 36659331 POGUNKQINPCOMB-UHFFFAOYSA-N 405.407 2.221 0 40 HEAB O=C(NC[C@H]1CCOC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 40089189 MKLDYECWQSCMGS-CYBMUJFWSA-N 420.453 2.259 0 40 HEAB Cc1ccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccccc2)c(C)c1 44791912 FKJGZPDSJKPZMS-UHFFFAOYSA-N 401.532 2.273 0 40 HEAB CC[C@H](C)NC(=O)c1cccc(CNC(=O)CCn2nnc3ccccc3c2=O)c1 48324619 QRARWYLNOANINW-HNNXBMFYSA-N 407.474 2.026 0 40 HEAB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCc1ccc(CN2C(=O)NC(C)(C)C2=O)cc1 69440126 WJKBJDICAORBEC-IFXJQAMLSA-N 423.469 2.362 0 40 HEAB C[C@H](C(=O)NCc1cccs1)n1cc(-c2nc(-c3cnccn3)no2)ccc1=O 77199994 HBDPREHLZSPXDX-GFCCVEGCSA-N 408.443 2.294 0 40 HEAB CSCC[C@H](NC(=O)c1ccccc1-n1nnnc1C)c1nnc2ccccn12 96118789 NFUNQDLAXOSBMM-HNNXBMFYSA-N 408.491 2.238 0 40 HEAB COc1cccc(C(=O)N2CC[C@@H]3NS(=O)(=O)c4ccccc4O[C@H]3CC2)c1 96145677 ICSZUMADYRHRTA-IRXDYDNUSA-N 402.472 2.039 0 40 HEAB CCOC(=O)Cn1/c(=N\C(=O)c2cc(C)n(CC)n2)sc2cc3c(cc21)OCO3 101344719 UTTLUWUJTSRZSD-FMQUCBEESA-N 416.459 2.261 0 40 HEAB COc1ccc(NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)cc1S(=O)(=O)N1CCOCC1 102245880 WCYWEQDPJHWOPT-JYJNAYRXSA-N 408.520 2.481 0 40 HEAB COc1ccccc1O[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 219496794 KKTBLIMPCMORGS-KRWDZBQOSA-N 418.515 2.304 0 40 HEAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc(OCC(=O)N(C)C)c(C)c1 223247076 UAFYRSMCKXFWEW-UHFFFAOYSA-N 406.460 2.049 0 40 HEAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCCOCc3ccccc3)ccc21 225146447 OFESGXHNZAIPGJ-UHFFFAOYSA-N 400.500 2.481 0 40 HEAB COc1cc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc(OC)c1OC 225680716 FJDAJSWOBXORRX-UHFFFAOYSA-N 424.500 2.104 0 40 HEAB COc1ccc(OC[C@H](C)NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1 225771913 KCFJRWAGTAEBBH-INIZCTEOSA-N 406.504 2.041 0 40 HEAB CCOC(=O)Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)cc1 226035442 PRMXTJACEXZANO-UHFFFAOYSA-N 420.487 2.060 0 40 HEAB Cc1ncn(C23C[C@H]4C[C@@H](CC(C(=O)N[C@H](C)CCN5CCOCC5)(C4)C2)C3)n1 248061201 VSIURGPNRRMROI-OPTGUBNISA-N 401.555 2.109 0 40 HEAB COC(=O)[C@@H]1C=CCN1C(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2ccccc2O1 253596409 QVIPMWWLZHLPJR-ZWGLWXBTSA-N 410.470 2.271 0 40 HEAB COC[C@@H](C)NC(=O)CN(C1CCCCC1)S(=O)(=O)c1cc(C)ccc1OC 408636226 MEVHUTHSCRCSHR-MRXNPFEDSA-N 412.552 2.478 0 40 HEAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2)cc1 409197493 GXPXQWINRPCPJQ-UHFFFAOYSA-N 406.504 2.325 0 40 HEAB Cc1ccccc1-n1c(SCC(=O)N[C@@H](C)C(=O)N(C)C)nnc1-c1ccncc1 501577398 BBWZDLSHNDGJLL-HNNXBMFYSA-N 424.530 2.323 0 40 HEAB CC(C)CN(C)S(=O)(=O)N[C@@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O 539780993 KFPDPWYCBCIXQM-CQSZACIVSA-N 409.430 2.113 0 40 HEAB CS(=O)(=O)Nc1ccc(NC(=O)N2CCC(CC(=O)N3CCCC3)CC2)cc1 562159366 XPWQMKGVUSNDLY-UHFFFAOYSA-N 408.524 2.315 0 40 HEAB Cc1ccccc1S(=O)(=O)N1CCC2(CC1)CO[C@@H](CN1CCC[C@H](O)C1)C2 585104240 OPOZQYYXYAMFBD-RBUKOAKNSA-N 408.564 2.012 0 40 HEAB CC(=O)N1CCN(CC2(O)CCCCC2)C[C@@](O)(COc2ccc(F)c(C)c2)C1 585287504 NJUUXGSAIMOAHL-QFIPXVFZSA-N 408.514 2.103 0 40 HEAB CC(C)(C)c1cn(C[C@H]2OC[C@H](O)[C@H]2NCc2ccc(OC(F)(F)F)cc2)nn1 1549160122 ASQARENDFWHQGJ-ZMSDIMECSA-N 414.428 2.392 0 40 HEAB O=C1C[C@@H](Cn2ccn(Cc3ccc(F)cc3)c(=O)c2=O)CN1Cc1ccccc1 1889258637 ZMAZZLGRAIGIJZ-IBGZPJMESA-N 407.445 2.246 0 40 HEAB COc1ccc2c(C)cc(SCC(=O)Nc3cc(C(N)=O)cc(C(N)=O)c3)nc2c1 3412379 PRXMFACVCAICDG-UHFFFAOYSA-N 424.482 2.480 0 40 HEAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 4161216 HTCCPKCLZNRMTH-CQSZACIVSA-N 415.519 2.308 0 40 HEAB CCCCNS(=O)(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccccc2)cc1 4776094 CXTCWSCFWFLQDE-UHFFFAOYSA-N 410.517 2.177 0 40 HEAB biogenic C[C@@H](OC(=O)c1ccccn1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 5693042 SHZZRDPCVUOIFV-CQSZACIVSA-N 403.460 2.050 0 40 HEAB C[C@H]1C[C@H](C)CN(C(=O)COC(=O)CNC(=O)c2ccc(Br)cc2)C1 6588023 PVGLEGXVEGMXCZ-STQMWFEESA-N 411.296 2.227 0 40 HEAB COc1cccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@H]3C(=O)O)C2=O)c1 6660921 JGFOOXXNDKXMLX-QTNMRXCUSA-N 404.444 2.197 0 40 HEAB Cc1ccc(CN(C(=O)[C@H]2COc3ccccc3O2)[C@H]2CCS(=O)(=O)C2)cc1 6922823 VZKYRCXWWDGFKX-FXAWDEMLSA-N 401.484 2.351 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1 6946354 ILIOIWVLDHHATB-INIZCTEOSA-N 404.488 2.287 0 40 HEAB CCNC(=O)[C@H](C)NC(=O)c1cccc(NS(=O)(=O)c2ccc(OCC)cc2)c1 7227637 LCMDGCHTVSATDF-AWEZNQCLSA-N 419.503 2.141 0 40 HEAB O=C(CNc1ccc(F)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1 7972577 RDXNAZFKXCPOJS-UHFFFAOYSA-N 411.886 2.424 0 40 HEAB CCc1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1-c1ccccc1 9526168 DVVWRTCFKMWMOK-UHFFFAOYSA-N 417.516 2.208 0 40 HEAB C[C@@H](OC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NC(C)(C)C 10779480 QWHZYTFMIYTGDN-KGLIPLIRSA-N 414.499 2.073 0 40 HEAB CON(C)S(=O)(=O)c1ccc(Br)c(C(=O)OCc2ccccn2)c1 11120078 DUZHXFYMMPBERC-UHFFFAOYSA-N 415.265 2.383 0 40 HEAB CCc1ccc([C@@H](CNS(=O)(=O)c2cccc(S(C)(=O)=O)c2)N(C)C)cc1 12855638 DCRDQEFFOCJEBE-LJQANCHMSA-N 410.561 2.234 0 40 HEAB C[C@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 13040303 FLKSSNCGXCXZMH-YJBOKZPZSA-N 413.971 2.341 0 40 HEAB CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)N1C[C@H](C)O[C@H](C)C1 14186198 IGWYROCOYDHIOF-QLCXLMDBSA-N 404.507 2.399 0 40 HEAB CCN1CCC(NC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)CC1 14197136 XJDQHCMEDRPQPS-QGZVFWFLSA-N 401.960 2.243 0 40 HEAB CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)C1 17089283 KALWCNXWNQMLDY-LSDHHAIUSA-N 412.533 2.028 0 40 HEAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc2nsnc12 19080171 RPTMXBGRRKTNHL-OAHLLOKOSA-N 416.484 2.235 0 40 HEAB COC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(C)c1 20009160 GZSRHDXBOSMQPC-QFBILLFUSA-N 420.531 2.044 0 40 HEAB COC(=O)c1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)cc1 20134311 DUYIICRMTOAEPQ-SFHVURJKSA-N 420.429 2.396 0 40 HEAB COc1nn(C)cc1C(=O)Nc1nnc(SCC(=O)N2CCCCCC2)s1 21011264 ADQKDWWNJDTFAB-UHFFFAOYSA-N 410.525 2.027 0 40 HEAB COc1ccc(C)cc1NC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 23107224 AZHLQVNKFVYHSF-IBGZPJMESA-N 415.465 2.271 0 40 HEAB O=C(CSc1nc(O)cc(CC(=O)NC2CC2)n1)NCc1ccccc1Cl 23145271 LCUOWGQYTGZYOK-UHFFFAOYSA-N 406.895 2.065 0 40 HEAB C[C@H]1CCN(C(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)c2ccccc2S1 24585368 YLPLTVKMXUPRNS-ZDUSSCGKSA-N 408.483 2.413 0 40 HEAB NC(=O)Cc1nc2ccccc2n1C[C@@H](O)COc1ccc(Br)cc1 24991332 YDFXTTQVFDQZPU-CYBMUJFWSA-N 404.264 2.267 0 40 HEAB COc1ccc(OC)c(CN2CCN(C(=O)CCNC(=O)c3ccccc3)CC2)c1 30108339 WWUCPUWUOVKWMV-UHFFFAOYSA-N 411.502 2.168 0 40 HEAB COc1ccc(C)cc1NC(=O)CNC(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1 32754026 DPXLMFKLSRMBLF-IBGZPJMESA-N 411.458 2.490 0 40 HEAB CCc1nc2nc3ccn(CCCN4CCOCC4)c(=O)c3c(-c3ccccc3)n2n1 38828714 WSZYZIZDFDUNLE-UHFFFAOYSA-N 418.501 2.391 0 40 HEAB CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccc3c(c2)OCCO3)Oc2ccccc21 38853823 JAHGZUOFZYVEIN-QGZVFWFLSA-N 404.444 2.014 0 40 HEAB CCSc1n[nH]c(-n2ccc3nc4ncnn4c(-c4cccc(OC)c4)c3c2=O)n1 40398282 MZRVVGFASQJPNV-UHFFFAOYSA-N 420.458 2.334 0 40 HEAB COCc1nn2c(=O)cc(COC(=O)c3ccc(Br)cc3)nc2s1 41077308 GHHQUZLCINEMKH-UHFFFAOYSA-N 410.249 2.417 0 40 HEAB O=C(Cc1ccc(-c2nn3c(CC(=O)N4CCCC4)nnc3s2)cc1)N1CCCC1 41126949 DKTZUMPNFBTRDN-UHFFFAOYSA-N 424.530 2.183 0 40 HEAB O=C1C[C@@H](c2noc(CN3CCN(c4ccccn4)CC3)n2)CN1c1ccc(F)cc1 42382952 DBGGEGWELJRKCM-MRXNPFEDSA-N 422.464 2.446 0 40 HEAB COc1ccc([C@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 44933294 WFRZPCNPGLZXRK-IFXJQAMLSA-N 404.488 2.408 0 40 HEAB O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@@H]1CCCN(C(=O)N2CCCC2)C1 48290460 SOXPURQDQKAMBU-QGZVFWFLSA-N 414.506 2.025 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCN(C[C@H](O)c3ccc4c(c3)OCO4)CC2)cc1 58156433 XASGEJYDBMIYFC-IBGZPJMESA-N 418.515 2.154 0 40 HEAB O=C(C[S@](=O)Cc1ccc(F)cc1Cl)N1CCN(C(=O)c2ccco2)CC1 58159912 QTHAQZXWMBKTBG-MHZLTWQESA-N 412.870 2.305 0 40 HEAB O=C(Cn1nc(-c2ccccc2Cl)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O 71280939 AWKYZEUOGSMYBL-SFHVURJKSA-N 411.845 2.376 0 40 HEAB CCOc1ccc(-n2ncc(C(=O)N[C@H]3CCCCC[C@@H]3C(=O)OC)c2C)nn1 79072402 GBUCVMIDSFVFEF-HOCLYGCPSA-N 401.467 2.221 0 40 HEAB O=C(CCN1CCN([C@@H]2CCOC2)CC1)Nc1ccc(Br)cc1F 84340720 WONQJNHABOUJAN-CQSZACIVSA-N 400.292 2.323 0 40 HEAB Cn1ncnc1COc1ccc(S(=O)(=O)N2CCOc3cccc(F)c32)cc1 95972376 SQHRKIVLSQLWQQ-UHFFFAOYSA-N 404.423 2.121 0 40 HEAB C[C@H](NCC(C)(C)N1CCOCC1)[C@H]1CN(C(=O)OCc2ccccc2)CCO1 96013550 YBXGYLJQLDPEAN-AZUAARDMSA-N 405.539 2.113 0 40 HEAB COc1ccc(CCN2CCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 100211134 OYYPQKRJONCDGI-OAQYLSRUSA-N 411.477 2.327 0 40 HEAB O=C(c1cccs1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)[nH]c3n2)CC1 102621594 RGAONKXHEKQQIW-UHFFFAOYSA-N 420.498 2.104 0 40 HEAB COCCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 107917260 QIZNAWIISVKKAI-UHFFFAOYSA-N 422.503 2.295 0 40 HEAB COc1cccc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4CCCC[C@H]4C)nc(=O)c32)c1 139090687 TZOJPZUYANWWFG-IUODEOHRSA-N 411.462 2.222 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 219429700 OBWOFCULOFDYJP-UHFFFAOYSA-N 416.455 2.427 0 40 HEAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)NC)c2)c(C)c1 223783679 GMWXHMAJVRFQII-UHFFFAOYSA-N 406.460 2.341 0 40 HEAB Cc1cccc(OCCNC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c1C 223941244 QVHFRHHEWUVMLJ-UHFFFAOYSA-N 423.510 2.251 0 40 HEAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1)c1ccc2c(c1)OCO2 224115436 FCHOADMYOBRFAN-UHFFFAOYSA-N 420.487 2.157 0 40 HEAB CNc1nc([C@H]2CCN(C(=O)c3cccc(C)c3OC)C2)nc2c1CCN(C(C)=O)C2 257283544 OYUFHUIJQFEMMJ-INIZCTEOSA-N 423.517 2.370 0 40 HEAB COc1ncccc1-c1ccc2c(c1)[C@@H]1CN(Cc3cnn(C)c3)C[C@@H]1S2(=O)=O 306138646 SDMXYPBPLYPRSV-ICSRJNTNSA-N 410.499 2.246 0 40 HEAB CC(=O)N1CC2(CCN(C(=O)/C=C/c3c(C)nn(C)c3C)CC2)C[C@@H](O)C1(C)C 585290234 PBYXBPSAZOVDAZ-IHHMQQGQSA-N 402.539 2.051 0 40 HEAB CN1CCN(C(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)CC1 604406342 MVNSAHGQDUGOLP-JOCHJYFZSA-N 418.497 2.356 0 40 HEAB biogenic C=CC(=O)N1CCC(C(=O)NC2CCN(C(=O)C3CC3)CC2)(c2ccccc2)CC1 1540060211 SYGXSQNGFISOMP-UHFFFAOYSA-N 409.530 2.250 0 40 HEAB COCc1cn([C@@H]2CCN(C(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)C2)nn1 1565523558 QPDISGNORKMUIC-QGZVFWFLSA-N 407.515 2.235 0 40 HEAB O=C(NCc1ccccc1)[C@@H]1CC(=O)N(c2ccc(OCC(=O)N3CCCC3)cc2)C1 665309 IAGHOEXPZMLMQO-LJQANCHMSA-N 421.497 2.357 0 40 HEAB CCOC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)sc(C)c1C 2617891 HIJAVABCTRZAPG-UHFFFAOYSA-N 422.484 2.325 0 40 HEAB CCOc1ccc2c(c1)n(CN1CCC[C@H](O)C1)c(=S)n2CN1CCC[C@H](O)C1 3291129 PATYJBMIANBGNX-IRXDYDNUSA-N 420.579 2.399 0 40 HEAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)N1CCc2ccccc2C1 3427144 VPLNRSQXRJBCBX-HXUWFJFHSA-N 402.454 2.216 0 40 HEAB O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)N[C@@H]1CCS(=O)(=O)C1 3530719 YYBKRJJFABESIH-MRXNPFEDSA-N 424.478 2.362 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)OCC(=O)c2ccc(Br)cc2)CC1 3672477 YXNSIRRQOUMBMY-UHFFFAOYSA-N 418.309 2.237 0 40 HEAB Cn1cc([C@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(C=O)CC2)c2ccccc21 4735512 HAGKKRBBBJZRRX-HSZRJFAPSA-N 416.481 2.024 0 40 HEAB O=C(N[C@H]1CCSC1=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 4949238 AAWLAYBVLMZKBO-INIZCTEOSA-N 402.497 2.200 0 40 HEAB CCCn1c(COC(=O)[C@H]2C[C@@H]2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 4958613 RIEFSQGPJVEUHK-HOCLYGCPSA-N 421.519 2.166 0 40 HEAB COc1ccccc1/C=C1\SC(=O)N(CC(=O)NCCCn2ccnc2)C1=O 6660470 CHBNQJOODLFUPK-WJDWOHSUSA-N 400.460 2.135 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(C)Cc1ccc(C)cc1 6881402 UYUUJIMQQUVMFN-UHFFFAOYSA-N 405.520 2.324 0 40 HEAB COc1ccc(CCNC(=O)CC[C@@H]2N=C(O)N(Cc3ccco3)C2=O)cc1OC 8991398 UKYDCJDSWHXXCG-INIZCTEOSA-N 415.446 2.061 0 40 HEAB COC(=O)c1cc(OC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c1 9168824 MTNLWRVVPOQABG-UHFFFAOYSA-N 420.439 2.338 0 40 HEAB COc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)cc1 9243530 OOKJRJONXQDNIU-UHFFFAOYSA-N 421.432 2.244 0 40 HEAB CN(C)S(=O)(=O)c1cc(NC(=O)c2nn(C)c(=O)c3ccccc23)ccc1Cl 9539514 KMGVGUWHLFXWPG-UHFFFAOYSA-N 420.878 2.090 0 40 HEAB CCOc1ccccc1N(CC(=O)NCCCN1CCCCCC1)S(C)(=O)=O 10111167 VFNYMZWTTHXHSN-UHFFFAOYSA-N 411.568 2.234 0 40 HEAB CCn1c(=O)oc2cc(S(=O)(=O)NC[C@H]3CCN(Cc4ccccc4)C3)ccc21 12239180 OMNHQYFKWYCVCS-QGZVFWFLSA-N 415.515 2.415 0 40 HEAB CCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2C)cc1 12825595 UWVSHOAFWCCGFX-UHFFFAOYSA-N 412.489 2.182 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCCc1ccccc1 13672584 UDDYGRKMMUWGDR-UHFFFAOYSA-N 418.515 2.079 0 40 HEAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c1 14124472 FKBNKPWLQWEFHH-UHFFFAOYSA-N 414.506 2.345 0 40 HEAB CC(C)NC(=O)CN1C(=O)N2CCCN=C2c2cnn(-c3ccccc3Cl)c21 19449912 GUJOJCXSPZIRGJ-UHFFFAOYSA-N 400.870 2.443 0 40 HEAB CNC(=O)c1sc2ncccc2c1[C@@H]1CCN(S(=O)(=O)c2c(C)n[nH]c2C)C1 19702508 BYWKSYSGNWAPHH-GFCCVEGCSA-N 419.532 2.174 0 40 HEAB Nc1nc(C2CCN(C(=O)c3cc[nH]n3)CC2)ccc1C(=O)NCc1ccccc1 19766333 HTITZJKVMJCRPL-UHFFFAOYSA-N 404.474 2.337 0 40 HEAB O=S1(=O)C[C@H](NCCc2ccccc2)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1 19797242 FJPMKZKSCKVPCX-ROUUACIJSA-N 413.948 2.112 0 40 HEAB CCOC(=O)c1c(NC(=O)CN2CCC(C(N)=O)CC2)sc2c1CC[C@H](C)C2 21131231 YLBBCBKUDPJXHY-LBPRGKRZSA-N 407.536 2.185 0 40 HEAB COc1ccc([C@H](CNS(=O)(=O)c2ccc(F)cc2C)N2CCN(C)CC2)cc1 22579359 UPGVPXZNYMESBT-FQEVSTJZSA-N 421.538 2.410 0 40 HEAB CN1CCN([C@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)c2ccsc2)CC1 22766274 BQFGEAQPCQLXJU-QGZVFWFLSA-N 408.474 2.070 0 40 HEAB Cn1ccs/c1=N\C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 23224402 KOLRLXCSKUTXAS-MRCUWXFGSA-N 419.572 2.494 0 40 HEAB COc1ccc(NC(=O)CN2CCC(C(=O)NCC(F)(F)F)CC2)cc1OC 27777906 ARHQYHGXKQWDJS-UHFFFAOYSA-N 403.401 2.033 0 40 HEAB O=C(NC[C@H]1COc2ccccc2O1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 31242711 DAYUAJACZRZECU-CABCVRRESA-N 422.528 2.105 0 40 HEAB CCN(Cc1ccccc1)C(=O)[C@H](C)Sc1nnc([C@H]2CCS(=O)(=O)C2)n1C 32777824 UGOROAJOXMZQLB-HOCLYGCPSA-N 422.576 2.247 0 40 HEAB OCc1ccc(CN2CCC[C@H]2c2nc(-c3ccnc(N4CCOCC4)c3)no2)o1 35424598 LFNXODPFPPCUGQ-SFHVURJKSA-N 411.462 2.391 0 40 HEAB biogenic,in-vitro CCN1CCN(c2ccc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)cn2)CC1 40118610 JPYNXVZYBUOJAY-UHFFFAOYSA-N 414.506 2.179 0 40 HEAB CCCc1nnc2c(=O)n(CC(=O)Nc3ccc(C(=O)OC)cc3)c3ccccc3n12 57522667 CGPQTNNSGKYUTM-UHFFFAOYSA-N 419.441 2.422 0 40 HEAB COc1ccc2cnn(CC(=O)Nc3nc4c(s3)CCCC4)c(=O)c2c1OC 61721470 SRHIWHTYOYEYOL-UHFFFAOYSA-N 400.460 2.388 0 40 HEAB CN1C(=O)CO[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H]1c1ccccc1F 72241534 QYMAVTHQKWVFJF-FCHUYYIVSA-N 411.477 2.068 0 40 HEAB CCS(=O)(=O)N1CCN(c2ncc(-c3cc(C)no3)c(-c3ccco3)n2)CC1 72338436 UGLIVEBFLBDRKX-UHFFFAOYSA-N 403.464 2.172 0 40 HEAB CC(C)(C)NS(=O)(=O)c1ccc(Br)c(C(=O)O[C@@H]2CCOC2)c1 84199576 PREGBEQUEULLNU-SNVBAGLBSA-N 406.298 2.472 0 40 HEAB C[C@@H]1CN(c2nc3ccccc3nc2NCCNC(=O)c2cccnc2)C[C@@H](C)O1 89936797 XGADBWLBKCQGKT-HZPDHXFCSA-N 406.490 2.480 0 40 HEAB COc1cccc(N2CCN(CC(=O)NC(=O)NCc3cccs3)C[C@@H]2C)c1 89939393 YTMOAZSOHBLVCN-HNNXBMFYSA-N 402.520 2.293 0 40 HEAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)[C@H](C)C[S@@](C)=O)c1 96012195 YAALHNAHCFSVLY-ASHKIFAZSA-N 424.544 2.335 0 40 HEAB Cn1cc([C@@H](O)CNC(=O)C(=O)Nc2cccc(N3CCCC3=O)c2)c2ccccc21 96096553 VZYSSVSMYROIGB-FQEVSTJZSA-N 420.469 2.093 0 40 HEAB COc1cnc(OC)n2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nc12 103195583 DDVCWCDIZDYDEW-UHFFFAOYSA-N 404.235 2.249 0 40 HEAB COC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)c(Cl)c1 224957973 FJESRBCKJCCQIN-UHFFFAOYSA-N 413.835 2.446 0 40 HEAB COc1cc2c(cc1OC)[C@H](NC(=O)C[C@@H]1NC(=O)N(Cc3ccccc3)C1=O)CC2 524733530 SLJNWQQTAIPPEB-MSOLQXFVSA-N 423.469 2.318 0 40 HEAB O=C(NC1CCN(C(=O)c2ccncc2)CC1)c1nn(-c2cccc(F)c2)cc1O 550263584 PBLKBPBYKCTQSX-UHFFFAOYSA-N 409.421 2.147 0 40 HEAB COc1cc(C2(C(=O)N[C@@H]3CCN(CCN4CCOCC4)C3)CCCC2)ccc1C 604369858 BIRIEYXKVMWDPS-OAQYLSRUSA-N 415.578 2.338 0 40 HEAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 3429000 CVOIZZPMMZYWRH-LLVKDONJSA-N 408.863 2.122 0 40 HEAB CCc1cccc(O[C@H]2O[C@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@@H](O)[C@@H]2NC(C)=O)c1 4539529 AOXLQHNMFWGYAA-LLINQDLYSA-N 413.470 2.333 0 40 HEAB CC(=O)Cn1c(=O)c2c(nc3n(-c4cccc(Cl)c4C)c(C)c(C)n23)n(C)c1=O 4912188 UWUSXYXBEUGSDZ-UHFFFAOYSA-N 413.865 2.306 0 40 HEAB COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O 5879765 LLJKTMUMOZJHOC-QGOAFFKASA-N 407.426 2.198 0 40 HEAB C[C@@H]1CN(C(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)C[C@@H](C)O1 6598712 HYNKXFHKKNYDPO-IIDMSEBBSA-N 420.556 2.500 0 40 HEAB C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N(C)CCOc1ccc(Cl)cc1 6604635 DHJMYTWZSXUKBL-ZDUSSCGKSA-N 411.911 2.325 0 40 HEAB Cc1c(C)c2c(OCC(=O)N[C@@H](C)C(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3 6624180 VTWLOQSUSUMMTA-LBPRGKRZSA-N 403.431 2.482 0 40 HEAB biogenic Cc1ccc(NC(=O)[C@@H]2CC(=O)N=C(N3CCN(c4ccc(F)cc4)CC3)N2)cc1 8758243 GAZISBRNEXSTFT-IBGZPJMESA-N 409.465 2.139 0 40 HEAB COc1ccc(-n2nnc(-c3nc(-c4ccc5c(c4)OCO5)no3)c2N)cc1OC 9431236 FZGYWIVWZYJVKE-UHFFFAOYSA-N 408.374 2.312 0 40 HEAB C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)Nc1ccc2c(c1)OCCCO2 9516127 NOASDEWKARESIP-AWEZNQCLSA-N 419.503 2.127 0 40 HEAB Cc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@H]32)cc1F 9675177 IOYFDTFIIJHGHW-SJORKVTESA-N 417.347 2.344 0 40 HEAB COc1cc(OC)cc(C(=O)Nc2nnc(CCS(=O)(=O)c3ccccc3)o2)c1 10691765 IWGDEHYWTZPUAR-UHFFFAOYSA-N 417.443 2.356 0 40 HEAB CS(=O)(=O)c1cnc(-c2ccccn2)nc1[C@@H]1CCCN(C(=O)c2ccncc2)C1 12132846 DJPGBMDTPDRMNH-MRXNPFEDSA-N 423.498 2.357 0 40 HEAB COCc1cc(O)nc([C@H]2CCCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)n1 12230737 VGPCKYUWRHILRQ-ZDUSSCGKSA-N 417.462 2.374 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCc1nc(N)c2ccccc2n1 12768794 BLZMNMSDSNDBRL-GOSISDBHSA-N 414.487 2.258 0 40 HEAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1cccc(Br)c1 12783876 OWXFROBFPRCFPR-UHFFFAOYSA-N 421.295 2.249 0 40 HEAB O=C(/C=C/c1ccc2c(c1)OCCCO2)N1CCN(CC(=O)N2CCCCC2)CC1 12793432 APXQMODIWBJJFC-SOFGYWHQSA-N 413.518 2.018 0 40 HEAB CN(c1ccccc1)S(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1 13722248 WVWNRRYWDNCBTD-UHFFFAOYSA-N 408.501 2.214 0 40 HEAB Cc1nnc2ccc(OCCNS(=O)(=O)c3ccc(-c4ccccc4)cc3)nn12 13846170 JPSKBNQRSIBHLT-UHFFFAOYSA-N 409.471 2.457 0 40 HEAB O=C(CNCCCn1ccnc1)c1nc(Cn2c(C(F)F)nc3ccccc32)no1 15081326 GNTZMLPEKICRTD-UHFFFAOYSA-N 415.404 2.464 0 40 HEAB CC(C)C(=O)N1CCCC[C@H]1c1cc2nc3c(c(O)n2n1)CN(C(=O)C1CC1)CC3 19085628 SCMOXGVHCBCXHK-SFHVURJKSA-N 411.506 2.439 0 40 HEAB Cc1ccnn1CCC(=O)N1CCC[C@@H](c2ccnc3nc(C(F)(F)F)nn23)C1 19238438 PBOBAUARLRJGSC-CYBMUJFWSA-N 407.400 2.444 0 40 HEAB CCN1CCN([C@@H](c2ccc(OC)c(OC)c2)c2nnnn2Cc2ccccc2)CC1 19527984 ZYAZLKMYJJMDQB-QFIPXVFZSA-N 422.533 2.466 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccccc3)CC2)cc1 20476546 AUNPKXIFPZTBBO-UHFFFAOYSA-N 401.532 2.008 0 40 HEAB O=C(O)[C@H](c1c[nH]c2ccccc12)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 20718404 OWGBLTNCEMEGCT-SFTDATJTSA-N 421.453 2.278 0 40 HEAB COc1ccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)n[nH]2)cc1S(N)(=O)=O 21806168 NCJPAXZGEJYNFC-UHFFFAOYSA-N 420.878 2.316 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)N2CCOCC2)cc1 22767227 LXCLJHNXOHBKCB-GOSISDBHSA-N 409.533 2.058 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccc(C)cc2)N2CCOCC2)c1 23108021 UPUFVWRSKKKREB-IBGZPJMESA-N 420.531 2.364 0 40 HEAB CCc1ccccc1NC(=O)Cn1cccc2c(=O)n(Cc3cccnc3)c(=O)nc1-2 32615720 GVUPQZHMYODXRC-UHFFFAOYSA-N 415.453 2.154 0 40 HEAB CCn1nc(C)c(CNC(=O)c2nc(CC(=O)Nc3ccc(F)cc3F)no2)c1C 36353944 GTNGLOALQKBYJB-UHFFFAOYSA-N 418.404 2.292 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)c2[nH]c(C)c(C(=O)OCCOC)c2C)n1 36391069 QAGMZQGXINRMNF-UHFFFAOYSA-N 409.464 2.249 0 40 HEAB CC(C)CN(C(=O)CCS(=O)(=O)c1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 40159621 DBHJIKJMDLVEIF-HNNXBMFYSA-N 421.968 2.176 0 40 HEAB CC(=O)OC[C@H]1O[C@@H](n2cnc3c(Oc4ccccc4)ncnc32)C[C@@H]1OC(C)=O 43771703 PHPOEQOFLFRTBK-GVDBMIGSSA-N 412.402 2.401 0 40 HEAB COCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccccc3OC)no2)c1=O 44167438 UASLPDSBPQGFFL-UHFFFAOYSA-N 422.441 2.307 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(C)CC3)C2)cc1OC 47081155 VGSSUVVATODQTA-MRXNPFEDSA-N 410.536 2.363 0 40 HEAB COc1ccc(Oc2cc(CNS(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)ccn2)cc1 48279504 QQWAXNRWILBHIQ-GJZGRUSLSA-N 407.492 2.326 0 40 HEAB COc1ccc(C)cc1C(=O)CCC(=O)N1CCC(NC(=O)c2cnn(C)c2)CC1 48289416 MELDEOUACKVVEP-UHFFFAOYSA-N 412.490 2.121 0 40 HEAB COC(=O)c1cc(S(N)(=O)=O)ccc1N1CCO[C@H](c2ccc(Cl)cc2)C1 52489753 MCKMRLAWTILFKQ-KRWDZBQOSA-N 410.879 2.352 0 40 HEAB Cc1nc(-c2ccccn2)ncc1S(=O)(=O)N1CCN(CCc2ccccc2)CC1 72341804 GLVJOUHSKPWIRO-UHFFFAOYSA-N 423.542 2.396 0 40 HEAB COCCNc1cc([C@@H]2CCCN(C(=O)c3ccncc3)C2)nc(-c2cnccn2)n1 72391468 JHOOQIHMLMJIAU-QGZVFWFLSA-N 419.489 2.407 0 40 HEAB O=C(CCc1nnc2ccccn2c1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 95480755 AXRKSBUPPNYCGC-UHFFFAOYSA-N 412.877 2.186 0 40 HEAB COC1CCN(C(=O)c2ccc3c(c2O)[C@H](O)[C@]2(O)[C@@H](C[C@H]4C[C@@H]2C4(C)C)O3)CC1 257205945 BBEHSICBWZQNGH-QCUNRYDASA-N 417.502 2.235 0 40 HEAB CC1(C)[C@H]2C[C@H]3Oc4c(ccc(O)c4C(=O)NCCc4ccccn4)[C@H](O)[C@@]3(O)[C@@H]1C2 257238217 HKADRKSNZSTEJT-VYQNVILESA-N 424.497 2.351 0 40 HEAB O=C1NCCN(C(=O)CN2CCCCCC2)[C@@H]1Cc1ccc(-c2cccnc2)cc1 257248030 JBSUFRBTPFQTCL-JOCHJYFZSA-N 406.530 2.494 0 40 HEAB O=C(O)CC1(CC(=O)NC[C@@]2(O)CCN(c3ccnc4cccnc34)C2)CCCC1 257331624 XTPOGFXRMBVZMV-QFIPXVFZSA-N 412.490 2.112 0 40 HEAB C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@H]2C(=O)[C@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 299817771 SOGONHOGEFLVPE-RWECYRDZSA-N 416.514 2.392 0 40 HEAB O=C(c1cccs1)N1CC2(C1)CN(c1ncccn1)C[C@]21C(=O)Nc2ccccc21 306129993 ITMOILZBRNJHLP-QFIPXVFZSA-N 417.494 2.391 0 40 HEAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)NCCO 408636850 UXOYDRLJNLTSBR-UHFFFAOYSA-N 419.286 2.282 0 40 HEAB Cc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408669417 VZACARPHGOBIKX-YDOWWZDFSA-N 404.850 2.161 0 40 HEAB O=S(=O)(NC[C@@](O)(c1ccccc1)C1CCOCC1)c1cccc2nsnc12 575611592 GLCIPHFUAMLFGA-LJQANCHMSA-N 419.528 2.284 0 40 HEAB CC(C)(C)c1noc(-c2ccccc2C(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)n1 589997572 VOUVKRRSYSZWKX-CYBMUJFWSA-N 406.508 2.188 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)[C@H](C)n3nc(C(F)(F)F)ccc3=O)CC2)cc1 1888919555 CPWBDISXDSIFEW-ZDUSSCGKSA-N 422.407 2.375 0 40 HEAB Cc1cc(C)c2[nH]c(CCC(=O)NC[C@]3(O)CCCN(c4cc(C)ncn4)C3)nc2c1 2037880094 XWPKLWCEUWADSB-HSZRJFAPSA-N 422.533 2.358 0 40 HEAB CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NCCc1ccc(F)cc1 3240944 BIVACRTWVOEASY-FQEVSTJZSA-N 400.450 2.482 0 40 HEAB O=C(OCC(=O)N1CCCc2ccccc21)c1ccc2c(=O)n3c(nc2c1)CCC3 3528990 DJYOCZFFPLHZAP-UHFFFAOYSA-N 403.438 2.479 0 40 HEAB C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 3982474 PGQOWJBTWKJAQR-YVEDNZMPSA-N 419.518 2.159 0 40 HEAB biogenic CC(=O)Nc1ccc(OCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 4349654 CZQVKMUJHIGQLI-GOSISDBHSA-N 402.472 2.244 0 40 HEAB CCc1cccc(O[C@@H]2O[C@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@@H](O)[C@H]2NC(C)=O)c1 4539527 AOXLQHNMFWGYAA-WKOLOUIMSA-N 413.470 2.333 0 40 HEAB Cc1cccc(C)c1NC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccccc1 4569134 PFWBOUWZMDEXSH-QGZVFWFLSA-N 415.515 2.211 0 40 HEAB CCOC(=O)C1=C(COC(=O)CCc2nc3ccccc3s2)NC(=O)N[C@H]1C 6085999 CMAWYFZFSBTBPJ-NSHDSACASA-N 403.460 2.291 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccn3)C2)cc1C 6626647 CFBGEIAAWXVDTC-MRXNPFEDSA-N 403.504 2.116 0 40 HEAB COC[C@@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(C)=O)cc1 6639425 UHPSMNAHTDMRQT-MRXNPFEDSA-N 418.515 2.231 0 40 HEAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnnn1-c1ccc(O)cc1 7293806 IOGLCPRTNLJSCF-GFCCVEGCSA-N 410.459 2.224 0 40 HEAB Cc1nn(C)c(C)c1NC(=O)CNC(=O)c1nccnc1-c1nc2ccccc2s1 10219493 FVLFPPHZTJVLHO-UHFFFAOYSA-N 421.486 2.472 0 40 HEAB C[C@H](C(=O)NCCCN1CCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 10278811 KLXSXTFONIUGBU-OAHLLOKOSA-N 401.960 2.487 0 40 HEAB COc1cc(-c2nnc(O)c3c2[C@@H](c2ccccc2OC)n2nnnc2N3)ccc1O 10297115 RGRKLJGMCKFXAY-GOSISDBHSA-N 419.401 2.253 0 40 HEAB CCc1nc2ccccc2c(=O)n1CC1(O)CCN(C(=O)CCc2cccnc2)CC1 12144074 IPKXQAQXSGTFDL-UHFFFAOYSA-N 420.513 2.340 0 40 HEAB O=C([C@H]1CN(Cc2nc(-c3ccsc3)no2)c2ccccc2O1)N1CCOCC1 12550131 PPYMUINNBKDLAS-QGZVFWFLSA-N 412.471 2.425 0 40 HEAB O=C1NC2(CCCC2)C(=O)N1CCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 12809803 KABXLZPEQSZZGQ-MRXNPFEDSA-N 413.474 2.376 0 40 HEAB CCOC(=O)C1=C(COC(=O)COc2ccc(C(C)(C)C)cc2)NC(=O)N[C@@H]1C 12856074 NARIVABDXDUALR-CYBMUJFWSA-N 404.463 2.425 0 40 HEAB COc1cccc(CNC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c1 12985342 GPKPYKOOMJVBDX-UHFFFAOYSA-N 400.454 2.300 0 40 HEAB O=C(CN1CCN(C(=O)c2ccc3c(c2)OCCCO3)CC1)Nc1cccc(F)c1 12992482 WDKHTBBENMECCW-UHFFFAOYSA-N 413.449 2.384 0 40 HEAB Cc1c(Cl)cccc1N(CC(=O)NCCCN1CCCCC1)S(C)(=O)=O 13670567 BNPYZUWATJWIAJ-UHFFFAOYSA-N 401.960 2.407 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@H](CC)N(c2ccc(C)cc2)S(C)(=O)=O)CC1 13713549 SRPOMIOADWTHNN-SFHVURJKSA-N 410.536 2.341 0 40 HEAB CN1CCN(C(=O)c2ccc(N3C(=O)CCC3=O)cc2)c2nc3ccccc3nc21 14901062 UPAPVKTYFMSFKV-UHFFFAOYSA-N 401.426 2.380 0 40 HEAB CN(C)S(=O)(=O)c1ccc2nc(NC(=O)[C@H]3COc4ccccc4O3)sc2c1 16913849 ZJGGURVNHDLWFK-OAHLLOKOSA-N 419.484 2.325 0 40 HEAB O=C1CCC[C@]2(CN(S(=O)(=O)Cc3ccccc3F)C[C@H]2c2cccnc2)N1 19349625 UXVNOTWKCTUZNY-FXAWDEMLSA-N 403.479 2.189 0 40 HEAB CCCn1c(SCc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)n[nH]c1=O 21686198 TWHKDHWYYNDAJD-UHFFFAOYSA-N 407.452 2.350 0 40 HEAB COc1ccccc1N1C[C@@H](C(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)CC1=O 22468356 DLWDNUJQJVBVJG-INIZCTEOSA-N 422.485 2.386 0 40 HEAB NC(=O)[C@@H]1Cc2ccccc2CN1Cc1nnc(C(=O)Nc2ccc(F)cc2)s1 22893193 ZNJIEQMMFDNIGB-INIZCTEOSA-N 411.462 2.342 0 40 HEAB O=C(Cn1cnc2c(oc3ccccc32)c1=O)Nc1ccc(N2CCOCC2)nc1 22995349 FLPHGUZHGTWBKH-UHFFFAOYSA-N 405.414 2.013 0 40 HEAB O=C(Cn1c(CN2CCOCC2)nc2ccccc2c1=O)N1CCCc2ccccc21 23820000 GSMFDKPHXXQWQA-UHFFFAOYSA-N 418.497 2.208 0 40 HEAB CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cccc(CN2C(=O)CNC2=O)c1 24646515 ICDWPLSGKUOLKK-UHFFFAOYSA-N 414.849 2.103 0 40 HEAB CCn1nc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2c1=O 25777965 VLFYYHLLIZTFSW-UHFFFAOYSA-N 420.469 2.103 0 40 HEAB COc1ccccc1[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 32681995 SWYDYYPSZSGNPJ-HNNXBMFYSA-N 403.504 2.368 0 40 HEAB COC(=O)c1cccc(NC(=O)Cn2c(C)nc3c(cnn3-c3ccccc3)c2=O)c1 32810312 HZTFEGDRSNTZHT-UHFFFAOYSA-N 417.425 2.316 0 40 HEAB CC[C@H](OC(=O)c1ccc(N2CCCS2(=O)=O)cc1)C(=O)Nc1cc(C)on1 32837685 OUHPXZHTVGPGKH-HNNXBMFYSA-N 407.448 2.097 0 40 HEAB CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cn1 44843264 ULSIMDNKEFFLQJ-UHFFFAOYSA-N 409.895 2.280 0 40 HEAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)NC(C)(C)C)c1=O 67205616 YKCIYAATYCYHNE-UHFFFAOYSA-N 401.488 2.196 0 40 HEAB Cn1cccc(C(=O)N2CCc3nc(NC(=O)c4cccs4)sc3C2)c1=O 77192092 JWPKPSGBNIZLFL-UHFFFAOYSA-N 400.485 2.354 0 40 HEAB CC[C@H](C)c1ccccc1OCC(=O)Nc1cccn(CCS(C)(=O)=O)c1=O 89942702 SLXVXBLIWJNEFK-HNNXBMFYSA-N 406.504 2.424 0 40 HEAB COc1cccc(C[C@H](NC(=O)C(=O)Nc2cnn(-c3ccncc3)c2)C2CC2)c1 95461201 DKFLAKGUEWHLRH-FQEVSTJZSA-N 405.458 2.352 0 40 HEAB COc1ccc(-c2ccc(=O)n(CC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)n2)c(F)c1 95475370 UDGLVRNCQHXENX-IVZQSRNASA-N 415.465 2.212 0 40 HEAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)N1CC[C@]2(O)CCCC[C@@H]2C1 95476452 YJSTZSJNNDVISE-DBXWQHBBSA-N 406.548 2.241 0 40 HEAB CC(C)(C)n1ncn(CC(=O)Nc2ccc(I)cc2)c1=O 95992768 HFYFCEUWYMRXSY-UHFFFAOYSA-N 400.220 2.043 0 40 HEAB COc1ccc(CN2C[C@H](C(=O)NCCc3nc(C)cs3)CC2=O)cc1OC 96232788 KUOXIYNTRZEJAV-OAHLLOKOSA-N 403.504 2.176 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2)CC1 100164592 MZDCJAPBIUAZNA-ROUUACIJSA-N 413.474 2.281 0 40 HEAB COCC(=O)N1CCC[C@@H]1c1cc2nc(C3CCN(C(C)C)CC3)cc(O)n2n1 100213101 HXLUHYJCDSRGBP-GOSISDBHSA-N 401.511 2.333 0 40 HEAB COc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]12 101410474 JLPLDXBIQJGJAB-KEYYUXOJSA-N 408.435 2.173 0 40 HEAB Cc1nnc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)s1 101421070 WYTLOKUMSCCBSU-WOYTXXSLSA-N 408.483 2.203 0 40 HEAB COc1ccccc1CNC(=O)[C@H](C)N(c1ccc(OC)c(OC)c1)S(C)(=O)=O 220230162 VSXBMJPKWODEAP-AWEZNQCLSA-N 422.503 2.183 0 40 HEAB Cc1cc(C)cc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)c1 225243432 GSXJWCNFGZOZLW-QGZVFWFLSA-N 404.488 2.026 0 40 HEAB C[C@@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NC[C@H]2CCCO2)n1 260723360 XXDZWDRFTQGWGM-HZPDHXFCSA-N 420.583 2.157 0 40 HEAB O=c1c2c(nc3n1CC1(CCN(CC4CC4)CC1)C3)CCN(Cc1cccnc1)C2 306132238 LCOZEAIUZPMKTB-UHFFFAOYSA-N 405.546 2.245 0 40 HEAB Cc1cnc(O)n1-c1ccc([C@H](C)NC(=O)NCCNC(=O)c2cccnc2)cc1 514228815 KQQBQTNNPBVIDL-HNNXBMFYSA-N 408.462 2.072 0 40 HEAB O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1NCc1cccc(Cl)c1)C(Cl)(Cl)Cl 575420705 JHLNUBKQIQZOHT-WDEREUQCSA-N 420.145 2.082 0 40 HEAB Cc1ccc(N2C[C@@H](C(=O)NCc3nnc4n3C[C@@H](C(F)(F)F)CC4)CC2=O)cc1 575607752 PARBCINVNQMUED-KBPBESRZSA-N 421.423 2.381 0 40 HEAB CCO/C([O])=C(/CCc1ccccc1)N/C(C)=C(/O)[N+]1=C(C(=O)O)CN(C)C1=O 1560407591 UNQYEMIMFVFTPT-GHRIWEEISA-O 403.435 2.195 0 40 HEAB Cc1cc(OCC2CCN(C(=O)C[C@H]3CSc4nc(C)cc(=O)n43)CC2)ncn1 1565522973 WKWLIIVRWJYHJA-INIZCTEOSA-N 415.519 2.005 0 40 HEAB O=C([C@H]1CCOC1)N1CCCN(c2ccc3nnc(-c4cccc(F)c4)n3n2)CC1 1775972812 WXNXJVSXVNNTLT-INIZCTEOSA-N 410.453 2.006 0 40 HEAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2 2651706 FPYCANZRYOYAGA-SFHVURJKSA-N 423.425 2.126 0 40 HEAB O=C(Cn1cc(S(=O)(=O)CC(=O)N2CCCCC2)c2ccccc21)N1CCCC1 4272493 PIJLFAHNNZORII-UHFFFAOYSA-N 417.531 2.050 0 40 HEAB CCCCc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCCO)c(=O)n(C)c4nc23)cc1 4303862 WYLMGOVRMXRQAR-UHFFFAOYSA-N 423.517 2.480 0 40 HEAB COC(=O)CN1C(=O)S/C(=C/c2cc(OC)c(O)cc2Br)C1=O 4551647 PMYMKMGBOVIZNX-NYYWCZLTSA-N 402.222 2.373 0 40 HEAB COc1cn(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)Nc1ccc(C(N)=O)cc1 5150030 XXWHNEJZRJUCGI-CYBMUJFWSA-N 408.414 2.164 0 40 HEAB CCCn1c(=O)c(CCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 6560667 MSPGFWZKUTUNJL-UHFFFAOYSA-N 416.481 2.490 0 40 HEAB C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 6571164 MVPHMPSUUZZHMG-OAHLLOKOSA-N 407.923 2.356 0 40 HEAB CN(CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N(C)C)Cc1ccccc1 7340113 AYFCCYZADNSLPR-UHFFFAOYSA-N 404.536 2.073 0 40 HEAB COc1ccccc1CNC(=O)[C@H](C)OC(=O)CCN1C(=O)COc2ccccc21 8256074 RFXZJUFXTSGVPN-HNNXBMFYSA-N 412.442 2.059 0 40 HEAB O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)Nc1ccc2c(c1)OCO2 8280903 QFFVEIMFVPSYDQ-UHFFFAOYSA-N 403.398 2.409 0 40 HEAB O=C(OCC(=O)N1CCN(C(=O)Nc2ccccc2)CC1)c1c(F)cccc1F 8985254 VCGZMXVZRCUFFO-UHFFFAOYSA-N 403.385 2.498 0 40 HEAB O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)NCc1ccc2c(c1)OCO2 8986081 WUBNUBMRMGZOII-UHFFFAOYSA-N 416.499 2.279 0 40 HEAB COC(=O)[C@H](Cc1ccccc1)NC(=O)CCCn1cnc2c(C)cccc2c1=O 10746860 GUWDWQFVYWGHOP-IBGZPJMESA-N 407.470 2.386 0 40 HEAB COc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)cc1OC 11666386 WBDRPGLJISDTAC-UHFFFAOYSA-N 423.404 2.353 0 40 HEAB CS(=O)(=O)N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccs2)CC1 11720210 FCDOOGGJTYMYLX-UHFFFAOYSA-N 416.528 2.318 0 40 HEAB CCNC(=S)N1CCN(c2nc3sc4c(c3c(=O)n2CC)CCCC4)CC1 12389766 KXXKCPIRAVRBOY-UHFFFAOYSA-N 405.593 2.373 0 40 HEAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CNC(=O)c1cccc(F)c1 12942609 WAQSEJYNYOBCRI-UHFFFAOYSA-N 416.840 2.494 0 40 HEAB COC(=O)[C@H](CC(C)C)NC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 13001356 NTHIRUBEVNDQRR-SFHVURJKSA-N 406.504 2.164 0 40 HEAB CCn1nc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c2ccccc2c1=O 13295362 LRAGMZVAGFHQOQ-UHFFFAOYSA-N 412.471 2.209 0 40 HEAB CC(=O)N1CCC(C2CCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)CC1 15080469 DFFNIYZASYWUKK-HXUWFJFHSA-N 401.482 2.428 0 40 HEAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1CCc1ccccc1 16022326 WDEINBOUOXDXJQ-CMCWBKRRSA-N 401.466 2.156 0 40 HEAB Cc1nc(C[C@H](NC(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc(=O)[nH]1 19285372 YBMDPEFOASHJBP-SFHVURJKSA-N 406.421 2.062 0 40 HEAB CC(C)(C)NC(=O)CN1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 22531087 LCNHHFXLAVBSAQ-UHFFFAOYSA-N 421.485 2.317 0 40 HEAB COc1cc2ncn(CCC(=O)Nc3ccc4c(c3)OCCO4)c(=O)c2cc1OC 32104938 HBZPFQPOOVUQHR-UHFFFAOYSA-N 411.414 2.214 0 40 HEAB O=c1ncc2c(cnn2[C@H]2CCS(=O)(=O)C2)n1Cc1ccc(C(F)(F)F)cc1 32642272 MWGFMDZGKAZNOX-ZDUSSCGKSA-N 412.393 2.020 0 40 HEAB CCCN(C[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C 32755623 UUDQCWMBRMWOCG-AWEZNQCLSA-N 418.471 2.372 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NCc1ccccc1 35361623 BGAYFVFZSYJKFN-UHFFFAOYSA-N 423.538 2.463 0 40 HEAB CS(=O)(=O)c1ccc(C(=O)NC2CCN(C(=O)c3ccccc3F)CC2)cc1 40105367 HNUIVCRYUFXVQY-UHFFFAOYSA-N 404.463 2.264 0 40 HEAB CCN1CCN(Cc2ccc(CNC(=O)Cc3ccc4c(c3)OCCO4)cc2)CC1 48843691 BVVWDPDHZULIPO-UHFFFAOYSA-N 409.530 2.454 0 40 HEAB Cc1ccc(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)c(C)c2)cc1 55408391 RLFZTANPTQXDRM-OALUTQOASA-N 411.520 2.172 0 40 HEAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN(C)Cc1nc3ccccc3s1)C2=O 57378797 YVGODMFFGDANTK-UHFFFAOYSA-N 415.519 2.260 0 40 HEAB Cc1cccnc1NC(=O)[C@@H]1CCCN(C(=O)c2cccc(N3CCNC3=O)c2)C1 70038872 KSHJCJIRHXEQMX-QGZVFWFLSA-N 407.474 2.411 0 40 HEAB CN(Cc1nc2ccccc2s1)C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1=O 72294733 CLYRCAJDRRLMBE-UHFFFAOYSA-N 418.519 2.334 0 40 HEAB COc1ccc(NS(=O)(=O)c2cnc3c(c2)c(C)nn3C)c(Br)n1 84067852 MMVIFBWOHUIJIP-UHFFFAOYSA-N 412.269 2.244 0 40 HEAB Cc1nc(S(=O)(=O)Nc2cccnc2N2C(=O)O[C@@H](C(F)(F)F)[C@@H]2C)cn1C 89709022 OOQJTMSOGPVBRS-QPUJVOFHSA-N 419.385 2.200 0 40 HEAB CCCS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nc(C(C)C)nn2C)cc1F 95448001 WQCMQMMWZHULAU-UHFFFAOYSA-N 419.504 2.030 0 40 HEAB CN(C)CCN(C(=O)Nc1ncc(-c2ccccc2)s1)[C@@H]1CCS(=O)(=O)C1 95462285 PCSGQHJJFKCDNN-OAHLLOKOSA-N 408.549 2.393 0 40 HEAB CCOC(=O)CCNC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O 95929304 UHBYBXWTWONSBC-FQEVSTJZSA-N 408.458 2.079 0 40 HEAB Cc1nn(C)c(=O)c(-c2nnn(CC(=O)O[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)n2)c1C 104020044 OMBZURZNFFPLMG-VBNZEHGJSA-N 402.499 2.055 0 40 HEAB COc1ccc(-c2noc(CNS(=O)(=O)c3cc(F)ccc3OC)n2)c(OC)c1 223782117 AMSSLWGGWQKBTP-UHFFFAOYSA-N 423.422 2.380 0 40 HEAB CNC(=O)c1ccc(-c2cccc([C@@H]3CN(c4cc(C)nc(C)n4)CCO3)n2)cn1 257264263 LTQYSENOXSGNIW-FQEVSTJZSA-N 404.474 2.488 0 40 HEAB COc1cccc(-c2cncc([C@H]3CN(C(=O)CCc4nc(C)no4)CCO3)n2)c1 257273808 NIHBFNXHWHEVFT-LJQANCHMSA-N 409.446 2.376 0 40 HEAB O=C(NCc1ccc2c(c1)CCS2(=O)=O)[C@H]1CCCN(C(=O)c2ccccc2)C1 531552260 FANJZMGOXYTOGH-IBGZPJMESA-N 412.511 2.185 0 40 HEAB CC(=O)NCc1ccc(-c2nc(-c3cccc([C@@]4(C)NC(=O)NC4=O)c3)no2)cc1 545795389 FOSUDAZMAHWYST-OAQYLSRUSA-N 405.414 2.094 0 40 HEAB Cc1ccc(OCC2CCN(S(=O)(=O)c3ccc(-n4cccn4)cc3)CC2)nn1 1775969922 RUVKTZTWTXPDGY-UHFFFAOYSA-N 413.503 2.450 0 40 HEAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C)CC(=O)N32)c(OC)c1 2096661 LTOKCVCKJPYEAG-PGRDOPGGSA-N 405.454 2.500 0 40 HEAB biogenic CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)CC1 4670176 UTCFMLGAFOEWJI-GOSISDBHSA-N 422.547 2.197 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1 5316131 BMCWOIWXOUBLDW-UHFFFAOYSA-N 414.487 2.066 0 40 HEAB Cc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c(C)o1 7063010 LFOWGFPXNXYWED-UHFFFAOYSA-N 406.460 2.476 0 40 HEAB COc1cccc(NC(=O)CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c1 7458141 DMSMIUUJQREXGW-OAHLLOKOSA-N 410.474 2.329 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccc(F)cc2F)cc1 7728443 CQQOLJOKPLXVCA-LBPRGKRZSA-N 412.414 2.122 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(Cc1cccnc1)C1CC1 7909795 LCMIXZMMCFSLMP-UHFFFAOYSA-N 415.515 2.216 0 40 HEAB Cc1ccc(Cn2c(SCC(=O)Nc3cc(C)n[nH]3)nc3nccnc3c2=O)cc1 9406447 JFQNJCUKFBHNHF-UHFFFAOYSA-N 421.486 2.306 0 40 HEAB CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC(=O)NC1CCCC1 9721752 VCVMAKOEBFDSLJ-HYSAVQALSA-N 408.520 2.203 0 40 HEAB O=C1Oc2ccc(Br)cc2[C@H]2c3sc(=O)[nH]c3S[C@@H](C(=O)O)[C@H]12 9973255 YADKFDAQGLEUEA-NQMVMOMDSA-N 414.258 2.425 0 40 HEAB NS(=O)(=O)c1ccc(CNC(=O)c2cc(C3CC3)nn2-c2ccccc2)s1 12878175 SSSPXNVMNJZOJY-UHFFFAOYSA-N 402.501 2.389 0 40 HEAB COC(=O)C1CCN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)CC1 13613591 SNOOWEFZWXBUHE-UHFFFAOYSA-N 423.318 2.171 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(NC(C)=O)cc2)Oc2ccccc21 13683507 ZRPCMMITHUXANS-GOSISDBHSA-N 403.460 2.201 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](c3nnc4ccccn34)C2)cc1 13689905 YBQWBSHMYLQRKF-INIZCTEOSA-N 414.487 2.474 0 40 HEAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CCc2nc(-c3ccc(F)cc3)no2)C1=O 14246850 DZVGUQZCSFYDSN-OAQYLSRUSA-N 423.404 2.307 0 40 HEAB CC(=O)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc(CN2C(=O)CNC2=O)cc1 18591872 LXOUHVXYCYURBN-CQSZACIVSA-N 423.425 2.125 0 40 HEAB O=c1[nH]c(-c2ccccn2)nc2c1CCN(Cc1c[nH]nc1-c1ccc(O)cc1)C2 19402303 ZDSUHCVEBWWYQN-UHFFFAOYSA-N 400.442 2.486 0 40 HEAB Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCC(c2nnc3n2CCCCC3)CC1 19577914 DPUHKYDRORJEDA-UHFFFAOYSA-N 412.947 2.268 0 40 HEAB Cc1ncncc1C(=O)N[C@@H]1CCc2ccc(S(=O)(=O)NC3CCCC3)cc21 19749550 FUVHZGFFFNVGSK-LJQANCHMSA-N 400.504 2.423 0 40 HEAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccccn2)N1CCN1CCOCC1 20308132 OXOPAUXGKFWVFW-IBGZPJMESA-N 409.417 2.205 0 40 HEAB COc1cccc(N2C[C@H](C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)CC2=O)c1 20725019 OUDHUGNGFQDSDS-OAHLLOKOSA-N 403.479 2.127 0 40 HEAB CCOC(=O)c1c(NC(=O)CN2CCN(C)CC2)sc2c1CC(C)(C)NC2(C)C 22037439 JECVBRUYUSLWPR-UHFFFAOYSA-N 422.595 2.270 0 40 HEAB C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22039587 UTYWLAWIPRQGRK-HNNXBMFYSA-N 411.458 2.289 0 40 HEAB Cc1ccc([C@@H](CNC(=O)c2cc(-c3cnn(C)c3)on2)N2CCN(C)CC2)cc1 22888261 YJCVPFCTBSRHKH-HXUWFJFHSA-N 408.506 2.102 0 40 HEAB COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)N4CCCCC4)cc3)c(=O)c2cc1OC 23126509 KSZYXQSZIWEZPZ-UHFFFAOYSA-N 423.469 2.381 0 40 HEAB CCOc1ccc(-c2nc3s/c(=C4\C(=O)N(C)c5ccccc54)c(=O)n3n2)cc1 26841202 OHFPRXMSGQPELZ-MSUUIHNZSA-N 404.451 2.111 0 40 HEAB Cn1cc(C(=O)NCCNC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)c2ccccc21 32072760 IKDJFRBXYAJVBP-OAHLLOKOSA-N 422.460 2.217 0 40 HEAB O=C(O)CCn1cc([C@H](C(=O)O)N2CCOCC2)c2cc(Br)ccc21 36359116 WCEBKODWIKIXPY-MRXNPFEDSA-N 411.252 2.336 0 40 HEAB C[C@@H](C(=O)N(C)C1CCCCC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 36406127 WXRKWAULHJBVOU-INIZCTEOSA-N 411.543 2.312 0 40 HEAB COC[C@H](C)NC(=O)COC(=O)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C 39642001 ZZNMPRJNZPMYNE-KXBFYZLASA-N 406.523 2.433 0 40 HEAB Cn1c(=O)n(C)c2cc(NC(=O)c3ccc(NS(C)(=O)=O)cc3Cl)ccc21 44903382 APOXLTJRXUYDEN-UHFFFAOYSA-N 408.867 2.154 0 40 HEAB Cn1nnnc1-c1cccc(NC(=O)NCCCS(=O)(=O)Cc2ccccc2)c1 47825542 SMURWWSNEKMJPO-UHFFFAOYSA-N 414.491 2.004 0 40 HEAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)N[C@@H]1CCS(=O)(=O)C1 52602342 CISAHEKIXKSOQM-GFOMBABLSA-N 408.483 2.251 0 40 HEAB O=C(CN1CCN(C(=O)N2CCOCC2)CC1)Nc1ccc(Cl)c(Cl)c1 56978323 VOUNYNWIGRNYGL-UHFFFAOYSA-N 401.294 2.002 0 40 HEAB CCOC(=O)[C@@H]1CC(=O)N(c2ccc(N3CCN(C(=O)CC)CC3)c(Cl)c2)C1 57332455 KTSIEAUEJIPQJW-CQSZACIVSA-N 407.898 2.315 0 40 HEAB C[C@H](NC(=O)N1CCN(c2cccc(Cl)c2)CC1)C(=O)NCc1ccncc1 61719218 ZRZYPODOOUBNAX-HNNXBMFYSA-N 401.898 2.272 0 40 HEAB O=C(CN1C[C@H](N2CCCC2)[C@H](O)C1)N(CCc1ccccc1)Cc1cccs1 72308556 CHJKWUIGTDHSGX-FCHUYYIVSA-N 413.587 2.460 0 40 HEAB COc1ccccc1N1CCN(Cc2nc(N)nc(NCc3ccccc3)n2)CC1 72470680 RDOIKIRMAVRMPG-UHFFFAOYSA-N 405.506 2.397 0 40 HEAB Cn1nc(C2CCN(C(=O)Cn3cnc4ccccc43)CC2)n(-c2ccccc2)c1=O 77135542 GRBIRVSQAXNQQM-UHFFFAOYSA-N 416.485 2.327 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCCc2cccc(OC)c2)cc1 225455653 ZSJSPJSZMPYHBR-UHFFFAOYSA-N 406.504 2.073 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O 225853541 KHVCFPHMOVJFLK-UHFFFAOYSA-N 408.451 2.403 0 40 HEAB Cn1cnc(S(=O)(=O)N2CCCN(C(=O)c3cc4ccccc4s3)CC2)c1 238810715 AFQCOXKUEZFZKM-UHFFFAOYSA-N 404.517 2.172 0 40 HEAB COCCN1CC[C@@]2(CN(C(=O)c3ccco3)C[C@H]2c2cn(C(C)C)cn2)C1=O 306137970 RLJLGMCEBUUHGG-KKSFZXQISA-N 400.479 2.162 0 40 HEAB CC1CCN([C@H](CNC(=O)c2cc(S(=O)(=O)N(C)C)c[nH]2)c2ccccc2)CC1 617399871 CMWHQBSDJDOOJR-HXUWFJFHSA-N 418.563 2.468 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)N1CC(Cn2cc(Br)cn2)C1 1889211678 PGRJCPVUCQMXKA-UHFFFAOYSA-N 404.261 2.114 0 40 HEAB COc1ccc(-n2nnnc2SCC(=O)c2ccc3c(c2)OCCO3)cc1OC 932339 CTLOHCGETFDDOY-UHFFFAOYSA-N 414.443 2.426 0 40 HEAB O=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)NCc1ccc2c(c1)OCO2 2662055 XAHOMGFSKQBPTG-QGZVFWFLSA-N 414.439 2.078 0 40 HEAB CC(=O)NCc1ccc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)cc1 3349215 KQHCABZREKOCDJ-UHFFFAOYSA-N 401.532 2.266 0 40 HEAB CCOc1ccc(CN(C)C(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 3446332 PPHLVFLVSDVZPG-UHFFFAOYSA-N 416.474 2.500 0 40 HEAB Cc1ccc2cc(CCNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c(=O)[nH]c2c1 4032849 YOGJABXGDCMXFM-UHFFFAOYSA-N 413.499 2.059 0 40 HEAB COCCCNC(=S)N(CCN(C)C)Cc1cc2ccc(C)c(C)c2[nH]c1=O 4133496 RAKRCQPQQAREGE-UHFFFAOYSA-N 404.580 2.420 0 40 HEAB CCc1ccc(NC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cc1 4569066 MDSDWJYUJFNRMO-SFHVURJKSA-N 415.515 2.157 0 40 HEAB COC(=O)c1ccc(COC(=O)CNS(=O)(=O)/C=C/c2ccc(C)cc2)cc1 4876544 UBMZPVHOPPXXJB-VAWYXSNFSA-N 403.456 2.415 0 40 HEAB CCc1ccccc1-n1c(C)c(C)n2c3c(=O)n([C@H](C)C(C)=O)c(=O)n(C)c3nc12 4912151 DXCFCQDXMXUODY-CQSZACIVSA-N 407.474 2.468 0 40 HEAB CCOC(=O)c1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1 5153588 RVSBWYIWUIUUMW-UHFFFAOYSA-N 400.456 2.499 0 40 HEAB O=C1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1c1ccc2c(c1)OCCO2 5222279 CLMJJDVPZGJGCN-CYBMUJFWSA-N 408.863 2.195 0 40 HEAB CC(C)C[C@H](NC(=O)C1CCC(Cn2nnc3ccccc3c2=O)CC1)C(=O)O 5443456 HFBTYYNZKNDSJM-JMLCCBQJSA-N 400.479 2.213 0 40 HEAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NC1CCCCC1 5571861 VLVSPWJPOSLWFU-INIZCTEOSA-N 422.547 2.468 0 40 HEAB COC[C@H](C)n1c(SCC(=O)NC(=O)NC2CCCC2)nc2ccccc2c1=O 6175439 DGQHVDRGFGXKMW-ZDUSSCGKSA-N 418.519 2.464 0 40 HEAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1 6224879 AQJLJHKSXYFZMD-AGCIHXOGSA-N 401.469 2.255 0 40 HEAB Cn1c(=O)c2c(SCCOc3ccccc3)nc(C(C)(C)C)nc2n(C)c1=O 6589066 DAZAJAJFMDWAIQ-UHFFFAOYSA-N 400.504 2.496 0 40 HEAB O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1C(=O)NCc1ccco1 7287895 HZFZSHNFOPYPIJ-UHFFFAOYSA-N 410.430 2.013 0 40 HEAB COc1ccccc1NC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2cccnc21 8604734 RHYRDLLYSGRZBD-UHFFFAOYSA-N 422.466 2.315 0 40 HEAB CC1=NN(C(C)C)c2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2C1 8725059 DLPWALTYUWONGR-UHFFFAOYSA-N 400.870 2.203 0 40 HEAB COCCCNC(=O)C[C@@]1(NC(C)=O)C(=O)N(Cc2ccccc2)c2ccccc21 9306361 DDLDATCEFXETSW-QHCPKHFHSA-N 409.486 2.108 0 40 HEAB Cc1cc(C)n2nc(SCc3cccc(S(=O)(=O)N4CCOCC4)c3)nc2n1 9315158 AFMLBQWBNAVEKL-UHFFFAOYSA-N 419.532 2.054 0 40 HEAB COc1ccc(Cn2nnnc2S[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)cc1 9534713 BYKYFDDDOGEKQH-ZDUSSCGKSA-N 424.486 2.196 0 40 HEAB Cc1cnc(C(=O)OCC(=O)Nc2cc3c(cc2Br)OCCO3)cn1 10790232 KGJGDAIEIKETKP-UHFFFAOYSA-N 408.208 2.114 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)cc1 12249326 DYRKSSNUMACARK-UHFFFAOYSA-N 404.473 2.039 0 40 HEAB O=C(NCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccc(Br)o1 12323389 ORUDRMZANTWIDL-UHFFFAOYSA-N 414.219 2.394 0 40 HEAB Nn1c(SCC(=O)Nc2cccc(F)c2)nnc(Cc2ccc(Cl)cc2)c1=O 12347778 DUAMGCZZSQRHEI-UHFFFAOYSA-N 419.869 2.466 0 40 HEAB Cc1ccc(Br)cc1S(=O)(=O)N1C[C@H](C(N)=O)Oc2ccccc21 12879198 HTPWNFYFEVOZOF-CQSZACIVSA-N 411.277 2.199 0 40 HEAB O=C(NCc1ccco1)[C@@H]1[C@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 12892370 PJMCVSPUJCDYCE-IUBSTNSRSA-N 417.465 2.402 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(C)cc3)CC2)cc1 12927263 XFPKCMAVXBMPCD-UHFFFAOYSA-N 424.544 2.135 0 40 HEAB O=C(COC(=O)CNS(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)c(Cl)c1 13075122 GJFDDGVMNLPQQS-UHFFFAOYSA-N 418.805 2.078 0 40 HEAB CC(C)[C@H](NC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1)C(=O)O 13734892 VTCPAVSQPNVJLB-IBGZPJMESA-N 400.479 2.064 0 40 HEAB O=C(CCc1ccc(-c2ccccc2)o1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14083347 GPHMGTNZXACPGI-SFHVURJKSA-N 402.516 2.211 0 40 HEAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CN2CCN(c3ccccn3)CC2)C1=O 14187190 KXUFDFZRBMCKJT-JOCHJYFZSA-N 409.490 2.027 0 40 HEAB COc1ccc(CCNC(=S)N2CCCN(CC(=O)NC(C)(C)C)CC2)cc1 15480267 DCPAPCGEFSPXCB-UHFFFAOYSA-N 406.596 2.035 0 40 HEAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1 16089109 KHRRGVIJLGDHFX-UHFFFAOYSA-N 403.504 2.160 0 40 HEAB O=C(COC[C@H]1CCCCO1)N1CCC[C@@H]([C@@H]2C[C@H](C(F)F)n3ncnc3N2)C1 19407000 UZGIFPAJTDJYKP-LVQVYYBASA-N 413.469 2.093 0 40 HEAB CCCn1ncc(CN2CCc3nc4cc(OC)c(OC)cc4c(=O)n3CC2)c1C 19525957 FQHXPWVBYOFEPF-UHFFFAOYSA-N 411.506 2.387 0 40 HEAB COCCn1nnnc1[C@H](c1ccc(F)cc1)N1CCN(C2CCCCC2)CC1 19593953 IFUYWITZQNSCKR-FQEVSTJZSA-N 402.518 2.498 0 40 HEAB COCCC(=O)N1CCC[C@H](c2nc(N(C)C)ncc2-c2ccc(C(N)=O)cc2)C1 19694046 RGWOBSLNTULQQN-KRWDZBQOSA-N 411.506 2.051 0 40 HEAB O=S(=O)(NCCc1csc(-c2ccncc2)n1)c1ccc2c(c1)OCCO2 19942563 BVLYSMKGCMZAHC-UHFFFAOYSA-N 403.485 2.497 0 40 HEAB CCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(CN3CCOCC3)c3ccccc32)cc1 19991167 SMXWFWYHOOVAPZ-QHCPKHFHSA-N 410.470 2.182 0 40 HEAB COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3cc(C)ccc3C)c2N)c1 20575014 QJGXUNZXMMIGOT-UHFFFAOYSA-N 424.461 2.385 0 40 HEAB NC(=O)Cn1cc(CN2CCN(CCOc3ccccc3F)CC2)c2ccccc21 22580090 INJLTSYNIDZAFJ-UHFFFAOYSA-N 410.493 2.462 0 40 HEAB O=C(Cn1nc2c(c1NC(=O)Cc1cccs1)CSC2)NC[C@@H]1CCCO1 23139123 XLOZZCJYGGJNBH-LBPRGKRZSA-N 406.533 2.168 0 40 HEAB CC(=O)Nc1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c1 30859021 YTELVVOUCIRJES-UHFFFAOYSA-N 408.455 2.036 0 40 HEAB C[C@@H]1NC(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)=NN(c2ccccc2)C1=O 32820742 XUTJGJWMBFKGML-KRWDZBQOSA-N 416.485 2.228 0 40 HEAB COC(=O)CNC(=O)c1sc2ncn(Cc3ccc(Cl)cc3)c(=O)c2c1C 36359082 XGGXZAYXCFGZLO-UHFFFAOYSA-N 405.863 2.371 0 40 HEAB Cc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1 36398708 OUBBOSKUTLWRAQ-UHFFFAOYSA-N 413.543 2.429 0 40 HEAB CC(C)c1noc(COC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)n1 40049430 NCCYBDYCHILWJN-OKILXGFUSA-N 423.491 2.348 0 40 HEAB Cc1ccc2c(=O)c(C(=O)N3CCC(C(=O)NCc4ccccc4)CC3)c[nH]c2n1 40122817 GZXYVYDSGRQFMN-UHFFFAOYSA-N 404.470 2.400 0 40 HEAB O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccc(Cl)c(N2C(=O)CCS2(=O)=O)c1 41181987 MLJSPQJVTIADNR-UHFFFAOYSA-N 424.818 2.063 0 40 HEAB CCn1c(=O)[nH]c2cc(C(=O)NCC(C)(C)N3C[C@@H](C)C[C@H](C)C3)ccc2c1=O 58218615 ALHFPDLDAJYMNW-GJZGRUSLSA-N 400.523 2.196 0 40 HEAB CC(=O)N1CCc2cc(C(=O)NCc3ccc(N4CCCN(C)CC4)nc3)ccc21 58393806 FENCMALKCNAACJ-UHFFFAOYSA-N 407.518 2.063 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)Nc1nnc([C@@H]2CC(=O)N(c3ccccc3)C2)o1 62022974 HYSOSGJPNPVYMK-CYBMUJFWSA-N 419.397 2.137 0 40 HEAB CC(=O)Nc1ccc(NC(=O)Cn2ccn(-c3cc(F)ccc3C)c(=O)c2=O)cc1 67320428 GNFZATGXDYFJNS-UHFFFAOYSA-N 410.405 2.044 0 40 HEAB Cc1csc(NC(=O)[C@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2N3)n1 72326839 IBNLISQUKLPMFS-RNODOKPDSA-N 413.503 2.343 0 40 HEAB Cn1cnc(S(=O)(=O)N2CC[C@@H](c3cc(CCOc4ccccc4F)[nH]n3)C2)c1 72371764 QIOITKLSWXVFNF-CQSZACIVSA-N 419.482 2.082 0 40 HEAB Cc1cc(NC(=O)CCc2nc(-c3ccccc3)no2)n([C@H]2CCS(=O)(=O)C2)n1 72403026 LWLIZJSDUFDGCQ-HNNXBMFYSA-N 415.475 2.172 0 40 HEAB CSCC[C@H](NC(=O)Cn1nc(-c2ccco2)ccc1=O)c1nnc2ccccn12 96118056 DKPLEONGZSEQRD-HNNXBMFYSA-N 424.486 2.157 0 40 HEAB O=C(NCc1ccncc1)[C@H]1C[C@]2(CO1)CN(C(=O)c1cccnc1)c1ccccc12 96262941 PTYVJRUHUGMBKP-ZJSXRUAMSA-N 414.465 2.480 0 40 HEAB COc1ccc(Cn2nc(C)c(N3C(=O)[C@H]4[C@@H]5CC[C@H](O5)[C@@H]4C3=O)c2C)cc1OC 102016480 OKUKLCFWJLYXDE-CAMMJAKZSA-N 411.458 2.232 0 40 HEAB Cc1ccc(-n2ncc([C@@H](C)NC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)cc1 102424911 VHUZUZOMCKFORI-XZKAFTKBSA-N 418.497 2.473 0 40 HEAB 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)CC[C@H](O)C[C@H]1[C@H](O)[C@@H]3O 139277142 COCMFMBNEAMQMA-VKMSRYBHSA-N 424.578 2.420 0 40 HEAB COc1ccc(OC)c(CNS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)c1 223887599 NHCNBFGVQZUEFA-UHFFFAOYSA-N 420.487 2.318 0 40 HEAB O=S(=O)(NCc1nccc(N2CCOCC2)n1)c1cc(Cl)ccc1Cl 224173889 WEGVYZOGRVRGTI-UHFFFAOYSA-N 403.291 2.099 0 40 HEAB Cc1nn(C(F)F)cc1S(=O)(=O)N1CC[C@H](c2n[nH]cc2-c2ccnc(N)c2)C1 257319550 VSZGHNVRFGDVJM-LBPRGKRZSA-N 423.449 2.132 0 40 HEAB CCC[C@H]1N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2C(C)=C1C(=O)OCC 408729703 CCCFEQMKRMYWKP-AYCSXLNKSA-N 414.483 2.063 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)N3CCN(c4ccc(C5CC5)nn4)CC3)CC2=O)c1 575620690 SFBXNCJQJFRELT-KRWDZBQOSA-N 421.501 2.064 0 40 HEAB CCc1cnc(OC2CCN(C(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2)nc1 1775973530 IYCWDNSQUSRMSY-UHFFFAOYSA-N 408.458 2.376 0 40 HEAB CCn1cnc2c(N3C[C@H]4CN(C(=O)Nc5ccc(OC)cc5)C[C@@H]4C3)ncnc21 1888930289 MKFFQJBTBBRFAZ-GJZGRUSLSA-N 407.478 2.455 0 40 HEAB O=C1NC(=O)[C@@](CCCC[C@]2(c3ccccc3)NC(=O)NC2=O)(c2ccccc2)N1 2273541 HIWCSJQVHKVCJA-FGZHOGPDSA-N 406.442 2.017 0 40 HEAB C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)C1=O 3593478 XNHZSPYSSJJOFX-FQEVSTJZSA-N 412.833 2.092 0 40 HEAB CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@]12C(=O)N(C)c1ccccc12 4295338 DHFLUJGFHVJHIE-HSZRJFAPSA-N 418.405 2.181 0 40 HEAB CCn1c(SCCN2CCCC2)nnc1[C@H]1CCCN(C(=O)[C@H]2CCCO2)C1 5001528 HYOXXMHTZLVUQO-DLBZAZTESA-N 407.584 2.371 0 40 HEAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Cc1ccccc1Cl)n2C 7154206 NLBYJNQPIGZWBM-UHFFFAOYSA-N 404.854 2.163 0 40 HEAB CSCC[C@H](NC(=O)c1ccco1)C(=O)N1CCN(C(=O)c2ccccc2)CC1 8427716 KNXBQQLMAHIIJS-KRWDZBQOSA-N 415.515 2.116 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCSCc1ccco1)c1ccc(F)c(F)c1 8498214 MQOMDGXPERLNSH-UHFFFAOYSA-N 404.460 2.373 0 40 HEAB CCOCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(CC)cc2)n(C)c1=O 8653978 SYIKFPCUDVIHKZ-OAHLLOKOSA-N 411.506 2.283 0 40 HEAB Cc1ccc(NCCCn2c(C)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1Cl 10049376 YVZDLOTVPJDVMN-UHFFFAOYSA-N 400.870 2.448 0 40 HEAB Cc1cn2c3c(=O)n(CCCc4ccccc4)c(=O)n(C)c3nc2n1CCCN(C)C 11666727 WQQMAGHECLBJKF-UHFFFAOYSA-N 422.533 2.042 0 40 HEAB O=C(Cn1c(=S)[nH]c2ccccc2c1=O)N1CCN(CCOc2ccccc2)CC1 12639313 VUPGHJSAFBMQJF-UHFFFAOYSA-N 424.526 2.282 0 40 HEAB CCN(Cc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(CNC(C)=O)cc1 12940481 YCZBHLDKFSNDBG-UHFFFAOYSA-N 404.488 2.305 0 40 HEAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1Cc2ccccc2S1 14521097 RCAQIKNYFVULBH-IBGZPJMESA-N 418.540 2.041 0 40 HEAB CN(CC(=O)N1CCC[C@H]1c1ccc(Cc2ccc(F)cc2)cn1)S(C)(=O)=O 19688374 YTWIYOZTFPVEBV-IBGZPJMESA-N 405.495 2.366 0 40 HEAB O=C(Cn1cc(C(=O)N(Cc2ccccn2)C2CC2)ccc1=O)NC1CCCCC1 19749370 NMCREAWQCMZWQR-UHFFFAOYSA-N 408.502 2.497 0 40 HEAB Cc1cccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(C)CC3)c(=O)[nH]c12 19826252 OZBYXDMMXNJHFB-FQEVSTJZSA-N 407.522 2.275 0 40 HEAB CCn1c(C)cc(O)c([C@H](c2ccc(OC)c(OC)c2)N2CCN(C)CC2)c1=O 22697305 DJPBZUFRQWSVPK-NRFANRHFSA-N 401.507 2.236 0 40 HEAB Cc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCOCC2)cc1 22851186 QNCPIQNEYVDNBX-GOSISDBHSA-N 404.488 2.076 0 40 HEAB Cc1cc(C)cc(NC(=O)CN2CCN(CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c1 22929908 BDJBUGVYDYXJNG-PMACEKPBSA-N 400.567 2.364 0 40 HEAB CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2OC)c1 24802779 SVAQGDQOZNUMRQ-CYBMUJFWSA-N 406.460 2.177 0 40 HEAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccc(F)cc2)cc1C 28209876 FYUQCTZGRRBRCS-INIZCTEOSA-N 406.435 2.461 0 40 HEAB C[C@H](C(=O)Nc1ncc(Cl)cc1Cl)n1nnc(-c2ccc(C(N)=O)cc2)n1 31761520 IMLJDUMFPLGHML-MRVPVSSYSA-N 406.233 2.341 0 40 HEAB Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)Nc1cccc(NS(N)(=O)=O)c1 32754171 WKQLHFOYXVHMFJ-GOSISDBHSA-N 418.519 2.394 0 40 HEAB CN(C)C(=O)c1ccc(NC(=O)[C@@H]2CS[C@@H](Cc3ccccc3F)C(=O)N2)cc1 40057521 AXZFTNCKQNEWRI-ROUUACIJSA-N 415.490 2.309 0 40 HEAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)COC2CCCCC2)c(=O)[nH]c1=O 40140494 STCGDFZOQILKTJ-UHFFFAOYSA-N 418.494 2.394 0 40 HEAB CCOc1ccc(CNC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 44912730 SUPRSTGAZDOJJI-IBGZPJMESA-N 404.488 2.319 0 40 HEAB O=C(NCCN1CCOCC1)c1ccn(-c2ccc3ccc(-c4ccncc4)cn23)n1 96155361 JKWLWQDFFKYKRP-UHFFFAOYSA-N 416.485 2.249 0 40 HEAB O=C(C1CCCC1)N1CCC[C@]2(C(=O)NCC3CC3)CN(c3ncccn3)C[C@@H]2C1 96251395 FZIULBVNRVAELE-CVDCTZTESA-N 411.550 2.238 0 40 HEAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 102108734 NRBZUSQHEVRNRF-JJQLJVSZSA-N 400.434 2.310 0 40 HEAB Cc1ccc(-n2ncc([C@H](C)NC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)cc1 102424916 VHUZUZOMCKFORI-SQDWVDAYSA-N 418.497 2.473 0 40 HEAB O=C(c1ccccc1)[C@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2C=CC=NN21 103529298 BUWQZFHYJRCEMK-HUYLIWGRSA-N 415.405 2.012 0 40 HEAB Cc1ccc(OC[C@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 219991174 PEKVILYVRXYLOF-KRWDZBQOSA-N 418.515 2.213 0 40 HEAB CCc1ccc(N([C@H](C)C(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 220276220 RHMFAWXHHSAIJV-CQSZACIVSA-N 404.488 2.449 0 40 HEAB COc1ccc(S(=O)(=O)Nc2c(C)nc(N3CCOCC3)nc2C)c(C)c1C 224304228 VISSNQTXLKGNEP-UHFFFAOYSA-N 406.508 2.356 0 40 HEAB COCCCNC(=S)Nc1nc(Oc2ccccc2)cc(N2CCOCC2)n1 225900932 HVBUMKBVNMXOAQ-UHFFFAOYSA-N 403.508 2.428 0 40 HEAB c1ccc(Nc2ncnc3c2nnn3C[C@@H]2CN(Cc3nccs3)CCO2)cc1 306123998 BCQOOSNYGAWSIM-HNNXBMFYSA-N 408.491 2.322 0 40 HEAB Cc1ncsc1CN1C[C@H]2Cc3nnc(C(=O)NCc4ccccc4)n3C[C@H]2C1 306143528 YEQICXSMTWMIGI-IAGOWNOFSA-N 408.531 2.277 0 40 HEAB COc1ccc(CN2CC3(CN(CCc4ccccc4)C[C@H]4C[C@@H](O)CN43)C2)cc1 514289513 MZPKXMPKFSUIOE-DHIUTWEWSA-N 407.558 2.243 0 40 HEAB biogenic,in-vitro Cc1ccc(F)c(-n2cc(O)c(C(=O)NCc3ccc(CN4CCNC4=O)cc3)n2)c1 1171702713 YVUKBOSBEIKSMS-UHFFFAOYSA-N 423.448 2.481 0 40 HEAB C[C@H](Oc1ccccc1)c1nn2c([C@@H]3CCCN(S(C)(=O)=O)C3)nnc2s1 1501040442 RNQNGAGLXPWSSL-QWHCGFSZSA-N 407.521 2.465 0 40 HEAB Cc1cc(Br)c(S(=O)(=O)N2CCC(N3CCN(C)CC3)CC2)s1 1665041425 OZYBEDQMTHBJGQ-UHFFFAOYSA-N 422.414 2.220 0 40 HEAB Cn1cncc1CNC(=O)[C@@H]1CN(CC2CCOCC2)[C@H]2c3ccccc3OC[C@@H]12 1772595515 CIFYNXGBSNMIOV-URVUXULASA-N 410.518 2.145 0 40 HEAB Cc1cc(C)n(-c2ccc(=O)n(C3CCN(Cc4c5c(nn4C)CCC5)CC3)n2)n1 1775970234 IPHFWNAGUBYEQZ-UHFFFAOYSA-N 407.522 2.105 0 40 HEAB COc1cc2ncnc(N3CCC[C@H](C(=O)N4CCSCC4)C3)c2cc1OC 1889160451 LDSFJSHFGOVSOI-AWEZNQCLSA-N 402.520 2.439 0 40 HEAB O=C1CCc2cc(S(=O)(=O)NC[C@]3(O)CCCc4sccc43)cc3c2N1CC3 1889179505 XIBKLXNKNOXXFY-HXUWFJFHSA-N 418.540 2.086 0 40 HEAB Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 2650799 FPAUEWHTTBLVDJ-SFHVURJKSA-N 403.504 2.426 0 40 HEAB CCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1 3213694 VCLGEKHGVKWXEZ-UHFFFAOYSA-N 424.500 2.198 0 40 HEAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nnc(N)s1 3344394 UNAALQUMKLKFAI-UHFFFAOYSA-N 405.427 2.328 0 40 HEAB O=C(N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccc(F)c4)n3)CO[C@H]12)c1ccco1 5440180 MDHGDUMGCHFQMW-RNIPGJKVSA-N 410.405 2.252 0 40 HEAB biogenic,in-vitro Cc1sc2ncn(CC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)c(=O)c2c1C 7085161 NEADBGTYCZPTQO-OAHLLOKOSA-N 423.560 2.033 0 40 HEAB COCCN(Cc1ccccc1)C(=O)CN1C(=O)N[C@](C)(c2ccc(C)cc2)C1=O 8502654 VRTLYARESJVLEM-HSZRJFAPSA-N 409.486 2.437 0 40 HEAB COc1ccccc1C(=O)N/C(=C\c1ccc(Br)cc1)C(=O)NCCO 8625500 MPNPBDNEFMOBPF-VBKFSLOCSA-N 419.275 2.337 0 40 HEAB CCc1nnc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3)n2C)s1 9302416 VBRLWVTWEWHARZ-UHFFFAOYSA-N 417.520 2.141 0 40 HEAB O=C(c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCCCC1 9367491 QWPYUBGYLAYNQJ-UHFFFAOYSA-N 400.460 2.283 0 40 HEAB Cc1ccc(-c2nnc(SCC(=O)N3CC(=O)NC(=O)C34CCCCC4)o2)cc1 9882559 HCSFMQRNLCQVCM-UHFFFAOYSA-N 414.487 2.325 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccccc3Cl)CC2)cc1 9985268 BIDGTGNVTNKTGT-UHFFFAOYSA-N 421.906 2.478 0 40 HEAB COCCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(C/C=C/c2ccccc2)c(=O)n1C 10047697 SCWAZFATAPBDNA-KXKDPZRNSA-N 422.489 2.013 0 40 HEAB CC1CCC2(CC1)NC(=O)N(CC(=O)NCCc1ccc(-n3cccn3)cc1)C2=O 10222728 RMFPCIYWHBIRKH-UHFFFAOYSA-N 409.490 2.032 0 40 HEAB COc1cccc(C(=O)Nn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)c1OC 10251791 VQLOOJQBVMKWGQ-UHFFFAOYSA-N 409.377 2.122 0 40 HEAB COc1ccc(OCC(=O)Nn2cnc3c(cnn3-c3ccc(C)c(C)c3)c2=O)cc1 10252109 WWMJHHDBOHFAHA-UHFFFAOYSA-N 419.441 2.357 0 40 HEAB C[C@H](OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)C(=O)N1CCOCC1 10886316 GSURAXKDSYPDMA-AWEZNQCLSA-N 401.438 2.294 0 40 HEAB COc1ccc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c(OC)c1 11450652 HFZKRAPVPGSYQT-UHFFFAOYSA-N 410.517 2.348 0 40 HEAB O=C(c1ccco1)N1CCC(c2nc(N3CCOCC3)ncc2-c2cnccn2)CC1 12155036 DPOWWDWACUZISE-UHFFFAOYSA-N 420.473 2.383 0 40 HEAB COc1ccc(OCCN2CCN(C(=O)Cc3cn4ccsc4n3)CC2)cc1 12548318 CZTKUVUOQBCEHA-UHFFFAOYSA-N 400.504 2.170 0 40 HEAB COc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(Cc4ccncc4)C[C@]34C=C[C@H]2O4)cc(OC)c1 12664500 IUMOYQIAQYDHSP-GLHSZLCASA-N 421.453 2.020 0 40 HEAB biogenic O=S(=O)(c1ccccc1)N1CCN(Cc2nc(-c3ccc(F)cc3)no2)CC1 12929020 GWJPLOATSIDRNE-UHFFFAOYSA-N 402.451 2.382 0 40 HEAB Cc1ccccc1CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 13371944 GJWACHPADXWZEX-ROUUACIJSA-N 413.948 2.378 0 40 HEAB Cc1cc(C)c2c(c1)/C(=c1/sc3n(c1=O)CN(c1ccc(C)c(C)c1)CN=3)C(=O)N2 13712446 PYVXPHBTQDOBMK-ZZEZOPTASA-N 418.522 2.349 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)NCCCn1nc(-c2ccco2)ccc1=O 13799647 UPGAHPZCNNGERR-UHFFFAOYSA-N 403.460 2.189 0 40 HEAB O=C(CN1CCN(C(=O)COc2ccccc2Cl)CC1)NCc1ccccc1 14804132 NEFMSGBRGACDAN-UHFFFAOYSA-N 401.894 2.179 0 40 HEAB O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)N[C@H]1CCS(=O)(=O)C1 16091080 YYBKRJJFABESIH-INIZCTEOSA-N 424.478 2.362 0 40 HEAB O=C(NCc1ccco1)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1cccs1 17169861 XXEZIVDQRYLLMQ-CQSZACIVSA-N 424.525 2.350 0 40 HEAB O=C(c1ccc2c(c1)OCCO2)N1CCC[C@H](Cn2nnc(-c3ccncc3)n2)C1 19345511 ADVADQGGDJTZPY-HNNXBMFYSA-N 406.446 2.059 0 40 HEAB Cc1c(C(=O)N(C[C@@H]2CCCO2)C2CCN(C)CC2)nnn1-c1ccccc1F 19557776 WNBPSNUSCAOPFU-KRWDZBQOSA-N 401.486 2.430 0 40 HEAB COc1cccc(-c2cnc(N(C)C)nc2[C@@H]2CN(C(=O)Cn3cccn3)CCO2)c1 19692686 QSRSDOCMFIHYNC-IBGZPJMESA-N 422.489 2.015 0 40 HEAB CCN(CC)S(=O)(=O)N1CCN(Cc2cnc(-c3ccc(C)cc3)nc2)CC1 19715864 MHTQFBKFUURSCF-UHFFFAOYSA-N 403.552 2.156 0 40 HEAB CCOc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 20768654 YBGBZWVFBJKWCV-UHFFFAOYSA-N 424.544 2.348 0 40 HEAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1ccc(CNC(N)=O)cc1 21557121 AVIRTEDALCQYDX-UHFFFAOYSA-N 419.279 2.294 0 40 HEAB COc1ccc(CCCNC(=O)CN(c2ccccc2F)S(C)(=O)=O)cc1OC 22335274 CQIREGFYFWDEDF-UHFFFAOYSA-N 424.494 2.358 0 40 HEAB CN1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)CC1 22628393 CFNHXKCJFRKTSF-UHFFFAOYSA-N 410.518 2.001 0 40 HEAB CC[C@@H](NC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)c1ccc(Cl)cc1 22656767 LSLWMVNTCIWTOJ-GFCCVEGCSA-N 424.288 2.008 0 40 HEAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)CCc1ccc2c(c1)OCO2 26204845 YEKLOYBRBSUDEL-UHFFFAOYSA-N 418.515 2.492 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCC(F)(F)F)n2C 29818723 IXGNXINAMLCBSP-UHFFFAOYSA-N 420.457 2.215 0 40 HEAB O=C(CNC(=O)c1cccc(Cl)c1)NC[C@H](c1cccs1)N1CCOCC1 32721176 LWVNTOHVMSVCIV-MRXNPFEDSA-N 407.923 2.321 0 40 HEAB O=C(c1cnn(-c2ccccc2)n1)N1CCN(C(=O)[C@H]2C[C@H]2c2ccc(F)cc2)CC1 38729514 MHYPFHWOLJEEMK-PMACEKPBSA-N 419.460 2.495 0 40 HEAB O=S(=O)(NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1)c1cccnc1 42381706 HYMXNQGUTFRKIC-AWEZNQCLSA-N 415.562 2.055 0 40 HEAB C[C@@H]1C[C@@H](C)CN(Cc2ccccc2CNC(=O)C2CCN(S(C)(=O)=O)CC2)C1 48310476 MWSJDPNBNNNLQJ-QZTJIDSGSA-N 421.607 2.452 0 40 HEAB Cc1ccccc1CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCC(C)C)CC1 56952500 VRDTUNXRXWQYQZ-UHFFFAOYSA-N 424.549 2.100 0 40 HEAB O=S(=O)(c1ccc(F)cc1)N1C[C@H]2CCCN2C[C@H]1Cn1nnc2ccccc21 57796497 JKTJZLGAYYZZPG-SJORKVTESA-N 415.494 2.108 0 40 HEAB O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCCN(C[C@@H]2CCCO2)CC1 58007445 AEFYTPNNGRDFQY-HNNXBMFYSA-N 408.442 2.461 0 40 HEAB O=C(CCCc1c[nH]c2ccccc12)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 58312935 GZPQSGRWMKCKEM-PMACEKPBSA-N 403.548 2.258 0 40 HEAB COC(=O)c1ccc(CNC(=O)[C@@H](C)N2CCCN(c3nccs3)CC2)cc1 60099578 GLCWPNVFMZDEMY-OAHLLOKOSA-N 402.520 2.147 0 40 HEAB COC(=O)C[C@@H](C)N1CCN(C(=O)COc2ccccc2OCC(F)(F)F)CC1 72309327 ZSFGJQNXOSWDPB-CQSZACIVSA-N 418.412 2.102 0 40 HEAB CN1CCc2nc(C3CCN(C(=O)Cc4c[nH]c5ccccc45)CC3)[nH]c(=O)c2C1 72398680 FUKJVWQUSXILIK-UHFFFAOYSA-N 405.502 2.188 0 40 HEAB Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)NC[C@H](C)[S@](C)=O 89520890 JMNVJEZYSXQCII-FLESLCNUSA-N 402.442 2.329 0 40 HEAB CCOc1ccc(S(=O)(=O)NCCNc2cc(Nc3ccccn3)ncn2)cc1 90607951 FSLBARZWGIAKOD-UHFFFAOYSA-N 414.491 2.404 0 40 HEAB COCc1nc(C(=O)N2CCNC(=O)[C@H]2c2ccccc2Br)cs1 95453602 IKRUWSCHPWCSGG-CQSZACIVSA-N 410.293 2.365 0 40 HEAB CCN1C[C@H](c2cc(O)n3ncc(C(=O)Nc4cc(F)cc(F)c4)c3n2)CC1=O 100665844 BKLAGKHWBFKAAR-SNVBAGLBSA-N 401.373 2.301 0 40 HEAB O=C1[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1cccc(Cn2cc(Br)cn2)c1 101114512 JGCZEPGZXAWPFL-YHUYYLMFSA-N 402.248 2.361 0 40 HEAB COc1cncc(O[C@@H]2CCN(S(=O)(=O)c3ccccc3OC(F)(F)F)C2)n1 220137641 OFHYMEJLUREWCS-LLVKDONJSA-N 419.381 2.226 0 40 HEAB C[C@@H](C(=O)NCCN1CCOCC1)N(Cc1ccccc1)C(=O)Cc1ccccc1 222764184 GKSFSVWEZDOSBB-FQEVSTJZSA-N 409.530 2.095 0 40 HEAB CS(=O)(=O)N(CCCC(=O)NC[C@@H]1COc2ccccc2O1)c1ccc(F)cc1 225257013 JUHGKTBJGQMKPH-QGZVFWFLSA-N 422.478 2.328 0 40 HEAB COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1CC(=O)N1CCN(c2ccccc2F)CC1 245224999 KAURHAOEXALGTQ-HQRMLTQVSA-N 403.498 2.280 0 40 HEAB COC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)OC(C)C)c(OC)c2)C1=O 408601958 MJFXDUPMSXDWIA-NVNXTCNLSA-N 423.443 2.235 0 40 HEAB O=C(NCc1ccccc1Cn1cncn1)Nc1ccccc1CN1CCNC1=O 509048500 FEXIVEIXDARQOL-UHFFFAOYSA-N 405.462 2.173 0 40 HEAB Cn1ccnc1[C@@H](NC(=O)c1c(-n2cnnn2)sc2c1CCC2)c1ccccc1 524733961 ISHBLNSDSKRGNW-KRWDZBQOSA-N 405.487 2.465 0 40 HEAB CN1c2ccccc2N(C2CCN(CC(=O)OCc3ccccc3)CC2)S1(=O)=O 575414191 MKAXMUZFFKXDNO-UHFFFAOYSA-N 415.515 2.395 0 40 HEAB CC(C)c1ccc(S(=O)(=O)Nc2ccc(N[C@@H]3CS(=O)(=O)C[C@@H]3O)cc2)cc1 575421513 IURXTLLSSMKAEV-MOPGFXCFSA-N 424.544 2.181 0 40 HEAB C[C@@H](NC(=O)N1CCO[C@@H](c2cccc(F)c2)C1)c1ccc(S(N)(=O)=O)cc1 589657403 RYIXKZYPROICNU-FZKQIMNGSA-N 407.467 2.317 0 40 HEAB Cc1cc(=O)c(O)c(C2(CC(=O)NCCn3cnc4ccccc43)CCOCC2)o1 1547139425 PUVBYNWEHPGYAQ-UHFFFAOYSA-N 411.458 2.258 0 40 HEAB biogenic CCN1C(=O)C[C@H](C(=O)N2CC[C@H](c3cc(O)nc(O)n3)C2)[C@@H]1c1cccc(C)c1 1640599375 BIPCILGQNCCFOW-FTRWYGJKSA-N 410.474 2.122 0 40 HEAB COc1cc2ncnc(N3CCC[C@@H](C(=O)N4CCSCC4)C3)c2cc1OC 1889160452 LDSFJSHFGOVSOI-CQSZACIVSA-N 402.520 2.439 0 40 HEAB COC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OCC(=O)N1CCCCCC1 1058062 PMTLMFMMEPXHOP-LJQANCHMSA-N 417.531 2.434 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 3240536 POOYKPZSZBAIEJ-AWEZNQCLSA-N 402.472 2.072 0 40 HEAB C[C@@H](CCc1ccco1)NC(=O)CCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 4024353 BSFBQYMNFJWFFA-KSZLIROESA-N 411.502 2.305 0 40 HEAB biogenic COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(OC)c1OC 5006939 UVSYCBLVUSXQAS-GXDHUFHOSA-N 406.460 2.371 0 40 HEAB CNC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1 6035276 QZURXAXMTBHPMY-ZDUSSCGKSA-N 409.899 2.325 0 40 HEAB O=C(NCc1ccco1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1 8298579 MKGNJIHHYJYHID-KPLVRAHFSA-N 421.501 2.477 0 40 HEAB biogenic,in-vitro CC1(C)CC(NC(=O)[C@H]2[C@H]3C=C[C@]4(CN(c5ccccc5)C(=O)[C@H]24)O3)CC(C)(C)N1 9304340 RYLNOWROVHKMPB-XMODTWTHSA-N 409.530 2.398 0 40 HEAB COc1ccc(C(=O)Nc2ccc(SCC(=O)N3CCCC3)nn2)c(OC)c1 11792380 XFDQBJSGUXARNI-UHFFFAOYSA-N 402.476 2.461 0 40 HEAB C[C@@H](C(=O)N1CCC[C@H](c2c(S(C)(=O)=O)cnc3ncnn23)C1)c1ccccc1 12118936 FWZJGABEBXSUAL-ZBFHGGJFSA-N 413.503 2.038 0 40 HEAB O=C1O[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc21 12776422 CHASSNQMTDSAAQ-SFHVURJKSA-N 400.456 2.191 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)N(C)[C@H](C)c1ccc(S(C)(=O)=O)cc1 12996551 PIGDJZKMPRSMGE-LLVKDONJSA-N 417.530 2.320 0 40 HEAB Cc1ccc(CNC(=O)CNC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 13235216 BRLADWRKEFROCA-LJQANCHMSA-N 408.458 2.088 0 40 HEAB O=CN1CCN(C(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)CC1 13649848 BVMNFJCIJSKJTL-QFIPXVFZSA-N 409.511 2.375 0 40 HEAB COc1ccc(NC(=O)N2CCN(c3ccc4nnc(C5CC5)n4n3)CC2)cc1OC 13701041 WLGSHCIWOFDGHI-UHFFFAOYSA-N 423.477 2.373 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 14230144 KSELSWHAXKAKCM-UHFFFAOYSA-N 410.517 2.125 0 40 HEAB O=C1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2N1 14851943 DKCNSXWOOXXBJR-AWEZNQCLSA-N 417.462 2.212 0 40 HEAB CCOC(=O)c1ccc(NC(=O)Cn2nc(C(=O)Nc3ccccc3)ccc2=O)cc1 15884275 XKIICFLNMXKAMS-UHFFFAOYSA-N 420.425 2.311 0 40 HEAB Cc1ccc2c(c1)C(=O)NC[C@@]1(CCC(=O)N([C@@H](C)C(=O)NC(C)(C)C)CC1)O2 19218914 NAQXGJUQFLCISD-NYHFZMIOSA-N 401.507 2.172 0 40 HEAB O=C(c1cc[nH]n1)N1CCC[C@@H](c2nc3c(c(=O)[nH]2)CN(Cc2cccs2)CC3)C1 19343639 KWZJPSVQCFBEQQ-CQSZACIVSA-N 424.530 2.133 0 40 HEAB Cc1nc([C@@H]2CCCN2S(=O)(=O)N(C)C)nc2c1CCC(=O)N2CCC(C)C 19740425 WKKONKQXSYOXEZ-INIZCTEOSA-N 409.556 2.054 0 40 HEAB COc1cc(C(=O)NC(=S)NCc2ccc(C(=O)O)cc2)cc(OC)c1OC 20153478 RDTHZMJTTIVJBQ-UHFFFAOYSA-N 404.444 2.215 0 40 HEAB CCOC(=O)c1ccc(NC(=O)Cn2cnc3cc(OC)c(OC)cc3c2=O)cc1 20744608 SFSRGPRJLMQUJS-UHFFFAOYSA-N 411.414 2.229 0 40 HEAB O=C(CN1CCN(Cn2nnc(-c3cccs3)n2)CC1)Nc1ccccc1Cl 22794416 SRRLBOYWALXGSB-UHFFFAOYSA-N 417.926 2.269 0 40 HEAB CCCNC(=O)Cn1nc2c(c1NC(=O)c1ccc(OC)cc1OC)CSC2 23138834 KCDODNGLMKTHDL-UHFFFAOYSA-N 404.492 2.426 0 40 HEAB CC(=O)c1sc2nc(CN3CCN(C(=O)c4ccccc4)CC3)[nH]c(=O)c2c1C 25562641 LMJDYHXZDULDGZ-UHFFFAOYSA-N 410.499 2.454 0 40 HEAB COc1cccc(NC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(OC)c(C)c2)c1 28209962 XLQRBTPZUZNLIW-KRWDZBQOSA-N 418.471 2.331 0 40 HEAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1sc3c(c1C(N)=O)CCCC3)C2=O 31635901 FKAZMDFIUSIDHG-GIPWTMENSA-N 418.519 2.165 0 40 HEAB Cc1nc2ccc(C(=O)OCCOc3ccc(S(N)(=O)=O)cc3)cc2nc1C 32745400 LRDOCCUZOFLEAL-UHFFFAOYSA-N 401.444 2.130 0 40 HEAB O=C1NC2(CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)N=C1c1cccc(F)c1 35432317 UKONVMOLNWXJLB-UHFFFAOYSA-N 410.405 2.498 0 40 HEAB COc1ccc(Br)c(C(=O)N2CCN(c3nccc(OC)n3)CC2)c1 40151713 OMZXCXUBOCIEIJ-UHFFFAOYSA-N 407.268 2.219 0 40 HEAB COc1ccc(NC(=O)CN2C(=O)N[C@H](c3ccccc3)C3=C2COC3=O)c(OC)c1 49402809 KCRGGHKRBLTVFI-HXUWFJFHSA-N 423.425 2.220 0 40 HEAB O=C(CNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21)NCc1ccco1 52568558 VIDCFIVIDIZGPP-RTBURBONSA-N 409.486 2.408 0 40 HEAB CCC(C)(C)NC(=O)[C@H](C)N1CC[C@]2(CCC1=O)NC(=O)c1ccc(OC)cc1O2 72327476 PDLGYDSVENOLRS-RCDICMHDSA-N 417.506 2.220 0 40 HEAB CCN1CCN(C(=O)C2=NNC(=O)CC2)[C@@H](Cc2cccc(-c3cccs3)c2)C1=O 72351772 KYJJCFPXLHSFPS-SFHVURJKSA-N 424.526 2.283 0 40 HEAB Cc1c(Cl)cc(CN2CC[C@@H](c3cc(=O)[nH]c(N4CCOCC4)n3)C2)c(N)c1C 72394679 OXXQRBSRNQHAEN-OAHLLOKOSA-N 417.941 2.448 0 40 HEAB CS(=O)(=O)N1CCC[C@@H]1C(=O)NCc1ccc(-c2ccc3c(c2)CCO3)cc1 83984849 IXTXSRXOPAHLMH-LJQANCHMSA-N 400.500 2.329 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)c3coc(NC(=O)c4cc(C)on4)n3)CC2)cc1 90583065 VOPHSSQUVTYXLN-UHFFFAOYSA-N 423.429 2.388 0 40 HEAB CN(Cc1ccccn1)C(=O)C1=NO[C@@]2(CCCN(C(=O)Cc3ccccc3)C2)C1 96074419 KIONAQYPXBHTLV-QHCPKHFHSA-N 406.486 2.420 0 40 HEAB O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)N1CCOCC1 96114073 XCMVLNYLGKKILL-UHFFFAOYSA-N 414.465 2.433 0 40 HEAB biogenic O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)OCC(=O)c1ccc(Br)s1 102242135 OVTLDLJTQHDWPM-NXEZZACHSA-N 414.277 2.412 0 40 HEAB COc1ccc(CCN2C(=O)C[C@H](N(C)CCOc3ccccc3)C2=O)cc1OC 102930309 WGMVPLPKCSYJIT-IBGZPJMESA-N 412.486 2.385 0 40 HEAB CCOc1cc(CNC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)ccc1OC 222932563 AUXKPQGELMCTMD-UHFFFAOYSA-N 424.494 2.311 0 40 HEAB COCCNC(=O)c1cc(OC)c(OC)cc1N(C)S(=O)(=O)c1ccc(C)cc1 223392185 DPCSRNIXOVBELD-UHFFFAOYSA-N 422.503 2.214 0 40 HEAB O=C(Nc1nnc(S(=O)(=O)NCc2cccnc2)s1)c1ccccc1Cl 225491729 VYYNXCVUMWDRSA-UHFFFAOYSA-N 409.880 2.317 0 40 HEAB O=C(NC[C@H]1CCCO1)c1ccc(N2C(=O)CS[C@@]23C(=O)Nc2ccccc23)cc1 226758241 WBPRIHIFCMSCBK-ZHRRBRCNSA-N 423.494 2.480 0 40 HEAB CC(C)CC(=O)N1CCO[C@H](c2nc(N(C)C)ncc2-c2ccc(C(N)=O)cc2)C1 257340681 ZHDTZOOTHGRKLO-SFHVURJKSA-N 411.506 2.255 0 40 HEAB Cn1c(N2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)nc2ccccc21 1775973047 FIQAADLCCOTDGG-UHFFFAOYSA-N 402.384 2.356 0 40 HEAB O=S1(=O)CCC(CN2CCC[C@H](COc3ncc(Br)cn3)C2)CC1 1775995638 CKRZXWLBNGKQHJ-AWEZNQCLSA-N 418.357 2.155 0 40 HEAB COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCO)CC(=O)N32)c1 2157372 JDJSWMKLKZDKIR-REWPJTCUSA-N 419.481 2.244 0 40 HEAB biogenic COc1ccc(/C=C/C(=O)NC2=NN3C(=NC(=O)C[C@@H]3c3ccccc3)N2)cc1OC 2416906 YOUKYWBKIJXVEI-PXUDHTSWSA-N 419.441 2.037 0 40 HEAB C[C@@H](C(=O)Nc1cn(C)nc1C(N)=O)n1nc(C(F)(F)F)c(Cl)c1C1CC1 2777757 WCKXPHVXAJBVLH-LURJTMIESA-N 404.780 2.465 0 40 HEAB CN(C)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1 3556839 HJYHKNFSDQUREL-QHCPKHFHSA-N 420.469 2.111 0 40 HEAB COc1ccc(CNC(=O)CN2CCC(NC(=O)c3cccc(OC)c3)CC2)cc1 4910045 LXUFQELSYTYDKQ-UHFFFAOYSA-N 411.502 2.214 0 40 HEAB Cc1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 4933452 YDTIWRLVKAHRAA-UHFFFAOYSA-N 401.488 2.447 0 40 HEAB CCOc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(OC)c3)c2n1 4940458 ZAPATJGODIBUHA-UHFFFAOYSA-N 405.414 2.282 0 40 HEAB O=C(CCS(=O)(=O)c1ccccc1)OCC(=O)N1CC(O)=Nc2ccccc21 6085313 DJVHNGRXDZLHRA-UHFFFAOYSA-N 402.428 2.028 0 40 HEAB Cc1cc(Cl)ccc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccccc1 6180811 HDCLFQNKEZCOGW-UHFFFAOYSA-N 410.879 2.499 0 40 HEAB C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1 6552949 CMBQUJCYRYNBNG-GDBMZVCRSA-N 414.462 2.117 0 40 HEAB NC(=O)[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 7327699 GPFOPHAABPBWGR-HNNXBMFYSA-N 403.483 2.378 0 40 HEAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CN(C)S(=O)(=O)c1ccc(F)cc1 7843290 NCDRYSXRNQOSFN-UHFFFAOYSA-N 416.478 2.291 0 40 HEAB O=S(=O)(c1ccc(NC[C@@H](c2ccccc2)N2CCCC2)nc1)N1CCOCC1 7980178 HZUNBGRHLSDHDA-FQEVSTJZSA-N 416.547 2.352 0 40 HEAB O=C(NC[C@H]1CCCO1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 8132010 MILIEMWTZHFHBV-LJQANCHMSA-N 400.500 2.342 0 40 HEAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2nc3ccccc3s2)C1=O 8543477 CHRYJSPJOLRRME-IBGZPJMESA-N 405.443 2.239 0 40 HEAB CC(C)CCNC(=O)NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 8621458 KYNMJSHJZBWKAW-UHFFFAOYSA-N 422.485 2.354 0 40 HEAB COc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(Cc5ccncc5)C(=O)[C@H]24)O3)cc(OC)c1 8792545 IUMOYQIAQYDHSP-ISHFTEKXSA-N 421.453 2.020 0 40 HEAB biogenic CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3)C2)cc1 9302910 CAAGIBIURSTXMN-SFHVURJKSA-N 415.515 2.362 0 40 HEAB CCOc1ccnc2c1c(=O)n(CC(=O)Nc1cccc(C(F)(F)F)c1)c(=O)n2C 9571874 RUNXNNUXSKCAEK-UHFFFAOYSA-N 422.363 2.151 0 40 HEAB CCOc1ccnc2c1c(=O)n(CC(=O)Nc1ccc(C)c(Cl)c1)c(=O)n2C 9571947 ZFTGSZPMDSZQTM-UHFFFAOYSA-N 402.838 2.094 0 40 HEAB CCCCOC(=O)c1ccc(NC(=O)C[C@H]2SC[C@@H](C(=O)OCC)NC2=O)cc1 10385016 UULUDGTVAZNTNV-JKSUJKDBSA-N 422.503 2.135 0 40 HEAB CCN1C(=O)[C@@H](c2ccc(F)cc2)C2(CCN(CC(=O)N3CCCCC3)CC2)C1=O 12115845 XALFLSJSYUFWRE-HXUWFJFHSA-N 415.509 2.393 0 40 HEAB CCn1nc(C)c(CN2CCC([C@@H]3Nc4ccccc4S(=O)(=O)N3)CC2)c1C 12222272 AFHUGRAUMPSKIW-HXUWFJFHSA-N 403.552 2.462 0 40 HEAB O=C(COC[C@@H]1CCCCO1)N1CCC([C@@H]2C[C@H](C(F)F)n3ncnc3N2)CC1 12407893 BXZDAPDOTCPEIA-HRCADAONSA-N 413.469 2.093 0 40 HEAB Cc1ccc(N(CC(=O)NCc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1 12472585 WKDDUGJOLSSBBX-UHFFFAOYSA-N 423.498 2.096 0 40 HEAB COc1cc([C@@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)cc(OC)c1O 12507607 GOZQROYOGHQNRE-GOSISDBHSA-N 411.418 2.017 0 40 HEAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c2)CC1 12858390 UKUMXDSLARUORL-JXXFODFXSA-N 421.563 2.094 0 40 HEAB O=C(c1cnc2ccccn2c1=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 14848466 WGABTYWGELWCDT-UHFFFAOYSA-N 403.364 2.071 0 40 HEAB Cc1cc(C)c(NC(=O)C[S@](=O)CC(=O)NCCN2CCCCCC2)c(C)c1 15935834 HZFSRHGXKWRVHM-NDEPHWFRSA-N 407.580 2.291 0 40 HEAB O=C(O[C@@H]1CCCCN(C(=O)c2ccc(F)cc2)C1=O)c1ccc(-n2cnnn2)cc1 16247916 RHQCDMYTPJMGQO-GOSISDBHSA-N 423.404 2.180 0 40 HEAB O=C(CN1C(=O)N2CCN=C2c2cnn(-c3ccccc3)c21)NCc1cccc(F)c1 19374503 HEANJPFSTSHHAU-UHFFFAOYSA-N 418.432 2.330 0 40 HEAB CC1CCN(c2ncc(C(=O)N(C[C@H]3CCCO3)C3CCN(C)CC3)cn2)CC1 19497078 OTVHYSILPMCVQQ-HXUWFJFHSA-N 401.555 2.428 0 40 HEAB CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@H]2CN(C(=O)C3CCCC3)CCO2)n1 19692745 HGWPBJTZAOYKBK-LJQANCHMSA-N 423.517 2.399 0 40 HEAB NC(=O)c1ccc(-c2nccnc2[C@H]2CN(C(=O)COc3ccccc3)CCO2)cc1 19693219 RPVZYTCVBRFPFL-LJQANCHMSA-N 418.453 2.221 0 40 HEAB C[C@H](C(=O)N1CCCCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NS(C)(=O)=O)[C@@H](C)[C@@H]2[C@H]1O 20467401 FOIFARVSUNWJFP-YCIWRUCLSA-N 414.612 2.376 0 40 HEAB biogenic,in-vitro COc1ccc(-c2nn3c(SCC(=O)NC4CCCCC4)nnc3nc2O)cc1 22720596 NKMIBXVKANQMCL-UHFFFAOYSA-N 414.491 2.442 0 40 HEAB COc1ccc(/C=c2\sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)c(OC)c1 27021008 KDJNCTCUNMGKOV-NBPJVQFTSA-N 423.450 2.228 0 40 HEAB O=C(Cn1c(SCC(=O)N2CCOCC2)nc2ccccc21)NC1CCCC1 35312076 IEQQYLBUSBRDMJ-UHFFFAOYSA-N 402.520 2.046 0 40 HEAB CC1CCC(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 36093672 OXBWGJKPJMTDRZ-DQPZFDDXSA-N 408.520 2.306 0 40 HEAB Cn1cc([C@@H](C(=O)O)N2CCN(Cc3cccnc3)CC2)c2ccc(C(=O)O)cc21 36365233 PEOIBYQKPLKOLN-FQEVSTJZSA-N 408.458 2.215 0 40 HEAB Cc1ccc(CNC(=O)C2CCN(C(=O)CCNC(=O)[C@@H]3C[C@H]3C)CC2)cc1F 40113940 LGANCRVLLQIZPD-CRAIPNDOSA-N 403.498 2.151 0 40 HEAB CC(C)(C)c1nc(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)no1 40153451 JYJHGWUBXREUOJ-UHFFFAOYSA-N 404.536 2.362 0 40 HEAB Cc1cc(C)cc(OCCNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1 55602187 YLENLSNZYVCMSC-UHFFFAOYSA-N 418.515 2.133 0 40 HEAB CCN(CC)S(=O)(=O)N1CCN([C@H](C)C(=O)Nc2ccc(F)cc2Cl)CC1 58419708 SCFIKIUTHYBRND-CYBMUJFWSA-N 420.938 2.010 0 40 HEAB CS(=O)(=O)c1ccc(NC(=O)c2sccc2NC(=O)c2cnccn2)cc1 67336049 VDBPOXWWYBREIP-UHFFFAOYSA-N 402.457 2.446 0 40 HEAB O=S(=O)(NC[C@@H](O)c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCCO2 70640132 VBBWNNNGQJTVCS-CQSZACIVSA-N 403.378 2.489 0 40 HEAB C[C@@H](NC(=O)CN1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2)c1cccs1 72326069 IVFAYQJPLRMYEI-SZNDQCEHSA-N 413.499 2.457 0 40 HEAB CC(C)[C@@H](CNS(=O)(=O)c1ccc(Br)s1)N1CCN(C)CC1 97324291 NLXGXLPGUNMASX-GFCCVEGCSA-N 410.403 2.061 0 40 HEAB O=C(OCc1ccccc1)C1=NN[C@H]2C(=O)N(c3ccc(Cl)c(F)c3)C(=O)[C@H]12 100208421 BVYZWNAJSRGEHM-LSDHHAIUSA-N 401.781 2.040 0 40 HEAB COC(=O)C1=NN(c2ccccc2Cl)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 100909596 ASMIFBZETFUJDX-RDJZCZTQSA-N 413.817 2.256 0 40 HEAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)[C@@H]1C[C@H]2CC[C@H]1C2 103242833 JIRQRODZGVGFKO-YLAKUSLOSA-N 405.564 2.177 0 40 HEAB COC(=O)[C@@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)COc1ccccc1OC 206796378 BTTKINZOYOFMNQ-ZBFHGGJFSA-N 403.406 2.435 0 40 HEAB COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(OC)c(OC)c3)n2)cc1 223763620 QKSMJRVTVGZGFD-UHFFFAOYSA-N 405.432 2.241 0 40 HEAB CC(C)(C)OC(=O)N[C@]1(CN)[C@H](c2ccc(Br)cc2)[C@H]1S(C)(=O)=O 242687752 UUVZOKGAQXAXDM-XJKCOSOUSA-N 419.341 2.182 0 40 HEAB O=C(c1cc(N2CCOCC2)ncn1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 245053554 OZVWNKXZIMVSEI-UHFFFAOYSA-N 421.423 2.294 0 40 HEAB COCCN1C[C@@]2(F)CN(CC3CCN(Cc4ccccc4)CC3)C[C@@]2(F)C1=O 306126953 FJWNAIPUCUXMJU-FCHUYYIVSA-N 407.505 2.119 0 40 HEAB CC[C@H](C)CN1C[C@H]2C(=O)NC3(CCN(C(=O)c4ccc(N(C)C)cc4)CC3)[C@H]2C1 585106178 VSFVCGONHRWQKO-WMQCIHAUSA-N 412.578 2.451 0 40 HEAB O=C(Cc1ccc(F)cn1)N1CCO[C@@H](c2nc3ccc(-c4cccnc4)cn3n2)C1 585113245 SPYFQWACDNDRIJ-LJQANCHMSA-N 418.432 2.468 0 40 HEAB O=C(NC1CN(c2cc(C(F)(F)F)ccn2)C1)c1ccc(N2C(=O)CCC2=O)cc1 1888863846 HMSNTSNPFMMZIK-UHFFFAOYSA-N 418.375 2.372 0 40 HEAB CN(C[C@@]1(O)CCCN(c2cnccn2)C1)C(=O)CCCc1nc2ccccc2n1C 2037880171 MEHVGMGLMVOLDU-QHCPKHFHSA-N 422.533 2.176 0 40 HEAB COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccc(C(F)(F)F)c1 1105684 BXXIOYVYKDKEIJ-ZDUSSCGKSA-N 409.364 2.107 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CNC(=O)c1ccccc1F 2634758 APSULBZAIDRSDV-UHFFFAOYSA-N 404.394 2.103 0 40 HEAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)CNC(C)=O 3282526 ZFRKGZFPPOTFHB-UHFFFAOYSA-N 404.444 2.210 0 40 HEAB CC(C)CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 3299796 FZJMDPFONNFGRD-UHFFFAOYSA-N 416.499 2.367 0 40 HEAB Cc1cc2c(cc1NS(C)(=O)=O)c(C(=O)OC(C)C)c(C)n2S(C)(=O)=O 4945004 PXZNWERLARJZDX-UHFFFAOYSA-N 402.494 2.003 0 40 HEAB CCOc1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc(OCC)c1OCC 5718502 ZPLAUXOHUCDOGV-UHFFFAOYSA-N 422.503 2.460 0 40 HEAB Cc1nc(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c2c3c(sc2n1)CCC3 6114082 AENYROYFNSYVSN-NSHDSACASA-N 411.574 2.226 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 6609162 HQMJMFGMHWZWSY-UHFFFAOYSA-N 417.853 2.027 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)C[C@@H](CNC(=O)[C@@H]1CCCN1)c1ccc(Cl)cc1)C(=O)O 6759727 FTUUKFIVACLFLL-UJNZZBMASA-N 423.941 2.297 0 40 HEAB COc1ccc(CN(C(=O)CSc2nnc(C(F)(F)F)n2N)C2CC2)cc1 7315078 MZFZUXHHNVAAGZ-UHFFFAOYSA-N 401.414 2.303 0 40 HEAB COc1ccc(NC(=O)CSc2nnc(-n3nc(C)cc3C)n2N)cc1Cl 7530338 IWESHMOUPKDFCF-UHFFFAOYSA-N 407.887 2.187 0 40 HEAB COC(=O)C1CCN(C(=O)COc2ncnc3ccc(Br)cc23)CC1 7814157 JFZUOSGQKCERDA-UHFFFAOYSA-N 408.252 2.183 0 40 HEAB CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(Br)o2)NC(=O)N[C@@H]1C 7983705 GHJNGTUQVUDFOL-VPIOIWJLSA-N 413.224 2.117 0 40 HEAB O=C1CSc2ccc(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)cc2N1 9074450 JRINATHEFSZEOM-UHFFFAOYSA-N 411.483 2.236 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C(=O)N[C@](C)(c2ccco2)C1=O 9578921 NLCPTYTUJMYYRS-OAQYLSRUSA-N 407.430 2.488 0 40 HEAB NC(=O)c1ccccc1NC(=O)Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1 9659353 KWNMOYMEKLMFMZ-UHFFFAOYSA-N 424.438 2.404 0 40 HEAB CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cccc(F)c3)n2)cc1 9844766 PCLLQGZIRRUZIE-UHFFFAOYSA-N 417.462 2.427 0 40 HEAB CCCSc1nsc(NC(=O)CSc2ncc(C(=O)OCC)c(N)n2)n1 10269027 TUNHOODWOBIDLV-UHFFFAOYSA-N 414.538 2.320 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCN(c3nccs3)CC2)c1 10669033 PHASOYFSWFGKBH-UHFFFAOYSA-N 408.549 2.136 0 40 HEAB Cc1cnc(NC(=O)[C@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2ccccc2N3)s1 12086042 OGFGUMIFKWRJFM-RBZFPXEDSA-N 413.503 2.343 0 40 HEAB CNC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1Br 12766138 LRYLHRVJDNDYHD-HNNXBMFYSA-N 409.305 2.311 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2cc(C)n(Cc3ccco3)c2C)NC(=O)NC1 12847295 VTRRIZDCUOUHQM-UHFFFAOYSA-N 401.419 2.033 0 40 HEAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)Nc1nnc(-c2ccccc2)s1 12939056 NCRIMYFPDJIPPN-UHFFFAOYSA-N 419.466 2.216 0 40 HEAB C[C@@H](C(=O)NC(=O)NC(C)(C)C)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 14329283 IWVLIFPTWCVUQU-AWEZNQCLSA-N 417.506 2.365 0 40 HEAB COc1ccc(CNC(=O)c2cccc(N3C(=O)C(C)(C)CS3(=O)=O)c2)cc1 15858592 GEELFXCGLOQETA-UHFFFAOYSA-N 402.472 2.328 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)[C@H]2Cc3ccccc3CN2)CC1 16020952 WFOSQGWXPHKAPA-LJQANCHMSA-N 407.470 2.307 0 40 HEAB Cc1nc(N)[nH]c(=O)c1CCCN(c1ccccc1)S(=O)(=O)c1ccc(N)cc1 17025433 FZGJZSUVSFGEJF-UHFFFAOYSA-N 413.503 2.071 0 40 HEAB C[C@@H]1Cc2ccccc2N1CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 18053314 UUNZGYMFRCMEHL-GOSISDBHSA-N 413.543 2.112 0 40 HEAB NC(=O)C1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)CC1 18209809 AZJYNEIYCBNRIT-FZMZJTMJSA-N 411.384 2.474 0 40 HEAB CC1CCC(CNC(=O)c2cc(C3CC3)n([C@H]3CCS(=O)(=O)C3)n2)(N(C)C)CC1 19495942 SQXXULBFSKPVHJ-LBKMDBTOSA-N 422.595 2.360 0 40 HEAB CC(=O)NCC(=O)N1CCC[C@](O)(c2nc(C)c(COc3ccccc3)s2)CC1 19705349 WGBNJNJZDAKHCB-OAQYLSRUSA-N 417.531 2.367 0 40 HEAB COCCn1c(=O)n(C)c(=O)c2ccc([C@@H]3CCCN(CCc4ccccc4)C3)nc21 19743036 JLJLTKLXUGAJTB-LJQANCHMSA-N 422.529 2.164 0 40 HEAB CCN1CCN([C@@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NC2CCCCC2)CC1 22460023 TZYWEABBBFIBJV-VQIMIIECSA-N 406.596 2.380 0 40 HEAB O=C(CN1CCN(CC(=O)N2CCCC2)CC1)Nc1ccccc1Cc1ccccc1 22810819 FRQJISUIIWHUGU-UHFFFAOYSA-N 420.557 2.456 0 40 HEAB C[C@H](NC(=O)COc1c(F)c(F)cc(F)c1F)c1ccc(S(N)(=O)=O)cc1 24838677 QCAGNHUGBCWTPD-QMMMGPOBSA-N 406.357 2.147 0 40 HEAB CCOc1ccccc1CNC(=O)[C@H]1CN(S(=O)(=O)CC)c2ccccc2O1 30857327 UXEUOVDKMMLZAC-LJQANCHMSA-N 404.488 2.319 0 40 HEAB COc1ccc(CN2CCN(C(=O)[C@@H]3CCCN(c4ncccn4)C3)CC2)cc1F 32234294 NNSXCLYQHRKIOS-GOSISDBHSA-N 413.497 2.185 0 40 HEAB CN1CCN(C(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1 32432511 AEFNXVCSJVELRL-KRWDZBQOSA-N 406.486 2.066 0 40 HEAB NS(=O)(=O)c1ccc(F)c(C(=O)NC[C@@H](c2cccs2)N2CCCC2)c1F 58175530 CPXIKJWFUJDEKR-LBPRGKRZSA-N 415.487 2.241 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CN1c3ccccc3[C@@H](C(N)=O)C[C@@H]1C)CC2 65514794 FWVCAJZMFYAXOS-KXBFYZLASA-N 423.513 2.456 0 40 HEAB O=C(Nc1ccnn1[C@@H]1CCS(=O)(=O)C1)[C@H]1CCCN(Cc2cccc(F)c2)C1 72303423 LPOSHOOILPGRAI-FUHWJXTLSA-N 420.510 2.233 0 40 HEAB Cc1nc2ccccc2n1CCCNC(=O)COC1CN(C(=O)OC(C)(C)C)C1 72311842 CKMWQJMDBCZVJG-UHFFFAOYSA-N 402.495 2.487 0 40 HEAB C[C@@H](C(=O)NCc1cccs1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2 72326711 HJSJZSXUMDDPOL-QKKBWIMNSA-N 413.499 2.284 0 40 HEAB Cn1c(=O)n(C)c2cc(CN3CCC[C@@H](c4ncccc4S(C)(=O)=O)C3)ccc21 72394274 SYDZTXMVWUIFJF-MRXNPFEDSA-N 414.531 2.055 0 40 HEAB C[C@H]1CN(c2nc3ccccc3nc2NCCNC(=O)c2cccnc2)C[C@@H](C)O1 89936791 XGADBWLBKCQGKT-IYBDPMFKSA-N 406.490 2.480 0 40 HEAB O=C([C@H]1CSc2nccc(=O)n2C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 90609909 MVKUAVLFMIJUID-CYBMUJFWSA-N 424.448 2.333 0 40 HEAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(CCc3ccncc3)CC2)c2ccccc21 95481254 HXYWJUVAUUZMLP-QFIPXVFZSA-N 422.485 2.107 0 40 HEAB CN(C)c1ccc(C(=O)N2CC[C@@]3(C2)CN(c2cccc(F)c2)C(=O)CN3C)cc1 96237957 RDZADRAGUAWUEW-HSZRJFAPSA-N 410.493 2.455 0 40 HEAB O=C(Nc1cccnc1)[C@H]1CCC2(CCN(S(=O)(=O)c3ccccc3)CC2)O1 96260935 KBBAVWYWJZWGML-GOSISDBHSA-N 401.488 2.423 0 40 HEAB C[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 108875440 SSHTUNBPVFPNPK-CENBSLRLSA-N 416.927 2.474 0 40 HEAB NC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2)C1=O 214471384 CBGKZAHXFNKXLY-MHWRWJLKSA-N 411.439 2.226 0 40 HEAB COc1cccc(CCCNC(=O)CN(c2ccc(F)cc2F)S(C)(=O)=O)c1 220091550 VRHKZAPCDNBDDM-UHFFFAOYSA-N 412.458 2.488 0 40 HEAB COc1cncc(O[C@H]2CCN(S(=O)(=O)c3ccccc3OC(F)(F)F)C2)n1 220137692 OFHYMEJLUREWCS-NSHDSACASA-N 419.381 2.226 0 40 HEAB COc1cccc(N([C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 220168388 XWNPJXUFEZHJNN-CYBMUJFWSA-N 406.460 2.260 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)NCCOc2cccc(C)c2C)ccc1OC 223935336 QBGVDOWZTYVCLO-UHFFFAOYSA-N 406.504 2.419 0 40 HEAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(c2ccccc2)CC1 225664904 QSMMEDMHLWAVGY-KRWDZBQOSA-N 417.531 2.199 0 40 HEAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(C)(=O)=O)cc1OC 225704464 SHHOREZHKXNYMI-AWEZNQCLSA-N 422.503 2.356 0 40 HEAB CCn1cnc2cc(NC(=O)C[C@H]3CCCN(C(=O)c4ccc(=O)n(C)n4)C3)ccc21 257265289 LYAKHJHSZRIJGV-OAHLLOKOSA-N 422.489 2.031 0 40 HEAB CN1CCN(C(=O)c2ccn(C)n2)C[C@@H]1c1nnn2cc(-c3cccc(F)c3)ccc12 306129782 IMTFBMJEEGFEPE-HXUWFJFHSA-N 419.464 2.398 0 40 HEAB COC1(c2nc(CC(F)(F)F)no2)CCN(C(=O)c2cn(C(C)(C)C)nn2)CC1 579383155 IQIAUJWHNHHMIZ-UHFFFAOYSA-N 416.404 2.299 0 40 HEAB Cn1cncc1C(=O)N1CCCCCc2cc(Cl)ccc2OC[C@@H](O)[C@@H](O)CC1 1615155932 ALYHKZWKDQHTBX-RBUKOAKNSA-N 421.925 2.433 0 40 HEAB CC(C)(C)c1ccc(N2C[C@@H]3CN([C@@H]4CCN(CC(F)(F)F)C4=O)C[C@@H]3C2)nn1 1888853526 UQGXFPKIAYRPTO-QLFBSQMISA-N 411.472 2.305 0 40 HEAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccccc1 831312 ZRDPWRRRZUNYOL-LVSKKATPSA-N 420.490 2.417 0 40 HEAB Cc1ccc(OCc2n[nH]c(SCC(=O)NC(=O)NCc3ccco3)n2)cc1 2651124 YPCNHVQSEZLYGA-UHFFFAOYSA-N 401.448 2.403 0 40 HEAB O=C(NC(=S)N[C@@H]1CCCC[C@H]1NC(=S)NC(=O)c1ccco1)c1ccco1 3225859 IZQVJPHHTVMUJJ-VXGBXAGGSA-N 420.516 2.093 0 40 HEAB COc1ccc(OC)c(N2C(=S)N(c3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)c1 4168054 MXMHXJVMUIQTIQ-DLBZAZTESA-N 404.513 2.481 0 40 HEAB COCCCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(F)cc1 4554446 PLIONIAPBWAQRD-UHFFFAOYSA-N 410.467 2.182 0 40 HEAB O=C(C(Sc1nnnn1-c1ccccc1)C(=O)N1CCCCC1)N1CCCCC1 5903250 ODAREGMCFKAVNX-UHFFFAOYSA-N 414.535 2.148 0 40 HEAB CCOCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cc(C)cc(C)c2)n(C)c1=O 8653976 XTRHLFBGOBEUJT-MRXNPFEDSA-N 411.506 2.338 0 40 HEAB Cc1ccc(NCCn2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1Cl 9763936 MMBMYBLYUOZANU-UHFFFAOYSA-N 400.870 2.069 0 40 HEAB CCCCC(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(OCC)cc2)CC1 9851246 QZWAFCHOCSIWCR-UHFFFAOYSA-N 409.494 2.448 0 40 HEAB O=c1[nH]c(SCc2cc(=O)n3ccsc3n2)nc2c1cnn2-c1ccccc1 10029435 TUTHQOBAPGROKZ-UHFFFAOYSA-N 408.468 2.471 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)NCc2ccc(Cn3cccn3)cc2)cc(C)c1C 12626240 KBGLEGADKCOZQC-UHFFFAOYSA-N 412.515 2.386 0 40 HEAB CCOC(=O)C1=C(C)N([C@@H]2CCS(=O)(=O)C2)C(=O)N[C@@H]1c1ccc(F)cc1F 12756502 NSSRXVJXMLNJEG-MLGOLLRUSA-N 414.430 2.055 0 40 HEAB Cc1cc(C(=O)OCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)c2ccccc2n1 13040552 PHWXVTZFRKJTFY-MRXNPFEDSA-N 418.515 2.372 0 40 HEAB C[C@H]1N(C(=O)N2CCOCC2)[C@H](C)CN1S(=O)(=O)c1cccc(C(F)(F)F)c1 13119410 FDCOEQFPYAKICG-CHWSQXEVSA-N 421.441 2.198 0 40 HEAB NC(=O)c1cccc(NC(=O)C2CCC(C(=O)Nc3cccc(C(N)=O)c3)CC2)c1 14558986 PEZVREYZXMUPHC-UHFFFAOYSA-N 408.458 2.268 0 40 HEAB O=c1[nH]c2ncccc2c(O)c1C(c1ccco1)c1c(O)c2cccnc2[nH]c1=O 16430847 YNGZJDFQCPDPNY-UHFFFAOYSA-N 402.366 2.344 0 40 HEAB CC1CCN(CCCNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)CC1 17813120 QCRGWUXSNLFVDR-UHFFFAOYSA-N 401.960 2.199 0 40 HEAB COC(=O)c1cc(CNC(=O)COc2ccc(C(C)=O)cc2OC)ccc1OC 18059681 YTIHLPWVTUGUCB-UHFFFAOYSA-N 401.415 2.388 0 40 HEAB Cc1ccc(S(=O)(=O)Cc2csc(NC(=O)[C@@H]3CC(=O)N(C4CC4)C3)n2)cc1 19211129 BXLKMAXFFSZDRB-CYBMUJFWSA-N 419.528 2.375 0 40 HEAB CCc1ccccc1Nc1noc2c1CN(C(=O)CC[C@]1(C)NC(=O)NC1=O)CC2 19523049 MXQKIVZUDRNDPL-NRFANRHFSA-N 411.462 2.244 0 40 HEAB CCN1CCN([C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1 19527931 GHEVQZAESYHLBB-LJQANCHMSA-N 409.538 2.305 0 40 HEAB Cc1c(CN2CCO[C@@](Cc3cccc(-c4cccnc4)c3)(C(N)=O)C2)cnn1C 19553735 MEPKHBJJUHDRRF-HSZRJFAPSA-N 405.502 2.090 0 40 HEAB COc1ccc([C@H]2CCCN2CC(=O)Nc2ccc(-n3cnnn3)cc2)cc1OC 19656763 RACOAYZZEMVMKC-GOSISDBHSA-N 408.462 2.455 0 40 HEAB O=C(CC1CCN(S(=O)(=O)c2cccc(F)c2)CC1)N1CCN2CCCC[C@H]2C1 19748812 DPJHPHVFGMMUNJ-IBGZPJMESA-N 423.554 2.313 0 40 HEAB COCC(=O)N1CCO[C@H](c2cc(C(=O)Nc3nccs3)c3ccccc3n2)C1 19754084 DIJATKPYOJUXBI-KRWDZBQOSA-N 412.471 2.490 0 40 HEAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 20030492 BDNVPJQGRDWOET-UHFFFAOYSA-N 417.287 2.210 0 40 HEAB COc1ccc(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC 20768313 YXQOCPAIAMQKMV-UHFFFAOYSA-N 418.515 2.347 0 40 HEAB COC(=O)c1ccc(Nc2nnc(SCc3ccccc3OC)n(N)c2=O)cc1 28536403 MHVYEGXAXQHLKF-UHFFFAOYSA-N 413.459 2.183 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1 35598043 ZOYIFRLTDXNOAC-UHFFFAOYSA-N 405.520 2.252 0 40 HEAB C[C@@]1(c2cccc(NC(=O)/C=C/c3cn(Cc4ccccc4)nn3)c2)NC(=O)NC1=O 40118481 XHADICPAOMECHJ-NEQMZLFVSA-N 416.441 2.033 0 40 HEAB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)N1CCC(C)CC1 42365963 SBBUSHMFDMHZDX-SFHVURJKSA-N 404.507 2.425 0 40 HEAB Cn1c(CN2CCN(CC(=O)Nc3ccc4c(c3)OCO4)CC2)nc2ccccc21 42380838 KFTCNGQASQCYRR-UHFFFAOYSA-N 407.474 2.058 0 40 HEAB Cc1n[nH]c2c1[C@@H](c1c(C)nn([C@]3(C)CCS(=O)(=O)C3)c1C)SCC(O)=N2 44893153 FFWOXEWCAJCVPA-NVXWUHKLSA-N 409.537 2.489 0 40 HEAB O=C([C@H]1C[C@H]1c1cccnc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 57993037 IZAVDLODVJWJNS-HOTGVXAUSA-N 405.907 2.372 0 40 HEAB CCC(CC)(NS(=O)(=O)c1cc(Cl)cc(Br)c1OC)C(N)=O 58162907 MQCCYXQLTPWSIX-UHFFFAOYSA-N 413.721 2.434 0 40 HEAB Cc1ccc(N2N=C(C(=O)NCC3(c4ccccc4)CCOCC3)NCC2=O)cc1 58171379 LYPTUSYNQNYJBU-UHFFFAOYSA-N 406.486 2.109 0 40 HEAB COc1ccc(CC(=O)NO[C@H](C)C(=O)NCCOc2cccc(C)c2)cc1OC 72281162 DDWSTXKCLXGYBT-MRXNPFEDSA-N 416.474 2.186 0 40 HEAB COc1ccc(NC(=O)c2cnc(C3CCN(CC(=O)N(C)C)CC3)nc2C)cc1 72345593 PQYFMZOGYBCNKS-UHFFFAOYSA-N 411.506 2.314 0 40 HEAB Cc1nc(-n2cccc2)sc1C(=O)N1CCC(c2nn(C)c(=O)n2C2CC2)CC1 77148319 UBFVKZWWJNRJTJ-UHFFFAOYSA-N 412.519 2.492 0 40 HEAB C[C@@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)NCCCn1cccn1 79069308 AHTNNYMCNVTRGP-ZDUSSCGKSA-N 414.325 2.262 0 40 HEAB C[C@H](NC(=O)CN1CCN(CC(=O)N2CCCC2)CC1)c1cccc2ccccc12 95347398 PHESKJDMSYOBST-IBGZPJMESA-N 408.546 2.257 0 40 HEAB Cc1nc(CN2CCN(C(=O)Nc3ccccc3OC[C@@H]3CCCCO3)CC2)n[nH]1 95467075 WMJFIQGSNSILOX-KRWDZBQOSA-N 414.510 2.411 0 40 HEAB CN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2cnc[nH]2)[C@@H]1c1ccc2c(c1)OCO2 95479312 XGZDHMMIQOFUER-RTWAWAEBSA-N 418.453 2.408 0 40 HEAB CCCNC(=O)N[C@@H]1CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC(=O)N(C)C1 96113387 GZTFABBLWIGZKJ-CRAIPNDOSA-N 424.492 2.307 0 40 HEAB biogenic,in-vitro CN1C(=O)CO[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H]1c1ccc(F)cc1 96182872 AVUXUTQRODOWGT-FCHUYYIVSA-N 411.477 2.068 0 40 HEAB Cc1cccc(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c1 224229016 YEVIUKRVXPXMID-INIZCTEOSA-N 406.504 2.208 0 40 HEAB COC(=O)c1cc(S(=O)(=O)NCc2ccc(CN3CCOCC3)cc2)ccc1C 224585683 WENBBPSBXYWYCM-UHFFFAOYSA-N 418.515 2.092 0 40 HEAB CS(=O)(=O)c1ccc(S(=O)(=O)NCc2cccc(CN3CCCC3)c2)cc1 224636650 YBRHRPJOYFTQRF-UHFFFAOYSA-N 408.545 2.164 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1nnc(SC)s1 224782064 RSLBJLXNZZUOTR-UHFFFAOYSA-N 414.534 2.305 0 40 HEAB CN(C)c1cc(N2CCC[C@@](O)(CNCc3ccc(OCCF)cc3)C2)ncn1 257264887 LWJVFUJKSKLTER-OAQYLSRUSA-N 403.502 2.012 0 40 HEAB CN(C[C@]1(O)CCCN(c2ccnc3cccnc23)C1)C(=O)c1ccc(CN)cc1 257280462 OKZJKWNBAQXBSX-HSZRJFAPSA-N 405.502 2.192 0 40 HEAB Cc1nonc1CNC(=O)[C@@]1(C)CCCCN1C(=O)c1ccnc(N2CCCC2)c1 257289781 QADVIASYOXJADG-OAQYLSRUSA-N 412.494 2.074 0 40 HEAB Cc1nn(C(F)F)cc1S(=O)(=O)N1CC[C@@H](c2n[nH]cc2-c2ccnc(N)c2)C1 257319549 VSZGHNVRFGDVJM-GFCCVEGCSA-N 423.449 2.132 0 40 HEAB CC[C@@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@@H](C)[C@@H](CC[C@H](O)C[C@H](O)CC(=O)O)[C@@H]21 3831357 TUZYXOIXSAXUGO-WBCKZJAJSA-N 424.534 2.440 0 40 HEAB CN(C(=O)COC(=O)C1c2ccccc2Oc2ccccc21)[C@@H]1CCS(=O)(=O)C1 4162811 OEVTZSJQEOGMBK-CQSZACIVSA-N 415.467 2.113 0 40 HEAB CC1=C(C(N)=O)[C@H](c2cccc(Br)c2)N2N=C(c3ccco3)NC2=N1 4180805 WGPFJWCVXYXHGY-AWEZNQCLSA-N 400.236 2.479 0 40 HEAB Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 5929607 JWCGMXLGWUFMNU-KRWDZBQOSA-N 401.444 2.160 0 40 HEAB COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c(OC)c1 6288972 JWAKNEPOTVGWJI-UHFFFAOYSA-N 420.487 2.285 0 40 HEAB Nc1nc(N)nc(CSc2nnc(COc3ccccc3Cl)n2C2CC2)n1 7181583 NBHLGYDIHYZSRU-UHFFFAOYSA-N 404.887 2.487 0 40 HEAB COCCOC(=O)CCC(=O)NC(=S)Nc1ccc(OC[C@@H]2CCCO2)cc1 7498626 GPGDTXGVJYBQHK-INIZCTEOSA-N 410.492 2.027 0 40 HEAB CC(C)[C@@H](NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O)c1ccc2c(c1)OCCO2 8124920 YHZYXCLHWRPKJI-OAQYLSRUSA-N 423.469 2.365 0 40 HEAB CCOCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(CC)cc2)n(C)c1=O 8653979 SYIKFPCUDVIHKZ-HNNXBMFYSA-N 411.506 2.283 0 40 HEAB CCS(=O)(=O)c1ccc(O)c(NC(=O)Cc2ccc(OC)c(OC)c2OC)c1 8767995 FKGZISPUYNGFSE-UHFFFAOYSA-N 409.460 2.393 0 40 HEAB CSc1ncc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1-c1ccccc1 9114133 YXEJQNXYRLYXBR-UHFFFAOYSA-N 416.528 2.214 0 40 HEAB CN(C)Cc1ccccc1CNC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 9917360 YMDTUYRHLNFZSI-UHFFFAOYSA-N 401.532 2.390 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)CCc2ccco2)CC1 11702414 LANMIMDZHDIODD-ZDUSSCGKSA-N 409.508 2.423 0 40 HEAB Cn1ccnc1[C@@]1(O)COC2(CCN(C(=O)c3cc(-c4ccccc4)no3)CC2)C1 12116252 GHKXKFNFKKKZFQ-QFIPXVFZSA-N 408.458 2.358 0 40 HEAB NC(=O)c1nc(C2=Cc3ccccc3OC2)nc2c1[nH]c(=O)n2CCc1ccccc1 12145956 IGAUXLGABRNEKL-UHFFFAOYSA-N 413.437 2.394 0 40 HEAB COc1cccc(CN2CCC(O)(Cn3cnc4ccccc4c3=O)CC2)c1OC 12187296 YMWBBUQPICXAKJ-UHFFFAOYSA-N 409.486 2.441 0 40 HEAB CC(C)[C@@H](Sc1nnc(N2CCCCC2)n1Cc1ccco1)C(=O)NC(N)=O 12215861 FIGCQGFMMYMVHU-CQSZACIVSA-N 406.512 2.221 0 40 HEAB C[C@H](OC(=O)CCCN1C(=O)NC(C)(C)C1=O)C(=O)Nc1ccc2c(c1)CCC2 12813754 KPVXKEBZLJMETO-ZDUSSCGKSA-N 401.463 2.156 0 40 HEAB COc1ccccc1NC(=O)COc1ccc(C(=O)N2CCOCC2)cc1OC 12919241 NAFJQLFEPSZORQ-UHFFFAOYSA-N 400.431 2.194 0 40 HEAB Cc1ccc(NC(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)C)cc1S(N)(=O)=O 14121370 FMFSCNZVMROKNE-KRWDZBQOSA-N 404.492 2.427 0 40 HEAB O=C1C[C@H](C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CN1Cc1ccco1 14171063 NGJPOLGOAFYSTE-AWEZNQCLSA-N 422.407 2.391 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)CN1CCC(NS(=O)(=O)c2cccs2)CC1 14249650 WPIDGCWAMXWKAS-HNNXBMFYSA-N 419.572 2.469 0 40 HEAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1nnn(CC(C)C)n1 17089468 KOBFPRIGVPDPHG-UHFFFAOYSA-N 413.301 2.227 0 40 HEAB O=C(C[C@@H]1CSc2nc3c(c(=O)n21)CCC3)N1CCN(Cc2ccccc2)CC1 17179091 GSQQHDGPNZIURK-QGZVFWFLSA-N 410.543 2.113 0 40 HEAB O=C([C@@H]1CCCO1)N1CC[C@@H](c2nc(O)c3c(n2)CN(C2CCCCC2)CC3)C1 19014891 ZEAJTFDOYZDYTO-BEFAXECRSA-N 400.523 2.368 0 40 HEAB O=C(c1ccccn1)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(Cc1cccnc1)CC2 19400069 WMTJRRJMUQQIBN-FQEVSTJZSA-N 416.485 2.096 0 40 HEAB CC(C)N1CCc2nc([C@@H]3CCCCN3S(=O)(=O)c3ccccc3)[nH]c(=O)c2C1 19448204 RMSRTAHRCAQJTN-IBGZPJMESA-N 416.547 2.452 0 40 HEAB CC[C@H]1CCCCN1CCCNC(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1 20244487 XJMLUYDLSFERDC-SFHVURJKSA-N 410.584 2.314 0 40 HEAB O=C(NCCCn1ccnc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20455274 TWMAXONKEZHITL-HXUWFJFHSA-N 418.563 2.064 0 40 HEAB CC(C)NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1 22227775 IJQAMHILVDNEGV-UHFFFAOYSA-N 400.497 2.033 0 40 HEAB O=C(NC(NCCN1CCOCC1)(C(F)(F)F)C(F)(F)F)C1CCCCC1 22864013 CNQFFFFNPJVQPO-UHFFFAOYSA-N 405.383 2.426 0 40 HEAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(C/C=C/c2ccccc2)CC1 23642061 CNOBEEBSQYINRQ-UXBLZVDNSA-N 424.545 2.489 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1cccnc1 25061304 AFOGFZPQMBSQBZ-VMPITWQZSA-N 417.487 2.153 0 40 HEAB O=C(NCc1ccnc(N2CCOCC2)c1)c1ccc(I)cc1 25290139 PPVXTQGBESYOAF-UHFFFAOYSA-N 423.254 2.453 0 40 HEAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CCn3c(C)csc3=O)CC2)c1C 25562246 LJBBKEDQFKRCTR-UHFFFAOYSA-N 423.604 2.458 0 40 HEAB COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1 36267646 OLHBCHTYLRGNEF-UHFFFAOYSA-N 420.469 2.351 0 40 HEAB Cc1cccc(C)c1NC(=O)Cn1cnc2c(nnn2Cc2cccc(F)c2)c1=O 40478200 ZHCQTFAXKMKDAW-UHFFFAOYSA-N 406.421 2.431 0 40 HEAB Cn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)CC(C)(C)C)cc2)[C@H]1CO 72321483 CZPXWWKZISUSTH-DYESRHJHSA-N 414.506 2.256 0 40 HEAB biogenic,in-vitro Cn1cc(CN2CCC3(CC2)C[C@]2(CO3)NC(=O)c3cc(Cl)ccc3N2)cn1 72325612 YSADAVCVLCENAX-HXUWFJFHSA-N 401.898 2.380 0 40 HEAB CNC(=O)c1cccc(-c2noc(C3CN(S(=O)(=O)c4ccc(F)cc4)C3)n2)c1 77191225 KUSFJCRDHCQSLU-UHFFFAOYSA-N 416.434 2.023 0 40 HEAB Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@@H]4CCS(=O)(=O)C4)c(C)c3cc12 79190651 OMCIUZCJJWLCKS-CYBMUJFWSA-N 403.456 2.310 0 40 HEAB biogenic C[C@H](CSCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ncccn2)CC1 95430985 PEBWMINMSIFQHK-QGZVFWFLSA-N 414.531 2.238 0 40 HEAB CCNC(=O)N1CC[C@@]2(C1)c1ccccc1S(=O)(=O)N2Cc1csc(C)n1 96143205 AXTRVKOIBUSSLV-GOSISDBHSA-N 406.533 2.287 0 40 HEAB Cc1ccc(CS(=O)(=O)N2CC[C@]3(CN(c4ccccc4)C(=O)CN3C)C2)cc1 96237830 NCDGPYFKZGANBQ-JOCHJYFZSA-N 413.543 2.248 0 40 HEAB CN(C)S(=O)(=O)N1CCC2(CC1)CN(Cc1ccccn1)Cc1ccccc12 96242503 GJXLLJKTWILXDR-UHFFFAOYSA-N 400.548 2.237 0 40 HEAB CC(C)n1cnc([C@H]2CN(S(C)(=O)=O)c3ccc(C(=O)N4CCCCC4)cc32)n1 96267823 LJUYIKGMUJYZQF-KRWDZBQOSA-N 417.535 2.397 0 40 HEAB COc1ccccc1CCNC(=O)C(=O)Nc1cc2c3c(c1)[C@H](C)C(=O)N3CCC2 101078835 AFAZCTIHOPFQBE-AWEZNQCLSA-N 407.470 2.389 0 40 HEAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)c1)C(N)=O 103102587 WPEQCBSGGJQIAJ-IAMHBRQHSA-N 408.520 2.307 0 40 HEAB CC(C)Oc1cccc(N(CC(=O)NCCN(C)c2ccccc2)S(C)(=O)=O)c1 220111468 GKTUXFRTHAFFIM-UHFFFAOYSA-N 419.547 2.492 0 40 HEAB C[C@H](NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222676618 CPIUTMXVMVWMGM-ZDUSSCGKSA-N 408.451 2.240 0 40 HEAB Cc1ccc(-c2noc(CNC(=O)[C@H](c3ccccc3)N(C)S(C)(=O)=O)n2)cc1 225136697 WRSFIACZDYJZEZ-SFHVURJKSA-N 414.487 2.294 0 40 HEAB Cc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)c(C)c1 225171414 FFPMQZAISVHDST-UHFFFAOYSA-N 412.537 2.497 0 40 HEAB C[C@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NC[C@@H]2CCCO2)n1 225907690 XXDZWDRFTQGWGM-HOTGVXAUSA-N 420.583 2.157 0 40 HEAB CN1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(C(=O)c2cnccn2)CC1 248104932 FSKVRIBFKQRMMP-JXFKEZNVSA-N 411.481 2.427 0 40 HEAB CC(=O)N[C@H]1CC[C@](CNC(=O)c2cnc(C3CC3)nc2)(c2ccccc2)CC[C@@H]1O 257309242 UAEQUJLSKYIPJB-HFMPRLQTSA-N 422.529 2.461 0 40 HEAB O=C(c1ccsc1)N1CCN(C2=NO[C@H]3CCN(Cc4ccco4)C[C@H]23)CC1 306126658 FBEQLFAISQOJGI-ROUUACIJSA-N 400.504 2.333 0 40 HEAB Cc1cc(CN2CCC[C@]3(CN(Cc4ccc(O)nc4)CC(F)(F)C3)C2=O)n(C)n1 306142410 WYVMSMNYEQDVFW-FQEVSTJZSA-N 419.476 2.479 0 40 HEAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)ccc1OCC(=O)O 409107507 WKGJWZLRORCCFA-CEITULEQSA-N 409.416 2.147 0 40 HEAB O=C(NCc1cccc(-c2cnco2)c1)[C@@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F 1640576391 RGWNARKZVAGGIA-ICSRJNTNSA-N 423.444 2.301 0 40 HEAB O=S(=O)(c1ccccc1)N(Cn1nnc2ccccc21)Cn1nnc2ccccc21 1857787592 LYEAFULTYGATOU-UHFFFAOYSA-N 419.470 2.482 0 40 HEAB CN([C@@H]1CCN(Cc2nnc(C(F)(F)F)o2)C1)S(=O)(=O)Cc1ccccc1 1888881902 LLWZTYMWZMKFQJ-CYBMUJFWSA-N 404.414 2.125 0 40 HEAB CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)cc1 987743 UHIGWJCDMCRJEH-HNNXBMFYSA-N 424.544 2.317 0 40 HEAB CCOc1cc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2C)c(OCC)cc1-n1cnnn1 1325335 ALWBLTHIUCWRRK-UONOGXRCSA-N 409.512 2.317 0 40 HEAB COc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc(OC)c1OC 3451671 GLKDKDUSCZUTGD-UHFFFAOYSA-N 403.387 2.279 0 40 HEAB CCc1ccc(-n2c(C)c(C)n3c4c(=O)n([C@@H](C)C(=O)OC)c(=O)n(C)c4nc23)cc1 4250795 UVCFABSOJYXURE-AWEZNQCLSA-N 423.473 2.052 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)c1ccc2c(c1)OCO2 4740470 AONDQUJPOWLYRN-HNNXBMFYSA-N 404.444 2.125 0 40 HEAB Cc1cc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n2ncnc2n1 4898030 LHEULQLNUXCEJL-UHFFFAOYSA-N 408.487 2.097 0 40 HEAB CCOc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3ccccc3OC)nc21 4940474 USCPIIICUNATTG-UHFFFAOYSA-N 405.414 2.282 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21)Nc1ccc(F)cc1 4992485 BWHGNSYALJOVLF-HZPDHXFCSA-N 401.785 2.411 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)N[C@H](C(=O)NC3CCCC3)C(C)C)CC2=O)cc1 5246766 UTTHRVHQVMOYQF-YWZLYKJASA-N 401.507 2.248 0 40 HEAB COc1cccc(CN(C)C(=O)CSc2nnc(-c3ccco3)n2N)c1OC 6507936 PZSKBMAQQWZXIH-UHFFFAOYSA-N 403.464 2.020 0 40 HEAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)c2ccc(Cl)s2)C1=O 9414395 SOEMJJBPRDRFFB-KRWDZBQOSA-N 416.850 2.027 0 40 HEAB Cc1ccc(OC[C@H](O)CNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C(C)C)cc1 12239020 BJSMASSMRDZBMZ-OAHLLOKOSA-N 420.487 2.202 0 40 HEAB COc1ccc(OC)c(COC[C@@H](O)CN2CCN(c3ccccc3OC)CC2)c1 12420280 OSVLEGSQOQWGGI-IBGZPJMESA-N 416.518 2.412 0 40 HEAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ncc(C(N)=O)s2)cc1 12766979 GSUZUOIWAVBROE-UHFFFAOYSA-N 416.484 2.319 0 40 HEAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O 12973278 VGWZXIJSSWHXRE-UHFFFAOYSA-N 410.499 2.467 0 40 HEAB O=C(c1ccc(=O)[nH]c1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 13009217 NZPKFGQUPYPILP-UHFFFAOYSA-N 401.466 2.491 0 40 HEAB CCOC(=O)c1sc2c(c1C)c(=O)n(CCO)c(=O)n2Cc1ccc(Cl)cc1 13609760 PTYJVHODPFRIGO-UHFFFAOYSA-N 422.890 2.404 0 40 HEAB COc1ccc(Cc2ccc(OC)c(N3C(=O)C=CC3=O)c2)cc1N1C(=O)C=CC1=O 16226983 GGFHAGNPQXWOIA-UHFFFAOYSA-N 418.405 2.153 0 40 HEAB CCOC(=O)C1=C(COC(=O)Cc2ccccc2F)NC(=O)N[C@H]1c1ccco1 19013150 FNGSKNKPWQAQEZ-SFHVURJKSA-N 402.378 2.376 0 40 HEAB CNc1nc([C@H]2CCCN(C(C)=O)C2)nc2c1CCN(C(=O)c1cccc(OC)c1)C2 19708733 WCSWJELHPQTVHK-KRWDZBQOSA-N 423.517 2.451 0 40 HEAB CCOC(=O)C1=C(CSc2nnnn2-c2cc(C)ccc2C)NC(=O)N[C@@H]1CC 23586957 DSIHPQVFHKDQHL-CYBMUJFWSA-N 416.507 2.280 0 40 HEAB O=C(Cn1cnc2c(sc3ncccc32)c1=O)N1CCN(c2ccccc2F)CC1 35510938 KKCSOJYNCLXDRI-UHFFFAOYSA-N 423.473 2.494 0 40 HEAB CC[C@H](C)[C@@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)OC 36580071 YSYRIPZQPKTNRF-KBXCAEBGSA-N 400.479 2.223 0 40 HEAB COc1ccc(NC(=O)Cn2c(=O)n(CC(C)C)c(=O)c3ccccc32)c(OC)c1 40478568 BNJFQBAZOHDBCJ-UHFFFAOYSA-N 411.458 2.475 0 40 HEAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CCc1cscn1)n2CCC 48355161 NDQILJJBQLXQPS-UHFFFAOYSA-N 419.507 2.229 0 40 HEAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)NC(C)(C)C)c2=O)cc1 57426599 KMZHMXJCVURHIF-UHFFFAOYSA-N 401.488 2.196 0 40 HEAB Cc1ccc(S(=O)(=O)NCCNC(=O)c2ccc(-c3ccccc3)[nH]c2=O)cc1 59251375 GKKXJPJSQNTNOK-UHFFFAOYSA-N 411.483 2.059 0 40 HEAB CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCCCO2)Cc1ccccc1F 64987341 UPHWKUHGLFMTME-UHFFFAOYSA-N 422.478 2.065 0 40 HEAB C[C@H](C(=O)NCc1cccs1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1O2 72326714 HJSJZSXUMDDPOL-SPLOXXLWSA-N 413.499 2.284 0 40 HEAB Cc1nccn1CCNS(=O)(=O)c1ccc2c(c1)[C@H](NC(=O)C1CCCC1)CC2 72345861 JGQXUSRSHJIWSP-HXUWFJFHSA-N 416.547 2.464 0 40 HEAB Cc1nnn(C23C[C@@H]4C[C@H](CC(C(=O)N5CCCN(c6ccccn6)CC5)(C4)C2)C3)n1 100773314 MROARXWZPJAHQN-WSUXWNOTSA-N 421.549 2.411 0 40 HEAB COc1ccccc1CCCNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 219989365 ACDMNNKDXDSJFX-UHFFFAOYSA-N 418.515 2.079 0 40 HEAB COc1ccc(N(C)C(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 222892710 GFCCYTSAAZTPPC-UHFFFAOYSA-N 418.515 2.312 0 40 HEAB O=C(Nc1ccc(F)c(Cl)c1)N1CCN(c2cc(N3CCOCC3)cnn2)CC1 224323439 LADKBOQYEMZKIK-UHFFFAOYSA-N 420.876 2.460 0 40 HEAB CCOC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 224824912 SHCACQFSBMTYLE-UHFFFAOYSA-N 407.444 2.225 0 40 HEAB COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@H]1C[C@@H]3C(=O)N1CCCC[C@H]1CO)NC2=O 247975594 VXRVCCDZBKAQKX-VILXRURSSA-N 414.502 2.323 0 40 HEAB CCN(CC)S(=O)(=O)N1CCC[C@@H](Cc2cc(Nc3cc(C)n[nH]3)nc(C)n2)C1 257223969 DZSJZJOTIJSRBM-INIZCTEOSA-N 421.571 2.401 0 40 HEAB COc1ccc(CN(C)C[C@@]2(O)CCCN(C(=O)c3n[nH]c4c3CCC4)CC2)cc1 257322841 WHPUODMNTKOGNH-HSZRJFAPSA-N 412.534 2.396 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)Cc2cccnc2)CC1 257334796 YHKQNLOVAZXCHG-CQOQZXRMSA-N 409.530 2.460 0 40 HEAB Cn1cc(CN2C[C@@H](c3cccnc3)[C@]3(C2)OCCN(Cc2ccsc2)C3=O)cn1 306129747 ILNYPYIGQQHAJV-UNMCSNQZSA-N 423.542 2.274 0 40 HEAB Cc1c(CN2CC[C@]3(COCc4cnc(N5CCC(F)(F)CC5)nc43)C2)cnn1C 306139056 SOEQUAPQRKBWHC-HXUWFJFHSA-N 418.492 2.428 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCN1CCCCCC1 408703527 RYNVNPCMWQPXJD-UHFFFAOYSA-N 423.579 2.476 0 40 HEAB CCOC(=O)Cc1nnc2c(Nc3cc(Cl)ccc3OC)nc3nonc3n12 408973389 MIFLCEILTRETCI-UHFFFAOYSA-N 403.786 2.172 0 40 HEAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCc1ccc(Br)c(F)c1 500273908 AFEVNTSBYLZKEF-UHFFFAOYSA-N 412.259 2.459 0 40 HEAB CCN(Cc1cn(C)nn1)C(=O)[C@H](NC(=O)c1ccc(OC)cc1)c1ccccc1 504246222 XZKPGWRMDBMKFZ-HXUWFJFHSA-N 407.474 2.344 0 40 HEAB Cc1cc(C)n(-c2cc(N3C[C@@H]4CN(C(=O)c5c(C)noc5C)C[C@H]4C3)ncn2)n1 585615903 NLEVCYVEUPLMGV-IAGOWNOFSA-N 407.478 2.092 0 40 HEAB COc1cccc(C(=O)N2CCCCc3ccccc3OC[C@@H](O)[C@@H](O)CC2)n1 643575373 QHFYOZJPFWCYNS-RBUKOAKNSA-N 400.475 2.060 0 40 HEAB CC(C)n1c(N2C[C@H]3CN(S(=O)(=O)c4cnc[nH]4)C[C@@H]3C2)nc2ccccc21 1888913765 IRQHUPUWBBGGQV-GJZGRUSLSA-N 400.508 2.097 0 40 HEAB CC(C)c1ocnc1CN1CCN(c2ncnc3c2ncn3C[C@H]2CCCO2)CC1 1888913952 DMRHFWSMWSUHAG-MRXNPFEDSA-N 411.510 2.439 0 40 HEAB O=C(CCC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)NCCc1ccccc1F 2097713 JBUKTYKVQGJXQW-WMZOPIPTSA-N 411.477 2.072 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc2c(c1)OCO2 2695043 GIIUQEUUEVBLFE-UHFFFAOYSA-N 418.471 2.138 0 40 HEAB CS(=O)(=O)Nc1cccc(C2=NN(S(C)(=O)=O)[C@H](c3ccccc3F)C2)c1 4036214 YJLLCPBPMPXRJK-KRWDZBQOSA-N 411.480 2.308 0 40 HEAB CCOC(=O)C1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(C)c23)CC1 4296077 WDEFPDMYQXQTHY-UHFFFAOYSA-N 401.463 2.477 0 40 HEAB CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccco1 4736032 MIAMWJMJHCQVNG-UHFFFAOYSA-N 412.475 2.479 0 40 HEAB COc1ccccc1[C@H](C)NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 6309473 PKTQOGZHWZPBIU-HNNXBMFYSA-N 404.488 2.207 0 40 HEAB Cc1cc2oc3c(c(=O)c2cc1C)[C@]1(C(=O)N(C)c2ccccc21)N(CCO)C3=O 6810740 RVAALWDXRASPON-HSZRJFAPSA-N 404.422 2.078 0 40 HEAB CNC(=O)c1ccc(CN(C)C(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1 7848207 MCDYDWDLQUWVSS-UHFFFAOYSA-N 415.515 2.031 0 40 HEAB COC(=O)c1sc(NC(=O)Cn2c(=O)oc3ccccc32)c(C(=O)OC)c1C 8183974 QVWHUJMIAFVDSM-UHFFFAOYSA-N 404.400 2.176 0 40 HEAB COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)Nc3ccc5c(c3)OCO5)[C@@H]4C2=O)c1 9410307 MXGQEFBWBJFCKR-RKCFAAOBSA-N 420.421 2.349 0 40 HEAB CCOc1ccnc2c1c(=O)n(CC(=O)Nc1ccc(C(F)(F)F)cc1)c(=O)n2C 9571876 YTJOFYANLFRNMP-UHFFFAOYSA-N 422.363 2.151 0 40 HEAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)c1ccc(F)cc1 9591269 YJKLHCPWHIBSSI-ZDUSSCGKSA-N 418.808 2.399 0 40 HEAB CCCc1cnc2c(c1SCC(=O)N1CCCCCC1)c(=O)n(C)c(=O)n2C 10216689 OPMMMQNMDMLCKS-UHFFFAOYSA-N 404.536 2.079 0 40 HEAB COc1ccc(OCC(=O)N2CCC[C@H](c3cc(O)nc(-c4cnccn4)n3)C2)cc1 12328708 MWXCGJPUTYIVCS-HNNXBMFYSA-N 421.457 2.433 0 40 HEAB COc1ccccc1N1CCn2c1nc1c2c(=O)n(Cc2cccc(C)c2)c(=O)n1C 12532181 OTNUABXEESHSGN-UHFFFAOYSA-N 417.469 2.414 0 40 HEAB Cc1ccc(OCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1C 12617556 CXEQLNUFLMBOSX-UHFFFAOYSA-N 412.515 2.096 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)N2C[C@H](C)O[C@@H](C)C2)ccc1C 12620850 JVUCHMAVBRTZSM-ULQDDVLXSA-N 411.568 2.462 0 40 HEAB CCOC(=O)C1=C(C)N([C@@H]2CCS(=O)(=O)C2)C(=O)N[C@H]1c1ccc(Cl)cc1 12818152 XSCCJKLEWQSJNZ-ZBFHGGJFSA-N 412.895 2.431 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CCNS(=O)(=O)c1ccccc1F)CC2 12974430 GECXCEPHROVLNW-UHFFFAOYSA-N 422.478 2.096 0 40 HEAB Cc1nc(CN2CCN(C(=O)[C@@H]3CC(=O)N(c4cccc(F)c4)C3)CC2)cs1 19285580 ALKUDLWIQUKICS-OAHLLOKOSA-N 402.495 2.288 0 40 HEAB C[C@@H]1CN(c2nccc(CN3CCN(C(=O)c4ccccc4F)CC3)n2)C[C@@H](C)O1 19497693 DWNZQBAZKHXWIV-IAGOWNOFSA-N 413.497 2.187 0 40 HEAB COc1ccc([C@H]2C[C@@H](NC(C)=O)C[C@@H](CCNC(=O)c3cnc(C)cn3)O2)cc1 19712445 LJFLRYOPABBASU-FBBABVLZSA-N 412.490 2.339 0 40 HEAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2ccccc2)CC1 20000987 XTGOBSUBMALBAT-UHFFFAOYSA-N 413.543 2.429 0 40 HEAB COc1ccccc1N1C[C@@H](C(=O)NCCNC(=O)c2c[nH]c3ccccc23)CC1=O 20735620 GJKRWDMTFXARSE-HNNXBMFYSA-N 420.469 2.076 0 40 HEAB O=C(CNc1ccccc1C(=O)Nc1ccc(Cl)cc1)N[C@H]1CCS(=O)(=O)C1 24345131 JNCLIMAQGFPJJJ-HNNXBMFYSA-N 421.906 2.308 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)NC2CCN(C(=O)C(C)C)CC2)C(C)C)cc1 25247251 CZUFGZABMOAMMN-IBGZPJMESA-N 423.579 2.061 0 40 HEAB O=C(NC[C@H]1CCCO1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 26113048 AHXFJWZMNAGWAQ-XLIONFOSSA-N 416.499 2.079 0 40 HEAB CCOC(=O)N1CCC(NC(=O)COC(=O)c2ccccc2Br)CC1 26809320 NCDXIJSNMBSSFK-UHFFFAOYSA-N 413.268 2.343 0 40 HEAB O=C(NCc1ccncc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 30755729 KFHUGANOTPNPLF-HXUWFJFHSA-N 401.532 2.372 0 40 HEAB CCCSc1ncc(Br)c(C(=O)NCCC(=O)N2CCCC2)n1 46086463 WLBJFAYUKFLMBF-UHFFFAOYSA-N 401.330 2.484 0 40 HEAB COc1c(C)cnc(CN(C)C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c1C 58135461 RPKKYPNDFFGDAE-UHFFFAOYSA-N 405.520 2.295 0 40 HEAB CCN(CC)S(=O)(=O)CCNC(=O)c1c(C)cccc1I 84773502 XJIIQZAPYAYAGN-UHFFFAOYSA-N 424.304 2.001 0 40 HEAB Cc1csc2ncc(C(=O)N3CCC[C@H](C(=O)NC4CCCCC4)C3)c(=O)n12 95463680 DMJCQRIRILEUQD-AWEZNQCLSA-N 402.520 2.366 0 40 HEAB COCCN1[C@H]2CCN(C(=O)CC(C)C)CC[C@@H]2Oc2ccccc2S1(=O)=O 96145786 LIIFQJTXLVXDQQ-IRXDYDNUSA-N 410.536 2.122 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]21)Nc1ccccc1Cl 103085978 GWNWEJPOMYQWGR-HOTGVXAUSA-N 401.785 2.411 0 40 HEAB Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)no1 111991802 FTWRKZMVWGVSTQ-HOTGVXAUSA-N 411.414 2.458 0 40 HEAB CC[C@@H](Oc1ccccc1OC)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 219555954 YXCJYWBILMFTFT-GOSISDBHSA-N 418.515 2.386 0 40 HEAB CN1Cc2ccc(NC(=O)[C@H]3CCC(=O)N3Cc3ccc4c(c3)OCO4)cc2C1=O 223348104 GGGJMDVSBPHLRW-QGZVFWFLSA-N 407.426 2.131 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(F)cc1)Cc1ccccc1Cl 225191716 WKPPOGABRNMHDF-UHFFFAOYSA-N 414.886 2.436 0 40 HEAB COc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1N1C(=O)CCC1=O 225636841 NFLAGIMVVKGNQC-UHFFFAOYSA-N 408.863 2.481 0 40 HEAB COc1ccc(-c2ccc(S(=O)(=O)N3CC[C@H](N4C(=O)COC4=O)C3)cc2)cc1 225704050 FTMUQUQROBDZKN-INIZCTEOSA-N 416.455 2.104 0 40 HEAB CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N[C@@H]2CC[C@H]3OCCO[C@H]3C2)cc1 253406909 VFYYDYDERGLSIH-QRQLOZEOSA-N 424.563 2.105 0 40 HEAB Cc1nc(C(=O)N2CCC3(CC2)NC(=O)[C@@H]2CN(CC4CCCC4)C[C@@H]23)cs1 585106292 OQXLCWKBVHRRED-SJORKVTESA-N 402.564 2.294 0 40 HEAB Cc1cc2c(cc1S(=O)(=O)NC(=O)c1cc3c(s1)CCC3)O[C@@H](C)C(=O)N2 585274200 XLHYUUGWRKEQJI-JTQLQIEISA-N 406.485 2.383 0 40 HEAB O=c1ccc(-n2cccn2)nn1CC1CCN(c2ncnc3ccc(F)cc23)CC1 585501501 HAWNQDYUZOWVLT-UHFFFAOYSA-N 405.437 2.428 0 40 HEAB CCOC(=O)C1CCC(O)(CNCc2nnc3ccc(C(F)(F)F)cn23)CC1 617780051 HFBGUZOAJVTZDI-UHFFFAOYSA-N 400.401 2.322 0 40 HEAB COc1ccc(C(=O)[C@@H](NCCNc2ncccn2)c2oc(C)cc(=O)c2O)cc1 1547139140 HWRMNSDETORALO-QGZVFWFLSA-N 410.430 2.078 0 40 HEAB biogenic COc1ccc(OC)c(C(=O)N2C[C@H]3CN(c4nc(C)nc5c4CCC5)C[C@@H]3C2)c1 1888897546 REEIQIPMKICVAS-HZPDHXFCSA-N 408.502 2.499 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 917273 TYHXOVYFQAXETR-UHFFFAOYSA-N 404.473 2.387 0 40 HEAB O=S(=O)(Cc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 917305 PFJCTPQRZFPUDY-UHFFFAOYSA-N 404.473 2.219 0 40 HEAB CCCC[C@@]1(C)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O 2659862 CYWZDKGBPVVXOY-LJQANCHMSA-N 406.508 2.165 0 40 HEAB COc1ccc(CNC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)cc1 3608468 LQASLTIJBFIQHN-UHFFFAOYSA-N 404.488 2.418 0 40 HEAB CC(=O)N1CCN(C(=O)CN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)CC1 6304143 XEMZNNSWESTEJP-XNTDXEJSSA-N 407.879 2.067 0 40 HEAB CC(=O)c1sc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc1C 6609086 URQAAGSULJIQCJ-LBPRGKRZSA-N 401.444 2.417 0 40 HEAB COc1ccc(Cl)cc1N1C[C@H](C(=O)OCC(=O)Nc2cc(C)on2)CC1=O 7537056 AGYRNUINSYKZHO-LLVKDONJSA-N 407.810 2.180 0 40 HEAB NC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1 7770332 MPUWTJBLBIFOTF-UHFFFAOYSA-N 407.879 2.476 0 40 HEAB COc1ccc(C)cc1CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 8096338 BCRNGUUFUDOONW-UHFFFAOYSA-N 402.516 2.220 0 40 HEAB COc1ccc(-n2nnc3c(N4CCN(C(=O)c5cccs5)CC4)ncnc32)cc1 9850369 LDJOCTTWPLULDT-UHFFFAOYSA-N 421.486 2.243 0 40 HEAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N[C@@H](C)c1ccccc1 11905940 UABPUAIMOYOJHH-AWEZNQCLSA-N 408.501 2.101 0 40 HEAB COc1ncc([C@@]2(O)CC[C@@H]3CN(Cc4cnc5ccccc5n4)C[C@@H]32)c(OC)n1 12407258 IDTBEYSDNLGNJX-UVQUFPMPSA-N 407.474 2.167 0 40 HEAB C[C@H]1CCCC[C@H]1NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C 12601463 IWMANNUUBIPOEE-GOEBONIOSA-N 406.552 2.451 0 40 HEAB Cc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)OCC(=O)NC3CCCC3)[C@@H]4C2=O)c1 12645219 ANIZHWPUKJCVAU-UMCMBGNQSA-N 424.497 2.192 0 40 HEAB NC1=C(C(=O)OCc2ccccc2)[C@]2(C(=O)Nc3ccccc32)C2=C(CCOC2=O)O1 12656941 ZFEMUSUZEGYWTE-HSZRJFAPSA-N 418.405 2.021 0 40 HEAB biogenic CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)c1 14252053 CUFAFXYDWGLBKP-QFIPXVFZSA-N 424.501 2.234 0 40 HEAB Cc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(N3CCOCC3)nc2)cc1C 14803519 CEIXFANANXMSCT-UHFFFAOYSA-N 412.446 2.040 0 40 HEAB CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2 16468153 RTVIQISVWKQIPI-UHFFFAOYSA-N 406.460 2.116 0 40 HEAB O=C(COc1ccc(F)cc1)NCCCS(=O)(=O)N1CCc2ccccc2C1 16849334 LNKXIVAHYODRLC-UHFFFAOYSA-N 406.479 2.099 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2OC)N2CCCN32)c(OC)c1 19169249 YDDREUOVQZNTFY-HKBOAZHASA-N 423.469 2.248 0 40 HEAB CCOc1ccc2cc(CNc3cc(C(N)=O)ccc3N3CCOCC3)c(=O)[nH]c2c1 19519984 SWABEGOOUKQHKZ-UHFFFAOYSA-N 422.485 2.474 0 40 HEAB CO[C@H]1CCC[C@H](C(=O)N2C[C@@H](c3ccc(F)c(F)c3)[C@@]3(COCCC(=O)N3)C2)C1 19592638 JEJJMJMZMVRTLV-DOWNOZBLSA-N 422.472 2.371 0 40 HEAB Cc1nc([C@@H]2CCN(S(=O)(=O)N(C)C)C2)nc2c1CCCN2Cc1ccccc1 19707532 NDNQRMFUUFQHQU-GOSISDBHSA-N 415.563 2.334 0 40 HEAB CNc1nc(C2CCN(C)CC2)nc2c1CCN(C(=O)c1ccc(NC(C)=O)cc1)C2 19707869 IFUOFCFPSHGVGF-UHFFFAOYSA-N 422.533 2.484 0 40 HEAB COc1ccc(CCCNC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)cc1 20244468 HLPRJXYXESXXPS-UHFFFAOYSA-N 405.520 2.300 0 40 HEAB NC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 21000105 ZSVPEHAPKXEFNU-QGZVFWFLSA-N 424.482 2.261 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)N2CCOCC2)cc1OC 22767247 ULIOVCVQOBVODI-MRXNPFEDSA-N 412.533 2.117 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CCn1nc(O)c3ccccc3c1=O)CC2 22905500 HIPQLBQXARVYEH-UHFFFAOYSA-N 409.442 2.094 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1OC 23108149 WAHIHHGRRMFAOF-SFHVURJKSA-N 424.494 2.195 0 40 HEAB O=C([C@H]1CC(=O)N(c2ccccc2F)C1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 24136453 CVWVSUCRTIDSEF-IBGZPJMESA-N 423.488 2.458 0 40 HEAB CC(C)[C@@H](NC(=O)NCc1ccccc1)C(=O)N1CCN(c2nccs2)CC1 25393666 QIAWQGIZTKRHAH-QGZVFWFLSA-N 401.536 2.316 0 40 HEAB NS(=O)(=O)Nc1cccc(CNC(=O)c2cc(C3CC3)nn2-c2ccccc2)c1 32754049 DXUMQKGACTYMAN-UHFFFAOYSA-N 411.487 2.295 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1ccc2c(c1)CCC2 34898212 WXURNNOMOGBBFN-UHFFFAOYSA-N 417.506 2.259 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1cccc(F)c1 36398683 KSOKELGPRBHSDM-UHFFFAOYSA-N 417.506 2.259 0 40 HEAB CC(C)[C@@H](C(=O)OCC(=O)NCc1cccs1)N1C(=O)c2ccccc2C1=O 39655580 GZCCMZQZVSTSIP-KRWDZBQOSA-N 400.456 2.228 0 40 HEAB Cc1ccccc1C(=O)[C@H](O)[C@H]1O[C@@](O)(Cl)C[C@@]1(O)C(=O)c1ccccc1C 40448566 LUEQEPLOOLZFFL-OYNPSCLESA-N 404.846 2.135 0 40 HEAB C[C@H](CNC(=O)/C=C/c1ccc2c(c1)OCO2)NC(=O)/C=C\c1ccc2c(c1)OCO2 44790601 DLAHVXNNXYACGF-VHWWTAKWSA-N 422.437 2.492 0 40 HEAB COC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccccc1 57414230 PQPSILUTOFINER-OAQYLSRUSA-N 406.486 2.290 0 40 HEAB CCOc1ccccc1NC(=O)C(=O)NCC1CCN(C(=O)c2ccncc2)CC1 70893506 IZRZXJFELVIOQG-UHFFFAOYSA-N 410.474 2.087 0 40 HEAB Cc1ccc(-c2noc(CS(=O)(=O)Cc3cc(=O)n4ccc(C)cc4n3)n2)cc1 71853563 SVXGJSVKQNIDSM-UHFFFAOYSA-N 410.455 2.476 0 40 HEAB Cn1nc(C(=O)N2CCCC[C@@H]2c2nc(N)ncc2-c2ccc(F)cc2)ccc1=O 72377169 SOUJDYPSHGPHNX-QGZVFWFLSA-N 408.437 2.326 0 40 HEAB Cc1nn(C)c(C)c1C(=O)C(=O)N(CC(=O)OC(C)(C)C)c1ccc2c(c1)OCO2 78987378 WEHFLUUSERKGGZ-UHFFFAOYSA-N 415.446 2.323 0 40 HEAB O=C(CCN1CCN([C@H]2CCOC2)CC1)Nc1ccc(Br)cc1F 84340724 WONQJNHABOUJAN-AWEZNQCLSA-N 400.292 2.323 0 40 HEAB CCc1nc(C2(NC(=O)CCc3ccc(S(=O)(=O)NC)cc3)CCCC2)no1 89289982 ZYIREFRCGLGCRQ-UHFFFAOYSA-N 406.508 2.058 0 40 HEAB CC(=O)c1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]32)cc1 100033238 UOQDDJOQEXQNPV-RBUKOAKNSA-N 405.414 2.130 0 40 HEAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cc1 100176031 NCGZRQLIYBYCTI-IPWHYPCCSA-N 418.515 2.305 0 40 HEAB O=C(COC(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1cccc(Cl)c1 207516231 DSSKXIQDCVBEGN-BMEPFDOTSA-N 404.850 2.243 0 40 HEAB CCOC(=O)[C@@]1(N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2 218179604 VVWRGOMRMBBQDZ-LNLFQRSKSA-N 423.874 2.269 0 40 HEAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1cccc(F)c1 224991570 WWYFIXGXEXICRF-UHFFFAOYSA-N 407.467 2.067 0 40 HEAB CCOc1cc(CNC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)ccc1OC 225590694 VLKBKNRFUXNGDF-UHFFFAOYSA-N 422.503 2.039 0 40 HEAB CN1CCN(Cc2cccc(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)c2)CC1 257257802 KRDYDMPCBVXXLJ-UHFFFAOYSA-N 407.923 2.206 0 40 HEAB Cn1ccc(C(=O)N2CCC[C@]3(C/C=C/Cc4ccccc4OCC(=O)NC3)C2)n1 257324890 WQQCHHYERLRZGP-OIUIXCLQSA-N 408.502 2.340 0 40 HEAB O=C(N[C@H]1CCS(=O)(=O)C1)C1(Cc2ccc(-c3ccncc3)cc2)CCOCC1 257342253 ZNUCAFCEHRXKAZ-FQEVSTJZSA-N 414.527 2.391 0 40 HEAB COC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(OC)c2)cc1 408605634 NEKIAPVQASXIDT-CQSZACIVSA-N 408.476 2.026 0 40 HEAB Cn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)NCCc1ccccc1 409154449 AYBJMTMSTHPBKQ-UHFFFAOYSA-N 423.542 2.125 0 40 HEAB CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C(N)=O)cc2)cc1 409179051 JPWMWSNFCCQBCD-UHFFFAOYSA-N 403.504 2.291 0 40 HEAB OC[C@@H]1CN(CCCN2CC[C@@H](C(F)(F)F)[C@H](CO)C2)CC[C@@H]1C(F)(F)F 511681442 LHTAVAVRKCAVBL-ZQDZILKHSA-N 406.411 2.362 0 40 HEAB Cc1cc(C)n(-c2ccc(=O)n(C3CCN(c4nc5cccnc5n4C)CC3)n2)n1 1775970048 YLKJCUAZXKHGRT-UHFFFAOYSA-N 404.478 2.169 0 40 HEAB C[C@H]1CN(C(=O)COC(=O)c2ccc(I)cc2)C[C@H](C)O1 3253702 KXHHLLMHCICBOI-QWRGUYRKSA-N 403.216 2.084 0 40 HEAB CN(C(=O)COC(=O)c1ccccc1Nc1ccccc1)[C@H]1CCS(=O)(=O)C1 4058039 KRJVKSXXORFCAF-INIZCTEOSA-N 402.472 2.233 0 40 HEAB CCOCCCNC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)CC1 4998895 KFMHTOWETYSGGD-IBGZPJMESA-N 415.534 2.129 0 40 HEAB COC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1 6455524 KKYBVVCKIHZNMZ-CYBMUJFWSA-N 406.460 2.275 0 40 HEAB COC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 6654900 SZAAWQGONJGOAX-QGZVFWFLSA-N 404.444 2.444 0 40 HEAB COc1cccc(CN(C)CC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c1OC 6882084 CMALJMGQDKWXAR-UHFFFAOYSA-N 421.519 2.025 0 40 HEAB C/C(NCCc1cnc[nH]1)=C1/C(=O)NC(=O)N(c2ccccc2C(F)(F)F)C1=O 6904193 GGLYGWCHKAHHDX-GXDHUFHOSA-N 407.352 2.118 0 40 HEAB CC(C)[C@@H](NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)N[C@@H](C)C(=O)O 8738308 FIVYWKHQPXLMLA-APHBMKBZSA-N 404.467 2.443 0 40 HEAB biogenic COc1ccc([C@@H](CNC(=O)Cn2ncc(=O)c3ccccc32)N2CCCC2)cc1 9613679 HILGCDVQMRUOJP-OAQYLSRUSA-N 406.486 2.358 0 40 HEAB Cn1nc(CC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c2ccccc2c1=O 10109543 VUKSMTFUGGQBRW-UHFFFAOYSA-N 410.518 2.117 0 40 HEAB CC(=O)c1cccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)c1 11858299 DWLQYONYGFXPGM-UHFFFAOYSA-N 422.484 2.065 0 40 HEAB O=C(NC[C@@H]1COCCO1)C1(C[C@H]2CC(c3cccc(F)c3)=NO2)CCOCC1 12156997 JPIGIOBBUHXWMV-QZTJIDSGSA-N 406.454 2.037 0 40 HEAB CCCNC(=O)Cn1c(=O)/c(=C\c2ccc(Cl)cc2)s/c1=C\C(=O)C(C)(C)C 12737287 MKPHNCSHZQMNSX-DPYYQBSUSA-N 420.962 2.314 0 40 HEAB C[C@H](OC(=O)C1=NN(c2ccccc2)C(=O)CC1)C(=O)N1CC(=O)Nc2ccccc21 12897292 NMXJNVYZPYBCQF-AWEZNQCLSA-N 420.425 2.086 0 40 HEAB CCCNS(=O)(=O)c1cc(C(=O)NCCc2ccc(OC)cc2)ccc1OC 14291913 OBGFKWUMPMXQFX-UHFFFAOYSA-N 406.504 2.365 0 40 HEAB Cn1c(=O)c2c(nc3n2CCN3c2cccc(OCc3ccccc3)c2)n(C)c1=O 17148766 YGBYBVCLCKNUFM-UHFFFAOYSA-N 403.442 2.164 0 40 HEAB CC(C)C(=O)N1CCc2nc3cc([C@@H]4CCCN(C(=O)C(C)C)C4)nn3c(O)c2C1 19085966 LRAIFMDRQQQGJP-OAHLLOKOSA-N 413.522 2.338 0 40 HEAB COCCn1nnnc1[C@@H](c1ccccc1F)N1CCN(Cc2ccccc2)CC1 19594100 WRMWNQZSBNAVIM-OAQYLSRUSA-N 410.497 2.366 0 40 HEAB CNc1nc([C@@H]2CCCN2C(=O)c2sc(C)nc2C)nc2c1CCN(C(C)=O)C2 19707275 IRYFYWWDNYAXAG-INIZCTEOSA-N 414.535 2.474 0 40 HEAB O=C(NC[C@H]1CCCO1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 21329574 PHBBDRWVVLWYHD-OAHLLOKOSA-N 420.453 2.401 0 40 HEAB COc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2CC(N)=O)cc1Cl 23347991 YQSNFVMQTITPDM-UHFFFAOYSA-N 421.866 2.416 0 40 HEAB Cc1ccc(S(=O)(=O)NNc2ccc(S(=O)(=O)N3CCCCC3)cn2)c(C)c1 24102015 YQYMPQTVVWWZHI-UHFFFAOYSA-N 424.548 2.178 0 40 HEAB COc1ccc(C)cc1NC(=O)CNC(=O)CNc1ccc(F)c(NC(C)=O)c1 24365312 XIYADFIMSWWZLN-UHFFFAOYSA-N 402.426 2.268 0 40 HEAB O=C([C@@H]1COc2ccccc2O1)N1CCN(C(=O)[C@H]2C[C@H]2c2ccc(F)cc2)CC1 27576942 DGDUZMKRPZIHKB-WFXMLNOXSA-N 410.445 2.440 0 40 HEAB COC(=O)c1ccc(Nc2nnc(SCc3ccc(OC)cc3)n(N)c2=O)cc1 28535218 IYMFKEFWBDYPBX-UHFFFAOYSA-N 413.459 2.183 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)NC1CCCCCCC1 32093056 JGZNMIMXOZTUMR-OIISXLGYSA-N 401.573 2.117 0 40 HEAB Cn1c(C(=O)O)c([C@@H](C(=O)O)N2CCN(Cc3ccccn3)CC2)c2ccccc21 36360099 YONDSDIGTUWXJY-FQEVSTJZSA-N 408.458 2.215 0 40 HEAB COc1cccc(-c2noc(Cn3ccn(-c4ccccc4OC)c(=O)c3=O)n2)c1 49407768 MAKGCBRRNHOYJC-UHFFFAOYSA-N 406.398 2.115 0 40 HEAB COc1cc(NC(=O)N[C@H](C)CN2CCCC2=O)ccc1NC(=O)c1cccnc1 58166772 KCZKQJCSCLLDLN-CQSZACIVSA-N 411.462 2.475 0 40 HEAB CC[C@@H](C)[C@@H](NC(=O)Cn1nc(-c2ccc(Br)cc2)ccc1=O)C(=O)O 71328784 VBUROAZMUCPPDO-PIGZYNQJSA-N 422.279 2.288 0 40 HEAB Cc1ccc(C(=O)NC2CC2)cc1NC(=O)N(C)CC1CCN(C[C@H](C)O)CC1 95408113 XSXSYQQFNPLHGW-INIZCTEOSA-N 402.539 2.444 0 40 HEAB COC(=O)c1ccc(C(=O)N2CCC[C@@H](S(=O)(=O)NC3CCCC3)C2)s1 96005290 OLOIFWUFGOMJFS-CYBMUJFWSA-N 400.522 2.001 0 40 HEAB COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(CC4CC4)CC3)O2)c1 96036671 RDFUPHWZRTXMEI-HXUWFJFHSA-N 410.518 2.308 0 40 HEAB O=S(=O)(c1ccccc1)N1CC[C@]2(C1)c1ccccc1S(=O)(=O)N2CC1CC1 96143035 OHNCWSMOIPALFO-FQEVSTJZSA-N 418.540 2.391 0 40 HEAB Cc1ccc(S(=O)(=O)N2CC[C@]3(C[C@@H]3C(=O)NCc3cccnc3)C2)cc1F 96227030 GEQARORJHWLDJN-XLIONFOSSA-N 403.479 2.246 0 40 HEAB C[C@H](NC(=O)Cc1nc2[nH]c3c(c(=O)n2n1)CCCC3)c1ccc2c(c1)CCCO2 100772217 LTMHZZACXFKJBF-ZDUSSCGKSA-N 407.474 2.041 0 40 HEAB Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3cc4ccccc4s3)CC2)cn1 225598024 HWOXNWJPNMRWOT-UHFFFAOYSA-N 404.517 2.172 0 40 HEAB O=C1[C@H]([C@]2(O)C(=O)Nc3ccccc32)CCCC[C@H]1[C@]1(O)C(=O)Nc2ccccc21 247710589 IYEDRRJMGSUENE-HMOKWFRKSA-N 406.438 2.042 0 40 HEAB C[C@@H](C(=O)Nc1cc2c(cc1N1CCN(C)CC1)n(C)c(=O)n2C)c1ccccc1 408534468 VREOBKODRCKUJJ-MRXNPFEDSA-N 407.518 2.371 0 40 HEAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 538588291 DCWOHQDLUXAIMM-YLJYHZDGSA-N 405.454 2.329 0 40 HEAB CC(C)c1nc(S(=O)(=O)NC[C@@](O)(c2ccccc2)C2CCOCC2)cn1C 575613449 SAZLSQIAWKGCTA-HXUWFJFHSA-N 407.536 2.136 0 40 HEAB CN(C)CC(=O)N1CCC[C@@](C)(c2ccc3c(N)c(C(=O)N(C)C)sc3n2)C1 585179642 ZFFHSGKJBCIASZ-HXUWFJFHSA-N 403.552 2.022 0 40 HEAB Cc1noc(C)c1CN1CC[C@H]2[C@H](CC(=O)NCCC3CCOCC3)OC[C@H]2C1 1565551428 FHPJBVZJCQOKKI-SBHAEUEKSA-N 405.539 2.451 0 40 HEAB CCn1cnc2c(N3C[C@@H]4CN(C(=O)c5cccc(N(C)C)c5)C[C@H]4C3)ncnc21 1888918253 NAPLAZGFOVZFKG-IAGOWNOFSA-N 405.506 2.121 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1 809693 JQNPOCDRDFXZSY-UHFFFAOYSA-N 403.460 2.264 0 40 HEAB COC(=O)c1ccc(/N=c2\sc(C(=O)OC)cc(=O)n2Cc2ccco2)cc1 1442149 VQVZONJYTDVLJP-VXPUYCOJSA-N 400.412 2.357 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)SC(=C3CCCCC3)C2=O)cc1 4387547 DGTNEKCXLFBLTR-UHFFFAOYSA-N 409.489 2.186 0 40 HEAB CS(=O)(=O)c1ccc2nc(NC(=O)CS(=O)(=O)c3ccccc3)sc2c1 4731582 ZXJNCTMBGPCETA-UHFFFAOYSA-N 410.498 2.112 0 40 HEAB COc1ccccc1[C@@H](C)NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 5510784 OYRIATIBYRONTG-OAHLLOKOSA-N 404.488 2.207 0 40 HEAB COc1cc(/C=C\C(=O)O)cc(S(=O)(=O)Nc2ccccc2C(=O)O)c1OC 5729301 XOXUKLFBWWHKOS-FPLPWBNLSA-N 407.400 2.301 0 40 HEAB CCOC(=O)c1sc2ncn(CC(=O)NCCc3ccc(F)cc3)c(=O)c2c1C 6646528 JQNQFRBCLTUEAR-UHFFFAOYSA-N 417.462 2.441 0 40 HEAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCc1cc(-c2ccco2)on1 7772039 OCQUTZPVXDFFHQ-NSHDSACASA-N 401.400 2.105 0 40 HEAB CCOC(=O)C1=NN(c2ccccc2OC)[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 8837355 QVJBNCUQBNXYME-PKOBYXMFSA-N 423.425 2.001 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cccc(OC(F)F)c2)CC1 9049525 XTPPMLZGNPBNEV-UHFFFAOYSA-N 415.418 2.040 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N(C)CC(=O)NC3CC3)cc2)c1 9338407 AGUWNSAKVHASOJ-UHFFFAOYSA-N 415.515 2.455 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)CC1 9532526 CFMYNUAURBCEHB-INIZCTEOSA-N 423.535 2.022 0 40 HEAB CC(=O)NCCOC(=O)c1cc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)ccc1Cl 9874627 NESDUGPCHBFRDX-STQMWFEESA-N 416.927 2.300 0 40 HEAB COc1cc(NC(=O)Cn2nnn(-c3ccccc3Cl)c2=O)c(OC)cc1Cl 10198630 GYCXSOZGHAFHQB-UHFFFAOYSA-N 424.244 2.392 0 40 HEAB COc1ccc(N([C@@H](C)C(=O)NCCCN2CCC(C)CC2)S(C)(=O)=O)cc1 10540612 DEBNTXHCBAGFMR-KRWDZBQOSA-N 411.568 2.088 0 40 HEAB CC(C)n1ncc2c(C(=O)O[C@@H](C)C(N)=O)cc(-c3ccc4c(c3)OCCO4)nc21 11259189 LQKBAPFAGWRZHH-LBPRGKRZSA-N 410.430 2.481 0 40 HEAB COc1ccc(CCNC(=O)CN2CCC[C@@]3(CNC(=O)c4ccccc4O3)C2)cc1 12121649 XVKUVKJICFIKNE-XMMPIXPASA-N 423.513 2.011 0 40 HEAB CNS(=O)(=O)c1cc(NS(=O)(=O)c2cccc(Br)c2)ccc1C 12605623 KFEVARPTEFPPFB-UHFFFAOYSA-N 419.322 2.466 0 40 HEAB CC(C)CC(=O)Nc1ccc(NC(=O)C2CCN(c3ccc4nnnn4n3)CC2)cc1 12729471 XPRZMSJZICYICQ-UHFFFAOYSA-N 422.493 2.359 0 40 HEAB COc1ccc(NC(=O)CN(C)C(=O)CCN2C(=O)[C@H](C)Oc3ccccc32)cc1 12773705 GFVYOKAQEXLAMO-HNNXBMFYSA-N 411.458 2.296 0 40 HEAB CCOC(=O)C1=C(C)N([C@H]2CCS(=O)(=O)C2)C(=O)N[C@H]1c1ccc(Cl)cc1 12818159 XSCCJKLEWQSJNZ-HOCLYGCPSA-N 412.895 2.431 0 40 HEAB COc1cc(Br)c(OC)c(C(=O)NCC(C)(C)N2CCOCC2)c1 12946872 CKUZQTRQFDOSEV-UHFFFAOYSA-N 401.301 2.307 0 40 HEAB O=S(=O)(NCCNS(=O)(=O)c1cccc(Cl)c1)c1cccc(Cl)c1 13008056 JFYSLTCFBIKOSP-UHFFFAOYSA-N 409.316 2.250 0 40 HEAB CSCC[C@H](NC(=O)c1ccco1)C(=O)N1CCN(Cc2ccccc2)CC1 13011297 UCKZFIHJILGDNJ-SFHVURJKSA-N 401.532 2.476 0 40 HEAB COc1cc(-c2nc(CC(=O)NCCc3c[nH]cn3)cs2)cc(OC)c1OC 13689001 ZGUCAJIETVOVKB-UHFFFAOYSA-N 402.476 2.460 0 40 HEAB Cc1cc(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(C)n1C1CCCCC1 16695058 QDUDNJUMWMIYOB-QGZVFWFLSA-N 410.536 2.412 0 40 HEAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCCNC(=O)C1CCCCC1)CC2 16849459 QUYKTTRAEJNETA-UHFFFAOYSA-N 424.563 2.478 0 40 HEAB CC(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)Cc3ccc(C)cc3)[nH]c2=O)C1 19209717 FPTITZBUYBLCIN-HXUWFJFHSA-N 408.502 2.279 0 40 HEAB Cc1ncc(-c2ccccn2)c(-c2ccc(CNC(=O)CN3CCOCC3)cc2)n1 19287081 FUTJVDJFHJNPKN-UHFFFAOYSA-N 403.486 2.462 0 40 HEAB CC(C)N1CCc2nc3cc([C@@H]4CCCN(S(=O)(=O)C(C)C)C4)nn3c(O)c2C1 19448093 NLTXELKLMWZWSE-OAHLLOKOSA-N 421.567 2.119 0 40 HEAB CCN1C[C@H](C(=O)Nc2nc(CS(=O)(=O)c3ccc(C)cc3)cs2)CC1=O 19526994 OPNDQXKZCRYWKQ-CYBMUJFWSA-N 407.517 2.232 0 40 HEAB CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)ccc21 20181965 XNPLLPFJDLUGIC-UHFFFAOYSA-N 413.543 2.492 0 40 HEAB CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NCCSCc2cccc(Cl)c2)C1 20456968 PASDXZUQZRCNKA-OAHLLOKOSA-N 420.000 2.208 0 40 HEAB COc1ccc(NC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)c(OC)c1 22805583 TXPIANCITPLVEG-UHFFFAOYSA-N 411.502 2.395 0 40 HEAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1nc(C(C)(C)C)cs1 29077074 LZQUMNBMZGABMB-UHFFFAOYSA-N 405.524 2.240 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)NCC(C)(C)N3C[C@H](C)O[C@H](C)C3)CC2=O)cc1 30567043 YDMXUYDTJZQDRY-BBWFWOEESA-N 403.523 2.052 0 40 HEAB COc1cccc(N2C(=O)[C@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c1 33821727 GMNXXRIOIFEQEK-GKAYAJSDSA-N 403.438 2.126 0 40 HEAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1CCCc2ccccc21 34855394 LGCPZMUEEOXDDM-UHFFFAOYSA-N 413.543 2.113 0 40 HEAB CC(C)[C@@H](NC(=O)c1ccccc1Br)C(=O)NCc1nnc2n1CCC2 40037530 RCLRLIWZWDDYMV-MRXNPFEDSA-N 420.311 2.058 0 40 HEAB CCOc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccccc3C)c2=O)cc1 40477180 HQXHRMWRCJKSGI-UHFFFAOYSA-N 418.457 2.382 0 40 HEAB O=C(NC[C@H](O)CN1CCCCC1)C(=O)Nc1ccccc1SCC(F)(F)F 41642730 DQSXZJMRWBONIF-ZDUSSCGKSA-N 419.469 2.243 0 40 HEAB O=C1CN(Cc2ccccc2F)[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 56998202 AFKAGCVTWPIFIU-ROUUACIJSA-N 408.882 2.494 0 40 HEAB Cc1cc2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)n(C)c(=O)c2[nH]1 57521548 YEHHOMYMQJYJAB-UHFFFAOYSA-N 415.494 2.150 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 77319324 OJUZFZGYANUVTJ-YRZKEEBRSA-N 408.535 2.224 0 40 HEAB in-vitro COC(=O)C[C@H](c1cccnc1)c1c(O)nc2ccc(Br)cn2c1=O 96231979 LXEMVKOKEZCFDT-GFCCVEGCSA-N 404.220 2.253 0 40 HEAB CO[C@H]1C[C@H]2[C@@]3(CCC[C@@]2(C)COC3)[C@@H]2[C@@H](OC(C)=O)C[C@H]3[C@@H](C)C(=O)[C@]12[C@@H]3O 100359384 LVKOHWCPTHGNMX-UISPCEMHSA-N 406.519 2.362 0 40 HEAB COc1ccccc1/C=c1\sc2n(c1=O)[C@H]1c3ccccc3O[C@](C)(N=2)[C@@H]1C(C)=O 100895686 SXRYTOOFMQJHOE-IGDGVZSASA-N 420.490 2.284 0 40 HEAB O=C(NCCn1nc(-c2ccco2)n(C2CC2)c1=O)c1ccc(Cn2ccnc2)cc1 211074058 HBPBAMHIBZBNRU-UHFFFAOYSA-N 418.457 2.315 0 40 HEAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1nnc(SC)s1 222644636 KLFFHTFGIPWORE-GFCCVEGCSA-N 416.550 2.452 0 40 HEAB CN(CC(=O)N1[C@H]2CC[C@H]1CC(O)(Cn1ccc3ccncc31)C2)Cc1ccccn1 248144191 VGXRSJCCXCLCOK-SFTDATJTSA-N 419.529 2.448 0 40 HEAB Cc1ccsc1CN1CCN2CCn3c(C(=O)NC4CCCC4)nnc3[C@H]2C1 306144531 ZIAYZCVTSWQDAB-MRXNPFEDSA-N 400.552 2.193 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(C(=O)OC)cc2)cc1 408589822 FRZFBQKOSURLOH-ZDUSSCGKSA-N 406.460 2.177 0 40 HEAB NC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 409234414 WKYQZSDRLJEVQA-AWEZNQCLSA-N 421.906 2.478 0 40 HEAB Cn1c(=O)n(C)c2nc(NC(=O)CCC(=O)N3Cc4ccccc4C(C)(C)C3)ccc21 535554795 ZEXHIFGUZVIGPG-UHFFFAOYSA-N 421.501 2.311 0 40 HEAB C[C@]1(N(CCN)S(=O)(=O)c2ccc(C3CCCCC3)cc2)CCS(=O)(=O)C1 575420176 ACMAFWNIGCCHPE-IBGZPJMESA-N 414.593 2.261 0 40 HEAB Cc1ccc(OCC(=O)N2CCC3(CC2)CO[C@H](CN2CCC(O)CC2)C3)cc1 585104013 KNBHEXYXXCFPBH-NRFANRHFSA-N 402.535 2.228 0 40 HEAB CC(C)CC(=O)NC[C@@H]1CCCc2nc3c(c(=O)n21)CN(C(=O)c1ccccc1)CC3 585110180 SOMGRFUNGKAWLK-SFHVURJKSA-N 422.529 2.482 0 40 HEAB COC(=O)COc1ccc(/C=C2\NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1 3659463 BTUGNTLWHNDKOW-WQRHYEAKSA-N 423.425 2.078 0 40 HEAB Cc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(C)(=O)=O)cc1 4036171 STEZJWPYILZHRA-SFHVURJKSA-N 407.517 2.477 0 40 HEAB COC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC(=O)NCc1cccc(OC)c1 4704342 VMNNSTLWPDPQOW-FQEVSTJZSA-N 412.486 2.382 0 40 HEAB CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccccc1OC(F)F 5573494 TVQPVGPWICOKQW-UHFFFAOYSA-N 414.386 2.455 0 40 HEAB Cc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1 5959472 SXQNAFVJUUJNMJ-VAWYXSNFSA-N 402.472 2.440 0 40 HEAB O=C(O)C1CCN(C(=O)C[C@@H](CNC(=O)[C@@H]2CCCN2)c2ccc(Cl)cc2)CC1 6764243 SDZRRAWIQPNJMD-WMZOPIPTSA-N 421.925 2.005 0 40 HEAB COc1ccccc1NC(=O)[C@H](C)OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O 7574508 FUARGOBIMBRMIA-AWEZNQCLSA-N 417.462 2.210 0 40 HEAB COc1ccc(CNC(=O)CNS(=O)(=O)c2ccccc2Br)cc1 7969471 IKASAADAGJKDCS-UHFFFAOYSA-N 413.293 2.052 0 40 HEAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)NCc1ccc2c(c1)OCO2 8157185 KRRPZEJHSXBMRS-GFCCVEGCSA-N 408.505 2.266 0 40 HEAB COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCc3ccccc3OC)[C@H]4C2=O)c1 8880056 ANIUOEFJHVZHBF-MDAIXWLXSA-N 420.465 2.307 0 40 HEAB biogenic COc1ccc(OC)c2sc(N3CCN(C(=O)c4cc(C)n(C)n4)CC3)nc12 9001907 VTYWZARHWLHJHH-UHFFFAOYSA-N 401.492 2.318 0 40 HEAB CCCn1nnc(NC(=S)NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)n1 10128018 QOZDZVOJUNXNHJ-UHFFFAOYSA-N 422.511 2.406 0 40 HEAB CCOc1ccc(CNC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)cc1 10448976 TXEYYPNWIREMFK-UHFFFAOYSA-N 406.504 2.172 0 40 HEAB CCOc1cc(N2CCN(S(=O)(=O)c3ccc(OC)c(C)c3C)CC2)nc(C)n1 12224682 OYIYACPQUDWHNR-UHFFFAOYSA-N 420.535 2.320 0 40 HEAB COc1cccc(N2CCn3c2nc2c3c(=O)n(Cc3cccc(C)c3)c(=O)n2C)c1 12531749 UJSOAUVKUWQAIW-UHFFFAOYSA-N 417.469 2.414 0 40 HEAB O=c1[nH]c(=O)n(C2CC2)c2nc(C3CC3)nc(SCc3nnsc3Cl)c12 12811950 SAYDQFZXXUEHDW-UHFFFAOYSA-N 408.896 2.489 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)CC1 13704809 HAFJGIRUVTTZCH-UHFFFAOYSA-N 423.516 2.191 0 40 HEAB CC(C)c1nn2c(=O)cc(COC(=O)CNC(=O)c3ccc(Cl)cc3)nc2s1 15733891 GFVKZUZBFCPAMR-UHFFFAOYSA-N 420.878 2.401 0 40 HEAB C[C@@H](OC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)C(=O)Nc1cc(F)ccc1F 18582508 IXPCVHMSKIFOAZ-LLVKDONJSA-N 424.425 2.471 0 40 HEAB COc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c(OC)c1 20457166 NRGMHFGPXCITNL-UHFFFAOYSA-N 411.455 2.094 0 40 HEAB COc1ccccc1N1C[C@H](C(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)CC1=O 22468362 DLWDNUJQJVBVJG-MRXNPFEDSA-N 422.485 2.386 0 40 HEAB Cc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc(F)cc2)N2CCN(C)CC2)c1C 22796113 UVBUEOVWJNBZIB-NRFANRHFSA-N 412.509 2.486 0 40 HEAB C[C@@H](C(=O)Nc1cccc(F)c1)N1CCN(CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 22935545 VAKVZHHLRGGHAF-KURKYZTESA-N 404.530 2.275 0 40 HEAB O=C(Nc1ccccc1-n1cncn1)c1ccc(=O)n(CCOc2ccccc2)n1 25004018 JMKWOXQVQJCYKF-UHFFFAOYSA-N 402.414 2.155 0 40 HEAB CCCc1noc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1 28996999 YTRJGPHUCNWPIV-UHFFFAOYSA-N 420.535 2.105 0 40 HEAB CCOC(=O)[C@H]1CCCN(C(=O)[C@H](CCSC)NC(=O)COc2ccccc2)C1 33005264 HVEWZHXWVMABMF-WMZOPIPTSA-N 422.547 2.105 0 40 HEAB C[C@@H]1CN(Cc2ccc(C(=O)NCc3cccnc3-n3cncn3)cc2)C[C@@H](C)O1 40108955 ZHWXJRBQHFVAKG-IAGOWNOFSA-N 406.490 2.202 0 40 HEAB COc1cccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@H]4C)[nH]c(=O)c32)c1 40389062 TZOJPZUYANWWFG-DOMZBBRYSA-N 411.462 2.222 0 40 HEAB COc1cc(=O)c(C(=O)Nc2ccc(N3CCOCC3)cc2)nn1-c1cccc(F)c1 49407650 PICOBVOJWRKQFW-UHFFFAOYSA-N 424.432 2.469 0 40 HEAB CCOC(=O)c1csc(NC(=O)[C@H]2CC(=O)N(C)[C@H]2c2ccc(OC)cc2)n1 71279673 DSBMPASQYKNLOL-BBRMVZONSA-N 403.460 2.487 0 40 HEAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(c2nnc(C(F)(F)F)o2)CC1 77198095 UTXGTSVVMYAZSH-UHFFFAOYSA-N 419.381 2.428 0 40 HEAB C[C@H](CNCCS(=O)(=O)N1CCN(c2ccccn2)CC1)Cc1ccccc1 96013617 PKKLOEZGSQXPHV-IBGZPJMESA-N 402.564 2.002 0 40 HEAB O=C([C@@H]1CC(=O)N(c2n[nH]c3ccccc23)C1)N1CCN(c2ccc(F)cc2)CC1 96343976 WMLVQAYNWNZPRV-OAHLLOKOSA-N 407.449 2.404 0 40 HEAB COc1ccc(CN2CCC3(CC2)CN(c2ncccn2)C[C@@]32CCN(C)C2=O)cc1 97952864 XWXIMBXQNZVUFN-XMMPIXPASA-N 421.545 2.436 0 40 HEAB COc1ccc2c(c1)O[C@@]1(C[C@@H]3CC[C@@H]1C[C@@H]3C(=O)N1CCC[C@H](CO)C1)NC2=O 100181999 IRPMZNGKUFHNRT-IBXWIPLCSA-N 414.502 2.181 0 40 HEAB CC[C@H](C)C(=O)N1CCC[C@H]1c1cc2nc3c(c(O)n2n1)CN(C(=O)C1CC1)CC3 100234927 QHGOEXLMGQYCFU-UGSOOPFHSA-N 411.506 2.439 0 40 HEAB CC(C)OCCCNS(=O)(=O)c1ccc(NC[C@@H]2CCCO2)c(C(=O)O)c1 217646388 OGSZVBDNCLRFTR-AWEZNQCLSA-N 400.497 2.069 0 40 HEAB CN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1 223778171 RLZSMTOZDRVFQH-UHFFFAOYSA-N 413.502 2.022 0 40 HEAB O=C(c1cc[nH]n1)N1CC[C@H](c2c(C(=O)N3CCOCC3)sc3ncccc23)C1 257280404 OKRNHFNVUMUUFM-ZDUSSCGKSA-N 411.487 2.122 0 40 HEAB CC(C)C(=O)N[C@H]1CCN(C(=O)CCc2nc3cc(Cl)ccc3n2C)CC[C@@H]1O 257337032 YRBVTDDTFFHZBY-YJBOKZPZSA-N 420.941 2.283 0 40 HEAB CN1CCN(c2cc3c(cc2NC(=O)CCc2ccccc2)n(C)c(=O)n3C)CC1 408526451 BJUJPRWNDCQWBH-UHFFFAOYSA-N 407.518 2.200 0 40 HEAB CCCN1C(=O)S/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)C1=O 409364072 VPMIHIVTBOOLAY-ATVHPVEESA-N 420.487 2.379 0 40 HEAB Cn1ccnc1[C@H](NC(=O)CCn1c(O)nc2ccccc2c1=O)c1ccccc1 524734605 UYJOIWJGCWFDJO-LJQANCHMSA-N 403.442 2.132 0 40 HEAB c1cn(-c2cc(NC3CCC(Nc4cc(-n5ccnc5)ncn4)CC3)ncn2)cn1 607142759 CQWHTXOIGKEOAF-UHFFFAOYSA-N 402.466 2.473 0 40 HEAB CN1CCN(CC(=O)N2CCCC2)CCOc2ccccc2Oc2ncccc2C1=O 643575134 CCLIGANPNHLISE-UHFFFAOYSA-N 424.501 2.263 0 40 HEAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cn3cncn3)Cc3ccccc31)N2C 643577527 RFDAKUYLWKVWBC-UXHICEINSA-N 424.549 2.307 0 40 HEAB CCC(CC)NC(=O)[C@H]1C[C@]2(CO1)CN(Cc1ncc(C(F)(F)F)[nH]1)CCO2 2056226048 IQZBHGKFWLATTG-CXAGYDPISA-N 404.433 2.093 0 40 HEAB O=C(c1ccc2nn[nH]c2c1)N1C[C@@H]2CN(c3ccc(Br)cn3)C[C@@H]2C1 2298243925 LCKCRTHDZOGVIH-BETUJISGSA-N 413.279 2.324 0 40 HEAB COc1c(Br)c(CCNC(N)=O)c(Br)c(OC)c1OC 1760445 NOVHQDFOUBZNRF-UHFFFAOYSA-N 412.078 2.448 0 40 HEAB CCN(C(=O)Nc1ccccc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 2640239 UHXIXFFKKABKPU-UHFFFAOYSA-N 409.446 2.234 0 40 HEAB CC1=C(C(N)=O)[C@H](c2ccc(Br)cc2)N2N=C(c3ccco3)NC2=N1 4180796 YAKQERMYVFBZIG-AWEZNQCLSA-N 400.236 2.479 0 40 HEAB O=C(NN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O 4380371 HHIGMKHTERPVGQ-UHFFFAOYSA-N 411.373 2.428 0 40 HEAB COc1ccccc1CNC(=O)COC(=O)c1sc2nc(C)[nH]c(=O)c2c1C 5311675 YCDSJZGWQAYTSN-UHFFFAOYSA-N 401.444 2.083 0 40 HEAB O=C(COc1ccccc1F)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 5612168 OMWWGHUOGDADTD-UHFFFAOYSA-N 412.870 2.391 0 40 HEAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)c5ccco5)C4)nc32)cc1 5738600 YEWYWVBIWCJYOA-MRXNPFEDSA-N 418.457 2.484 0 40 HEAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCO)c(C)c2)cc1 7362034 CGFKHSVENFBXOZ-UHFFFAOYSA-N 422.503 2.072 0 40 HEAB CC(=O)NCc1ccc(C(=O)CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)cc1 8332134 LIOUQGKBWFWFJF-NRFANRHFSA-N 411.483 2.351 0 40 HEAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 8410860 GDAOUWPDZQHQKR-UHFFFAOYSA-N 409.398 2.094 0 40 HEAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)ccc21 9255789 IXAYYZFLPRCKGK-KRWDZBQOSA-N 421.453 2.458 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3nccs3)C2)cc1 9306196 ZZSDNMPFJCKKTO-CYBMUJFWSA-N 408.505 2.141 0 40 HEAB O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCc1ccc(F)cc1 9660565 FIUDJKMECCDUJB-UHFFFAOYSA-N 418.428 2.062 0 40 HEAB CSCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NOCc1ccccc1 10319368 FFPHPBFVAOPKCM-INIZCTEOSA-N 419.528 2.095 0 40 HEAB O=C(NCc1cnn(-c2ccccc2)c1)c1ccc(=O)n(CCOc2ccccc2)n1 11582300 WLECMWUEXCOFMW-UHFFFAOYSA-N 415.453 2.438 0 40 HEAB CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2-n2cnnn2)cc1OCC 13017511 HHLFRFPKGFRQFM-UHFFFAOYSA-N 424.461 2.170 0 40 HEAB COc1ccc(N(C)S(C)(=O)=O)cc1C(=O)N1CCN(Cc2ccccc2)CC1 13582940 MONFWRDGQUSEKE-UHFFFAOYSA-N 417.531 2.049 0 40 HEAB COc1cc2cc(C(=O)NCC(=O)Nc3ncc(C)s3)n(C)c2c(OC)c1OC 13734904 MCFYYNKJWARHQN-UHFFFAOYSA-N 418.475 2.338 0 40 HEAB COc1ccc(CNC(=O)CCc2c(C)nn(-c3nc(C)c(C)c(=O)[nH]3)c2C)cc1 16981055 NGCILWJRTSCGTK-UHFFFAOYSA-N 409.490 2.447 0 40 HEAB CC(C)(C)C(=O)N1CCC[C@@H]1c1cc2nc3c(c(O)n2n1)CN(C(=O)C1CC1)CC3 19081309 HJLVCCQKCNFDJS-QGZVFWFLSA-N 411.506 2.439 0 40 HEAB Cc1nc(C(N)=O)c2c(n1)n(-c1ccccc1F)c(=O)n2CC(=O)c1cccs1 19240624 ILPXXQSWXWYDJQ-UHFFFAOYSA-N 411.418 2.073 0 40 HEAB COc1nn(Cc2cc(=O)[nH]c(N[C@@H](C)c3ccncc3)n2)c(=O)c2ccccc12 19717570 VLPXSYCJFSRBIH-ZDUSSCGKSA-N 404.430 2.105 0 40 HEAB COCCn1c(=O)n(C)c(=O)c2ccc(C3CCN(Cc4ccccc4)CC3)nc21 19743580 JZHWGOVOTHCIFC-UHFFFAOYSA-N 408.502 2.121 0 40 HEAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccc(C(N)=O)cc2)CC1 19867734 QUPUKSIFDBVHEZ-UHFFFAOYSA-N 415.515 2.274 0 40 HEAB CCOC(=O)c1sc2nc3c(cc2c1NC(=O)N1CCN(CCO)CC1)CCC3 20646469 XAWUBOBZWGTEGM-UHFFFAOYSA-N 418.519 2.104 0 40 HEAB Cc1c(NC(=O)CCn2cnc3ccsc3c2=O)c(=O)n(-c2ccccc2)n1C 22200589 QCBCIEYISNWHEG-UHFFFAOYSA-N 409.471 2.285 0 40 HEAB CN(Cc1ccccc1)C(=O)c1ccccc1C(=O)OCc1nc(N)nc(N(C)C)n1 23076203 PIPUBYNJKIVJMV-UHFFFAOYSA-N 420.473 2.149 0 40 HEAB COc1cc(/C=C/C(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc(Cl)c1OC 30118103 YASVAXWWSKLVGE-ONEGZZNKSA-N 422.909 2.468 0 40 HEAB NC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)CC1 30757798 BAYYPXQMHPKJRX-UHFFFAOYSA-N 421.906 2.478 0 40 HEAB O=C(C1=NN(c2ccccc2)C(=O)CC1)N1CCN(CCOc2ccccc2)CC1 32497380 LHSZOJCCLAQIIC-UHFFFAOYSA-N 406.486 2.393 0 40 HEAB Cc1cccc(N2CCN([C@@H](C)C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2)c1C 32753283 JERMANAENVLXHE-FQEVSTJZSA-N 424.545 2.392 0 40 HEAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(c3ccc(C(N)=O)cn3)CC2)cc1 32860083 NTMXUUNIUSHEFH-HNNXBMFYSA-N 402.520 2.205 0 40 HEAB O=C1CN(S(=O)(=O)c2cccc(NC(=O)c3cc4ccccc4s3)c2)CCN1 32915622 ZBIDBYGHLPWBLW-UHFFFAOYSA-N 415.496 2.274 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)N(CC(=O)OC)C(C)C)c(Br)c1 32927462 ITTKMWUBPVEOLN-UHFFFAOYSA-N 422.297 2.198 0 40 HEAB CC(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)NCc2ccc(C)cc2)CC1 34886052 JOPNBCKHGRRVMH-UHFFFAOYSA-N 408.502 2.028 0 40 HEAB C[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(Oc2ccccc2)cc1 36359974 JVNPKASJQMXJBV-HOCLYGCPSA-N 417.487 2.292 0 40 HEAB COC(=O)[C@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1cc(OC)ccc1OC)C(C)C 36593011 OURKBYWXMCAJLX-IEBWSBKVSA-N 416.478 2.282 0 40 HEAB biogenic O=C1CN(Cc2ccc(F)cc2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 36601782 PRHSNXBDVVEWJR-QZTJIDSGSA-N 408.882 2.494 0 40 HEAB CC(C)NC(=O)Cc1ccc(NS(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)cc1 40072763 DJDLTTMNCNYWBV-UHFFFAOYSA-N 418.519 2.119 0 40 HEAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)oc2c1C(=O)CCC2 40129614 STTIMZKILSMOKM-UHFFFAOYSA-N 420.462 2.393 0 40 HEAB O=C(Cn1cc(Br)ccc1=O)NCCNc1ccc(C(F)(F)F)cn1 47528940 OZEPXFUAQIMPTQ-UHFFFAOYSA-N 419.201 2.253 0 40 HEAB Cc1ccc(OCCN(C)C(=O)CNC(=O)[C@@H]2c3ccccc3C(=O)N2C2CC2)cc1 48314416 JKBNTDYMSIKNGT-QFIPXVFZSA-N 421.497 2.308 0 40 HEAB COc1ccccc1NC(=O)Cn1cc(S(=O)(=O)N2CCCCCC2)ccc1=O 49410508 IVNUIUUTCGKXQG-UHFFFAOYSA-N 419.503 2.060 0 40 HEAB COC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@H]1c1ccccc1 57414280 MYCGFDSLFMQSER-NRFANRHFSA-N 424.476 2.429 0 40 HEAB Cc1cc2nn(CC(=O)NC3CCCCC3)c(=O)n2c(N2CCc3ccccc3C2)n1 57505690 RDKVQLPRORAKSI-UHFFFAOYSA-N 420.517 2.211 0 40 HEAB CCOC(=O)N1CCc2nn(CC(=O)Nc3ccc(F)cc3Cl)c(=O)cc2C1 67318963 OPOYCGUWJGZHBP-UHFFFAOYSA-N 408.817 2.189 0 40 HEAB C[C@@]12CC[C@@H](C[C@@H]1C(=O)NCCN1CCCCC1)[C@]1(C2)NC(=O)c2cccnc2N1 72342634 HRJRKHBJKIHOJX-GFHCSAFJSA-N 411.550 2.362 0 40 HEAB CCC[C@@H](NS(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1)c1nnc2ccccn12 79048709 IPYSPHDEEVEILV-OAHLLOKOSA-N 416.507 2.113 0 40 HEAB CC(C)(C)NC(=O)NC(=O)CNC(C)(C)COc1ncccc1Br 95456048 CBVZGRNIYRCNSO-UHFFFAOYSA-N 401.305 2.215 0 40 HEAB Cn1cnc(C(=O)N2CCC[C@]23CCCN(S(=O)(=O)Cc2ccccc2)C3)c1 96071357 HKCIXKZJRVUTBJ-FQEVSTJZSA-N 402.520 2.021 0 40 HEAB Cc1nc(O)c2c(n1)C[C@H]1CC[C@H](C2)N1C(=O)[C@H]1CC(=O)N(c2ccccc2C)C1 100219907 HCOSGQDVFSZHCB-GVDBMIGSSA-N 406.486 2.310 0 40 HEAB COC(=O)[C@@H](NC(=O)CCC(=O)O)c1ccc(OCc2ccccc2)c(OC)c1 199412671 AEEZEECPDZHMPQ-FQEVSTJZSA-N 401.415 2.469 0 40 HEAB COc1cccc(OCCNC(=O)[C@@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)c1 223889130 JCZHBKMIGDGVHO-MRXNPFEDSA-N 406.504 2.353 0 40 HEAB CC(=O)N[C@H]1CC[C@](CNC(=O)Cc2c(C)noc2C)(c2ccccc2)CC[C@@H]1O 257300563 RUUXYKSYFVWKPX-FUDKSRODSA-N 413.518 2.328 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)NCCOc2cc(C)ccc2C)Oc2ccccc21 260885950 BJHAHTBNEIYGSE-HXUWFJFHSA-N 418.515 2.416 0 40 HEAB O=C(NCc1ccccn1)c1nnc2n1CCC21CCN(C(=O)c2ccccc2)CC1 306130529 JIXNROFZKJGPBL-UHFFFAOYSA-N 416.485 2.181 0 40 HEAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)NC[C@@H]1CCCO1 408536185 YMMYIZHURYXUPP-KRWDZBQOSA-N 408.451 2.301 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)ccc1C 408625504 STXKUFWALXJVEI-UHFFFAOYSA-N 405.495 2.395 0 40 HEAB C[C@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408659643 MLCCJZAKRVTDBU-PRNVEUERSA-N 402.834 2.017 0 40 HEAB Cc1nsc2ncn(CC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)c(=O)c12 555465064 WVHLAUPDQZILTD-CQSZACIVSA-N 412.471 2.296 0 40 HEAB NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CN(C(=O)CC[C@H]2CCCO2)CCO1 585287455 XDLHNWPTUXXWJJ-UZLBHIALSA-N 410.898 2.151 0 40 HEAB CCO[C@@H]1C[C@H](N(C)C(=O)COCC(=O)N(C)[C@H]2C[C@@H](OCC)C2(C)C)C1(C)C 607075488 QPIFCBSIWJKSPV-WNRNVDISSA-N 412.571 2.327 0 40 HEAB CCOC(=O)Cc1cnc(N(C)C(=O)c2ccc3c(c2)NC(=O)[C@@H](C)N3C)s1 1525310745 MRAIBUDOKMSQLO-LLVKDONJSA-N 402.476 2.302 0 40 HEAB Cc1[nH]c(-c2ccncc2)nc(=O)c1CCC(=O)Nc1cn(-c2ccccc2)nn1 1649039545 UKTCPXYQEVATSF-UHFFFAOYSA-N 401.430 2.292 0 40 HEAB COc1ccc(Cn2ccn(C[C@H]3CC(=O)N(Cc4ccccc4)C3)c(=O)c2=O)cc1 1889260576 HHBBFMXONRDRIY-HXUWFJFHSA-N 419.481 2.116 0 40 HEAB COCc1nnc(NC(=O)CN2CCC[C@](O)(COc3ccc(C)c(C)c3)C2)s1 2037916100 NUHFPVAWGZQGJC-HXUWFJFHSA-N 420.535 2.146 0 40 HEAB O=C(O)CN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C1=O 2068309 KYRBALUEXUYLGH-ASPXRTSYSA-N 412.239 2.470 0 40 HEAB CCc1ccc(-n2c(O)c([C@H]3OC(=O)c4c3ccc(OC)c4OC)c(=O)[nH]c2=O)cc1 2144762 WKDIUKSBTUUMNA-KRWDZBQOSA-N 424.409 2.071 0 40 HEAB biogenic C[C@@H](Sc1nnc2ccccn12)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 3505795 MCRMDXRUPZXZLT-SECBINFHSA-N 409.393 2.382 0 40 HEAB COc1cc(OC)c(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1NC(C)=O 4239970 ZTSQYEYPEPVVCT-UHFFFAOYSA-N 408.432 2.234 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2c(F)cccc2F)cc1OC 4691081 HLHXRBOHJKLWBX-UHFFFAOYSA-N 400.403 2.241 0 40 HEAB O=C(NCc1ccccc1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(C2(O)CCCC2)nn1 8299732 NLBYNTMTPJRQBU-AQNXPRMDSA-N 409.534 2.067 0 40 HEAB biogenic,in-vitro O=C(c1cncc(Br)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 8982290 NDPZKOQAZGTPGW-UHFFFAOYSA-N 424.320 2.132 0 40 HEAB COc1ccc(CCNC(=O)[C@H](C)NS(=O)(=O)/C=C/c2ccccc2)cc1OC 10025645 DBABSWGEASMRNU-GRNBYLDVSA-N 418.515 2.341 0 40 HEAB COC(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(OC)c(OC)c3)ccc2=O)cc1 10131847 TVBVPWHIIMZODZ-UHFFFAOYSA-N 423.425 2.353 0 40 HEAB CCCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)N(C)C)CC2)cc1 10326579 MIKNMAZAPVIOQU-UHFFFAOYSA-N 411.524 2.100 0 40 HEAB C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)C1=O 11904990 LYDPQYMCPYHBTJ-LLVKDONJSA-N 414.892 2.453 0 40 HEAB O=C(c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)N1CCCc2ccccc21 12029681 NKWFDTNTCVIQMR-GOSISDBHSA-N 419.524 2.240 0 40 HEAB CCn1cc([C@H]2C[C@@H](C(=O)Nc3ccccc3SC)N(C)S(=O)(=O)N2)c(C)n1 12130360 GKZKFNYNFQSWHJ-CVEARBPZSA-N 423.564 2.152 0 40 HEAB COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CN(C)CC(=O)Nc1cccc(C)c1C 12782667 HRQOLLMIJHEDQH-NRFANRHFSA-N 423.513 2.300 0 40 HEAB CN(CC(=O)Nc1ccccc1Cl)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 12895314 ZOZJDVUTXUKKAE-UHFFFAOYSA-N 402.817 2.230 0 40 HEAB O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1 13722981 NLPWVGKIOKVIOE-FQEVSTJZSA-N 420.469 2.331 0 40 HEAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 14871120 OYUGEWUJOHMQPD-UHFFFAOYSA-N 423.922 2.436 0 40 HEAB Cc1cccc(NC(=O)CN2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)c1C 15047731 RGGMNVPSLLTEHW-NRFANRHFSA-N 409.486 2.368 0 40 HEAB C[C@H](OC(=O)COc1cccc2c1OC(C)(C)C2)C(=O)NC(=O)NC1CCCC1 15854669 SAMQUCCSGFMXRS-ZDUSSCGKSA-N 404.463 2.479 0 40 HEAB C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)Nc3ccccc3C(N)=O)c(Cl)c2)C1=O 15858448 JSTOOKVTGKJGHP-JTQLQIEISA-N 421.862 2.004 0 40 HEAB CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 16691740 TWXZWFSMMYMPGR-UHFFFAOYSA-N 408.476 2.362 0 40 HEAB Cc1cccc(N2C[C@H](c3cc(=O)[nH]c(NCCc4cnccn4)n3)CC2=O)c1C 19235585 KQEPDDQDNRAUBL-MRXNPFEDSA-N 404.474 2.352 0 40 HEAB Cc1noc(C)c1CCC(=O)N1CCC(c2cc3nc(N(C)C)ncc3c(=O)[nH]2)CC1 19580610 UDJSRGNOQCTWPS-UHFFFAOYSA-N 424.505 2.328 0 40 HEAB O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCN1C1CCCCC1 19660073 TWIRRYVYPVESFF-HXUWFJFHSA-N 405.564 2.494 0 40 HEAB Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C(=O)NCc1ccccc1Cl 20744289 BKZQBPMDSRBNKK-UHFFFAOYSA-N 421.906 2.443 0 40 HEAB COc1ccc([C@@H](C)NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)cc1OC 22230859 APAYTRFZIYAXQD-CQSZACIVSA-N 422.503 2.356 0 40 HEAB Cc1ccccc1-n1nnnc1SCC(=O)N1CCN(Cc2ccccc2)CC1 22358635 UHTFXBGCVLAXPN-UHFFFAOYSA-N 408.531 2.407 0 40 HEAB CS(=O)(=O)N(CC(=O)N[C@H]1CCCc2ccccc21)c1ccc2c(c1)OCCO2 22372891 LCDYRBGHKYLTEO-SFHVURJKSA-N 416.499 2.418 0 40 HEAB COc1cc(C(=O)NC[C@H](c2ccsc2)N2CCN(C)CC2)cc(OC)c1OC 22765413 UFGDHJWDWMNWQL-QGZVFWFLSA-N 419.547 2.492 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(F)cc2)N2CCN(C)CC2)cc1C 22796195 ATVJZMBLZWFWSH-OAQYLSRUSA-N 412.509 2.486 0 40 HEAB O=C(NC[C@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 31242715 DAYUAJACZRZECU-GJZGRUSLSA-N 422.528 2.105 0 40 HEAB NC(=O)c1ccc(N2CCCC2)c(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)c1 32905765 HXVFNJAEROZRIR-UHFFFAOYSA-N 421.906 2.452 0 40 HEAB Cc1cc(C(F)(F)F)nn1CCNS(=O)(=O)c1ccc(N2CCCC2=O)cc1 36614534 UDYJSPOPVFTXQA-UHFFFAOYSA-N 416.425 2.316 0 40 HEAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@H](C(=O)c4ccccc4)[C@@H]3C2=O)cc1 37238524 DTLRGXPHNQYASR-BQJUDKOJSA-N 418.449 2.447 0 40 HEAB biogenic COC(=O)c1ccc(N2CCCC2)c(NC(=O)Cc2n[nH]c(=O)c3ccccc23)c1 40040638 BUXPBEDIHIPCEL-UHFFFAOYSA-N 406.442 2.491 0 40 HEAB CS(=O)(=O)NC[C@@H]1CCCN(C(=O)c2ccccc2SC[C@@H]2CCCO2)C1 40122627 BBBYQVYMIIUGKN-HOTGVXAUSA-N 412.577 2.359 0 40 HEAB Cc1oc(C(=O)N(C)C[C@H]2COc3ccccc3O2)cc1S(=O)(=O)N1CCCC1 40129754 DJPAWGHECBHEKY-HNNXBMFYSA-N 420.487 2.285 0 40 HEAB CC(=O)Nc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)cc1 40132579 AVOQBHMBHYAYSI-UHFFFAOYSA-N 405.476 2.261 0 40 HEAB O=C(Nc1nccs1)[C@@H]1CCCN(C(=O)CN2C(=O)CCOc3ccccc32)C1 40148979 MSRBQKWRRMDSPK-CQSZACIVSA-N 414.487 2.136 0 40 HEAB Cc1cccc(CCCNC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c1 44900393 WYIMXGUSHWWJSM-UHFFFAOYSA-N 407.511 2.496 0 40 HEAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1[C@@H]1CC(O)=Nc2c1c(=O)[nH]n2C(C)C 71279967 APWBTURFBGMWTD-STQMWFEESA-N 407.496 2.054 0 40 HEAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N[C@@H](C)CO[C@H]1CCOC1 79057738 IUEVLRHVNOWSCX-GWCFXTLKSA-N 415.416 2.003 0 40 HEAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C(=O)NCCN(C)C 95461362 SNLCBIXXPBVJCV-UHFFFAOYSA-N 407.467 2.347 0 40 HEAB C[C@H](C(=O)NCCC1CCN(C)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O 95482559 BOPLXHNMFPXHAA-CQSZACIVSA-N 401.960 2.343 0 40 HEAB CCOC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4ccccc4[nH]3)CC2)c1 96003791 CGCLHZHKCAHWCR-UHFFFAOYSA-N 414.487 2.251 0 40 HEAB O=C(NCc1ccccc1)[C@H]1C(=O)N(Cc2ccccc2)C(=O)[C@@H]1C1(O)CCCC1 100710410 AZLBELZNTLQDJJ-VQTJNVASSA-N 406.482 2.409 0 40 HEAB O=C(NCCn1nc(-c2ccco2)n(C2CC2)c1=O)c1ccc(Br)o1 211074985 SZEPIIZJLQKRIX-UHFFFAOYSA-N 407.224 2.425 0 40 HEAB COc1cccc(N([C@H](C)C(=O)NCCCN(C)c2ccccc2)S(C)(=O)=O)c1 220186979 WHAONKAHTLUCJJ-QGZVFWFLSA-N 419.547 2.492 0 40 HEAB COc1cccc(N(CC(=O)NCCOc2ccc(C)cc2C)S(C)(=O)=O)c1 223645402 OUAFIEWJWPFJDS-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB COC(=O)c1ccc(OC)c(S(=O)(=O)NCc2ccnc(-c3cccnc3)c2)c1 225641792 FPIRISXWXYOVPG-UHFFFAOYSA-N 413.455 2.417 0 40 HEAB CCN1CCC[C@@H]1CNC(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C[C@@]21NC(=O)c2cccnc2N1 253596227 ORHZLBSCYCIDCT-UUWCXCJTSA-N 411.550 2.360 0 40 HEAB C[C@@]12C[C@@H](c3ccccc3)C[C@@](CO)(CC[C@@H](n3cc(C(=O)O)ccc3=O)[C@@H]1O)O2 257339583 ZCKARSGRLZFJGI-WXRDQJQYSA-N 413.470 2.326 0 40 HEAB COc1ccc(CN2CCN(c3nccn4c(-c5cnn(C)c5)cnc34)CC2)cc1 306133428 MKXZQMZLSXZTQM-UHFFFAOYSA-N 403.490 2.461 0 40 HEAB COCCNC(=O)c1nnc2n1CC1(CC2)CCN(Cc2ccc(C)s2)CC1 306141400 VUNOLERWTDTZIN-UHFFFAOYSA-N 403.552 2.253 0 40 HEAB COc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2nnc(C)s2)c(OC)c1 408683902 JBXWNYQXKDMRQE-UHFFFAOYSA-N 422.463 2.154 0 40 HEAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)ccc1O 409213867 UZLACYCMSOHJIQ-LWLPBDFMSA-N 406.460 2.122 0 40 HEAB NC(=O)c1cn(CC(=O)N[C@H]2CCN(c3ccccc3Cl)C2=O)c2ccccc12 521935703 ZZRDWRXGPUGWGM-INIZCTEOSA-N 410.861 2.315 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CC[C@H](Cn2nnc3ccccc3c2=O)CC1)C(=O)O 584906350 XPFJVRRUJNMMRX-ADAWSYLGSA-N 400.479 2.213 0 40 HEAB COc1cc(OC)cc(C(=O)N2CCC3(CC2)CO[C@H](CN2CCOCC2)C3)c1 585103165 FBAHCNKDJJBPAN-FQEVSTJZSA-N 404.507 2.047 0 40 HEAB COc1ccc(CN2CCO[C@]3(COCC(=O)N(c4ccccc4)C3)C2)c(OC)c1 2037983707 CTZLUQDXLICJOC-HSZRJFAPSA-N 412.486 2.338 0 40 HEAB CN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)N(NC(=O)c2ccccc2)C1=S 662333 OUHJBHJPWDPXBE-OAHLLOKOSA-N 416.890 2.441 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(OC)c(OC)c1 1027479 FVTMYTDTIHUTKV-UHFFFAOYSA-N 411.432 2.308 0 40 HEAB O=C(O)CCC(=O)N(CCc1ccccc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O 2490946 AYIFVSYFSZZSMS-GOSISDBHSA-N 412.417 2.394 0 40 HEAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c2[C@H]1c1ccccc1 2710072 WXRHVTXMQQAALE-GOSISDBHSA-N 403.438 2.468 0 40 HEAB CC[C@@H](C)SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1OC 3258091 YVDDKPJAGIQFRQ-CYBMUJFWSA-N 402.538 2.186 0 40 HEAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc3ccccn13)n2CCC 3407025 AIWJSSPCVKDEBI-UHFFFAOYSA-N 413.507 2.431 0 40 HEAB COc1ccc(N2C(=S)N(c3ccc(OC)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 3643083 INOUFMUREQWINK-QZTJIDSGSA-N 404.513 2.481 0 40 HEAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cn(CC(N)=O)c3ccccc23)C1=O 4931732 PVAOXAQXWWQHFJ-VIZOYTHASA-N 401.444 2.115 0 40 HEAB COc1ccc(-n2nc3c(c2NC(=O)C(=O)NCCCOC(C)C)CSC3)cc1 4941653 IYADAYPCUJSLHP-UHFFFAOYSA-N 418.519 2.498 0 40 HEAB CNC(=O)NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1CCCOC(C)C 5568610 SSHGAOBNSIPPOS-CYBMUJFWSA-N 406.508 2.148 0 40 HEAB Cn1c(=O)c2cc(C(=O)c3cc(F)ccc3O)cnc2n(Cc2ccccc2)c1=O 6935490 TXEBSJDARFBEIT-UHFFFAOYSA-N 405.385 2.219 0 40 HEAB CC(C)[C@@H]1N(C(=O)N2CCOCC2)CCN1S(=O)(=O)c1ccc(Cl)cc1 7660502 HBAUAPZMAZLICZ-MRXNPFEDSA-N 401.916 2.081 0 40 HEAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(C(=O)OC)cc1 7781541 IBFKJZUVHGPBLL-SFHVURJKSA-N 402.472 2.188 0 40 HEAB CSCC[C@@H](NC(=O)[C@H](CC(C)C)n1c(O)nc2ccccc2c1=O)C(=O)O 8994055 DRGFQQPMFAXLQF-CABCVRRESA-N 407.492 2.012 0 40 HEAB biogenic CNC(=O)COC(=O)c1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1 9437782 QTTIIHFOJCORSM-UHFFFAOYSA-N 418.515 2.365 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3ccccc3F)CC2)cc1 9886604 YBHSCZODMGPWMQ-MRXNPFEDSA-N 405.495 2.150 0 40 HEAB COC[C@@H](C)N1C[C@@H](C(=O)N2CCC(c3nc4ccccc4cc3N)CC2)CC1=O 12087852 JUTZSWKHMBLUDL-QAPCUYQASA-N 410.518 2.406 0 40 HEAB COc1c(C[C@@H]2CC(CN3C(=O)c4ccccc4C3=O)=NO2)cc2c(c1OC)OCO2 12418032 BIDFMHDDKJKKRU-CQSZACIVSA-N 424.409 2.416 0 40 HEAB Cc1ccc(Nc2nc(N)nc(CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)n2)cc1 12521806 MOISMZPWEHTVAU-JOCHJYFZSA-N 415.457 2.399 0 40 HEAB COc1ccc(N[C@H](C)C(=O)Nc2ccc(Cl)cn2)cc1S(=O)(=O)N(C)C 12593078 UQMIIWLRHAOZAZ-LLVKDONJSA-N 412.899 2.433 0 40 HEAB Cc1sc2ncnc(N3CCC(C(=O)N(C)[C@H]4CCS(=O)(=O)C4)CC3)c2c1C 12784094 YEBXSICFARJQGK-HNNXBMFYSA-N 422.576 2.170 0 40 HEAB COc1ccc(NC(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)cc1OC(F)F 13005503 MEOXHRRASALHBB-AWEZNQCLSA-N 404.373 2.355 0 40 HEAB Cc1ccc(-c2noc(CCC(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)n2)cc1 14248277 PELOCNNQAQPVPS-JOCHJYFZSA-N 419.441 2.476 0 40 HEAB COC(=O)C[C@H](NC(=O)c1cccc(NC(N)=O)c1)c1ccc(OC)c(OC)c1 16104979 HQLNDPOVEKIGRI-HNNXBMFYSA-N 401.419 2.229 0 40 HEAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)OC)cc1C 16692333 LEHDSYDAROPGKK-UHFFFAOYSA-N 420.487 2.440 0 40 HEAB O=C(NCc1ccco1)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1cccs1 17169857 XXEZIVDQRYLLMQ-AWEZNQCLSA-N 424.525 2.350 0 40 HEAB COc1cc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc(OC)c1OC 18217498 CZVYQCHTOSSSSD-UHFFFAOYSA-N 400.475 2.475 0 40 HEAB COc1ccccc1C1=NO[C@@H](CC2(C(=O)N3CC[C@@H](CO)C3)CCOCC2)C1 19569289 TVBTVEVDALKJBL-IAGOWNOFSA-N 402.491 2.216 0 40 HEAB Cn1ccnc1[C@@H](NC(=O)Cn1cccc(C(=O)Nc2ccc(F)cc2)c1=O)C1CC1 19750658 VXBPNDUPONVBAZ-IBGZPJMESA-N 423.448 2.241 0 40 HEAB CNc1cc(CC2CCN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)CC2)nc(C)n1 19758505 OILVMTGCUVJPIA-UHFFFAOYSA-N 416.547 2.254 0 40 HEAB COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2 21282373 GKYGFLIDVMAGOQ-UHFFFAOYSA-N 406.460 2.034 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccsc2)N2CCN(C)CC2)cc1C 22766394 MBAQENQYUWQUBU-IBGZPJMESA-N 400.548 2.408 0 40 HEAB CCCn1c(N2CCN(C(=O)CCc3ccccc3)CC2)nc2c(C)nn(C)c2c1=O 28557041 GJHYFIGXPCAIMT-UHFFFAOYSA-N 422.533 2.130 0 40 HEAB O=C(O)[C@@H](c1c[nH]c2ccc(Cl)cc12)N1CCN(c2ncnc3[nH]cnc23)CC1 31809076 IGNDBVGYNQOARC-MRXNPFEDSA-N 411.853 2.436 0 40 HEAB Cn1c(=O)[nH]c(=O)c2c1nc1n(Cc3ccccc3)c(COc3ccccc3)cn21 33910543 JUMJGVBWVIQJKL-UHFFFAOYSA-N 401.426 2.303 0 40 HEAB CCOC(=O)N1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Cl)cc23)CC1 36065935 JAPDWJJDLBPWSC-UHFFFAOYSA-N 422.869 2.321 0 40 HEAB Cc1ccc(NC(=O)Cn2cnc3nc(N4CCSCC4)sc3c2=O)cc1 45970669 AHIRTTWBWONEIP-UHFFFAOYSA-N 401.517 2.353 0 40 HEAB Cc1cccc(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(Cl)cc2)c1 55408395 UQKBDYMHHSGHOS-ROUUACIJSA-N 413.948 2.378 0 40 HEAB COCCn1c(=O)c2sccc2n(CC(=O)N[C@@H](C)CCc2ccccc2)c1=O 57485959 KKQGEYOWDMPXLF-HNNXBMFYSA-N 415.515 2.009 0 40 HEAB Cc1cccc2c(=O)n(CC(=O)N3CCC(CN4C[C@H](C)O[C@H](C)C4)CC3)cnc12 58227333 KYNSSMPCAJMAEK-HDICACEKSA-N 412.534 2.053 0 40 HEAB O=C(c1ccc(=O)[nH]c1)N1CC[C@]2(CCCN(Cc3cccc(F)c3F)C2=O)C1 72131810 ICXJBVWWRFXTEN-OAQYLSRUSA-N 401.413 2.308 0 40 HEAB CCn1cc(CN2C[C@@H](C(=O)NC(C)(C)C)[C@@]3(Cc4ccccc4C(=O)N3)C2)c(C)n1 72334519 MBERSRMXCQZLOO-GBXCKJPGSA-N 423.561 2.283 0 40 HEAB COc1cc(CN2CCc3c(O)nc(N4C[C@@H](C)O[C@H](C)C4)nc3C2)cc(OC)c1 72347265 ZEVRSMQUTLAZQO-HUUCEWRRSA-N 414.506 2.371 0 40 HEAB O=C(Nc1ccccn1)c1ncn2c1CN(CC1CC1)S(=O)(=O)c1ccccc1-2 96147436 TYEPKMRVYOAESV-UHFFFAOYSA-N 409.471 2.434 0 40 HEAB COc1ccc2[nH]cc(CCNC(=O)C[C@@H]3NC(=O)N(Cc4ccccc4)C3=O)c2c1 96221203 BYNWPUZTNZADQJ-FQEVSTJZSA-N 420.469 2.346 0 40 HEAB biogenic COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@H]1C[C@H]3C(=O)NCCn1nccc1C)NC2=O 100182070 XOGIDKJYJQWPAE-QCWPFBFRSA-N 424.501 2.271 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@@H]21)Nc1cccc(F)c1 101169258 VPPKTOPJFKURNR-HZPDHXFCSA-N 403.320 2.036 0 40 HEAB COc1cccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 102081057 FHKZGJRODFJZBQ-GYWCDFCBSA-N 413.470 2.477 0 40 HEAB CC[C@]1(C)NC(=O)N(NC(=O)CN2CCCCC[C@H]2c2ccc(OC)cc2)C1=O 103372630 XLPSUYCEWKLVBZ-UWJYYQICSA-N 402.495 2.364 0 40 HEAB COc1ccccc1CN(C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 216258473 AZOCCHALZQEJRZ-UHFFFAOYSA-N 422.503 2.137 0 40 HEAB CCOC(=O)c1cnc(NC(=S)N[C@H](CC(=O)O)c2cccc(OC)c2)nc1C 225225819 XYZDDDTUNMUYJW-OAHLLOKOSA-N 418.475 2.473 0 40 HEAB NC(=O)C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)CCCn2cccn2)C1 257256531 KLWMDEVDOUFXTG-OAQYLSRUSA-N 402.470 2.366 0 40 HEAB Cc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1S(=O)(=O)Nc1ccccc1 409407500 GHNIOKZMTFCAMQ-UHFFFAOYSA-N 401.488 2.133 0 40 HEAB CC[C@H](CS(=O)(=O)c1ccccc1)NC(=O)CCc1nc(-c2ccncc2)no1 505151549 RCNARNQZVQSWRC-MRXNPFEDSA-N 414.487 2.433 0 40 HEAB C[C@]1(c2cccc(-c3noc(-c4cccc(-c5nc[nH]n5)c4)n3)c2)NC(=O)NC1=O 562216586 AUZHEYBBAFQCIV-HXUWFJFHSA-N 401.386 2.243 0 40 HEAB COc1cc(OC)cc(C(=O)NC[C@H]2CCn3ncc(C(=O)NC(C)C)c3C2)c1 565671252 OYSMKIKWCFNNRG-AWEZNQCLSA-N 400.479 2.031 0 40 HEAB Cc1nn(CC(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)c(=O)s1 576459792 XXRVUYIINXETGX-UHFFFAOYSA-N 424.548 2.205 0 40 HEAB O=C(NC1CCCCC1)[C@H]1C[C@]2(CO1)CN(Cc1ncc(C(F)(F)F)[nH]1)CCO2 2056225881 DTXPTBGKECCLFW-RDTXWAMCSA-N 416.444 2.237 0 40 HEAB COc1ccc(CNC(=O)CSc2nnnn2-c2cc(OC)ccc2OC)cc1 932172 KPELUQDOXJMVFS-UHFFFAOYSA-N 415.475 2.097 0 40 HEAB Nn1c(Cc2ccccc2F)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 3376521 QRZFIPKVPMKRKV-UHFFFAOYSA-N 415.450 2.224 0 40 HEAB COc1ccc(OC)c(NC(=O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)c1 4165696 NADIZXMWXBLLAF-UHFFFAOYSA-N 405.414 2.238 0 40 HEAB CCn1c(C)cc2c(c1=O)[C@@H](c1cc(OC)ccc1OC)C(C(=O)OC)=C(N)O2 4775519 NYZIDKSDWTZIFE-MRXNPFEDSA-N 400.431 2.061 0 40 HEAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1ccccc1 4853506 DRSIIIUHKDBOHD-UHFFFAOYSA-N 400.412 2.177 0 40 HEAB Cc1cn2c3c(=O)n(CCN4CCCCC4)c(=O)n(C)c3nc2n1-c1ccc(F)cc1 5695816 MLFLCAGKAZJFMW-UHFFFAOYSA-N 424.480 2.072 0 40 HEAB Cc1c(C)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2oc1=O 6757856 SNRNNQUAYNNSGV-UHFFFAOYSA-N 402.428 2.075 0 40 HEAB Cc1ccc(C(=O)Nc2ccnn2[C@@H](C)C2CC2)cc1S(=O)(=O)N1CCOCC1 6949287 WRMAOVIMRQGESZ-HNNXBMFYSA-N 418.519 2.436 0 40 HEAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)NCC(C)C)cc1Cl 6957862 KKPKJACMYLWBBO-UHFFFAOYSA-N 406.932 2.196 0 40 HEAB Cc1noc(C)c1CCC(=O)O[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 7147236 HPTSCLLPRASSGF-AWEZNQCLSA-N 423.491 2.045 0 40 HEAB CCN(C(=O)COC(=O)c1cc(Cl)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 7887034 NIMNBELIIFSLRP-GFCCVEGCSA-N 410.879 2.081 0 40 HEAB C[C@H](C(=O)NC1CCCC1)N1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O 8323995 LORZMKCOHAYKDL-LRTDBIEQSA-N 401.463 2.062 0 40 HEAB Cc1cccc(C)c1OCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 8990923 JJTQCPCMAHWBAJ-FQEVSTJZSA-N 410.470 2.193 0 40 HEAB COC(=O)Cc1c(C(=O)OC)nnc2c(-c3ccc(Br)cc3)c(C)nn12 9225443 LRXYUWFYBFNENN-UHFFFAOYSA-N 419.235 2.364 0 40 HEAB Cc1ccc(C2=NN(C(=O)CN(C)[C@@H]3CCS(=O)(=O)C3)[C@@H](c3ccco3)C2)cc1 9465889 OIBWJJONRQIOTC-IEBWSBKVSA-N 415.515 2.385 0 40 HEAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CCOc2cccc(Cl)c2)C1=O 9531174 JUIXIOAGDJHRQK-LJQANCHMSA-N 412.837 2.162 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(=O)n(Cc2cc(=O)oc3cc(C)ccc23)c1 9538832 HMZNIVWSTCUJLL-UHFFFAOYSA-N 402.472 2.342 0 40 HEAB CN(CC(=O)NC1CC(C)(C)NC(C)(C)C1)S(=O)(=O)c1ccc(Cl)cc1 10814703 MPPXLLNEDXTNIX-UHFFFAOYSA-N 401.960 2.386 0 40 HEAB Cc1ccccc1Cn1cnc2c(cnn2CCNC(=O)Cc2ccccc2)c1=O 12072162 GMUPINCXAVCQDD-UHFFFAOYSA-N 401.470 2.309 0 40 HEAB COc1ccc(S(=O)(=O)N(C)Cc2ccccc2N2CCOCC2)cc1OC 12609788 VOSLCCWCTWLULK-UHFFFAOYSA-N 406.504 2.361 0 40 HEAB C[C@H](OC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)NC12CC3CC(CC(C3)C1)C2 12938844 QSBMJPOMVKITNT-IOAHRDFVSA-N 423.513 2.493 0 40 HEAB C[C@H]1CN(C(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)C[C@@H](C)O1 14357363 CVNFNQKABDCFHW-GASCZTMLSA-N 422.437 2.280 0 40 HEAB O=C(CN1CCC(C(=O)NCc2ccccc2)CC1)NC(=O)NCc1ccccc1 15524498 QIIMQZUFAQDSCH-UHFFFAOYSA-N 408.502 2.041 0 40 HEAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1nc(-c2ccc(Cl)cc2)no1 15974690 CHQOFRUSHZHYDV-GASCZTMLSA-N 414.849 2.348 0 40 HEAB C[C@@H]1CCCCN1CCC(=O)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1 19496361 YWQPAYPGFIZQNC-GOSISDBHSA-N 412.534 2.015 0 40 HEAB COc1cc(CC(=O)N2CCC[C@@H]2c2nc(C)c(C)c(=O)[nH]2)cc(OC)c1OC 19555446 NZXLLXPRDLQUGP-OAHLLOKOSA-N 401.463 2.319 0 40 HEAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CN(CC(=O)N3CCCC3)CCO2)n1 19694912 SYZBBZGBFFSCRF-IBGZPJMESA-N 413.497 2.344 0 40 HEAB COCC(=O)N1CCC[C@@H](c2nc(C)c3c(n2)N(Cc2ccccc2OC)C(=O)C3)C1 19744452 KWIYTIUDOVDUMM-QGZVFWFLSA-N 424.501 2.235 0 40 HEAB Cc1cc(NC(=O)CN2CCC[C@H](N(C)S(=O)(=O)Cc3ccccc3)CC2)no1 19749782 ICUFTMSCOKSVFR-SFHVURJKSA-N 420.535 2.238 0 40 HEAB CC(C)c1nccn1CC(=O)N1CCO[C@@H](c2cc(C(N)=O)c3ccccc3n2)C1 19762125 GSDAMRKXOHBIOV-LJQANCHMSA-N 407.474 2.254 0 40 HEAB O=P([C@H](c1ccc(F)cc1)N1CCOCC1)(N1CCOCC1)N1CCOCC1 19875080 BRPSNENMJUXAIX-LJQANCHMSA-N 413.430 2.014 0 40 HEAB COC(=O)[C@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccccc1OC 20761234 BCRJAWIOWBIOSP-YJBOKZPZSA-N 418.519 2.370 0 40 HEAB biogenic COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 20957145 VKQOSWRGCMUAKU-UHFFFAOYSA-N 406.460 2.025 0 40 HEAB Cc1c(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cnn1C 21614610 RNNFLPLWVIAVRE-UHFFFAOYSA-N 408.340 2.124 0 40 HEAB C[C@@H](C(=O)NCCc1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22802406 KTKXXXZALZOFBT-INIZCTEOSA-N 401.532 2.342 0 40 HEAB C[C@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN(CC(=O)NCc2ccccc2)CC1 22809970 VQGDTMMHKQSTNE-MRXNPFEDSA-N 416.472 2.226 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1 25121844 AKDQRXBUIMBICF-UHFFFAOYSA-N 421.450 2.344 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)c1 27917107 STSXUOMQSXQGRJ-UHFFFAOYSA-N 401.488 2.473 0 40 HEAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c1 30865783 VYWXZCBUCWYFPE-UHFFFAOYSA-N 423.466 2.254 0 40 HEAB CCOc1cc(CN(C)S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)ccc1OC(F)F 36389996 HOMLRAFHVJRMMI-CHWSQXEVSA-N 408.467 2.473 0 40 HEAB CCN(C(=O)Cn1cc(S(=O)(=O)N2CCCCC2)ccc1=O)c1ccccc1 49410428 OBJJSDFRAQCZQE-UHFFFAOYSA-N 403.504 2.076 0 40 HEAB CCN1CCN(C(=O)c2nnc3sc(-c4ccccc4Br)nn23)CC1 57354687 PPHBCAAJGGVJRC-UHFFFAOYSA-N 421.324 2.393 0 40 HEAB COc1ccc(N2C(=O)CN(Cc3ccccc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl 63389465 NMNLXHXISSGKEQ-QZTJIDSGSA-N 420.918 2.363 0 40 HEAB CCOc1ccc(C(=O)NS(=O)(=O)c2cncc(Br)c2)cc1OC 69527889 LXDIRANUEAMBCQ-UHFFFAOYSA-N 415.265 2.370 0 40 HEAB NC(=O)C1CCN(c2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)CC1 72328408 BVQDJQZJRVJMJW-UHFFFAOYSA-N 402.495 2.265 0 40 HEAB NS(=O)(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(Cc4ccco4)C3=O)o2)cc1 77117197 RMHOZRAXXHEQGO-MHWRWJLKSA-N 413.411 2.280 0 40 HEAB C[C@H](NC(=O)OCC1=C=CCC=C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 79670405 KCTKMVLHHMJUMM-LIRRHRJNSA-N 409.442 2.436 0 40 HEAB CCN1CCC[C@@H]1CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1 101498977 WDKZIRCIAYUKBA-CEXWTWQISA-N 407.580 2.372 0 40 HEAB O=C(c1ccccc1)N1C[C@H](CNCc2c[nH]nc2-c2cccnc2)N2CC[C@H]1C2 108455612 BNADJYWFYWLBMP-SFTDATJTSA-N 402.502 2.160 0 40 HEAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222933953 NYIPEPBBIDVKLH-IBGZPJMESA-N 417.531 2.006 0 40 HEAB CCOC(=O)c1cccc(NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)c1 223267248 MIFRTTCXPLIBOD-UHFFFAOYSA-N 408.451 2.403 0 40 HEAB COc1ccccc1CCCNS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 223830532 KXCUHTXFWPXWIW-UHFFFAOYSA-N 412.537 2.442 0 40 HEAB CCC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(OC)c(OC)c3)ccc21 225161528 UXEFYEPVDFSOLE-UHFFFAOYSA-N 404.488 2.481 0 40 HEAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@H]2c2cccc(CNC(C)=O)c2)cc1 257277343 NXPOHZWMTLTCOG-GOTSBHOMSA-N 409.530 2.335 0 40 HEAB O=c1c2c(nc3n1CC1(CCN(Cc4ccco4)CC1)C3)CCN(c1ncccn1)C2 306137010 QIVYCPDWZLLREY-UHFFFAOYSA-N 418.501 2.028 0 40 HEAB O=C(NCC1CC1)c1nnc2n1CC1(CC2)CCN(Cc2ccc3c(c2)OCO3)CC1 306138291 RUEQPDLEJQZRTA-UHFFFAOYSA-N 423.517 2.375 0 40 HEAB CCOc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1S(=O)(=O)NC(C)C 408701172 STXSMGVWYVGESH-UHFFFAOYSA-N 405.476 2.123 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H]3CCS(=O)(=O)C3)c2)c(C)c1 575425210 RDNHQOCHJZHDFC-KRWDZBQOSA-N 422.528 2.021 0 40 HEAB O=C(Cc1ccc(Cl)cc1)N1CC[C@](O)(CNCc2ccc(F)cc2)[C@@H](O)C1 585284968 MKZXUAUYKPWRAN-FPOVZHCZSA-N 406.885 2.136 0 40 HEAB Cc1nc(N2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c2ccncc2n1 1775977124 GDJOUGIKAXAFSL-UHFFFAOYSA-N 415.383 2.116 0 40 HEAB C[C@@H]1C[C@H]2CN(c3ncnc4c3cnn4C)C[C@H]2N1c1nccc(C(F)(F)F)n1 1888880028 LRVSUSBQWJBINW-NTZNESFSSA-N 404.400 2.276 0 40 HEAB CC(C)c1nccc(N2CCN(c3ncnc4c3ncn4C[C@@H]3CCCO3)CC2)n1 1888909709 NWGFZDVSPZGPHX-INIZCTEOSA-N 408.510 2.245 0 40 HEAB COc1ccc(-c2c3c(nc4c2c(=O)n(C)c(=O)n4C)-c2ccccc2[C@@H]3O)cc1 780609 RXMAIEJZPLBABY-FQEVSTJZSA-N 401.422 2.370 0 40 HEAB CCNC(=S)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C[C@H]1CCCO1 895611 KFMWXWAEXZTEMI-OAHLLOKOSA-N 405.520 2.421 0 40 HEAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1 941666 DCTRYVCRVISHLW-CYBMUJFWSA-N 424.409 2.030 0 40 HEAB O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC[C@@]2(O)CCCC[C@H]2C1 2444006 OTQBTSQJTSZRGF-UWJYYQICSA-N 424.538 2.380 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1C 4778303 FGNPKOBLZRYEOM-CYBMUJFWSA-N 405.476 2.268 0 40 HEAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(S[C@H](C)C(N)=O)nnc12 4893692 XBLNICZKULKJHT-GFCCVEGCSA-N 409.471 2.067 0 40 HEAB Cc1ccc(C)c(Cn2c(CN3CCCC[C@@H]3C)nc3c2c(=O)n(C)c(=O)n3C)c1 4930176 DMUBVARTAGXHLY-KRWDZBQOSA-N 409.534 2.473 0 40 HEAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)N1CCCc3ccccc31)C2=O 5067335 KLMDBRGRKYSIFI-NYHFZMIOSA-N 413.474 2.010 0 40 HEAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)Nc2cccnc2Cl)C1=O 5222823 RAJDDQGKECZAPH-LJQANCHMSA-N 402.838 2.235 0 40 HEAB COc1ccc(CCNCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1 5603853 FLVQCWXNMLAIEI-UHFFFAOYSA-N 405.520 2.025 0 40 HEAB CC(C)CN(C(=O)COC(=O)c1cn(C)c2ccccc12)[C@@H]1CCS(=O)(=O)C1 5703640 BDTHXQZGOURDBL-OAHLLOKOSA-N 406.504 2.007 0 40 HEAB Cc1ccc(Nc2nnc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)s2)cc1 6044401 MUWMSPBHRVFOGJ-ZDUSSCGKSA-N 412.562 2.328 0 40 HEAB Cc1cccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)c1 6818027 KPQSNEGEESZWFT-UHFFFAOYSA-N 410.521 2.429 0 40 HEAB CCc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)cc1 8038297 VSGBKJWSSRNALK-QGZVFWFLSA-N 423.469 2.233 0 40 HEAB COc1cc(Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)cc(OC)c1 9001190 FQYWFCCUGOXYMZ-UHFFFAOYSA-N 404.426 2.067 0 40 HEAB O=C(CCC1CCCC1)NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1 9569860 PRTDYMRIYAAWTP-UHFFFAOYSA-N 411.543 2.364 0 40 HEAB COc1ccc(C)c(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c1 11858216 BIHKNIIPJHDBPI-CYBMUJFWSA-N 424.500 2.117 0 40 HEAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1ccc(OC(F)F)cc1 12765270 MBTXTZFLKDBMSD-UHFFFAOYSA-N 408.405 2.088 0 40 HEAB Cc1cc(C(=O)NCc2ccc(NC(=O)C3CC3)cc2)cc(S(N)(=O)=O)c1C 12903764 VNNLEHCRVUCTFT-UHFFFAOYSA-N 401.488 2.229 0 40 HEAB C[C@H]1CCN(C(=O)Cn2c(=O)c(F)cn([C@@H]3CCCO3)c2=O)c2ccccc2S1 12909750 SZRHOMAGQWYFMA-UGSOOPFHSA-N 419.478 2.376 0 40 HEAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1 13005362 PNWIQWWOJPMIOF-GFCCVEGCSA-N 406.464 2.052 0 40 HEAB CC[C@@H](C)N(C(=O)COc1ccc2c(C)cc(=O)oc2c1)[C@H]1CCS(=O)(=O)C1 13039645 PPQKEAKUVIIRTO-CABCVRRESA-N 407.488 2.294 0 40 HEAB O=S(=O)(c1ccc(Cl)s1)N1CCN(c2ccc3nnc(C4CC4)n3n2)CC1 13848589 HAEOFBUJTUTIAS-UHFFFAOYSA-N 424.939 2.228 0 40 HEAB CCc1cc(=O)[nH]c([C@@H]2CCCN2C(=O)Cc2cc(OC)c(OC)c(OC)c2)n1 19522538 JUXWTBFIBYJLOE-HNNXBMFYSA-N 401.463 2.264 0 40 HEAB Cc1cc(C(=O)NCCNc2cc(C)nc3ccccc23)nc(N2CCOCC2)n1 19660348 DFCQEJYZMOFVBA-UHFFFAOYSA-N 406.490 2.320 0 40 HEAB COc1ccc(CC(=O)N2CCC[C@H](c3nc(C)c4c(n3)N(C)C(=O)C4)C2)cc1OC 19744389 PNQVTTKAALVRNF-INIZCTEOSA-N 424.501 2.270 0 40 HEAB COc1ccccc1CN(C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 20039971 GNUZYXRXUCLYOJ-UHFFFAOYSA-N 409.483 2.106 0 40 HEAB CC(C)(C)C(=O)Nc1ccc(C(=O)NCCNS(=O)(=O)c2cccs2)cc1 21682796 LRMBBSSZDSQXOU-UHFFFAOYSA-N 409.533 2.441 0 40 HEAB COc1cccc([C@H](c2sc3ncnn3c2O)N2CCC3(CC2)OCCO3)c1 22609845 KYDIKEKJHNVPGP-OAHLLOKOSA-N 402.476 2.433 0 40 HEAB CCOC(=O)CN1CCN(CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)CC1 22925381 FTECRFBYZMGLIV-UHFFFAOYSA-N 424.473 2.208 0 40 HEAB CCc1ccc(C(=O)N2CCN(C(=O)c3cccc(S(C)(=O)=O)c3)CC2)cc1 25466150 PZLIUVAYNGQHFU-UHFFFAOYSA-N 400.500 2.251 0 40 HEAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CN(C)c2ncccn2)cc1 31660297 BDWFVOOFRSTBOS-UHFFFAOYSA-N 400.435 2.052 0 40 HEAB O=c1n(CN2CCN(Cc3csc(-c4ccccc4)n3)CC2)nc2ccccn12 32771179 WFIVDHPJMAIQFB-UHFFFAOYSA-N 406.515 2.395 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ncccc3C)CC2)cc1 40149819 AQEWDDVWKFETQU-UHFFFAOYSA-N 416.503 2.388 0 40 HEAB Cc1cc2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)[nH]c(=O)c2[nH]1 57521056 DXXUKPAHYAJQRU-UHFFFAOYSA-N 401.467 2.140 0 40 HEAB Cc1nccn1CCCNC(=O)CN1CC[C@@]2(CCC1=O)CC(=O)c1ccccc1O2 72327558 RHJFIKJBEKZNFR-QHCPKHFHSA-N 424.501 2.115 0 40 HEAB O=C(CCn1ccc2c(Cl)cccc21)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 72405446 FPYVZUDHUXZLEW-OAHLLOKOSA-N 409.939 2.016 0 40 HEAB CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NC[C@H]1CCC[C@H](O)C1 78875012 CQUVZKQDOMEXEB-BQFCYCMXSA-N 414.593 2.062 0 40 HEAB C[C@H](NC(=O)CCn1cnc2ccc(Br)cc2c1=O)[C@H]1CCCOC1 96002119 RANKICRZTKMWCR-STQMWFEESA-N 408.296 2.480 0 40 HEAB CN1CC(=O)N(c2cccnc2)C[C@]12CCN(C(=O)c1ccc3ncccc3c1)C2 96050334 DUVCQRRYJHKFLE-HSZRJFAPSA-N 401.470 2.193 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)ccc1OC 216303678 HAOWCNVETKNYGK-UHFFFAOYSA-N 417.487 2.373 0 40 HEAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)c1 225613308 RNXPUWHZRSIGDF-AWEZNQCLSA-N 421.519 2.437 0 40 HEAB CC(C)(C)OC(=O)N1CCC[C@H](C(=O)NCCn2cnc3ccsc3c2=O)C1 238848719 IYHKQOQZCRJPHU-ZDUSSCGKSA-N 406.508 2.221 0 40 HEAB O=C(NCCc1ccncc1)C1=NO[C@H]2CCC3(CCN(C(=O)CC4CC4)CC3)[C@@H]12 247858028 LFIPSCLYAGWQSJ-AZUAARDMSA-N 410.518 2.314 0 40 HEAB COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@H]1C[C@@H]3C(=O)N1CCC[C@H](CO)C1)NC2=O 247941610 IRPMZNGKUFHNRT-BBPSPNIXSA-N 414.502 2.181 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)N2CCSCC2)cc1 253398462 HFSROLZBVJEXSU-KRWDZBQOSA-N 409.533 2.306 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)[C@H]2CCCN(C)C2)CC1 257265899 MAUDRBBAAXNZQU-IEEQIXEPSA-N 415.578 2.164 0 40 HEAB Cc1cccc(C(=O)N2CC3(C2)[C@@H](COCc2ccccn2)CCS3(=O)=O)c1 306129711 IKTASIYNWWSCQV-GOSISDBHSA-N 400.500 2.236 0 40 HEAB Cc1ccn2c(=O)c(C(=O)N3CCO[C@@]4(CCCC[C@@H]4N4CCCC4)C3)cnc2c1 306140165 UMCQRENNTHRRAC-CVDCTZTESA-N 410.518 2.253 0 40 HEAB CCS(=O)(=O)Nc1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1 408703574 TXHGCFZJUPNZHO-UHFFFAOYSA-N 411.505 2.096 0 40 HEAB COc1ccc(CCNC(=O)C(=O)Nc2ccccc2C(=O)NC(C)C)cc1OC 408707701 CIPFZHIDKHFAMD-UHFFFAOYSA-N 413.474 2.139 0 40 HEAB COC(=O)c1cccc(CN2C[C@@H]3C[C@@H](O)CN3C3(C2)CN(C2CCCCC2)C3)c1 514290419 YSCFOHQGJNZUKQ-FCHUYYIVSA-N 413.562 2.111 0 40 HEAB biogenic,in-vitro O[C@H]1CO[C@H](Cn2cc(-c3cccc(F)c3)nn2)[C@@H]1NCc1ccc(F)c(F)c1 1549160285 CNZPBOYZNPVVKQ-XUVXKRRUSA-N 404.392 2.281 0 40 HEAB CC(C)(C)OC(=O)NCC[C@@H]1CCN(C(=O)CNC(=O)NCc2ccc(F)cc2)C1 1598528373 NWHMFJYVHNFEOI-MRXNPFEDSA-N 422.501 2.388 0 40 HEAB Cn1c(=O)c2c3c(sc2n2c(SCC(N)=O)nnc12)C[C@@H](C(C)(C)C)CC3 985807 YTSHXJRXICEGKH-VIFPVBQESA-N 405.549 2.371 0 40 HEAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc[n+]([O-])cc2)sc2c1CC[C@@H](C)C2 3319551 CIWMBQHZNBQTHC-GFCCVEGCSA-N 418.471 2.479 0 40 HEAB CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H]2[C@H](C)C[C@H]3OC(=O)[C@@H](C)[C@@H]3C[C@@]2(C)[C@H]1OC(C)=O 5438523 XUCKYCQJMPCOTH-JDPSVTHASA-N 410.463 2.025 0 40 HEAB Cc1ccc(N2CCN(S(=O)(=O)c3c(C)nc4sccn4c3=O)CC2)c(C)c1 6859804 RHUPTQHVHVLLMG-UHFFFAOYSA-N 418.544 2.192 0 40 HEAB Cc1nn(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)N1CC(=O)Nc2ccccc21 7300238 BUPCPEQQFIDPBJ-CQSZACIVSA-N 405.414 2.106 0 40 HEAB Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc(C)c3C)CC2=O)c1 8038646 MNOSNRCIZUVVNY-SFHVURJKSA-N 423.469 2.287 0 40 HEAB CC(=O)NCCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 8156383 OUOOVOYVIHIJGM-UHFFFAOYSA-N 410.536 2.064 0 40 HEAB COc1ccc(NC(=O)COC(=O)CCC(=O)NCc2ccccc2)c(OC)c1 8433579 LPZHKSIXYHZBQK-UHFFFAOYSA-N 400.431 2.282 0 40 HEAB COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N1CCC(C(N)=O)CC1 9645818 WKEKJVNDKNYTBD-UHFFFAOYSA-N 408.501 2.088 0 40 HEAB CCOC(=O)c1c(C(F)(F)F)nc2n1CCN(C(=O)c1n[nH]c3c1CCCC3)C2 12221240 VYTJDTUJTAYADN-UHFFFAOYSA-N 411.384 2.337 0 40 HEAB NS(=O)(=O)c1ccc(CC(=O)N[C@@H](Cc2ccsc2)c2ccccn2)cc1 12229286 JAYZKPGSKWAEBT-SFHVURJKSA-N 401.513 2.433 0 40 HEAB CCn1c(=O)n(CC(=O)Nc2ccccc2)c2c(C(N)=O)nc(-c3ccsc3)nc21 12276842 YLHBALCJHGGDME-UHFFFAOYSA-N 422.470 2.079 0 40 HEAB COc1cc(C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)ccc1OCC(N)=O 12822665 RASRFZPETAIXGD-MRXNPFEDSA-N 411.458 2.050 0 40 HEAB CC(C)CCNC(=O)NC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 12868419 YSCJGXQCUZLEEU-UHFFFAOYSA-N 417.506 2.224 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 15270663 CWJIQIWROGJUFQ-UHFFFAOYSA-N 421.906 2.478 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 15571018 VDCWHRWMFWHEBT-INIZCTEOSA-N 422.894 2.451 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)NCc1ccccc1Cl 16187962 YFCMGEFJFJZRQT-UHFFFAOYSA-N 400.859 2.425 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nnnn2Cc2ccccc2)CC1 16447517 JSVZSGSXCMWQBX-CQSZACIVSA-N 403.508 2.004 0 40 HEAB COc1cccc(N2C[C@@H](NC(=O)c3cnc(N4CCC(C)CC4)nc3)CC2=O)c1 19497084 APLUDCCIFXHMNB-KRWDZBQOSA-N 409.490 2.257 0 40 HEAB COc1cccc([C@]2(O)CCC[C@@H]3CN(S(=O)(=O)c4cn(C)nc4C)C[C@@H]32)c1 19583968 CXELDNDEGSOLAN-MOXGXCLJSA-N 405.520 2.046 0 40 HEAB COc1cc(C(=O)NC(=S)Nc2ccc(O)c(C(=O)O)c2)cc(OC)c1OC 20153484 VOTZKXHYVDASBF-UHFFFAOYSA-N 406.416 2.243 0 40 HEAB Cc1nc2sc3c(c2c2nc(C(=O)NCCN4CCOCC4)nn12)[C@@H](C)CCC3 20533315 VEVRDKHYPZAZPS-LBPRGKRZSA-N 414.535 2.149 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)c(CC(N)=O)s1)CC2 22486613 UYHDFMQDBYOYOH-UHFFFAOYSA-N 421.544 2.174 0 40 HEAB C[C@@H]1Cc2cc(C(=O)OCC(=O)N(C)Cc3ccsc3)ccc2N1S(C)(=O)=O 24760772 IBGACQDFLUSDHL-CYBMUJFWSA-N 422.528 2.274 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(OC)c(C(=O)Nc2ccc(F)c(C(N)=O)c2)c1 25145669 SWBBMXOKRGGZDW-UHFFFAOYSA-N 423.466 2.216 0 40 HEAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2ccccc2OC)cc1C 28209957 ZFHJULZUBJICNX-MRXNPFEDSA-N 418.471 2.331 0 40 HEAB Cc1oc2nc[nH]c(=O)c2c1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 31493401 WJTNTCYDQWKFCH-UHFFFAOYSA-N 424.413 2.044 0 40 HEAB O=C(CCNC(=O)c1ccco1)NC[C@H](c1ccccc1Cl)N1CCOCC1 32374420 SIRMPJXDCAEDOY-QGZVFWFLSA-N 405.882 2.243 0 40 HEAB CCN1CCN(c2ccc(NC(=O)[C@@H](Cc3ccccc3)NC(N)=O)cc2C)CC1 32843060 TWJKJIJUAFGVCS-HXUWFJFHSA-N 409.534 2.355 0 40 HEAB C[C@H](C(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 35264460 SSXDIABSMNYMNY-OAHLLOKOSA-N 413.971 2.484 0 40 HEAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N(C)Cc1nc2ccccc2c(=O)[nH]1 35334195 VCZMOMQLONMNHU-INIZCTEOSA-N 421.501 2.115 0 40 HEAB Cc1cccc(NC(=O)[C@@H](C)N2CCN(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)c1 37467073 ICPYVBXSZXYDCE-HSALFYBXSA-N 400.567 2.444 0 40 HEAB Cc1ccc(OC[C@H](C)NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 44853023 RYPSZWVYQQBODF-JXFKEZNVSA-N 418.515 2.496 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@H]1NCc1ccccc1C 55387519 PXRQUWOZKKKKCA-XLIONFOSSA-N 423.556 2.041 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccs3)C2=O)cc1 58269105 OQXOFDLROYNQIN-MDWZMJQESA-N 423.497 2.071 0 40 HEAB CCS(=O)(=O)c1ccc(O)c(NC(=O)C2=NN(c3ccccc3)[C@H](C(C)=O)C2)c1 60349332 IOXKZHNAAZELLX-SFHVURJKSA-N 415.471 2.348 0 40 HEAB CN1CCN(c2ccccc2NC(=O)N2CCCC[C@H](N3CCN(C)CC3)C2)CC1 89382793 QTRVALKNWRMIJX-FQEVSTJZSA-N 414.598 2.072 0 40 HEAB Cn1cc([C@]2(C)NC(=O)N(CC(=O)N(Cc3ccco3)c3ccccc3)C2=O)cn1 89914312 DGEXIEWMXITABI-NRFANRHFSA-N 407.430 2.014 0 40 HEAB CN(CC(=O)Nc1ccc(-n2cnc3ccccc32)nc1)S(=O)(=O)c1cccnc1 106215065 LJGRMUGZHRFVSN-UHFFFAOYSA-N 422.470 2.075 0 40 HEAB CCS(=O)(=O)N1CCC[C@@H](C(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)C1 222617536 GZZCCDWAVVNANJ-MRXNPFEDSA-N 406.508 2.065 0 40 HEAB O=C(Nc1nnc(S(=O)(=O)NCCOc2ccc(F)cc2)s1)c1ccccc1 225192607 XGEDKCXXFXIBGW-UHFFFAOYSA-N 422.463 2.287 0 40 HEAB O=C(N[C@H]1CCS(=O)(=O)C1)C1(Cc2ccc(-c3cccnc3)cc2)CCOCC1 257218686 DECWFSBPHPZTSR-FQEVSTJZSA-N 414.527 2.391 0 40 HEAB COCCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cc(C)ccc1OC 408597581 ZLYJQNAOJXJQIZ-UHFFFAOYSA-N 424.494 2.491 0 40 HEAB O=C1N[C@@H](CC(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)C(=O)Nc2ccccc21 524733441 SFQHDMVNRKDTEO-ROUUACIJSA-N 403.442 2.367 0 40 HEAB NC(=O)C[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)CC[C@@H]1Oc1ccc(F)cc1 585269177 VAMVOUIJUSHHLD-UGSOOPFHSA-N 410.442 2.298 0 40 HEAB Cc1ccc(C(=O)N2CCC[C@]3(CC(C(=O)N(C)Cc4ccccn4)=NO3)C2)cn1 2055835064 UXVZWIHXKQQMSE-QFIPXVFZSA-N 407.474 2.195 0 40 HEAB C[C@@H]1c2cccn2CCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 3348350 LRFAZVXRDOJKDM-OAHLLOKOSA-N 409.533 2.038 0 40 HEAB CC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)CNC(=O)c2cccc(F)c2)cc1 3448768 XMEZPOGCGNYXQR-UHFFFAOYSA-N 414.433 2.353 0 40 HEAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccccc1F 4944008 SSZDIJQOJZPFPG-UHFFFAOYSA-N 408.451 2.173 0 40 HEAB COc1ccc(CCNC(=O)COC(=O)Cc2cc(OC)c(OC)c(OC)c2)cc1 4984972 RLSFSACBANZNPC-UHFFFAOYSA-N 417.458 2.166 0 40 HEAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCO)cc(OC)c1OC 5562744 YXLWFCCJXTTWPE-GOSISDBHSA-N 411.410 2.356 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2NS(C)(=O)=O)cc1 5573205 WWXIXCCJJQOMBG-GFCCVEGCSA-N 419.459 2.201 0 40 HEAB O=C(CN1CCCCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 7339549 YHQIOIGGZCDJSE-UHFFFAOYSA-N 405.973 2.110 0 40 HEAB CCn1c(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)nnc1C1CC1 7618614 SVTVFSTYZOZDDZ-MRXNPFEDSA-N 420.560 2.488 0 40 HEAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)NC2(CCCCCC2)C1=O 8165084 LJLUSEVNUXNDMZ-INIZCTEOSA-N 414.506 2.495 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@H](c2ccccc2F)n2nnnc2N1 10231884 GTJMZNQXICWNIM-KRWDZBQOSA-N 409.377 2.146 0 40 HEAB COc1ccccc1C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1 10659310 ZOOZHPNWYDWMKB-UHFFFAOYSA-N 406.460 2.049 0 40 HEAB O=C(c1n[nH]c(=O)c2ccccc12)N1CCC(n2nnc(-c3ccc(F)cc3)n2)CC1 12143222 YQEORKQOVZCUTB-UHFFFAOYSA-N 419.420 2.193 0 40 HEAB COc1ccc2c(cc(C(=O)N3CCC(O)(Cn4ccnc4C)CC3)n2C)c1OC 12143494 XKWGCHXAKHUDSE-UHFFFAOYSA-N 412.490 2.368 0 40 HEAB CCOc1cc(C)ccc1OCC(=O)N1CCc2nc(-c3cnccn3)nc(O)c2C1 12258456 NEHUZVZBGWHKEF-UHFFFAOYSA-N 421.457 2.310 0 40 HEAB COc1ccc(N[C@H](C(=O)NC2CC2)c2ccccc2)cc1S(=O)(=O)N(C)C 12554958 HLDCPHZQAUJCQU-IBGZPJMESA-N 403.504 2.377 0 40 HEAB COc1ccc(CCNC(=O)CSc2ccc(NC(=O)C3CC3)nn2)cc1OC 13701940 HYRJBBDJBGMTMV-UHFFFAOYSA-N 416.503 2.293 0 40 HEAB O=C(CN1CCN(C(=O)CCSc2nc3ccccc3s2)CC1)NC1CC1 14095388 UVLOCKKGIFZQCD-UHFFFAOYSA-N 404.561 2.201 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C(C)C)cc1 15626021 AYXVKUMLUAJISW-KRWDZBQOSA-N 402.476 2.106 0 40 HEAB CNC(=O)c1sc2ncccc2c1[C@H]1CN(S(=O)(=O)c2ccccc2)CCO1 19703023 FTKGOOCVFNKJTQ-OAHLLOKOSA-N 417.512 2.418 0 40 HEAB CNCc1cc(N(C)C)nc([C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)n1 19709601 OFYDGMRDCUUXGW-MRXNPFEDSA-N 403.552 2.139 0 40 HEAB COc1ccc(-n2ccn3c(CCC(=O)NCc4cccs4)nnc3c2=O)cc1 21540517 GXPWEDSHIBBCRZ-UHFFFAOYSA-N 409.471 2.199 0 40 HEAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)NCc2ccccc2F)CC1 21583910 HEUBKGOXVOEHKS-UHFFFAOYSA-N 412.509 2.315 0 40 HEAB O=C(CCCc1nc2ccccc2c(=O)[nH]1)Nc1nc(CN2CCOCC2)cs1 22701457 XJFODBKTCLFZBW-UHFFFAOYSA-N 413.503 2.173 0 40 HEAB COc1ccc(OC)c(N2C[C@H](C(=O)Nc3ccc(C(=O)N(C)C)cc3)CC2=O)c1 32796284 CXKRXYYWHJNBOO-OAHLLOKOSA-N 411.458 2.397 0 40 HEAB O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccc(Cl)cc1 34857751 XWTHQQJVLITFQB-IBGZPJMESA-N 415.877 2.263 0 40 HEAB Cn1c(-c2ccccn2)nn(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)c1=O 38533277 GUCMMXPTQVYDGB-UHFFFAOYSA-N 415.881 2.271 0 40 HEAB CCCn1nc(C(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)ccc1=O 48344440 AUKYTVMRLXHDSJ-UHFFFAOYSA-N 409.412 2.466 0 40 HEAB Cc1ccc(CN2CCc3ncn(CC(=O)NCc4ccccc4)c(=O)c3C2)cc1 49400899 PEOWEEKYOGVFRX-UHFFFAOYSA-N 402.498 2.426 0 40 HEAB CCNC(=O)[C@H]1CCCN(C(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)C1 58085630 MEMVBESRDXNJCB-HNNXBMFYSA-N 400.475 2.417 0 40 HEAB COc1ccc2c(C)c(CCC(=O)NCc3ccc(-n4cncn4)nc3)c(=O)oc2c1 58299417 BXFWOIFWKNKNKO-UHFFFAOYSA-N 419.441 2.335 0 40 HEAB CC(C)CNC(=O)c1ccccc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1 58611819 FQUPJLKBXXJSHD-UHFFFAOYSA-N 410.517 2.277 0 40 HEAB O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCC[C@H](c2nc(-c3cccnc3)no2)C1 72343192 SDVFHKYGYPHDFU-HNNXBMFYSA-N 416.441 2.317 0 40 HEAB Cn1nc(C(=O)N2CCCC[C@@H]2c2nc(N)ncc2-c2cccc(F)c2)ccc1=O 72377173 BOHRFJNBHGQMQC-QGZVFWFLSA-N 408.437 2.326 0 40 HEAB COc1ccc(COCc2cccc(NC(=O)N3CC[C@@H](S(N)(=O)=O)C3)c2)cc1 83947398 RHJDRTIWKZTETA-LJQANCHMSA-N 419.503 2.307 0 40 HEAB COc1cc2oc(=O)cc(C)c2cc1CCC(=O)NCCc1nnc2ccccn12 85875950 GMXGNRRRVKPEDS-UHFFFAOYSA-N 406.442 2.444 0 40 HEAB biogenic CC(C)[C@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)N1CCOCC1 95472196 IUXGGMQQGGGHPK-SFHVURJKSA-N 408.930 2.055 0 40 HEAB COc1ccc2c(ccn2CCNC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c1 96115773 OLTRRGZKLNHJPT-IBGZPJMESA-N 420.469 2.297 0 40 HEAB biogenic CCS(=O)(=O)[C@](Cl)(I)[C@@H](O)c1ccc(OC)cc1 96520207 PHHQVMCISIDMRU-WDEREUQCSA-N 404.653 2.491 0 40 HEAB COC(=O)[C@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccccc1)O[C@H]2c1ccccc1 104271355 WXHWUFKLCLYPBR-PLWWPAAYSA-N 423.465 2.333 0 40 HEAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nnc(SC)s2)cc1 223252596 FRQXCRZKOHWVKU-UHFFFAOYSA-N 404.564 2.241 0 40 HEAB CCN(CC)C(=O)CN1C(=O)S/C(=C\c2ccccc2OCC(=O)OC)C1=O 409209266 IKESRBHCSADCMZ-GDNBJRDFSA-N 406.460 2.143 0 40 HEAB O=C1CCc2cc(C(=O)NCCCNC(=O)c3ccc4c(c3)CCC(=O)N4)ccc2N1 562868483 IKXSDOOQQLYDFP-UHFFFAOYSA-N 420.469 2.006 0 40 HEAB Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cc(-c4ccco4)on3)CC2)c1=O 575615758 UVPGRARSBLTWAR-UHFFFAOYSA-N 411.340 2.326 0 40 HEAB CCC(CC)N1CCN(C(=O)COC)C[C@](O)(COc2cc(F)cc(F)c2)C1 585284577 YOMBWBYWRGOQMD-FQEVSTJZSA-N 400.466 2.054 0 40 HEAB C[C@]1(COc2ccccc2)C[C@@H]2CN(C(=O)/C=C/CN3CCOCC3)CC[C@@H]2O1 585290916 ITHHJIVBPAQWGX-CRWCTYQXSA-N 400.519 2.350 0 40 HEAB COc1ccc(CN2CCC(NC(=O)CN3Cc4ccccc4C3=O)CC2)cc1OC 604418525 JWWYLMWXRBQNRD-UHFFFAOYSA-N 423.513 2.440 0 40 HEAB COc1ccc(CCN2C(=O)C[C@H]3[C@H](CNC(=O)N4CCOCC4)[C@@H](C)C[C@H]32)cc1 1775964472 ZHKPCHWMEYGBBJ-VRXWPRPYSA-N 415.534 2.153 0 40 HEAB biogenic,in-vitro Cc1cnc(OC[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)nc1 1775971360 ZCKAOABSOHGWBP-HNNXBMFYSA-N 405.476 2.036 0 40 HEAB Cc1ccnc(OC[C@@]23CCC[C@H]2CN(S(=O)(=O)c2cn(C(C)C)cn2)C3)n1 1888897608 XRKMZZKUFMOEFF-LPHOPBHVSA-N 405.524 2.432 0 40 HEAB Cn1cc(CN2CCC3(CC2)CNC(=O)COc2ccccc2CCCCO3)cn1 2037985640 QSYPOXBARDJZFC-UHFFFAOYSA-N 412.534 2.303 0 40 HEAB O=S(=O)(N[C@H]1CCc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1 922570 QCKDFTNUMWCQGS-IBGZPJMESA-N 406.529 2.437 0 40 HEAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)[C@@H]1CCC(=O)N1 3273012 QRSVQSZRMYMGLU-AWEZNQCLSA-N 416.455 2.352 0 40 HEAB CCOc1ncccc1C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 3433498 FEJKLHKZYYCKAD-MHWRWJLKSA-N 401.488 2.239 0 40 HEAB CC(=O)N1CCc2c(sc(NC(=O)c3cc(=O)c4ccccc4o3)c2C(N)=O)C1 4280389 WVMZPQBLCAJHQC-UHFFFAOYSA-N 411.439 2.110 0 40 HEAB O=C1CSc2ccc(C(=O)O[C@H](C(=O)N3CCOCC3)c3ccccc3)cc2N1 5472955 ZEVNGGKYVZTUSD-IBGZPJMESA-N 412.467 2.488 0 40 HEAB COC(=O)[C@@H](CSCc1ccccc1)NC(=O)CCNC(=O)c1ccccc1 6384820 YUHCBJVBIYNQDU-GOSISDBHSA-N 400.500 2.398 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 6719941 HFVYMNGAXTZQAH-UHFFFAOYSA-N 420.462 2.272 0 40 HEAB Cc1cc(NC(=O)c2ccc(Br)o2)n(-c2nc3c(c(=O)[nH]2)CCC3)n1 7423049 OZIQQLDBMHOFNX-UHFFFAOYSA-N 404.224 2.361 0 40 HEAB O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 8040304 JIZWAFOOOMHROJ-VQHVLOKHSA-N 414.483 2.103 0 40 HEAB COc1ccc(S(=O)(=O)CC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1 10024566 KWQWVULFTCWFEC-NSHDSACASA-N 422.528 2.393 0 40 HEAB Cc1sc2ncn(CC(=O)NC3CCN(C(=O)c4ccco4)CC3)c(=O)c2c1C 11555624 QWIOWSYSQGCJEA-UHFFFAOYSA-N 414.487 2.089 0 40 HEAB O=c1ccc(-c2ccncc2)nn1CCNS(=O)(=O)c1ccc2ccccc2c1 11744843 OIUOHDPYKYACSU-UHFFFAOYSA-N 406.467 2.437 0 40 HEAB CS(=O)(=O)c1cnc(-c2ccccn2)nc1[C@H]1CCCN(C(=O)c2ccncc2)C1 12132852 DJPGBMDTPDRMNH-INIZCTEOSA-N 423.498 2.357 0 40 HEAB CCc1c(O)nc(SCC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2C)[nH]c1=O 12662264 WQLAGMMDTNEVTH-NSHDSACASA-N 419.503 2.293 0 40 HEAB biogenic C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 12792347 MTOCTDRLAPOAPL-CQSZACIVSA-N 401.898 2.244 0 40 HEAB NS(=O)(=O)c1cc(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)ccc1Cl 12974977 DFUWXSJZVHBCKW-UHFFFAOYSA-N 421.906 2.478 0 40 HEAB Cn1nnc2c(N3CCN(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)ncnc21 13534669 BMQBZILDUWCURF-UHFFFAOYSA-N 407.265 2.419 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCCCCC3)C2)cc1 13625317 MCYNXSJEGUMNLW-QGZVFWFLSA-N 407.536 2.448 0 40 HEAB CCc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(C5CC5)n4n3)CC2)s1 13848587 FHGPWVQZIYOGGP-UHFFFAOYSA-N 418.548 2.137 0 40 HEAB COc1ccccc1-c1noc(COC(=O)c2cc(S(N)(=O)=O)ccc2Cl)n1 14229144 OCHALDPTDKTACM-UHFFFAOYSA-N 423.834 2.403 0 40 HEAB CC(C)n1ncc2cc(NC(=O)c3ccc(CCNS(C)(=O)=O)s3)cnc21 14242050 DCHIFISTDVIWHN-UHFFFAOYSA-N 407.521 2.418 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCNC(=O)c1cccc(C)c1 14245047 MIMQWEADOGDJBH-UHFFFAOYSA-N 419.503 2.013 0 40 HEAB CSCC[C@@H](C(=O)Nc1ccc(-n2cnnn2)cc1)N1C(=O)c2ccccc2C1=O 15646542 PYYGNNNNOIWPPT-KRWDZBQOSA-N 422.470 2.019 0 40 HEAB CC(C)OCCCNC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1 16575541 BYPHUXVXLJKAFM-UHFFFAOYSA-N 407.330 2.001 0 40 HEAB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1 16684576 CENJRZJDIBNXQG-SEIPJRMCSA-N 411.410 2.368 0 40 HEAB O=C(CNCCOc1ccccc1F)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 16695508 YCQTVALKMACZIU-SFHVURJKSA-N 420.506 2.010 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NCc2ccc(CN3CCOCC3)cc2)c1 17333588 RXKMOPFATINUED-UHFFFAOYSA-N 406.504 2.015 0 40 HEAB CN(C)S(=O)(=O)c1ccc2nnn(OCCCOc3ccc(Cl)cc3)c2c1 17482774 LGZWVPLKQZKYTQ-UHFFFAOYSA-N 410.883 2.233 0 40 HEAB Cc1cc(C)n(C[C@H](C)C(=O)N2CCC(c3ncccc3S(C)(=O)=O)CC2)n1 19573540 IULUJRKTULWELF-AWEZNQCLSA-N 404.536 2.341 0 40 HEAB Cc1nn(C(F)F)cc1S(=O)(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1 19583350 OEHGOTDYYOHDQK-UHFFFAOYSA-N 421.429 2.056 0 40 HEAB COc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(C(=O)N3CCCC3)c2)cn1 19665115 MZBSLZWDYQGSBW-UHFFFAOYSA-N 410.474 2.415 0 40 HEAB CCCN1CCC2(CC1)NC(=O)N(C1CCN(C(=O)Cc3ccccc3)CC1)C2=O 19699344 AJLQRZAWHONXHI-UHFFFAOYSA-N 412.534 2.017 0 40 HEAB C[C@H]1C[C@@H]1C(=O)N1CCC(N2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)CC1 19699466 GKJXCGGXJQJDDX-PXNSSMCTSA-N 424.545 2.220 0 40 HEAB CNc1nc([C@H]2CCCN(C(C)=O)C2)nc2c1CN(C(=O)COc1ccccc1)CC2 19710318 CGOXIHMIHCCAMP-KRWDZBQOSA-N 423.517 2.208 0 40 HEAB O=C(NCCc1ccc(Cl)cc1)[C@@H]1CCN(C(=O)Cn2nnc3ccccc32)C1 19747934 PPIRGMFXBCMHDO-MRXNPFEDSA-N 411.893 2.292 0 40 HEAB CNc1cc(CN(C)S(=O)(=O)c2ccccc2)nc([C@@H]2CCCN2C(C)=O)n1 19760696 OKNCZIYAUBGYBO-KRWDZBQOSA-N 403.508 2.022 0 40 HEAB O=C(NCCc1ccccc1)C(=O)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 20744323 GQBZXGMHRBZBQY-UHFFFAOYSA-N 421.906 2.177 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@H](c2cccn2C)N2CCN(C)CC2)cc1Cl 21157137 LTXMEDTYQLOUNP-LJQANCHMSA-N 417.941 2.030 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)COC)cc1 22247839 VAZUQVKCRSXEAK-OXQOHEQNSA-N 420.531 2.126 0 40 HEAB CCOC(=O)C1=C(CSc2ncnc3c2cnn3-c2ccccc2)NC(=O)N[C@@H]1C 22357320 UGVZAFJZDCQMIF-GFCCVEGCSA-N 424.486 2.426 0 40 HEAB Cc1ccc([C@@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)N2CCN(C)CC2)cc1 22582863 OUMUYJSRGFRBRU-HXUWFJFHSA-N 416.472 2.317 0 40 HEAB CC(=O)N1CCN([C@@H](c2ccc(F)c(F)c2)c2sc3nc(C)nn3c2O)CC1 22627494 HWEJDWFUSUXSCC-HNNXBMFYSA-N 407.446 2.337 0 40 HEAB COC(=O)C1=C(CN2CCCCCC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 26455895 BVDXLXKEEVSGNH-LJQANCHMSA-N 403.479 2.361 0 40 HEAB COc1ccc([C@@]2(O)CN(c3c(C)n(C)n(-c4ccccc4)c3=O)C3=[N+]2CCC3)cc1 27525041 SOENANIZCGIYBO-DEOSSOPVSA-N 419.505 2.363 0 40 HEAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)NCCc2ccccc2)cc1C 28209779 DAMYRVOXFPVTPZ-SFHVURJKSA-N 416.499 2.042 0 40 HEAB CC(C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1cc(Cl)cc(Cl)c1 32102361 SRAZLNQODYEZBF-OCCSQVGLSA-N 422.334 2.443 0 40 HEAB C[C@](CC(=O)Nc1cccc(S(=O)(=O)NC2CC2)c1)(C(=O)O)c1ccccc1 32771966 GFYFHEBCHQAITJ-HXUWFJFHSA-N 402.472 2.498 0 40 HEAB CSc1nsc(SC(C)(C)C(=O)Nc2nnc(SCC(N)=O)s2)n1 35655338 YITSNFFUNMLTDX-UHFFFAOYSA-N 422.608 2.198 0 40 HEAB CCN(CC(=O)NCc1ccccc1OC)S(=O)(=O)c1cc(F)ccc1OC 39986368 JTZGHHNAFBWDHK-UHFFFAOYSA-N 410.467 2.170 0 40 HEAB O=C(c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)N1CCCS1(=O)=O 40153264 BOYCPSOQTIFZPZ-UHFFFAOYSA-N 420.512 2.004 0 40 HEAB CCOc1cc(N2CCN(C)CC2)ccc1NC(=O)Cc1nc2nc(C)cc(C)n2n1 72304588 VBDDQIJFUIXDHB-UHFFFAOYSA-N 423.521 2.073 0 40 HEAB Cc1cccc(CN2C[C@@H](C(=O)NC(C)(C)C)[C@@]3(Cc4ccccc4C(=O)N3)C2)n1 72334511 ONJNUKYYNDFKFC-GBXCKJPGSA-N 406.530 2.461 0 40 HEAB COP(=O)(NC(=O)Nc1cccc(NC(=O)NP(=O)(OC)OC)n1)OC 82087383 ALYJDFXDAANAKQ-UHFFFAOYSA-N 411.248 2.126 0 40 HEAB COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCSCC2)cc1 95478406 HGLDAYXDTHSEMS-UHFFFAOYSA-N 403.504 2.053 0 40 HEAB Cc1ccc(C(=O)N2CCC[C@]3(C(=O)N(C)C)CN(c4ncccn4)C[C@@H]3C2)cc1 96083042 IDUMRDQIHZBHOW-CVDCTZTESA-N 407.518 2.232 0 40 HEAB O=C(NC1CC1)c1c(NC(=O)[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)O)sc2c1CCCC2 102339698 OWPMGUFZDWXSHE-APYUEPQZSA-N 404.488 2.336 0 40 HEAB C[C@]12CC[C@@H]3[C@@]45CC[C@H](O)C[C@]4(O)CC[C@@]3(OC5=O)[C@@H]1CC[C@@H]2C1=CC(=O)OC1 119202134 MTQSAMMLWOELET-QKTQQSNRSA-N 402.487 2.264 0 40 HEAB COC(=O)C1CCN(C(=O)[C@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)CC1 220370042 ABHNZKNLUMUOKF-ZDUSSCGKSA-N 416.927 2.215 0 40 HEAB C[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)N(c1cccc(F)c1)S(C)(=O)=O 220472213 KHMCMEHWJSQLDC-OAHLLOKOSA-N 423.485 2.468 0 40 HEAB CCS(=O)(=O)N1CCC[C@H](C(=O)N2CCS/C2=C/c2csc(C)n2)C1 260659291 VSISHPVQSKYQJF-NCPSJORJSA-N 401.579 2.387 0 40 HEAB COc1ccc(CNC(=O)C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1 408708468 IHFWNGJMZFJUTF-UHFFFAOYSA-N 407.426 2.473 0 40 HEAB COc1ccc(N2C(=O)c3cccc4c(N(CCO)CCO)ccc(c34)C2=O)cc1 832205 ITWHBXFVIIPUDG-UHFFFAOYSA-N 406.438 2.440 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)CC1 2722904 IDDOAIPPHZAADB-UHFFFAOYSA-N 400.460 2.132 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(OC)c(OC)c3)n2N)cc1 3406327 SQYDWLWAEVYNDB-UHFFFAOYSA-N 415.475 2.416 0 40 HEAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCN(c2ccccc2)CC1 3476563 DINGZOCTDCEDPI-OAQYLSRUSA-N 413.543 2.112 0 40 HEAB NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(F)cc2F)ccc1Cl 3498182 SZEFRRCAUOQMNE-UHFFFAOYSA-N 404.778 2.061 0 40 HEAB Cn1c(=O)c2c(nc(N3CCCCC3)n2Cc2cccc(C(F)(F)F)c2)n(C)c1=O 4663877 QTCCJEAJUQPURN-UHFFFAOYSA-N 421.423 2.491 0 40 HEAB CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@@H](C(=O)O)C(C)C 6624082 AKWYEFSAEVMHJA-DOTOQJQBSA-N 415.494 2.206 0 40 HEAB biogenic CCc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccc(OC)c3)c2N)cc1 6999529 OLODGMLWMBHOAO-UHFFFAOYSA-N 408.462 2.000 0 40 HEAB COC(=O)c1c(NC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)sc2c1CCC2 7780900 ACPQIQFPIFNXEM-YBTHPKLGSA-N 419.503 2.463 0 40 HEAB Cc1coc2cc3oc(=O)c(CC(=O)N(C)[C@H]4CCS(=O)(=O)C4)c(C)c3cc12 8764287 IXYKILWODSNTPA-ZDUSSCGKSA-N 403.456 2.344 0 40 HEAB biogenic CCOc1ccc(C(=O)NCC(=O)NC[C@H](c2cccs2)N2CCOCC2)cc1 12857526 RTLPAIWIOLCADJ-GOSISDBHSA-N 417.531 2.066 0 40 HEAB CNC(=O)NC(=O)[C@@H](C)Sc1nc(O)c2cnn(-c3cccc(Cl)c3)c2n1 12911410 IDSVBOWLLVRUIS-MRVPVSSYSA-N 406.855 2.111 0 40 HEAB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(N)=O)c1 13061648 SHQZKTILRCECMB-SNVBAGLBSA-N 412.851 2.180 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCC[C@H](C(N)=O)C3)cc2)cc1 13068704 ADVZECIVLHAIPQ-KRWDZBQOSA-N 415.515 2.158 0 40 HEAB CSCC[C@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]12 16022256 KZZWSFLSIRDUQY-GXNBUGAJSA-N 405.495 2.098 0 40 HEAB Cc1ccc(-c2cc(N)c(=O)n([C@H](C)C(=O)NCc3ccc4c(c3)OCO4)n2)s1 19217471 CANOFGYNABEYQD-GFCCVEGCSA-N 412.471 2.469 0 40 HEAB Cc1cccc([C@@H]2CN(S(=O)(=O)Cc3ccccc3F)C[C@]23CCCC(=O)N3)n1 19236372 CYPFRWCNCGNTQQ-LAUBAEHRSA-N 417.506 2.497 0 40 HEAB CCc1noc(C)c1C(=O)N1CCC(c2cc3nc(N(C)C)ncc3c(=O)[nH]2)CC1 19521191 FWWAFHBTXBNZNM-UHFFFAOYSA-N 410.478 2.263 0 40 HEAB Cc1nc([C@@H]2CCCCN2C(=O)CN2CCOCC2)ncc1C(=O)Nc1ccccc1 19755813 NOVVNPZESINSKJ-FQEVSTJZSA-N 423.517 2.423 0 40 HEAB O=C(NCc1cccnc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007695 HDFLDXVEOWJRSX-HXUWFJFHSA-N 413.474 2.427 0 40 HEAB COc1ccc(Cl)cc1NC(=O)C[C@@H]1N=C(NC(=N)Nc2ccccc2)NC1=O 20635269 RNFOZNWHLNLZQN-AWEZNQCLSA-N 414.853 2.168 0 40 HEAB CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccc(N3CCOCC3)nc2)CC1 21043532 NULAVYZCDOSDGP-UHFFFAOYSA-N 404.511 2.182 0 40 HEAB COc1ccc([C@H](c2sc3ncnn3c2O)N2CCC3(CC2)OCCO3)cc1 22609427 GJHIZCRVWUMKRL-OAHLLOKOSA-N 402.476 2.433 0 40 HEAB Cn1c(C2CCN(S(C)(=O)=O)CC2)nn(Cc2ccc(Cl)c(Cl)c2)c1=O 23141091 KSQMDPSZLVGBAU-UHFFFAOYSA-N 419.334 2.076 0 40 HEAB O=S(=O)(c1ccc2c(c1)CCC2)N1CCN(C[C@@H](O)c2ccccc2F)CC1 26923347 NGOBSCSPAQEEPD-OAQYLSRUSA-N 404.507 2.354 0 40 HEAB O=C(c1cnn(-c2ccccc2F)c1-n1cccc1)N1CCN(C(=O)C2CC2)CC1 30118271 ZNFIIJCXBOFWRY-UHFFFAOYSA-N 407.449 2.497 0 40 HEAB O=C1CCCN1c1ccc(S(=O)(=O)NCc2cccc(N3CCCC3=O)c2)cc1 32444100 VEMXMKOHLPGNIF-UHFFFAOYSA-N 413.499 2.419 0 40 HEAB CCN(Cc1ccccc1)C(=O)[C@@H](C)Sc1nnc([C@@H]2CCS(=O)(=O)C2)n1C 32777817 UGOROAJOXMZQLB-GDBMZVCRSA-N 422.576 2.247 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCC[C@@H]3C(N)=O)c2)cc1F 32850784 SZYNYHSGTLAEGP-QGZVFWFLSA-N 405.451 2.025 0 40 HEAB CN(C)CCNC(=O)c1ccc2c(c1)C(=O)N(CCc1c[nH]c3ccccc13)C2=O 36358599 MEXWITQJBSEOIL-UHFFFAOYSA-N 404.470 2.298 0 40 HEAB COc1ccccc1C(=O)N[C@@H](C(=O)O[C@H](C)C(=O)N1C[C@@H](C)O[C@H](C)C1)C(C)C 37477376 WUYPDOFCSYACHK-YKTARERQSA-N 420.506 2.017 0 40 HEAB COc1cccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)c1 39655792 KQSSQHUTBKLFGA-LJQANCHMSA-N 410.426 2.498 0 40 HEAB CC(C)CCNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1I 40140176 DGIXFKOQTYCDCC-UHFFFAOYSA-N 424.304 2.317 0 40 HEAB COc1ccccc1C(=O)NC1CCN(C(=O)c2cn(-c3cccc(F)c3)nn2)CC1 49406049 OMHWODWIDPCFOP-UHFFFAOYSA-N 423.448 2.450 0 40 HEAB C[C@H](NC(=O)[C@H](C)N1C(=O)NC2(CCCC2)C1=O)c1noc(Cc2ccccc2)n1 79024952 XWVFHNQRQIULTC-KBPBESRZSA-N 411.462 2.091 0 40 HEAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)NCc3ccc(Cl)cc3)CC2)C1 96126939 SLRFGBXWBGTYND-QZTJIDSGSA-N 420.985 2.078 0 40 HEAB COc1cccc(-c2noc(CNS(=O)(=O)c3cc(OC)ccc3OC)n2)c1 223779456 BWNRDBSTHGVBNF-UHFFFAOYSA-N 405.432 2.241 0 40 HEAB COCc1cccc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 224114591 FBZNCLACPLBJSO-CQSZACIVSA-N 420.487 2.397 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)N[C@H](C)c2ccc(OC)cc2)Oc2ccccc21 250230283 DNNFYTWGBWLGAQ-KUHUBIRLSA-N 404.488 2.490 0 40 HEAB CNc1nc([C@H]2CCN(C(=O)c3c(OC)cccc3OC)C2)nc2c1CN(C)CC2 257214126 CKQWJXYNTUYVNE-AWEZNQCLSA-N 411.506 2.153 0 40 HEAB Cc1nc(-c2cccc(C(=O)O)c2)cc([C@@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 257322625 WGSPDRRZWSOXKG-MRXNPFEDSA-N 404.492 2.136 0 40 HEAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)NCCCOC(C)C)cc2)CC1 408617884 DXTMEAZMCSONKP-UHFFFAOYSA-N 412.552 2.417 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)c(Cl)c1 408662776 PJZUUUGZNJXURO-CVSRONHPSA-N 423.252 2.282 0 40 HEAB Cc1ccc(C(=O)N2CC[C@@]3(C2)c2cccn2-c2ncccc2N3CC(=O)N(C)C)o1 585107190 QXRIJRCTXRGKSV-HSZRJFAPSA-N 419.485 2.423 0 40 HEAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1 592406997 IPSBLVZXWGTULV-QRVBRYPASA-N 407.942 2.152 0 40 HEAB COCC(=O)N[C@H]1[C@H](c2cccs2)N(C(=O)NC2CCCCC2)CC[C@@]1(C)O 604383074 DXZUPNYKARUUKZ-CMKODMSKSA-N 409.552 2.419 0 40 HEAB biogenic,in-vitro O=C(Nc1cccc(F)c1)N1CCN2C(=O)OC3(CCN(C(=O)C4CC4)CC3)[C@H]2C1 1549163046 ZYQXLHQISPRWHG-QGZVFWFLSA-N 416.453 2.265 0 40 HEAB CCc1sc(-n2cccc2)nc1C(=O)Nc1cccc(C(=O)N2CCNC(=O)C2)c1 1565524358 KEXHEGDLDTVPOE-UHFFFAOYSA-N 423.498 2.321 0 40 HEAB Cc1ccnc(OC[C@]23CCC[C@@H]2CN(S(=O)(=O)c2cn(C(C)C)cn2)C3)n1 1888897610 XRKMZZKUFMOEFF-VQIMIIECSA-N 405.524 2.432 0 40 HEAB CCc1ccc2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3ccc(F)cc3)cc2c1 914194 JPJJNAHPJXMGKM-UHFFFAOYSA-N 404.463 2.413 0 40 HEAB COCCNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12 2237482 UXOSSUOLAZEOCA-UHFFFAOYSA-N 419.441 2.320 0 40 HEAB CCSc1nnc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)CC)s1 2627368 OEQOKTLOJQJDBP-ZDUSSCGKSA-N 412.562 2.365 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1C 3590655 AXCQAQSHMZLJBH-UHFFFAOYSA-N 400.387 2.179 0 40 HEAB CCOC(=O)CNC(=O)CSc1nnc2c3c4c(sc3ncn12)C[C@H](C)CC4 4188714 XNNKKSOTZXLKCS-SNVBAGLBSA-N 419.532 2.235 0 40 HEAB O=C(COC(=O)c1ccc(N2C(=O)CCC2=O)cc1)NCc1ccc(Cl)cc1 4351921 QCWIYPNCFIEWBJ-UHFFFAOYSA-N 400.818 2.467 0 40 HEAB CCOC(=O)c1c(C)n(S(=O)(=O)CC)c2cc(C)c(NS(=O)(=O)CC)cc12 4945019 MOEJFMYJISMBHC-UHFFFAOYSA-N 416.521 2.394 0 40 HEAB CCn1c(SCC(=O)NC2CCC(C)CC2)nc2cc(S(N)(=O)=O)ccc21 5083650 OBSBICYFLNJKPZ-UHFFFAOYSA-N 410.565 2.491 0 40 HEAB COc1ccc(NC(=O)C[C@@H](NC(C)=O)c2ccccc2)cc1S(=O)(=O)N(C)C 7978473 XRVXSGHWIBUIEF-QGZVFWFLSA-N 419.503 2.152 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cn1c(=O)oc2ccccc21 7989791 IDFUCEAOFRPYOQ-UHFFFAOYSA-N 403.822 2.354 0 40 HEAB O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 8090307 GGUOVUMFNAIKKY-IBGZPJMESA-N 416.861 2.230 0 40 HEAB CCCn1c(N)c(N2CCCCC2)c(=O)n(Cc2nc(-c3ccsc3)no2)c1=O 8223628 BIAQBDQELMVTJZ-UHFFFAOYSA-N 416.507 2.152 0 40 HEAB O=C(NCCCN1CCCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 8278954 BKSUULZPAKPWGZ-UHFFFAOYSA-N 411.543 2.219 0 40 HEAB CC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)C[C@H]1c1ccc2c(c1)OCO2 8774859 BDVITKWBWQTLQO-KRWDZBQOSA-N 401.444 2.484 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1OC 9356529 PFRPPKRYIXFRRV-CQSZACIVSA-N 420.487 2.413 0 40 HEAB O=C(Nc1ccc2c(c1)OCCO2)c1c[nH]c(=O)n(-c2ccc(F)c(Cl)c2)c1=O 9404003 WPESNNHOMUKUFD-UHFFFAOYSA-N 417.780 2.342 0 40 HEAB O=C(NCC(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1)c1ccccc1 9420446 BRWAKQRWEVJYEX-UHFFFAOYSA-N 405.498 2.240 0 40 HEAB Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCNc1ccccc1Cl 9421422 HGFBEUYJDNZBHJ-UHFFFAOYSA-N 400.870 2.069 0 40 HEAB NC(=O)C1CCN(C(=O)COc2ccc3c(c2)OC2(CCCCC2)CC3=O)CC1 9476883 JHLXTEPJHUNNOD-UHFFFAOYSA-N 400.475 2.457 0 40 HEAB COC(=O)c1ccc(C(c2c(O)cc(C)n(C)c2=O)c2c(O)cc(C)n(C)c2=O)cc1 10217728 YKKRNDSJRKVFJC-UHFFFAOYSA-N 424.453 2.079 0 40 HEAB COC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)CC1 10542144 HMRYCWNPIZEPDN-UHFFFAOYSA-N 414.911 2.150 0 40 HEAB COc1ccc(NC(=O)c2cc3c(=O)n(C)c(=O)n(C)c3n2Cc2ccccc2)cc1 11845114 IBRBIBXONDQQGG-UHFFFAOYSA-N 418.453 2.348 0 40 HEAB O=C(COC(=O)c1c(Cl)nc2sccn12)NCCc1ccc2c(c1)OCCO2 12258262 PFEYEYSXMJRMAX-UHFFFAOYSA-N 421.862 2.336 0 40 HEAB O=C(CSc1nnc(-c2ccc[nH]2)o1)NCc1ccccc1CN1CCOCC1 12553399 CKQGAIIXHJAMIP-UHFFFAOYSA-N 413.503 2.305 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)cc1OC 12787887 PBQWURWWELRKFO-UHFFFAOYSA-N 420.535 2.437 0 40 HEAB O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 13095231 HDLACBDNLZOTHD-UHFFFAOYSA-N 417.391 2.228 0 40 HEAB COc1cccc(-c2nnc3ccc(OCCNC(=O)COc4ccccc4)nn23)c1 13526175 OYYKIPSSDQQVGO-UHFFFAOYSA-N 419.441 2.374 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)NCc2cccnc2)cc1 15391148 USOFEZOCOIXAEP-KRWDZBQOSA-N 403.504 2.340 0 40 HEAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)n1 15981491 NPIYQAIPLILCEQ-UHFFFAOYSA-N 424.548 2.012 0 40 HEAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cccs2)c1 16189176 UYAFXKGUFVDAGE-UHFFFAOYSA-N 418.544 2.413 0 40 HEAB COC(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC 16206643 RDQDWAJDAPFUNW-ZDUSSCGKSA-N 419.455 2.165 0 40 HEAB COc1ccc(N2CCn3c(SCC(=O)Nc4ccc(C(N)=O)cc4)nnc32)cc1 16953985 IBDXCADOCLXJRP-UHFFFAOYSA-N 424.486 2.268 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2nc3c(c(=O)[nH]2)CCN(C(C)C)C3)cc1 19211448 PPKIQMYAGPDXKE-IBGZPJMESA-N 416.547 2.371 0 40 HEAB COc1ccc(-c2cnc(N(C)C)nc2[C@@H]2CN(C(=O)c3cnccn3)CCO2)cc1 19692788 VMCYHXYGIVXDJR-IBGZPJMESA-N 420.473 2.222 0 40 HEAB CN(C)C(=O)CN1CCCC[C@H]1C1CCN(C(=O)c2ccc3nsnc3c2)CC1 19746318 MIPOHJUQZNPDQC-IBGZPJMESA-N 415.563 2.486 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3[nH]c4c(c3C)C(=O)CCC4)CC2)s1 23041010 DALKKWKXUOVXCK-UHFFFAOYSA-N 421.544 2.359 0 40 HEAB COc1ccc(/C=C/C(=O)N2CCN(c3nc(C)nc4c(C)nn(C)c34)CC2)cc1 28559343 FTTLHKGGJRZROD-JXMROGBWSA-N 406.490 2.351 0 40 HEAB C[C@H]1CN(S(=O)(=O)CCNC(=O)Cc2ccc(-c3ccccc3)cc2)C[C@H](C)O1 29188706 VJMBADNHVZHGHF-ROUUACIJSA-N 416.543 2.451 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)NCc2ccccc2CN2CCCCC2)CC1 30552281 HJCLJFYDCWHLOU-UHFFFAOYSA-N 407.580 2.350 0 40 HEAB O=C(CN(C(=O)c1csnn1)C1CCCCC1)NCc1ccc2c(c1)OCO2 35289724 BYQYJCIXFRVRRO-UHFFFAOYSA-N 402.476 2.358 0 40 HEAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(CCc2ccccc2)CC1 36385113 FMUIYCWXVHHDHS-UHFFFAOYSA-N 402.516 2.397 0 40 HEAB O=C(Nc1ccc(-n2cncn2)nc1)[C@@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1 40132741 ARTAEXOILXJVFE-MRXNPFEDSA-N 408.437 2.221 0 40 HEAB CCN1CCC[C@H]1CN(Cc1ccncc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 40152875 YADLCPGEDYBKGZ-SFHVURJKSA-N 417.535 2.247 0 40 HEAB COC(=O)CNC(=O)c1cnn(-c2ccc(Br)cc2F)c1-n1cccc1 61719764 ZQFKTWRDNQBIBM-UHFFFAOYSA-N 421.226 2.467 0 40 HEAB COc1ccc(CCC(=O)N2CCCN(C(=O)CCCc3nc(C)no3)CC2)cc1 70015000 LDJULCITUKWHGH-UHFFFAOYSA-N 414.506 2.403 0 40 HEAB O=C(CCN1C(=O)COc2ccccc21)NCc1ccccc1CN1CCC(O)CC1 72306659 OMHPZVKUZYTGAS-UHFFFAOYSA-N 423.513 2.075 0 40 HEAB O=C(c1cncc(Br)c1)N1CCN(C(=O)c2cnn3ccccc23)CC1 77101258 YADMNXIKSUXMQC-UHFFFAOYSA-N 414.263 2.090 0 40 HEAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C(N)=O)nc2)c1 83855626 WVYVCGZDBIKMMC-UHFFFAOYSA-N 416.503 2.386 0 40 HEAB O=C(Nc1ccc(C(=O)NC2CCCCC2)cc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O 84579392 KWXXZFWDYCMDNF-NHCUHLMSSA-N 421.497 2.462 0 40 HEAB CC[C@@H](CO)NC(=O)c1ncn2c(C3CCN(Cc4ccncc4)CC3)ccnc12 96155746 BJTGWFKFWHMXMV-SFHVURJKSA-N 408.506 2.005 0 40 HEAB C[C@H](NC(=O)CN1CCN(Cc2noc(C(C)(C)C)n2)CC1)[C@H]1C[C@H]2CC[C@H]1C2 107068349 XUSDREKHMIPNQB-XLAORIBOSA-N 403.571 2.426 0 40 HEAB Cc1cc(NC(=O)CN(Cc2cccc(F)c2)C2CC2)n([C@H]2CCS(=O)(=O)C2)n1 108083978 CZRUUUPZTDVQTL-SFHVURJKSA-N 420.510 2.293 0 40 HEAB C[C@@H](C(=O)NCc1nc(-c2cccs2)no1)N(c1ccccc1F)S(C)(=O)=O 220323248 WASSTQNYZHDQEM-NSHDSACASA-N 424.479 2.408 0 40 HEAB CCOc1ccc(N(CC(=O)Nc2nnc(SC)s2)S(C)(=O)=O)cc1 222608304 VYOSYEWPGMQBII-UHFFFAOYSA-N 402.523 2.063 0 40 HEAB Cc1cccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)c1C 225245219 NNYIXHRCZCLZQE-MRXNPFEDSA-N 404.488 2.026 0 40 HEAB CNS(=O)(=O)c1ccc(C)c(NC(=O)c2cn3c4c(cccc4c2=O)CCC3)c1 225860338 OGHAHRLITJJGAS-UHFFFAOYSA-N 411.483 2.417 0 40 HEAB O=C(N[C@@H](CN1C(=O)COC1=O)c1ccccc1)c1cncc(Br)c1 238864715 LMWPDEOQRQIJFN-AWEZNQCLSA-N 404.220 2.294 0 40 HEAB Cc1ccnc(N2CC(F)(F)C[C@@]3(CCCN(Cc4cc(C)nn4C)C3=O)C2)n1 306124083 BFRWTTCNEVPKMT-IBGZPJMESA-N 404.465 2.481 0 40 HEAB COc1ccccc1N1CCN(CC(=O)N2CCC(Oc3ccncc3)CC2)C1=O 390826553 AKLXCRZORIIUNW-UHFFFAOYSA-N 410.474 2.402 0 40 HEAB O=S1(=O)CCN(S(=O)(=O)c2cccc3nsnc23)CC[C@@H]1c1ccccc1 390830579 LYDCKEFGEKLREK-OAHLLOKOSA-N 423.541 2.242 0 40 HEAB O=C(CNC(=O)CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCc2ccccc21 523896691 KDTIXUQJIXQNCZ-UHFFFAOYSA-N 409.530 2.415 0 40 HEAB C[C@@H]1Oc2c(cccc2C(=O)N2CCN(c3ncnc4ccsc34)CC2)NC1=O 607529070 BGBHEZYSYFIJQS-LBPRGKRZSA-N 409.471 2.373 0 40 HEAB c1nc(N2CCNCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCCC4 794167 GFJKDAQLFVOZBV-UHFFFAOYSA-N 410.547 2.365 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1C 3302574 GOQRPMPZNOEJTH-UHFFFAOYSA-N 417.531 2.447 0 40 HEAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1-c1ccccc1 3439907 NJYWLPXZSMRGGI-QGZVFWFLSA-N 400.500 2.119 0 40 HEAB CN(C(=O)COC(=O)c1ccccc1Nc1ccccc1)[C@@H]1CCS(=O)(=O)C1 4058038 KRJVKSXXORFCAF-MRXNPFEDSA-N 402.472 2.233 0 40 HEAB O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1C[C@H](O)CN1C(=O)Nc1ccccc1 4986872 GHVBHXBDUNEJDP-FCHUYYIVSA-N 422.529 2.435 0 40 HEAB O=C(NCc1cn2ccccc2n1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 7775814 UDUOLDKYNRJDPN-CQSZACIVSA-N 404.517 2.113 0 40 HEAB CN(CC(=O)Nc1ccccc1Br)C(=O)CNC(=O)c1cccs1 8315027 BHSIGXLLVCDTQL-UHFFFAOYSA-N 410.293 2.338 0 40 HEAB CC(C)[C@H](NC(=O)N1CC(O)=Nc2ccccc21)C(=O)N1CCC(C(=O)O)CC1 9045854 SURKMFHLWKXZKM-KRWDZBQOSA-N 402.451 2.152 0 40 HEAB CN(CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)[C@@H]1CCS(=O)(=O)C1 9255962 MALSMTBRFONBHG-LSDHHAIUSA-N 407.561 2.121 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1 9640696 WTDQEYXOGOHASR-UHFFFAOYSA-N 420.425 2.143 0 40 HEAB COc1ccc(C)cc1N(CC(=O)NCCCN1CCC(C)CC1)S(C)(=O)=O 10540577 VUMBWESYPXRKHM-UHFFFAOYSA-N 411.568 2.008 0 40 HEAB O=C(c1c(F)cccc1F)N1CCC(Cn2nnn(-c3cccs3)c2=O)CC1 12186232 IHKKAKFKAMWVNI-UHFFFAOYSA-N 405.430 2.321 0 40 HEAB CC(=O)N[C@H](c1nccs1)C1CCN(C(=O)C[C@@H]2NC(=O)c3ccccc32)CC1 12365752 CBNQZKKGGILTFI-HKUYNNGSSA-N 412.515 2.434 0 40 HEAB CCn1c(SCC(=O)N2CCN(C(=O)C3CC3)CC2)nnc1-c1cccc(C)c1 12749784 ISLIQZVOZFQDCF-UHFFFAOYSA-N 413.547 2.446 0 40 HEAB CC(C)c1nnc(NC(=O)c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)s1 12758497 KLDRFVACWKGYCN-CYBMUJFWSA-N 410.521 2.371 0 40 HEAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@@H](C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 12794184 NWJNDUZZNFGNAB-OLUCIUBSSA-N 412.442 2.099 0 40 HEAB CC(C)c1nnc(NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)s1 12943174 GRHBERKDLHEDGI-UHFFFAOYSA-N 419.532 2.461 0 40 HEAB CC(C)(C)NS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCc3ccccc32)cc1 14226341 AAHXRYMRSNUHDY-UHFFFAOYSA-N 415.515 2.083 0 40 HEAB COCc1cc(C[C@H]2CNCC[C@H]2CC(=O)N2CCN(c3ccccc3)CC2)no1 15673419 UGOXKGYILQQDIL-OALUTQOASA-N 412.534 2.328 0 40 HEAB biogenic,in-vitro COc1ccc(NC(=O)[C@H](CCSC)NS(=O)(=O)c2ccc(C)cc2)cn1 17297098 FAEWDDFGDBJWBY-INIZCTEOSA-N 409.533 2.437 0 40 HEAB COc1cccc(Nc2noc3c2CN(C(=O)Cn2c(C)cc(C)nc2=O)CC3)c1 19572344 YZCIWJNWGRBHAI-UHFFFAOYSA-N 409.446 2.185 0 40 HEAB C[S@](=O)CCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)c1ccc(F)cc1 19573819 ZIUFGKVCUAIIBP-NIAOJTHTSA-N 416.518 2.251 0 40 HEAB CC(C)c1cc(C(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CCC3)nn2cnnc12 19662654 OIVHIQSWFPRJRS-UHFFFAOYSA-N 414.491 2.212 0 40 HEAB CC(=O)NCC(=O)N1CCCC[C@@H]1c1nc(C)c2c(n1)N(Cc1ccccn1)CCC2 19706282 KGDVFALGESSOHR-HXUWFJFHSA-N 422.533 2.323 0 40 HEAB Cn1nc2c(c1C(=O)N1CCC[C@H]1c1ccc(C(=O)N3CCOCC3)cn1)CCCC2 19708389 ZUZOUSFCDLJBNK-FQEVSTJZSA-N 423.517 2.144 0 40 HEAB CNc1nc([C@H]2CCCN2C(=O)COc2ccccc2)nc2c1CN(C(C)=O)CC2 19710891 IZJMAJQXKHFUIO-LJQANCHMSA-N 409.490 2.165 0 40 HEAB Cc1nc(C2CCN(C(=O)c3cccc(CN4CCCC4=O)c3)CC2)ncc1C(N)=O 19766599 ZFWYIVVHSFFTHY-UHFFFAOYSA-N 421.501 2.026 0 40 HEAB CCN(c1cc(OC)c(OC)cc1C(=O)NCCCOC(C)C)S(C)(=O)=O 22252203 KXSONAGCRABGEY-UHFFFAOYSA-N 402.513 2.035 0 40 HEAB O=C([C@@H]1CCCO1)N1CCN(C[C@@H](O)COc2cc(Cl)ccc2Cl)CC1 23409154 JPDJOQWJRFFBAJ-ZBFHGGJFSA-N 403.306 2.056 0 40 HEAB O=S(=O)(/C=C/c1ccccc1)N1CCN(Cc2nnc(-c3ccco3)o2)CC1 23865330 DUVIQYNZAVVOHV-RIYZIHGNSA-N 400.460 2.448 0 40 HEAB Cn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc1n2CCCN1C1CCCCC1 23989688 RWGPCOAUDMDARW-UHFFFAOYSA-N 421.501 2.322 0 40 HEAB CCN1C[C@@H](CN(C)Cc2nnc3n(C)c(=O)c4ccccc4n23)Oc2ccccc21 24990039 PJRYZSAKSWMYRT-MRXNPFEDSA-N 418.501 2.301 0 40 HEAB NC(=O)c1cnc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)s1 24992585 RGFYNJUVEAMTTL-UHFFFAOYSA-N 405.439 2.253 0 40 HEAB Cc1oc2ncn(C)c(=O)c2c1C(=O)OCC(=O)N(CC(F)(F)F)[C@H](C)C1CC1 28180541 WFBIRTRSZYIACC-SECBINFHSA-N 415.368 2.181 0 40 HEAB O=C(Nn1cnnc1S)[C@H]1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1 29235351 MEOVQKLDIQYKJS-JTQLQIEISA-N 400.291 2.496 0 40 HEAB S=C1N[C@@H](c2ccc3c(c2)OCO3)N2C(=S)N[C@@H](c3ccc4c(c3)OCO4)N12 32077953 ZIZHXWVTJPAWMN-HZPDHXFCSA-N 414.468 2.137 0 40 HEAB COc1ccc(NC(=O)C(=O)NC2CCCCC2)cc1N1CCCCS1(=O)=O 36359532 HLHDCKSLPWQZDL-UHFFFAOYSA-N 409.508 2.013 0 40 HEAB C[C@@H]1CCC[C@H](NC(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)[C@@H]1C 36398673 RCRILMIJQNKFIH-NUJGCVRESA-N 411.543 2.073 0 40 HEAB CCOCCCNC(=O)CCc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1C 36625990 PZMOGPIBHKCWKU-UHFFFAOYSA-N 424.567 2.079 0 40 HEAB O=C(NCCC(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1)C1CCCC1 40113289 BPEOZNCASSVGGX-UHFFFAOYSA-N 409.889 2.460 0 40 HEAB Cc1ccc(OC[C@@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 44852993 FCSVKORZVHQHRX-DNVCBOLYSA-N 404.488 2.106 0 40 HEAB C[C@@H]1CCCN(c2nccn3c(=O)n(CC(=O)Nc4ccc(F)cc4F)nc23)C1 49399864 OFCYMHZNEFDPHI-GFCCVEGCSA-N 402.405 2.044 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CNC(=O)N2CCN(c3ccccc3)CC2)cc1 49543855 XMGQZFDBXNZQDM-UHFFFAOYSA-N 410.474 2.334 0 40 HEAB COC(=O)c1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 64988526 HQGCQLZJAZBTFA-GOSISDBHSA-N 418.471 2.337 0 40 HEAB C[C@H](NC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1nc2c(s1)CCC2 79485341 YGMFHGCLHCSBLS-HNNXBMFYSA-N 413.547 2.486 0 40 HEAB Cc1cccc([C@H](C)CNC(=O)C(=O)Nc2cnn(CC(=O)NC3CCCC3)c2)c1 84210666 OQAGTKWEFJALIS-MRXNPFEDSA-N 411.506 2.109 0 40 HEAB CS(=O)(=O)c1ccc2c(c1)N(C(=O)CCc1nc(-c3ccco3)no1)CCO2 89490145 TVBDVBVNXVHMIV-UHFFFAOYSA-N 403.416 2.091 0 40 HEAB COC(=O)[C@@H](O)CNC(=O)c1cn(Cc2ccccc2)nc1-c1ccc(C)c(C)c1 95448395 OHRSPVNJBRBFJF-FQEVSTJZSA-N 407.470 2.479 0 40 HEAB O=C1CC[C@@]2(C(=O)O)N1c1cc(F)ccc1-c1nc(=O)c(-c3ccc(F)cc3)nn12 95944221 YHCHNSNYRRLLGV-HXUWFJFHSA-N 410.336 2.128 0 40 HEAB COc1cccc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4CCC[C@@H](C)C4)nc(=O)c32)c1 139079237 VOTLBBVNVMPCJL-IUODEOHRSA-N 411.462 2.079 0 40 HEAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)N1CCN(C)CC1 143114643 YMOZLXGVVZKURO-UHFFFAOYSA-N 409.943 2.397 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(Cl)c1 216300171 XWHOCPURMHZSJZ-UHFFFAOYSA-N 422.846 2.300 0 40 HEAB COC(=O)C1CCN(C(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)CC1 219632689 SHEKCWJNQLGVGP-UHFFFAOYSA-N 416.927 2.298 0 40 HEAB CCCNS(=O)(=O)c1cc(C(=O)NCc2c(OC)cccc2OC)ccc1OC 222920647 FHMZESKUNMOKTC-UHFFFAOYSA-N 422.503 2.331 0 40 HEAB COc1ccc(N(CC(=O)NCCSC2CCCC2)S(C)(=O)=O)cc1OC 223593338 JQLMZBHRKPJAPD-UHFFFAOYSA-N 416.565 2.262 0 40 HEAB CCc1cc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)ccc1OC 223687481 GWAZKHAFBSOSRY-UHFFFAOYSA-N 424.544 2.259 0 40 HEAB COc1ccc(N(CC(=O)NCCOc2cc(C)ccc2C)S(C)(=O)=O)cc1 223990922 KFZORBBQVAKOIK-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB Cc1ccc(OCC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c(C)c1 224263189 JHEWCHVVUBAPAC-UHFFFAOYSA-N 406.504 2.128 0 40 HEAB Cc1ccc(OCCNC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1 224812162 HODMZKAAJHNLAC-MRXNPFEDSA-N 406.504 2.353 0 40 HEAB Cc1nccn1-c1ccccc1CNC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O 225779064 BTLUOOKIGFHWIM-FQEVSTJZSA-N 412.515 2.430 0 40 HEAB CC(C)(C)OC(=O)N[C@]1(CN)[C@@H](c2ccc(Br)cc2)[C@H]1S(C)(=O)=O 242687751 UUVZOKGAQXAXDM-WOSRLPQWSA-N 419.341 2.182 0 40 HEAB CCn1ccc(C(=O)NCC[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OC)cc3)CCO2)n1 257223813 DYZGBILMSNQCBB-AEFFLSMTSA-N 421.519 2.053 0 40 HEAB Cc1nn(C)cc1NC(=O)CN1[C@H]2CCCCC(=O)N[C@@H]2C[C@H]1Cc1ccccc1 257280827 OMOSJHVUTUKAPU-SBHAEUEKSA-N 409.534 2.411 0 40 HEAB Cc1cccc(N(CCCC(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)c1 260897646 JKTFVJHAIYLERN-SFHVURJKSA-N 418.515 2.497 0 40 HEAB CC[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(C)cc1)S(C)(=O)=O 260897659 JTMDVQMNXCSLJK-ROUUACIJSA-N 418.515 2.496 0 40 HEAB COCCN1C[C@@]2(CCN(Cc3cccs3)C2)Oc2ccccc2S1(=O)=O 306129757 IMALMKBTGMRSID-IBGZPJMESA-N 408.545 2.422 0 40 HEAB COc1ccc(CN(C)[C@H]2CN(Cc3ccc(OCCN(C)C)cc3)C[C@@H]2O)cc1 585270887 CDTCOEKUAXGLBK-ZEQRLZLVSA-N 413.562 2.313 0 40 HEAB CC(C)(C)C(=O)N1CC2(CN(C(=O)c3ccc(Cl)cc3)C[C@@H]3COCCN32)C1 604381038 CGVMFILKLQIOKE-QGZVFWFLSA-N 405.926 2.124 0 40 HEAB biogenic,in-vitro O=C(Nc1cc(N2CCOCC2)ncn1)NC1(C(F)(F)F)Oc2ccccc2O1 646698 KPYMUIGOLOGEBW-UHFFFAOYSA-N 411.340 2.122 0 40 HEAB CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 3422427 ZPNNYXLRUPPLFR-UHFFFAOYSA-N 419.503 2.046 0 40 HEAB COc1ccc(CCOC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 3545484 SXAQXRRSAKVYES-UHFFFAOYSA-N 419.499 2.424 0 40 HEAB CC[C@]1(C(=O)OC)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 4885800 PMBKQMSRWLMIHT-KGYLXKDPSA-N 408.454 2.473 0 40 HEAB Cn1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)O)cc2cc(Cl)ccc21 5307200 ILSMDNXHGZCIMC-INIZCTEOSA-N 413.861 2.374 0 40 HEAB CC[S@@](=O)c1ccccc1C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1 5635736 PQOYOCGMSWZJJD-LJAQVGFWSA-N 418.490 2.459 0 40 HEAB CC(C)c1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(F)cc2)cc1 6366078 GGGIGTQRCUCXJD-UHFFFAOYSA-N 408.451 2.409 0 40 HEAB Cc1ccsc1CN(C)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 7989798 LXKWWODWMOZABR-UHFFFAOYSA-N 414.574 2.340 0 40 HEAB COc1ccc(-c2noc(CN3C(=O)N[C@]4(CCOc5ccccc54)C3=O)n2)cc1 8189056 PBSOYGLBCMNTDQ-NRFANRHFSA-N 406.398 2.475 0 40 HEAB COc1ccc(N2CCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1 8468800 YBAJQIFMJKHZTH-UHFFFAOYSA-N 417.469 2.300 0 40 HEAB O=C1CCC(=O)N1CCN1C(=O)S[C@@H](Nc2ccc(Br)cc2)C1=O 9338846 BTTQBPHFRIIDDH-CYBMUJFWSA-N 412.265 2.032 0 40 HEAB COc1ccc(CC(=O)Nc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1 11553246 QITDSSBPISMJEQ-UHFFFAOYSA-N 408.451 2.036 0 40 HEAB COc1ccc(Nc2nc(Nc3ccc(C(N)=O)cc3)nc(N3CCOCC3)n2)cc1 11613423 ZPZCZJFBFLTWPM-UHFFFAOYSA-N 421.461 2.303 0 40 HEAB CCOc1ccc(S(=O)(=O)NCCCn2nc(-c3ccncc3)ccc2=O)cc1 11746646 OUUNOQICPJZBMA-UHFFFAOYSA-N 414.487 2.073 0 40 HEAB Cc1cc2nc(C3CCN(Cc4ccc(CN5CCOCC5)o4)CC3)cc(N)n2n1 12121498 CBBLSHYBIMYSRT-UHFFFAOYSA-N 410.522 2.425 0 40 HEAB C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c1cccs1 12786704 DRBAUQFPKVEDHV-HZSPNIEDSA-N 402.538 2.138 0 40 HEAB CCOC(=O)c1c(NC(=O)CN(CC(N)=O)CC(C)C)sc2c1CC[C@@H](C)C2 12918814 YJGPQDYSWHXUPW-CYBMUJFWSA-N 409.552 2.431 0 40 HEAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)Nc1ccc2[nH]c(=O)[nH]c2c1 14129109 PYHHFWNLGCPSNV-JTQLQIEISA-N 406.493 2.029 0 40 HEAB CS(=O)(=O)NCCc1ccc(C(=O)COC(=O)c2ccc3ncsc3c2)s1 16757812 DVNIQUKWTQZBST-UHFFFAOYSA-N 424.525 2.489 0 40 HEAB Cc1cc(O)n2nc([C@@H]3CCCN3C(=O)[C@@H](C)n3ncc4ccccc4c3=O)cc2n1 19116805 WUVIHPIPOFZJDH-KDOFPFPSSA-N 418.457 2.378 0 40 HEAB CC(C)NC(=O)[C@@H]1CN(C(=O)c2ccccc2)C[C@H]1c1ccnc(N2CCCC2)n1 19449980 IWVWIIWMIMONDJ-RTBURBONSA-N 407.518 2.457 0 40 HEAB COc1ccc(CN2CCc3c([nH]c([C@H]4CCN(C(=O)[C@@H]5C[C@@H]5C)C4)nc3=O)C2)cc1 19462758 NXFGXNINQRZKCK-RIFZZMRRSA-N 422.529 2.309 0 40 HEAB C[C@@H](C(=O)NCCc1nc(C(C)(C)C)cs1)N1C(=O)c2ccccc2S1(=O)=O 19659350 XGIIPTKHJVAECK-LBPRGKRZSA-N 421.544 2.333 0 40 HEAB CCCN1CCC2(CC1)NC(=O)N(C1CCN(C(=O)C3CCCCC3)CC1)C2=O 19699343 AQXWFPZGBZHCRE-UHFFFAOYSA-N 404.555 2.354 0 40 HEAB O=C(NC1CCN(Cc2ccccn2)CC1)[C@@H](c1ccc(F)cc1)N1CCOCC1 19717105 YRLZMAKTPGJMOM-JOCHJYFZSA-N 412.509 2.375 0 40 HEAB COC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20007392 AHMNVLPPJIYQQI-FUHWJXTLSA-N 420.531 2.044 0 40 HEAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)N1CCN(CC)CC1 20028749 SVCICTNIEJTBNL-CQSZACIVSA-N 402.495 2.318 0 40 HEAB COc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(CCNS(C)(=O)=O)cc2)cc1 32841063 YJJSDMYLGDQOCS-CQSZACIVSA-N 405.472 2.215 0 40 HEAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)CCCn1cnc2c(C)cccc2c1=O 32845735 GUWDWQFVYWGHOP-LJQANCHMSA-N 407.470 2.386 0 40 HEAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(F)c(S(N)(=O)=O)c2)CC1 32916104 JYPNMBUNICDWKG-UHFFFAOYSA-N 411.886 2.397 0 40 HEAB COc1ccc(CC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1OC 36476287 FENHLMVTENPBOZ-UHFFFAOYSA-N 415.465 2.168 0 40 HEAB COc1cc2cc(C(=O)N[C@H](C)C(=O)Nc3nccs3)n(C)c2c(OC)c1OC 36569485 MAQANKNTAHMUFM-SNVBAGLBSA-N 418.475 2.418 0 40 HEAB CCN(CC(=O)NCc1ccc(OC)cc1)S(=O)(=O)c1cc(F)ccc1OC 39986317 JYFRXBWCGIDMOI-UHFFFAOYSA-N 410.467 2.170 0 40 HEAB O=C(Cn1cc(Br)ccc1=O)N[C@@H]1CCCN(Cc2ccccc2)C1 48300027 PTNJPCIQRHHZPL-QGZVFWFLSA-N 404.308 2.392 0 40 HEAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)N3CCCCC3)c2=O)c1 57426869 PUYKSCWRBXGCMZ-UHFFFAOYSA-N 413.499 2.294 0 40 HEAB CCOC(=O)[C@H]1CCCN(S(=O)(=O)NCc2ccnc(Oc3ccccc3)c2)C1 58004745 URSXVKOJLGKOJQ-KRWDZBQOSA-N 419.503 2.483 0 40 HEAB Cc1cc(=O)oc2cc(NC(=O)NCCCN3CCC[C@H]3C(=O)N(C)C)ccc12 58394082 OTJBENCGCFBFSF-KRWDZBQOSA-N 400.479 2.166 0 40 HEAB COCCCN1C(=O)CCc2c(C)nc(CN(C)C(=O)Cc3cccc(F)c3)nc21 72370970 WJCDPWZWASBVFA-UHFFFAOYSA-N 414.481 2.441 0 40 HEAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C(=O)NCCc1c[nH]c2ccccc12 72406009 IZYPPRKHDCCSCC-MRXNPFEDSA-N 400.504 2.313 0 40 HEAB CCOC(=O)/C=c1/[nH]c(=O)/c(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)s1 105739583 UDPXFKJNMBQONM-AXPXABNXSA-N 417.490 2.462 0 40 HEAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CC3)cc2C)cc1 223056087 AQKWYACXNKLEKF-UHFFFAOYSA-N 418.471 2.240 0 40 HEAB Cn1c(=O)sc2cc(NC(=O)CN(Cc3ccccc3)S(C)(=O)=O)ccc21 225069914 GZPQXTDNEGVTIX-UHFFFAOYSA-N 405.501 2.000 0 40 HEAB COC(=O)COc1ccc(S(=O)(=O)NCCc2ccco2)cc1Br 226686386 WCCWFSNISFOPFH-UHFFFAOYSA-N 418.265 2.115 0 40 HEAB CC(C)CCNC(=O)c1nnc2n1CC1(CCN(C(=O)c3ccco3)CC1)COC2 306144770 ZOCLDMBKMHUKTK-UHFFFAOYSA-N 415.494 2.100 0 40 HEAB O=C(COC(=O)[C@H]1[C@H]2C(=O)O[C@H]3C[C@H]1C[C@@H]32)c1ccc(OC(=O)c2ccco2)cc1 408651980 CTIHZYDSVRETOF-CMHSOIDYSA-N 410.378 2.422 0 40 HEAB COc1ccc(OC)c(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)c1 409215236 VWHNKZXGDPZTGF-CIKBWMHTSA-N 406.460 2.035 0 40 HEAB CN(C1CN(c2ccc(C3CC3)nn2)C1)S(=O)(=O)c1ccc(-n2cccn2)cc1 1888922036 QNMKHOTTZNVMQN-UHFFFAOYSA-N 410.503 2.049 0 40 HEAB Cc1nc(N2CCN(c3cncc(-c4cnn(C)c4)n3)CC2)cc(C(F)(F)F)n1 2087143969 QOHKLTHQVFIPRH-UHFFFAOYSA-N 404.400 2.321 0 40 HEAB COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 942837 HJDRIMRDLVGUBH-UHFFFAOYSA-N 414.443 2.304 0 40 HEAB CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)N3C[C@@H](C)O[C@H](C)C3)cc2C1=O 3471747 MIWCQUVPZAHHGJ-HUUCEWRRSA-N 416.474 2.121 0 40 HEAB CCOCCn1c(=O)c2c(nc3n(-c4cccc(Cl)c4C)c(C)cn23)n(C)c1=O 4250677 NMWHMMWZECQGSC-UHFFFAOYSA-N 415.881 2.445 0 40 HEAB O=C(CN1C(=O)c2ccccc2C1=O)O[C@@H](C(=O)NC1CCCC1)c1ccncc1 4922439 CDDVIPFBPSLLCV-LJQANCHMSA-N 407.426 2.021 0 40 HEAB Cc1ccc(Cn2c(=O)c3c(nc4n3CCCN4Cc3ccco3)n(C)c2=O)cc1 5459883 YLXSAXZNYFGFDG-UHFFFAOYSA-N 405.458 2.257 0 40 HEAB C[C@H]1CCCC[C@H]1NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 7007840 YVWIKFMSKNSJDV-XJKSGUPXSA-N 416.927 2.199 0 40 HEAB COC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1cc(-c2ccccc2)[nH]n1 7029057 SVTQPZYHVCMLIK-SFHVURJKSA-N 407.426 2.134 0 40 HEAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 7473403 IFVZXWHEWXLZCS-DMPWYTOCSA-N 415.490 2.176 0 40 HEAB COc1ccccc1/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 7758933 PZACGWJETBBZDX-MDZDMXLPSA-N 402.472 2.368 0 40 HEAB Cc1cccc(C)c1NC(=O)CNc1cccc(S(=O)(=O)N2CCOCC2)c1 7956159 UEVCGXAKGYKFPG-UHFFFAOYSA-N 403.504 2.375 0 40 HEAB CC[C@H](C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)OC 8345797 MIGSWGMUYBVDTN-YJBOKZPZSA-N 410.536 2.100 0 40 HEAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(-c3ccoc3C)o1)n2C 8723954 WCWPUHBMEYCGSG-UHFFFAOYSA-N 416.463 2.467 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2cccn2C)NC(=O)N[C@H]1c1ccc(OC)cc1 8773530 PQRSDEZJYYOBIH-SFHVURJKSA-N 413.430 2.062 0 40 HEAB O=C(CN1CCN(c2ccccn2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 8848712 FNPYBPSHLBNZKJ-LJQANCHMSA-N 408.502 2.339 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1 8953408 VIMALJNKMQNROC-ZDUSSCGKSA-N 422.441 2.385 0 40 HEAB CCOc1ccc(N2C[C@@H](C(=O)NCc3nnnn3-c3ccc(C)cc3)CC2=O)cc1 9570628 PXLBAVMVRUKDHC-INIZCTEOSA-N 420.473 2.039 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]23)c1 11852659 HOQIPUDMWKGZOK-CWIFOLKKSA-N 409.435 2.039 0 40 HEAB Cc1ccc2cc(C)c3nn(CCNC(=O)C[C@@H]4CC(C)(C)OC4=O)c(=O)n3c2c1 12146429 ZUPCMNBJIKBIGU-MRXNPFEDSA-N 410.474 2.114 0 40 HEAB COc1cc2oc(=O)c(CC(=O)N3CCN(c4ccccn4)CC3)c(C)c2cc1OC 12321182 CDWCJTHSBQWFHD-UHFFFAOYSA-N 423.469 2.405 0 40 HEAB CCOC(=O)C(NC(=O)CSc1ccc(Br)cc1C)C(=O)OCC 12824274 HPQWAYUHRMIKFW-UHFFFAOYSA-N 418.309 2.461 0 40 HEAB O=C(/C=C/c1nc2ccccc2o1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12948363 BWGZXSVMLXTZCZ-SQUSKLHYSA-N 419.437 2.352 0 40 HEAB CC[C@H](C)[C@H](NC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)C(=O)OC 13574683 FDOXCNUMFNGWLF-ZBEGNZNMSA-N 424.479 2.493 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c1 14170003 IYBQRHKSQPVSJL-UHFFFAOYSA-N 423.466 2.381 0 40 HEAB COc1cccc(CNC(=O)CCc2csc(NC(=O)c3ccc(=O)[nH]c3)n2)c1 16851305 NXFDGGOUHJVDNJ-UHFFFAOYSA-N 412.471 2.341 0 40 HEAB O=C(N[C@H]1CCCOC1)c1cc(C2CCN(S(=O)(=O)c3ccccc3)CC2)no1 19373610 VCTWUUOTYHZYHE-INIZCTEOSA-N 419.503 2.152 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)N1CCC(c2nnc3n2CCCCC3)CC1 19592518 VMDNPMMNHBVKAF-UHFFFAOYSA-N 424.548 2.421 0 40 HEAB COCCNC(=O)c1sc2ncccc2c1[C@H]1CCN(C(=O)c2cnn(C)c2)C1 19704090 GBEYCPDBGDTHOQ-ZDUSSCGKSA-N 413.503 2.036 0 40 HEAB Cc1cnc(C(=O)N2CCCC[C@H]2C2CCN(C(=O)c3cncnc3C)CC2)cn1 19746999 QKYYLDQGBWVESP-FQEVSTJZSA-N 408.506 2.431 0 40 HEAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1cccnc1-n1cccn1)C2=O 23171317 HFUNDVZAXFTLGB-SZNDQCEHSA-N 410.478 2.343 0 40 HEAB O=C(c1ccco1)N1CCN(C[C@H](O)COc2ccc(Br)cc2)CC1 23702738 UXRJPJQVDRXLGK-HNNXBMFYSA-N 409.280 2.240 0 40 HEAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NCC2(N3CCOCC3)CCCCC2)c1 25561553 VZOGNESYBLGVKA-UHFFFAOYSA-N 416.522 2.368 0 40 HEAB NC(=O)COc1ccc(CNC[C@H](c2ccccc2Cl)N2CCOCC2)cc1 27218013 VQMZDRKEJZRWEI-HXUWFJFHSA-N 403.910 2.367 0 40 HEAB CCc1ccc(OC)c(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 27822992 QFDQPUFEVVYIEP-UHFFFAOYSA-N 418.515 2.493 0 40 HEAB CN(Cc1nc(-c2cccs2)no1)C(=O)CN(C)S(=O)(=O)c1ccccc1 28188960 SZBVJYGPATTYHS-UHFFFAOYSA-N 406.489 2.077 0 40 HEAB CN(C)C(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1 31604239 DXBBRDHPBHXWQY-QGZVFWFLSA-N 415.515 2.428 0 40 HEAB CCN(C(=O)[C@@H](C)Nc1c(C)nn(-c2ccccc2)c1C)[C@H]1CCS(=O)(=O)C1 32900819 ZWOOANNUXGAYDJ-QAPCUYQASA-N 404.536 2.325 0 40 HEAB CC(=O)Nc1cccc(NC(=O)C[C@H]2N=C(O)N(Cc3ccc4c(c3)OCO4)C2=O)c1 36593920 YDQBEBBNNWOZDV-MRXNPFEDSA-N 424.413 2.027 0 40 HEAB COc1ccc(C)cc1NC(=O)CNC(=O)CS[C@@H](C)C(=O)Nc1cc(C)on1 40056906 AYYSAWBVIIULDK-ZDUSSCGKSA-N 420.491 2.115 0 40 HEAB CCc1nn2c(=O)cc(CN3CCC(C(=O)Nc4cc(C)ccn4)CC3)nc2s1 40149594 LCMHRTFPYNBRRS-UHFFFAOYSA-N 412.519 2.268 0 40 HEAB CCSc1n[nH]c(-n2ccc3nc4ncnn4c(-c4ccccc4OC)c3c2=O)n1 40398219 UFGCRAHPDKLYNI-UHFFFAOYSA-N 420.458 2.334 0 40 HEAB O=C(NCC1CCN(c2ncccn2)CC1)C(=O)Nc1cccc(C(F)(F)F)c1 43941507 UJZIHPYHZBTVCQ-UHFFFAOYSA-N 407.396 2.467 0 40 HEAB COC(=O)c1sc(S(=O)(=O)N2CCOc3ccccc32)c(C(=O)OC)c1C 48302150 KDPQNEJFWFSQTG-UHFFFAOYSA-N 411.457 2.217 0 40 HEAB CC(C)CCNC(=O)CSc1nnc2c(=O)n(Cc3ccc(F)cc3)ccn12 48987584 WFKXAXDVNSRTTC-UHFFFAOYSA-N 403.483 2.333 0 40 HEAB COc1ccc(CNCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC 57341695 HCSCRQNXRMJXAR-UHFFFAOYSA-N 410.474 2.230 0 40 HEAB O=C(CN1CCN(c2ccccc2O)CC1)Nc1cc(Cl)ccc1-n1cncn1 58170498 FGZRHQHCKZMFLL-UHFFFAOYSA-N 412.881 2.387 0 40 HEAB O=C(Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)N1CCCC1 67255328 RZDJZPHIHYPBDF-UHFFFAOYSA-N 403.895 2.459 0 40 HEAB COc1ccccc1[C@@H](c1nnnn1Cc1ccccc1)N1CCC(C(N)=O)CC1 95232850 BTBMIAIDNZKSDO-FQEVSTJZSA-N 406.490 2.017 0 40 HEAB C[C@@H](CC(=O)O)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 95955760 XHGNVPLRQMVULN-LBPRGKRZSA-N 402.900 2.498 0 40 HEAB O=C(c1nnn2c1CO[C@@H](c1ccc(Cl)cc1)C2)N1CCC2(CC1)OCCO2 97096462 CZVFZTLWOICXLC-MRXNPFEDSA-N 404.854 2.182 0 40 HEAB Cc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1Cl 102539782 SSSQEOHCCBZFOS-GNTOHDJUSA-N 404.850 2.161 0 40 HEAB COc1cc(CNC(=O)c2ccc(C)c(N(C)S(C)(=O)=O)c2)cc(OC)c1OC 222461091 DYEZFSUHQDKFKH-UHFFFAOYSA-N 422.503 2.347 0 40 HEAB Cc1cc(S(=O)(=O)NCc2ccc3c(c2)OCCO3)ccc1N1CCCC1=O 223885470 IFJQVDKLLUNSKW-UHFFFAOYSA-N 402.472 2.372 0 40 HEAB Cc1ccc(C(=O)NCCN2CCCC2=O)cc1N(C)S(=O)(=O)c1ccccc1 224302582 JDQWLHHDGUKJRK-UHFFFAOYSA-N 415.515 2.172 0 40 HEAB Cc1ccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3ccc(C)cc3O2)c(C)c1 224488206 AZWQZTDKCOFJTR-HXUWFJFHSA-N 418.515 2.334 0 40 HEAB C[C@H]1C[C@H](C)CN(c2cc(Cl)nc(NC(=S)NCCN3CCOCC3)n2)C1 225906016 ZMYINOLQOOAOJW-KBPBESRZSA-N 412.991 2.231 0 40 HEAB O=C(O)[C@]1(CO)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1 242498709 HPMRDBQAMUUMCI-ZMSDIMECSA-N 411.273 2.452 0 40 HEAB Cc1cc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCOCC3)C2)on1 257324247 WNUYVYWFVJRWEV-HKUYNNGSSA-N 413.474 2.142 0 40 HEAB CC(C)Cc1nnc(NC(=O)CCC(=O)N[C@H]2CCN(c3ccccn3)C2)s1 512696451 YUNKCYJNUHQMPC-AWEZNQCLSA-N 402.524 2.245 0 40 HEAB CN1CCN(c2ncccc2CNC(=O)N2CCO[C@@H](CCc3ccccc3)C2)CC1 543474907 JFCRCTYFUWBCGK-QFIPXVFZSA-N 423.561 2.377 0 40 HEAB CN(C)CCN1C[C@@H](C(=O)Nc2c(O)cc(Br)cc2Cl)CC1=O 569643247 LSZLPZCJFFOWTL-VIFPVBQESA-N 404.692 2.157 0 40 HEAB Cc1ccc(C(=O)NC[C@@H]2Cc3c(nn(C)c3C(=O)NCc3ccccc3)CO2)o1 1614940652 IADPICQWSJYXJL-INIZCTEOSA-N 408.458 2.123 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@H](O)c2ccc(-c3ccco3)o2)cc1 1775965895 OGGWWIITBTYAGJ-HNNXBMFYSA-N 404.444 2.253 0 40 HEAB O=C(O)[C@@H]1C[C@H](Br)[C@@H](Br)C[C@H]1C(=O)NCc1cccnc1 708399 YEIZWXHGDGESIO-WYUUTHIRSA-N 420.101 2.336 0 40 HEAB NS(=O)(=O)c1ccc2nc(NC(=O)c3cncc(Br)c3)sc2c1 1917468 DOCLGFXTVHIUIO-UHFFFAOYSA-N 413.278 2.354 0 40 HEAB COC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 2251285 QJYKSDGDVKZCRK-QLJPJBMISA-N 404.444 2.442 0 40 HEAB O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)NCCN1C(=O)CSC1=O 2631736 GXAOWWYVHVYBSW-UHFFFAOYSA-N 415.471 2.015 0 40 HEAB Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)o1 3334530 ICJSKRULUSOKGY-UHFFFAOYSA-N 413.293 2.497 0 40 HEAB Cc1cccc2cc(CN(CCN(C)C)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c12 4133478 ZGBOOLNXGGDBQB-SFHVURJKSA-N 402.564 2.254 0 40 HEAB COc1ccc(C(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(OC)c1 4505850 JVDLVNGYSMFGTJ-UHFFFAOYSA-N 402.422 2.349 0 40 HEAB CCc1ccccc1-n1c(C)c(C)n2c3c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c3nc12 4912145 DXCFCQDXMXUODY-AWEZNQCLSA-N 407.474 2.468 0 40 HEAB CCc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccco3)c(=O)[nH]2)cc1 4959687 YNVIKOUICGKNSB-UHFFFAOYSA-N 413.459 2.491 0 40 HEAB CCC(=O)N1CCc2cc(S(=O)(=O)NC[C@H]3COc4ccccc4O3)ccc21 4969190 RITUQPJJRDCIAL-HNNXBMFYSA-N 402.472 2.104 0 40 HEAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccccc1 6237808 ZRDPWRRRZUNYOL-ZPBCLNFZSA-N 420.490 2.417 0 40 HEAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccc(OC)c(OC)c3)no2)cc1 6677988 ZVJKFJUUSHZTKS-UHFFFAOYSA-N 405.432 2.241 0 40 HEAB COC(=O)c1ccccc1NC(=O)CNc1cccc(S(=O)(=O)N2CCCC2)c1 7956777 YSUGVSCSTKKREJ-UHFFFAOYSA-N 417.487 2.308 0 40 HEAB COC(=O)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1 8277265 RTUVVYMMNYQRCI-IBGZPJMESA-N 411.433 2.327 0 40 HEAB O=C(NCc1ccccc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C2(O)CCCC2)nn1 8299734 NLBYNTMTPJRQBU-ZCNNSNEGSA-N 409.534 2.067 0 40 HEAB biogenic,in-vitro C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2 9448534 GVSYIEKNFOGQHA-DGCLKSJQSA-N 405.476 2.292 0 40 HEAB Cc1ccc(-c2nnc3n(Cc4ccc(F)cc4)c4c(=O)[nH]c(=O)n(C)c4n23)cc1 10965876 IKVHCSJCOHCYND-UHFFFAOYSA-N 404.405 2.234 0 40 HEAB COc1ccc(OCC(=O)NCc2c3c(c(OC)c4c2OCO4)CN(C)CC3)cc1 12897901 KUOLBZKWSSLNGT-UHFFFAOYSA-N 414.458 2.116 0 40 HEAB biogenic Cc1cnc(C(=O)N2CCC[C@H]2CN2Cc3ccccc3OC[C@H]2CN(C)C)cn1 19238883 XISZDQYKCTYDHA-VQTJNVASSA-N 409.534 2.214 0 40 HEAB C[C@H](NC(=O)Cn1cc(C(=O)NC2CCCC2)ccc1=O)c1nc2ccccc2[nH]1 19746311 GUGPOZFULJFZBB-AWEZNQCLSA-N 407.474 2.274 0 40 HEAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)c(F)c1 20457561 SUWVJQPLEJKIKX-UHFFFAOYSA-N 423.441 2.496 0 40 HEAB Cn1cnnc1Sc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1 22903638 MKMQTVFBXCTAII-UHFFFAOYSA-N 417.472 2.212 0 40 HEAB COc1ccc(NC(=O)c2c3c(nn2[C@H]2CCS(=O)(=O)C2)CCC3)cc1OC 23136982 VUEUEGDICJHCIL-ZDUSSCGKSA-N 405.476 2.001 0 40 HEAB COc1ccc(S(=O)(=O)N(C)[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1OC 24839492 JMXDCVBFSUEFSE-CYBMUJFWSA-N 413.517 2.489 0 40 HEAB CCc1nc(N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)c2c(n1)c(C)nn2C 28557597 JGHOCENKQGXRQN-UHFFFAOYSA-N 424.505 2.214 0 40 HEAB O=C(CN1CCOCC1)N1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)CC1 28939338 WJOLSJQOLBWXQS-UHFFFAOYSA-N 424.545 2.053 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c1 35686138 DTFMAJGTECLGTR-MRXNPFEDSA-N 404.444 2.159 0 40 HEAB C[C@@]1(C(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)CC1(Cl)Cl 36264391 CWCKIAGTPQIPER-AWEZNQCLSA-N 413.273 2.382 0 40 HEAB O=C(c1cnn(-c2ccccc2)n1)N1CCN(c2ccc(-c3ccco3)nn2)CC1 36700535 PUZYMWJKCAEASE-UHFFFAOYSA-N 401.430 2.280 0 40 HEAB CCn1c(=O)[nH]c2cc(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)ccc2c1=O 48399610 OATRWAZEIFFYCU-UHFFFAOYSA-N 403.442 2.168 0 40 HEAB CCCNC(=O)Cn1c(=O)n(Cc2ccc(OCC)cc2)c(=O)c2sccc21 57428126 MNBOCGKNANDTAD-UHFFFAOYSA-N 401.488 2.198 0 40 HEAB Cc1sc2ncnc(N[C@@H](C)C(=O)N3CCN(CCN4CCCC4)CC3)c2c1C 57470742 WFXBDGAHJRSWDP-INIZCTEOSA-N 416.595 2.349 0 40 HEAB Cc1nn(C)c2c1[C@@H](c1c(C)nn([C@@]3(C)CCS(=O)(=O)C3)c1C)SCC(O)=N2 61719276 QMEKPHRXFODZAL-AEFFLSMTSA-N 423.564 2.500 0 40 HEAB Cc1nonc1CN1C(=O)c2cccc(N3CCN(Cc4ccccc4)CC3)c2C1=O 64103480 GRAYXNOEOCOOSQ-UHFFFAOYSA-N 417.469 2.496 0 40 HEAB Cc1cc(C)n(CC(=O)NCc2ccco2)c(=O)c1S(=O)(=O)c1ccccc1 67255186 NJMBRPSBIHKDDS-UHFFFAOYSA-N 400.456 2.207 0 40 HEAB C[C@@H](NC(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)Nc1ccc2c(c1)OCO2 71328828 DMVXYOJIGMVVLU-CQSZACIVSA-N 414.437 2.413 0 40 HEAB CC(C)(C)c1noc(-c2ccccc2C(=O)N2CCC(NS(C)(=O)=O)CC2)n1 72232412 ONMSLFHPWQERJQ-UHFFFAOYSA-N 406.508 2.188 0 40 HEAB COc1ccccc1N1CCN(C[C@@H](CC(=O)Nc2cccc(O)c2)C(=O)O)CC1 72405154 LUNIWUULECKQHT-MRXNPFEDSA-N 413.474 2.252 0 40 HEAB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccc2c(c1)CCS2(=O)=O 79097641 UWAGZHRSRMDJGM-OAQYLSRUSA-N 414.527 2.016 0 40 HEAB CCN(C[C@H](O)COc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccc(C)cc1 95117082 ZAFRVEMPSVMPFC-SFHVURJKSA-N 406.504 2.404 0 40 HEAB O=C(CCc1ccncc1)N1CCN([C@@H]2CCCN(Cc3ccccc3)C2=O)CC1 96001420 QQSPMSFESOHJJI-JOCHJYFZSA-N 406.530 2.350 0 40 HEAB COCCCNC(=S)Nc1nc(N2CCOCC2)cc(N2CCCC[C@@H]2C)n1 225900771 ZOSZBKHNCHUZDY-HNNXBMFYSA-N 408.572 2.015 0 40 HEAB CC(=O)N1[C@@H]2CN(C(=O)Cn3c(=O)n(C)c4ccccc43)[C@@H]3CCCC[C@H]1[C@]3(C)C2 257209218 BPLMPGWXTZYBRC-YLTWVVNKSA-N 410.518 2.121 0 40 HEAB Cc1ccc(CNS(=O)(=O)c2ccc(O[C@H](C)C(=O)N3CCOCC3)cc2)cc1 408592965 LFEFDMUMEMAEGO-QGZVFWFLSA-N 418.515 2.100 0 40 HEAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1cccnc1 408627162 YCTDFYNJUCEDTE-UHFFFAOYSA-N 403.504 2.342 0 40 HEAB O=S(=O)(Cc1csc(N2CCN(c3ncccn3)CC2)n1)c1ccccc1 522715443 LRFPCEJEYVJEJF-UHFFFAOYSA-N 401.517 2.234 0 40 HEAB CN(C)c1ccc(CC(=O)N2CCC3(CC2)CO[C@H](CN2CCC[C@@H](O)C2)C3)cc1 585104579 QNZZBFPVQGNVDE-YADHBBJMSA-N 415.578 2.150 0 40 HEAB CN(C)CCN1C[C@H](c2ccccc2)[C@@]2(CN(C(=O)c3cccs3)CCO2)C1=O 585107436 VVKCEXDPUMMWAE-GCJKJVERSA-N 413.543 2.147 0 40 HEAB O=C(NCc1cccc(-c2cnco2)c1)[C@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F 1640576393 RGWNARKZVAGGIA-UYAOXDASSA-N 423.444 2.301 0 40 HEAB Cc1cn2nc(OCC3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)ccc2n1 1888913793 ZEVNPTBNNBVNMA-IBGZPJMESA-N 408.458 2.495 0 40 HEAB Cn1c(=O)[nH]c(=O)c2c1nc(Sc1ncccn1)n2Cc1ccccc1Cl 1264143 QSUFMQSBGHDZMX-UHFFFAOYSA-N 400.851 2.066 0 40 HEAB COCCNC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1 2648513 OFRJFDHGLIJQQR-UHFFFAOYSA-N 412.895 2.307 0 40 HEAB COC(=O)c1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1 5183110 AAXMHMOIDRUIPX-NSHDSACASA-N 412.471 2.403 0 40 HEAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCCC2)cc1 5294141 UUBCBUGAFOZEMH-MRXNPFEDSA-N 400.504 2.345 0 40 HEAB O=C(COC(=O)CN1CCCCCC1=O)Nc1ccc(Br)cc1F 5540416 XHKMBRRGVLOSOI-UHFFFAOYSA-N 401.232 2.473 0 40 HEAB COP(=O)(CC(=O)[C@H]1OC(C)(C)O[C@@H]1[C@H](O)COCc1ccccc1)OC 5741939 ZCJBSRLDSKBYPZ-DJIMGWMZSA-N 402.380 2.139 0 40 HEAB Cc1cccc(OCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1 6509377 HGXFZJBTHKVBKN-UHFFFAOYSA-N 402.495 2.151 0 40 HEAB O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)N[C@H]1CCCc2ccccc21 7045904 GRVVIBKLXCAXFJ-BBRMVZONSA-N 421.544 2.333 0 40 HEAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(-n2cncn2)cc1 7987693 SZEVMYYRLDVZCQ-UHFFFAOYSA-N 407.430 2.139 0 40 HEAB CCOCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cc(C)cc(C)c2)n(C)c1=O 8653977 XTRHLFBGOBEUJT-INIZCTEOSA-N 411.506 2.338 0 40 HEAB COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)NC(=O)N(Cc2ccccc2)C1=O 9306871 PWFRVMSAOAAEIM-GOSISDBHSA-N 407.348 2.436 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NCCc1ccc2c(c1)OCCO2 9778291 DWBLCZVXTCGICN-SFHVURJKSA-N 424.544 2.181 0 40 HEAB CCN1CCOc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2C1=O 9828208 RTILRKFODSZDCJ-UHFFFAOYSA-N 404.444 2.113 0 40 HEAB COc1cn(CC(=O)NCc2ccco2)c(CSc2nc(C)cc(C)n2)cc1=O 10255014 ZUSLOMYWHZNFPK-UHFFFAOYSA-N 414.487 2.465 0 40 HEAB C[C@H]1Cc2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2N1S(C)(=O)=O 10324464 IGTBJHQMZHXFPY-HNNXBMFYSA-N 417.506 2.499 0 40 HEAB CC1CCN(CCCNC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)CC1 10540763 SJMAMGNRTPOFNI-UHFFFAOYSA-N 419.950 2.483 0 40 HEAB C=CCCC(=O)N1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1 11912819 OFNJTUZCNUMNGK-UHFFFAOYSA-N 404.470 2.493 0 40 HEAB Cn1ccnc1CN1CCC(c2nc(-c3ccccn3)ncc2S(C)(=O)=O)CC1 12119416 YJDDQQIWUHCQAM-UHFFFAOYSA-N 412.519 2.055 0 40 HEAB CCc1cc(CC)n(-c2nc3c(c(=O)n(Cc4ccccc4C)c(=O)n3C)n2C)n1 12232110 NWCWJBSKWJPJQM-UHFFFAOYSA-N 406.490 2.101 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)CCc3c(C)nc4ncnn4c3C)CC2)c(F)c1 12554469 YZBMULGOSDWXDR-UHFFFAOYSA-N 424.480 2.364 0 40 HEAB CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CCc1nc2ccccc2c(=O)[nH]1 13003300 OPQHHULIWDPEBU-UHFFFAOYSA-N 408.458 2.352 0 40 HEAB Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)CC3(C(=O)O)CCCC3)cc2)c1C 13255924 WCBSTUDAJZCJHB-OQKWZONESA-N 421.475 2.488 0 40 HEAB O=C(c1cc(Br)c[nH]1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 14109784 OAMLYMGAHXAHMQ-UHFFFAOYSA-N 416.272 2.063 0 40 HEAB O=C(COc1cccc(Cl)c1)NCCNC(=O)c1nc(-c2cccs2)no1 15081999 NLJSEVBJPCPTCN-UHFFFAOYSA-N 406.851 2.377 0 40 HEAB CC(=O)Nc1cc2c(cc1NC(=O)Cn1nc(-c3ccccc3)ccc1=O)OCCO2 15936072 JJTYWDANYIFTDG-UHFFFAOYSA-N 420.425 2.279 0 40 HEAB O=S(=O)(c1ccc(NC(=S)NCCc2ccc(F)cc2)cc1)N1CCOCC1 16182879 FLXIVDTVDQXMJJ-UHFFFAOYSA-N 423.535 2.376 0 40 HEAB O=C1[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1cnn(COc2ccc(Br)cc2)c1 17091319 GVJCZPYNNCJCNC-FZKCQIBNSA-N 418.247 2.349 0 40 HEAB O=C(c1ccccc1)[C@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)N1CCn2cnnc2C1 19372456 BWDVXNIHJZZATJ-SFTDATJTSA-N 415.497 2.251 0 40 HEAB Cc1nc([C@@H]2CCCN2C(=O)CN2CCOCC2)ncc1C(=O)Nc1ccccc1 19755557 ABGWNTIBJXLMNI-IBGZPJMESA-N 409.490 2.033 0 40 HEAB COc1cc(NC(=O)Cn2ccn(-c3ccc(C)c(C)c3)c(=O)c2=O)cc(OC)c1 20488898 GZMADFXNNFAAIR-UHFFFAOYSA-N 409.442 2.272 0 40 HEAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1C 20567843 UURKOEGBSXOTPM-UHFFFAOYSA-N 405.476 2.033 0 40 HEAB Cc1ccc(NS(=O)(=O)c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1F 21010326 FGPAAOFNUQJVLV-AWEZNQCLSA-N 401.485 2.108 0 40 HEAB CC(C)CN(C(=O)CN1C(=O)c2cccc3cccc1c23)[C@H]1CCS(=O)(=O)C1 22348668 OYNOBVLURFIJHQ-INIZCTEOSA-N 400.500 2.472 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(F)c(Cl)c1 32087976 JOSDKEBCBKPBGK-GMXABZIVSA-N 419.906 2.319 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cccc(CN2C(=O)CNC2=O)c1 32900996 VGSPOYCEHIDQFD-UHFFFAOYSA-N 417.469 2.471 0 40 HEAB COC(=O)CN1C(=O)N/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O 33765197 JDKUHIHQXBYQME-MHWRWJLKSA-N 410.382 2.030 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)Nc1cccc(F)c1 34857767 DYSPVMLZFAQWAS-UHFFFAOYSA-N 411.886 2.424 0 40 HEAB CSc1cccc(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 36398709 SWYMTFNGUHJYPL-UHFFFAOYSA-N 419.572 2.495 0 40 HEAB Cc1cccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)CC2)c1 37210505 LQCSNDYPZKYDOX-WSTZPKSXSA-N 407.580 2.242 0 40 HEAB O=C(NCCc1c[nH]c2ccccc12)c1cn(C[C@@H]2CCCO2)cc2c(=O)[nH]nc1-2 38670602 PPZRHWTUAVLOLE-HNNXBMFYSA-N 405.458 2.309 0 40 HEAB COc1cc(NC(=O)Cc2ccc(-n3cccn3)cc2)ccc1NS(C)(=O)=O 40108740 YVMKQTIINCMFHI-UHFFFAOYSA-N 400.460 2.434 0 40 HEAB CC(C)c1ccc(SCC(=O)NCCS(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1 40121178 DNTBECGVIJQSEH-IYBDPMFKSA-N 414.593 2.457 0 40 HEAB COC(=O)N1CCC(NC(=O)N[C@H](c2cccc(OC)c2)c2nccn2C)CC1 58166154 CQUJLLJMWHOKNS-QGZVFWFLSA-N 401.467 2.048 0 40 HEAB COC(=O)[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(C)C 58210675 OEOJFSVGHDHMFT-BBRMVZONSA-N 416.927 2.055 0 40 HEAB Cc1ccc(/C=C/S(=O)(=O)N2CCC(C(=O)NCc3nc(C)no3)CC2)cc1 70655635 KBETVZQVMODOMU-FMIVXFBMSA-N 404.492 2.015 0 40 HEAB C[C@H](Cn1nc2c(cc1=O)CCCCC2)NC(=O)CCn1c(=O)oc2ccccc21 72324412 WMRJIEXERHKFRD-OAHLLOKOSA-N 410.474 2.015 0 40 HEAB Cc1cc(Cc2ccc(F)cc2)cc([C@H]2CCCN(C(=O)CN3CCNC(=O)C3)C2)n1 72354259 JQXOUYBMNRZANR-FQEVSTJZSA-N 424.520 2.258 0 40 HEAB COc1ccc(OC)c(CC(=O)N2CCC[C@@H](c3ncccc3S(C)(=O)=O)C2)c1 72394220 XSMQCXDPINTSLK-OAHLLOKOSA-N 418.515 2.451 0 40 HEAB C[C@@H](C(=O)NCc1ccccc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 89478879 RJEVRNHHOPVHMJ-WPNIOXTASA-N 413.543 2.310 0 40 HEAB CCn1cc(NC(=O)N2CCC[C@@H](S(=O)(=O)Nc3ccccc3)C2)ccc1=O 96005097 VEBOROLTYWBFIH-QGZVFWFLSA-N 404.492 2.306 0 40 HEAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@@H]3[C@@H]4[C@H]3[C@@H]3[C@@H]1[C@@]3(COC(c1ccccc1)c1ccccc1)[C@H]42 104283259 QRJSGOUPTNBFBA-HTFUBRANSA-N 413.477 2.372 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCOc1ccccc1)c1ccc(F)c(Cl)c1 223872395 PWPOWYHVOQSDJG-UHFFFAOYSA-N 400.859 2.440 0 40 HEAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1)C(N)=O 245285350 WPEQCBSGGJQIAJ-RCDCFZSISA-N 408.520 2.307 0 40 HEAB COc1ccc(-c2noc([C@H](C)O)c2C(=O)N2CCCN(C(C)=O)CC2)cc1OC 253401562 NGZHKWRVUJZTMD-ZDUSSCGKSA-N 417.462 2.107 0 40 HEAB biogenic,in-vitro COc1cccc(O[C@@H]2C[C@@H](NC(=O)c3cccnc3)[C@H](N3CCCCC3)[C@H]2O)c1 257231076 GFCLDHBCEBMBEU-CZYKHXBRSA-N 411.502 2.255 0 40 HEAB COc1ccc(CN2C[C@@]3(CCN(C(C)=O)C3)Oc3ccccc3S2(=O)=O)cc1 306128764 HJYHMGRMUUCIQR-NRFANRHFSA-N 416.499 2.270 0 40 HEAB Cn1cc(CN2C[C@@H](c3cccnc3)[C@]3(C2)OCCN(Cc2ccccc2)C3=O)cn1 306133914 MZDQKQLFWHTJCB-UPVQGACJSA-N 417.513 2.212 0 40 HEAB COc1ccccc1CNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccco1 408708021 FRPJUKHFGAOMAV-UHFFFAOYSA-N 407.426 2.473 0 40 HEAB COc1cc(/C=C2/NC(=O)N(C)C2=O)c(Br)c(Br)c1O 409196603 WREBEBGBMNSGBN-ZZXKWVIFSA-N 406.030 2.448 0 40 HEAB CCOC(=O)CN1C(=O)S/C(=C/c2cccc(OC)c2O[C@H](C)C(=O)O)C1=O 409233969 IVKNMVMLUAXEPA-SEEODLKFSA-N 409.416 2.147 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCCOC(C)C)C1 409389613 HTIIDUNPQDPCKQ-KRWDZBQOSA-N 412.552 2.336 0 40 HEAB CC(=O)NCCc1ccc(S(=O)(=O)N(Cc2ccccc2)CC(C)(C)O)s1 537183389 BFSGEYJEVRROGQ-UHFFFAOYSA-N 410.561 2.389 0 40 HEAB CN(C)CCN1C[C@@H](c2ccccc2)[C@]2(CN(C(=O)c3ccccc3)CCO2)C1=O 585107557 ZPAIZKYESXDEAY-XUZZJYLKSA-N 407.514 2.085 0 40 HEAB CCn1cc(CN2CC[C@H]3[C@H](CC(=O)N4CCC5(CCOC5)CC4)OC[C@H]3C2)cn1 585109188 COSYTPKAXVXSJW-NJYVYQBISA-N 416.566 2.159 0 40 HEAB O=C(c1ccc2cc[nH]c2c1)N1CCC(Cn2nc(-n3cccn3)ccc2=O)CC1 585502523 VDHQWMCFTDWMGV-UHFFFAOYSA-N 402.458 2.463 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@@H]1Cc2cc(F)ccc2O1 607009923 VRKOOZSWFHHJRS-KRWDZBQOSA-N 414.418 2.359 0 40 HEAB NC(=O)[C@]1(O)CCN(C(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccc(F)cc23)C1 671812597 OTOOQJRVRWWWKQ-QFIPXVFZSA-N 413.424 2.494 0 40 HEAB FC(F)(F)c1cnc(N2CCN(c3nc[nH]n3)CC2)c(I)c1 1642877347 DAVAJAWCPKZKKQ-UHFFFAOYSA-N 424.168 2.150 0 40 HEAB COc1nccnc1N(C)CC1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 1775975642 LNLMKFDESBIYJR-UHFFFAOYSA-N 422.415 2.295 0 40 HEAB Cn1cc(S(=O)(=O)N2CC[C@H](COc3ccc(-c4cccc(F)c4)nn3)C2)cn1 1888920850 VIGJIBXUWOVMSH-AWEZNQCLSA-N 417.466 2.106 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)CNC(=O)c1ccc(Br)o1 3355366 ZHRVQHFKRCGWEQ-NSHDSACASA-N 421.247 2.293 0 40 HEAB Cc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NC[C@H]3CCCO3)cc2c1 4133418 HMEFVVQJAMTBEX-GOSISDBHSA-N 402.564 2.254 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@H]21)Nc1ccccc1F 4483987 IXXYABAZZBPDFU-CVEARBPZSA-N 403.320 2.036 0 40 HEAB COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NC3CCCC3)c(=O)[nH]c2c1 4591388 VONJDXLFBYZZBU-UHFFFAOYSA-N 401.463 2.096 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1cccc(C)c1O 4923674 PBXLLTJREWPRMS-UHFFFAOYSA-N 406.460 2.055 0 40 HEAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c(C)c1 4937527 WXQMBXSZDJKOOJ-UHFFFAOYSA-N 416.499 2.487 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2c(C)noc2C)ccc1C 5198134 YGMXEOKMAKPAMQ-UHFFFAOYSA-N 423.491 2.426 0 40 HEAB COc1ccccc1NC(=O)[C@H](C)OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O 5327351 KKCDOBXJZLSPPF-KKUMJFAQSA-N 402.447 2.131 0 40 HEAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1C[C@H](C)O[C@@H](C)C1 5786040 RIOMYFYSQXVYPC-DEYYWGMASA-N 410.898 2.273 0 40 HEAB COc1ccc(CC(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1OC 6424327 GGWFSVIIXJXPGD-ZDUSSCGKSA-N 401.415 2.223 0 40 HEAB O=C(NC1=NCCS1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 8133087 VDYIIJKWPQELKU-UHFFFAOYSA-N 401.513 2.266 0 40 HEAB CC(=O)Nc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(F)c(F)c3)C2=O)cc1 8756951 OSZDWBOILOAFBV-HXUWFJFHSA-N 416.384 2.329 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(-n2cncn2)cc1 8862405 JTOGNISYYNDTIL-UHFFFAOYSA-N 421.442 2.110 0 40 HEAB O=C(Nc1nnc(SCCC2OCCO2)s1)[C@H]1CC(=O)N(c2ccccc2)C1 8904004 UVIPVPPAEXOZEQ-LBPRGKRZSA-N 420.516 2.385 0 40 HEAB O=S(=O)(NCc1nnnn1-c1ccc(F)cc1)c1cccc(C(F)(F)F)c1 9571282 BXCMTIKSTATFKP-UHFFFAOYSA-N 401.345 2.299 0 40 HEAB Cc1ccc(N2C(=O)CC[C@H](C(=O)OCC(=O)NC(N)=O)[C@@H]2c2cccs2)cc1 9603180 YHMXNVAQOJRWIT-KBXCAEBGSA-N 415.471 2.279 0 40 HEAB CC(=O)N1Cc2ccccc2O[C@]2(CCCN(C(=O)c3nn(C)cc3Cl)C2)C1 12087184 IEKRYBBAJJTHHY-FQEVSTJZSA-N 402.882 2.489 0 40 HEAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CCOc2ccc(Cl)cc2)C1=O 12812607 LECZZNXTKHEYEK-LJQANCHMSA-N 412.837 2.162 0 40 HEAB COc1ccc(C(=O)NCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1OC 12993502 SBCTZDHUKXQCIW-CYBMUJFWSA-N 400.431 2.082 0 40 HEAB O=c1c2nnn(-c3ccc(F)cc3)c2ncn1Cc1nc(-c2ccc(F)cc2)no1 16843388 BRQPOJQUDWBXCI-UHFFFAOYSA-N 407.340 2.354 0 40 HEAB C[C@H]1C[C@H]1C(=O)N1CCC(N2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)CC1 19699468 GKJXCGGXJQJDDX-FXAWDEMLSA-N 424.545 2.220 0 40 HEAB CNc1nc([C@@H]2CCCN(C(=O)c3scnc3C)C2)nc2c1CN(C(C)=O)CC2 19710467 KDLNFRYOHSUCHH-CQSZACIVSA-N 414.535 2.208 0 40 HEAB COc1cc2cc(C(=O)N3CC[C@H](c4ncc(C(N)=O)c(C)n4)C3)n(C)c2cc1OC 19757448 YKODQQIULHTLQK-ZDUSSCGKSA-N 423.473 2.023 0 40 HEAB COc1ccccc1C(=O)NCCNC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 20731599 QNPSOIWIPRTYLV-CQSZACIVSA-N 415.877 2.248 0 40 HEAB CN(C)S(=O)(=O)c1cccc(COC(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)c1 21131154 BLNGHECMNNZWOD-OAHLLOKOSA-N 420.462 2.172 0 40 HEAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)NCc3ccccc3Cl)CC2)C1 22932106 ZKHSKWJPYFLENN-ROUUACIJSA-N 420.985 2.078 0 40 HEAB O=C(NCCCN1CCOCC1)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O 22998131 NQNGHRLZQKXVRC-UHFFFAOYSA-N 424.476 2.036 0 40 HEAB O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccc(F)cc1Br 23895126 KCRHTLWKAZGPRF-UHFFFAOYSA-N 422.302 2.320 0 40 HEAB O=C(NC[C@@H]1CCOC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 40089188 MKLDYECWQSCMGS-ZDUSSCGKSA-N 420.453 2.259 0 40 HEAB O=C(COc1ccc(NC(=O)Cn2cccn2)cc1)Nc1ccc2c(c1)OCCO2 40135331 RTNGJUIARIBZFK-UHFFFAOYSA-N 408.414 2.311 0 40 HEAB CC(=O)NC1=NN(C(C)=O)[C@](Cn2c(=O)oc3ccccc32)(c2ccccc2)S1 40487569 BPMXDAFYGWNSKX-FQEVSTJZSA-N 410.455 2.450 0 40 HEAB CC(C)c1ccc(NC(=O)C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1 42073424 SUIDWYGGSJLQDT-UHFFFAOYSA-N 403.504 2.315 0 40 HEAB O=C(NCCS(=O)(=O)Cc1ccccc1)NC[C@H](c1ccco1)N1CCCC1 43167873 DQHLSWBCGRFSAX-GOSISDBHSA-N 405.520 2.331 0 40 HEAB O=C(Cn1c(=O)nc2n1C(=O)N(c1ccccc1)C2)NCc1ccc(F)cc1Cl 44893746 RYZLYNOECJARRE-UHFFFAOYSA-N 415.812 2.142 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN[C@@H](C)c1ccccc1 57851659 KLJWWEXWEOCRNI-KRWDZBQOSA-N 417.531 2.305 0 40 HEAB Cc1cc(C)c(S(=O)(=O)NCC(=O)N2CCN(c3ccccc3)CC2)c(C)c1 69149188 ACCRARAPFSVPFB-UHFFFAOYSA-N 401.532 2.239 0 40 HEAB O=C(NC[C@H]1COCCO1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 84335388 NQSNTHRLCBVDOG-NSHDSACASA-N 400.275 2.194 0 40 HEAB COc1ccc(C(=O)NC[C@@H](C)C(=O)OC(C)C)nc1I 95444492 GLWRSXBHFOSAJJ-SECBINFHSA-N 406.220 2.012 0 40 HEAB Cn1cc(-c2nc3c(c(NC4CC4)n2)CN(S(=O)(=O)Cc2ccccc2)CC3)cn1 96254211 YWGKYNDTPQGBJX-UHFFFAOYSA-N 424.530 2.340 0 40 HEAB CCN1C(=O)[C@@H](NC(=O)C(=O)NCCc2c[nH]c3ccc(OC)cc23)c2ccccc21 101435724 YOXDEMBGDJDLIQ-FQEVSTJZSA-N 420.469 2.059 0 40 HEAB O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)c1)[C@H]1C=C[C@H]2C1 169615959 JDKNTCHPCSEBHB-GYDNAIBISA-N 400.434 2.310 0 40 HEAB COc1ccc(S(=O)(=O)N2CC[C@H](S(=O)(=O)Cc3ccco3)C2)cc1Cl 206695191 QPCATLCKHUXIFX-AWEZNQCLSA-N 419.908 2.320 0 40 HEAB Nc1cccc(CN[C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)c1 215671980 SOGBCPRENAOXIB-OAHLLOKOSA-N 421.238 2.295 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)NCCCc2ccccc2OC)Oc2ccccc21 218788987 QRVPGSBTUVVPMV-FQEVSTJZSA-N 418.515 2.361 0 40 HEAB COc1ccc(NC(=O)CN(c2ccc(F)cc2F)S(C)(=O)=O)cc1OC 220080059 DGDSLCYHOUUQGX-UHFFFAOYSA-N 400.403 2.387 0 40 HEAB Cc1cc(N2CC[C@@](O)(CN(C)C(=O)c3ccc(CN4CCCCC4)cc3)C2)ncn1 257261775 LITAPFKOPOKTHK-XMMPIXPASA-N 423.561 2.484 0 40 HEAB COc1ccc(NC(=O)c2nnc3n2C[C@@H]2CN(Cc4nccs4)C[C@@H]2C3)cc1 306124426 BPNFUMXSYZETSI-KBPBESRZSA-N 410.503 2.300 0 40 HEAB Cc1ccccc1CC(=O)N1CC[C@@]2(CCn3ncnc3[C@H]2NC(=O)C2CCC2)C1 306136579 PXLFDGHJBKQYGG-NFBKMPQASA-N 407.518 2.409 0 40 HEAB Cc1cc(C)cc(CN2CC[C@@]3(CCn4c3nn(Cc3ccccn3)c(=O)c4=O)C2)c1 306142091 WPDYFELKWIKOSL-XMMPIXPASA-N 417.513 2.013 0 40 HEAB O=C(COC(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1cccc(Cl)c1 408655957 DSSKXIQDCVBEGN-YDOWWZDFSA-N 404.850 2.243 0 40 HEAB O=C(COC(=O)[C@@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@H]3C2)c1ccc(OC(=O)C(F)(F)F)cc1 408668877 RFLQIELMIPHKGB-HQCMNVCHSA-N 412.316 2.078 0 40 HEAB Cc1ccccc1S(=O)(=O)N1CCC2(CC1)CO[C@H](CN1CCC[C@H](O)C1)C2 585104238 OPOZQYYXYAMFBD-OALUTQOASA-N 408.564 2.012 0 40 HEAB CC(C)(C)OC(=O)N1CC(O)(C(=O)N2CCc3cc(Br)ccc3C2)C1 1638485659 UWTAIUVYXQGJEM-UHFFFAOYSA-N 411.296 2.316 0 40 HEAB COc1cc(OC)cc(C(=O)N2C[C@@H]3CN(c4nc(C)nc5c4CCC5)C[C@@H]3C2)c1 1888897474 FARUJUWIELOJGH-CALCHBBNSA-N 408.502 2.499 0 40 HEAB CC(C)n1c(N2C[C@H]3CN(S(=O)(=O)c4nccn4C)C[C@@H]3C2)nc2ccccc21 1888913400 NGBDBSSIUVDNMF-HOTGVXAUSA-N 414.535 2.108 0 40 HEAB Cc1ccn(-c2ccc(N3CCN(c4cc(C(F)(F)F)nc(C)n4)CC3)nn2)n1 1889148784 KZVDBLAQNYPMFR-UHFFFAOYSA-N 404.400 2.415 0 40 HEAB Cn1ncc(I)c1C(=O)Nc1ccc(Br)cn1 670320 OHGHJDIGSUAKRV-UHFFFAOYSA-N 407.009 2.435 0 40 HEAB COc1ccc(/C=c2\sc3n(c2=O)CN(c2cc(C)cc(C)c2)CN=3)cc1OC 2257841 GPTZZBMUAYYHFI-JAIQZWGSSA-N 409.511 2.427 0 40 HEAB Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1C 3547349 YXDDJZHLUOEHIE-UHFFFAOYSA-N 406.479 2.354 0 40 HEAB COC(=O)c1sc(S(=O)(=O)Nc2ccc3c[nH]nc3c2)c(C(=O)OC)c1C 5075038 RIXGSICHSOBYKB-UHFFFAOYSA-N 409.445 2.307 0 40 HEAB CCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)CCC(C)=O)cc1)C(=O)OCC 5422490 OQCQXCMSULCALQ-SFHVURJKSA-N 406.479 2.107 0 40 HEAB COc1ccccc1[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(N)=O)N1CCCC1 6084808 JHKBGYPXTMVNPC-VQTJNVASSA-N 410.518 2.228 0 40 HEAB CSc1nc2nc(C)c(CC(=O)OCC(=O)N[C@@H]3CCCC[C@H]3C)c(C)n2n1 7709231 KOTKGKQBBAWSSK-IAQYHMDHSA-N 405.524 2.244 0 40 HEAB CN(CC(=O)NC(=O)NCc1ccco1)CC(=O)Nc1c(Cl)cccc1Cl 8152270 FQLIUDHJPKLTIS-UHFFFAOYSA-N 413.261 2.483 0 40 HEAB O=C1c2ccccc2S(=O)(=O)N1CCN1c2cccc3cccc(c23)S1(=O)=O 9129179 BUMFCICGJOLZAC-UHFFFAOYSA-N 414.464 2.193 0 40 HEAB COc1ccc(OC)c(-n2nnc(-c3nc(-c4ccc5c(c4)OCO5)no3)c2N)c1 9431235 XHNZYKBCRRZKIE-UHFFFAOYSA-N 408.374 2.312 0 40 HEAB CCNC(=O)NC(=O)CSc1nnc(N2C[C@H](C)C[C@@H](C)C2)n1Cc1ccco1 11427413 IWUHHEZBVVQDFD-ZIAGYGMSSA-N 420.539 2.340 0 40 HEAB Cn1ccnc1C1(O)C[C@@H]2CC[C@H](C1)N2CC(=O)Nc1ccc(N2CCCC2)cc1 12114537 MOMOIDXILUHIFK-DETIRCLXSA-N 409.534 2.473 0 40 HEAB Cc1cc(-c2cnc(N(C)C)nc2CN(C)S(=O)(=O)c2ccc(F)cc2)on1 12160072 QGIFYVGCERJBHE-UHFFFAOYSA-N 405.455 2.466 0 40 HEAB COc1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(Br)cc2)cn1 12551333 LBIDDEZGTRHQHG-JTQLQIEISA-N 414.281 2.158 0 40 HEAB COc1cccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)c1 12882262 JWHKLCPOJHVFDB-UHFFFAOYSA-N 409.533 2.281 0 40 HEAB COC(=O)c1sc(S(=O)(=O)N2CCc3sccc3C2)c(C(=O)OC)c1C 12917760 CQWIEOINMWXAHL-UHFFFAOYSA-N 415.514 2.438 0 40 HEAB Cc1ccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 12982992 JMNWLIBAUDEDDP-SFHVURJKSA-N 401.532 2.470 0 40 HEAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1C[C@@H](C)O[C@H](C)C1 13038827 JLJOORNTYDQCGH-ZACQAIPSSA-N 409.552 2.297 0 40 HEAB C[C@H](OC(=O)c1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1)C(N)=O 13095248 KTIRZYQPIMKMGM-AWEZNQCLSA-N 418.515 2.493 0 40 HEAB CCOC(=O)c1cccc(NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)c1 13672898 YYMYKALVINJNFD-UHFFFAOYSA-N 418.471 2.471 0 40 HEAB CCOC(=O)c1ccc2nc(NC(=O)[C@H]3CCCCN3S(C)(=O)=O)sc2c1 13792841 QDYBEKNPXFADFG-CYBMUJFWSA-N 411.505 2.226 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)[C@H]2COc3ccccc3O2)cc1 14094320 ZQOVMJCREDAGTO-LJQANCHMSA-N 404.488 2.173 0 40 HEAB CCS(=O)(=O)N(CC(=O)Nc1ccc(OC)cc1)c1ccc2c(c1)OCCO2 14397617 CYUVRJHUOWYHAY-UHFFFAOYSA-N 406.460 2.261 0 40 HEAB CC(=O)N1CCc2nc([C@H]3CCCCN3C(=O)c3cc(C4CC4)nn3C)nc(O)c2C1 19018067 IBZIJIKKRSNTGL-GOSISDBHSA-N 424.505 2.065 0 40 HEAB COc1ccc(S(=O)(=O)N2CC[C@H](c3nnc(-c4cnc(C)cn4)o3)C2)cc1 19239205 IGPAAYGMKWSLIO-ZDUSSCGKSA-N 401.448 2.022 0 40 HEAB O=S(=O)(c1ccccc1F)N1C[C@H]2CCCN2C[C@@H]1Cn1nnc2ccccc21 19376718 JEFGUQIDXKWKJY-HZPDHXFCSA-N 415.494 2.108 0 40 HEAB CN1C(=O)NC2(CCN(C(=O)c3ccc(Cl)c(N4CCCCC4)c3)CC2)C1=O 19714948 ZCYQUEXDYBUKQJ-UHFFFAOYSA-N 404.898 2.487 0 40 HEAB CN(C)C(=O)[C@H]1CN(C(=O)[C@@H]2CCCN2C(=O)c2cccs2)c2ccccc2O1 21676649 GXUCMIXGHXICDZ-DOTOQJQBSA-N 413.499 2.235 0 40 HEAB Cc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)s1 23123499 NTOLCNNAEWLQAG-UHFFFAOYSA-N 406.533 2.375 0 40 HEAB O=S(=O)(c1cc(F)ccc1F)N1CCN(Cc2nc(-c3ccco3)no2)CC1 24839080 WPBONNDDJKUHMJ-UHFFFAOYSA-N 410.402 2.114 0 40 HEAB O=C(CCN1C(=O)COc2ccccc21)N1CCC[C@H](c2nnc3ccccn23)C1 32830551 QICSONOLTKAAPU-INIZCTEOSA-N 405.458 2.251 0 40 HEAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 32841660 WEHZINFGUZEHAS-GFCCVEGCSA-N 401.410 2.233 0 40 HEAB CCOCCCNC(=O)C1CCN(C(=O)NCCn2c(C)nc3ccccc32)CC1 45101321 IEXIFIPLQKAVQQ-UHFFFAOYSA-N 415.538 2.309 0 40 HEAB COc1ccc(CNC(=O)c2ccccc2N(C)S(C)(=O)=O)c(OC)c1OC 45203337 CQIUMTLZRKBRKP-UHFFFAOYSA-N 408.476 2.038 0 40 HEAB Cc1ccc([C@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1 45365204 DIVOORZMOSVALY-KRWDZBQOSA-N 401.532 2.422 0 40 HEAB Cc1cccc(NC(=O)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 49072124 LDARVGHOQBADCT-UHFFFAOYSA-N 415.515 2.425 0 40 HEAB COc1ccc(C)cc1NC(=O)C(=O)NCCN1CCN(c2ccccc2F)CC1 56997972 XQZZGJIBASVLKG-UHFFFAOYSA-N 414.481 2.020 0 40 HEAB Cc1noc(C)c1CN1CCN(C[C@H](CC(=O)Nc2ccccc2)C(=O)O)CC1 61718181 YCRDZWAMIDSXDT-KRWDZBQOSA-N 400.479 2.139 0 40 HEAB Cc1nc(SC(F)F)nc(O)c1CCC(=O)NCc1ccc(-n2cncn2)nc1 70037569 ICUALTJPEVERKR-UHFFFAOYSA-N 421.433 2.030 0 40 HEAB CCOC(=O)N1CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1 72304009 JAYZRYVZNOSVRV-OALUTQOASA-N 421.538 2.257 0 40 HEAB C[C@@H](C(=O)Nc1nccs1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2 72326637 BMSWXGGWCYJKMI-BUXKBTBVSA-N 400.460 2.001 0 40 HEAB O=C([C@H]1CCCO1)N1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(CC3CC3)[C@H]2CC1 96145890 GBRYKVSVAXREAK-JENIJYKNSA-N 420.531 2.018 0 40 HEAB Cn1cc(-c2cnc(-c3cccc(F)c3)nc2)cc1C(=O)NCCN1CCOCC1 96147667 NKTJONHPBRGHGK-UHFFFAOYSA-N 409.465 2.350 0 40 HEAB C[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccccc2n1C 96221183 CQYGFEPQLVEZFD-GKEYINFOSA-N 401.536 2.476 0 40 HEAB biogenic Cc1cccc(C(=O)N2CCC[C@]3(C(=O)N(C)C)CN(c4ncccn4)C[C@@H]3C2)c1 96251211 NXKFUICAIDFGLX-CVDCTZTESA-N 407.518 2.232 0 40 HEAB O=C(C1CC1)N1CCc2nc3cc([C@H]4CCCN4C(=O)C4CCC4)nn3c(O)c2C1 100234919 PEHPVMUJIUCNQY-GOSISDBHSA-N 409.490 2.193 0 40 HEAB COCCn1/c(=N/C(=O)Cc2ccccc2)sc2cc(S(C)(=O)=O)ccc21 100872865 UXZAQBFWTYIQMW-VXPUYCOJSA-N 404.513 2.423 0 40 HEAB CCc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cc(F)ccc4F)[C@H]3C2=O)cc1 102906793 ZAGFGZFJBZAPOY-QZTJIDSGSA-N 413.384 2.459 0 40 HEAB O=C(CCC(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)NCCc1ccc(F)cc1 103948758 WQDGLADMXHAGFT-QZTJIDSGSA-N 411.477 2.072 0 40 HEAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCCCN2CCCCCC2)cc1 223578787 GIGGFEHZHBAYCK-UHFFFAOYSA-N 413.609 2.411 0 40 HEAB COc1ccc(-c2nnc3n(c2=O)CC[C@]32CCN(C(=O)c3cccc(C)n3)C2)cc1 306135636 OWHXVWIYPRBQKM-QHCPKHFHSA-N 417.469 2.205 0 40 HEAB Cc1cc(CN2CCC[C@]3(CN(C(=O)c4cccn4C)CC(F)(F)C3)C2=O)n(C)n1 306145031 ZVNGEODHDSFQCQ-FQEVSTJZSA-N 419.476 2.357 0 40 HEAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2SC)cc1 408601070 DZWXUSAVMPNOTD-UHFFFAOYSA-N 410.517 2.351 0 40 HEAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2)c(Cl)c1 408635525 CZTWURGDTUGVMB-UHFFFAOYSA-N 416.858 2.421 0 40 HEAB O=C(CN1CCOCC1)N1CCC[C@]2(CCCN2c2ncnc3ccsc23)CC1 585100796 WUADEVLTFXXPFT-NRFANRHFSA-N 415.563 2.375 0 40 HEAB C[C@@H]1Oc2ccc(S(=O)(=O)NNc3ccc(Br)cc3)cc2NC1=O 585289762 NIMBYEYEDZNREC-VIFPVBQESA-N 412.265 2.474 0 40 HEAB CS(=O)(=O)N[C@@H]1CCCN(C(=O)C2(c3cc(F)cc(Br)c3)CC2)C1 671654791 UUSCURDJEHJSIK-CQSZACIVSA-N 419.316 2.160 0 40 HEAB Cc1nccc(N2CCC3(CC2)OC(=O)N2CCN(C(=O)c4ccccc4)C[C@@H]23)n1 1549160815 BIYAQPKTZXIGKL-GOSISDBHSA-N 407.474 2.101 0 40 HEAB CC(C)NC(=O)N1CCN2CC(=O)Nc3cc(-c4cccnc4)ccc3OC[C@@H]2C1 1772594440 AESSSIQJXXUYBW-SFHVURJKSA-N 409.490 2.184 0 40 HEAB O=S(=O)(Cc1ccccc1)N1C[C@@H]2CN(c3cc(C(F)(F)F)ncn3)C[C@H]2C1 1888876244 UCIJJKZDVNJROQ-GJZGRUSLSA-N 412.437 2.393 0 40 HEAB CCN(CC)C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1 901857 LAFAEGAOHGJFCB-UHFFFAOYSA-N 424.548 2.482 0 40 HEAB COC(=O)c1ccc(COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)o1 3405010 YKRBOIBQKNFSGZ-UHFFFAOYSA-N 401.824 2.327 0 40 HEAB COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)C4CCCCC4)CO[C@H]23)cc1 6131187 HBVOAOKODCOIKL-WJFTUGDTSA-N 404.463 2.475 0 40 HEAB biogenic,in-vitro CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1 6211262 KZUUJDIVSZNATQ-UHFFFAOYSA-N 421.476 2.253 0 40 HEAB CCc1ccccc1OCC(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 7061217 FPOBVQNJDZVZPK-UHFFFAOYSA-N 422.478 2.427 0 40 HEAB COCCNc1nc(SC)nc2c1cnn2CCNC(=O)Cc1ccc(F)cc1 8943901 LFHOUNNJEZHPEF-UHFFFAOYSA-N 418.498 2.105 0 40 HEAB O=C(c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2ccccc2F)CC1 9314340 JEUXAMIQERLAOR-UHFFFAOYSA-N 420.462 2.134 0 40 HEAB O=C(NC1CCCC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 9642142 JEYPSXUZUZSHHX-UHFFFAOYSA-N 416.341 2.408 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)Nc2cc(C(=O)OC)ccc2C)Oc2ccccc21 10009152 JJBFBHJZSXDCNL-SFHVURJKSA-N 418.471 2.337 0 40 HEAB COCCCn1c(C(=O)Nc2ccc(C(C)C)cc2)cc2c(=O)n(C)c(=O)n(C)c21 11845162 QQLJBUWHKMJYHJ-UHFFFAOYSA-N 412.490 2.451 0 40 HEAB Cc1cc(C)n2nc(CC(=O)N3CCC[C@@]4(C)c5nc(C)ncc5CC[C@@H]34)nc2n1 12120824 KAKJOLTUQWTRPK-VGOFRKELSA-N 405.506 2.277 0 40 HEAB COc1ccc(N[C@H]2SC(=O)N(CCN3C(=O)c4ccccc4C3=O)C2=O)cc1 12136900 LZVQGEUUPJNGDZ-INIZCTEOSA-N 411.439 2.425 0 40 HEAB O=C(c1c[nH]nc1-c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12530276 CMAPEPRSAZVUDM-UHFFFAOYSA-N 410.499 2.365 0 40 HEAB CCN(C(=O)CSc1n[nH]c(/C=C/c2ccc(C)o2)n1)[C@H]1CCS(=O)(=O)C1 12840607 KXOBURQAUXWGQJ-YBJDMEARSA-N 410.521 2.004 0 40 HEAB C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(C)CC(=O)Nc1cccc(F)c1 12992676 XEJZBVPMVWDFKV-GOSISDBHSA-N 412.509 2.429 0 40 HEAB COc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)c1 13146278 HWEGINIVUFZOCD-IYBDPMFKSA-N 418.515 2.423 0 40 HEAB CCOc1cc(/C=C2\SC(=N)N(c3ccc(S(N)(=O)=O)cc3)C2=O)ccc1O 15053740 BGBNZNPJXKNSAK-MVSXMAMESA-N 419.484 2.494 0 40 HEAB CC(C)N1C[C@@H](C(=O)NCCn2ncc(-c3cnccn3)c2-c2cccs2)CC1=O 19447676 SNFUFWTWZBNTNA-HNNXBMFYSA-N 424.530 2.442 0 40 HEAB COc1cccc(CC(=O)N2CCC[C@H]2c2nc3c(c(=O)[nH]2)CN(C(C)C)CC3)c1 19448275 PXTVPVWEDUCVFD-FQEVSTJZSA-N 410.518 2.451 0 40 HEAB COc1ccc(-n2ncc(C(=O)[C@@H]3CCN(C(=O)c4cnc(C)nc4C)C3)c2N)cc1 19552379 FWZCGXHCYQIQIO-OAHLLOKOSA-N 420.473 2.215 0 40 HEAB Cc1nonc1CC(=O)N1C[C@@H](c2cc(F)cc(F)c2)[C@@]2(CCCCC(=O)N2)C1 19559004 JMUVCHWAPYLTRM-OXJNMPFZSA-N 404.417 2.254 0 40 HEAB CCC(=O)N1CCC(N2C(=O)NC3(CCN(CCc4ccccc4)CC3)C2=O)CC1 19699317 HBBXRPIRZGEGJM-UHFFFAOYSA-N 412.534 2.017 0 40 HEAB COC(=O)[C@@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(OC)cc1F)C(C)C 20744917 PGZQQTBKKRSXFC-FUHWJXTLSA-N 404.442 2.412 0 40 HEAB COC(=O)[C@@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cc(OC)ccc1OC)C(C)C 20763643 OURKBYWXMCAJLX-HKUYNNGSSA-N 416.478 2.282 0 40 HEAB biogenic O=C(Nc1ccccc1)c1ccc(CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 22803743 IJUJANHDOYYUMJ-NRFANRHFSA-N 413.543 2.244 0 40 HEAB O=c1c2ccccc2n(Cc2nc(-c3ccccc3)no2)c(=O)n1C[C@@H]1CCCO1 23126710 LEQWKTYDCRKZOV-INIZCTEOSA-N 404.426 2.441 0 40 HEAB CC[C@@](C)(CNC(=O)N[C@H](CN1CCOCC1)c1ccc(C)cc1)N1CCOCC1 31162315 ZMKFWSWKFNFETD-GGAORHGYSA-N 418.582 2.168 0 40 HEAB CCN(C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C1CCCCC1 36446974 XAQLZAVNYRPVLD-UHFFFAOYSA-N 407.580 2.483 0 40 HEAB C[C@H](CO)NC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 36576585 KAMGZDZIJXIQIK-SNVBAGLBSA-N 409.464 2.347 0 40 HEAB Cc1c(S(=O)(=O)N2CCN(Cc3cccc(F)c3F)CC2)cnn1C(F)F 36614465 BDPCXOKUIDJKJV-UHFFFAOYSA-N 406.405 2.371 0 40 HEAB CCCCC[C@@H](C)NC(=O)CSc1nnc(CCC(N)=O)n1C[C@H]1CCCO1 36713354 JXZJHCMTKMTBRV-HUUCEWRRSA-N 411.572 2.052 0 40 HEAB O=C(CCN1CCO[C@@H](c2ccc(Cl)cc2)C1)N1CCN(c2ncccn2)CC1 40153716 SMGGOSWQPBTCBD-LJQANCHMSA-N 415.925 2.242 0 40 HEAB COc1ccccc1CN(C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 44948001 IEMUTXNSPIGTLR-UHFFFAOYSA-N 406.504 2.437 0 40 HEAB Cc1ccc(Cn2nc3ccc(S(=O)(=O)N4CCCCCC4)cn3c2=O)cc1 49408025 SVUUNCFBOKWGHI-UHFFFAOYSA-N 400.504 2.417 0 40 HEAB CC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3noc(C(C)(C)C)n3)CC2)c1 51292167 SDLQBWYUUSFPOI-UHFFFAOYSA-N 406.508 2.076 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)Nc1ccc(-c2nn(C)cc2C(=O)O)cc1 58201125 IPJDKMYGNHBZNU-UHFFFAOYSA-N 421.456 2.434 0 40 HEAB CCCN(CCC)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 58337612 BBGZNIHDZRAAEV-UHFFFAOYSA-N 407.580 2.130 0 40 HEAB Cc1c(C(=O)N2CCC(C(=O)N(C)C)CC2)nnn1-c1cccc(Br)c1 59739132 UUXRYCJCICXTKK-UHFFFAOYSA-N 420.311 2.279 0 40 HEAB COc1ccc([C@@H](C)NC(=O)Cn2ccn(-c3cc(F)ccc3C)c(=O)c2=O)cc1 67320494 PINVLRHKSLZXFE-OAHLLOKOSA-N 411.433 2.333 0 40 HEAB COCCC(=O)N1CCO[C@@](Cc2cccc(-c3ccncc3)c2)(C(=O)N(C)C)C1 72389077 BVCFCHZQYPBXCG-HSZRJFAPSA-N 411.502 2.013 0 40 HEAB COc1ccc(CN2C(=O)N[C@@H](CCC(=O)Nc3ccc4c(c3)ncn4C)C2=O)cc1 96232213 ONWRHUATUIQMFB-KRWDZBQOSA-N 421.457 2.421 0 40 HEAB Cc1cccc(CN(Cc2ccccc2)C(=O)Cc2c(C)[nH]c3ncnn3c2=O)n1 100769980 DTWVXVPTPBYHJL-UHFFFAOYSA-N 402.458 2.201 0 40 HEAB COc1ccccc1OCCNC(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223638315 ZBFJDJIVJITQRG-UHFFFAOYSA-N 412.895 2.310 0 40 HEAB COC(=O)c1cc(S(=O)(=O)NCc2cc(OC)c(OC)c(OC)c2)ccc1C 223859097 MDMBYFFOFFZCBK-UHFFFAOYSA-N 409.460 2.286 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N(C)C(=O)c2ccnc(C)n2)CC1 257271988 NAPVVEYZLWRKKK-QNWVGRARSA-N 410.518 2.235 0 40 HEAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 260826540 CJOWIUKHHMNIAZ-OAHLLOKOSA-N 404.488 2.410 0 40 HEAB CS(=O)(=O)N(CC(=O)NC[C@H]1COc2ccccc2O1)Cc1ccccc1Cl 260910114 WRGVAVBFJNASQC-HNNXBMFYSA-N 424.906 2.058 0 40 HEAB CN(C(=O)NCCn1cc(Br)cn1)[C@H]1CCCN(c2ccccc2)C1=O 511228905 ITCPTUUZADLXID-INIZCTEOSA-N 420.311 2.483 0 40 HEAB CCCn1cc(C(=O)N2CCC[C@]2(COC(C)=O)CC(=O)N2CCCC2)c(C)n1 643586805 DGWIEPQCUKMRDA-OAQYLSRUSA-N 404.511 2.152 0 40 HEAB Cn1c(CN2CC3(C2)OC(=O)N2CCN(Cc4ccccc4)C[C@@H]23)nc2ccccc21 1549162926 WYMOCWHMVAUKPM-OAQYLSRUSA-N 417.513 2.464 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H](O)c2ccc(-c3ccco3)s2)cc1C(N)=O 1775969031 UBQHZATZWLDSEK-ZDUSSCGKSA-N 422.484 2.128 0 40 HEAB O=C(NCC(F)(F)F)C1=NO[C@@]2(CCCN(c3cc(C(F)(F)F)ncn3)C2)C1 2056226603 VZJMQRMZWBFTFQ-ZDUSSCGKSA-N 411.306 2.289 0 40 HEAB COCc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)COc3ccccc3)C2)n(C(C)C)n1 2332241443 MJIYRMFCKHQTBD-CGTJXYLNSA-N 402.495 2.198 0 40 HEAB CCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1 1812550 KXSQNNDUQDWLDA-GFCCVEGCSA-N 424.910 2.019 0 40 HEAB COC(=O)CCSCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 5412958 PTGVOBUQICYGLB-UHFFFAOYSA-N 414.549 2.404 0 40 HEAB COCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC(=O)C3CCCCC3)c(=O)n1C2 6131155 KETACYPKINPFGD-DOTOQJQBSA-N 401.507 2.349 0 40 HEAB biogenic,in-vitro O=C(NCCc1ccccc1)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 6739019 LPVKZMWELXAJEJ-MSOLQXFVSA-N 415.540 2.339 0 40 HEAB CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)NC(=O)NCCC1=CCCCC1 7478339 GMPZOWROZVFSDD-SFHVURJKSA-N 419.478 2.294 0 40 HEAB O=C(CSc1nnnn1C1CCCC1)c1ccc(CC(=O)N2CCOCC2)s1 8075206 PYWULWHBHWKVRJ-UHFFFAOYSA-N 421.548 2.226 0 40 HEAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O 8502406 XUIQLKNUFSGRQW-UZUQRXQVSA-N 423.469 2.142 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2cccc(NS(C)(=O)=O)c2)c1C 9127941 AEZOFCYMIWDATK-GFCCVEGCSA-N 422.459 2.218 0 40 HEAB O=C(CSc1ncc(CO)n1CC(=O)NC1CCCC1)Nc1ccccc1F 9827581 IMTGTGSQZFKQMK-UHFFFAOYSA-N 406.483 2.304 0 40 HEAB COc1cc(C(=O)Nc2ccccc2C(=O)NCCN(C)C)cc(OC)c1OC 10312697 RLGAPDOFXMDMAF-UHFFFAOYSA-N 401.463 2.256 0 40 HEAB C[C@H](NC(=O)CN1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2)c1cccs1 12085602 VCQNSONCIWRKBL-QKKBWIMNSA-N 412.515 2.490 0 40 HEAB COc1ccccc1[C@H](NC(=O)Cc1ccc(S(C)(=O)=O)cc1)c1nccn1C 12114914 WRPKRPICUZOKNL-FQEVSTJZSA-N 413.499 2.281 0 40 HEAB CCn1cc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(Cl)ccc3O)=C2)c(C)n1 12155620 SAGUQSVJUUZBTR-UHFFFAOYSA-N 423.882 2.072 0 40 HEAB CC(C)NC(=O)NC(=O)CSc1nnc(N2CCC[C@H](C)C2)n1Cc1ccco1 12162929 CZVMLZNVKRTTEZ-AWEZNQCLSA-N 420.539 2.482 0 40 HEAB CCOC(=O)c1sc(NC(=O)CN2C[C@H](C)O[C@H](C)C2)c(C(=O)OCC)c1C 12621006 DZGSZGHIIGWSGK-TXEJJXNPSA-N 412.508 2.458 0 40 HEAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)c1ccnc(N2CCOCC2)c1 13653615 KVRZVQWODBHETK-UHFFFAOYSA-N 410.430 2.447 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)s1 15364102 FYKUWCGXJFDUGW-UHFFFAOYSA-N 420.965 2.405 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)N[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 15391558 PZSTYFZNOZMITP-HNNXBMFYSA-N 421.906 2.126 0 40 HEAB COc1ccc([C@@H](NC(=O)c2ccc(CS(C)(=O)=O)cc2)c2nccn2C)cc1 16474475 BEKFRZQNDAFHHQ-LJQANCHMSA-N 413.499 2.493 0 40 HEAB Cc1ccc2nc3sc(C(=O)N4CCN(C(=O)c5ccco5)CC4)cc3c(=O)n2c1 17122381 IAXHSYUQFWSPNM-UHFFFAOYSA-N 422.466 2.409 0 40 HEAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CCC[C@H](COc3ccccc3F)C2)C1=O 19460008 UMGPTTRREBOKMN-QKKBWIMNSA-N 403.454 2.164 0 40 HEAB CC[C@@H](Oc1ccccc1OC)C(=O)N1CCN(c2ncc3c(n2)CCOC3)CC1 19499426 MQRBOLTUBUTTEO-GOSISDBHSA-N 412.490 2.064 0 40 HEAB COc1ccc2c(c1)NC1(CCN(C(=O)Cc3ccsc3)CC1)NS2(=O)=O 19562706 DLHODDDVJNXHJW-UHFFFAOYSA-N 407.517 2.022 0 40 HEAB CS(=O)(=O)N1CCCc2cc([C@@H](O)CN3CCN(c4ccccc4)CC3)ccc21 19572485 UISUGWFTWGWSLE-QFIPXVFZSA-N 415.559 2.254 0 40 HEAB O=C(C[C@@H]1C(=O)NCCN1Cc1ccccc1F)Nc1cccc(-n2cccn2)c1 19661923 ZONOTGKWGSJCFY-HXUWFJFHSA-N 407.449 2.341 0 40 HEAB Cc1nc(CC(=O)N2CCC[C@H]2c2ccc(C(=O)N3CCN(C)CC3)cn2)cs1 19708179 UZEORGDFIOKFDL-IBGZPJMESA-N 413.547 2.140 0 40 HEAB O=C(N[C@@H]1CC(=O)N(c2ccccc2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22664410 DBDHOQINTYUYPZ-GOSISDBHSA-N 422.485 2.048 0 40 HEAB CN(C)S(=O)(=O)N(CC(=O)NCCSc1ccccc1)c1ccccc1F 30849189 CYEPYYDMBHEKRT-UHFFFAOYSA-N 411.524 2.347 0 40 HEAB O=C(Cn1cccc2c(=O)n(Cc3cccs3)c(=O)nc1-2)NCc1ccc(F)cc1 32616225 AWOATORUVXBRMT-UHFFFAOYSA-N 424.457 2.075 0 40 HEAB COC(=O)[C@@H](C)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Br)cc1 36576072 CSFUYVCAZQIMHW-BMIGLBTASA-N 407.268 2.391 0 40 HEAB CCCn1c(=O)[nH]c(=O)c2c(C(=O)OCC(=O)c3ccccc3)cc(C3CC3)nc21 40072525 HFVHICMZKNMMFP-UHFFFAOYSA-N 407.426 2.412 0 40 HEAB O=C(O)c1cc(NC(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2Cl)ccc1O 41181991 NMPWNFAQWSUHSN-UHFFFAOYSA-N 424.818 2.063 0 40 HEAB CNS(=O)(=O)c1cccc(NC(=O)C(=O)N[C@@H]2CC(C)(C)Cc3oc(C)cc32)c1 41896630 FMLXWPYSJACMDW-MRXNPFEDSA-N 419.503 2.265 0 40 HEAB C[C@@H](NC(=O)c1ccoc1)C(=O)Nc1ccc(NC(=O)NC[C@@H]2CCCO2)cc1 48235830 MUKXWXBMGVCKAF-DYVFJYSZSA-N 400.435 2.337 0 40 HEAB COc1ccc(OCc2noc(CNC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)n2)cc1 49027401 BVBQPIDPGYQTAD-HNNXBMFYSA-N 422.441 2.327 0 40 HEAB CCn1c(=O)c(C(=O)CN(C)Cc2ccc(F)cc2)c(N)n(Cc2ccccc2)c1=O 58159711 SZCUPJDQHKAYRP-UHFFFAOYSA-N 424.476 2.114 0 40 HEAB CS(=O)(=O)Nc1cccc(C(=O)NC[C@@H](O)c2ccc(OC(F)(F)F)cc2)c1 60241173 ALOYTIFPGPOATR-OAHLLOKOSA-N 418.393 2.420 0 40 HEAB CC[C@@H](C)NC(=O)Cn1c(=O)n(Cc2ccccc2OC)c(=O)c2sccc21 67205416 HNCQTUHTUMRVFI-CYBMUJFWSA-N 401.488 2.196 0 40 HEAB Cc1ccc(C)c2sc(N(C)CC(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc12 70973965 KYPSOFASJRLJMC-INIZCTEOSA-N 416.547 2.199 0 40 HEAB COc1cccc(CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)OCc2ccccc2)c1 72273039 VQKLSZWBLNBZPT-IBGZPJMESA-N 413.474 2.214 0 40 HEAB COCCn1cc(C(=O)NCCCc2nnc3ccccn23)c2ccccc2c1=O 72405156 NIOKRWYTWKRJOH-UHFFFAOYSA-N 405.458 2.053 0 40 HEAB COCCn1nc([C@H]2CCCN(C(=O)c3sc(C)nc3C)C2)n(C2CC2)c1=O 77150822 WFEVWBRIVPPMGB-AWEZNQCLSA-N 405.524 2.119 0 40 HEAB O=C(NCCn1nc(C2CC2)n(-c2ccccc2)c1=O)c1ccc2nsnc2c1 77198000 DBCSWHBEZDANBD-UHFFFAOYSA-N 406.471 2.346 0 40 HEAB Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)NC[C@@H](C)[S@](C)=O 89520889 JMNVJEZYSXQCII-GFVXYOJSSA-N 402.442 2.329 0 40 HEAB O=C(Cc1csc(N2CCCNC2=O)n1)NCC1([C@H](O)c2ccccc2)CC1 89825961 XXDKCDUXOJBMPC-QGZVFWFLSA-N 400.504 2.235 0 40 HEAB COCC(=O)Nc1c[nH]nc1[C@@H]1CCCN(C(=O)COc2c(C)cccc2C)C1 95998758 QTIGMSRUCIPFBI-MRXNPFEDSA-N 400.479 2.396 0 40 HEAB CCOC(=O)N1CCc2nn(CC(=O)Nc3ccc(C(F)(F)F)cc3)c(=O)cc2C1 96105734 KZIXDNNELVFJPC-UHFFFAOYSA-N 424.379 2.415 0 40 HEAB Cc1cc(N2CCOCC2)nc(CNS(=O)(=O)c2cc(Cl)ccc2Cl)n1 96120926 NHMXMLPZCUEKQV-UHFFFAOYSA-N 417.318 2.407 0 40 HEAB CCOC(=O)c1csc(NC(=O)CC[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)n1 96232541 VENNILFXTJZSIC-ZDUSSCGKSA-N 416.459 2.159 0 40 HEAB CC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3ccccc3F)c(=O)n12 100895676 ZMJKGTOCQYGUEE-KVRAFTKKSA-N 408.454 2.414 0 40 HEAB O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 102327777 OVFTZJFMXDDAOI-STQMWFEESA-N 419.363 2.176 0 40 HEAB CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(Br)cc2)[C@@H]1S(C)(=O)=O 218190975 MQKSLHWPRLZQNB-OLZOCXBDSA-N 419.293 2.072 0 40 HEAB O=C(Nc1ccccc1Cl)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 224331639 YTPUNUFUERSBNS-UHFFFAOYSA-N 402.886 2.321 0 40 HEAB COc1ccc(CN(C)C(=O)C[C@H](NS(C)(=O)=O)c2ccc(OC)cc2)cc1 225952953 OQOSJGBNRNEWHW-IBGZPJMESA-N 406.504 2.343 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)NC[C@@](O)(c3ccoc3)c3cccs3)cc21 253472264 KYINBKOPNRSPGM-GOSISDBHSA-N 420.468 2.000 0 40 HEAB CC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNC(=O)c4ccc(N)nc4)OCC[C@@]31C2 257316479 VFUFUCPZUVDOPZ-HRRYEWICSA-N 400.523 2.130 0 40 HEAB COC[C@@H](C)NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1 408623761 YXSFQGRBIMCBMB-MRXNPFEDSA-N 406.504 2.350 0 40 HEAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCCO)Cc2ccccc2)c(C)c1 409056526 GYHWNJVBOHKVHI-UHFFFAOYSA-N 404.532 2.301 0 40 HEAB NC(=O)C1CCN(C(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)CC1 409408832 LVDLPURSRAFFKD-OAQYLSRUSA-N 413.499 2.391 0 40 HEAB Cc1cc(C)n(-c2ccc(CNC(=O)[C@@]3(O)CCN(Cc4ccccc4)C3)cn2)n1 522255846 VLHZFKHTBRTTMI-HSZRJFAPSA-N 405.502 2.137 0 40 HEAB Cc1c(NC(=O)[C@@]2(C)CCC(=O)NC2)ccc(NC(=O)[C@@]2(C)CCC(=O)NC2)c1C 552954040 SVJVHJZBEFNMJX-VXKWHMMOSA-N 414.506 2.013 0 40 HEAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)c(OC)c1 575426137 NECXIQURFRSGGA-MRXNPFEDSA-N 423.512 2.205 0 40 HEAB Cc1ccc(OCC(=O)N2CCC3(CC2)CO[C@H](CN2CC[C@@H](C)[C@H](O)C2)C3)cc1 585104905 WRJMJZWEJXRENH-BAGYTPMASA-N 416.562 2.474 0 40 HEAB CO[C@@H]1CCN(C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)C1 1565522452 IMJNAFWKLXFNIK-OAHLLOKOSA-N 403.342 2.323 0 40 HEAB COCc1cn([C@H]2CCN(C(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)C2)nn1 1565523555 QPDISGNORKMUIC-KRWDZBQOSA-N 407.515 2.235 0 40 HEAB Cc1nc2ccccn2c1CN1CCO[C@@]2(CO[C@@H](C(=O)NC3CCCCC3)C2)C1 2056225734 ABSIBCOCIPLNSU-NFBKMPQASA-N 412.534 2.452 0 40 HEAB COc1cnc(O[C@@H]2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)C2)nc1 2087151723 FXXCGWDGGSNMKI-LLVKDONJSA-N 406.489 2.156 0 40 HEAB CS(=O)(=O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3345275 SMSHRUUGPPRJQF-UHFFFAOYSA-N 408.501 2.127 0 40 HEAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CSc1nncs1 3389339 LRVKQBMJWUBPNB-UHFFFAOYSA-N 401.311 2.456 0 40 HEAB NC(=O)C1(N2CCCCC2)CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 4597917 NWPGJJAPZFAIDZ-UHFFFAOYSA-N 401.532 2.334 0 40 HEAB COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3)c(=O)n2C)cc1 5219765 VBFACQAYOBUFDT-UHFFFAOYSA-N 417.469 2.495 0 40 HEAB Cc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 5578657 HKHIOGAEBMUCAH-UHFFFAOYSA-N 402.516 2.265 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCc4ccccc43)CC2)c(C)c1 6586584 VASWRZUMYKVMJY-UHFFFAOYSA-N 413.543 2.199 0 40 HEAB Cc1occc1-c1nnc(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)n1N 6942671 AWULWBQNNCTDMQ-UHFFFAOYSA-N 412.475 2.416 0 40 HEAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)N[C@H]1CCCc2ccccc21 7045900 GRVVIBKLXCAXFJ-CJNGLKHVSA-N 421.544 2.333 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Br)cc2F)cc1 7953426 YSRVPKIEAREYLU-UHFFFAOYSA-N 401.257 2.208 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4nnco4)cc3)CC2)cc1 7960116 HNIOMCJNBJCGFJ-UHFFFAOYSA-N 412.471 2.192 0 40 HEAB Cc1ccc(S(=O)(=O)NC[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)c(C)c1 9037610 JCFXFAPNFDQGBQ-OAHLLOKOSA-N 402.472 2.364 0 40 HEAB CSCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(F)cc1 9337105 PERDGNZOSRFZOA-MRXNPFEDSA-N 421.519 2.302 0 40 HEAB COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(S(C)(=O)=O)nn3)c2)cc1 9572652 ZROGMLLLJIVGPP-UHFFFAOYSA-N 419.484 2.357 0 40 HEAB C[C@]1(C2CC2)NC(=O)N(CC(=O)N(Cc2cccnc2)c2ccc3c(c2)OCO3)C1=O 9672440 KYDXEDUNDKDLJY-JOCHJYFZSA-N 422.441 2.064 0 40 HEAB O=C1C[C@@H](c2ccccc2O)Cc2nc(N3CCN(c4ncccn4)CC3)ncc21 10157308 VKRGXLOQRBPDSF-HNNXBMFYSA-N 402.458 2.212 0 40 HEAB Cc1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)c(C)c1 11858266 KBEDFNHIYZPPKU-UHFFFAOYSA-N 408.501 2.479 0 40 HEAB Cn1c(SCC(=O)NCCc2ccccc2)ncc(C(=O)Nc2ccccc2)c1=O 12236788 MJHIILGBIMBPEC-UHFFFAOYSA-N 422.510 2.484 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1 12761521 JYJGYIUZXARERT-QGZVFWFLSA-N 402.472 2.343 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)cc1 12791135 JGDYLDGYCJGJPA-UHFFFAOYSA-N 417.535 2.378 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)c(C)c1 13040134 HCLMEDSLFAZMEQ-UHFFFAOYSA-N 412.515 2.046 0 40 HEAB Cc1cc(=O)oc2cc(OCC(=O)NCCCC(=O)Nc3nccs3)ccc12 13736437 RHGQLVJGMQYGKG-UHFFFAOYSA-N 401.444 2.472 0 40 HEAB biogenic CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C(=O)N(C)C)c1ccccc1 15336572 LGSBSFLGMRMYCH-OALUTQOASA-N 418.515 2.362 0 40 HEAB CCOC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2ccc(F)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21 19529555 LCLNPVOICLGHEA-KEXUJGGDSA-N 410.445 2.246 0 40 HEAB O=C(Cn1nnn(-c2cccs2)c1=O)N1CCCc2cc(C(F)(F)F)ccc21 24472589 MEKPPOFUGXXLDF-UHFFFAOYSA-N 409.393 2.489 0 40 HEAB CS(=O)(=O)Nc1cccc(C(=O)N2CCC[C@H]2c2nnc3n2CCCCC3)c1 32332667 XLFGKZUUVYXPSP-INIZCTEOSA-N 403.508 2.353 0 40 HEAB COc1ccc(C)cc1NC(=O)CNC(=O)CCn1cnc2c(C)cccc2c1=O 32754016 DJRKLHFTYIFPSQ-UHFFFAOYSA-N 408.458 2.167 0 40 HEAB Cn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2cc(S(N)(=O)=O)ccc21 32946597 JHKJZUDAAPEOLK-UHFFFAOYSA-N 416.528 2.440 0 40 HEAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N2CCN(c3ccccc3)CC2)cc1C 35311263 OJXZRKUOIHQTEU-GDLZYMKVSA-N 413.543 2.339 0 40 HEAB COc1ccc2c(c1)c(CN1CCCC[C@@H]1CCN1CCOCC1)cn2CC(N)=O 36741509 CATUUYBMKFJJFM-LJQANCHMSA-N 414.550 2.212 0 40 HEAB COc1cccc(C[C@@H](C(=O)NCCCN2CCCC[C@@H]2C)n2nnnc2C)c1 48291035 PRLNSIINHHTVHG-JXFKEZNVSA-N 400.527 2.155 0 40 HEAB CCCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(C)cc3)NC(=O)N2)CC1 51318481 ZPGFYUBLBQRCQB-HXUWFJFHSA-N 400.523 2.194 0 40 HEAB O=C(NCCC(=O)N1CCCN2CCC[C@H]2C1)c1cc(F)ccc1Br 65587309 FFPSISADFSBNFH-AWEZNQCLSA-N 412.303 2.405 0 40 HEAB Cc1cnc(NC(=O)[C@@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2O3)s1 72326732 YOKSHLVEMBSIPG-XCLFUZPHSA-N 414.487 2.310 0 40 HEAB CCCc1cc(C(=O)N2CCC[C@@H]([C@@H]3Nc4ccccc4S(=O)(=O)N3)C2)no1 72342574 OBFBHGRSNJUVSC-FZKQIMNGSA-N 404.492 2.209 0 40 HEAB COc1ccccc1-c1nccnc1[C@H]1CCCN(S(=O)(=O)c2cn(C)cn2)C1 72359147 UNASPXNBXJBAIB-HNNXBMFYSA-N 413.503 2.454 0 40 HEAB Cc1nc(=O)c2cccnc2n1C1=CCN(C(=O)[C@H]2CC(=O)OC23CCCC3)CC1 72396449 FYEQUYDYAYSBAX-QGZVFWFLSA-N 408.458 2.049 0 40 HEAB COCCn1nc([C@@H]2CCCN(C(=O)NCc3cccs3)C2)n(C2CC2)c1=O 77151203 VBXBVSXRFNKFML-CQSZACIVSA-N 405.524 2.177 0 40 HEAB COc1ccc2nnc(CCCC(=O)NCCn3ccc4c(OC)cccc43)n2n1 79478248 KVKWOESSKKABRV-UHFFFAOYSA-N 408.462 2.235 0 40 HEAB O=C1[C@@H](N2CCN(Cc3nnc(C4CCC4)o3)CC2)CCCN1CC(F)(F)F 95999556 SAHKPVFZKZVLTE-AWEZNQCLSA-N 401.433 2.008 0 40 HEAB CN(C)c1nc(N2CCOCC2)nc2c1CCN(C(=O)Nc1ccc(F)cc1)CC2 96254920 ABZKEDDPJQMSCK-UHFFFAOYSA-N 414.485 2.151 0 40 HEAB Cc1nc2cc([C@H]3CCCN3C(=O)Cc3n[nH]c(=O)c4ccccc34)nn2c(O)c1C 100138715 WFSRRKXTSMYPDV-GOSISDBHSA-N 418.457 2.194 0 40 HEAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCn2ccnc2)cc1OC 222628961 MRROKCHPTPYEPY-JXAWBTAJSA-N 424.457 2.471 0 40 HEAB CC(=O)Nc1ccc(C(=O)NCc2cccc([C@@H]3NC(=O)N[C@H]4OCCC[C@H]43)c2)cn1 257209813 BRZCIEGVZBNMCW-CUWPLCDZSA-N 423.473 2.077 0 40 HEAB C[C@@]1(N(CCN)S(=O)(=O)c2ccc(C3CCCCC3)cc2)CCS(=O)(=O)C1 575420177 ACMAFWNIGCCHPE-LJQANCHMSA-N 414.593 2.261 0 40 HEAB CC[C@@H](C)N([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1 575424280 UMKLKHIJLGTCLX-DGCLKSJQSA-N 410.355 2.425 0 40 HEAB C[C@@](O)(CNC(=O)C(=O)Nc1cccc(N2CCCCC2=O)c1)Cc1ccsc1 618255461 QBIKNGGFBRNYIE-NRFANRHFSA-N 415.515 2.313 0 40 HEAB Cc1ccc(N2C[C@@H](C(=O)N[C@H]3CCc4nc(N(C)C)ncc4C3)CC2=O)cc1C 618256249 FNQPWAMQVFKAAO-ROUUACIJSA-N 407.518 2.186 0 40 HEAB CC(=O)N1CCCN(CC(C)C)CCN(C(=O)c2cn(C)nn2)Cc2ccccc21 643565857 KJUVOENEQLCHGV-UHFFFAOYSA-N 412.538 2.172 0 40 HEAB CCSc1nnc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)CC)s1 2627367 OEQOKTLOJQJDBP-CYBMUJFWSA-N 412.562 2.365 0 40 HEAB CC(C)CNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 4160523 VWKHNJNQFADVAQ-UHFFFAOYSA-N 418.563 2.193 0 40 HEAB CCN1CCN(c2ccc(N3CCN(C(=O)c4ccc(C)c(C)c4)CC3)nn2)CC1 4583382 LJSHOYCPCQVDKS-UHFFFAOYSA-N 408.550 2.198 0 40 HEAB CCN(CC)CCN(CC(=O)N1CCCCC1)C(=O)c1ccc(NC(C)=O)cc1 6311436 STXAMIWYHPHNNJ-UHFFFAOYSA-N 402.539 2.442 0 40 HEAB Cn1cnc2c1c(=O)n(CCCOC(=O)C1CCC(C(C)(C)C)CC1)c(=O)n2C 6371301 UZIHIRIVJXVKBI-UHFFFAOYSA-N 404.511 2.220 0 40 HEAB CCC[C@@H]1N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2C(C)=C1C(=O)OCC 6593687 CYGQERZSKGZRFB-CNYBTUBUSA-N 415.471 2.243 0 40 HEAB C[C@H]1C[C@@H](C)CN(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1 7788206 SHJCDYJTNZJFGC-IYBDPMFKSA-N 413.971 2.151 0 40 HEAB COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C2CC2)cc1 8264779 SXUIFDHSDUZBGD-UHFFFAOYSA-N 400.456 2.031 0 40 HEAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O 8502409 XUIQLKNUFSGRQW-SBUREZEXSA-N 423.469 2.142 0 40 HEAB CCc1ccc(S(=O)(=O)NCCn2nc(-c3ccc(OC)cc3)ccc2=O)cc1 9844515 GATHFGAGTGEDEP-UHFFFAOYSA-N 413.499 2.460 0 40 HEAB COC(=O)C[C@H](NC(=O)c1cccc(N2CCCS2(=O)=O)c1)c1ccccc1 10203180 JGAAXJMFTGYSMP-SFHVURJKSA-N 402.472 2.261 0 40 HEAB COC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(C)nc1-c1ccc2c(c1)OCCCO2 11213978 XWWHYDMKDCKTDS-GOSISDBHSA-N 414.487 2.214 0 40 HEAB CCN(CC(=O)NCC(=O)Nc1cc(C)ccc1OC)Cc1ccc2c(c1)OCO2 11351814 HUFOLYYNOJDHIE-UHFFFAOYSA-N 413.474 2.309 0 40 HEAB CC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)c1 12030668 ZRKCFRHBVMELAS-GOSISDBHSA-N 421.496 2.102 0 40 HEAB CCOc1cc(N2CCN(S(=O)(=O)c3cc(OC)c(C)cc3C)CC2)nc(C)n1 12224634 SLKXHBKBEUKNGG-UHFFFAOYSA-N 420.535 2.320 0 40 HEAB COC(=O)c1ccc2c(c1)s/c(=N/C(=O)Cc1ccc(S(C)(=O)=O)cc1)n2C 12313649 ZIWSRDLSZTVYKP-FMQUCBEESA-N 418.496 2.100 0 40 HEAB CC1(C)CC(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C[C@]34C=C[C@H]2O4)CC(C)(C)N1 13626601 RYLNOWROVHKMPB-NRAIQUKZSA-N 409.530 2.398 0 40 HEAB COC(=O)c1cccc(NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)c1 13685533 GMNUEPNYMKUVPN-HNNXBMFYSA-N 417.487 2.160 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(C5CC5)n4n3)CC2)cc1C 13848505 VGKOTENMENQABB-UHFFFAOYSA-N 412.519 2.129 0 40 HEAB CC(C)N1CCc2nc3cc([C@H]4CCCN(S(=O)(=O)C(C)C)C4)nn3c(O)c2C1 19448095 NLTXELKLMWZWSE-HNNXBMFYSA-N 421.567 2.119 0 40 HEAB Cc1sc2ncn(CC3(O)CCN(C(=O)Cc4ccccn4)CC3)c(=O)c2c1C 19561383 FIRPEZSDFGLRKX-UHFFFAOYSA-N 412.515 2.066 0 40 HEAB CN(CCc1ccccc1)c1nc([C@H]2CC(=O)N(Cc3ccccn3)C2)cc(=O)[nH]1 19586226 YWCQQOCBNUKJCC-SFHVURJKSA-N 403.486 2.360 0 40 HEAB O=C(Nc1ccccc1)c1cnc(N2CCOCC2)nc1CCNC(=O)C1CCCC1 19697771 YIKWKMCBMZIWRU-UHFFFAOYSA-N 423.517 2.414 0 40 HEAB CNc1cc(CN(C)C(C)=O)nc([C@H]2CCCN2C(=O)Cc2cccc(OC)c2)n1 19760597 HCHFSEWDTMQKSA-LJQANCHMSA-N 411.506 2.411 0 40 HEAB COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1C[C@H](C)O[C@@H](C)C1 20057876 KLZNSUPOTOFKTI-RYUDHWBXSA-N 405.451 2.019 0 40 HEAB O=C(CN1CCN(CC(=O)Nc2cccc(F)c2)CC1)NCc1ccc(Cl)cc1 20801628 IXVMMYKHDBOHGI-UHFFFAOYSA-N 418.900 2.352 0 40 HEAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(F)cc2)cc1 22537099 ROFNSDSNBPRFNF-AWEZNQCLSA-N 410.467 2.007 0 40 HEAB Cc1ccccc1CNC(=O)CN1CCN(CC(=O)Nc2cccc(C)c2C)CC1 22933898 JYVZDDBPXXBYAN-UHFFFAOYSA-N 408.546 2.484 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 23977848 SWZUVPWYYPYRDD-KRWDZBQOSA-N 412.458 2.325 0 40 HEAB O=C(NC[C@@H](c1ccccc1)N1CCOCC1)c1ccc(S(=O)(=O)C(F)F)cc1 24772140 VNHSQUDGNHVGCN-SFHVURJKSA-N 424.469 2.486 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCCc2nc3ccccc3[nH]2)s1 26302932 NUTMEDUFUAPBMA-MRXNPFEDSA-N 418.544 2.445 0 40 HEAB O=C1NC2(CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)N=C1c1cccc(F)c1 35432686 XTBXRQIVACWDTI-UHFFFAOYSA-N 423.416 2.204 0 40 HEAB CN(C)[C@H](CN1C(O)=c2ccccc2=N[C@]12C(=O)Nc1ccccc12)c1ccccc1 36369835 QHZKNAZWHFFRKC-RDGATRHJSA-N 412.493 2.354 0 40 HEAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1cccc(F)c1 36386281 QZGJKUBVBZBNSQ-NTEUORMPSA-N 403.479 2.383 0 40 HEAB Cc1cccc(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1C 36446823 ZSLNNNPJZAPMTO-UHFFFAOYSA-N 401.532 2.390 0 40 HEAB Cc1ccc(CNC(=O)CN2C(=O)N[C@H](c3ccc(C)cc3)C3=C2COC3=O)cc1 49403095 VKWIKQAZGPOWDT-OAQYLSRUSA-N 405.454 2.497 0 40 HEAB Cc1cc(NC(=O)CN2CCC[C@@H](C(=O)NCC3CC3)C2)n(-c2ccccc2F)n1 52933098 PBBBSUATKRZMNR-QGZVFWFLSA-N 413.497 2.497 0 40 HEAB COc1ccccc1N1CCN(C(=O)CN2CCN(c3ccccc3F)CC2)CC1 57711570 WLZYYANPQLBHDQ-UHFFFAOYSA-N 412.509 2.305 0 40 HEAB CCNS(=O)(=O)c1cccc(C(=O)NC(C)(C)c2ccc3c(c2)OCCO3)c1 60241863 BYBWLDBJRBYJGG-UHFFFAOYSA-N 404.488 2.421 0 40 HEAB C[C@@H]1CN(Cc2cccc(CNC(=O)Nc3ccc(-n4cnnn4)cc3)c2)CCO1 69972811 KVIAOCUXEZAAEQ-MRXNPFEDSA-N 407.478 2.205 0 40 HEAB COCCn1cc(C(=O)Nc2nc(C)c(C(=O)OC)s2)c2ccccc2c1=O 79491467 BJKWDSJFTRILAW-UHFFFAOYSA-N 401.444 2.452 0 40 HEAB O=C(C[C@H]1CC2(CCN(C(=O)c3cnccn3)CC2)c2ccccc21)N1CCOCC1 96052832 UBHRDDYTOIMXHS-SFHVURJKSA-N 420.513 2.387 0 40 HEAB COc1cccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)c1 100033118 LMBICMXQWVASQA-DLBZAZTESA-N 413.821 2.281 0 40 HEAB CSCC[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)Nc2ccc3c(c2)OCO3)CC1 100771372 WNZLJUQGEOKOJG-LZWOXQAQSA-N 407.536 2.357 0 40 HEAB O=C(Nc1cccc(F)c1)[C@H]1[C@@H]2C=C[C@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@@H]13)O2 101459408 WZFTUHXVMMWYQJ-FAGZOMQFSA-N 408.385 2.480 0 40 HEAB COc1cc(CCNC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)ccc1OC(F)F 102905308 BOSHVGLVBPSXHY-OKILXGFUSA-N 410.417 2.131 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccccn2)CC1 108051212 FFRYWGYQVQLJND-UHFFFAOYSA-N 403.504 2.116 0 40 HEAB CC(C)C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3)no2)s1 223069379 DKTNWAPALDIOIX-UHFFFAOYSA-N 422.492 2.003 0 40 HEAB CSc1nnc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)s1 223083602 LERSBLUBDLEEIJ-UHFFFAOYSA-N 410.905 2.457 0 40 HEAB O=C(Nc1cccc(CS(=O)(=O)N2CCCCC2)c1)[C@@H]1CO[C@H]2C=CC=C[C@@H]2O1 223219108 RBCHDPZKMSJUGK-UFYCRDLUSA-N 418.515 2.219 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1cc2oc(=O)[nH]c2cc1C 223321659 VOZWRFPYJKVHHR-UHFFFAOYSA-N 422.415 2.034 0 40 HEAB O=C(c1cc2n(n1)CCCC2)N1CCN(C(=O)C2(c3ccccc3)CCOCC2)CC1 225602350 AVAVQVHAPUUHBJ-UHFFFAOYSA-N 422.529 2.252 0 40 HEAB COc1cccc(CN2CCN(c3nccn4c(-c5cnn(C)c5)cnc34)CC2)c1 306136278 POMUTJOVPSVMHS-UHFFFAOYSA-N 403.490 2.461 0 40 HEAB Cc1ccc(-c2nnc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccccc3)o2)cc1 408714021 GQKZGOBUBJSFFT-UHFFFAOYSA-N 414.487 2.324 0 40 HEAB CCOC(=O)[C@@]12C[C@@H]3[C@@H](O[C@@H]1CCN(CC(N)=O)C2)c1ccccc1OC3(C)C 585261673 UCMZKZMICYPBFT-HQRIKFMLSA-N 402.491 2.044 0 40 HEAB CCOC(=O)N1CCC(N2CCOC[C@](O)(COc3ccc(F)c(C)c3)C2)CC1 585283133 QCHOGFYVMMYBIY-NRFANRHFSA-N 410.486 2.197 0 40 HEAB C[C@@]1(O)CCN(S(=O)(=O)c2ccccc2)[C@@H](c2ccccc2)[C@@H]1NC(=O)C1CC1 604383265 QWCQLCLDSWKAIG-JAXLGGSGSA-N 414.527 2.468 0 40 HEAB biogenic,in-vitro O=C(c1cccc(O)n1)N1CCCCCc2ccccc2OC[C@@H](O)[C@@H](O)CC1 1615158915 GSNRUYPDIGEBKG-RBUKOAKNSA-N 400.475 2.147 0 40 HEAB Cc1nnc2ccc(N3CCC[C@H](COc4ncc(Br)cn4)C3)nn12 1775996278 OCKXOGLOHWOXAK-LBPRGKRZSA-N 404.272 2.281 0 40 HEAB CCc1nnc2ccc(N3C[C@H]4CN(C(=O)Cc5ccccc5Cl)C[C@H]4C3)nn12 1888918287 MYPUERUTCUQMFX-IYBDPMFKSA-N 410.909 2.477 0 40 HEAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccc3c(c2)OCO3)cc1 810134 QEKQSAZEDIXDJC-UHFFFAOYSA-N 404.488 2.351 0 40 HEAB COC(=O)c1ccc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)cc1 932516 XYUAHMSEXMJXTK-UHFFFAOYSA-N 402.476 2.094 0 40 HEAB O=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)N[C@@H]1CCCc2ccccc21 2637336 IKQCCJIPTGWCTF-LJQANCHMSA-N 406.438 2.410 0 40 HEAB CCCn1nc(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2c1=O 2661818 NDJOXIODTCLFBD-UHFFFAOYSA-N 414.487 2.309 0 40 HEAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 4161215 HTCCPKCLZNRMTH-AWEZNQCLSA-N 415.519 2.308 0 40 HEAB C[C@H](OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)N1CCc2ccccc2C1 4250311 HYEZRWDLPLYWCX-HNNXBMFYSA-N 405.454 2.372 0 40 HEAB COCCCn1c(C)cn2c3c(=O)n(CCCc4ccccc4)c(=O)n(C)c3nc12 4251092 KYFXJPXTUODSEQ-UHFFFAOYSA-N 409.490 2.127 0 40 HEAB COc1ccc([C@H]2OC[C@H]3O[C@@H](OC)[C@@H](OCc4ccccc4)[C@@H](O)[C@@H]3O2)cc1 4357132 GCNYNGRGHGOIDD-NPQLIOMISA-N 402.443 2.427 0 40 HEAB CCc1ccc(N2CN=c3s/c(=C/c4ccc(OC)c(OC)c4)c(=O)n3C2)cc1 5794657 IOTONTCQJYDECE-UDWIEESQSA-N 409.511 2.373 0 40 HEAB CC1(C)Cc2c(sc3c2c(=O)n(CCO)c(=O)n3Cc2ccccc2F)CO1 6669642 VVOIDMJRCZLKOU-UHFFFAOYSA-N 404.463 2.256 0 40 HEAB COc1cc(OC)cc(C(=O)N(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)c1 6789948 JRNRYMIAELMMKV-INIZCTEOSA-N 421.519 2.149 0 40 HEAB COc1ccc(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)cc1OC 6800386 GYUNJHFXOLIJAA-UHFFFAOYSA-N 407.473 2.267 0 40 HEAB C[C@@H](OC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)C(=O)N1CCNC1=O 9494489 LMHZKYMXAIOFRT-LLVKDONJSA-N 402.428 2.283 0 40 HEAB Cc1cccc(NC(SCC(=O)NCC(C)C)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9974112 CITRVTZABIVDDA-UHFFFAOYSA-N 418.519 2.174 0 40 HEAB CCOc1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)cc1 11858197 LYCRCQOXRUETNH-ZDUSSCGKSA-N 424.500 2.199 0 40 HEAB CN(C)C(=O)c1cnc(C2CC2)nc1-c1ccc(CNC(=O)c2cnn(C)c2)cc1 12231231 PSYALPOKMFPTBB-UHFFFAOYSA-N 404.474 2.386 0 40 HEAB O=C(c1cccc(OC(F)F)c1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12617414 VWQKVAMHVZLWLC-UHFFFAOYSA-N 420.441 2.315 0 40 HEAB COC(=O)CN1C(=O)[C@](O)(CC(=O)c2ccccc2)c2cc(Br)ccc21 12868533 KODGQLGRHJLBTB-IBGZPJMESA-N 418.243 2.429 0 40 HEAB Cc1cc(NC(=O)[C@@H](C)Sc2nnc(-c3cccs3)n2CCC(N)=O)no1 13013031 KXLIHVFZKHBXNC-SNVBAGLBSA-N 406.493 2.298 0 40 HEAB CN(C(=O)c1cccc(OC(F)F)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13039737 USISCBOJWSUYLD-UHFFFAOYSA-N 416.384 2.045 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1c2ccccc2C[C@@H]1C 13632550 SNMCKEUZJAEKGW-HNNXBMFYSA-N 416.499 2.308 0 40 HEAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)N2CCOCC2)CC1 14100795 CWWBSXOCQCSXSJ-UHFFFAOYSA-N 423.579 2.359 0 40 HEAB COc1cc(C)c(C)cc1S(=O)(=O)NCC(=O)N1CCO[C@@H](c2ccccc2)C1 16847522 QTYHOHUNSJXWLU-LJQANCHMSA-N 418.515 2.190 0 40 HEAB CC(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)c3cc(C4CC4)nn3C)nc(O)c2C1 19018065 IBZIJIKKRSNTGL-SFHVURJKSA-N 424.505 2.065 0 40 HEAB Cc1cc2nc([C@@H]3CCCN(Cc4ccc5c(c4)n(C)c(=O)n5C)C3)cc(N)n2n1 19129290 VBERPDPEQVIPLC-MRXNPFEDSA-N 405.506 2.190 0 40 HEAB CCS(=O)(=O)N1CCN(c2ncc(-c3ncc[nH]3)c(-c3ccc(F)cc3)n2)CC1 19520380 NLJWVOMVXKFOAK-UHFFFAOYSA-N 416.482 2.145 0 40 HEAB COc1ccccc1CN1CCc2nc([C@H]3CCN(C(=O)C4CC4)C3)nc(O)c2C1 19570569 NJJWZDDZOBYLGF-KRWDZBQOSA-N 408.502 2.475 0 40 HEAB Cc1n[nH]c(C)c1[C@@H](C)NC(=O)c1ccc(C2CCN(S(C)(=O)=O)CC2)nc1 19708383 ALOXMPDUBNKQDQ-GFCCVEGCSA-N 405.524 2.052 0 40 HEAB O=C(NCCCc1ccccc1Cl)c1ccc(=O)n(CC(=O)N2CCCC2)c1 19749382 PMBUZIKKQFLERT-UHFFFAOYSA-N 401.894 2.487 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccccc1O)n2C 22024287 ZZGQEBMYDVYGNV-UHFFFAOYSA-N 402.476 2.101 0 40 HEAB CC(C)Oc1ccc(C(=O)NCCCNC(=O)c2nc3ccccc3c(=O)[nH]2)cc1 22470920 BSAAIWSDUILPSO-UHFFFAOYSA-N 408.458 2.260 0 40 HEAB biogenic COc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)N2CCN(C)CC2)cc1C 22767142 NTWAGUNRFAOZJK-GOSISDBHSA-N 409.577 2.332 0 40 HEAB COCCN1CCN(CC(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)CC1 22931825 KKPJLXBRVFTMIN-UHFFFAOYSA-N 410.518 2.450 0 40 HEAB C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(=O)Nc1ccc3c(c1)OCO3)C(=O)N2CCO 23140176 HXFLQCKPSVNXGA-OHEPNIRZSA-N 410.426 2.087 0 40 HEAB O=C(Cn1cnc2ccccc2c1=O)N1CCN(Cc2nc3ccccc3s2)CC1 23881655 FJAHYIMXEPEZCH-UHFFFAOYSA-N 419.510 2.351 0 40 HEAB O=C(N[C@H](N[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1)c1ccc(Cl)cc1 24302828 SPKCBQWZGLVATM-AEFFLSMTSA-N 406.891 2.056 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 32755587 IPCRYEIXMPXJGP-CHWSQXEVSA-N 403.932 2.442 0 40 HEAB CC(C)CC(=O)NCCn1ncc2c(N3CCN(Cc4ccccc4)CC3)ncnc21 35590423 CBLSNFMXKAZMKY-UHFFFAOYSA-N 421.549 2.311 0 40 HEAB CCCS(=O)(=O)N1CCC(NC(=O)C(=O)Nc2c(CC)cccc2CC)CC1 41486013 MUKHVILFOYGHBU-UHFFFAOYSA-N 409.552 2.070 0 40 HEAB CCOc1ccccc1CNC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(C)ccc2O1 44931992 VGSHJEYJKACNOC-LJQANCHMSA-N 404.488 2.237 0 40 HEAB COc1ccc(C(=O)NCCN2CCN(c3ccccc3F)CC2)c(OC)c1OC 56997442 JZUCMKPOMIQODL-UHFFFAOYSA-N 417.481 2.404 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@@H](C(=O)Nc1ccc3c(c1)OCCO3)O2 64988389 AEGLAUPODVADHB-SFHVURJKSA-N 418.471 2.322 0 40 HEAB CSCC[C@@H](NC(=O)Cn1nc(-c2cccc3ccccc23)ccc1=O)C(=O)O 71334630 SSMMAFZXIDMHON-GOSISDBHSA-N 411.483 2.386 0 40 HEAB C[C@@]12CC[C@@H](C[C@@H]1C(=O)N1CCC(C(N)=O)CC1)[C@@]1(C2)NC(=O)c2ccccc2O1 72339012 TXXBQUKQQZHPHV-JOXUJNMQSA-N 411.502 2.055 0 40 HEAB Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(Cc3nsc(N(C)C)n3)C2)cc1 84160358 UUIIQPSCVHOHRW-OAHLLOKOSA-N 409.581 2.103 0 40 HEAB Cc1cccc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2S(C)(=O)=O)c1 89669369 MKQBCZVYIRUXFZ-SFHVURJKSA-N 407.517 2.477 0 40 HEAB CC(C)C(=O)Nc1nc(CC(=O)NOC[C@@H](C)NC(=O)OC(C)(C)C)cs1 95453033 PZQVOLLMLMHUMJ-LLVKDONJSA-N 400.501 2.241 0 40 HEAB CCN(CC)C(=O)[C@@H]1Cn2ccnc2C2(CCN(C(=O)c3ccoc3C)CC2)O1 96036883 ZRBRPBAWZYHMHG-KRWDZBQOSA-N 400.479 2.183 0 40 HEAB CCC(=O)N(Cc1ccc2c(c1)OCO2)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 100105610 WYWLNWCNPKDVDJ-QGZVFWFLSA-N 410.426 2.495 0 40 HEAB Cc1cc(OC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc2oc(=O)ccc12 100912660 RGOVRFMRTVUKNG-WFYOXXEVSA-N 405.406 2.060 0 40 HEAB COc1ccc(CCN2C(=O)C[C@H](Nc3cc(NC(C)=O)ccc3OC)C2=O)cc1 102396917 HOHPHKKQVSJADW-IBGZPJMESA-N 411.458 2.444 0 40 HEAB COc1cc(=O)n(-c2ccccc2)cc1C(=O)N1CC[C@@H](Oc2cc(C)oc(=O)c2)C1 218928201 NQTAJBNPWFDYKS-QGZVFWFLSA-N 422.437 2.401 0 40 HEAB CC[C@H](C)n1nccc1NC(=O)[C@H](C)OC(=O)[C@H](C)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 245285225 WMEORZGEPKWLMZ-RFBLXINOSA-N 416.478 2.064 0 40 HEAB COc1cc([C@@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1ccccc1C 409376712 AFZNKGCIZXZZSQ-INIZCTEOSA-N 407.430 2.197 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCO)c1ccc(C)cc1 409388422 GOORIFFUPSNSFM-UHFFFAOYSA-N 406.504 2.006 0 40 HEAB COc1ccc2nc(C[C@H]3CN(S(=O)(=O)C(C)C)CC[C@H]3CC(=O)O)[nH]c2c1 514289734 ZTVCKMVUOGFJIX-KBPBESRZSA-N 409.508 2.265 0 40 HEAB biogenic,in-vitro NC(=O)c1cn(CC(=O)N[C@@H]2CCN(c3ccccc3Cl)C2=O)c2ccccc12 521935704 ZZRDWRXGPUGWGM-MRXNPFEDSA-N 410.861 2.315 0 40 HEAB O=C(C[C@@H](c1ccsc1)n1cccc1)NCCS(=O)(=O)N1CCSCC1 524735165 BNKMDWKLEPPNBC-INIZCTEOSA-N 413.590 2.024 0 40 HEAB O=C(c1cccc(-n2cccn2)c1)N1CCC(n2c(O)nc3ncccc3c2=O)CC1 575618944 XRMBAZXUAXOINP-UHFFFAOYSA-N 416.441 2.160 0 40 HEAB NC(=O)COc1ccc(S(=O)(=O)NC[C@H](c2ccco2)c2cccs2)cc1 585147663 BUIOLJQYYUDQLK-OAHLLOKOSA-N 406.485 2.316 0 40 HEAB CSc1ncc(Br)c(N2CCC[C@@H](NS(=O)(=O)C3CC3)C2)n1 1889128247 ZCUSYIOIPNOURW-SECBINFHSA-N 407.359 2.012 0 40 HEAB COCCNC(=O)[C@H]1C[C@@H](NCc2ccc(F)cc2)[C@H](c2cnc(C(C)C)[nH]2)[C@@H]1O 2332241900 FNWCKWPRQSNDQR-ONCXSQPRSA-N 418.513 2.058 0 40 HEAB O=C(NN1CCOCC1)c1ccn(COc2ccc(Cl)cc2Br)n1 2792482 VRKLKVQZRVAZTK-UHFFFAOYSA-N 415.675 2.313 0 40 HEAB CCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccc(C(=O)OCC)cc3)n12 4250193 DXSKDTNLUMXQJW-UHFFFAOYSA-N 415.475 2.278 0 40 HEAB Cc1cccc(Cn2c(=O)c3c(nc4n(C[C@H]5CCCO5)c(C)c(C)n34)n(C)c2=O)c1 4386526 PXHFORAOVPXJIY-GOSISDBHSA-N 421.501 2.302 0 40 HEAB CCc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc5c(c4)OCO5)c3n2)cc1 4518801 RGXGOFIEGZPZBS-UHFFFAOYSA-N 403.398 2.166 0 40 HEAB CCOC(=O)NC(=O)CSc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1 5689308 RRGILZANWTTXFY-UHFFFAOYSA-N 415.537 2.400 0 40 HEAB Cc1cccc(Cn2c(CN3C[C@@H](C)C[C@@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)c1 6199737 ZQPBBOXNOSKIPT-CALCHBBNSA-N 409.534 2.268 0 40 HEAB CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)OC 7403369 LRVDIWBIOMTBSN-LRDDRELGSA-N 416.927 2.442 0 40 HEAB COc1ccc(NC(=O)COc2cccc(C(C)=O)c2)cc1S(=O)(=O)N(C)C 8724052 RBLNIJHGNKLJQZ-UHFFFAOYSA-N 406.460 2.166 0 40 HEAB O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCN(C(=O)C2CC2)CC1 8769714 XXMRSJVOFYSPDX-UHFFFAOYSA-N 416.481 2.139 0 40 HEAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@@H]1c1ccccc1 9340431 TXRKAMCNDJYMPL-VQTJNVASSA-N 424.476 2.354 0 40 HEAB Cc1ccc(-n2ncc3c2CCC[C@H]3NC(=O)CCn2nc(O)ccc2=O)cc1C 12145624 OVPDKGNNPUCHJL-GOSISDBHSA-N 407.474 2.335 0 40 HEAB CCOc1ccc(N2CCn3c2nnc(C(=O)NCc2ccccc2OC)c3=O)cc1 12234120 YAVUBRQUAHFPRW-UHFFFAOYSA-N 421.457 2.127 0 40 HEAB CCOC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)C1 12520020 SZVXWUYVSIFYMC-MRXNPFEDSA-N 420.535 2.262 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)/C=C/c3cccs3)CC2)cc1 13003459 SRLBRNKIJVNVCY-VMPITWQZSA-N 419.528 2.286 0 40 HEAB CCCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)Cn1nc(C)c2ccccc2c1=O 13010067 NVSXUJRBCNTLFT-UHFFFAOYSA-N 423.498 2.442 0 40 HEAB COc1cc(NC(=O)C[C@@H]2C(=O)OCCN2Cc2ccccc2)cc(OC)c1OC 14165415 DFVQPEJCOARZCU-QGZVFWFLSA-N 414.458 2.469 0 40 HEAB Cc1cnc(-c2nnc([C@H]3CCN(C(=O)CN4CCc5ccccc5C4)C3)o2)cn1 19239156 SQEIQWVWTJASCV-SFHVURJKSA-N 404.474 2.209 0 40 HEAB C[C@H]1CCCN(CC(C)(C)NC(=O)c2cc(C3CC3)n([C@@H]3CCS(=O)(=O)C3)n2)C1 19496539 SICLQQZOPMUEEB-DOTOQJQBSA-N 422.595 2.360 0 40 HEAB COc1ccccc1CN1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)C2CCC2)C3)C1 19570072 BWOXSLARLVLJHP-GOSISDBHSA-N 422.529 2.453 0 40 HEAB CNc1nc([C@@H]2CCCN2C(=O)Cc2ccc(OC)cc2)nc2c1CCN(C(C)=O)C2 19707188 CSANWCIIQLKVOJ-FQEVSTJZSA-N 423.517 2.338 0 40 HEAB COc1cccc(N(CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)S(C)(=O)=O)c1 20044290 LSOXGYVCWKPJLM-AWEZNQCLSA-N 422.503 2.356 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H](c2ccsc2)N2CCOCC2)cc1 22767230 LXCLJHNXOHBKCB-SFHVURJKSA-N 409.533 2.058 0 40 HEAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(OC)cc1 23742921 BBHGMWQXNQVKSB-UHFFFAOYSA-N 406.460 2.116 0 40 HEAB CCCCn1c(CCC(=O)N[C@@H](C)COC)nc2cc(S(=O)(=O)N(C)C)ccc21 27470044 IZRBROZZCREWFC-HNNXBMFYSA-N 424.567 2.170 0 40 HEAB O=C(NCc1ccncc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 30755733 KFHUGANOTPNPLF-FQEVSTJZSA-N 401.532 2.372 0 40 HEAB COCc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)s1 36357568 WMBSZBFJXSJKTG-SECBINFHSA-N 411.281 2.439 0 40 HEAB Cc1ccc([C@H]2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)c(C)c1 42651947 GGADAVDALIWREE-HNNXBMFYSA-N 401.897 2.007 0 40 HEAB CCOc1ccc(CNC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 44912734 SUPRSTGAZDOJJI-LJQANCHMSA-N 404.488 2.319 0 40 HEAB C[C@H](NC(=O)[C@@H]1Oc2ccccc2O[C@@H]1C)c1ccc(S(=O)(=O)N(C)C)cc1 55829694 RPECIVXBHLDMFX-IQUTYRLHSA-N 404.488 2.343 0 40 HEAB COc1ccc(CNC(=O)Cn2c(=O)n(CC(C)C)c(=O)c3sccc32)cc1 57486081 MWBDMIZRHHDKHP-UHFFFAOYSA-N 401.488 2.206 0 40 HEAB CCc1ccc(NC(=O)Cn2cc(S(=O)(=O)N3CCCCC3)ccc2=O)cc1 65237383 AZECJAQLGDEYFN-UHFFFAOYSA-N 403.504 2.224 0 40 HEAB O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21)N1CCc2ccccc21 67197210 DAHTWZQUSGRZCP-UHFFFAOYSA-N 401.422 2.394 0 40 HEAB COc1ccc(C2(CNC(=O)c3cc(F)ccc3-n3cnnn3)CCOCC2)cc1 72403800 HAJGKWHRNNEOKE-UHFFFAOYSA-N 411.437 2.288 0 40 HEAB COC(=O)C[C@@H](NS(=O)(=O)c1cc(OC)c(OC)cc1Br)C1CC1 79061058 UDUVHTRVNARBJA-LLVKDONJSA-N 422.297 2.086 0 40 HEAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccc2c(c1)CCS2(=O)=O 79097636 UWAGZHRSRMDJGM-NRFANRHFSA-N 414.527 2.016 0 40 HEAB COc1ccc(CCC(=O)NS(=O)(=O)c2cncc(Br)c2)cc1F 89457586 PELXUHSIPIREOJ-UHFFFAOYSA-N 417.256 2.430 0 40 HEAB CCS(=O)(=O)N(C)C1CCN(C(=O)C[C@@](O)(c2ccccc2)C(F)(F)F)CC1 95993628 XGVLDCVWEWUOMM-QGZVFWFLSA-N 422.469 2.099 0 40 HEAB CS(=O)(=O)[C@@](Br)(I)[C@H](O)c1cccc(F)c1 96521017 MNJDZCKLBPRXRQ-BDAKNGLRSA-N 423.041 2.387 0 40 HEAB COc1ncc(C2(O)C[C@H]3CC[C@H](C2)N3S(=O)(=O)c2ccc(C)cc2)c(OC)n1 100143347 LFDCTVDTLNTEMI-HUUCEWRRSA-N 419.503 2.006 0 40 HEAB Cc1occc1-c1nnc(SCc2cc(=O)n3nc(N)nc3[nH]2)n1-c1ccccc1 100226680 DLMKYYFTIRYLSX-UHFFFAOYSA-N 420.458 2.441 0 40 HEAB COC(=O)c1cc(NS(=O)(=O)c2ccc(N(C)C(C)=O)cc2)cc(C(=O)OC)c1 223273132 OBEFGZJJEAAQQN-UHFFFAOYSA-N 420.443 2.043 0 40 HEAB COc1ccc(S(=O)(=O)N(C)c2cc(C(=O)NCCN(C)C)ccc2C)cc1 224326227 KKOZKLFKJNAHQO-UHFFFAOYSA-N 405.520 2.120 0 40 HEAB COCC(=O)N1CC[C@@H](c2nc(C)c3c(n2)N(CCCc2ccccc2)C(=O)C3)C1 257333346 YBFRWDRIMKKUIW-GOSISDBHSA-N 408.502 2.269 0 40 HEAB Cc1ccc(Cn2nc3n(c(=O)c2=O)C[C@@H]2CN(Cc4ccc(C)s4)C[C@H]32)cc1 306125448 CRFJFHMVYDEZMU-HKUYNNGSSA-N 408.527 2.361 0 40 HEAB Cn1cc([C@H]2CN(S(=O)(=O)c3ccc4oc(=O)n(C)c4c3)Cc3ccccc32)cn1 575619585 NLYZTDKAMRKSTP-GOSISDBHSA-N 424.482 2.201 0 40 HEAB Cc1cc(C)cc(S(=O)(=O)N2CCn3cc(CC(=O)NC4CCC4)nc3[C@@H]2C)c1 585098681 WXKPAMXSJGGMNW-INIZCTEOSA-N 416.547 2.477 0 40 HEAB CN(C)c1ncc2c(n1)CC[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C2 585150218 GSWHEIHLDXEFRR-LBPRGKRZSA-N 400.426 2.397 0 40 HEAB Cn1c(=O)sc2cc(S(=O)(=O)NC(=O)c3nsc(Cl)c3Cl)ccc21 585272443 NGFAXRHCFXDMBE-UHFFFAOYSA-N 424.312 2.482 0 40 HEAB CCc1cnc(OC2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)nc1 1775972558 KWDIQFBLPULDGI-UHFFFAOYSA-N 405.505 2.276 0 40 HEAB CCc1nc2ccccc2n1CCC(=O)NC[C@@]1(O)CCCN(c2cc(C)ncn2)C1 2037880059 SQGQQJKRYNONLN-QHCPKHFHSA-N 422.533 2.235 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N[C@H](C)C(=O)OC(C)(C)C)cc1 2102048 HXLIZEHBTYRIIJ-NVXWUHKLSA-N 410.536 2.385 0 40 HEAB biogenic CCC(=O)Nc1ccc(-c2nnc(SCC(=O)NC[C@@H]3CCCO3)n2C)cc1 2207001 PZWLTIKBHNNJHX-HNNXBMFYSA-N 403.508 2.218 0 40 HEAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)o2)cc1 2646817 FBIYCXCTLBJKBG-UHFFFAOYSA-N 408.461 2.311 0 40 HEAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc[n+]([O-])cc2)sc2c1CCCC2 3300811 IDBXKXULBXXFMB-UHFFFAOYSA-N 404.444 2.233 0 40 HEAB CCCCn1c(SCC(=O)NCc2ccco2)nc2cc(S(N)(=O)=O)ccc21 3350829 YRDXSRSYVJPEMF-UHFFFAOYSA-N 422.532 2.485 0 40 HEAB C[C@@H](OC(=O)c1ccc(F)cc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3521303 FYACNORUGSEEFO-SECBINFHSA-N 400.815 2.311 0 40 HEAB Cc1c(Cl)cccc1NC(=O)Cn1nnc(C(=O)NCc2cccs2)c1N 4971895 WPJBLPRICYGXOC-UHFFFAOYSA-N 404.883 2.452 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@H](C)NC(=O)c2ccccc2)c1C 5231901 BDQLZPONUCOFLF-UONOGXRCSA-N 400.431 2.351 0 40 HEAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)NC[C@@H](c1ccco1)N(C)C)C2=O 6602329 NNRSXFOCZRKHNK-WIEQDCTASA-N 404.511 2.135 0 40 HEAB O=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)N[C@H]1CCS(=O)(=O)C1 7238959 UVPFZQWSLUSQEZ-ZETCQYMHSA-N 400.667 2.107 0 40 HEAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc2c(c1)CCC2 8026118 SRKKXZOEVCFCNH-JOCHJYFZSA-N 421.497 2.240 0 40 HEAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1)Nc1cccc(Cl)c1 8036660 RQABZDNXJLBTDL-CQSZACIVSA-N 415.833 2.015 0 40 HEAB CCOC(=O)c1ccc2c(c1)nc(SCc1nc(N)nc(N(C)C)n1)n2CC 8745678 KACXLBAABWPXHG-UHFFFAOYSA-N 401.496 2.358 0 40 HEAB O=C(N[C@H]1CCS(=O)(=O)C1)c1c(O)nnc(-c2ccccc2)c1-c1ccccc1 8844293 DVPQBFPPTKICBZ-INIZCTEOSA-N 409.467 2.433 0 40 HEAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2c(F)cccc2F)C1=O 9588124 NZLOVHDOSCRQOP-HXUWFJFHSA-N 417.368 2.142 0 40 HEAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 9753299 QVMAUAWLNSHDOV-UHFFFAOYSA-N 406.851 2.203 0 40 HEAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1nonc1NC(C)=O 9877498 FPAXZJWNFXXXKM-UHFFFAOYSA-N 417.451 2.046 0 40 HEAB CN(Cc1cc(C[C@H]2CNCC[C@H]2CC(=O)N2CCOCC2)no1)c1ccccc1 12482718 XMBGGTLVBNYXOE-OALUTQOASA-N 412.534 2.328 0 40 HEAB biogenic,in-vitro Cc1cccc(NC(=O)CNC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)c1C 13001165 GOWPXXCHSYTKOW-CQSZACIVSA-N 415.515 2.383 0 40 HEAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cn1cnc2ccccc2c1=O 13005983 MHTCOGOLONYOLL-UHFFFAOYSA-N 400.385 2.162 0 40 HEAB C[C@H](Sc1nnc(NC[C@H]2CCCO2)s1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 13127471 CZZHHBTWUSYDBA-GXSJLCMTSA-N 420.520 2.418 0 40 HEAB COc1ccc(NC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)cc1S(=O)(=O)N(C)C 14493616 CLVAFOJBFCVMLT-AWEZNQCLSA-N 421.450 2.149 0 40 HEAB CCCn1c(CCC(=O)NCCOC)nc2cc(S(=O)(=O)N(CC)CC)ccc21 17321334 NKSQQSZSKIQCFS-UHFFFAOYSA-N 424.567 2.172 0 40 HEAB Cc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCOCC3)c(=O)[nH]c2c1 19222074 XRRLKBFAJBOFAS-OAQYLSRUSA-N 416.485 2.293 0 40 HEAB O=C(CCc1nc(-c2cccnc2)no1)N1CCN(C(=O)c2cccc(F)c2)CC1 19293573 HGJXTSXAXPWUFG-UHFFFAOYSA-N 409.421 2.188 0 40 HEAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CC[C@@]3(CCC2=O)CNC(=O)c2ccccc2O3)C1 19462433 ORAFYHPHXQPOQB-QZMQVMSPSA-N 413.518 2.065 0 40 HEAB CCn1cc(S(=O)(=O)N2CCO[C@H](c3nc(-c4ccccc4C)no3)C2)cn1 19525085 DUERQUTVBUSEOS-INIZCTEOSA-N 403.464 2.024 0 40 HEAB COc1cccc(C(=O)N2CC[C@H](c3nc(-c4cccnc4OC)cc(=O)[nH]3)C2)c1 19564249 RADFIRKSZVTACH-HNNXBMFYSA-N 406.442 2.479 0 40 HEAB COCCc1ncc(CN2CCC[C@H](c3cc(=O)[nH]c(N4CCCCC4)n3)C2)cn1 19593845 LFYPOIDUTYOSDT-SFHVURJKSA-N 412.538 2.119 0 40 HEAB O=C(NCCNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1ccc2[nH]ccc2c1 20735425 UPHZSGJSOJJEOR-LJQANCHMSA-N 404.470 2.063 0 40 HEAB CC(C)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1 24833857 KDDKAURENVWBEU-UHFFFAOYSA-N 401.488 2.183 0 40 HEAB CCOc1cccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1 30856137 XKBUXXQOUAOQPR-UHFFFAOYSA-N 418.515 2.345 0 40 HEAB CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)cc1 32127895 FUDLFPBMBVJSPD-UHFFFAOYSA-N 416.484 2.375 0 40 HEAB CCCCOCCCNS(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2 32825606 SMJKFKNXOPTCEU-UHFFFAOYSA-N 421.313 2.265 0 40 HEAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)NC3CC3)o2)cc1 32929973 NHXABYAXHDFQIS-GFCCVEGCSA-N 420.443 2.107 0 40 HEAB C#CCOc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC 34835320 MISLLOMTBJDQOH-GDNBJRDFSA-N 410.382 2.180 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN([C@H]3Sc4ccccc4NC3=O)CC2)cc1 35310492 ULJOEXWLKVDTBO-IBGZPJMESA-N 403.529 2.372 0 40 HEAB C[C@@H]1CCN(C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)c2ccccc2S1 36619825 WAXNYINLDWCONB-ZIAGYGMSSA-N 421.544 2.069 0 40 HEAB O=C(NCC(=O)N1CCN(c2cnccn2)CC1)Nc1cc(Cl)cc(Cl)c1 62640071 BJBWCQSJFZIJAB-UHFFFAOYSA-N 409.277 2.254 0 40 HEAB O=C(Cc1ccc(NC(=O)N2CCC[C@@H](N3CCCC3)C2)cc1)N1CCOCC1 69529285 VVXKEMTVZQBORB-HXUWFJFHSA-N 400.523 2.180 0 40 HEAB Cn1c(C(F)(F)F)nn(CCNC(=O)COc2ccc(Cl)cc2Cl)c1=O 90590847 BCEZGBNQURNOMS-UHFFFAOYSA-N 413.183 2.103 0 40 HEAB COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(CC4CC4)CC3)O2)c1 96036670 RDFUPHWZRTXMEI-FQEVSTJZSA-N 410.518 2.308 0 40 HEAB Cc1ccc(NC(=O)[C@H](C)N2CCN(CC(=O)NCc3ccccc3)CC2)cc1F 96936879 DWEXMZZFMARTBK-SFHVURJKSA-N 412.509 2.395 0 40 HEAB COc1ccc(CCNC(=O)[C@H](C)N2CCN(C(=O)c3ccccc3F)CC2)cc1 96996614 CJDYZJBWFYVGAQ-KRWDZBQOSA-N 413.493 2.340 0 40 HEAB COC(=O)c1cc(NS(=O)(=O)C[C@]23CC[C@@H](CC2=O)C3(C)C)cc(C(=O)OC)c1 100945354 KBQMINQOJNDOPK-VBKZILBWSA-N 423.487 2.397 0 40 HEAB Cc1cc(C)c(C)c(S(=O)(=O)NCCC(=O)N2CC(Oc3nccs3)C2)c1C 206919720 RHOVBCDTSGPHOB-UHFFFAOYSA-N 423.560 2.335 0 40 HEAB COc1ccc(S(=O)(=O)N(C)Cc2ccccc2F)cc1C(=O)N1CCOCC1 223874699 MVSWIDDCOAZYPX-UHFFFAOYSA-N 422.478 2.127 0 40 HEAB COc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 224373548 QCKQNRLIJMPARY-HNNXBMFYSA-N 424.544 2.353 0 40 HEAB COCCN1C[C@@]2(CCN(Cc3ccccc3F)C2)Oc2ccccc2S1(=O)=O 306135778 PALKNDBOZIARIY-NRFANRHFSA-N 420.506 2.500 0 40 HEAB COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1nn(C)c(=O)c2ccccc12 524731933 PRBPWFFJQODRHP-FXAWDEMLSA-N 412.534 2.287 0 40 HEAB biogenic O=C(Nc1cnn(-c2ccccn2)c1)N(CCCN1CCOCC1)Cc1ccncc1 530945529 ADZMVTAVWGDSFL-UHFFFAOYSA-N 421.505 2.419 0 40 HEAB CCc1nnc2ccc(N3C[C@H]4CN(c5ccc(C(F)(F)F)nn5)C[C@@H]4C3)nn12 1888901244 GVHAENODQKDXTD-VXGBXAGGSA-N 404.400 2.068 0 40 HEAB CC(C)n1c(N2C[C@@H]3CN(S(=O)(=O)c4cnc[nH]4)C[C@H]3C2)nc2ccccc21 1888913766 IRQHUPUWBBGGQV-HUUCEWRRSA-N 400.508 2.097 0 40 HEAB O=C1C[C@H](CN2C(=O)NC3(CCSCC3)C2=O)CN1Cc1ccc(F)cc1F 2298048801 CHZSPMWCXOVQAS-LBPRGKRZSA-N 409.458 2.131 0 40 HEAB CCc1ccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1 805047 PYHUXCZALIRDQN-UHFFFAOYSA-N 417.531 2.348 0 40 HEAB O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CC[C@]2(O)CCCC[C@@H]2C1 4301328 HBTFMZAYDZJSMZ-RDTXWAMCSA-N 400.928 2.162 0 40 HEAB COc1cccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCC3)c1 4851651 QOJQKEDSWRICJY-UHFFFAOYSA-N 402.520 2.033 0 40 HEAB O=C(COC(=O)c1ccc(O)cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 5061128 INNSVTOMNRPJFG-UHFFFAOYSA-N 418.471 2.362 0 40 HEAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 5242067 CCXOCRSIOBDWNF-LBPRGKRZSA-N 406.822 2.472 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1ccc(C=O)cc1 5867774 YHOHFQYBEBZVJR-AWEZNQCLSA-N 418.471 2.242 0 40 HEAB Cc1cc(C)cc(NC(=O)[C@@H](c2ccccc2)n2cnc3c2c(=O)n(C)c(=O)n3C)c1 6908732 XZCMQXVBJHSTMY-GOSISDBHSA-N 417.469 2.279 0 40 HEAB Cc1cc(=O)n2c(n1)NC(N1CCN(c3ccccc3)CC1)=N[C@H]2c1cccnc1 9264576 FQARVFYAARCMTQ-HXUWFJFHSA-N 401.474 2.097 0 40 HEAB COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NCc2ccco2)ccc1OC(F)F 9630687 IYACQHLHCFQTRT-FNORWQNLSA-N 424.356 2.472 0 40 HEAB O=C(Nc1cccc(Cl)c1Cl)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 12779518 NYYDPXRSEOGSLW-VIFPVBQESA-N 404.275 2.097 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nc4n(c3=S)CCCCC4)CC2)cc1 13074314 FQWMGICQJYFXOP-UHFFFAOYSA-N 421.592 2.413 0 40 HEAB CCS(=O)(=O)N1CCc2cc(C(=O)Cn3cnc4ccsc4c3=O)ccc21 14197521 ZLUMOIMIHILSKG-UHFFFAOYSA-N 403.485 2.053 0 40 HEAB CCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 16024724 ILADSGPWFWVNAD-VKDGWMQASA-N 419.481 2.155 0 40 HEAB NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 16033620 VMBKIMCBAZTGFJ-MLHJIOFPSA-N 411.820 2.480 0 40 HEAB C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)CN1CCC(C(=O)NCc2ccccc2)CC1 16396504 IYOCMDOYKLQATE-PXNSSMCTSA-N 414.550 2.419 0 40 HEAB C[C@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)N[C@@H]1CCS(=O)(=O)C1 18587187 STXUXAMAKAUGFJ-VHSXEESVSA-N 419.450 2.433 0 40 HEAB CCN1C[C@H](C(=O)N2CCC[C@@H](c3cc(N(C)C)nc(-c4ccncc4)n3)C2)CC1=O 19526904 GSCBSCLRWAWIJL-QZTJIDSGSA-N 422.533 2.179 0 40 HEAB CNC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)CN(Cc2cnn(C)c2C)CCO1 19553730 JTZORGJHJOLNSF-XMMPIXPASA-N 419.529 2.350 0 40 HEAB COCCOc1ccc(C(=O)N2CC[C@H](c3cc(=O)[nH]c(-c4ccccn4)n3)C2)cc1 19593643 FCPKZBAKHORBHK-KRWDZBQOSA-N 420.469 2.487 0 40 HEAB CC(C)c1cc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)nn2cnnc12 19662969 TYWAHKBIQMZGBV-UHFFFAOYSA-N 400.464 2.040 0 40 HEAB O=C(C[C@@]1(O)C(=O)N(CN2CCOCC2)c2ccccc21)c1ccc(Cl)cc1 19681118 KWMLDLVVIIPWDV-NRFANRHFSA-N 400.862 2.437 0 40 HEAB O=C(CCn1nnc2ccccc2c1=O)N1CCN(C/C=C/c2ccccc2)CC1 20426270 YVJPPSMSDGIIIG-RMKNXTFCSA-N 403.486 2.039 0 40 HEAB CC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccs2)n1CC(N)=O 22407793 ZXKYYLBBKLIIEX-UHFFFAOYSA-N 415.500 2.425 0 40 HEAB O=C(c1cnn(-c2ccccc2)c1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 24148900 SXOGERBIANTMJL-UHFFFAOYSA-N 414.469 2.067 0 40 HEAB C[C@@H](C(=O)NC(=O)NCC(F)(F)F)N1CCN(Cc2ccc(F)cc2Cl)CC1 30155203 WPDOJBQHPRMNLA-NSHDSACASA-N 424.826 2.373 0 40 HEAB O=C(Nc1cccc(C(=O)NCc2ccc(F)cc2)c1)N[C@H]1CCS(=O)(=O)C1 32090446 GOHNBHTZCGRBPM-KRWDZBQOSA-N 405.451 2.064 0 40 HEAB NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2Cl)n1)C(=O)O 32092478 PNDLKJOFMHSTHR-CYBMUJFWSA-N 410.883 2.024 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1cccc(Cl)c1 32104567 SDYNLMAGEVNSSE-UGFHNGPFSA-N 401.916 2.180 0 40 HEAB CCCn1c(=O)[nH]c(=O)c2cc(C(=O)N3CCC[C@H]3c3cccc(OC)c3)cnc21 32908438 QEYQEYOXCGRJTC-SFHVURJKSA-N 408.458 2.481 0 40 HEAB O=c1cccc2n1C[C@H]1C[C@@H]2CN(C[C@H](O)COc2ccc(Br)cc2)C1 33918920 WFXJDXAYENAAMX-UXLLHSPISA-N 419.319 2.470 0 40 HEAB Cc1cc(CN2CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)on1 40013313 VFOSBIKUQMQSCK-HXUWFJFHSA-N 422.485 2.262 0 40 HEAB Cc1cc(N(C)C)ccc1NC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 40111644 MULMYGYIPJBYCR-UHFFFAOYSA-N 402.520 2.495 0 40 HEAB CCOC(=O)c1cccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 44911541 TXWKYNUBUCWNLX-GOSISDBHSA-N 418.471 2.337 0 40 HEAB O=C(NCCCNC1=NS(=O)(=O)c2ccccc21)c1ccccc1Br 59483881 AGRXLCGWVIUCDW-UHFFFAOYSA-N 422.304 2.308 0 40 HEAB O=C(CSc1nnc(-c2ccc3c(c2)OCCCO3)n1C1CC1)N1CCOCC1 64987139 WWCKIOXBCVTHTL-UHFFFAOYSA-N 416.503 2.392 0 40 HEAB COc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2c(OC)c1N1C[C@@H]2CCCN[C@@H]2C1 65740505 SPLQOJJBWRDKQP-BLLLJJGKSA-N 413.474 2.240 0 40 HEAB in-vitro Cc1cc(C(F)(F)F)nc(CCNC(=O)CCS(=O)(=O)c2ccccc2)n1 77101104 DYPDUVFSXVKSNY-UHFFFAOYSA-N 401.410 2.327 0 40 HEAB CS(=O)(=O)C[C@@H](NC(=O)c1nc(N2CCCC2)ncc1Cl)c1ccccc1 78996422 RUZIUFVKNLKVDM-OAHLLOKOSA-N 408.911 2.246 0 40 HEAB Cc1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1S(N)(=O)=O 96965355 SERSEOTXZNLCTN-UHFFFAOYSA-N 413.952 2.315 0 40 HEAB COC(=O)Cn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2ccccc21 101041716 LBJPOYQNGBMMSL-HNENSFHCSA-N 404.469 2.020 0 40 HEAB COC(OC)[C@@]12O[C@@H]3CC[C@@H]4[C@H]3[C@@H]1[C@@H]1[C@H]3[C@@H]2[C@H]2CC[C@@H]5O[C@](C(OC)OC)([C@H]3[C@@H]52)[C@H]41 104288867 YFVHONRKYHJCFE-FUDAMBGNSA-N 418.530 2.303 0 40 HEAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N(C)[C@@H]2CCCC[C@H]2O)s1 223375677 IKCMNRYFLYESNF-ZIAGYGMSSA-N 410.521 2.023 0 40 HEAB O=C(c1ccc2nsnc2c1)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1 225759090 DBBHCUIOQNXOGL-UHFFFAOYSA-N 407.455 2.172 0 40 HEAB O=C([C@H]1CCCN(c2ncnc3ccc(Br)cc23)C1)N1CCOCC1 261374278 ULBYXAYWHCEIQY-ZDUSSCGKSA-N 405.296 2.468 0 40 HEAB COc1cc(/C=c2\sc3nc4ccc(C(=O)O)cc4n3c2=O)cc(OC)c1OC 408723660 ZDUWEOCHEKXSTF-PXNMLYILSA-N 412.423 2.181 0 40 HEAB O=C(/C=C/CN1CCOCC1)N1CC[C@@]2(CCCO2)[C@@H](OCc2ccccc2)C1 585290391 BYOJRKNKVJOHSG-WFHCGPEKSA-N 400.519 2.242 0 40 HEAB Cc1ccc2c(c1)C(=O)O[C@@](C)(C(=O)N[C@@H]1CCCN(c3nc(C)cc(O)n3)C1)C2 1645357535 WGUBLRITGJLPNG-OPAMFIHVSA-N 410.474 2.056 0 40 HEAB Cc1nc(N2CCN(Cc3nnc(C4CCOCC4)o3)CC2)cc(C(F)(F)F)n1 1850363868 OJIDMQGQXQELRP-UHFFFAOYSA-N 412.416 2.403 0 40 HEAB COCCn1cnc2c(N3C[C@H]4CN(C(=O)Nc5ccccc5C)C[C@@H]4C3)ncnc21 1888930652 TWMSLEZLKXUYST-IRXDYDNUSA-N 421.505 2.381 0 40 HEAB Brc1ccccc1CN1CCN(c2nccc(N3CCOCC3)n2)CC1 1889130567 OPIZHZFKJNQFBF-UHFFFAOYSA-N 418.339 2.398 0 40 HEAB O=S(=O)(O)c1ccc(NN(c2c(O)ccc3ccccc23)S(=O)(=O)O)cc1 1700077 JTXLXNWLXPNUMK-UHFFFAOYSA-N 410.429 2.428 0 40 HEAB in-vitro COCCCn1c(SCC(=O)N2CCOCC2)nc2cc(Cl)ccc2c1=O 3296573 DMVMRRUSKQDPAH-UHFFFAOYSA-N 411.911 2.037 0 40 HEAB COc1ccc(CNC(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3)C2=O)cc1 3362304 GJCHFKXRVCXXDU-HXUWFJFHSA-N 401.850 2.432 0 40 HEAB CC(C)OCCCNc1nc2c(c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)n1C 5026577 VWSMWFZQXLBSTL-UHFFFAOYSA-N 419.913 2.362 0 40 HEAB NC(=O)[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 7327697 GPFOPHAABPBWGR-OAHLLOKOSA-N 403.483 2.378 0 40 HEAB COc1ccccc1CCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 7758893 XLAKSCDOQBHUCK-UHFFFAOYSA-N 404.488 2.287 0 40 HEAB O=C(C[C@@H]1C=CCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 8055036 RLRSNCYRAJBORK-MRXNPFEDSA-N 406.504 2.037 0 40 HEAB Cc1ccc(N2CCn3c2nn(CC(=O)Nc2cc(C)ccc2C)c(=O)c3=O)cc1 8849642 KNQQWXJOZBJXCG-UHFFFAOYSA-N 405.458 2.121 0 40 HEAB COc1ccc(OC)c(NC(=O)Cn2nc(Br)nc2Br)c1 9095720 FWJMECORIJDVOC-UHFFFAOYSA-N 420.061 2.459 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)OC)Oc2ccccc21 10009098 JJRDBVZYTDWDEX-QGZVFWFLSA-N 404.444 2.029 0 40 HEAB CC(C)C(=O)N1CCC(c2nc(N3CCC[C@H](C)C3)ncc2S(C)(=O)=O)CC1 12133501 SSRZLLHEWHVDCM-HNNXBMFYSA-N 408.568 2.478 0 40 HEAB COc1cccc(N2C(=O)[C@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1 12371584 YGCDOUMFPHRBGL-KEXUJGGDSA-N 421.428 2.266 0 40 HEAB CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)N1CC(=O)Nc2ccccc21)[C@@H](C)CC)C(=O)O 12889778 YIUVWIYYICLYRK-LUVWLHFXSA-N 418.494 2.185 0 40 HEAB biogenic O=C(CCc1ccccc1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 13036818 ZQBHKDQJUIOVRN-UHFFFAOYSA-N 413.485 2.492 0 40 HEAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)NC[C@H](c1ccco1)N(C)C)C2=O 13133706 NNRSXFOCZRKHNK-VTJXTGGHSA-N 404.511 2.135 0 40 HEAB C[C@@H](NC(=O)c1ccco1)C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1 14109889 KVLIGJRWQARXHF-GFCCVEGCSA-N 400.460 2.483 0 40 HEAB CSc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 16522225 WJQJGXMHNSXDIR-UHFFFAOYSA-N 423.535 2.493 0 40 HEAB CC(C)C(=O)N1CCCc2cc([C@H](O)CN3CCN(c4ncccn4)CC3)ccc21 19085765 RFMSKQPSWBFAFC-OAQYLSRUSA-N 409.534 2.267 0 40 HEAB COc1ccc(-c2nc3n(n2)[C@@H](CC(=O)Nc2ccc(NC(C)=O)cc2)C(=O)N3)cc1 20738231 MEYZJIVAVOIDJJ-KRWDZBQOSA-N 420.429 2.434 0 40 HEAB COc1ccc(OC)c(CC(=O)NCCc2ccc(S(=O)(=O)NC(C)C)cc2)c1 22227457 GUYHVSREOCAZPE-UHFFFAOYSA-N 420.531 2.292 0 40 HEAB C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)N2CCC(NS(=O)(=O)c3ccccc3)CC2)C1 25045495 IYRSTWUVAKCBCU-KZNAEPCWSA-N 407.580 2.322 0 40 HEAB CNS(=O)(=O)Cc1ccccc1CNC(=O)CCc1c(C)nc(SC)nc1C 27029994 GFLLFDOKUZFPJE-UHFFFAOYSA-N 422.576 2.114 0 40 HEAB Cc1c(Cl)cccc1NC(=O)CNC(=O)CN(C)C[C@@H]1COc2ccccc2O1 32739727 DQPYDIIQHLRAIG-OAHLLOKOSA-N 417.893 2.475 0 40 HEAB CSCC[C@H](C(=O)NCCCOCC(F)(F)F)N1C(=O)c2ccccc2C1=O 32809847 IOJXBITTYZMDPH-CQSZACIVSA-N 418.437 2.490 0 40 HEAB Cc1cc(NC(=O)CSc2nc(=O)n(C[C@H]3CCCO3)c3c2CCCC3)on1 36685783 SBGOABQJCLYINU-CYBMUJFWSA-N 404.492 2.328 0 40 HEAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)NC1CCCCC1)CC(=O)N2 40400172 BVPUBNNFVXTROB-ZDUSSCGKSA-N 411.462 2.397 0 40 HEAB CC(=O)Nc1nc(C(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)cs1 48366063 RNJOVYZUABPIQX-UHFFFAOYSA-N 408.443 2.212 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2C2OCCO2)cc1Br 60348820 ACMTUXSNILMTHP-ZDUSSCGKSA-N 406.298 2.374 0 40 HEAB CCCc1ccc(C(=O)N2CCC[C@@H](c3c(S(C)(=O)=O)cnc4ncnn34)C2)o1 72334969 UONKXUKLIOCFAI-CYBMUJFWSA-N 417.491 2.093 0 40 HEAB NC(=O)c1sc2ccccc2c1C[C@@H]1CCCCCN1C(=O)CCn1cnnn1 72370737 AVNNPFHIJJDKBK-AWEZNQCLSA-N 412.519 2.391 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)N(Cc2ccccc2)CC2(O)CCCC2)CC1 84811077 BTMUFQZEYUUWKG-UHFFFAOYSA-N 408.564 2.382 0 40 HEAB Cc1ccc(CN(CC(=O)O)C(=O)c2ccc(S(=O)(=O)N3CCCCC3)o2)cc1 95969958 URUDLEGUGQYRTK-UHFFFAOYSA-N 420.487 2.490 0 40 HEAB COc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@]2(CC(=O)O)C(=O)O)cc1OC 96318841 MAGNECABSRZVDU-PXAZEXFGSA-N 411.457 2.237 0 40 HEAB CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@H](O)[C@H](O)CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@H]3[C@H]1C 100060328 PLGNVFSTPJUFKJ-ULPJZKFRSA-N 419.562 2.128 0 40 HEAB biogenic,in-vitro CCOc1ncc(C2(O)[C@@H]3CCC[C@@H]2CN(C(=O)c2cccnc2)C3)c(OCC)n1 100152912 IBZLZUGLHYQLKR-IAGOWNOFSA-N 412.490 2.429 0 40 HEAB O=C1/C(=C\N[C@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1ccccc1F 101189254 PFUIUWBZIUWIML-RERGGYADSA-N 400.431 2.130 0 40 HEAB C[C@@H](NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C)[C@H]1C[C@@H]2CC[C@@H]1C2 103063936 VURUUZFRBGNENC-RGCMKSIDSA-N 422.576 2.254 0 40 HEAB CCOC(=O)[C@@]1(CN)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc2c(c1)OCO2 218167348 VZNMCNOMUINIOL-IRFCIJBXSA-N 417.483 2.172 0 40 HEAB COc1ccc(OC)c(N([C@@H](C)C(=O)N2CCc3ccccc3C2)S(C)(=O)=O)c1 220209761 SVDQJPBHVFBKGM-HNNXBMFYSA-N 418.515 2.443 0 40 HEAB COc1ccc(S(=O)(=O)NCCOc2cccc(C)c2)cc1N1C(=O)CCC1=O 225124278 LZAXLFSIOSPRHU-UHFFFAOYSA-N 418.471 2.014 0 40 HEAB CCn1cc(-c2noc(CNS(=O)(=O)c3ccc(Br)s3)n2)cn1 575414301 CUTGQMOGCXVDIK-UHFFFAOYSA-N 418.298 2.256 0 40 HEAB COCCN(C[C@H]1CCCN2CCCC[C@H]12)C(=O)c1ccc(Cn2cnnn2)cc1 583648143 FPAIKKOANXNREN-NHCUHLMSSA-N 412.538 2.075 0 40 HEAB biogenic Cc1ncsc1C(=O)N1CCO[C@](COc2ccc(Cl)cc2)(CC(N)=O)C1 585283279 CYMCDHATEFFZON-GOSISDBHSA-N 409.895 2.271 0 40 HEAB CN(C(=O)NC1CCCCC1)C1CN(c2ccc3nnc(-c4cccnc4)n3n2)C1 1775971656 SEMHDMLFXUWAAQ-UHFFFAOYSA-N 406.494 2.349 0 40 HEAB COCc1nsc(N2CCN(c3cc(C4CCOCC4)nc(SC)n3)CC2)n1 1888876002 MZHKODWYHKFPAS-UHFFFAOYSA-N 422.580 2.417 0 40 HEAB Cc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)c3cccnc3)C2)n(-c2nc3ccccc3[nH]2)n1 2332241552 GQBRCLSKSACMPQ-GDIGMMSISA-N 417.473 2.274 0 40 HEAB COc1cc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc(OC)c1OC 3458105 GHWHVJATQVXHCO-UHFFFAOYSA-N 405.451 2.296 0 40 HEAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(C[C@@H](O)c2ccccc2)C(=O)[C@]31C 4073137 CDAVCEAHROLKJJ-YKSBVNFPSA-N 419.481 2.352 0 40 HEAB biogenic Cc1cc(C)c2[nH]c(=O)c(CN(CCCO)C(=S)NC[C@@H]3CCCO3)cc2c1 4132722 SKFQJMYAGCEDGP-SFHVURJKSA-N 403.548 2.383 0 40 HEAB COC(=O)c1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 5201734 WQSGXVLYVBNQIK-HNNXBMFYSA-N 411.414 2.171 0 40 HEAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)Cc2ccc(N3CCCC3=O)cc2)C1=O 8159875 FVFZTJADGYPHDH-HSZRJFAPSA-N 420.469 2.244 0 40 HEAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnnn1Cc1ccccc1 8185480 ZBQSRNIAQPIHJM-INIZCTEOSA-N 411.487 2.112 0 40 HEAB Cc1csc(=O)n1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 8342731 XJAFZQSQGSPWFJ-UHFFFAOYSA-N 409.533 2.422 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)[C@H](C)n1cc(S(=O)(=O)N2CCCC2)ccc1=O 8345208 IVYZVQWHHLVACM-HOTGVXAUSA-N 415.515 2.172 0 40 HEAB NC(=O)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3F)c(F)c2)CC1 8810725 HHCWKSIQTFYMGB-UHFFFAOYSA-N 423.441 2.103 0 40 HEAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(O)nc(O)n(Cc2ccccc2)c1=O 9012718 GAFYNYNAOBLSGP-FQEVSTJZSA-N 418.453 2.428 0 40 HEAB biogenic Cn1cc(OCc2ccccc2)c(=O)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1 12165622 UZMNZHVJZYDBTB-UHFFFAOYSA-N 421.453 2.156 0 40 HEAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccsc3)CC2)c1 12907904 WXVOGIHTWVCUHX-AATRIKPKSA-N 404.513 2.497 0 40 HEAB CS(=O)(=O)N1CCC[C@H](C(=O)Nc2nnc(CCSc3ccccc3)o2)C1 13790678 RSOYOUAFZUQBRS-ZDUSSCGKSA-N 410.521 2.015 0 40 HEAB COc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)cc1OC 15324800 WWNJJZJBZASGPY-UHFFFAOYSA-N 404.488 2.481 0 40 HEAB CNc1nc([C@@H]2CCCN(C(C)=O)C2)nc2c1CN(C(=O)c1scnc1C)CC2 19710556 YTZXXZYYRJMRDU-CQSZACIVSA-N 414.535 2.208 0 40 HEAB Cc1nccn1CCC(=O)N1CCC[C@H](N(C)S(=O)(=O)c2cccc(F)c2)CC1 19749698 CYMHLOHBQZJCJF-SFHVURJKSA-N 422.526 2.423 0 40 HEAB CCOC(=O)[C@@]1(Cc2ccc(O)cc2)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@H]21 20150417 DGAIGWIEGQQYBQ-XHOYROJHSA-N 422.481 2.121 0 40 HEAB CCOC(=O)C1=C(CSc2ncnc3c2cnn3-c2ccccc2)NC(=O)N[C@H]1C 22357322 UGVZAFJZDCQMIF-LBPRGKRZSA-N 424.486 2.426 0 40 HEAB Cc1ccccc1CNC(=O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 22797473 LGYDLZDSAAJVKV-UHFFFAOYSA-N 408.546 2.484 0 40 HEAB COCCn1nnnc1[C@@H](c1ccncc1)N1CCN(c2cc(C)ccc2C)CC1 26438946 IJUSMZSVLJTSSI-OAQYLSRUSA-N 407.522 2.243 0 40 HEAB COc1cc(C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)ccc1OCC(=O)N1CCOCC1 34867712 WUSPYDMGPHPJMD-NUJGCVRESA-N 404.507 2.487 0 40 HEAB CCn1c(CNC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc2ccccc21 36398137 GZUCBLFOAWTQJW-HNNXBMFYSA-N 420.469 2.497 0 40 HEAB O=S(=O)(NCCOc1cc(N2CCCC2)ncn1)c1ccc2c(c1)CCCC2 36708030 SSGBSJPKVZFFQS-UHFFFAOYSA-N 402.520 2.313 0 40 HEAB CCS(=O)(=O)c1ccc(O)c(NC(=O)[C@@H](C)NC(=O)OCc2ccccc2)c1 40019973 QIDOFBFFJMMDFZ-CYBMUJFWSA-N 406.460 2.439 0 40 HEAB NS(=O)(=O)c1ccc(CCC(=O)NCc2cccnc2OC2CCCC2)cc1 40089450 LPAKUUUGUDHNQB-UHFFFAOYSA-N 403.504 2.299 0 40 HEAB CCCS(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)C1 40131875 SMBHDZDSFYHDJB-WMZOPIPTSA-N 422.526 2.217 0 40 HEAB NC(=O)c1ccccc1NS(=O)(=O)c1ccc(I)cc1 44268616 XIOSUBYZZFGLPW-UHFFFAOYSA-N 402.213 2.191 0 40 HEAB Cc1csc(NC(=O)C2CCN([C@H](C)C(=O)NC(=O)NC3CCCC3)CC2)n1 47264172 VHFGLWUYENLEHY-CYBMUJFWSA-N 407.540 2.259 0 40 HEAB O=C(Cn1nc2c(Sc3ccccc3)nccn2c1=O)Nc1ccc2c(c1)OCO2 49008787 MXJKSJHRFQQYDO-UHFFFAOYSA-N 421.438 2.410 0 40 HEAB O=C(CCS(=O)(=O)C1CCCC1)Nc1cccc(C(=O)Nc2cnccn2)c1 58148912 JPQHAHKESPRKMJ-UHFFFAOYSA-N 402.476 2.415 0 40 HEAB CNc1ccc(S(=O)(=O)NC)cc1NS(=O)(=O)c1cccc(C(F)(F)F)c1 60341723 JLLSBKKUQLAKJE-UHFFFAOYSA-N 423.438 2.456 0 40 HEAB COc1ccc(NC(=O)C2(NC(=O)[C@@H]3CC(=O)N(C(C)C)C3)CCCC2)cc1OC 72310323 GIPDLWATYMMVSR-OAHLLOKOSA-N 417.506 2.328 0 40 HEAB COCCCOC1CN(CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)C1 72312025 OOVWVIAZYWHAIW-CYBMUJFWSA-N 410.536 2.335 0 40 HEAB Cc1cccc(C)c1NC(=O)CN1CCC(n2nnn(-c3cccs3)c2=O)CC1 72337601 QNONWIKATJPCBN-UHFFFAOYSA-N 412.519 2.383 0 40 HEAB COc1ncc([C@@]2(O)CC[C@@H]3CN(Cc4ccccc4-n4cccn4)C[C@@H]32)c(OC)n1 72395407 IXSDSBPWARIWBL-ICPLQIHGSA-N 421.501 2.409 0 40 HEAB Cc1nc(Cc2ccccc2)sc1C(=O)N1CCN([C@H]2CCCCNC2=O)CC1 78878828 LIRKRFDNJWJYCE-SFHVURJKSA-N 412.559 2.469 0 40 HEAB CC(C)n1cc(CCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccccc21 79488882 CJKPASNHKYCYQV-IBGZPJMESA-N 417.575 2.486 0 40 HEAB Cc1[nH]c(=O)c(C(=O)N2CCN(Cc3cccc(O)c3)CC2)cc1Br 95944204 VEKAMTNOXXATML-UHFFFAOYSA-N 406.280 2.109 0 40 HEAB COc1ccc(CCN2C(=O)N[C@@H](CC(=O)Nc3cccc(NC(C)=O)c3)C2=O)cc1 96117751 JRKRTJFOGDYOQY-IBGZPJMESA-N 424.457 2.145 0 40 HEAB CC(=O)c1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)cc1 100033232 UOQDDJOQEXQNPV-OALUTQOASA-N 405.414 2.130 0 40 HEAB O=C1C[C@H](NC2CCN(c3ccc(Cl)nn3)CC2)C(=O)N1c1ccc(F)cc1 101163759 RCUVCDVVGNIPIR-HNNXBMFYSA-N 403.845 2.160 0 40 HEAB Cc1nc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCOCC3)C2)co1 257243287 IGEZQECFJLYQOS-PXNSSMCTSA-N 413.474 2.142 0 40 HEAB O=S(=O)(c1ccc(F)cc1)N1CC[C@H](c2ccnc(Nc3ncccn3)n2)C1 257259673 KZLSYELWMUKKJN-ZDUSSCGKSA-N 400.439 2.328 0 40 HEAB COc1cccc(CN2C[C@@]3(F)CN(C(=O)c4cnc(C)cc4O)C[C@@]3(F)C2=O)c1 306144068 YVIKPGOEVSDAMC-NHCUHLMSSA-N 417.412 2.019 0 40 HEAB CC[C@@H](C(=O)Nc1cccc(NC(=O)[C@@H](CC)N2CCCC2=O)c1)N1CCCC1=O 539640748 UEYLBQGNZDQSCE-HDICACEKSA-N 414.506 2.366 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCc2cnc3n2CCCC3)s1 551781003 MGRGDSRCHGZLAS-OAHLLOKOSA-N 408.549 2.059 0 40 HEAB CC[C@H]1Oc2ccc(S(=O)(=O)NC(=O)C3CCC(F)(F)CC3)cc2NC1=O 585281764 RBQHUBBTSOWYLY-CYBMUJFWSA-N 402.419 2.427 0 40 HEAB O=C(NCc1ccccc1Cn1ccnc1)N1CCN(C(=O)N2CCCCC2)CC1 612267109 KRUWYTPJLABVOJ-UHFFFAOYSA-N 410.522 2.365 0 40 HEAB O=S(=O)(NC1CCN(c2cnsn2)CC1)c1ccc(OC(F)(F)F)cc1 670889429 WDTGYMZJTRLBCX-UHFFFAOYSA-N 408.427 2.384 0 40 HEAB CN(C)c1ccc(C(=O)N(C)C2CN(c3ccc4nnc(C5CCC5)n4n3)C2)cc1 1565523436 OOGDZUYXKQEIDP-UHFFFAOYSA-N 405.506 2.419 0 40 HEAB CCCC(=O)Nc1cccc(CNS(=O)(=O)c2ccc3[nH]c(=O)cnc3c2)c1 1653630213 NGUNXXVWYFRCIK-UHFFFAOYSA-N 400.460 2.140 0 40 HEAB CCOc1ccc(C(=O)OCC(=O)Nc2nc(OC)cc(OC)n2)cc1OCC 3450736 UFECTGKSFINHTM-UHFFFAOYSA-N 405.407 2.087 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1 4303781 NMMJQMRQMYERHR-DBDOFBCQSA-N 421.446 2.198 0 40 HEAB CC[C@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1 4930036 XRXFXEZFHQBEQR-KRWDZBQOSA-N 413.497 2.386 0 40 HEAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)N1CCCc3ccccc31)C2=O 5067340 KLMDBRGRKYSIFI-IVZQSRNASA-N 413.474 2.010 0 40 HEAB COc1ccc(C(=O)N(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc1F 6984532 HUMSIVWSCLXCEQ-OAHLLOKOSA-N 409.483 2.279 0 40 HEAB NC(=O)c1ccccc1NCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9549083 ZCCLNONCUUYIPQ-UHFFFAOYSA-N 416.503 2.011 0 40 HEAB CCN(C(=O)[C@@H](C)OC(=O)c1cc2ccc(F)cc2nc1C)[C@H]1CCS(=O)(=O)C1 10927495 VZJLBFZMCMBYDK-CJNGLKHVSA-N 422.478 2.263 0 40 HEAB Cc1nn(C)cc1C1=NS(=O)(=O)N(C)C(C(=O)Nc2cccc(Cl)c2C)=C1 12155198 DWKYBLQFYZVGGA-UHFFFAOYSA-N 407.883 2.192 0 40 HEAB Nc1nc(CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)nc(Nc2ccccc2)n1 12641603 QREHLOSLDWSFGJ-OAQYLSRUSA-N 401.430 2.091 0 40 HEAB O=C(CCCC[C@@H]1[C@H]2NC(=O)N[C@@H]2CS1(=O)=O)Nc1ccc(Cl)c(Cl)c1 12799076 SLSKEPSDPGXTKG-NFAWXSAZSA-N 420.318 2.339 0 40 HEAB COC(=O)c1ccc(CN(C)C(=O)Cc2c(C)nc3nc(SC)nn3c2C)cc1 13016472 JWTVLQWGGIXKSP-UHFFFAOYSA-N 413.503 2.451 0 40 HEAB CC(=O)Nc1cccc(NC(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)c1 15842997 VWYNLMPGLAEZLE-LBPRGKRZSA-N 401.444 2.210 0 40 HEAB O=C(CCN1CCc2ccccc21)N1CCO[C@@H](c2nc(-c3ccncc3)no2)C1 19375424 AAJAXHFUMNHWJX-LJQANCHMSA-N 405.458 2.484 0 40 HEAB O=c1[nH]c(=O)c2cc(S(=O)(=O)Nc3cccc(CCc4ccccn4)c3)ccc2[nH]1 19401368 BTYXHWSULJBYRC-UHFFFAOYSA-N 422.466 2.197 0 40 HEAB CCOc1ccc(CN2CCc3nc(N4CCOCC4)nc(O)c3CC2)cc1OC 19533910 CBMKUZXVKYNYMU-UHFFFAOYSA-N 414.506 2.027 0 40 HEAB CNc1cc([C@@H]2CC(=O)N(C)C2)nc(C2CCN(C(=O)COc3ccccc3)CC2)n1 19697370 YHPNXZSBOUWZAR-QGZVFWFLSA-N 423.517 2.249 0 40 HEAB CCCN1CCC2(CC1)NC(=O)N([C@H]1CCCN(C(=O)c3cccc(F)c3)C1)C2=O 19700007 VTGGXGUWCCPUIH-SFHVURJKSA-N 416.497 2.227 0 40 HEAB CNc1nc(C2CCN(C)CC2)nc2c1CCN(C(=O)Cc1cccc(OC)c1)C2 19710688 OQDPSXDOSYZOKS-UHFFFAOYSA-N 409.534 2.464 0 40 HEAB Cc1nc2cc3c(cc2n1CC(=O)NCc1nnc(-c2ccccc2)o1)OCCO3 19718229 JKWHQCAUJPWKFG-UHFFFAOYSA-N 405.414 2.482 0 40 HEAB CCCn1c(=O)[nH]c(=O)c2c3c(cnc21)C(=O)C[C@H](c1ccc(OC)c(OC)c1)C3 19821237 YBMSZSZFWOMRLY-CYBMUJFWSA-N 409.442 2.425 0 40 HEAB COCCNC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 21273750 AQZCXMGPIQQKTJ-UHFFFAOYSA-N 414.886 2.433 0 40 HEAB CN(C)S(=O)(=O)c1ccc(OCCOC(=O)c2cncn2-c2ccccc2)cc1 21736448 KSTGVVDTRZGQDD-UHFFFAOYSA-N 415.471 2.358 0 40 HEAB CCCC1(CCC)NC(=O)N(CC(=O)Nc2ccc3c(c2)CCN3C(C)=O)C1=O 22017515 ZKPHTQQWNABEKC-UHFFFAOYSA-N 400.479 2.425 0 40 HEAB N=C(NC1=N[C@H](CC(=O)Nc2ccc3c(c2)OCCO3)C(O)=N1)Nc1ccccc1 22607372 YSRXAUUSIJMTBT-CQSZACIVSA-N 408.418 2.118 0 40 HEAB CC(=O)NCCCc1ccc(C(=O)COC(=O)c2ccc(Cn3cncn3)cc2)cc1 22989184 LFFWMQGOMZUTFF-UHFFFAOYSA-N 420.469 2.435 0 40 HEAB Cc1nn(CC(=O)N(C)[C@H](C)c2ccc(S(C)(=O)=O)cc2)c(=O)c2ccccc12 24759959 SXFPRDKSXVHERN-OAHLLOKOSA-N 413.499 2.328 0 40 HEAB O=C([C@H]1CCCO1)N1CCN(C[C@@H](O)Cn2c3ccccc3c3ccccc32)CC1 24947392 VMBACPRUKBNBLK-WZONZLPQSA-N 407.514 2.479 0 40 HEAB COc1ccc(-c2csc(NC(=O)[C@H]3CCCN3S(C)(=O)=O)n2)c(OC)c1 25319819 GUQBXUXCNSGURF-CQSZACIVSA-N 411.505 2.190 0 40 HEAB COc1ccc(S(=O)(=O)NCCCN2CCN(Cc3ccccc3)CC2)cc1 29231190 MTJRDHKZCYIJQE-UHFFFAOYSA-N 403.548 2.181 0 40 HEAB O=C(COc1ccccc1F)OCC(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1 32910256 AEXFWIOFFUGSDO-MRXNPFEDSA-N 419.430 2.092 0 40 HEAB O=C(c1cnn(-c2ccccc2)n1)N1CCN(C(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)CC1 38729502 MHYPFHWOLJEEMK-WOJBJXKFSA-N 419.460 2.495 0 40 HEAB Cc1ccc([C@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)C2CC2)cc1 40024478 WLTUVHPXPPNJNE-FQEVSTJZSA-N 417.531 2.236 0 40 HEAB COc1ccc(C[C@H](NC[C@H](O)CN2CCOCC2)c2ccc(OC)cc2)cc1 57993526 YNISYUGGABUNQW-REWPJTCUSA-N 400.519 2.270 0 40 HEAB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)NCc2ccco2)c(=O)c1CCO 67301501 JTECQAYHVLFXTN-UHFFFAOYSA-N 401.850 2.316 0 40 HEAB CS(=O)(=O)N1CCC[C@H](NC(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)C1 69665752 JAOVWIKXMHINPE-AWEZNQCLSA-N 422.528 2.340 0 40 HEAB O=C(NCC1CCN(C(=O)c2cccnc2)CC1)C(=O)Nc1ccccc1Cl 70894204 ORUGOXUEWBZFEJ-UHFFFAOYSA-N 400.866 2.342 0 40 HEAB CCN(CC)C(=O)[C@H]1CN(Cc2ccccn2)C[C@@]12CCc1ccccc1C(=O)N2 72334369 MKRSULVZNGRXKE-QPPBQGQZSA-N 406.530 2.497 0 40 HEAB COCC(=O)N1CCC[C@H](c2nc(C)c3c(n2)N(Cc2cccc(F)c2)C(=O)C3)C1 72371935 PJFXHAOTMJGRGA-INIZCTEOSA-N 412.465 2.366 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)N2CCN(C(C)=O)C3(CCCCC3)C2)cc(C)c1C 89585647 ASEMRVJHVCOQNU-UHFFFAOYSA-N 421.563 2.219 0 40 HEAB CCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCC3CC3)C3(CCOCC3)C2)cc1 96240856 FPMTYJNCDCGKBP-IBGZPJMESA-N 406.548 2.193 0 40 HEAB CCOC(=O)/C=C1/SCC(=O)N1CCOC(=O)c1cc(Cl)c(N)cc1OC 96889631 AOUAUAUIKUHZFA-OVCLIPMQSA-N 414.867 2.068 0 40 HEAB CC(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@H]1c1ccccc1NS(C)(=O)=O 97105860 KHSKLJFZMLAGQF-KRWDZBQOSA-N 401.444 2.484 0 40 HEAB C[C@@H](C(=O)OCC(=O)Nc1ccccc1OC(F)F)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 102141828 KHPONAHKIUXRND-YNEHKIRRSA-N 422.384 2.109 0 40 HEAB COC(=O)c1cn(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c2ccccc12 222593674 MBJDVUKACDMBEM-UHFFFAOYSA-N 415.471 2.381 0 40 HEAB COc1ccccc1OCCNS(=O)(=O)c1ccc(N2CCCC2=O)c(C)c1 224375477 DUQAHXLVUSUOAS-UHFFFAOYSA-N 404.488 2.488 0 40 HEAB Cc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1S(=O)(=O)N1CCCC1 225253160 LVPOQYMQKKFNCF-KRWDZBQOSA-N 416.499 2.349 0 40 HEAB Cc1nc(N2CCN(S(=O)(=O)CCC(F)(F)F)CC2)cc(C(F)(F)F)n1 225734974 XMPXPXRTHSVCGN-UHFFFAOYSA-N 406.352 2.208 0 40 HEAB Cc1ccccc1OCC(=O)N1CCOC[C@@]2(CC[C@@H](CNc3ncccn3)O2)C1 248025430 NXVFZTRIPVTRCH-PGRDOPGGSA-N 412.490 2.053 0 40 HEAB C[C@@]12C[C@H](c3ccccc3)N(C(=O)CCN3CCCC3=O)[C@@H]1CCC[C@@H](O)[C@@H]2O 257243562 IHNYTKPRGYVECA-MIGIFJNASA-N 400.519 2.253 0 40 HEAB CCS(=O)(=O)N1CCC[C@H](C(=O)N(C)Cc2nc(-c3ccc(C)cc3)no2)C1 260507841 OQFXESQTEGSCDK-INIZCTEOSA-N 406.508 2.065 0 40 HEAB O=c1c(=O)n2c(nn1Cc1cccs1)[C@@]1(CCN(Cc3cccc(F)c3)C1)CC2 306131412 KDWABVXMLRJXSL-NRFANRHFSA-N 412.490 2.201 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(OC)cc2)cc1C 408616586 AHRKIHDMIBMGES-HNNXBMFYSA-N 406.504 2.386 0 40 HEAB COC[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)C1 408701514 ZBSNCIGWGCOTTF-RDJZCZTQSA-N 412.552 2.370 0 40 HEAB CCN1CCC[C@H]1CNC(=O)C(=O)Nc1ccccc1C(=O)NCc1cccc(C)c1 408710085 OCPWRGAWCHRESO-IBGZPJMESA-N 422.529 2.464 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCO)c1cc(C)cc(C)c1 409390716 VLUFSPMQLDUVLN-UHFFFAOYSA-N 420.531 2.314 0 40 HEAB COCC(=O)N[C@H]1[C@H](c2ccccc2)N(C(=O)c2ccccc2F)CC[C@@]1(C)O 514290118 SDSBYUBVHYACTK-JAXLGGSGSA-N 400.450 2.295 0 40 HEAB biogenic,in-vitro O=C(Nc1cc(C2CC2)nn1[C@H]1CCS(=O)(=O)C1)c1cccc2c1OCCO2 525028795 BCNOIOAHNOKFCN-ZDUSSCGKSA-N 403.460 2.144 0 40 HEAB CN1CCN(C(=O)[C@@H]2CN(CC3CCOCC3)[C@H]3c4cc(F)ccc4OC[C@@H]23)CC1 1772595492 BERKSSQCVCOWHG-URVUXULASA-N 417.525 2.008 0 40 HEAB COc1cccc(-n2ccn(C[C@H]3CC(=O)N(Cc4ccccc4)C3)c(=O)c2=O)c1 1889257069 TUDSWIMFBNBYMW-GOSISDBHSA-N 405.454 2.057 0 40 HEAB COc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 3314505 YKUGMIXOMAPMRQ-UHFFFAOYSA-N 424.906 2.300 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nnc(CC)s2)cc1 4511575 VKQCUAUFLMHKTN-AWEZNQCLSA-N 410.521 2.291 0 40 HEAB COc1ccc(NC(=O)[C@H]2CC(=O)N=C(N3CCN(c4cccc(C)c4)CC3)N2)cc1 4915008 SIVLAAYZGUCVFS-HXUWFJFHSA-N 421.501 2.009 0 40 HEAB O=C(c1ccc(Cl)c(N2CCCCS2(=O)=O)c1)N1CCC2(CC1)OCCO2 5099862 PGOWKSFQMRWVJS-UHFFFAOYSA-N 414.911 2.249 0 40 HEAB COc1ccc2sc(N(Cc3ccccn3)C(=O)CN3C(=O)CCC3=O)nc2c1 5265000 CIBLCUBFDPVWEB-UHFFFAOYSA-N 410.455 2.382 0 40 HEAB Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c(C)c1 5823852 KZIAVYDPORVNKF-UHFFFAOYSA-N 406.479 2.354 0 40 HEAB COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2nc(C)c(C)s2)c1 6552096 XZHWENZYYHAXPJ-UHFFFAOYSA-N 406.493 2.484 0 40 HEAB NC(=O)c1ccsc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 7599942 FCAGAWOCKPTOKZ-UHFFFAOYSA-N 411.480 2.026 0 40 HEAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1 7681694 KZPWMSPLNIDLSR-UHFFFAOYSA-N 414.336 2.160 0 40 HEAB C[C@@H](NC(=O)Cn1nnc(COc2ccccc2)n1)c1ccc(-n2ccnc2)cc1 8719951 ADZJOAWNUHVQBK-MRXNPFEDSA-N 403.446 2.315 0 40 HEAB Nn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cccs1 8726038 UDNHTORQZANEIH-UHFFFAOYSA-N 400.533 2.161 0 40 HEAB CC[C@@H](C)NS(=O)(=O)c1cccc(C(=O)NCc2ccc(C(=O)OC)cc2)c1 9460122 JFRQRYSBNBKHGB-CQSZACIVSA-N 404.488 2.480 0 40 HEAB COc1cc(OC)nc(NC(=O)COC(=O)C(C)(C)Oc2ccc(Cl)cc2)n1 11151956 MTTWHPQQSXHPBV-UHFFFAOYSA-N 409.826 2.487 0 40 HEAB O=C(CSc1ccc(NC(=O)c2ccco2)nn1)NCc1ccc2c(c1)OCO2 11739189 WGHBMFWHQHDPMC-UHFFFAOYSA-N 412.427 2.459 0 40 HEAB C[C@@H](c1ccccn1)N(CCCO)S(=O)(=O)c1ccc2c(c1)NC(=O)C(C)(C)O2 12148075 DSUKKCZAZIALAS-AWEZNQCLSA-N 419.503 2.325 0 40 HEAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@H](NC(=O)C[C@H]2CCS(=O)(=O)C2)C1 12238355 WUMHGXUMLKIJSL-RHSMWYFYSA-N 414.531 2.493 0 40 HEAB CC(C)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1 12791303 NYNXAFAYVKNNGQ-UHFFFAOYSA-N 411.543 2.215 0 40 HEAB Cc1cc(C)n2nc(C(=O)Nc3ccccc3C(=O)N3C[C@H](C)O[C@@H](C)C3)nc2n1 12792688 OMSQKMGPZOVCDM-GJZGRUSLSA-N 408.462 2.243 0 40 HEAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CNC(=O)c1ccc(C(F)(F)F)cc1 12822031 IEJOLNDCFVUVTI-UHFFFAOYSA-N 418.375 2.330 0 40 HEAB C[C@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 13127467 CZZHHBTWUSYDBA-ONGXEEELSA-N 420.520 2.418 0 40 HEAB COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(Cc5ccco5)C(=O)[C@@H]24)O3)c(OC)c1 15894257 NXAYTYPSBKIVNE-UYZIEWPDSA-N 410.426 2.218 0 40 HEAB biogenic CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)COc2ccccc2)CC1 17089264 NOSWETVOMHLOPG-UHFFFAOYSA-N 412.515 2.247 0 40 HEAB Cc1cccc(Nc2noc3c2CN(C(=O)CC[C@]2(C)NC(=O)NC2=O)CC3)c1C 19235655 PJECHTCIXAAKPU-NRFANRHFSA-N 411.462 2.298 0 40 HEAB COC(=O)c1sccc1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 19358888 MVWJVKHEARRMMP-UHFFFAOYSA-N 417.487 2.020 0 40 HEAB COc1ccccc1CC(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(C(C)C)CC2 19448281 YBWXFNYIDKBEAY-LJQANCHMSA-N 410.518 2.451 0 40 HEAB CC1CCC(CNC(=O)c2cc(C3CC3)n([C@@H]3CCS(=O)(=O)C3)n2)(N(C)C)CC1 19495941 SQXXULBFSKPVHJ-FIWNRLKKSA-N 422.595 2.360 0 40 HEAB COc1ccc(F)c([C@@H]2NC(=O)CC[C@H]2NCc2cn(CC(N)=O)c3ccccc23)c1 19552673 LYFOJMJASORVKO-XXBNENTESA-N 424.476 2.384 0 40 HEAB O=C(NC[C@@H](c1cccnc1)N1CCOCC1)C1(c2cccc(F)c2)CCOCC1 19662043 MEBOBWBJMCGTJG-NRFANRHFSA-N 413.493 2.459 0 40 HEAB CCc1cc(C(=O)N2CCC(Oc3cccc(C)c3)CC2)c2c(=O)[nH]c(=O)n(C)c2n1 19663549 OYMVABHTOWRXJT-UHFFFAOYSA-N 422.485 2.176 0 40 HEAB O=C(c1ccco1)N1CCN(C(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)CC1 20729740 NEWBPTFYUUGLMM-AWEZNQCLSA-N 401.850 2.271 0 40 HEAB COCCn1nc(C(=O)N(Cc2cccc(Br)c2)C2CC2)ccc1=O 23112960 QYINJISMTKRNHI-UHFFFAOYSA-N 406.280 2.457 0 40 HEAB COC(=O)C(C)(C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H](C)C2)c1 23152483 QJVZCDJWYXYPKF-LBPRGKRZSA-N 416.927 2.442 0 40 HEAB CNC(=O)[C@H]1CN(C(=O)Cc2c(F)c(F)c(F)c(F)c2F)c2ccccc2O1 24707523 PYAHCSCZVXTJHA-LLVKDONJSA-N 400.303 2.465 0 40 HEAB O=C(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)N1CCN(Cc2cccc3ccccc23)CC1 29964052 RLFKSUUZFJXGCH-UHFFFAOYSA-N 414.465 2.328 0 40 HEAB O=C(Cn1cccc2c(=O)n(Cc3cccs3)c(=O)nc1-2)Nc1cccc(F)c1 32616291 BWEORGSJRNGLAT-UHFFFAOYSA-N 410.430 2.397 0 40 HEAB CC[C@@H]1c2ccsc2CCN1C(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1 32781375 GHDWDHPTACZDBG-MRXNPFEDSA-N 409.533 2.247 0 40 HEAB O=C(Nc1cccc(S(=O)(=O)NC2CC2)c1)[C@@H]1CC(c2cccc(F)c2)=NO1 32833448 CBXKCGOCVWLWQV-SFHVURJKSA-N 403.435 2.398 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccccc2Cl)cc1OC 33660135 JNQLKGNGVSXANV-LBPRGKRZSA-N 412.895 2.340 0 40 HEAB Cc1cc(N(C)C)nc(NCCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1 38670734 SGFQYEMOYANACC-UHFFFAOYSA-N 403.430 2.260 0 40 HEAB COc1ccc(C)cc1NC(=O)CNC(=O)CS[C@H](C)C(=O)Nc1cc(C)on1 40056908 AYYSAWBVIIULDK-CYBMUJFWSA-N 420.491 2.115 0 40 HEAB O=C(CSc1nnnn1C1CC1)Oc1ccc(I)cc1 47441215 BMFNAFYJDDNXLJ-UHFFFAOYSA-N 402.217 2.310 0 40 HEAB Cc1cc(C(=O)N2CCN(C(=O)Nc3cccc(N4CCNC4=O)c3)CC2)c(C)o1 48078740 CFSCJYYJHRJOJU-UHFFFAOYSA-N 411.462 2.416 0 40 HEAB CC(C)[C@H](N[C@@H](C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1 48265258 SFQXDKSKLLVNDO-JXFKEZNVSA-N 403.548 2.368 0 40 HEAB COCCn1nc(C(=O)NCc2ccc(CN3C[C@@H](C)C[C@H](C)C3)cc2)ccc1=O 48310385 LJLPUPDRWIFLGK-ROUUACIJSA-N 412.534 2.298 0 40 HEAB CCN1c2ncccc2C(=O)NC12CCN(C(=O)[C@H](C)Cn1nc(C)cc1C)CC2 72347133 GERMYILMSIBLBB-OAHLLOKOSA-N 410.522 2.120 0 40 HEAB O=C(CN1C(=O)COc2cc(Br)ccc21)NC1(C(=O)O)CCCCC1 95350261 YQIUGXNMYRLTNC-UHFFFAOYSA-N 411.252 2.078 0 40 HEAB C[C@@H]1CCC[C@H](NC(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)[C@@H]1C 95381665 QEBTYJDMOUGCPN-HLIPFELVSA-N 404.530 2.323 0 40 HEAB CCN(CC)C(=O)N1CCC[C@H](C(=O)NC2CCN([C@H]3CCCC[C@@H]3O)CC2)C1 95427348 MKXJLSLUFDCLST-IHPCNDPISA-N 408.587 2.044 0 40 HEAB C[C@@H](NC(=O)Cc1nc2[nH]c3c(c(=O)n2n1)CCCC3)c1ccc2c(c1)CCCO2 100772220 LTMHZZACXFKJBF-CYBMUJFWSA-N 407.474 2.041 0 40 HEAB O=C(Nc1ccccc1O)C1CCN([C@@H]2CC(=O)N(Cc3ccccc3)C2=O)CC1 101490844 COWNEYFKDNGWEW-LJQANCHMSA-N 407.470 2.370 0 40 HEAB COc1ccc(CN(C)C(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c(OC)c1OC 102397146 YQXYGVRZVHSDGM-IYBDPMFKSA-N 418.490 2.236 0 40 HEAB OC[C@H]1O[C@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 205605627 AHFWIQIYAXSLBA-QNDFHXLGSA-N 404.459 2.146 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@H](CC)N(c2ccccc2F)S(C)(=O)=O)CC1 220594068 PBVBZVAGSRYVJL-INIZCTEOSA-N 414.499 2.172 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)ccc1OC 223785759 RTMIJTPZYVMVPT-UHFFFAOYSA-N 417.487 2.373 0 40 HEAB O=C(CCCN1C(=O)c2ccccc2S1(=O)=O)NCCOc1ccc(Cl)cc1 224554259 TWPWWRNGENVWSK-UHFFFAOYSA-N 422.890 2.460 0 40 HEAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NS(=O)(=O)c1nnc(NC(C)=O)s1 225339539 GFUPRNNFYNZOLX-GFCCVEGCSA-N 412.493 2.086 0 40 HEAB CCN1CCN(C(=O)CCn2cnnn2)[C@@H](Cc2cccc(-c3cccs3)c2)C1=O 257296121 RBIUZQQUNZKOMS-SFHVURJKSA-N 424.530 2.094 0 40 HEAB COc1ccc(N2C[C@H]3C[C@@]3(C(=O)Nc3ccc(OC)cc3OC)S2(=O)=O)cc1 260832598 KSKISHDSYPJHBV-ZUOKHONESA-N 418.471 2.260 0 40 HEAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OCC)c(NC(=O)CC)c2)CC1 408696356 AHDBNSWIBYVZPX-UHFFFAOYSA-N 412.508 2.398 0 40 HEAB C[C@@H]1C[C@@H]1C(=O)N1CCC[C@H](N2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)C1 409412759 YOZQFRRGZLGRGO-HOJAQTOUSA-N 424.545 2.220 0 40 HEAB O=C(NCC1(N2CCOCC2)CCSCC1)C(=O)Nc1ccc(F)c(Cl)c1 1775974491 TXCPCWHVRMRNJJ-UHFFFAOYSA-N 415.918 2.132 0 40 HEAB CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)N1CCOCC1 904978 AUMPVFOQGFEVHL-UHFFFAOYSA-N 413.503 2.376 0 40 HEAB CCC(=O)N(Cc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 1068366 WYWLNWCNPKDVDJ-KRWDZBQOSA-N 410.426 2.495 0 40 HEAB O=C(NC[C@H]1COc2ccccc2O1)[C@H]1CCCCN1S(=O)(=O)c1ccccc1 3424602 KRWHAXWZARLQDS-FUHWJXTLSA-N 416.499 2.186 0 40 HEAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CCN1C(=O)c2ccccc2C1=O 7706226 CUGUOMWBPCPSDV-HNNXBMFYSA-N 403.442 2.473 0 40 HEAB CCOc1ccc(NC(=O)Cn2ccn(-c3ccc(F)c(F)c3)c(=O)c2=O)cc1 8588338 SEHFXTZQEKJMNY-UHFFFAOYSA-N 401.369 2.315 0 40 HEAB C[C@@H](NC(=O)Cn1c(S(C)(=O)=O)nc2ccccc21)c1ccc2c(c1)OCCO2 12507124 LACHGKPVRGPVTG-CYBMUJFWSA-N 415.471 2.088 0 40 HEAB CN(C)S(=O)(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)O)ccc2Cl)c1 12541626 UVCZKJSUVRQNPT-UHFFFAOYSA-N 418.880 2.089 0 40 HEAB COc1cc(/C=C/C(=O)OCC(=O)N[C@@H](C)CCC(C)C)ccc1OCC(N)=O 12938804 BMCSBEOXTFHFBY-HQPKTYMTSA-N 406.479 2.057 0 40 HEAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CNC(=O)c1ccc(F)cc1 12942619 HRBLSTRYHYTMHM-UHFFFAOYSA-N 416.840 2.494 0 40 HEAB O=S1(=O)C[C@H](NCCc2ccc(Cl)cc2)[C@@H](S(=O)(=O)c2ccccc2)C1 13371284 WWKAIHYMJOGGKI-ROUUACIJSA-N 413.948 2.112 0 40 HEAB COC(=O)Cc1c(C)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]c1=O 13611810 GZCZSIHTGORYFR-UHFFFAOYSA-N 410.396 2.139 0 40 HEAB O=C1CN(C(=O)COc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)CCN1 13693133 DFHRYIISSNODRD-UHFFFAOYSA-N 412.829 2.451 0 40 HEAB COc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc(Cl)cc2)CN=3)cc1OC 13712599 PGAANSGJINFIQZ-ZDLGFXPLSA-N 415.902 2.464 0 40 HEAB CS(=O)(=O)NCCc1ccc(C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)s1 14201650 MZUNXTPGJQUWAF-KRWDZBQOSA-N 422.528 2.017 0 40 HEAB CCc1nccn1CC1(O)CCN(C(=O)[C@H](CC)Oc2ccc3c(c2)OCO3)CC1 19523604 YVZWDPFQMIRLIR-KRWDZBQOSA-N 415.490 2.385 0 40 HEAB COC(=O)c1ccc(C(=O)N2CCC[C@H](Cn3nnc(-c4ccccn4)n3)C2)cc1 19592531 GARBIKSOQJNEQP-HNNXBMFYSA-N 406.446 2.074 0 40 HEAB O=C(NC[C@H](c1cccnc1)N1CCOCC1)C1(c2ccccc2F)CCOCC1 19662280 KIRMJSHOCHRDGE-OAQYLSRUSA-N 413.493 2.459 0 40 HEAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccccc1 24911697 YCUPLCLYJOCJII-HNNXBMFYSA-N 403.504 2.474 0 40 HEAB C[C@@H](NC(=O)CCc1nc(-c2ccccc2)no1)c1ccc(S(N)(=O)=O)cc1 27324083 LXRXEXHHWJUAJO-CYBMUJFWSA-N 400.460 2.194 0 40 HEAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)[nH]c2c1C(=O)CCC2 32674948 YYAVXAUDLDPVBS-UHFFFAOYSA-N 419.478 2.128 0 40 HEAB C[C@H]1C(=O)N(C[C@H](O)COCc2ccc3c(c2)OCO3)C(=O)N1c1ccc(F)cc1 32750999 UVSMLZHRBKWLDL-GUYCJALGSA-N 416.405 2.289 0 40 HEAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(O)nn2)sc2c1CC[C@H](C)C2 32936166 HQWJIODHUAWAFR-JTQLQIEISA-N 419.459 2.341 0 40 HEAB NC(=O)c1ccccc1NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1 36393309 SVJCCILYZDQKOY-UHFFFAOYSA-N 401.488 2.141 0 40 HEAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)COC(=O)c2ccoc2C)CC1 40023651 ACIPAIMPCLUJQO-UHFFFAOYSA-N 413.474 2.145 0 40 HEAB O=C(Cc1noc(C(=O)NCCc2ccc(O)cc2)n1)Nc1cccc2ncccc12 40286523 UTTZKAQDBIJHCF-UHFFFAOYSA-N 417.425 2.477 0 40 HEAB CCN(CC)C(=O)CNC(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O 48356423 ZHEOYSMNFXLXGM-UHFFFAOYSA-N 410.396 2.158 0 40 HEAB Cc1ccc(S(=O)(=O)NCCNc2ccc(S(=O)(=O)C(F)F)cc2)cc1 51677951 MPKNEWDFCMLHRE-UHFFFAOYSA-N 404.460 2.382 0 40 HEAB O=C(NCCOc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2cccnc2)CC1 60705772 QEUXCLGKIHNCCN-UHFFFAOYSA-N 423.922 2.331 0 40 HEAB O=C(C[C@@H](CN1CCN(Cc2cccnc2)CC1)C(=O)O)Nc1ccc(F)cc1 71280342 DCIQWPATEKFZHD-KRWDZBQOSA-N 400.454 2.068 0 40 HEAB CNc1nc([C@H]2CCCN(C)C2)nc2c1CN(S(=O)(=O)c1ccc(F)cc1)CC2 72372303 APQVMYKYXHWRRT-AWEZNQCLSA-N 419.526 2.214 0 40 HEAB COc1ccccc1C(=O)NCCC(=O)N[C@H]1CC(=O)N(C)[C@H]1c1ccc(F)cc1 89374720 OYDIDWSIVYWFPB-UWJYYQICSA-N 413.449 2.042 0 40 HEAB O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccnn1Cc1cccc(Cl)c1 100798886 UHBCSPNBWPOSQX-KODHJQJWSA-N 410.861 2.330 0 40 HEAB O=C(CCN1C(=O)c2ccccc2C1=O)NCCSc1nc(-c2ccccc2)n[nH]1 225874835 IAZNFFHZOCMTJG-UHFFFAOYSA-N 421.482 2.366 0 40 HEAB CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)N1C[C@H](C)O[C@H](C)C1 245265823 IGWYROCOYDHIOF-NRUGXNMXSA-N 404.507 2.399 0 40 HEAB CCN(CC)CCNC(=O)[C@@H]1C[C@H]2CC[C@H]1C[C@@]21NC(=O)c2ccc(OC)cc2O1 247950261 LMFWRRWMWGNVMT-GVKACGJPSA-N 415.534 2.408 0 40 HEAB CCOC(=O)CN1C(=O)S/C(=C/c2cccc(OC)c2O[C@@H](C)C(=O)O)C1=O 409233971 IVKNMVMLUAXEPA-XNFYSYIQSA-N 409.416 2.147 0 40 HEAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCC(N)=O 409241274 QSRCICMVSQDLSP-LICLKQGHSA-N 409.442 2.351 0 40 HEAB C[C@H](CNC(=O)[C@@H]1CCCC[C@H]1C(=O)NC[C@@H](C)Cn1ccnc1)Cn1ccnc1 534882224 OZXXWJOGGHHXGU-UAFMIMERSA-N 414.554 2.091 0 40 HEAB CC(C)NC(=O)CN(C)Cc1nc(C(C)(C)NC(=O)c2cccc(Cl)c2)no1 579054674 IDJXUBONXUFFNE-UHFFFAOYSA-N 407.902 2.345 0 40 HEAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2N)cc1 2372209 ASQOIYCEKZZONP-UHFFFAOYSA-N 413.459 2.185 0 40 HEAB CCOC(=O)[C@@](NC(=O)NCCc1ccc(OC)c(OC)c1)(OCC)C(F)(F)F 4208052 CMHKSETUWYKIKX-QGZVFWFLSA-N 422.400 2.404 0 40 HEAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCOCC2)c2sccc23)cc1 4316128 JWJYTWHVRSWRAZ-UHFFFAOYSA-N 415.500 2.317 0 40 HEAB CCN(C(=O)CSC1=Nc2ccccc2[C@H]2CC=NN12)[C@@H]1CCS(=O)(=O)C1 6779590 ZKCKHGGIGUAFKK-CZUORRHYSA-N 406.533 2.189 0 40 HEAB CCCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)n[nH]c1=O 7526616 ARFZMGFPMNOJPO-UHFFFAOYSA-N 410.521 2.439 0 40 HEAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 8280271 PIFRHDVGEBSALD-GOSISDBHSA-N 421.453 2.215 0 40 HEAB CCc1ccccc1NC(=O)CNC(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O 8502707 BQJBOJBAGHWKNV-QHCPKHFHSA-N 422.485 2.079 0 40 HEAB COc1cc(OC)c([C@@H]2N=C(N3CCCCC3)Nc3nc(C)cc(=O)n32)cc1OC 9289419 TYRXUOQNHRBTMB-LJQANCHMSA-N 413.478 2.392 0 40 HEAB COc1ccccc1-n1c(=O)[nH]c(O)c([C@H]2c3[nH]c4ccccc4c3CCN2C)c1=O 9332633 OUQZQSNNIGHABI-FQEVSTJZSA-N 418.453 2.299 0 40 HEAB biogenic COc1ccc(OCC(=O)Nn2cnc3c(cnn3-c3ccc(C)cc3)c2=O)cc1 10251581 KYWLRPADQYBVKB-UHFFFAOYSA-N 405.414 2.048 0 40 HEAB Cc1nc2cc([C@@H]3CCCN(C(=O)c4n[nH]c(=O)c5ccccc45)C3)nn2c(O)c1C 12134305 KHHUYKLWPOJXQO-CQSZACIVSA-N 418.457 2.308 0 40 HEAB CC(C)COC(=O)Nc1nc(CC(=O)N2CCN(C(=O)c3ccco3)CC2)cs1 12440530 MYIQGKGFYDYBLA-UHFFFAOYSA-N 420.491 2.468 0 40 HEAB O=S1(=O)C[C@H](NCc2ccccc2Cl)[C@@H](S(=O)(=O)c2cccs2)C1 13371114 RBWRNDFRXDOEIN-KBPBESRZSA-N 405.950 2.131 0 40 HEAB COc1cccc(Cn2c(NCc3ccc(C)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 13511027 NHJUMKBMVLUYTF-UHFFFAOYSA-N 419.485 2.411 0 40 HEAB CCS(=O)(=O)N(CC(=O)NCCCc1ccccc1)c1ccc2c(c1)OCCO2 13669289 ZWAYLJJMJFIVJC-UHFFFAOYSA-N 418.515 2.363 0 40 HEAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(S(C)(=O)=O)cc1 14185725 HSLGFWSOGFADGH-GOSISDBHSA-N 400.456 2.086 0 40 HEAB CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(C(=O)OCC)cc2)ccc1OC 16681839 RFZCSWQVPYTWQE-UHFFFAOYSA-N 406.460 2.422 0 40 HEAB CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@H]2CN(C(=O)C(C)(C)C)CCO2)n1 19691186 JCJZLFLNMCECPD-QGZVFWFLSA-N 411.506 2.255 0 40 HEAB CCOC(=O)c1sc(NC(=O)CN2C[C@H](C)O[C@@H](C)C2)c(C(=O)OCC)c1C 19901528 DZGSZGHIIGWSGK-RYUDHWBXSA-N 412.508 2.458 0 40 HEAB C[C@H]1Cc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2N1S(C)(=O)=O 20893062 IEUHOKOHGDDOMS-KRWDZBQOSA-N 413.543 2.355 0 40 HEAB N/C(=C/C(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F 22065544 RLSFDUAUKXKPCZ-WEVVVXLNSA-N 405.302 2.142 0 40 HEAB O=C(c1ccc2ccccc2n1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 22882282 TYZOIBXQYIKMAW-UHFFFAOYSA-N 402.520 2.113 0 40 HEAB Cc1cc(Cl)c(C)c(S(=O)(=O)NC2CCN(S(C)(=O)=O)CC2)c1Cl 32771444 MOFBXQDCBGABOC-UHFFFAOYSA-N 415.364 2.313 0 40 HEAB CN(Cc1ccco1)S(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2 32825638 ICYQTKLJPCEPJS-UHFFFAOYSA-N 401.238 2.194 0 40 HEAB NC(=O)c1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)c1 32900256 WKUHVKAHAJSOEZ-LBPRGKRZSA-N 413.908 2.292 0 40 HEAB Cc1ccc(-c2nnn(CC(=O)N3CCC[C@H](c4nnc5ccccn45)C3)n2)cc1 32904419 GZHZFXKCGIFNRN-KRWDZBQOSA-N 402.462 2.097 0 40 HEAB COCCNS(=O)(=O)c1ccc(C(=O)N2CCCc3cc(OC)ccc32)cc1 32905124 ADAJMYGGZVDSFR-UHFFFAOYSA-N 404.488 2.213 0 40 HEAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@H]1c1cccnc1 36579981 PFWFDYWHPFKBKC-UYAOXDASSA-N 405.458 2.246 0 40 HEAB biogenic O=C(c1cnn(-c2ccccc2)n1)N1CCN(C(=O)[C@@H]2C[C@H]2c2cccs2)CC1 38730558 WFWTXIJDADDMDX-IAGOWNOFSA-N 407.499 2.417 0 40 HEAB COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1 40071079 DVFSLGZDRQMWOG-XLIONFOSSA-N 408.454 2.175 0 40 HEAB CCCCCCn1c(N2CCN(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952441 ILRSWWQLQMCSHH-UHFFFAOYSA-N 424.549 2.326 0 40 HEAB Cc1cc(=O)oc2cc(NC(=O)NCCNS(=O)(=O)Cc3ccccc3)ccc12 58208890 NUUCVJRXNWPQML-UHFFFAOYSA-N 415.471 2.343 0 40 HEAB Cn1c(=O)c2c(c(-c3ccccc3)cn2C)n(CC(=O)Nc2ccccc2F)c1=O 67235302 CMNTYLBTWQGVGI-UHFFFAOYSA-N 406.417 2.484 0 40 HEAB COc1ccccc1NC(=O)c1nnn(CC(=O)Nc2ccc3c(c2)OCCO3)c1C 67322481 KUWSBKISOAWHSC-UHFFFAOYSA-N 423.429 2.257 0 40 HEAB O=C(C[C@@H](CN1CCN(c2ccc(F)cc2)CC1)C(=O)O)Nc1cccc(O)c1 71282964 FBYPPBIJQJZPNZ-HNNXBMFYSA-N 401.438 2.383 0 40 HEAB CN1C(=O)CO[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]1c1cccc(F)c1 72241650 VJEWWZINAHLPGT-YADHBBJMSA-N 411.477 2.068 0 40 HEAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN(C[C@@H]2CCOC2)CC1 72314226 PVVBYURAADNYBB-LPHOPBHVSA-N 407.942 2.275 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)c1cnc(O)n(Cc2ccc3c(c2)OCO3)c1=O 77099871 SLPTYWJPAWAVHS-ZDUSSCGKSA-N 405.410 2.317 0 40 HEAB O=C(COc1cccc(N2CCCC2=O)c1)N1CC[C@@H]2[C@@H](CCC(=O)N2C2CC2)C1 95435079 VXPOWVMMVGJGLZ-OXJNMPFZSA-N 411.502 2.194 0 40 HEAB CCOC(=O)c1cc(C)sc1NC(=O)CN1CC[C@H](N2CCN(C)CC2)[C@H](C)C1 95449873 TYTHSCYEJUUBHO-QAPCUYQASA-N 422.595 2.130 0 40 HEAB COC(=O)c1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2C)cc1 100859778 UMEMXVGGSODKET-HNENSFHCSA-N 404.469 2.171 0 40 HEAB C[C@@H]1[C@@H](NC(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)CCC[C@H]1C 103506499 RCRILMIJQNKFIH-RYRKJORJSA-N 411.543 2.073 0 40 HEAB CCOc1cccc(N(CC(=O)NCCCN(C)c2ccccc2)S(C)(=O)=O)c1 219144836 YVTHEKKLDAYKPP-UHFFFAOYSA-N 419.547 2.494 0 40 HEAB COCCNS(=O)(=O)Cc1cccc(NC(=O)Cn2ccc3ccccc32)c1 223236717 QJOOSEHQKXMIDI-UHFFFAOYSA-N 401.488 2.346 0 40 HEAB CCN(CCNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1ccc(C)cc1 225091648 PAGFFIQMYMWXHY-UHFFFAOYSA-N 415.515 2.453 0 40 HEAB O=C(NC[C@]1(O)CCCN(c2cnccn2)C1)c1ccc(CN2CCCCC2)cc1 257236641 HDAYSHJHOBIQIR-HSZRJFAPSA-N 409.534 2.224 0 40 HEAB CC(C)N(C)c1cnn([C@@H]2CCCN(C(=O)Cc3ccc4c(c3)CCO4)C2)c(=O)c1 506906075 VVYZZQRYNNNPDB-LJQANCHMSA-N 410.518 2.429 0 40 HEAB O=C(O)c1cc(S(=O)(=O)N2CC[C@H](Oc3cnc4ccccc4n3)C2)ccc1F 618255668 VJJCBYOIKDSDFQ-LBPRGKRZSA-N 417.418 2.309 0 40 HEAB CCN1C(=O)[C@H]2CN(c3ccc(-c4ccc(Br)s4)nn3)CCN2C1=O 672232381 FJGFIKJTRCQMQK-LLVKDONJSA-N 422.308 2.440 0 40 HEAB CCCCn1c(=O)c2sccc2n(CC(=O)Nc2ccccc2C(=O)OC)c1=O 1775965611 GLTMIIIKINGSAV-UHFFFAOYSA-N 415.471 2.450 0 40 HEAB COc1ccc(C(=O)OCc2cn(C[C@@H]3CC(=O)N(Cc4ccccc4)C3)nn2)cn1 1889077137 PHMXRBQBLPREPA-QGZVFWFLSA-N 421.457 2.087 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc1 3302057 DFHSPIYBYBJGJO-UHFFFAOYSA-N 416.377 2.150 0 40 HEAB O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)NCC(F)(F)F 3344149 MOFXKKJXEWLNJX-UHFFFAOYSA-N 406.316 2.323 0 40 HEAB O=S(=O)(c1ccc(Cl)s1)N1CCN(C(=S)NCc2ccco2)CC1 3354594 HWOYZUKMFTZMQA-UHFFFAOYSA-N 405.954 2.376 0 40 HEAB O=C(COC(=O)c1ccc(-n2cnnn2)cc1)Nc1ccc(OC(F)(F)F)cc1 3416723 HJJZHDHHPNSTKC-UHFFFAOYSA-N 407.308 2.356 0 40 HEAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC[C@@H](c3ccco3)N3CCCCC3)ccc21 3439024 JCMQFEQMJVDLDG-SFHVURJKSA-N 410.474 2.260 0 40 HEAB CNC(=O)c1nn(-c2ccccc2Cl)s/c1=N\C(=S)NC(=O)c1ccco1 3764954 OPYFQSWESVOSNN-HKWRFOASSA-N 421.891 2.155 0 40 HEAB CCOCCn1c(=O)c2c(nc3n(-c4cccc(C)c4C)c(C)c(C)n23)n(C)c1=O 4370486 DZEYPIYXRQCMBR-UHFFFAOYSA-N 409.490 2.409 0 40 HEAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2)CC1 5557751 FPVTXBVGDYAGMJ-UHFFFAOYSA-N 416.499 2.190 0 40 HEAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1NC(C)=O 7325542 VRMXOHMZILHVTA-UHFFFAOYSA-N 403.460 2.347 0 40 HEAB CN(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)[C@H]1CCS(=O)(=O)C1 7763632 FFYHPHFUYIDPSD-LBPRGKRZSA-N 412.562 2.079 0 40 HEAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CCCN1C(=O)NC2(CCCC2)C1=O 8349841 MUJZKMDOBRAOSW-INIZCTEOSA-N 424.505 2.432 0 40 HEAB COc1ccc(C2=NN(C(=O)/C=C/C(=O)O)[C@]3(C2)C(=O)Nc2ccccc23)cc1OC 9183974 ZDXMWDWQHWRABJ-CZQLGGELSA-N 421.409 2.129 0 40 HEAB O=C(O)Cn1c(=O)c2c3c(sc2n(CC(=O)c2ccc(Cl)cc2)c1=O)CCC3 9410565 ITLLSWYFELOTMC-UHFFFAOYSA-N 418.858 2.334 0 40 HEAB COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cc(F)ccc3F)n2)cc1 9661020 YNZCOXDAHHICAO-UHFFFAOYSA-N 421.425 2.176 0 40 HEAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2cccc(C)c2C)n1C 9877930 GWPMUKONLXLNEQ-UHFFFAOYSA-N 401.452 2.171 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@H](C)Nc2ccc(N3CCCC3=O)c(OC)c2)CC1 10185118 RBOQHNSUHVMEMQ-HNNXBMFYSA-N 417.506 2.424 0 40 HEAB CCn1c(NC(=O)CN2C(=O)N[C@](C)(c3ccc(OC)cc3)C2=O)nc2ccccc21 10651225 YACJAGIWXFBJTD-JOCHJYFZSA-N 421.457 2.471 0 40 HEAB O=C(NCCCN1CCCC1=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 12520949 HYHDNWAQBQIVFC-UHFFFAOYSA-N 401.488 2.230 0 40 HEAB CCOC(=O)C1=C(C)N([C@H]2CCS(=O)(=O)C2)C(=O)N[C@H]1c1ccccc1Cl 12856350 OWLRNCWLMHYAOI-LRDDRELGSA-N 412.895 2.431 0 40 HEAB CCOc1ccccc1C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 12941530 XTHQUUZVDPRMDH-UHFFFAOYSA-N 410.517 2.098 0 40 HEAB CNC(=O)c1ccc(NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)cc1 12977595 JRFULLZPKZRFPD-UHFFFAOYSA-N 400.523 2.099 0 40 HEAB CCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2)c2ccccc2O1 13077019 UPMXPOWTGDRDIO-QGZVFWFLSA-N 422.434 2.006 0 40 HEAB CNCc1cc(N(C)C)nc([C@H]2CCCN(CC(=O)Nc3ccc(OC)cc3)C2)n1 19709558 QBDSSHLCYWVPRS-INIZCTEOSA-N 412.538 2.089 0 40 HEAB Cc1ccc([C@@]2(O)CCN(C(=O)c3cc4nccc(-c5cnn(C)c5C)n4n3)C2)cc1 19719014 CEJHMTVKBBHPAR-HSZRJFAPSA-N 416.485 2.480 0 40 HEAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2Cc2ccccn2)cc1OC 20724290 REKDBGZLMMQNMT-UHFFFAOYSA-N 406.442 2.166 0 40 HEAB Cc1nc2nc(N)nn2c(C)c1CC(=O)N1CCC(c2nc3ccccc3o2)CC1 21915629 CWXBFYUJDGVNKH-UHFFFAOYSA-N 405.462 2.413 0 40 HEAB CCOC(=O)C1=C(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)NC(=O)N[C@@H]1C 25421900 BMPPRDABTITKHG-CZUORRHYSA-N 401.463 2.113 0 40 HEAB Cc1ccc(-c2noc(COC(=O)c3ccc(CCNS(C)(=O)=O)cc3)n2)cc1 32841074 YZFRYWVEZQKCTA-UHFFFAOYSA-N 415.471 2.494 0 40 HEAB CNC(=O)CN1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)CC1 35286780 AHEBYCUIEHBCJM-UHFFFAOYSA-N 423.542 2.164 0 40 HEAB CN(CC(=O)N1CCCCc2ccccc21)S(=O)(=O)c1ccc2c(c1)OCCO2 40133966 CXVWKDZCJGOSNF-UHFFFAOYSA-N 416.499 2.448 0 40 HEAB O=C(NC[C@@H](O)CN1CCCCC1)C(=O)Nc1ccccc1SCC(F)(F)F 41642731 DQSXZJMRWBONIF-CYBMUJFWSA-N 419.469 2.243 0 40 HEAB C[C@@H](CN1CCCC1=O)NC(=O)c1cccc(NC(=O)[C@H]2Cc3ccccc3O2)c1 55815457 UMXCTYZDKUUKBI-MGPUTAFESA-N 407.470 2.370 0 40 HEAB C[C@H](CN1CCCC1=O)NC(=O)c1cccc(NC(=O)[C@H]2Cc3ccccc3O2)c1 55815458 UMXCTYZDKUUKBI-FOIQADDNSA-N 407.470 2.370 0 40 HEAB NS(=O)(=O)c1cnn(CCC(=O)NCCC(c2ccccc2)c2ccccc2)c1 58150878 AKJPPIITFCEURW-UHFFFAOYSA-N 412.515 2.259 0 40 HEAB CCN(CC)[C@@H]1N(C(=O)c2ccc(OC)cc2)N=C2c3ccccc3S(=O)(=O)N21 59417238 SQRAJAPPLCEXIM-HXUWFJFHSA-N 414.487 2.143 0 40 HEAB Cc1ccc2nc(CNC(=O)Cc3ccc(S(=O)(=O)N4CCCC4)s3)cn2c1 59924205 ZDVCHCSEJKYIKT-UHFFFAOYSA-N 418.544 2.348 0 40 HEAB CCOC(=O)[C@@H]1CCCN(C(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)C1 72283142 KCCOFOJDLCNBMB-QGZVFWFLSA-N 423.473 2.351 0 40 HEAB Cn1cc2c(n1)[C@@H](C(=O)NCCc1ccc(F)cc1)CN(C(=O)c1ccncc1)C2 72348366 UJDUQSHEUSIPQO-IBGZPJMESA-N 407.449 2.053 0 40 HEAB C[C@@H](O)c1cn(CC(=O)OCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)nn1 79111787 LTTPTUIHDFRSDO-CQSZACIVSA-N 408.414 2.010 0 40 HEAB CC(C)n1nnc(-c2ccc(C(=O)N3CCN(CCc4ccncc4)CC3)cc2)n1 79495403 VRRPZDGKMXFCFD-UHFFFAOYSA-N 405.506 2.317 0 40 HEAB O[C@H](COC[C@H]1C[C@@H]2CC[C@@H]1C2)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 101244328 UNWXQKNXCPTZFK-WLRLJWMZSA-N 402.535 2.347 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nnc(-c3ccccc3)s2)cc1 223124877 HZNCCIVAAWPOMW-UHFFFAOYSA-N 418.500 2.473 0 40 HEAB C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223271488 ZUNRFLYEMUIYTL-NSHDSACASA-N 409.414 2.105 0 40 HEAB Cc1ccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)c(C)c1 224389484 AJFZJSGSJGZYCF-IBGZPJMESA-N 404.488 2.026 0 40 HEAB COc1ccc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)oc2c1 226043224 FMMHTRCXTPUMKY-UHFFFAOYSA-N 422.437 2.488 0 40 HEAB O=C(CN1C[C@@H](c2ccc(F)c(F)c2)[C@@]2(CCCC(=O)N2)C1)NCc1ccccn1 257333744 YCWWCUIKDUITCW-HTAPYJJXSA-N 414.456 2.114 0 40 HEAB COC[C@@H](C)NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 408630020 MJBFGZXHRZNEFC-SECBINFHSA-N 402.822 2.276 0 40 HEAB CC[C@@H](C)N([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)O)ccc1Cl 575426513 UUGVCVICKCIUCD-PWSUYJOCSA-N 409.913 2.015 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@@](O)(c2ccsc2)c2ccco2)cc1 618255140 MDEYRUWVCARTDA-LJQANCHMSA-N 420.512 2.257 0 40 HEAB Cc1cnc(Nc2cccc([C@@H]3CN(S(=O)(=O)c4cn(C)cn4)CCO3)n2)s1 643550684 MSCGCTFSHAZBKU-AWEZNQCLSA-N 420.520 2.086 0 40 HEAB C[C@H]1CN(C(=O)CN2CCc3nc4ncc(Br)cc4cc3C2)C[C@H](C)O1 2298051640 NYVMWRXEUPXCKN-STQMWFEESA-N 419.323 2.386 0 40 HEAB CCn1ncc(Br)c1CNS(=O)(=O)c1c(C)nn(C(F)F)c1C 2803602 SRLIDLLABYQKPM-UHFFFAOYSA-N 412.260 2.352 0 40 HEAB CSc1ncccc1C(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCOCC1 3236044 KQCPBBPCCDMWOV-UHFFFAOYSA-N 407.517 2.385 0 40 HEAB COc1ccc(/C=C/C(=O)NCC2CCCCC2)cc1S(=O)(=O)N1CCOCC1 3549821 JYGMGRJKZDLXDO-CSKARUKUSA-N 422.547 2.426 0 40 HEAB CCOc1ccccc1-n1c(C)c(C)n2c3c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c3nc12 4370542 LGVGVLMEGJGGIM-AWEZNQCLSA-N 423.473 2.304 0 40 HEAB COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@H](c1ccccc1)O[C@@H]2c1ccccc1 5766599 WXHWUFKLCLYPBR-WLJAXQAKSA-N 423.465 2.333 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O 5871481 DTKWWOSCHBIKIP-UHFFFAOYSA-N 401.806 2.278 0 40 HEAB Cc1cc(NC(=O)c2cc(=O)c3ccccc3o2)n(-c2nc3c(c(=O)[nH]2)CCC3)n1 7423120 XSSZFXVBBLGFCV-UHFFFAOYSA-N 403.398 2.111 0 40 HEAB COc1ccc(CCNC(=O)Cc2c(C)nc3nc(SC)nn3c2C)cc1OC 8276829 ZIGFLFIDNSZYIY-UHFFFAOYSA-N 415.519 2.382 0 40 HEAB Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C/c2cccc(OCC(N)=O)c2)C1=O 8278269 BBXFCRWFOHBZHV-ZROIWOOFSA-N 413.817 2.179 0 40 HEAB O=C(Cn1c(=O)n(S(=O)(=O)c2ccccc2)c2ccccc21)NC1CCCCC1 8295462 WDIGATSVKURCES-UHFFFAOYSA-N 413.499 2.489 0 40 HEAB CC(=O)N1CCC(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1 8429551 QEWGCSUHVYNVMN-UHFFFAOYSA-N 407.536 2.367 0 40 HEAB CC(C)(C)c1ccc(C(=O)NCC(=O)N2CCC3(CC2)NCCc2nc[nH]c23)cc1 8739544 SCILONSZOSKULH-UHFFFAOYSA-N 409.534 2.101 0 40 HEAB CCOc1ccc(N2C[C@@H](CNS(=O)(=O)c3ccc(OC)cc3)CC2=O)cc1 9036014 BMFBTGVZWVUNFJ-OAHLLOKOSA-N 404.488 2.425 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)Oc3ccc(F)cc3)CC2)cc1 10289122 DOPQJBAPLAQPRO-MRXNPFEDSA-N 406.479 2.435 0 40 HEAB O=C1NC[C@@]2(CCC(=O)N(CC(=O)N3CCCCCCC3)CC2)Oc2ccccc21 12086624 HZAWVPSBYLUULU-QHCPKHFHSA-N 413.518 2.353 0 40 HEAB O=C(CCn1cnc2ccccc2c1=O)N[C@H]1CCC(=O)N[C@H]1c1ccc(F)cc1 12146301 UJLAHXHJPKKQCK-RXVVDRJESA-N 408.433 2.062 0 40 HEAB NC(=O)c1nsc(C(=O)N(CC(=O)NC2CCCC2)c2ccc(Cl)cc2)c1N 12480646 IWOWXCVZMHGYIV-UHFFFAOYSA-N 421.910 2.183 0 40 HEAB CN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(c2ccc3nnnn3n2)CC1 12737566 SIPXBUDCANKAEH-UHFFFAOYSA-N 419.411 2.413 0 40 HEAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(-n3cnnn3)c2)cc1 12819001 QURWQRUJGCQEOX-UHFFFAOYSA-N 423.429 2.415 0 40 HEAB C[C@@H](OC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)Nc1cccc(Cl)c1Cl 12847953 FHBGGEXIOYGNFG-SKDRFNHKSA-N 409.291 2.288 0 40 HEAB CC(C)c1ccc(OCc2nnc(S[C@H](C(=O)NC(N)=O)C(C)C)n2N)cc1 12870077 GSHASECZQPDVHA-HNNXBMFYSA-N 406.512 2.006 0 40 HEAB COc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC 13784461 ZYZXHUKIFWSERP-UHFFFAOYSA-N 421.544 2.407 0 40 HEAB Cc1nn(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)c(=S)s1 14249864 SZAKFBQQNIFKTD-UHFFFAOYSA-N 424.495 2.364 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CC(=O)NCc2ccccn2)cc1 15391143 VJMHYUIJPILBMX-QGZVFWFLSA-N 403.504 2.340 0 40 HEAB CC(C)[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 17054866 DVPJSSWUUKGRBM-OAHLLOKOSA-N 410.536 2.409 0 40 HEAB Cc1nn(CC(C)C)c(C)c1CC(=O)O[C@H](C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 18385154 BGIAVJFXNFBZES-CQSZACIVSA-N 413.478 2.438 0 40 HEAB Cc1ccc(C)c([C@@H](NC(=O)Cc2c(C)[nH]c3nnc(C)n3c2=O)c2ccncc2)c1 19132258 IGNJWHXUQFGARZ-NRFANRHFSA-N 416.485 2.495 0 40 HEAB Cc1ccc(-c2cc(N)c(=O)n([C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)n2)s1 19217468 CANOFGYNABEYQD-LBPRGKRZSA-N 412.471 2.469 0 40 HEAB CC(C)n1nccc1NC(=O)CN1CC2(CCN(C)CC2)Oc2ccccc2C1=O 19454605 HUJZJPVXVUPUFM-UHFFFAOYSA-N 411.506 2.402 0 40 HEAB CCCC(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)c1cccs1)CC2 19501346 MBHGKQNLBLHMDW-OAHLLOKOSA-N 400.504 2.494 0 40 HEAB CN(C)C[C@@H]1CN(S(=O)(=O)c2cccs2)C[C@]12CCc1ccccc1C(=O)N2 19583356 XREINJBBTPRDAB-OXQOHEQNSA-N 419.572 2.045 0 40 HEAB Cc1nc([C@H]2CCCN2C(=O)CN2CCOCC2)ncc1C(=O)Nc1ccccc1 19755559 ABGWNTIBJXLMNI-LJQANCHMSA-N 409.490 2.033 0 40 HEAB Cc1cc(NC(=O)C(=O)NC[C@@H](c2cccn2C)N2CCc3ccccc3C2)no1 21155491 XQYVCRQTKDWIHX-IBGZPJMESA-N 407.474 2.176 0 40 HEAB O=C(NCCc1cccs1)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 23235395 FQTBRTWPUIMSEJ-MRXNPFEDSA-N 422.528 2.031 0 40 HEAB CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N=C2O)CC1 24117433 WDJCCZGJJGDASE-UVTDQMKNSA-N 415.544 2.474 0 40 HEAB CN(C)S(=O)(=O)c1cccc(S(=O)(=O)Oc2cccc3c2OC(C)(C)C3)c1 24246808 KOXQRRNEYOQCHA-UHFFFAOYSA-N 411.501 2.418 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)N(C)Cc2ccccc2N2CCOCC2)c1 24362387 CNSPDMKVSIKIHF-UHFFFAOYSA-N 404.488 2.131 0 40 HEAB O=C(Cn1cccc2c(=O)n(Cc3ccccn3)c(=O)nc1-2)c1ccc(Cl)cc1 32615385 XUDXKBXTTQSWNS-UHFFFAOYSA-N 406.829 2.489 0 40 HEAB COc1ccc(CNC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1 35349329 PGSHOSRLMHINHS-QFIPXVFZSA-N 407.514 2.265 0 40 HEAB O=C(Cn1cnc2ccccc2c1=O)N1CCC(c2nnc(-c3ccco3)o2)CC1 38518310 ROXAYTXFFOXNJU-UHFFFAOYSA-N 405.414 2.446 0 40 HEAB O=C(CCN1CCN(C/C=C/c2ccccc2)CC1)N1CCN(c2ccccn2)CC1 44849575 WRZPIJFFUQRPFG-RMKNXTFCSA-N 419.573 2.451 0 40 HEAB Cc1ccccc1NC(=O)Cn1cc(S(=O)(=O)N2CCCCCC2)ccc1=O 49410492 SCJOEZBIQBMIAE-UHFFFAOYSA-N 403.504 2.360 0 40 HEAB CCN(C)c1ccc(C(=O)N2CCN(S(=O)(=O)N(C)C3CCCCC3)CC2)cc1 57985335 DBLCZNCDQFMCIR-UHFFFAOYSA-N 422.595 2.410 0 40 HEAB COCCC(=O)N1CCO[C@](Cc2ccc(-c3ccc(F)cc3)cc2)(C(N)=O)C1 72389286 DLWCCXMNEWPEEU-QFIPXVFZSA-N 400.450 2.155 0 40 HEAB C[C@@H](NC(=O)c1cccnc1)C(=O)N1Cc2ccccc2O[C@@]2(CCCN(C)CC2)C1 72395003 ONQPXDNLNZHGIJ-HOYKHHGWSA-N 422.529 2.476 0 40 HEAB CC(=O)N1CC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)[C@@]2(CCN(C)C2=O)C1 96262607 ULNRGYFTCGDFJF-NRFANRHFSA-N 403.910 2.273 0 40 HEAB CNC(=O)N1CCC2(CC1)O[C@@H](C(=O)Nc1ccc(Cl)cc1)Cn1ccnc12 96262976 BVKAREAQSOSRFB-OAHLLOKOSA-N 403.870 2.205 0 40 HEAB Cc1ccc(NC(=O)Cc2ccccc2F)cc1S(=O)(=O)N1CCN(C)CC1 225450369 FJZXKOKRTFZMPJ-UHFFFAOYSA-N 405.495 2.251 0 40 HEAB COc1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1N1CCOCC1 257299435 RQBKQYOVKGYCRQ-UHFFFAOYSA-N 410.879 2.304 0 40 HEAB C[C@@H]1CC[C@@H](O)[C@@](O)(CNC(=O)CCCC(=O)O)C[C@H](c2ccccc2)C[C@@H](O)C1 257341109 ZIVXFZKJOSZQFA-GBHDBEGYSA-N 421.534 2.194 0 40 HEAB O=C(NC1CCN([C@H]2CCS(=O)(=O)C2)CC1)c1ccccc1SC(F)F 575606022 CILFWZVEGIWAGJ-ZDUSSCGKSA-N 404.504 2.383 0 40 HEAB O=C1C[C@@]2(COCCN(c3ncc4sccc4n3)C2)CN1Cc1cncs1 585103629 KUQYENZCGXSXSE-SFHVURJKSA-N 401.517 2.403 0 40 HEAB Cc1cc2nc(C)n(CC(=O)N(C)C[C@]3(O)CCCN(c4cnccn4)C3)c2cc1C 2037880120 BQMQVKPNNYYNOH-HSZRJFAPSA-N 422.533 2.241 0 40 HEAB CCOc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 812715 XNHKZIXWDCFTPA-UHFFFAOYSA-N 421.862 2.168 0 40 HEAB CC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 917345 TXCGQPXKXQIQII-UHFFFAOYSA-N 411.443 2.488 0 40 HEAB O=C(C[S@](=O)CC(=O)Nc1ccc(Cl)cc1)NC[C@H]1OCCc2ccccc21 4410383 QVTDHYIEVLGFTQ-KWMCUTETSA-N 420.918 2.457 0 40 HEAB COc1ccc(C(=O)N=c2[nH]c3ccccc3[nH]2)cc1S(=O)(=O)N1CCCC1 6153676 HLIGXQLHCRBGRZ-UHFFFAOYSA-N 400.460 2.030 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCC(C(N)=O)CC3)c2)cc1 6623464 XJWFMQWYJNJQTC-UHFFFAOYSA-N 401.488 2.133 0 40 HEAB CCOc1cc([C@H]2NC(N)=Nc3nc4ccccc4n32)ccc1O[C@@H](C)C(=O)N(C)C 7127213 WWGXNQPKKUVCPF-DJJJIMSYSA-N 422.489 2.387 0 40 HEAB CC(=O)c1ccc(OC[C@H](O)CN2C(=O)N[C@@](C)(c3cc(F)ccc3F)C2=O)cc1 7207126 CDFMJGIJVIIUJA-VFNWGFHPSA-N 418.396 2.374 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 7323155 BBQCUPPCABTKSN-UHFFFAOYSA-N 401.444 2.072 0 40 HEAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN(C)CC(=O)N(C)C)cc1 7607867 AGNMFEIJJWRJBC-OAQYLSRUSA-N 408.502 2.393 0 40 HEAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)N1CCc2ccccc2C1 7669819 RANXROUJMYAJSH-UHFFFAOYSA-N 408.502 2.490 0 40 HEAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)C1=O 8039142 XCJRWTMIKVSWIS-GIMINZRKSA-N 415.490 2.082 0 40 HEAB Cc1cc(CSc2ncccc2C(=O)NCC(=O)Nc2c(C)nn(C)c2C)no1 8745475 GQWWIOQACNHUSR-UHFFFAOYSA-N 414.491 2.389 0 40 HEAB COc1c(F)c(F)cc2c(=O)c(C(=O)NCCCN3CCCC3=O)cn(C3CC3)c12 9420869 MTGVBZBZGQXDED-UHFFFAOYSA-N 419.428 2.366 0 40 HEAB CCCCc1ncc(CN2C[C@@H]3[C@@H](CC[C@@]3(O)c3cnc(OC)nc3OC)C2)cn1 12125249 DUFQWLJGLWDGFR-AQOAWAETSA-N 413.522 2.356 0 40 HEAB CC(C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2)C[C@H]1C(=O)c1ccccc1 12235979 NQDCSWROSKCDJR-RTBURBONSA-N 418.490 2.470 0 40 HEAB NS(=O)(=O)c1ccc2c(c1)CCN2CC(=O)N1CCC(Cc2ccccc2)CC1 12549431 BIEYMZHTKABZLW-UHFFFAOYSA-N 413.543 2.178 0 40 HEAB CCOCCCNC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 12568832 NEZALPCTHOIGNN-UHFFFAOYSA-N 423.457 2.148 0 40 HEAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(-c2ccco2)n1CCC(N)=O 12778774 KPTMCLDFPVOMGQ-CYBMUJFWSA-N 411.487 2.483 0 40 HEAB CCOc1cc2c(cc1CNC(=O)c1cccc(S(=O)(=O)NC)c1)O[C@H](C)C2 12786395 FXWNYIKGIGMDGL-CYBMUJFWSA-N 404.488 2.247 0 40 HEAB CCCCN1C(=O)c2ccc(C(=O)NCc3nnc4nc(C)cc(C)n34)cc2C1=O 12810925 VRRLTCAXALYNKI-UHFFFAOYSA-N 406.446 2.067 0 40 HEAB O=C(CCN1CCSC1=O)NCc1ccccc1S(=O)(=O)N1CCCCC1 12929663 SFOHWCUNDNROFU-UHFFFAOYSA-N 411.549 2.036 0 40 HEAB CNC(=O)[C@@H]1CN(C(=O)c2cccc(I)c2)c2ccccc2O1 14182351 BGFAFOFFTSFOPD-HNNXBMFYSA-N 422.222 2.445 0 40 HEAB C[C@H]1CCc2c(sc(N3C(=O)[C@@H]4[C@@H]5CC[C@@H](O5)[C@@H]4C3=O)c2C(=O)NC2CC2)C1 17081962 LFLKOJFMBCEENL-LTVSHBEGSA-N 400.500 2.432 0 40 HEAB COc1cc2cc(N)c(C3CCN(C(=O)[C@H](C)n4cncn4)CC3)nc2cc1OC 19077922 BVGTXOZAXFZKEZ-ZDUSSCGKSA-N 410.478 2.393 0 40 HEAB COc1cccc([C@@H]2CN(C(=O)c3cnc(OC)nc3)C[C@]23CCCCC(=O)N3)c1 19566122 GXDZQOHFANWXGU-PGRDOPGGSA-N 410.474 2.162 0 40 HEAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nc2sccc2c(=O)n1C 22824663 CIPKXAJFPLXZDV-UHFFFAOYSA-N 420.491 2.323 0 40 HEAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)C1 23369713 HRSVSXIMDQJMLY-IAGOWNOFSA-N 406.958 2.401 0 40 HEAB COCCn1c(SCC(=O)N2CCC[C@H](C(N)=O)C2)nc2cc(Cl)ccc21 24145619 YUPWMQJNUXYAKZ-LBPRGKRZSA-N 410.927 2.152 0 40 HEAB O=C(Nc1cc2c(cc1Br)OCCO2)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 24946925 USTCWMFQHYELMU-UHFFFAOYSA-N 418.203 2.002 0 40 HEAB CS(=O)(=O)N[C@H]1CCCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)C1 29196384 AWLFWZXMTXFNKS-HNNXBMFYSA-N 411.911 2.468 0 40 HEAB CCOC(=O)c1cccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1 30873049 MNMUTYDNJXDDPW-QGZVFWFLSA-N 404.444 2.029 0 40 HEAB CCn1c(CCC(=O)N2CCC[C@@H](C)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 32980070 XEGFZBUPWWJXDC-OAHLLOKOSA-N 406.552 2.498 0 40 HEAB O=C(/C=C/c1ccccc1)NCC(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1 33026504 CQWFKBORQGRQNA-VWMRQFFHSA-N 411.477 2.145 0 40 HEAB CCOC(=O)N1CCN(CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)CC1 35600752 DWNOPFHAQFZKTP-ZDUSSCGKSA-N 423.535 2.372 0 40 HEAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1ccc(Cl)cc1 36398695 VELHZRKAQWPSPG-UHFFFAOYSA-N 407.923 2.426 0 40 HEAB Cc1oc(-c2cccs2)nc1CC(=O)N1CCC(NC(=O)c2cnn(C)c2)CC1 48301900 MUMFZVZOKPTEDZ-UHFFFAOYSA-N 413.503 2.409 0 40 HEAB O=C(OCc1cccc(F)c1)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 57502253 LJLMEAPWEDRUGZ-RDJZCZTQSA-N 413.854 2.346 0 40 HEAB Cc1ccnc2nc(C(=O)N3CCCN(Cc4cn5cc(Cl)ccc5n4)CC3)nn12 72292930 WUTRZYCLAVCLEC-UHFFFAOYSA-N 424.896 2.082 0 40 HEAB Cc1cc(=O)[nH]c(NC2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)n1 72341844 FFIPYWMOBJNIGI-UHFFFAOYSA-N 416.425 2.362 0 40 HEAB Cn1cc(S(=O)(=O)N(CCN2CCCC2)Cc2ccc(Cl)cc2)cc1C(N)=O 79108140 VSGMOTKBRFEQSJ-UHFFFAOYSA-N 424.954 2.064 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@H](C)NC(=O)N2CCN(Cc3ccccc3)CC2)cc1 79478316 WZVSYZFDRKEGHB-KRWDZBQOSA-N 423.517 2.499 0 40 HEAB CCOC(=O)C[C@H](Sc1nnc(C)s1)C(=O)CN1C(=O)c2ccccc2C1=O 95481721 AFCCJSMDPYHYPH-AWEZNQCLSA-N 419.484 2.126 0 40 HEAB O[C@H]1CC[C@@H](Cc2cc(CN3CCOCC3)on2)O[C@@H]1CNCC1CCCCC1 96269005 HBKKZLVQDSSNFB-ILWGZMRPSA-N 407.555 2.128 0 40 HEAB biogenic,in-vitro NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1 98035364 VHZRMXIUZKADRZ-YBEGLDIGSA-N 411.439 2.226 0 40 HEAB Cc1nc(O)c2c(n1)C[C@H]1CC[C@H](C2)N1C(=O)[C@@H]1CC(=O)N(c2ccccc2C)C1 100219906 HCOSGQDVFSZHCB-BRWVUGGUSA-N 406.486 2.310 0 40 HEAB CN(Cc1nc(-c2ccccc2)no1)C(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O 225474281 UHGHQEXYCITIBQ-SFHVURJKSA-N 414.487 2.328 0 40 HEAB COc1ccc([C@@H]2[C@@H](C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC(=O)N2C)cc1 257198925 LUMCXWNBZRTCQR-DKIPSLAOSA-N 421.497 2.022 0 40 HEAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)C(=O)N1CCOCC1 408609420 SVHNLBZOIWKRPE-CQSZACIVSA-N 408.451 2.253 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)[C@@H]2CCCN(c3cc4c(nn3)CCC4)C2)n1 585150173 DYWZOGGJEYMXEZ-CQSZACIVSA-N 415.519 2.383 0 40 HEAB O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)N1CCOCC1 604405597 RPZMVWKWQKLOHN-NRFANRHFSA-N 405.454 2.440 0 40 HEAB biogenic CCO[C@@H]1C[C@H](N(C)C(=O)COCC(=O)N(C)[C@@H]2C[C@@H](OCC)C2(C)C)C1(C)C 607075490 QPIFCBSIWJKSPV-XMTFNYHQSA-N 412.571 2.327 0 40 HEAB NCCCC/C(N[C](CCc1ccccc1)C(=O)O)=C(/O)[N+]1=C(C(=O)O)CCC1 1560411638 XQWRWQSTAVBXQG-MNDPQUGUSA-O 403.479 2.013 0 40 HEAB Cc1nc(S(=O)(=O)N2CCC(COc3ccc(C(C)(C)C)nn3)CC2)cn1C 1775969265 HLKNDLBOFJAORS-UHFFFAOYSA-N 407.540 2.296 0 40 HEAB Cc1nc(C(=O)N2CCCN(c3ccc4nnc(-c5ccncc5)n4n3)CC2)cs1 1775974667 ZDAGSOQUFQXPQD-UHFFFAOYSA-N 420.502 2.304 0 40 HEAB Cn1c(SCc2ccc(C(=O)NCCO)cc2)nc2sc3c(c2c1=O)CCC3 2684812 LUNBOUFFFFGCGV-UHFFFAOYSA-N 415.540 2.498 0 40 HEAB BrC1=C[C@H]2[C@@H]([C@H]3C=C[C@]2(Br)C32OCCO2)C12OCCO2 4113980 OACWTABPPHVWEL-RBLKWDMZSA-N 406.070 2.331 0 40 HEAB CC(=O)Nc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c1 6928437 QTJPWQKFMGLRQM-UHFFFAOYSA-N 415.515 2.409 0 40 HEAB C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O 7560685 JEWYBICADLUSSF-JOCHJYFZSA-N 413.474 2.275 0 40 HEAB O=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCN(c2ncccn2)CC1 8390754 RKVAKTMEZAYSGO-UHFFFAOYSA-N 405.487 2.299 0 40 HEAB COCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(N(C)C)cc2)nn1C 8635344 WLQWVEVQVTUQMS-SXLOBPIMSA-N 411.550 2.094 0 40 HEAB biogenic,in-vitro Cc1cccc(N2N=C(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)CCC2=O)c1 9455543 IJEYDIJXZWTLPB-UHFFFAOYSA-N 414.487 2.367 0 40 HEAB COc1ccc(CCNC(=O)[C@@H](C(C)C)n2nnc3ccccc3c2=O)cc1OC 9486758 CMBUZNOPWFAIAY-HXUWFJFHSA-N 410.474 2.365 0 40 HEAB Cc1cn2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc2n1-c1ccccc1O 10103777 RQFNFCSDFQXCQC-UHFFFAOYSA-N 419.416 2.340 0 40 HEAB COc1ccccc1N1CCN(CC(=O)N2CCN(Cc3cccc(C)c3)CC2)CC1 12486621 OJYWQYQYQYXQCD-UHFFFAOYSA-N 422.573 2.470 0 40 HEAB O=C(CNC(=O)c1ccccc1Cl)NC[C@@H](c1cccs1)N1CCOCC1 13013539 TZXYBNGBSAWUPA-INIZCTEOSA-N 407.923 2.321 0 40 HEAB Cc1c(NC(=O)CSCC(=O)Nc2ccc(F)cc2)cccc1-n1cnnn1 14233561 TZBKKKLDFYHZTJ-UHFFFAOYSA-N 400.439 2.420 0 40 HEAB CCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1 15843045 WYFOPPCTPYDXJU-CYBMUJFWSA-N 416.455 2.428 0 40 HEAB CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 16248815 PHTILOLIDLMRPN-UHFFFAOYSA-N 422.528 2.447 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)Nc2ccc(I)cc2)CC1 16693566 KLJVOSPENNUUIY-UHFFFAOYSA-N 422.288 2.291 0 40 HEAB COc1ccccc1/C=c1\sc2nc(=O)c(Cc3ccc(Cl)cc3)nn2c1=O 16735589 IDPPOFHXXJNGLC-BOPFTXTBSA-N 411.870 2.312 0 40 HEAB COc1cccc([C@@H](CNC(=O)Nc2ccc(S(N)(=O)=O)cc2)N2CCCC2)c1 18180649 XXTPRJUWHHTUAK-LJQANCHMSA-N 418.519 2.301 0 40 HEAB O=C(CN1CCOCC1)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)cs1 19346389 JEXMJVBKNWUXCL-UHFFFAOYSA-N 412.515 2.380 0 40 HEAB CC(C)CC(=O)N[C@H](Cc1cc(=O)[nH]c(N2CCOCC2)n1)c1ccc(F)cc1 19446626 GEAWJCDQRWBPFL-GOSISDBHSA-N 402.470 2.192 0 40 HEAB C[C@H]1CCCCN1C(=O)CN1C[C@@]2(CCC(=O)N(C)CC2)Oc2ccccc2C1=O 19496271 ZVJLSJDRYZCSBZ-SBUREZEXSA-N 413.518 2.303 0 40 HEAB COc1ccc(CCn2nnnc2[C@H](c2ccccc2)N2CCN(C)CC2)cc1OC 19589913 ASIJYKBJSRSCNX-QFIPXVFZSA-N 422.533 2.270 0 40 HEAB CNCc1nc(C)c2c(n1)N(CCc1cn(C(=O)COC)c3ccccc13)C(=O)CC2 19703435 LPSWURBRZYCXLH-UHFFFAOYSA-N 421.501 2.268 0 40 HEAB c1ccc(CN2CCc3c(sc4c3c(N3CCOCC3)nc3nnnn34)C2)cc1 20517697 QOXITGNNXPGELC-UHFFFAOYSA-N 407.503 2.129 0 40 HEAB COc1ccccc1-c1nnc(SCC(=O)Nc2nnc(-c3ccccc3)o2)n1N 20972277 KHSGQPQNKAMXHT-UHFFFAOYSA-N 423.458 2.448 0 40 HEAB Cc1cccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1 22327688 KMPFGVHCCMOZOA-OAHLLOKOSA-N 424.544 2.042 0 40 HEAB Cc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccc(C)cc2)N2CCN(C)CC2)cc1 22796460 BXXKEHIICBWRSX-QFIPXVFZSA-N 408.546 2.025 0 40 HEAB O=C(CN1CCN(C[C@@H](O)COc2ccc(F)cc2)CC1)Nc1ccccc1Cl 23248480 VQLYRSMBEUWROO-QGZVFWFLSA-N 421.900 2.475 0 40 HEAB CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)N[C@H]2CCS(=O)(=O)C2)c1 32096840 OOHXPHPIZJALIP-SFHVURJKSA-N 401.488 2.267 0 40 HEAB CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(I)cc2)C1 33627256 QGOYXWYGAOZJBF-LLVKDONJSA-N 423.272 2.255 0 40 HEAB CCOC(=O)[C@H]1CCc2sc(NC(=O)CCn3cnc4ccccc4c3=O)nc21 38490521 GMUMOOVYSFDILU-ZDUSSCGKSA-N 412.471 2.475 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)N2CCN(C(=O)/C=C/c3cccs3)CC2)c1C 40115717 FINMFPDINIICJW-VOTSOKGWSA-N 401.488 2.477 0 40 HEAB Cc1oc(C(=O)N2CCN(Cc3ccsc3)CC2)cc1S(=O)(=O)N1CCCC1 48354495 SYCUKXNOCOSEIZ-UHFFFAOYSA-N 423.560 2.392 0 40 HEAB CC(C)Nc1n[nH]c2nc([C@@H]3CCCN3C(=O)COCCN3CCCC3=O)ccc12 72374543 GXAQRZZUZNBZFZ-KRWDZBQOSA-N 414.510 2.081 0 40 HEAB CNC(=O)c1ccc(NC(=O)NCCCN2CCN(C(=O)OC(C)(C)C)CC2)cc1 78535152 IZZJQFSIGPPCBF-UHFFFAOYSA-N 419.526 2.111 0 40 HEAB CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc([C@@]3(C)NC(=O)NC3=O)c2)cc1 83823725 RUQWESXOCNHXBD-MCMMXHMISA-N 409.442 2.488 0 40 HEAB Cc1cc(C)nc(-n2nc(C)cc2NC(=O)COC(=O)c2cnc3ccccn23)n1 84114749 VDPJSGSPFGDVGO-UHFFFAOYSA-N 405.418 2.031 0 40 HEAB O=C1CCc2cc(S(=O)(=O)N3CCC[C@@H](c4nncn4C4CC4)C3)ccc2N1 95461618 BBDNLNDSZKJPDH-CQSZACIVSA-N 401.492 2.066 0 40 HEAB COCCNC(=O)C[C@H]1CC2(CCN(Cc3cnn(C)c3)CC2)Oc2ccccc21 96053369 ZMLRZBWMUJUKIN-IBGZPJMESA-N 412.534 2.474 0 40 HEAB CC(=O)N1C[C@H]2C3(CCN(C(=O)NC(C)C)CC3)CC[C@@]2(C(=O)N2CCCC2)C1 96143822 JBMPHEQONKYESU-PGRDOPGGSA-N 404.555 2.068 0 40 HEAB Cn1cc(-c2cc(C(=O)N3[C@@H]4CC[C@@H]3CC(O)(c3ccc5c(c3)OCO5)C4)no2)cn1 100773872 YQYPIVYFEWATLR-HZPDHXFCSA-N 422.441 2.459 0 40 HEAB Cc1ccc(Cl)cc1NC(=O)COC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 102006857 DHCXGVYSLPHULF-GJZGRUSLSA-N 404.850 2.471 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)NCCn2ccn3nc(-c4ccco4)cc23)cc1 206751768 FWPRITWHGAAFTP-UHFFFAOYSA-N 414.443 2.161 0 40 HEAB Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cn1 217966297 SUJWXVMCICDIQP-UHFFFAOYSA-N 404.536 2.254 0 40 HEAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N(C)C)cc2C)cc1 223050149 MDKIHRQTNJSWIK-UHFFFAOYSA-N 406.460 2.049 0 40 HEAB COc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1C 223109778 AYEKCFBRJWPCEX-UHFFFAOYSA-N 416.499 2.227 0 40 HEAB COc1ccc(OC[C@@H](C)NC(=O)[C@@H](c2ccccc2)N(C)S(C)(=O)=O)cc1 225051956 XFKQVJCOIDQWMG-DNVCBOLYSA-N 406.504 2.211 0 40 HEAB Cc1ccc(OCCNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)c(C)c1 225090404 CDINRYPYWMTJKU-UHFFFAOYSA-N 402.472 2.314 0 40 HEAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)c1 225736523 VGXRRODLPHKCFF-OAHLLOKOSA-N 406.504 2.343 0 40 HEAB O=C(NCc1ccccc1-n1cccn1)N[C@H]1CC(=O)N(CCOc2ccccc2)C1 509761129 LCUCOZKACZWUIQ-IBGZPJMESA-N 419.485 2.351 0 40 HEAB NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1 516988615 CAOLRRIZTNFEQL-UHFFFAOYSA-N 410.459 2.139 0 40 HEAB Cc1nc(-c2ccc(S(=O)(=O)NCc3nccnc3-c3cnn(C)c3)cc2)co1 575618604 DGAASURZVLPNQM-UHFFFAOYSA-N 410.459 2.319 0 40 HEAB COC(=O)c1cn(Cc2ccccn2)c(=O)c2cnc3nc(-c4cccs4)nn3c12 1548338238 PBOPLCZQTFLDTH-UHFFFAOYSA-N 418.438 2.398 0 40 HEAB CCOC(=O)[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)[C@H](O)c1ccc(Cl)cc1 1641013488 KXMJTRUYQKNQSA-ZIAGYGMSSA-N 419.787 2.487 0 40 HEAB O=C(NCC1(N2CCOCC2)CCSCC1)c1cncc(Br)c1 1776009569 JFAGOLHOEFLNLJ-UHFFFAOYSA-N 400.342 2.172 0 40 HEAB COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(CCc4ccccc4)nc32)cc1OC 5143615 FTOIPCLQCBJKKO-UHFFFAOYSA-N 419.441 2.010 0 40 HEAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3cccc(F)c3)c2)CC1 5176202 ZCKOESVRHGDUBD-UHFFFAOYSA-N 420.462 2.036 0 40 HEAB COc1ccccc1NC(=O)CSc1nc(=O)n(CCCN(C)C)c2c1CCC2 5254293 PLUDOCYGYJZTPC-UHFFFAOYSA-N 416.547 2.423 0 40 HEAB COCCCN1C(=O)[C@@H]2[C@@H](CC(C)C)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 5345747 RGQPXDXCEJXXTL-VWXURSGXSA-N 419.909 2.143 0 40 HEAB O=C(COC(=O)CCC1CCCC1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 6321672 LFKUBQGMRNXLEO-UHFFFAOYSA-N 424.519 2.160 0 40 HEAB C[C@@H](OC(=O)CNS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1 6366015 RHNUYCFMQJDFKJ-LLVKDONJSA-N 414.842 2.328 0 40 HEAB Cc1cc(C(=O)Cn2nnc(-c3cccc(F)c3)n2)c(C)n1[C@@H]1CCS(=O)(=O)C1 6882360 POGZZWGBEITGMR-MRXNPFEDSA-N 417.466 2.140 0 40 HEAB O=C(Cc1cn2ccsc2n1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 8216261 JMVSCLGWFAETEJ-AWNIVKPZSA-N 416.528 2.083 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1 8686890 MMCGAFGYHPNKGG-UHFFFAOYSA-N 421.500 2.161 0 40 HEAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1 8940425 KXQWOQJKPRMXSV-NRFANRHFSA-N 420.513 2.283 0 40 HEAB COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@]3(C2)C(=O)Nc2ccccc23)c(OC)c1 9305552 DKHQHHYRYYFQOD-QFIPXVFZSA-N 423.425 2.353 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCCN1CCCCCC1)c1ccc(F)c(F)c1 10111259 DRXHMISCGACQND-UHFFFAOYSA-N 403.495 2.113 0 40 HEAB CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1 11998365 FCVKQEHUHRMTFJ-UHFFFAOYSA-N 408.501 2.277 0 40 HEAB C[C@@H]1CCN(C(=O)Cn2c(=O)c(F)cn([C@@H]3CCCO3)c2=O)c2ccccc2S1 12909745 SZRHOMAGQWYFMA-ACJLOTCBSA-N 419.478 2.376 0 40 HEAB C[C@@H]1CCC[C@H](NC(=O)CN2C(=O)N[C@@](C)(Cc3ccc4c(c3)OCO4)C2=O)[C@@H]1C 13128407 FPCAZUQSPQLMOS-UWAQFDASSA-N 415.490 2.209 0 40 HEAB O=C(O)[C@@H]1Sc2[nH]c(=O)sc2[C@@H]2c3cc(Br)ccc3OC(=O)[C@@H]21 13639099 YADKFDAQGLEUEA-KHQFGBGNSA-N 414.258 2.425 0 40 HEAB COc1ccc(Cn2nc(C)c(N3C(=O)[C@H]4[C@@H]5CC[C@@H](O5)[C@@H]4C3=O)c2C)cc1OC 13960393 OKUKLCFWJLYXDE-NBMJBFSESA-N 411.458 2.232 0 40 HEAB COCCn1cc(CN2CCC(O)(Cn3nc(C)ccc3=O)CC2)c2ccccc21 19131386 UUNSLYLOBWWNPG-UHFFFAOYSA-N 410.518 2.180 0 40 HEAB Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(C)CC3)c(=O)[nH]c2c1 19940559 PYSYLSJNXLAYRQ-HXUWFJFHSA-N 407.522 2.275 0 40 HEAB COc1ccc(-c2nc3n(n2)[C@@H](CC(=O)Nc2ccc(OC)cc2OC)C(=O)N3)cc1 20746066 QWSGABYPABRJEG-INIZCTEOSA-N 423.429 2.493 0 40 HEAB O=C(CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)NCc1ccc(F)cc1 20803993 JJWAKVJNSKXMRR-UHFFFAOYSA-N 418.900 2.352 0 40 HEAB O=C(NC[C@@H]1CCCO1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 21329569 PHBBDRWVVLWYHD-HNNXBMFYSA-N 420.453 2.401 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2cccc(C)c2)cc1 22229536 PNFZLUMVYZCOQQ-UHFFFAOYSA-N 417.531 2.323 0 40 HEAB COc1cccc([C@H](NC(=O)CCn2cnc3sccc3c2=O)c2nccn2C)c1 24021079 LMPKMFOJRHRABD-SFHVURJKSA-N 423.498 2.496 0 40 HEAB O=S(=O)(c1ccc2c(c1)CCN2Cc1ccc(-n2cccn2)cc1)N1CCOCC1 24511823 SCLPXLQXVGEWIT-UHFFFAOYSA-N 424.526 2.456 0 40 HEAB Cc1nn(C)c2c(=O)n(C(C)C)c(N3CCN(C(=O)CCc4ccccc4)CC3)nc12 28556916 OSLYOAJJEGOTRV-UHFFFAOYSA-N 422.533 2.301 0 40 HEAB COc1ccccc1NC(=O)Cn1cccc2c(=O)n(Cc3cccs3)c(=O)nc1-2 32616249 NESRACVRWOJPBW-UHFFFAOYSA-N 422.466 2.267 0 40 HEAB COc1ccccc1OC[C@H](O)CN(Cc1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 32624132 KNFGYYJABSGTQK-WOJBJXKFSA-N 419.543 2.433 0 40 HEAB COc1cc(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc(OC)c1 32682177 POPGUAFUUJREHA-UHFFFAOYSA-N 423.404 2.377 0 40 HEAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)NCc1ccccc1Cn1cncn1 33105748 FERYSGGGCFAHIY-UHFFFAOYSA-N 416.485 2.359 0 40 HEAB CC(C)c1ccc(SCC(=O)NCCS(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 40121180 DNTBECGVIJQSEH-HZPDHXFCSA-N 414.593 2.457 0 40 HEAB CCOC(=O)c1c(NC(=O)N2CCCC[C@@H]2CNS(C)(=O)=O)sc(C)c1C 40151548 FENCFOBJRKKXEY-CYBMUJFWSA-N 417.553 2.477 0 40 HEAB O=C(O)c1ccc(NC(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2Cl)cc1O 41181993 CYKAXBKMIXXFDC-UHFFFAOYSA-N 424.818 2.063 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NCc2cccc(CN3CCOCC3)c2)c1 47266594 LHWIFFOOMSVHRR-UHFFFAOYSA-N 406.504 2.015 0 40 HEAB CCCNC(=O)Cn1cc(C(=O)Nc2cccc(OC)c2)c(=O)c2ccc(C)nc21 49002168 QOQIFRYIDJCUJG-UHFFFAOYSA-N 408.458 2.492 0 40 HEAB O=C(c1cn(-c2cc(N3CCCCC3)ncn2)cn1)N1CCN(c2ccccn2)CC1 49411187 FXHSDBUAKQALLW-UHFFFAOYSA-N 418.505 2.010 0 40 HEAB O=C(N[C@H]1[C@H](O)[C@H](O)C[C@@H]1c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCCO2 72321780 HNCQMINSENONOM-OHDICMOHSA-N 423.387 2.484 0 40 HEAB biogenic,in-vitro Cc1ccc(NC(=O)C(=O)NCC[C@H](O)c2cccs2)cc1N1CCCC1=O 77115781 KVQBQOGSALYFKA-INIZCTEOSA-N 401.488 2.362 0 40 HEAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1ncnc3sccc13)C2=O 89923018 FQGHRKJJOSIJGZ-UHFFFAOYSA-N 405.505 2.315 0 40 HEAB Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCC5CC5)CC4)c3CO2)cc1 97943759 XLVSWLSCUHIZMO-FQEVSTJZSA-N 423.517 2.236 0 40 HEAB O=C(CCCCCn1nnc2ccccc2c1=O)NC[C@H]1CC[C@H](C(=O)O)CC1 102674199 MLIZFVQPXTUETI-IYBDPMFKSA-N 400.479 2.359 0 40 HEAB COc1ccc(CN2CC[C@H](c3nc(C)c(CC(=O)N4CCOCC4)c(C)n3)C2)cc1 257247538 IZKQWTSWNQMTHD-FQEVSTJZSA-N 424.545 2.493 0 40 HEAB O=C(c1c[nH]c2ccccc12)N1CC2(C1)[C@H](COc1ccccn1)CCS2(=O)=O 306144121 YWOVPPIPXZFQRG-HNNXBMFYSA-N 411.483 2.271 0 40 HEAB COc1cccc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)c1OC 409212831 RGWCHSPLDVGOJM-GRRFOWRYSA-N 406.460 2.035 0 40 HEAB COc1ccc(-c2nc([C@H]3CCCN(C(C)=O)C3)no2)cc1S(=O)(=O)NC(C)C 547176483 HTEJMQZDUHAFMX-HNNXBMFYSA-N 422.507 2.158 0 40 HEAB COc1ccc(NC(=O)c2c3c(nn2[C@@H]2CCS(=O)(=O)C2)CCC3)c(OC)c1 585188799 SRFCBPOPJIJIGW-GFCCVEGCSA-N 405.476 2.001 0 40 HEAB CCOc1ncccc1C(=O)N1CCC[C@]1(COC(C)=O)CC(=O)N1CCCC1 643587044 QBCSCSRZLRGUJZ-OAQYLSRUSA-N 403.479 2.031 0 40 HEAB Cc1[nH]nc(CCC(=O)N2CCCN(C(=O)COc3ccc(F)cc3)CC2)c1C 1529190998 REAXATCEBZMBCG-UHFFFAOYSA-N 402.470 2.238 0 40 HEAB C[C@@]1(C2CCN(C(=O)CCc3ccc(F)c4c3CCCC4)CC2)NC(=O)NC1=O 1586897797 ABKBEHVDJYRNHM-QFIPXVFZSA-N 401.482 2.474 0 40 HEAB COc1ccnc(N2C[C@@H]3CN(C(=O)C4(c5ccccc5)CCOCC4)C[C@H]3C2)n1 1888870151 JDMAIIWNHZEGHE-ROUUACIJSA-N 408.502 2.128 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)[C@@H](C)n3nc(C(F)(F)F)ccc3=O)CC2)cc1 1888919554 CPWBDISXDSIFEW-CYBMUJFWSA-N 422.407 2.375 0 40 HEAB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccc(OC(F)(F)F)cc2)nn1 1888929024 OMHFXORWKTUVEM-CQSZACIVSA-N 411.340 2.357 0 40 HEAB O=C(NC1CC1)[C@H]1C[C@@H](NCc2nccs2)[C@H](c2cnc(-c3ccccc3)[nH]2)[C@@H]1O 2332241820 NJZCJBRMDZMIHA-LNKGRISISA-N 423.542 2.435 0 40 HEAB Cc1ccc(C(=O)OCC(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 1093918 BGTXDLAJESETIM-UHFFFAOYSA-N 403.456 2.056 0 40 HEAB COc1cc(SC)ccc1C(=O)OCC(=O)NC(=O)[C@@H]1COc2ccccc2O1 3279151 ZLFYPJOUNXNCKD-KRWDZBQOSA-N 417.439 2.057 0 40 HEAB CC[C@](C)(C(=O)NC1CCCCC1)N(C(=O)C[C@@H]1NC(=O)NC1=O)c1ccccc1 4128409 YUFWDTYSIGTVDM-HTAPYJJXSA-N 414.506 2.235 0 40 HEAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N 4161152 BYUYHEYBASFCGO-ZDUSSCGKSA-N 417.535 2.160 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)c1 4497728 AXDJNEYDXJPAQM-HNNXBMFYSA-N 404.488 2.404 0 40 HEAB COc1ccc(N(C(=O)c2ccc3c(c2)OCO3)[C@H]2C=CS(=O)(=O)C2)c(OC)c1 5080611 PDTIKOTWWTZNDE-AWEZNQCLSA-N 417.439 2.390 0 40 HEAB COc1ccccc1[C@H](C)NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 5510780 OYRIATIBYRONTG-HNNXBMFYSA-N 404.488 2.207 0 40 HEAB CCOC(=O)[C@H](C(C)=O)C(NC(=O)c1cccnc1)(C(F)(F)F)C(F)(F)F 5598325 MVRKKFNBRPIEIB-JTQLQIEISA-N 400.275 2.443 0 40 HEAB CNC(=O)[C@@H]1CN(CC(=O)Nc2ccccc2Br)c2ccccc2O1 7253318 BWOAFQGLSDZKLB-INIZCTEOSA-N 404.264 2.401 0 40 HEAB C[C@H](OC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C(=O)Nc1ccc(F)cc1Cl 7394799 JLHKZZPYKXCGSJ-DRZSPHRISA-N 408.813 2.301 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)NCCn1nc(-c2cccs2)ccc1=O 8954887 RLBCZYUTKSXSAM-UHFFFAOYSA-N 405.501 2.267 0 40 HEAB Nc1c(C(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c(=O)[nH]c(=O)n1C1CC1 9712747 BMBXBPHQEBWLRA-UHFFFAOYSA-N 419.850 2.132 0 40 HEAB COc1ccc(NC(=O)NC(=O)COC(=O)c2cncc(Br)c2)cc1 11028127 GZVCTESMFKZJAG-UHFFFAOYSA-N 408.208 2.358 0 40 HEAB O=C(NCCn1ncc2c(N3CCN(c4ccccc4)CC3)ncnc21)c1ccco1 11666014 JWJLBEWEKNOBAG-UHFFFAOYSA-N 417.473 2.176 0 40 HEAB CCN1C(=O)c2ccccc2C(=O)[C@@]2(C)CN(S(=O)(=O)c3cccs3)C[C@@H]12 12407344 XCTQOJOAIQOZKZ-BEFAXECRSA-N 404.513 2.486 0 40 HEAB NC(=O)c1ccc(NC(=O)CCSc2nnnn2CCc2cccs2)cc1 12782131 WKIYZXYWYMJTCN-UHFFFAOYSA-N 402.505 2.197 0 40 HEAB COc1ccc(CN(C)C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)cc1F 12795868 LFFLCYBYARMVHW-UHFFFAOYSA-N 413.449 2.350 0 40 HEAB O=C(Cn1nnn(-c2ccccc2)c1=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 12908406 UZCJWLBLOLACNW-OAHLLOKOSA-N 420.498 2.445 0 40 HEAB CSc1ccccc1NC(=O)Cn1c(=O)c2ccc(C(F)(F)F)nc2n(C)c1=O 12943632 PQOYAQWWTGCEOH-UHFFFAOYSA-N 424.404 2.475 0 40 HEAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CCS(=O)(=O)Oc2ccccc2)C1=O 15234864 IKGNJCFGBCTPMX-IBGZPJMESA-N 406.435 2.392 0 40 HEAB CC(C)(C)c1nn2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2nc1O 15882095 DYWVDLGBYBSGCG-UHFFFAOYSA-N 416.463 2.024 0 40 HEAB COc1ccc(CN(C)CC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1 16554801 HSXUKFSORIUQQN-UHFFFAOYSA-N 405.520 2.324 0 40 HEAB CC(=O)N1CCC(C(=O)N2CCC[C@@H]2C(=O)c2cnn(-c3ccc(C)cc3)c2N)CC1 19213090 JJDBUQBEDVJMKS-HXUWFJFHSA-N 423.517 2.195 0 40 HEAB CC[C@H]1C(=O)NCCN1C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1 19716440 BCYSZGSBYKZWMJ-HNNXBMFYSA-N 401.536 2.262 0 40 HEAB O=C1CN(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)c2ccccc2N1 20898471 YFOPJPNDGBEAJD-UHFFFAOYSA-N 413.499 2.214 0 40 HEAB Cn1cccc1[C@@H](CNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1)N1CCOCC1 21156538 GETPGTFDNZOCNE-QGZVFWFLSA-N 424.423 2.172 0 40 HEAB Cc1sc2ncn(CCC(=O)Nc3cccc(-c4nnnn4C)c3)c(=O)c2c1C 23461004 QGXCRDMQFWWBQB-UHFFFAOYSA-N 409.475 2.294 0 40 HEAB COCCOc1cc(NS(=O)(=O)c2c(F)cccc2F)c(C(=O)O)cc1OC 25765909 FGUZZUOAMNTJKY-UHFFFAOYSA-N 417.386 2.498 0 40 HEAB Cc1nccn1Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 30947313 NBFZXYNBUCZZFI-UHFFFAOYSA-N 424.526 2.387 0 40 HEAB NS(=O)(=O)c1ccc(/C=C/C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 32854959 KRFBIOWKVIPSOZ-YPHWWSSASA-N 414.483 2.482 0 40 HEAB C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(=O)Nc1ccc3c(c1)OCO3)C(=O)N2CCO 35127786 HXFLQCKPSVNXGA-LYLBAIIYSA-N 410.426 2.087 0 40 HEAB C[C@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 35267038 VELLMZFMFYJAEU-MAUKXSAKSA-N 413.971 2.341 0 40 HEAB O=C1CN(CCc2ccc(Cl)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 36594776 LJHMLFRYOPXKHA-MOPGFXCFSA-N 404.919 2.397 0 40 HEAB CCCNC(=O)[C@@H]1CCCN([C@@H](C)C(=O)N(C)CC(=O)Nc2ccccc2CC)C1 50997171 XCVJZHWMPQMWIY-PKOBYXMFSA-N 416.566 2.273 0 40 HEAB C[C@H](NC(=O)[C@H]1Oc2ccccc2O[C@@H]1C)c1ccc(S(=O)(=O)N(C)C)cc1 55829696 RPECIVXBHLDMFX-KSMMKXTCSA-N 404.488 2.343 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2F)CC1 58470147 WRGAJIWVICYGTE-JKSUJKDBSA-N 407.467 2.067 0 40 HEAB CN1CCCN(C(=O)c2nc(-c3cn(C[C@H]4CCCO4)cn3)n3ccccc23)CC1 96155148 BONVLNYLUJZEAF-QGZVFWFLSA-N 408.506 2.155 0 40 HEAB COc1ccccc1OCCNC(=O)[C@H]1CC(=O)N(c2n[nH]c3cccc(F)c23)C1 96344199 FTFCEVWPCZFPOD-ZDUSSCGKSA-N 412.421 2.259 0 40 HEAB C[C@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2ccc(F)c(F)c2)C1 139084402 XUWJSSBPSNZTEE-CMPLNLGQSA-N 417.416 2.349 0 40 HEAB COc1cccc(N(CC(=O)Nc2nnc(SC(C)C)s2)S(C)(=O)=O)c1 222809881 LWONPYYTJWUUFF-UHFFFAOYSA-N 416.550 2.452 0 40 HEAB COc1ccc(S(=O)(=O)NCCOc2ccccc2C)cc1C(=O)NC(C)C 224225416 REIIULHODRWKBW-UHFFFAOYSA-N 406.504 2.499 0 40 HEAB CCN(c1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1)S(=O)(=O)CC 225277710 LBWOSTTXNVTWSY-QGZVFWFLSA-N 404.488 2.432 0 40 HEAB Cc1c(CCC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(N)=O)C2)cnn1C 257237651 HHMKHRFZKSXGDF-LPHOPBHVSA-N 418.925 2.486 0 40 HEAB CO[C@H]1CC[C@H](C(=O)N[C@@H](C)C(=O)N2Cc3ccccc3OC[C@H]2CN(C)C)CC1 257319532 VSXYBGSCLGPSRH-XEYPJELSSA-N 417.550 2.048 0 40 HEAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)N1CCCCCC1 408601343 FUANLSUSRVPXFQ-UHFFFAOYSA-N 416.927 2.142 0 40 HEAB COc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C(C)=O)c3)CC2=O)c1 408644105 CZWDDNZNDWSHBW-MRXNPFEDSA-N 410.426 2.433 0 40 HEAB CCCn1cc(Cl)c(C(=O)N2C[C@H](CC(N)=O)[C@H](OC(=O)c3ccccc3)C2)n1 643587086 SXEUAQAKCMAZAS-GOEBONIOSA-N 418.881 2.120 0 40 HEAB COc1ccc(CCN2C(=O)C[C@H]3[C@H](CNC(=O)CCC(=O)O)[C@@H](C)C[C@H]32)cc1 1775964326 GAOCCZMEUXWEMT-WQANXHIZSA-N 402.491 2.092 0 40 HEAB biogenic,in-vitro CCc1ccc(C(=O)N2CCC[C@@]3(CC(C(=O)NCc4cccnc4)=NO3)C2)cn1 2055835317 VCWPELZHSXZKKQ-JOCHJYFZSA-N 407.474 2.107 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@@H]23)c1 4129262 HOQIPUDMWKGZOK-HBPKQKSZSA-N 409.435 2.039 0 40 HEAB CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 4161158 SLTIHYJXRAZZII-LBPRGKRZSA-N 403.508 2.164 0 40 HEAB O=C(O)Cn1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c2ccccc21 4933209 FIUONBARXPWQTJ-CXUHLZMHSA-N 413.455 2.385 0 40 HEAB CCc1ccc(-c2n[nH]c(SCC(=O)N(CC)[C@H]3CCS(=O)(=O)C3)n2)cc1 6168867 QYFDUOCDXQWVMC-HNNXBMFYSA-N 408.549 2.162 0 40 HEAB CCOc1ccc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]c2c1 6485599 FEUDIYNIXFNBNJ-UHFFFAOYSA-N 406.489 2.340 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(C(C)=O)c2)cc1 6560908 DOCJQMXKRJYHIP-UHFFFAOYSA-N 403.460 2.155 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCCOc2ccccc2C)cc1 7255505 XDEVXXWDRQHMGQ-UHFFFAOYSA-N 420.487 2.196 0 40 HEAB O[C@@H](c1nc2cc(Cl)ccc2[nH]1)[C@@H](O)[C@H](O)[C@H](O)c1nc2ccc(Cl)cc2[nH]1 8627327 VRQXLMDQURXILG-YHUYYLMFSA-N 423.256 2.235 0 40 HEAB COCCCNC(=O)c1ccccc1NC(=O)C(=O)NCCc1c[nH]c2ccccc12 9548048 YAHMTMUXXDLVOE-UHFFFAOYSA-N 422.485 2.232 0 40 HEAB O=C(Cn1ncn2nc(-c3ccc(F)cc3)cc2c1=O)Nc1ccc2c(c1)OCO2 11666389 YYKZQJOPZMOZPH-UHFFFAOYSA-N 407.361 2.065 0 40 HEAB COc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1 12072244 VSARWUHQZLQHIO-UHFFFAOYSA-N 417.469 2.388 0 40 HEAB COc1ccc(COC(=O)[C@H](C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1F 12693540 SODOUPJNHOPOGQ-LBPRGKRZSA-N 424.450 2.203 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCCN1CCCC1 13613885 OAHDBRHJYQPJJJ-UHFFFAOYSA-N 409.552 2.086 0 40 HEAB COCCNC(=O)Cc1ccc(NC(=O)c2ccc(OC)c(OC)c2OC)cc1 13717137 UWCXLXDKLMWSTH-UHFFFAOYSA-N 402.447 2.270 0 40 HEAB Cc1ccc2nc(COC(=O)CCN3C(=O)[C@H](C)Oc4ccccc43)cc(=O)n2c1 16192299 LLWYKQLBYLYFKV-HNNXBMFYSA-N 407.426 2.250 0 40 HEAB COc1ccccc1[C@@H](CNC(=O)Cc1n[nH]c(=O)c2ccccc12)N1CCCC1 18011537 VLUIOLQAWJFIJF-HXUWFJFHSA-N 406.486 2.428 0 40 HEAB CNS(=O)(=O)c1ccc(F)c(C(=O)Nc2cnn(Cc3ccccc3F)c2)c1 19659652 KWEGMPDLRKMLTD-UHFFFAOYSA-N 406.414 2.370 0 40 HEAB Cn1cc2c(n1)[C@@H](C(=O)N1CCOCC1)CN(Cc1ccc(-c3ccccn3)cc1)C2 19701483 ZRXPGWRCAMXUFV-NRFANRHFSA-N 417.513 2.440 0 40 HEAB CCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1 20005044 IPMYFSWLRLCCKE-KRWDZBQOSA-N 406.504 2.120 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 20768676 UMYGUCXYZXRTHQ-UHFFFAOYSA-N 418.924 2.077 0 40 HEAB O=C(COc1ccc(F)cc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1 22227543 CWDQRVYWBLFSDM-UHFFFAOYSA-N 406.479 2.348 0 40 HEAB Cc1cc(C)c(C(=O)COC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)c1 23066781 FYOYPHQZZXYATE-UHFFFAOYSA-N 401.440 2.182 0 40 HEAB Cc1ccc(S(C)(=O)=O)cc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21 23459608 ZOABXEHKXVGGLK-UHFFFAOYSA-N 408.863 2.416 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(C)C[C@@H]2c2ccccc2)cc1 24443769 UYAMNWDMXWUSSK-HXUWFJFHSA-N 401.532 2.179 0 40 HEAB CN1CCc2nc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)sc2C1 25721037 XVDHUEAVCMAQFF-UHFFFAOYSA-N 414.940 2.044 0 40 HEAB Cc1c(Cl)cccc1NC(=O)CNC(=O)COCc1nc2ccccc2c(=O)[nH]1 30873528 OEZCOWRCFJMHDJ-UHFFFAOYSA-N 414.849 2.156 0 40 HEAB O=C(CCCn1nnc2ccccc2c1=O)NC1CCN(Cc2ccccc2)CC1 32101805 FKBRJEHCMXHBOR-UHFFFAOYSA-N 405.502 2.353 0 40 HEAB Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCN(C(=O)c2ccco2)CC1)CC3 35999892 VMQQSKSVLJMUFW-UHFFFAOYSA-N 406.486 2.412 0 40 HEAB CC1(C)CS(=O)(=O)N(c2ccc(C(=O)Nc3ccc(O)c(C(=O)O)c3)cc2)C1=O 41182043 FHWBOROLUXOBKH-UHFFFAOYSA-N 418.427 2.045 0 40 HEAB CCOc1cccc(NS(=O)(=O)c2ccc(N3C[C@H](C(=O)O)CC3=O)cc2)c1 55652061 HYXYEZXSQKHAAQ-CYBMUJFWSA-N 404.444 2.324 0 40 HEAB Cc1ccc(CN(CCN(C)C)C(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)o1 58129107 ZYUKBYAKYUQASH-UHFFFAOYSA-N 423.535 2.478 0 40 HEAB CC(=O)Nc1ccc(C(=O)CN2CCC[C@@]3(CNC(=O)c4ccccc4O3)C2)cc1 72334244 ACJLIIMHDJJEFU-HSZRJFAPSA-N 407.470 2.485 0 40 HEAB Cc1nccn1CCNS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)C1CCCC1)CC2 72345862 JGQXUSRSHJIWSP-FQEVSTJZSA-N 416.547 2.464 0 40 HEAB COC(=O)[C@]1(CC(=O)N2CCCC2)C(=O)C[C@H]2CC[C@H]1N2Cc1ccc(F)cc1 100186449 RKJUGOOXKZJATC-HMFYCAOWSA-N 402.466 2.303 0 40 HEAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O 106857480 IFVZXWHEWXLZCS-MCFFVMPBSA-N 415.490 2.176 0 40 HEAB CC(C)(C)OC(=O)N[C@@]1(CN)[C@H](c2ccc(Br)cc2)[C@@H]1S(C)(=O)=O 218193246 UUVZOKGAQXAXDM-WWGRRREGSA-N 419.341 2.182 0 40 HEAB CN1Cc2ccc(NC(=O)[C@@H]3CCC(=O)N3Cc3ccc4c(c3)OCO4)cc2C1=O 223348063 GGGJMDVSBPHLRW-KRWDZBQOSA-N 407.426 2.131 0 40 HEAB COCc1cccc(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 224114639 FBZNCLACPLBJSO-AWEZNQCLSA-N 420.487 2.397 0 40 HEAB COc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC 224800777 OZJVPPVEUUHPQY-UHFFFAOYSA-N 411.432 2.001 0 40 HEAB Cc1cccc(N([C@@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)c1 225273781 QANLRKMOYFBBQL-DOTOQJQBSA-N 404.488 2.106 0 40 HEAB NC(=O)COc1ccc(S(=O)(=O)NCc2cccnc2-c2ccsc2)cc1 225649664 BARVKKSXGDAIBY-UHFFFAOYSA-N 403.485 2.153 0 40 HEAB O=C(Cn1cc(COc2ccccc2F)nn1)Nc1ccc(N2CCOCC2)cc1 227168104 DDDYXIBZPKFGEF-UHFFFAOYSA-N 411.437 2.472 0 40 HEAB COC(=O)[C@H](NC(=O)[C@@H]1C[C@H]2CC[C@H]1C[C@]21NC(=O)c2ccccc2O1)C(C)C 248245605 QEFWPJWNFLATEH-WTYUOHTDSA-N 400.475 2.255 0 40 HEAB COc1ccc(N([C@H](C)C(=O)NCCOCc2ccccc2)S(C)(=O)=O)cc1 260793364 OCUCRFQDYKGZRM-MRXNPFEDSA-N 406.504 2.183 0 40 HEAB O=C(Nc1cccc(F)c1)c1nnc2n1C[C@@H]1CN(C(=O)c3ccncc3)C[C@@H]1C2 306135674 OXNLKWXEKSKZLY-GJZGRUSLSA-N 406.421 2.009 0 40 HEAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C 408530305 KCJNURYDEZMBKW-UHFFFAOYSA-N 418.515 2.483 0 40 HEAB Cc1ccccc1NS(=O)(=O)c1ccc(O[C@H](C)C(=O)N2CCOCC2)cc1 408587435 BVWDQLZREJIIST-MRXNPFEDSA-N 404.488 2.422 0 40 HEAB Cc1nc(C(=O)N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cs1 1776001786 LYJWUAMUSUYGCJ-UHFFFAOYSA-N 411.413 2.261 0 40 HEAB CC(C)(C)c1ccc(N2C[C@@H]3CN([C@H]4CCN(CC(F)(F)F)C4=O)C[C@H]3C2)nn1 1888853525 UQGXFPKIAYRPTO-KKUMJFAQSA-N 411.472 2.305 0 40 HEAB CCc1ncnc(N(C)CC2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c1F 1888890745 YKQPSQJFCCGPCP-UHFFFAOYSA-N 417.510 2.475 0 40 HEAB COC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc1 3267212 VDIHIHCRROQMAZ-JOCHJYFZSA-N 407.426 2.195 0 40 HEAB C[C@H]1CCCC[C@H]1NC(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 4272278 MLQFQBOPIRPDKB-QFBILLFUSA-N 411.502 2.378 0 40 HEAB O=C(CN1CCC(NC(=O)c2ccc(F)cc2)CC1)NCc1ccc2c(c1)OCO2 4910146 UWQKLNQWVLTQSG-UHFFFAOYSA-N 413.449 2.065 0 40 HEAB CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OC)c(Cl)c2)n(C)c1=O 4945147 KSUQSULQKNUWKK-NSHDSACASA-N 403.870 2.366 0 40 HEAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2N)cc1 5047382 VIDHMPWGUFPTBZ-UHFFFAOYSA-N 401.423 2.315 0 40 HEAB O=C(NCc1ccc(F)cc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 5131617 PEQKTHAMXMIOMH-UHFFFAOYSA-N 401.463 2.303 0 40 HEAB COc1ccc(C2=NO[C@H]3[C@@H]2[C@H]2O[C@@H]3[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]23)cc1 5398242 RXBXCAIMTYLQFV-LLGWXDCBSA-N 404.422 2.310 0 40 HEAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)COc1ccccc1F 6789966 WJTLQVGWLGTWQB-HNNXBMFYSA-N 409.483 2.036 0 40 HEAB COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCN2C(=O)c3ccccc3C2=O)cc1 7736130 MERCMSGHQFGMDH-BRADTZPFSA-N 408.410 2.010 0 40 HEAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 8036866 DJXROYMGUQPBPW-CQSZACIVSA-N 413.405 2.319 0 40 HEAB COc1ccc2cc(S(=O)(=O)N3CCCC3)ccc2c1S(=O)(=O)N1CCCC1 8834405 CLQUXGUXOALKIE-UHFFFAOYSA-N 424.544 2.417 0 40 HEAB CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1nncs1 9303778 TZMPGUNUTGRBLK-UHFFFAOYSA-N 406.493 2.468 0 40 HEAB COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ncccc32)c1 9660555 QEBDYETYDKOIDG-UHFFFAOYSA-N 416.437 2.254 0 40 HEAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)c1cncn1-c1ccc(F)cc1 9899381 SWGDOSOEIITRRZ-UHFFFAOYSA-N 402.451 2.192 0 40 HEAB COc1ccc(C)cc1CN(C)C(=O)[C@H](C)NC1=NS(=O)(=O)c2ccccc21 9918872 OJRMCVGPJBOPRP-AWEZNQCLSA-N 401.488 2.089 0 40 HEAB CCCN1C(=O)[C@@](NC(=O)c2ccccc2OC)(C(F)(F)F)C(C(=O)OC)=C1C 12411070 HIRLCKHCBTVXNQ-GOSISDBHSA-N 414.380 2.425 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)c2ccc(=O)n(Cc3ccccc3Cl)c2)cc1 12455317 IZGWXYMWZCEGFP-UHFFFAOYSA-N 417.874 2.450 0 40 HEAB CCN(C(=O)CSc1n[nH]c(/C=C/c2ccc(C)o2)n1)[C@@H]1CCS(=O)(=O)C1 12840603 KXOBURQAUXWGQJ-KTRBRXNASA-N 410.521 2.004 0 40 HEAB CCOc1cc2c(cc1CNC(=O)c1ccc(S(=O)(=O)NC)cc1)O[C@H](C)C2 12977253 GKJPBWBIWYLPTJ-CYBMUJFWSA-N 404.488 2.247 0 40 HEAB Cc1ccc(C(=O)NCC(=O)NC[C@H](c2cccs2)N2CCOCC2)cc1C 13013528 HSJPZLUFDBEXEJ-GOSISDBHSA-N 401.532 2.284 0 40 HEAB COC(=O)C1CCN(C(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)CC1 13672093 XDCSPQJITDBOPW-UHFFFAOYSA-N 410.536 2.162 0 40 HEAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1 13992633 LFXJTGDZLSXOEH-QGZVFWFLSA-N 417.531 2.337 0 40 HEAB Cn1cc(C(=O)N2CCN(c3ncccn3)CC2)c(-c2ccc3c(c2)OCCCO3)n1 14797577 MEIUUDMIJQPYAK-UHFFFAOYSA-N 420.473 2.001 0 40 HEAB COc1ccccc1CNC(=O)c1cn(C)c2c(=O)n(-c3ccc(C)cc3)c(=O)[nH]c12 17052051 OZMOWIJZKOKIIT-UHFFFAOYSA-N 418.453 2.265 0 40 HEAB COc1ccc2cc(CN(CCO)C(=O)c3cn4ccc(C)cc4n3)c(=O)[nH]c2c1 19238160 MAZJTHDRFVKTTK-UHFFFAOYSA-N 406.442 2.128 0 40 HEAB O=S(=O)(c1ccc(F)cc1)N1C[C@@H]2CCCN2C[C@@H]1Cn1nnc2ccccc21 19376715 JKTJZLGAYYZZPG-DLBZAZTESA-N 415.494 2.108 0 40 HEAB Cc1c(CN2[C@H](c3nc(-c4ccccc4)no3)[C@H]3CC[C@@H]2C3)c(=O)n(C)c(=O)n1C 19577081 RMFSXZKJZRHDES-JZXOWHBKSA-N 407.474 2.168 0 40 HEAB CNC(=O)c1cnc(C)nc1[C@@H]1CCCCN1CCS(=O)(=O)c1ccccc1 19766983 PEYDJIHPYFRKMN-SFHVURJKSA-N 402.520 2.146 0 40 HEAB CCN(c1ccc(OCC(=O)N[C@@H](C)COC)cc1)S(=O)(=O)c1ccccc1 19937948 WSDFDNWPVQQEHK-INIZCTEOSA-N 406.504 2.432 0 40 HEAB Cc1c(C)c2ccc(O[C@H](C)C(=O)NCCCN3CCOCC3)c(C)c2oc1=O 20547104 XPKXZKJFIPTAMD-QGZVFWFLSA-N 402.491 2.324 0 40 HEAB COC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)c1 22534399 PVNKTCBUSKRACF-UHFFFAOYSA-N 404.444 2.409 0 40 HEAB CC(C)CNC(=O)CN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 22778504 SEHUAOJIVFCGEN-UHFFFAOYSA-N 400.445 2.034 0 40 HEAB Cc1sc2ncn(CCC(=O)OCc3cc(=O)n4ccsc4n3)c(=O)c2c1C 23565522 NYAAUMQOVHNGCY-UHFFFAOYSA-N 416.484 2.278 0 40 HEAB CN(Cc1ccccc1N1CCOCC1)C(=O)CN1C(=O)CCOc2ccccc21 24774842 ZNADVHRHYBWQAU-UHFFFAOYSA-N 409.486 2.297 0 40 HEAB O=C(Nc1cccc(C(=O)NCCc2ccc(F)cc2)c1)N[C@H]1CCS(=O)(=O)C1 32104600 FNFYSESTVJAWHI-SFHVURJKSA-N 419.478 2.107 0 40 HEAB O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)C1CCN(C(=O)c2ccco2)CC1 32883720 PRDUCTZDFBMVNW-UHFFFAOYSA-N 417.487 2.310 0 40 HEAB O=C(NC1CC1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 37222256 OQSOELYTETWUTK-FQEVSTJZSA-N 417.506 2.152 0 40 HEAB CCOC(=O)c1cccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c1 44911550 IHUSWMCYAHJJMC-SFHVURJKSA-N 418.471 2.419 0 40 HEAB CCN1CCN2c3cccc(Cl)c3CC3(C(=O)N(CC)C(=O)N(CC)C3=O)[C@@H]2C1 57099744 ORULVQPKGJSAEF-KRWDZBQOSA-N 418.925 2.224 0 40 HEAB COC(=O)C1(NCc2cc(=O)oc3cc(C)c(C(C)C)cc23)CCS(=O)(=O)CC1 79099707 JYNNIMSJIUXBOK-UHFFFAOYSA-N 421.515 2.435 0 40 HEAB O=C(CN1CCN([C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)CC1)NC1CC1 96908297 RZDCKHQAJRFHCY-QFIPXVFZSA-N 410.493 2.402 0 40 HEAB O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1cccc(-c2nnnn2C2CC2)c1 102690964 FANNMKVYODIQBB-IRXDYDNUSA-N 408.462 2.179 0 40 HEAB C[C@H](C(=O)N1CCN(c2ccccc2)CC1)N(c1ccccc1F)S(C)(=O)=O 113957238 QCRDPNNREZIHBF-MRXNPFEDSA-N 405.495 2.329 0 40 HEAB COc1ccccc1CN1CCC(O)(c2csc(CN3CC[C@@H](O)C3)n2)CC1 225422241 DCWYSNSJVBDBRD-QGZVFWFLSA-N 403.548 2.202 0 40 HEAB biogenic,in-vitro CNC(=O)c1sc2nc([C@H]3CCCN3C(=O)CN3CCCCC3)ccc2c1N 257240003 HRRPIPVBZNVBCS-OAHLLOKOSA-N 401.536 2.388 0 40 HEAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C)c3)CC2=O)cc1 408664239 YXQQXMVYGITCFI-INIZCTEOSA-N 410.426 2.316 0 40 HEAB CCOCCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 409390439 VGDZGNHKTMEUJR-UHFFFAOYSA-N 420.531 2.429 0 40 HEAB CC1=C(C(=O)N2CCc3c(Br)cccc3C2)[C@H](C)n2nnnc2N1C 1610912102 HMUVMYQHRPUXHK-NSHDSACASA-N 403.284 2.305 0 40 HEAB O=C(c1cnccn1)N1CCCCCc2cc(Cl)ccc2OC[C@@H](O)[C@@H](O)CC1 1615161088 LUMDYKZUTRUDAY-RBUKOAKNSA-N 419.909 2.490 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@@H](O)c2ccc(-c3ccco3)s2)cc1C(N)=O 1775969030 UBQHZATZWLDSEK-CYBMUJFWSA-N 422.484 2.128 0 40 HEAB CN(C(=O)NCc1ccccc1)C1CN(c2ccc3nnc(-c4cccnc4)n3n2)C1 1775970285 AHDZYZJIBGVDMT-UHFFFAOYSA-N 414.473 2.217 0 40 HEAB CSc1cccc(NC(=O)C(=O)NCC2(N3CCOCC3)CCSCC2)c1 1775973763 FNCQGUIBLUVCCK-UHFFFAOYSA-N 409.577 2.061 0 40 HEAB CC(=O)Oc1ccc(C(=O)N2CCc3nn4ccc(N5CCCC5)nc4c3C2)cc1 2055772412 GQHWMJPTDIIEGL-UHFFFAOYSA-N 405.458 2.453 0 40 HEAB CCCn1c(SCC(=O)Nc2ccccc2CC)nc2c1c(=O)n(C)c(=O)n2C 880791 HBBRECVVFWMKQR-UHFFFAOYSA-N 415.519 2.137 0 40 HEAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)COC)scc12 4121274 JBVRADSDYRJPNZ-UHFFFAOYSA-N 405.407 2.348 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nnc3ccccn23)c1 5212984 UVASGYPLAPHWNG-UHFFFAOYSA-N 419.532 2.491 0 40 HEAB CCCc1cc(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)c(-n2nc(C)cc2C)n1 5254758 RESAPFKQKFLCFR-UHFFFAOYSA-N 423.473 2.043 0 40 HEAB CS(=O)(=O)c1ccc(-c2cccc(NS(=O)(=O)c3cccc(F)c3)c2)nn1 7428093 BZRHJWLWFXKMAN-UHFFFAOYSA-N 407.448 2.487 0 40 HEAB COc1ccc(NC(=O)CSc2nccn2C)cc1S(=O)(=O)N1CCCCC1 9349352 APAHBCNIUGDBAS-UHFFFAOYSA-N 424.548 2.334 0 40 HEAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)c1c[nH]nc1-c1ccc(F)cc1 9899635 VZBFHCWOCXVIFI-UHFFFAOYSA-N 402.451 2.396 0 40 HEAB CC(=O)N1CCC(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)CC1 10736262 CRGILOSTHDNNNW-UHFFFAOYSA-N 419.478 2.367 0 40 HEAB CCOC(=O)c1sc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1C 11360161 PFEAQZOLWRTXRQ-UHFFFAOYSA-N 408.457 2.016 0 40 HEAB Cc1cn2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc2n1-c1cccc(O)c1 12323987 UAVNSOAPOXNTCW-UHFFFAOYSA-N 419.416 2.340 0 40 HEAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1c(F)cccc1F 12538433 SXGKWMLRUIPLGU-SFHVURJKSA-N 417.412 2.030 0 40 HEAB O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1nc(-c2ccc(Cl)cc2)no1 13128150 YACXSOIXAZTTBC-UHFFFAOYSA-N 420.878 2.385 0 40 HEAB C[C@@H](Sc1nnc2c(Cl)cc(Cl)cn12)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 18521389 LGYIRDJARNKGIF-PSASIEDQSA-N 423.347 2.162 0 40 HEAB COc1ccccc1C1=NO[C@H](CC2(C(=O)N3CC[C@H](CO)C3)CCOCC2)C1 19569297 TVBTVEVDALKJBL-IRXDYDNUSA-N 402.491 2.216 0 40 HEAB CCCC(=O)N1CCC(c2nc([C@H]3CC(=O)N(CCOC)C3)cc(N(C)C)n2)CC1 19697322 WSJPHTYRELGUFA-KRWDZBQOSA-N 417.554 2.011 0 40 HEAB CNCc1cc(NC)nc([C@@H]2CCCN2S(=O)(=O)c2cc(C)c(OC)cc2C)n1 19760611 QFXVNNWXIUQIDS-INIZCTEOSA-N 419.551 2.389 0 40 HEAB NC(=O)Cc1ccc(OCc2noc(C(=O)NCc3cccc(Cl)c3)n2)cc1 20745736 QYTSILIDZHUUGF-UHFFFAOYSA-N 400.822 2.260 0 40 HEAB CNS(=O)(=O)c1cc(-c2cc(C(=O)Nc3ccccc3OC)n[nH]2)ccc1OC 21806224 UWSJPMGPRDUULZ-UHFFFAOYSA-N 416.459 2.254 0 40 HEAB C[C@@H](NC(=O)C(=O)NC[C@H](c1ccc(F)cc1)N1CCN(C)CC1)c1ccccc1 22778688 YXXZAANTXFBFKZ-DYESRHJHSA-N 412.509 2.108 0 40 HEAB CCOC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O 23074711 CRIORLHKCKTWCY-IBGZPJMESA-N 401.444 2.331 0 40 HEAB CCc1ccc([C@H](C)NC(=O)Cn2cc(S(=O)(=O)N(CC)CC)ccc2=O)cc1 24719394 OQSRPPNJEHDPJR-INIZCTEOSA-N 419.547 2.319 0 40 HEAB CC(=O)NCc1ccc(S(=O)(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)s1 25875922 KWOZLSOYBXJTCC-ZDUSSCGKSA-N 419.532 2.347 0 40 HEAB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)OCC(=O)N(C)Cc1ccc2c(c1)OCCO2 30717022 GSAAETKICJROKA-LHSJRXKWSA-N 413.426 2.188 0 40 HEAB O=C(NC[C@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)c2cccs2)CC1 31240641 BYZXTKQAVPOOMP-HNNXBMFYSA-N 422.528 2.105 0 40 HEAB Cc1nc(NC(=O)CCNC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)sc1C 32092776 XOVDNEZNSBPJQB-ZDUSSCGKSA-N 404.467 2.397 0 40 HEAB Cn1c(SCC(=O)NC2CCCCCCC2)nnc1[C@H]1CCS(=O)(=O)C1 32777807 JLCKZEBHAOYJAT-ZDUSSCGKSA-N 400.570 2.038 0 40 HEAB COc1ccc(S(=O)(=O)NCCC(=O)N2CCC(c3ccc(O)cc3)CC2)cc1 32892974 PAEAMQWQLNZVLL-UHFFFAOYSA-N 418.515 2.475 0 40 HEAB CC(=O)N1c2ccc(S(=O)(=O)NCc3cccnc3-n3cccn3)cc2C[C@@H]1C 40105071 DXIGRMXZGWBZFV-AWEZNQCLSA-N 411.487 2.043 0 40 HEAB COc1ccc(NC(=O)Cn2c(=O)n(C3CC3)c(=O)c3nscc32)cc1Cl 49403962 QUQTZCQIWUBDBJ-UHFFFAOYSA-N 406.851 2.255 0 40 HEAB COc1ccc([C@H](C)NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)cc1F 58019117 BFRSCNUCRFMMJA-NSHDSACASA-N 402.469 2.245 0 40 HEAB O=C1CCc2cc(S(=O)(=O)Nc3cc(F)cc(N4CCOCC4)c3)ccc2N1 58155245 CMBLOGRUURIJJZ-UHFFFAOYSA-N 405.451 2.348 0 40 HEAB O=C(CN1C(=O)S[C@@H]([C@H]2SC(=O)NC2=O)C1=O)Nc1cccc2ccccc12 65090518 KKOHNCXSBSOAIY-KGLIPLIRSA-N 415.452 2.194 0 40 HEAB Cc1cnc(NC(=O)[C@@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2ccccc2O3)s1 72326734 YOKSHLVEMBSIPG-ZUOKHONESA-N 414.487 2.310 0 40 HEAB COc1ccc([C@H](CO)N(C)C(=O)Nc2ccc(OC)c(-n3nnnc3C)c2)cc1 84297337 UHZYKELOTPZCIA-SFHVURJKSA-N 412.450 2.185 0 40 HEAB O=C(Cn1cnc2ccccc2c1=O)NCCCCCCc1nnc2ccccn12 94993164 BPPSVAQWPHGRLT-UHFFFAOYSA-N 404.474 2.359 0 40 HEAB COc1ccccc1-n1cc(C(=O)NCCN2CCOCC2)c2ccccc2c1=O 95476345 CRAKWYDCJBVOJT-UHFFFAOYSA-N 407.470 2.061 0 40 HEAB C[C@@H](NCC(C)(C)N1CCOCC1)[C@@H]1CN(C(=O)OCc2ccccc2)CCO1 96013549 YBXGYLJQLDPEAN-QUCCMNQESA-N 405.539 2.113 0 40 HEAB CCN1CC[C@@]2(CN(CCOC)CC23CCN(C(=O)c2cccc(C)c2)CC3)C1=O 96262799 VQRKKERRYJCVJZ-XMMPIXPASA-N 413.562 2.418 0 40 HEAB CC(=O)OC[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118928551 JFWNIXUMAYPUCO-BBXMHCRQSA-N 410.551 2.016 0 40 HEAB O=C(c1ccc(-n2nnc3ccccc3c2=O)cc1)N1CCN(c2ccccn2)CC1 197538734 VVNCYVBULLYNBE-UHFFFAOYSA-N 412.453 2.138 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)NCCSCc2ccccc2F)s1 223897112 LYEBPYDGVGKREZ-UHFFFAOYSA-N 404.514 2.237 0 40 HEAB Cc1cc(Cl)ccc1N(CC(=O)NC[C@@H]1COc2ccccc2O1)S(C)(=O)=O 225244639 MANJXJRBGPHNBH-OAHLLOKOSA-N 424.906 2.371 0 40 HEAB CC(=O)N[C@@H]1C[C@@H](C(=O)O)N(Cc2ccccc2OCC(=O)O)[C@H]1c1ccccc1 257271793 MZUWEICEQYPVGA-LQWHRVPQSA-N 412.442 2.055 0 40 HEAB COCC(=O)N[C@H]1[C@H](c2ccccc2)N(C(=O)NC2CCCCC2)CC[C@@]1(C)O 514289031 FIQLHHVAECMWLR-JAXLGGSGSA-N 403.523 2.358 0 40 HEAB biogenic,in-vitro CCC[C@H](C)N1C[C@H]2C(=O)NC3(CCN(S(=O)(=O)c4ccc(C)cc4)CC3)[C@H]2C1 585106206 DOSUUSAKNNGWNS-SXLOBPIMSA-N 419.591 2.385 0 40 HEAB Cc1ccc(C(=O)N2CCN3C(=O)OC4(CCN(c5ccc(F)cn5)CC4)[C@@H]3C2)o1 1549160522 GFBCGVAAGPIXDU-KRWDZBQOSA-N 414.437 2.438 0 40 HEAB O=C(c1ccc(N2CCCCC2)nn1)N1CCC(COc2ccc3nccn3n2)CC1 1888900845 QGQBMDXTBNQAHG-UHFFFAOYSA-N 421.505 2.441 0 40 HEAB CCc1nc(N2C[C@H]3CN(C(=O)c4cc(-c5cccnc5)on4)C[C@H]3C2)nc(O)c1F 1888919436 NSCIIFOPRZQYRS-OKILXGFUSA-N 424.436 2.142 0 40 HEAB COc1ccc(CN2C[C@@H](Cn3ccn(-c4ccccc4)c(=O)c3=O)CC2=O)cc1 1888942791 RRIGRNCTMLOLFX-GOSISDBHSA-N 405.454 2.057 0 40 HEAB Cc1ncn(CC(=O)N2CCC[C@@H](N(C)c3ncccc3C(F)(F)F)C2)c(=O)c1C 1889141300 MHOHLDCCHFHQMX-OAHLLOKOSA-N 423.439 2.401 0 40 HEAB Cc1cc(N2CCC[C@@](O)(CNC(=O)Cn3c(C(C)C)nc4ccccc43)C2)ncn1 2037879973 AXYGGOZNNSSZFY-HSZRJFAPSA-N 422.533 2.406 0 40 HEAB COc1ncc(CN2CCO[C@]3(CO[C@H](C(=O)NCc4ccccc4)C3)C2)cc1C 2056226590 VPBAFBVNLQCDLU-REWPJTCUSA-N 411.502 2.075 0 40 HEAB CC(=O)NC1=NN(C(C)=O)[C@@](C)(CS(=O)(=O)c2ccc3ccccc3c2)S1 865572 RMOCWUVBESRSMH-GOSISDBHSA-N 405.501 2.332 0 40 HEAB O=C(COC(=O)CNC(=O)c1cccc(F)c1)Nc1ncc(Cl)cc1Cl 5560651 KCYJMVXZPWKHSY-UHFFFAOYSA-N 400.193 2.439 0 40 HEAB C[C@@H]1CCCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1 6881942 TZGUXJRVFZFCJH-CQSZACIVSA-N 415.943 2.031 0 40 HEAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCSCc1cccs1 8350639 HTSDMWKHQYXUFM-LBPRGKRZSA-N 409.558 2.225 0 40 HEAB Cc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)cc1 8583871 UBRBKHVAJDPGPX-UHFFFAOYSA-N 411.549 2.466 0 40 HEAB COc1ccc2c(c1)CCC[C@@]21NC(=O)N([C@@H](C)C(=O)NCc2ccccc2)C1=O 8727681 ZWLWCUJVTNTBPS-NPMXOYFQSA-N 407.470 2.484 0 40 HEAB Cc1ccc(NC(=O)Cn2nc3n(c(=O)c2=O)CCN3c2ccccc2)cc1Cl 8848803 SOYCBMAJJZCFBQ-UHFFFAOYSA-N 411.849 2.157 0 40 HEAB CCOC(=O)N1CCN(S(=O)(=O)c2cc(Br)c(C)cc2OC)CC1 8901313 ZAWWPDYZHBTZRO-UHFFFAOYSA-N 421.313 2.229 0 40 HEAB O=C(O)[C@@H]1CCCN1S(=O)(=O)c1cc(Br)ccc1Br 11851834 VACHCVAPPILYEF-VIFPVBQESA-N 413.087 2.449 0 40 HEAB C[C@H](NC(=O)Cc1csc(-c2ccccn2)n1)c1ccc(S(N)(=O)=O)cc1 12765344 WSUYRJISBWOMPH-LBPRGKRZSA-N 402.501 2.272 0 40 HEAB Cc1sc2ncn(CC(=O)N3CCC[C@H](C(N)=O)C3)c(=O)c2c1-c1ccccc1 12975448 JYVUMQZQPPHXDD-HNNXBMFYSA-N 410.499 2.157 0 40 HEAB CCOc1cc2c(cc1CNC(=O)c1cc(S(N)(=O)=O)ccc1C)O[C@@H](C)C2 12998045 XNRKYQNBSFABTN-ZDUSSCGKSA-N 404.488 2.295 0 40 HEAB Cc1nn(C)cc1C(=O)N1CCC[C@@H](N(C)S(=O)(=O)c2cccc(F)c2)CC1 19749650 VWXOEAFWSCYPIY-MRXNPFEDSA-N 408.499 2.183 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)Cc2nc(-c3ccc4c(c3)OCO4)no2)c1 23126271 UHYXSPDASBQACT-UHFFFAOYSA-N 404.400 2.456 0 40 HEAB CCOC(=O)c1ccc(NC(=O)c2c3c(nn2[C@H]2CCS(=O)(=O)C2)CCC3)cc1 23137010 DFOMGVTZTQZJFO-HNNXBMFYSA-N 417.487 2.160 0 40 HEAB C[C@H](C1CC1)n1nccc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 24922170 JXAWXERLLZJLEK-CQSZACIVSA-N 404.492 2.127 0 40 HEAB Cc1cc(N2CCN(C(=O)CCn3c(=O)n(C)c4ccccc43)CC2)nc(C(C)C)n1 27017346 XLXWJLZMNIDEKR-UHFFFAOYSA-N 422.533 2.301 0 40 HEAB Cc1ccc(CNC(=O)NCC(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1 27119931 UUZBIHNYGHYJHM-UHFFFAOYSA-N 408.502 2.215 0 40 HEAB CS(=O)(=O)N1CCC(NC(=O)NCCCCOc2ccc(Cl)cc2)CC1 29725165 IKPKHNVZPMKOMV-UHFFFAOYSA-N 403.932 2.222 0 40 HEAB CCNS(=O)(=O)c1ccc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1 31166752 FAAPCLLDXCRHHB-UHFFFAOYSA-N 416.455 2.417 0 40 HEAB Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCCc3ccc(-n4cccn4)cc3)c(C)c12 36392560 AGWFFYORRWYFFM-UHFFFAOYSA-N 418.501 2.356 0 40 HEAB O=C(NCCc1ccccc1)C(=O)NCC1CCN(C(=O)Oc2ccccc2)CC1 43941905 UISLCTSQGQHWFT-UHFFFAOYSA-N 409.486 2.373 0 40 HEAB O=C(CNC(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1nnc(C2CC2)s1 44901727 OQTJHYANEKXHMN-UHFFFAOYSA-N 404.471 2.025 0 40 HEAB CC(C)Oc1cccc(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 46664246 MVTSFTMABKCORX-UHFFFAOYSA-N 418.515 2.425 0 40 HEAB COc1ccccc1CN1CC(=O)N(c2ccc(C)c(C)c2)[C@@H]2CS(=O)(=O)C[C@@H]21 55387483 VKCMPTZAWMNUIU-VQTJNVASSA-N 414.527 2.326 0 40 HEAB O=C(C[C@H]1C(=O)OC[C@@H]2CCCCN21)Nc1ccc(I)cc1 58160528 IGNIAFHNLCEPTI-KBPBESRZSA-N 414.243 2.400 0 40 HEAB Cn1c(=O)c2c(c(-c3ccccc3)cn2C)n(CC(=O)NCc2ccc(F)cc2)c1=O 67235327 MRQHOHIFUKJLHU-UHFFFAOYSA-N 420.444 2.161 0 40 HEAB Cc1ccc2[nH]c(=O)c(CNc3ccc(N4CCN(C)CC4)cc3C(N)=O)cc2c1 72389406 LWPDICXTIOEYJR-UHFFFAOYSA-N 405.502 2.299 0 40 HEAB COc1ccccc1CN1CCc2nc([C@H]3CCN(C(=O)[C@H]4C[C@H]4C)C3)[nH]c(=O)c2C1 72399138 UBJARVAUGANOPS-NJAFHUGGSA-N 422.529 2.309 0 40 HEAB COc1ccc(OC)c(NC(=O)CNC(=O)N2CCN(Cc3ccccc3)CC2)c1 79483924 CGROMJVNRHRAKP-UHFFFAOYSA-N 412.490 2.170 0 40 HEAB COc1ccc(CCN(C)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1OC 83861070 FWNAWRYXUADLSF-QSFXBCCZSA-N 421.563 2.431 0 40 HEAB O=C1CN(C(=O)COC(=O)C2(c3ccc(Br)cc3)CCCCC2)CCN1 84393223 JDWFNZXWFUMJQU-UHFFFAOYSA-N 423.307 2.153 0 40 HEAB O=C(NC[C@H](O)c1ccccc1F)[C@H]1CCCN1C1CCN(CC(F)(F)F)CC1 89813228 KHDCPGCENDOWTC-MSOLQXFVSA-N 417.447 2.466 0 40 HEAB Cc1ccc(C(=O)NCCNC(=O)c2nn(-c3ccc(F)cc3)cc2O)cc1F 95406701 YZJJMZMXLDEVBJ-UHFFFAOYSA-N 400.385 2.324 0 40 HEAB CC1CCN(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)CC1 106128662 MYDWIAONYJBNJJ-IBGZPJMESA-N 407.580 2.326 0 40 HEAB CSc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)c1 220067023 PVGCVDBDNYSTLA-UHFFFAOYSA-N 408.501 2.220 0 40 HEAB CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCCN1CCOCC1)c1ccccc1 223474774 YPDVEENPGQTQDL-QFIPXVFZSA-N 413.493 2.364 0 40 HEAB COc1ccccc1OC[C@H](C)NC(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O 224981769 QXEIHYHFKYROJZ-HNAYVOBHSA-N 406.504 2.211 0 40 HEAB COc1ccc(-n2nccc2-c2nc(C(=O)NCCCCO)c3cnccn23)cc1 306134161 NEUZAYIRRPOMSC-UHFFFAOYSA-N 406.446 2.093 0 40 HEAB CS(=O)(=O)N1CCC[C@H](c2nc(C(=O)NCc3ccccc3)c3ccccn23)C1 306145017 ZUXXATMXWYCQEF-KRWDZBQOSA-N 412.515 2.403 0 40 HEAB CCC(C)(C)NC(=O)c1ccc(NC(=O)Cc2ccc(S(N)(=O)=O)s2)cc1 517455686 GFWRANDJNMYOPN-UHFFFAOYSA-N 409.533 2.495 0 40 HEAB Cc1cc(=O)c(OCC(=O)NCC2(Cc3nnc4ccccn34)CCCCC2)c[nH]1 524735647 PRJBPJFSMXDCQF-UHFFFAOYSA-N 409.490 2.414 0 40 HEAB COc1cc(OC)cc(C(=O)N2CCC3(CC2)NC(=O)[C@@H]2CN(CC(C)C)C[C@@H]23)c1 585106209 WVNOJANGGVZKJF-UXHICEINSA-N 415.534 2.012 0 40 HEAB CCCc1cc(C(=O)NS(=O)(=O)c2cc3c(cc2C)NC(=O)[C@H](C(C)C)O3)no1 585282227 ZPPVQDXKMPQGSC-KRWDZBQOSA-N 421.475 2.410 0 40 HEAB O=C(c1ccc(Cl)cc1)N1CC[C@](O)(CNCCc2cccc(F)c2)[C@@H](O)C1 585284339 JWXPARHMXCOGBL-FPOVZHCZSA-N 406.885 2.249 0 40 HEAB Cc1nc(Nc2cnccn2)cc([C@H]2CCCN2C(=O)/C=C/c2c(C)nn(C)c2C)n1 585291331 BCTLMBKTNFYNON-IHHMQQGQSA-N 418.505 3.046 0 40 HEAB O=C(Nc1nc2c(s1)COCC2)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 589934886 AWWGZUZEFYGPAG-HNNXBMFYSA-N 407.517 2.398 0 40 HEAB COc1cc(C)nc(NC(=O)NS(=O)(=O)c2c(C)cc(Cl)nc2Cl)n1 1066565 XUYAAHDLTRVDLT-UHFFFAOYSA-N 406.251 2.314 0 40 HEAB CCOC(=O)[C@H]1[C@H](c2ccc(OCC)c(OC)c2)NC(=S)N[C@@]1(O)C(F)(F)F 1317690 RANYCJPDYHBYIW-WWGRRREGSA-N 422.425 2.043 0 40 HEAB COC(=O)c1cc(NC(=O)COC(=O)c2cccnc2Cl)cc(C(=O)OC)c1 2633519 XFPYIUZGGAWDTD-UHFFFAOYSA-N 406.778 2.104 0 40 HEAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NCCc2ccc(F)cc2)C1=O 2653675 DBRJRIKYCBRRFY-OAQYLSRUSA-N 401.413 2.481 0 40 HEAB C[C@@H](C(=O)NC1CCCCC1)N(C(=O)c1snc(C(N)=O)c1N)C1CCCC1 4192213 VPVLYCBXMJSPKW-NSHDSACASA-N 407.540 2.046 0 40 HEAB C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC1CCCCCC1 5203991 ILHHCCZVGWUGAA-LSDHHAIUSA-N 415.490 2.112 0 40 HEAB CCN(CC)S(=O)(=O)c1nnc(NC(=O)COc2ccccc2Cl)s1 6817875 DDTWQOACRPVOTJ-UHFFFAOYSA-N 404.901 2.240 0 40 HEAB O=C(NCc1cn2ccccc2n1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 7138247 IXRTWOQBQPJXQU-UHFFFAOYSA-N 404.879 2.358 0 40 HEAB CCc1nc2ccccc2c(C)c1C(=O)OCC(=O)N(CC)[C@@H]1CCS(=O)(=O)C1 7440638 JSTRENHHVNSMCJ-OAHLLOKOSA-N 418.515 2.298 0 40 HEAB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(C3CCCCC3)C2)c(OC)c1 7940208 BBEQJYXSPBCNOH-CQSZACIVSA-N 404.463 2.367 0 40 HEAB CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(C)cc3)cc2)CC1 8048347 ZZMNLMKKUVQWBQ-UHFFFAOYSA-N 401.488 2.100 0 40 HEAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc2c(c1)nnn2CC 9516870 JEXHZLDZKXFRNK-UHFFFAOYSA-N 409.446 2.323 0 40 HEAB CN(C)CCCNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 10111398 JNHKRGNCWIBZDC-UHFFFAOYSA-N 415.865 2.193 0 40 HEAB O=S(=O)(NC1CCN(S(=O)(=O)c2ccccc2F)CC1)c1cccs1 10680104 CUMWDVGBSCDOQJ-UHFFFAOYSA-N 404.510 2.019 0 40 HEAB O=C(O)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1 12557255 OPXWYFZHEJHOSD-CQSZACIVSA-N 404.444 2.094 0 40 HEAB COC(=O)c1sc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c(C(=O)OC)c1C 13340251 XUNHQKBBNOPGDB-UHFFFAOYSA-N 413.429 2.129 0 40 HEAB CCOC(=O)c1noc(C)c1Cn1ncn2nc(-c3ccc(OC)cc3)cc2c1=O 13642287 UMGGIUOSNPLXJC-UHFFFAOYSA-N 409.402 2.088 0 40 HEAB C[C@H](OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccc2c(c1)OCO2 13683184 ZMBDZOIBBVWJJN-LBPRGKRZSA-N 409.398 2.155 0 40 HEAB C[C@@H]1CCCCN1S(=O)(=O)CCNC(=O)c1ccc(Oc2ncccn2)cc1 19496407 UOKTWHUZMNLEPR-OAHLLOKOSA-N 404.492 2.203 0 40 HEAB CNC(=O)c1sc2ncccc2c1[C@@H]1CCN(C(=O)CCn2nc(C)nc2C)C1 19702254 BEXXXEKWSZEYGO-CQSZACIVSA-N 412.519 2.270 0 40 HEAB CN1CCC(NS(=O)(=O)c2ccc3c(c2)[C@H](NC(=O)c2ccccc2)CC3)CC1 19749535 MCVXWUMDBJSRJA-OAQYLSRUSA-N 413.543 2.476 0 40 HEAB COc1ccc([C@@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)cc1OC 20024857 GYSQPUMGNORDBG-CYBMUJFWSA-N 422.503 2.454 0 40 HEAB Cc1nn(-c2ncccn2)c2c1[C@H](c1ccc(OCC(N)=O)cc1)SCC(O)=N2 20718607 OXNFLGBYADCIOB-KRWDZBQOSA-N 410.459 2.259 0 40 HEAB O=C(CN1CCN(C(=O)c2ccccc2F)CC1)Nc1cccc(C(=O)NC2CC2)c1 22892321 LYZQMGDVDBFQKA-UHFFFAOYSA-N 424.476 2.114 0 40 HEAB O=C(C[C@H](NCCCN1CCOCC1)C(=O)O)Nc1cc(Cl)ccc1Cl 24171892 KLHYOWPKPVDWBB-HNNXBMFYSA-N 404.294 2.087 0 40 HEAB Cc1ccc(-n2cnnc2SCC(=O)N2CCN(C(=O)C3CC3)CC2)cc1Cl 25590366 BZAKGFYJYCWEHW-UHFFFAOYSA-N 419.938 2.402 0 40 HEAB CCCn1c(=O)[nH]c(=O)c2cc(C(=O)NC[C@H](c3ccc(CC)cc3)N(C)C)cnc21 32734773 KYFZRHAYDKPZND-LJQANCHMSA-N 423.517 2.090 0 40 HEAB CC[C@@H](C)NC(=O)CN1CCN(C(=O)COc2ccc(Cl)c(Cl)c2)CC1 32809362 ILMOOMVYZOISSZ-CYBMUJFWSA-N 402.322 2.431 0 40 HEAB NC(=O)c1ccc(N2CCC(C(=O)OCC(=O)NC3CCCCCCC3)CC2)nc1 32907148 ANCIZVJMPRBVSV-UHFFFAOYSA-N 416.522 2.169 0 40 HEAB COc1ccc(N2C(=O)[C@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 33675431 BOESPHYEONFFIN-GKAYAJSDSA-N 421.428 2.266 0 40 HEAB COC(=O)C1=C(CN2C[C@@H](C)C[C@@H](C)C2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 34087021 HPQPUHWWPCAXES-MNVSYLFESA-N 417.506 2.463 0 40 HEAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2N=C1O 36596265 WNRQIPPPHSITPJ-QZTJIDSGSA-N 409.442 2.067 0 40 HEAB biogenic O=c1c2c(-c3ccc(Cl)cc3)n3ncnc3nc2ccn1CCN1CCOCC1 38828841 VACNGZXANJUQMV-UHFFFAOYSA-N 410.865 2.092 0 40 HEAB CC1CCN([C@H](CNS(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c2cccs2)CC1 40039897 KDAZBDVCQPRDMJ-IXDOHACOSA-N 401.598 2.465 0 40 HEAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)NC(C)(C)C)nc34)n2)cc1 49006647 FYIMLHJAPGVIBH-UHFFFAOYSA-N 406.446 2.436 0 40 HEAB CS(=O)(=O)N(Cc1ccccc1)Cc1ncc(C(=O)O)c(N2CCCCC2)n1 49469238 PCUGKHKKFSZRKF-UHFFFAOYSA-N 404.492 2.127 0 40 HEAB O=C(C[S@](=O)Cc1c(F)cccc1Cl)N1CCN(C(=O)c2ccco2)CC1 58159896 YZWZKJFJVASYLH-MHZLTWQESA-N 412.870 2.305 0 40 HEAB Cc1cc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCCCO4)C2=O)c(C)o1 58172141 GGLBQUCVKAYEIJ-OAQYLSRUSA-N 413.430 2.463 0 40 HEAB COc1ccc2c(c1)CN(CC(=O)NCc1cc(OC)c(OC)cc1OC)CC2 60042340 DAQSUXNEQKMMJD-UHFFFAOYSA-N 400.475 2.396 0 40 HEAB NC(=O)C1(NCC(=O)Nc2ccccc2I)CCCCC1 79023308 NMIILGMCPVFPOV-UHFFFAOYSA-N 401.248 2.008 0 40 HEAB Cn1c(CN2CCOCC2)cc(=O)c(O)c1CN1CCC(Cc2ccccc2)CC1 79488542 DQZSLIHSTOFNDE-UHFFFAOYSA-N 411.546 2.378 0 40 HEAB CCS(=O)(=O)NCc1ccc(C(=O)N(CC(=O)O)Cc2ccc(C)cc2)cc1 95424503 PWEMNCYSAXSVOW-UHFFFAOYSA-N 404.488 2.161 0 40 HEAB COCCn1cnc2ccc(NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)cc2c1=O 95475655 WMNWBSCLGWGCKP-QGZVFWFLSA-N 420.469 2.030 0 40 HEAB CC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3ccccc3F)c(=O)n12 195559205 ZMJKGTOCQYGUEE-WNIXGSPOSA-N 408.454 2.414 0 40 HEAB CCOc1ccccc1CCCNC(=O)CCN1C(=O)c2ccccc2S1(=O)=O 219666859 KYTGXRXJJBUKFT-UHFFFAOYSA-N 416.499 2.369 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCSCc1ccco1)Cc1ccccc1F 223296867 QGDRVHNMDSTQLM-UHFFFAOYSA-N 400.497 2.230 0 40 HEAB COC(=O)c1ccc(CS(=O)(=O)NCc2nc(-c3cccc(C)c3)no2)cc1 223657289 NCXIWRXZEZSMEU-UHFFFAOYSA-N 401.444 2.451 0 40 HEAB Cc1ccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1C 224389724 LYZZJXASLWIAOE-LJQANCHMSA-N 404.488 2.026 0 40 HEAB CCOC(=O)c1ccc(N2C(=O)C[C@@H](Sc3nnc(-c4ccncc4)[nH]3)C2=O)cc1 256055707 QEIXMTABWIGBFN-OAHLLOKOSA-N 423.454 2.468 0 40 HEAB CC1CCN(CC(=O)N2CCC[C@@](COc3ccc(F)cc3)(CC(N)=O)C2)CC1 257296430 RCVDDQAJZBXCBD-JOCHJYFZSA-N 405.514 2.421 0 40 HEAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl 408556683 JYXUTEVQQZLVNW-UHFFFAOYSA-N 418.943 2.436 0 40 HEAB Cc1c(Cl)cccc1N(CC(=O)N1CC(=O)Nc2ccccc21)S(C)(=O)=O 408602884 DCGYCGLDSLLTQE-UHFFFAOYSA-N 407.879 2.400 0 40 HEAB CCOCC(=O)N1CCO[C@@]2(CCCCc3ccccc3OCCN(CC)C2=O)C1 643556528 LKFNGJYWZGYBQY-QHCPKHFHSA-N 418.534 2.274 0 40 HEAB CN1C[C@@H](Nc2cnn(C)c(=O)c2Br)C[C@@H](c2ccc(C(=O)O)cc2)C1 1772715275 NJZNPEPUODEKSW-KGLIPLIRSA-N 421.295 2.141 0 40 HEAB CCOC(=O)[C@@H](CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1 850095 WWUKBXXJFLBSTH-CQSZACIVSA-N 416.503 2.214 0 40 HEAB O=C(C[C@H]1SC(=O)NC1=O)Nc1nnc(SCC(=O)c2ccccc2)s1 2366639 RFMLWZZKVCEADG-SNVBAGLBSA-N 408.486 2.193 0 40 HEAB CCCC[C@]1(C)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O 2659861 CYWZDKGBPVVXOY-IBGZPJMESA-N 406.508 2.165 0 40 HEAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2)n1 4001673 HWZJXGFMKJQZPS-CVEARBPZSA-N 418.475 2.415 0 40 HEAB Cc1ccc2cc(CN(CCCO)C(=S)NCCCN(C)C)c(=O)[nH]c2c1C 4132323 LGRZIXJLJYYODW-UHFFFAOYSA-N 404.580 2.156 0 40 HEAB CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)Nc1ccc2ccccc2c1 4899482 UFLMFGGTOSXVIA-PMACEKPBSA-N 410.518 2.259 0 40 HEAB in-vitro O=C(CSc1nc2c(n1-c1ccccc1)CCCC2)N[C@@H]1CCS(=O)(=O)C1 5183767 OAIRCCXSNPCMBZ-CQSZACIVSA-N 405.545 2.147 0 40 HEAB Cc1ccc(NC(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c2cccs2)cc1F 7175003 XNSSTMSQBDUXEV-GFCCVEGCSA-N 414.480 2.434 0 40 HEAB COC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1C 7361959 ZUEMIKHJKJGWOD-OAHLLOKOSA-N 422.503 2.334 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CN(C)Cc1nn2c(=O)cc(C)nc2s1 7683133 LGUIMHNESYWUAA-UHFFFAOYSA-N 407.883 2.192 0 40 HEAB CCN(C(=O)COC(=O)c1cc(Cl)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 7887037 NIMNBELIIFSLRP-LBPRGKRZSA-N 410.879 2.081 0 40 HEAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc1 7940093 CMNBZLGRNNJOFQ-INIZCTEOSA-N 410.426 2.398 0 40 HEAB CC1(C)Cc2cccc(OCC(=O)OCC(=O)Nc3sccc3C(N)=O)c2O1 8193656 MXVBHRHAGGFIRH-UHFFFAOYSA-N 404.444 2.121 0 40 HEAB CCCCNC(=O)CN(CC(=O)NCCCC)S(=O)(=O)c1ccc(C)c(C)c1 8984070 ZUZDIRRCBLBMPM-UHFFFAOYSA-N 411.568 2.127 0 40 HEAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O 9126107 YYWPVDFIHGJITO-FQEVSTJZSA-N 417.368 2.142 0 40 HEAB NS(=O)(=O)Cc1ccc(CNC(=O)c2c[nH]c(=S)n2-c2ccccc2)cc1 10165371 AHRNQAPFSVXHSV-UHFFFAOYSA-N 402.501 2.253 0 40 HEAB CCN(C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)[C@@H]1CCS(=O)(=O)C1 12935049 SJGPPSFAMVWBDG-QGZVFWFLSA-N 412.939 2.228 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Oc3ccc4c(c3)OCO4)c2)C[C@@H](C)O1 13130034 AURHVOHJKIWTFL-OKILXGFUSA-N 419.455 2.432 0 40 HEAB Cn1c(NCCCCCCN)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C 13757205 UBHOUDFFJAQFNK-UHFFFAOYSA-N 418.929 2.066 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)CC1 14807504 YJKIBWDMKZOKNS-UHFFFAOYSA-N 422.475 2.155 0 40 HEAB C[C@H]1CCCCN1CC(=O)N1C[C@@H](c2ccc(F)c(F)c2)[C@@]2(COCCC(=O)N2)C1 19496350 VQTNMUYOTUFSPR-YHEJKZAPSA-N 421.488 2.040 0 40 HEAB CC1CCN(c2ncc(C(=O)N(C[C@@H]3CCCO3)C3CCN(C)CC3)cn2)CC1 19497077 OTVHYSILPMCVQQ-FQEVSTJZSA-N 401.555 2.428 0 40 HEAB COc1ccc(-n2ncc(C(=O)[C@H]3CCCN3C(=O)c3snnc3C)c2N)cc1 19563479 IMPMREYXNWXTAM-OAHLLOKOSA-N 412.475 2.111 0 40 HEAB CS(=O)(=O)N1CCCc2ccc(NC(=O)c3ccc(N4CCOCC4)cc3)cc21 19660150 HDLJVYXTSAHLCS-UHFFFAOYSA-N 415.515 2.488 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc3ncn(C)c3c2)C1 19718394 HYJIJFPXMFWAIS-CQSZACIVSA-N 417.491 2.218 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)CC2=O)c1 20725015 OUDHUGNGFQDSDS-HNNXBMFYSA-N 403.479 2.127 0 40 HEAB Cc1ccc([C@H](C)NC(=O)CN2CCN(CC(=O)N3CCCCC3)CC2)cc1C 22930383 TVTDKTZUOLHLDM-FQEVSTJZSA-N 400.567 2.111 0 40 HEAB Cc1cc(NC(=O)C(=O)NC[C@H](c2cccc3ccccc23)N2CCOCC2)no1 23107590 MKBVPNDHJQRQOG-LJQANCHMSA-N 408.458 2.264 0 40 HEAB Cc1ccc2c(Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)cc(=O)oc2c1 24307263 OESLRUVXMNRXPK-UHFFFAOYSA-N 400.456 2.096 0 40 HEAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(CC(=O)N2CCC[C@@H](C)C2)CC1 24972497 SKKKYMAONHVPOV-OXQOHEQNSA-N 407.942 2.430 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1C 35267995 OULWPKWWVQMXBA-UHFFFAOYSA-N 417.531 2.164 0 40 HEAB CCCCOc1ccc(C(=O)Nc2cc(C(=O)N3CCOCC3)cn(C)c2=O)cc1 38486410 RJYSPKHIEBOJAF-UHFFFAOYSA-N 413.474 2.289 0 40 HEAB Cc1cc(C)n(CCCNC(=O)CN2C(=O)c3ccccc3N3C(=O)CC[C@@]23C)n1 40073603 YOBFALIIVBRKSI-QFIPXVFZSA-N 409.490 2.005 0 40 HEAB O=C(Cn1cnc2nc(N3CCSCC3)sc2c1=O)Nc1ccc(F)cc1F 45970627 WAWAPZSYPUAXNF-UHFFFAOYSA-N 423.470 2.323 0 40 HEAB C[C@@H](C(=O)NCCCn1ccnc1)N1CC[C@@]2(CCC1=O)CC(=O)c1ccccc1O2 72327620 UDOIYBFPDJIONK-SBUREZEXSA-N 424.501 2.195 0 40 HEAB COc1ccc(NC(=O)CN2C(=O)COc3cc(Br)ccc32)cc1CO 89457436 ISTJMCZWXSUVSV-UHFFFAOYSA-N 421.247 2.314 0 40 HEAB Cn1cc(C(=O)C[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)cn1 89919736 JINUINYTLYYHJG-AWEZNQCLSA-N 416.503 2.076 0 40 HEAB COc1ccc(CCc2n[nH]c(NC(=O)c3nn(C)c(=O)c4ccccc34)n2)cc1 95475878 LGIKVJVPCANGDH-UHFFFAOYSA-N 404.430 2.098 0 40 HEAB O=C(NCc1cccnc1)C1=NO[C@@]2(CCCN(C(=O)CCc3ccccc3)C2)C1 96225094 PCFHCVDEXSTHNX-QHCPKHFHSA-N 406.486 2.468 0 40 HEAB Cc1ccc(CS(=O)(=O)N2CC[C@@]3(CN(c4ccccc4)C(=O)CN3C)C2)cc1 96237831 NCDGPYFKZGANBQ-QFIPXVFZSA-N 413.543 2.248 0 40 HEAB Cc1ccc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1C 100637017 UFIZUAUVIUFMIW-HNMZIQCBSA-N 407.466 2.471 0 40 HEAB Cc1ccc(Cl)c2s/c(=N/C(=O)C3CCN(S(C)(=O)=O)CC3)n(C)c12 101344944 CDAHHCLAELMJTE-FBMGVBCBSA-N 401.941 2.301 0 40 HEAB Cc1ccc2[nH]c(C(=O)O)c(NC(=O)CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c2c1 217411577 VZUUOOZVEKTEAF-LSDHHAIUSA-N 420.469 2.394 0 40 HEAB COc1cccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 224276700 JVWAGWKXOGJGAQ-UHFFFAOYSA-N 404.488 2.289 0 40 HEAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCOc1ccccc1 225103954 JOCMOIQGQARADN-IBGZPJMESA-N 406.504 2.435 0 40 HEAB CN1CCN(Cc2nc(C3(O)CCN(C(=O)c4cccc(F)c4)CC3)cs2)CC1 225472909 IMKOLQMSOARBTI-UHFFFAOYSA-N 418.538 2.153 0 40 HEAB biogenic,in-vitro CN(Cc1nc(-c2ccccc2)no1)S(=O)(=O)c1ccc2c(c1)sc(=O)n2C 225684324 YPYRFRUBGYWWBK-UHFFFAOYSA-N 416.484 2.471 0 40 HEAB CCS(=O)(=O)Nc1cccc(C(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)c1 225969073 PREWJTZVOXKSAA-KRWDZBQOSA-N 404.444 2.029 0 40 HEAB Cn1ccc2cc([C@@H](O)CNC(=O)CCc3ccc(S(C)(=O)=O)cc3)ccc21 252494432 NVLRJTBQZGGBFZ-FQEVSTJZSA-N 400.500 2.364 0 40 HEAB CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N[C@@H]2CC[C@@H]3OCCO[C@H]3C2)cc1 253406906 VFYYDYDERGLSIH-NEWSRXKRSA-N 424.563 2.105 0 40 HEAB CCOc1ccc(N([C@H](C)C(=O)NCCOc2ccccc2)S(C)(=O)=O)cc1 260790592 HWBDCOUBOSMPKV-MRXNPFEDSA-N 406.504 2.435 0 40 HEAB O=C(NCCCn1ccnc1)c1nc([C@H]2CCCN2c2ncccn2)n2ccccc12 306132172 LAUQYXZHXHNENK-GOSISDBHSA-N 416.489 2.482 0 40 HEAB Cc1nn(Cc2ccccc2)c(C)c1[C@H]1COCCN1C(=O)c1cccc(=O)n1C 501161908 FTDYUKKOVCAQCV-HXUWFJFHSA-N 406.486 2.461 0 40 HEAB C[C@@H](CNC(=O)[C@@H]1CCCC[C@H]1C(=O)NC[C@H](C)Cn1ccnc1)Cn1ccnc1 534882225 OZXXWJOGGHHXGU-VNTMZGSJSA-N 414.554 2.091 0 40 HEAB O=C(NC[C@@H]1CCN(S(=O)(=O)c2cccs2)C1)c1cc(-n2cccc2)ccn1 553682677 KLSHGURODMLENM-HNNXBMFYSA-N 416.528 2.374 0 40 HEAB Cc1ccc(OCC2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)nn1 1775969625 CYRILSGGXSWYFD-UHFFFAOYSA-N 405.505 2.269 0 40 HEAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1 630696 AQJLJHKSXYFZMD-HGSJOUDDSA-N 401.469 2.255 0 40 HEAB COC(=O)[C@@](NC(=O)COc1ccccc1)(Nc1nc(C)cs1)C(F)(F)F 2050286 AWAFOYFVBURKGN-OAHLLOKOSA-N 403.382 2.490 0 40 HEAB O=c1cccc2n1C[C@@H]1C[C@@H]2CN(C[C@@H](O)COc2ccc(Br)cc2)C1 2151762 WFXJDXAYENAAMX-BFYDXBDKSA-N 419.319 2.470 0 40 HEAB biogenic Cc1ccc(N2CN=c3s/c(=C4\C(=O)Nc5ccc(Cl)cc54)c(=O)n3C2)cc1 2249988 UTRNOOQKDNMVNG-MSUUIHNZSA-N 410.886 2.078 0 40 HEAB Cn1c(NCCc2ccccc2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C 2344695 KGUDHNQIRUQFRK-UHFFFAOYSA-N 407.449 2.276 0 40 HEAB biogenic O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)Nc1ccc2c(c1)OCO2 4166021 SEUAIGFRWVLCEC-UHFFFAOYSA-N 407.361 2.089 0 40 HEAB S=C(NC1CCCCC1)N[C@H]1CO[C@@H]2[C@@H](n3cc(-c4ccccc4)nn3)CO[C@H]12 4260973 FDNVNKVDCOBIMA-VNTMZGSJSA-N 413.547 2.449 0 40 HEAB biogenic,in-vitro COC(=O)c1c(NC(=O)[C@H]2COc3ccccc3O2)sc2c1CCN(C(C)=O)C2 4275162 MNZKLHSREDJTKZ-OAHLLOKOSA-N 416.455 2.218 0 40 HEAB CC[C@@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1 4930031 XRXFXEZFHQBEQR-QGZVFWFLSA-N 413.497 2.386 0 40 HEAB O=C(Cn1cnc2ccccc2c1=O)OCC(=O)N1CCC(Cc2ccccc2)CC1 4935139 BQLUAUNJPQZGOT-UHFFFAOYSA-N 419.481 2.421 0 40 HEAB O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)Nc1cccc(F)c1 5032459 LWWACANXSZFKCQ-UHFFFAOYSA-N 412.812 2.468 0 40 HEAB Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnnn2-c2cccc(F)c2)cc1 5220016 AWWASZRHKZIDCG-UHFFFAOYSA-N 414.466 2.299 0 40 HEAB COc1cccc(CNC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(c5cccc(OC)c5)C(=O)[C@H]24)O3)c1 6719521 QUTJAEOZARQYDZ-IUBSTNSRSA-N 420.465 2.307 0 40 HEAB COC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2sc3c(c21)COC(C)(C)C3 6759582 YFWSQMYUAHTORO-UHFFFAOYSA-N 414.483 2.297 0 40 HEAB COC(=O)c1c(NC(=O)COC(=O)CNC(=O)C2CCCCC2)sc(C)c1C 7238941 YAFJMBMGSSKCLW-UHFFFAOYSA-N 410.492 2.330 0 40 HEAB aggregator O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)N1CCN(c2ccccn2)CC1 7362311 SFRMOKHVQRZSTE-IBGZPJMESA-N 408.502 2.339 0 40 HEAB COC(=O)c1ccc(NC(=O)Cn2nc(C(=O)Nc3ccc(C)cc3)ccc2=O)cc1 8602080 HCDFGUSHQDAYBX-UHFFFAOYSA-N 420.425 2.229 0 40 HEAB Cc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)cc2)nc(C)n1 8690045 IPRZXPRUTJAQOJ-FTUNRGFVSA-N 424.482 2.206 0 40 HEAB Cc1cc(C)c(NC(=O)Cn2nc3n(c(=O)c2=O)CCN3c2ccccc2)c(C)c1 8848652 HWIHZLWGENQPSZ-UHFFFAOYSA-N 405.458 2.121 0 40 HEAB COc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccc(OC)c(OC)c3)n2)cc1 9660840 VSUACSHRGFLFEB-UHFFFAOYSA-N 409.442 2.366 0 40 HEAB Cc1ccn2c(=O)cc(CN3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)nc2c1 9752552 XLWPFVCJHJGBJK-QHCPKHFHSA-N 402.454 2.459 0 40 HEAB Cc1cccc(Cn2c3c(=O)n(C)c(=O)n(C)c3n3c(-c4ccc(F)cc4)nnc23)c1 10968721 YKNVOHBKHAKDTA-UHFFFAOYSA-N 418.432 2.244 0 40 HEAB Cc1cc(NC(=O)Cn2nc(C)c(S(=O)(=O)N3CCc4ccccc43)c2C)no1 11103570 ISKOOHQJGSYLBI-UHFFFAOYSA-N 415.475 2.186 0 40 HEAB O=C(CCc1cc(Cl)no1)N1CCC([C@H]2Nc3ccccc3S(=O)(=O)N2)CC1 12089397 CHOCADMMJNXJRE-SFHVURJKSA-N 424.910 2.229 0 40 HEAB CCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C 12231429 KKKSOCXMTIVQRN-UHFFFAOYSA-N 412.881 2.421 0 40 HEAB NC1=Nc2nc3ccccc3n2[C@@H](c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)N1 12774064 OOTLIZAKLIUVJU-KRWDZBQOSA-N 408.443 2.040 0 40 HEAB COc1cc([C@@H]2[C@@H](C(=O)OC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)C)ccc1O 13582407 FWDVEWRYQLATFP-MDPIYQRISA-N 422.474 2.344 0 40 HEAB Cc1csc(NC(=O)C2CCN(C(=O)Cc3n[nH]c(=O)c4ccccc34)CC2)n1 13687772 VZXCTYPTHFMRQD-UHFFFAOYSA-N 411.487 2.108 0 40 HEAB CCN(CC)Cc1ccc(CNC(=O)c2cc(S(N)(=O)=O)ccc2OC)cc1 14199622 HIXLBYNPYKJBEC-UHFFFAOYSA-N 405.520 2.114 0 40 HEAB COc1ccccc1OCCNC(=O)CNC(=O)c1ccc(Br)cc1 14240653 ABLKAHMVYZDTRM-UHFFFAOYSA-N 407.264 2.383 0 40 HEAB CCOc1cc2c(cc1NC(=O)CCn1[nH]c(=O)c3ccccc3c1=O)O[C@H](C)C2 16303067 UEAWZTHNEFNPIH-CYBMUJFWSA-N 409.442 2.441 0 40 HEAB O=S(=O)(c1ccc(F)c(F)c1)N1CCO[C@H](c2nc(-c3ccncc3)no2)C1 19293144 MIKUNRJAGISJHM-HNNXBMFYSA-N 408.386 2.172 0 40 HEAB Cc1c([C@@H](C)NC(=O)Cn2cccc(C(=O)Nc3ccc(F)cc3)c2=O)cnn1C 19750778 QKYSBGSXXODGJF-CYBMUJFWSA-N 411.437 2.159 0 40 HEAB O=C(NCCN1CCOCC1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2 19894386 ZGACTIZPZZGAQG-IUODEOHRSA-N 413.400 2.198 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2-n2ccnc2C)cc1 20108942 CUQBUZVUOGYIBX-UHFFFAOYSA-N 412.515 2.426 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C=O)CC3)c(Cl)c2)cc1 20491474 XCURMSMUEFKKDE-UHFFFAOYSA-N 421.906 2.363 0 40 HEAB NC(=O)CCN(Cc1ccccc1)C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O 22060272 SSTULAUTBNXIFP-UHFFFAOYSA-N 415.799 2.425 0 40 HEAB Cc1ccc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1S(=O)(=O)N(C)C 23074385 MFZDXQUZVIRWDC-UHFFFAOYSA-N 415.471 2.151 0 40 HEAB O=C(Cc1csc(N2CCCC2=O)n1)NCc1nnc2ccc(C(F)(F)F)cn12 26877986 QOLOPUGRDDBSFV-UHFFFAOYSA-N 424.408 2.190 0 40 HEAB COc1ccc(N2C[C@H](C(=O)NCCC(=O)N3CCc4ccccc4C3)CC2=O)cc1 32073838 AYUBRVYBZHEWMS-LJQANCHMSA-N 421.497 2.139 0 40 HEAB CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 32096838 OOHXPHPIZJALIP-GOSISDBHSA-N 401.488 2.267 0 40 HEAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(O[C@@H](C)C(=O)O)cc3)C2=O)o1 33584430 TZGWIROLNJBJGF-GPILYODUSA-N 414.370 2.011 0 40 HEAB COc1ccccc1N1CCN(Cc2ccc(C(=O)N3CCN(C)CC3)cc2)CC1 34682387 PCJQSAQVUPUQNW-UHFFFAOYSA-N 408.546 2.405 0 40 HEAB CC(C)NC(=O)CN(C)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 34870169 PRSPYNOOPXNFGL-QHCPKHFHSA-N 408.502 2.090 0 40 HEAB CC[C@H](C)[C@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc2c(c1)OCO2)C(=O)OC 43747004 OILDWJOAASVCNK-OYYNGEPBSA-N 414.462 2.383 0 40 HEAB biogenic O=C(NCc1cccnc1N1CCOCC1)NC1CCN(Cc2ccccc2)CC1 45032510 GERQSLBEHCLVSB-UHFFFAOYSA-N 409.534 2.382 0 40 HEAB C[C@H]1CN(S(=O)(=O)CCNC(=O)Nc2ccc(-c3nccs3)cc2)C[C@@H](C)O1 48274264 DTZYEUKTBNRYMR-OKILXGFUSA-N 424.548 2.371 0 40 HEAB Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCN3C(N)=O)c1C 48312227 WAGYFUNNLBNIMF-UHFFFAOYSA-N 416.503 2.004 0 40 HEAB Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)NCCNc1ncccn1 48312275 YDDACRLEILTEEK-UHFFFAOYSA-N 419.411 2.464 0 40 HEAB O=C(COC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccn(Cc2ccccc2)n1 50975216 VNTXLPDIJWRDIE-UHFFFAOYSA-N 419.441 2.257 0 40 HEAB CC(=O)Nc1ccc2c(COC(=O)[C@@H]3CS[C@]4(C)CCC(=O)N34)cc(=O)oc2c1 57704275 PYHTWUJMHXCMPK-MGPUTAFESA-N 416.455 2.249 0 40 HEAB CCOC(=O)C[C@H](c1cc(Cl)cc2c1OCOC2)c1oc(CO)cc(=O)c1O 71289154 XCELMVKDEZIOHE-CQSZACIVSA-N 410.806 2.443 0 40 HEAB Cc1cc(-c2cc(=O)n(CC(=O)NCCn3nccc3C)nc2-c2cccs2)on1 72337293 AJMQHHMBZANPGA-UHFFFAOYSA-N 424.486 2.257 0 40 HEAB O=C(Cc1c[nH]c2ccccc12)N1CCC[C@@H](c2cc(C(=O)N3CCOCC3)[nH]n2)C1 72380735 VSSCHIMTYPDRRL-MRXNPFEDSA-N 421.501 2.312 0 40 HEAB CCCn1nnnc1CN1CC(C)CN(Cc2nnnn2CCC)c2ccccc21 78970313 VYBBROZPRGNALS-UHFFFAOYSA-N 410.530 2.143 0 40 HEAB C[C@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)N1CCc2ccccc2C1 102127891 VYECGKXBARTCFW-SNRMKQJTSA-N 412.486 2.068 0 40 HEAB O=C(c1cccc(-n2cccn2)c1)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1 225602697 ATHNXTXDEHCMSJ-UHFFFAOYSA-N 404.474 2.003 0 40 HEAB C[C@H](C(=O)NCCCN1CCCCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225860787 PJVUVVOWPDZZEV-CQSZACIVSA-N 403.495 2.112 0 40 HEAB CNC(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2ccccc2Cn2ccnc2)C1 257201375 AHLNEKFXTQONDK-HSZRJFAPSA-N 403.486 2.246 0 40 HEAB Cc1cc(N2CC[C@](O)(CN(C)C(=O)c3ccc(CN4CCCC4)cc3)C2)ncn1 257229547 FYMITIGTWRCCMA-QHCPKHFHSA-N 409.534 2.094 0 40 HEAB O=C(NCCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C1(c2ccccc2)CCOCC1 524730151 XLXNNBKDEOSLNF-UXHICEINSA-N 421.541 2.132 0 40 HEAB biogenic Cn1c(CCCNC(=O)c2c(-n3cnnn3)sc3c2CCC3)nc2ccccc21 524733981 KCMIMERCWHHGJM-UHFFFAOYSA-N 407.503 2.462 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)c(C)c1 575425211 RDNHQOCHJZHDFC-QGZVFWFLSA-N 422.528 2.021 0 40 HEAB CC(C)NC(=O)CN1CCOc2ccccc2Oc2ncccc2C(=O)N(C)CC1 643576205 XZGRRQQIBLUMFN-UHFFFAOYSA-N 412.490 2.165 0 40 HEAB NC(=O)c1cccc2c1CCN(C(=O)CCC(=O)N1CCC(c3ccccc3)=N1)C2 1587020226 WABNZJLKPCDTKS-UHFFFAOYSA-N 404.470 2.087 0 40 HEAB COc1ccc(OC)c(NC(=O)CSc2nnnn2-c2ccccc2OC)c1 892125 SLQYJUDFHYICPK-UHFFFAOYSA-N 401.448 2.419 0 40 HEAB Cc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NC[C@@H]3CCCO3)cc2c1 4133415 HMEFVVQJAMTBEX-SFHVURJKSA-N 402.564 2.254 0 40 HEAB O=C(CSc1nnc2[nH]c(=O)c(Cc3ccccc3)nn12)Nc1cccc(F)c1 4251413 XJEPIBLANKJHKI-UHFFFAOYSA-N 410.434 2.273 0 40 HEAB CC(C)CN(C(=O)CSc1nnc(-c2ccccc2)n1C)[C@H]1CCS(=O)(=O)C1 6140299 AMMKDVZJOQERRA-INIZCTEOSA-N 422.576 2.246 0 40 HEAB Cc1cccc(-n2c(SCC(=O)NCC(F)(F)F)nnc2N2CCOCC2)c1 6590455 LLGQURORVLKVGU-UHFFFAOYSA-N 415.441 2.183 0 40 HEAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)Nc1ccc2c(c1)CCC2 7046066 DKGSUNBYQMITLW-GFCCVEGCSA-N 407.517 2.266 0 40 HEAB COC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3ccc(Br)o3)nc2c1 7133783 QWDCYXXKLYYQLS-UHFFFAOYSA-N 407.176 2.422 0 40 HEAB C[C@@]12CCC(=O)N1[C@H](C(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)CS2 7768627 ZEEUOZDNIHTQQB-QFBILLFUSA-N 423.560 2.254 0 40 HEAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)Nc4ncccn4)CC3)CC2=O)cc1 8246757 CTOQUHSPJVUBBJ-QGZVFWFLSA-N 407.474 2.015 0 40 HEAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O 8312201 YWZXQQPQFUQZKR-JLCFBVMHSA-N 406.442 2.218 0 40 HEAB COCCN(Cc1ccccc1)C(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O 8502655 VRTLYARESJVLEM-QHCPKHFHSA-N 409.486 2.437 0 40 HEAB CN(C)c1ccc(Cc2nn3c(=O)/c(=C/c4cccc(Cl)c4)sc3nc2=O)cc1 9060904 MAWSLHBBWRIWAS-PDGQHHTCSA-N 424.913 2.369 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NC[C@H]2CCCO2)cc1 9094855 VKWQBJNXVBLNDW-UYAOXDASSA-N 402.516 2.180 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1 9954316 KBVGDIIMYLTMND-HXUWFJFHSA-N 416.499 2.058 0 40 HEAB O=C(CCCC[C@@H]1[C@@H]2NC(=O)N[C@@H]2CS1(=O)=O)Nc1ccc(Cl)c(Cl)c1 12799068 SLSKEPSDPGXTKG-UMVBOHGHSA-N 420.318 2.339 0 40 HEAB CCOC(=O)C1=C(C)N([C@@H]2CCS(=O)(=O)C2)C(=O)N[C@H]1c1c(F)cccc1F 12818238 DZVTZSZEKZKHBG-BDJLRTHQSA-N 414.430 2.055 0 40 HEAB O=C(NCc1ccc(N2CCOCC2)nc1)c1c[nH]nc1-c1ccc2c(c1)OCCO2 14801251 DKFMDJHSRNCRHQ-UHFFFAOYSA-N 421.457 2.010 0 40 HEAB CCCCc1nn2c(=O)cc(COC(=O)CNC(=O)c3ccc(C)cc3)nc2s1 15733912 QCAPGGPEWLTPDS-UHFFFAOYSA-N 414.487 2.275 0 40 HEAB Cc1csc2c(C3CCN(C(=O)CCCN4C(=O)CNC4=O)CC3)nc(C)n12 19240543 HVQSGVOOUISYHY-UHFFFAOYSA-N 403.508 2.051 0 40 HEAB COCC(=O)N1CCC[C@@](Cc2ccccc2-c2cncnc2)(C(=O)NC(C)C)C1 19448819 VZZUBJSKTSVSEA-QHCPKHFHSA-N 410.518 2.466 0 40 HEAB COc1cc(CCC(=O)N2CCC[C@H]2C(=O)c2cnn(-c3ccccc3)c2N)on1 19550440 QXFZLGWEFWCPCL-KRWDZBQOSA-N 409.446 2.258 0 40 HEAB Cc1nn(CC(=O)N2CCC[C@H]2c2nc(O)c3c(n2)CN(C(C)C)CC3)c(C)c1C 19556468 JANBSNMOHNSPTO-IBGZPJMESA-N 412.538 2.434 0 40 HEAB COCc1nc2ccccc2n1CC(=O)Nc1cccc(C(=O)N2CCOCC2)c1 19656398 OWBAKSZVJYSMSB-UHFFFAOYSA-N 408.458 2.294 0 40 HEAB CN(C)c1ncc(-c2cnn(C)c2)c([C@@H]2CCN(C(=O)CC3(O)CCCCC3)C2)n1 19693198 IJFMKBXFTKEBLT-MRXNPFEDSA-N 412.538 2.344 0 40 HEAB NC(=O)c1sc2ncccc2c1[C@@H]1CCN(C(=O)Cn2nnc3ccccc32)C1 19702200 UUKFVUGDEDAWEE-GFCCVEGCSA-N 406.471 2.156 0 40 HEAB CN1C(=O)N=C(O)[C@]2(Cc3ccccc3N3CCN(Cc4ccccc4)C[C@@H]32)C1=O 20567548 WZHYCNUWACWWDP-AUSIDOKSSA-N 404.470 2.468 0 40 HEAB C[C@@H](OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C(=O)NC(=O)NC1CC1 21977453 JMJLRCMBJAQITQ-CQSZACIVSA-N 419.441 2.468 0 40 HEAB COc1ccc(CNC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)c(OC)c1OC 22327720 TWEQSVFKFJKFPG-UHFFFAOYSA-N 422.503 2.103 0 40 HEAB CC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2ccc(N3CCCC3)cc2)CC1 22770692 ASIRFRZLRPEZPB-UHFFFAOYSA-N 415.582 2.148 0 40 HEAB O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCC[C@@H](C(F)(F)F)C1 23173090 AISMGDRFXCVRSY-CQSZACIVSA-N 405.442 2.283 0 40 HEAB Cc1nc(COc2ccccc2C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)no1 23696852 IPDJRPGSWOTRMQ-UHFFFAOYSA-N 405.414 2.466 0 40 HEAB CC(C)NC(=O)c1ccccc1NC(=O)COC(=O)c1ccc([S@@](C)=O)cc1 32809880 LVZKTCIEDOSXBB-NDEPHWFRSA-N 402.472 2.358 0 40 HEAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](C(=O)NCc2ccccc2)CC(=O)N3)cc1 40399871 JOEDPELPFQSIAM-INIZCTEOSA-N 419.441 2.264 0 40 HEAB CCc1ccccc1NC(=O)Cn1nc(S(=O)(=O)c2cccc(F)c2)ccc1=O 49421695 SDWDUJLFTOMCBJ-UHFFFAOYSA-N 415.446 2.416 0 40 HEAB CN1C(=O)c2ccc(C(=O)Nc3cccc(C(=O)Nc4cnccn4)c3)cc2C1=O 58157713 WWQSXQMTYOHBJU-UHFFFAOYSA-N 401.382 2.207 0 40 HEAB O=C(c1ccc(Oc2ccccc2)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 60968919 VSCFIJSWTDEHOE-GOSISDBHSA-N 400.500 2.424 0 40 HEAB CCOC(=O)N1CCc2nn(CC(=O)Nc3cc(F)ccc3Cl)c(=O)cc2C1 67318969 VFMKZIWWIKVXIX-UHFFFAOYSA-N 408.817 2.189 0 40 HEAB O=S(=O)(N[C@H]1[C@H](O)[C@H](O)C[C@@H]1c1ccccc1)c1ccc(OC(F)(F)F)cc1 72321849 RRMZYJCTZFELOB-QBPKDAKJSA-N 417.405 2.141 0 40 HEAB biogenic,in-vitro CC1CCC(NC(=O)CN(CCN2CCCS2(=O)=O)c2cccc(F)c2)CC1 78995773 BXWULIXCNBXBOJ-UHFFFAOYSA-N 411.543 2.363 0 40 HEAB C[C@H]1CN(C(C)(C)CNC(=O)[C@@H](c2ccccc2F)N2CCOCC2)C[C@@H](C)O1 89930280 SQZFARPLNGKJDY-FUHIMQAGSA-N 407.530 2.203 0 40 HEAB CCOC(=O)c1cnn2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc12 90607200 GWWJALKJEQGFNF-UHFFFAOYSA-N 416.459 2.014 0 40 HEAB CN(C)C(=O)N1CC[C@H](c2nnc3ccc(C(=O)NCc4cccc(F)c4)cn23)C1 96156257 UJEXZHVPQMAZKN-HNNXBMFYSA-N 410.453 2.269 0 40 HEAB CCc1cc(O)n2nc([C@@H]3CCCN(C(=O)[C@@H](C)Cn4nc(C)nc4C)C3)cc2n1 100138346 ZSIOSSYFMILDJI-XJKSGUPXSA-N 411.510 2.248 0 40 HEAB Cc1nc2cc([C@@H]3CCCN3C(=O)c3cnc4ccccn4c3=O)nn2c(O)c1C 100138845 MVDVLZBUHKAGDJ-INIZCTEOSA-N 404.430 2.037 0 40 HEAB COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1C(=O)NC(=O)N(c2ccccc2C)C1=O 100792119 NOCKKTWDROTOSL-CVEARBPZSA-N 410.382 2.123 0 40 HEAB biogenic Cc1nc(SCC(N)=O)nc(C)c1CCC(=O)/N=c1/sc2ccccc2n1C 105024548 ZRWDGQINCRWOGP-FCDQGJHFSA-N 415.544 2.284 0 40 HEAB COc1ccc([C@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1 113958314 XGWRAIKPFMCECS-INIZCTEOSA-N 418.515 2.348 0 40 HEAB O=C(O)[C@@]1(CO)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 218218447 HPMRDBQAMUUMCI-VYDXJSESSA-N 411.273 2.452 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCOCc1ccccc1 225145426 GHJOZSLOMFRYBX-UHFFFAOYSA-N 420.531 2.211 0 40 HEAB CC(C)C(=O)Nc1nnc(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)s1 225213398 LTIUHTCZEHKWOP-UHFFFAOYSA-N 424.548 2.159 0 40 HEAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 225874271 XNMBMNTTXCYPRH-UHFFFAOYSA-N 404.444 2.466 0 40 HEAB O=C(O)COc1cccc(CN2CC[C@@]3(COCc4cnc(NC5CC5)nc43)C2)c1 306129448 IDPHDPNUMYPJBY-QFIPXVFZSA-N 410.474 2.188 0 40 HEAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)N(CC)CC)cc2)CC1 408586659 BIJZJQPGECTZSA-UHFFFAOYSA-N 412.512 2.023 0 40 HEAB CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3)CC2=O)cc1 408654552 KEIBHFVHSAWDDM-INIZCTEOSA-N 410.426 2.398 0 40 HEAB CS(=O)(=O)N1CCC(CNC(=O)c2cnn(-c3ccccc3)c2C2CC2)CC1 513398918 CADJWEKHWZCTHN-UHFFFAOYSA-N 402.520 2.151 0 40 HEAB Cn1nccc1/C=C/C(=O)N1CCC[C@@H](Cc2cnc(Nc3ccccn3)cn2)C1 585292418 LYTVZZFCCJICPJ-OZSKJFCKSA-N 403.490 2.843 0 40 HEAB NS(=O)(=O)c1ccc(O)c(NC(=O)[C@@H]2[C@@H]3Cc4ccc(Br)cc4[C@H]32)c1 1137775208 SVCWTCNKKFPTPW-DAXOMENPSA-N 423.288 2.327 0 40 HEAB CN1CCN2[C@H](C1)C(=O)N(Cc1ccccc1)C21CCN(Cc2ccncc2)CC1 1772595208 CFDQBIRREDWZKC-JOCHJYFZSA-N 405.546 2.032 0 40 HEAB CC(C)(C)c1ccc(OC[C@@H]2CCN(C(=O)Cn3cnc4ccccc4c3=O)C2)nn1 1888906356 SFMZHWZKVWWZDR-MRXNPFEDSA-N 421.501 2.412 0 40 HEAB CCc1nnc2ccc(N3C[C@@H]4CN(C(=O)Cc5ccccc5Cl)C[C@H]4C3)nn12 1888918286 MYPUERUTCUQMFX-HZPDHXFCSA-N 410.909 2.477 0 40 HEAB COc1cc(OC)cc(C(=O)OCC(=O)COC(=O)c2cc(OC)cc(OC)c2)c1 3275934 UKOMMYZORLDWSU-UHFFFAOYSA-N 418.398 2.304 0 40 HEAB CCOC(=O)c1ccc(NC(=O)C[S@@](=O)CC(=O)Nc2ccc(OC)cc2)cc1 4190197 SOVLOVLCDKEOCE-LJAQVGFWSA-N 418.471 2.198 0 40 HEAB CCOC(=O)C1CCN(C(=O)c2ccc(C)c(N3CCCCS3(=O)=O)c2)CC1 5135877 ZGCJVOUBEPKODJ-UHFFFAOYSA-N 408.520 2.340 0 40 HEAB COCCCn1c(C(=O)Nc2ccccc2C(N)=O)cc2c(=O)n3ccccc3nc21 5269079 QRYQPVFFPQXBDQ-UHFFFAOYSA-N 419.441 2.037 0 40 HEAB O=C(Cn1nnc2ccccc2c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 5303961 CKMFOUBLVVOMAU-UHFFFAOYSA-N 417.391 2.159 0 40 HEAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1ccc2ccccc2c1 6540258 DCQACGUIBJPVIL-UHFFFAOYSA-N 411.483 2.425 0 40 HEAB CCOC(=O)CN(C(=O)COC(=O)[C@H]1COc2ccccc2O1)c1ccc(F)cc1 7737269 XRKDNVGWKFPIPZ-GOSISDBHSA-N 417.389 2.105 0 40 HEAB Cc1cc(C)cc(NC(=O)Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)c1 9001316 VMFNKPQCYJEKEB-UHFFFAOYSA-N 415.453 2.257 0 40 HEAB COC(=O)CNC(=O)COc1ccc2c(=O)c(-c3ccc(OC)cc3)c(C)oc2c1 9485847 WJFRAYNIRKAAMI-UHFFFAOYSA-N 411.410 2.445 0 40 HEAB biogenic O=C(CCCNC1=NS(=O)(=O)c2ccccc21)OCC(=O)c1ccc(F)cc1 9787810 QCMVMTJXYCLGFH-UHFFFAOYSA-N 404.419 2.071 0 40 HEAB Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCNc1cccc(Cl)c1 10049555 XORLIELVJVRXLG-UHFFFAOYSA-N 400.870 2.150 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@@H](c2ccccc2[N+](=O)[O-])n2nnnc2N1 10232050 SRQCXPAOHWJXTJ-MRXNPFEDSA-N 424.348 2.045 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(NS(C)(=O)=O)c1C 10329353 XJELTJDYWGKVDO-UHFFFAOYSA-N 422.459 2.423 0 40 HEAB Cn1c(=O)c2cc(C(=O)N3CCc4ccccc43)n(Cc3ccccc3)c2n(C)c1=O 11845031 BUCLYTBVNIPUOR-UHFFFAOYSA-N 414.465 2.290 0 40 HEAB Cc1cc(C)n(-c2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2C(C)C)n1 12231522 FKHNMXCXFSDLPD-UHFFFAOYSA-N 410.453 2.468 0 40 HEAB Cn1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4sccc4C3)c2)n1 12552106 OELPKIIZCATXEV-UHFFFAOYSA-N 402.501 2.481 0 40 HEAB CN(CC(=O)N1C[C@@H](C(N)=O)Oc2ccccc21)Cc1ccc(C(F)(F)F)cc1 12998667 NLOMDHQCNWVZSZ-KRWDZBQOSA-N 407.392 2.417 0 40 HEAB COC(=O)C1CCN(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)CC1 13631957 FFVJUJCMZDNUIK-UHFFFAOYSA-N 408.520 2.195 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)CCc3ccsc3)CC2)cc1 15172824 DJSFRSWEGBLRDM-UHFFFAOYSA-N 421.544 2.205 0 40 HEAB COc1ccc(CCC(=O)N2C[C@H]3CCc4cn(CCNC(C)=O)nc4[C@H]3C2)cc1 19021929 VLDDYVFQFQRFJV-NQIIRXRSSA-N 410.518 2.149 0 40 HEAB Cc1ccccc1OC[C@H]1CCCN(C(=O)Cn2c(=O)c3ccccc3n(C)c2=O)C1 19237352 CJSKXVWKPUVYQU-SFHVURJKSA-N 421.497 2.326 0 40 HEAB COCCNC(=O)c1cc([C@H]2CCN(C(=O)c3cnc(C)cn3)C2)nc2ccccc12 19761320 LOJCJVXHVKKHQV-INIZCTEOSA-N 419.485 2.339 0 40 HEAB COc1ccc(OC[C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)cc1 20244489 RPFXZKHSHBKSBQ-OAHLLOKOSA-N 421.519 2.135 0 40 HEAB Cc1nc2sc([C@H](c3ccc(Cl)cc3)N3CCN(CCO)CC3)c(O)n2n1 22458847 TWPHBJIXOWXEHU-HNNXBMFYSA-N 407.927 2.158 0 40 HEAB COc1ccccc1Nc1ncccc1C(=O)N1CCN(CC(=O)N2CCCC2)CC1 32240087 HKHLPLMRSQJBDV-UHFFFAOYSA-N 423.517 2.214 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)NC3CCC(C)CC3)n2N)c(OC)c1 32719431 UOSMQVIQKMGVHM-UHFFFAOYSA-N 405.524 2.463 0 40 HEAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cccnc2-n2ccnc2)c1 32778080 DAXUJVLGEVKYME-UHFFFAOYSA-N 419.894 2.101 0 40 HEAB CCN(Cc1nc(-c2cccs2)no1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 32879605 CEUDSWMQSFBYIV-UHFFFAOYSA-N 424.486 2.305 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(F)c(F)c3)CC2)cc1 34898202 CMCHEDYUEIYHRP-UHFFFAOYSA-N 409.458 2.218 0 40 HEAB C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1 35729887 BDNSQWIJMROLQK-OAHLLOKOSA-N 405.545 2.032 0 40 HEAB CC(=O)c1cccc(OCC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)c1 36384772 IVISHNAAJMXARF-UHFFFAOYSA-N 413.449 2.190 0 40 HEAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)CC[C@@H]1NC(=O)c2ccccc2N=C1O 36596268 WNRQIPPPHSITPJ-ZWKOTPCHSA-N 409.442 2.067 0 40 HEAB biogenic O=C(Nc1cnc(-c2ccccc2)nc1)c1ccccc1S(=O)(=O)N1CCOCC1 40082217 KZPYLZPHWLOUED-UHFFFAOYSA-N 424.482 2.417 0 40 HEAB O=C(NCc1ccc(-n2cncn2)nc1)Nc1cccc(OCCn2cccn2)c1 48324871 OEOCNASOYMIPKU-UHFFFAOYSA-N 404.434 2.260 0 40 HEAB O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)O[C@H]1CCS(=O)(=O)C1 71881725 PBNAHGDRRJDYNO-JOYOIKCWSA-N 409.407 2.239 0 40 HEAB Cc1cc(-c2cc(=O)n(CC(=O)NC[C@H]3CCCO3)nc2-c2cccs2)on1 72337044 BNHLSWBKIOZTTG-CYBMUJFWSA-N 400.460 2.230 0 40 HEAB O=C(NCCNc1nnnn1-c1ccccc1)c1ccc(Br)cc1F 84572649 WCCZPNDMFUCMOG-UHFFFAOYSA-N 405.231 2.406 0 40 HEAB Cc1nn(C(C)(C)C)c(=O)n1CC(=O)Nc1cccc(I)c1 95464703 HOFOBYPGEUHDBT-UHFFFAOYSA-N 414.247 2.352 0 40 HEAB COc1ccc(S(=O)(=O)NCCn2c(=O)c(C)nc3ccccc32)c(C)c1C 95943756 DJYJOIHSCIGSBJ-UHFFFAOYSA-N 401.488 2.309 0 40 HEAB COc1ccc(CNC(=O)CC[C@@H]2NC(=O)N(Cc3ccc(OC)cc3)C2=O)cc1 96220843 HJVZGTYBFFAETO-IBGZPJMESA-N 411.458 2.221 0 40 HEAB biogenic CC(C)CN1CC2(CCN(S(=O)(=O)c3ccccc3)CC2)[C@@]2(CCN(C)C2=O)C1 96262573 MTEKCZVCOJAQEL-QFIPXVFZSA-N 419.591 2.278 0 40 HEAB O=C(NC[C@H]1Cn2c(-c3ccc4c(c3)OCO4)cnc2CO1)c1ccc2c(c1)OCO2 96296352 HFCVNSYUVOKWCO-HNNXBMFYSA-N 421.409 2.336 0 40 HEAB biogenic,in-vitro COc1ccc(C)cc1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 101166626 WOYULJCIKSXXKA-QZTJIDSGSA-N 411.393 2.075 0 40 HEAB COC(=O)CNC(=O)c1cccc(NC(=O)C2[C@H]3C[C@H]2CN(Cc2ccccc2)C3)c1 101333420 MQQGWZJLBJBQGK-OALUTQOASA-N 421.497 2.296 0 40 HEAB CCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)c(C)c1 224923534 ILVZEUXFJZNAER-UHFFFAOYSA-N 412.493 2.419 0 40 HEAB COc1ncccc1CN1C[C@@H](c2ccnn2C)[C@@]2(CCCN(CC3CC3)C2=O)C1 306141303 VRDXBTZDIDCGSQ-WMZHIEFXSA-N 409.534 2.442 0 40 HEAB CCOCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccccc1OC 408710222 SWHXIBCHJRLHPO-UHFFFAOYSA-N 413.474 2.107 0 40 HEAB COc1cc(/C=C2\SC(=O)N(CC(=O)NCc3ccco3)C2=O)cc(OC)c1O 409218698 JTTCSMWQJVXUCO-NVNXTCNLSA-N 418.427 2.355 0 40 HEAB COCC(=O)N1CC[C@@](C)(O)[C@@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1cccs1 514290115 SDCWQZXTMOGZIZ-CMKODMSKSA-N 406.479 2.357 0 40 HEAB biogenic,in-vitro CCN(CC)CCNC(=O)c1cccc(NC(=O)c2cnn(-c3ccccn3)c2N)c1 549800290 HIXMJNVRNSGSHU-UHFFFAOYSA-N 421.505 2.173 0 40 HEAB Cc1cc(C(=O)NC2CCN([C@@H]3CCN(C)C3=O)CC2)c(C)cc1Br 556872823 RUQSCGGNCGRAEG-QGZVFWFLSA-N 408.340 2.491 0 40 HEAB Cc1cc(S(=O)(=O)NC[C@]2(OCCO)CCSC2)c(Cl)cc1Cl 1565519290 BVIPEHCLLZYGRN-CQSZACIVSA-N 400.349 2.465 0 40 HEAB CCOc1ccc(NC(=O)Cn2nnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1 1344586 VJMBFWUFOJBDGZ-UHFFFAOYSA-N 408.393 2.154 0 40 HEAB O=C1NC2(CCCC2)C(=O)N1CCS(=O)(=O)Oc1ccccc1Br 3069510 SXLAVYROAUOUFV-UHFFFAOYSA-N 417.281 2.022 0 40 HEAB O=C(O)[C@@H]1CCCN1C(=O)CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O 4090564 PNARHJLMOIEDMU-ROUUACIJSA-N 413.474 2.012 0 40 HEAB biogenic COc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1 4777362 HJBYPNFZPXYSGJ-UHFFFAOYSA-N 418.877 2.477 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1F 5075421 ABMKAJVOJCODIC-UHFFFAOYSA-N 400.453 2.175 0 40 HEAB COCc1ccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 5254917 NMJBMFFSZVSSDG-UHFFFAOYSA-N 409.442 2.426 0 40 HEAB CCc1ccc(NC(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1 5689096 LHFUSTARVHETMN-UHFFFAOYSA-N 421.544 2.396 0 40 HEAB COc1cc(C(=O)Sc2nc(C)cc(N3CCN(C)CC3)n2)cc(OC)c1OC 5725051 FQZQXKBHUJVFOM-UHFFFAOYSA-N 418.519 2.495 0 40 HEAB CCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 6602663 MKPPOMANGMOCLO-UHFFFAOYSA-N 405.476 2.351 0 40 HEAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)NC1CCCC1 6679328 WADOVPMASWDFAF-UHFFFAOYSA-N 401.463 2.471 0 40 HEAB COc1ccc(CCNC(=O)C(=O)Nc2sc3c(c2C(=O)O)CCC3)cc1OC 6754618 RAQYNXBWQMHGLW-UHFFFAOYSA-N 418.471 2.250 0 40 HEAB Cc1ccc(C)c(NC(=O)Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)c1 9001312 MJCMARMRWONMQX-UHFFFAOYSA-N 415.453 2.257 0 40 HEAB COc1ccc(NC(=O)CC[C@@H]2N=C(O)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 9576521 UDGJRQJSCIKMFB-INIZCTEOSA-N 411.414 2.468 0 40 HEAB O=C(Cc1ccccc1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 9851790 RMJQAZVWYKNVBO-UHFFFAOYSA-N 413.485 2.161 0 40 HEAB Cc1cc(=O)oc(C)c1C(=O)OCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1 11650894 IBMLXXSLMGLHBW-UHFFFAOYSA-N 412.442 2.291 0 40 HEAB CC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)cc1 12030680 XHVGFEREYGYROO-SFHVURJKSA-N 421.496 2.102 0 40 HEAB COc1cc2cc(C(=O)NCC(=O)Nc3ncc(C)s3)[nH]c2c(OC)c1OC 12391157 KWBRLOGBZGQBSS-UHFFFAOYSA-N 404.448 2.327 0 40 HEAB CCn1c(SCC(=O)NCc2ccc(F)cc2)nnc1-c1cn(C)nc1OC 12422630 VQZWCYRHHRCSRD-UHFFFAOYSA-N 404.471 2.255 0 40 HEAB COc1ccccc1NC(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21 12751518 AYIKROAEJXXORY-UHFFFAOYSA-N 417.487 2.311 0 40 HEAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1ccccc1Cl 12871049 AXLZAZUJKNWAGJ-UHFFFAOYSA-N 407.923 2.426 0 40 HEAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCN(C)C)c2cc(C)cc(C)c2)cc1 13613564 YWBMGISYWBQSHT-UHFFFAOYSA-N 403.548 2.485 0 40 HEAB COc1cccc(OCCNC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c1 15108753 ZRAGZGVDPFZENM-UHFFFAOYSA-N 404.488 2.216 0 40 HEAB COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3[C@@H](C)CCC[C@@H]3C)=C2)cc1OC 15673467 MNXUHNCCQKJRSN-KBPBESRZSA-N 421.519 2.357 0 40 HEAB COc1ccc([C@@H]2CCCN2C(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c(OC)c1 15829551 HRHLPRSADLRPHG-SFHVURJKSA-N 409.442 2.071 0 40 HEAB Cc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 16362287 PCZMFHSSBLCSBJ-UHFFFAOYSA-N 404.488 2.342 0 40 HEAB O=c1[nH]c(=O)c2cc(S(=O)(=O)Nc3ccc(Oc4cccnc4)cc3)ccc2[nH]1 19339902 CNILPKOOBRBNEQ-UHFFFAOYSA-N 410.411 2.205 0 40 HEAB COc1cccc(CNC(=O)c2cnc([C@H]3CCN(C(=O)c4cc[nH]n4)C3)nc2C)c1 19753828 TZDLTIZFZQTCAJ-INIZCTEOSA-N 420.473 2.076 0 40 HEAB Cc1c(Cl)cccc1NC(=O)CNC(=O)COC(=O)c1ccc(NC(N)=O)cc1 20064676 ZANSLGHBZRDKBF-UHFFFAOYSA-N 418.837 2.051 0 40 HEAB COc1ccc(OC[C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)cc1 20244491 RPFXZKHSHBKSBQ-HNNXBMFYSA-N 421.519 2.135 0 40 HEAB COc1ccc(CNC(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)cc1OC 20456597 ALSVFPJWSYVYDO-UHFFFAOYSA-N 406.504 2.403 0 40 HEAB CC(C)C(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)CC1 20721486 CORFOLMVRYNQMN-AWEZNQCLSA-N 411.424 2.385 0 40 HEAB COC(=O)c1ccc(NC(=O)Cn2ncn3nc(-c4ccc(C)cc4)cc3c2=O)cc1 21024762 KUQZJRBFBDWEBV-UHFFFAOYSA-N 417.425 2.292 0 40 HEAB Cn1c(=O)c2c(ncn2Cc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)n(C)c1=O 21984175 ANKUHZJCRXTBNW-NRFANRHFSA-N 422.416 2.229 0 40 HEAB COc1ccc(CNC(=O)CN(c2ccccc2C)S(C)(=O)=O)c(OC)c1OC 22326765 WZOVMBJTWOSSEG-UHFFFAOYSA-N 422.503 2.103 0 40 HEAB CCc1cc(=O)n(CC(=O)Nc2cccc(NC(C)=O)c2)c(-n2nc(C)cc2C)n1 22698860 BCGKXPWPLSIXPM-UHFFFAOYSA-N 408.462 2.205 0 40 HEAB CN1CCN([C@H](CNC(=O)C(=O)NC2CCCCCC2)c2ccc(F)cc2)CC1 22795850 HLQXYXOTOQAXAZ-HXUWFJFHSA-N 404.530 2.069 0 40 HEAB COC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 24350485 QIGJUVMQHIKDOB-UHFFFAOYSA-N 404.444 2.192 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2Cc1cc(=O)n2cc(Cl)ccc2n1 24511945 OATIYIARUGLYHP-UHFFFAOYSA-N 418.906 2.161 0 40 HEAB O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CCS(=O)(=O)c1ccc(Cl)cc1 29864973 GKWQULNDOZGFKO-IBGZPJMESA-N 420.874 2.344 0 40 HEAB Cc1ccc(N2N=C(C(=O)NC[C@H](c3ccccc3Cl)N(C)C)NCC2=O)cc1 32700217 RFPKKRPEVDWOCJ-GOSISDBHSA-N 413.909 2.317 0 40 HEAB Cc1ccc(C(=O)c2ccccc2C(=O)NC2CCN(S(C)(=O)=O)CC2)cc1 32754755 HNGIZFSPOANNGZ-UHFFFAOYSA-N 400.500 2.380 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)N1CCN(C(=O)[C@H]2C[C@@H]2c2cccs2)CC1 40566501 NZVNTGRLIMPOCI-GJZGRUSLSA-N 411.483 2.131 0 40 HEAB CCOC(=O)C[C@H](NC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)c1ccccc1OC 58162203 HVHPQNMTTNGRGQ-KRWDZBQOSA-N 410.426 2.345 0 40 HEAB COc1cccc(N2CCN(C(=O)c3snc(C(=O)NCC(C)C)c3N)CC2)c1 67334974 JPDGBRXYWOSLGK-UHFFFAOYSA-N 417.535 2.082 0 40 HEAB COc1cccc(-c2cnc(N)nc2[C@H]2CCCCN2C(=O)CN2CCOCC2)c1 72377092 KXBUYXSTJFXKFI-LJQANCHMSA-N 411.506 2.120 0 40 HEAB CCN(CC)CCN(Cc1cccs1)c1ncnc2c1cnn2CC(=O)OC 79098995 ORJJIYGAFLFYQE-UHFFFAOYSA-N 402.524 2.409 0 40 HEAB O=c1ccc(C2CC2)nn1CC1(O)C[C@@H]2CC[C@@H](C1)N2Cc1ccc2c(c1)OCCO2 100738348 FPDBNVBGLJFXDQ-OALUTQOASA-N 423.513 2.450 0 40 HEAB Cn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cc(S(C)(=O)=O)ccc21 100859783 JTPMUXIBFTWGGA-VXPUYCOJSA-N 414.464 2.491 0 40 HEAB CC(C)[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 101221833 ZMAKZFMWEFFWKA-VMXMZTHUSA-N 407.466 2.490 0 40 HEAB CCOc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 113958094 RERYJFMARCLLGA-UHFFFAOYSA-N 404.488 2.036 0 40 HEAB O=S(=O)(NCc1nccc(N2CCCC2)n1)c1ccc(OC(F)(F)F)cc1 224156859 JZODJDLMLXGHEG-UHFFFAOYSA-N 402.398 2.454 0 40 HEAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)C1CCN(S(C)(=O)=O)CC1 226075738 UDYBIANIGASTNR-NSHDSACASA-N 401.326 2.398 0 40 HEAB NCCCOc1cccc(C(=O)N2C[C@H](O)[C@H](Cc3ccnc4cccnc34)C2)c1 257241878 IAAKPHFHRODEKE-NQIIRXRSSA-N 406.486 2.033 0 40 HEAB COC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl 408588488 CYNVKBFVERKHQN-CYBMUJFWSA-N 404.916 2.045 0 40 HEAB C[C@@H](C(=O)N[C@H](C)c1ccccc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408703772 GYBJKHQZMLYBDN-CABCVRRESA-N 404.488 2.490 0 40 HEAB CCCCCNC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 409314067 QHIWAUWWMIPGSA-UHFFFAOYSA-N 424.304 2.364 0 40 HEAB C[C@@]1(c2ccc(CNC(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)NC(=O)NC1=O 523894225 UGZCJENBWICRHP-QFIPXVFZSA-N 421.457 2.190 0 40 HEAB Cc1cc(C)n(-c2cc(OCC3CCN(C(=O)c4cncc(O)c4)CC3)ncn2)n1 1775974839 SNFMGUQAJKWRCX-UHFFFAOYSA-N 408.462 2.311 0 40 HEAB Fc1ccc(CN2CC[C@]3(COCc4cnc(N5CCOCC5)nc43)C2)cc1F 2055732313 ARZHBSVHLPSNHH-OAQYLSRUSA-N 402.445 2.265 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCc2ccc3c(c2)OCO3)cc1 1379269 LVGCJRGHPRFRRU-QGZVFWFLSA-N 402.472 2.193 0 40 HEAB CCOC(=O)CSc1nnc2n1-c1sc3c(c1-c1ncnn1-2)CC(C)(C)OC3 1428214 UDQMKIWQHLMFTM-UHFFFAOYSA-N 418.504 2.396 0 40 HEAB COCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC(=O)Cc3ccccc3)c(=O)n1C2 4260284 RPPWYVMLTJTVKN-ZWKOTPCHSA-N 409.486 2.012 0 40 HEAB biogenic,in-vitro COc1ccc(N2C[C@@H](NC(=O)N3CCN(c4ccccc4F)CC3)CC2=O)cc1 4273342 AOAFCCMJCNSVOV-INIZCTEOSA-N 412.465 2.471 0 40 HEAB COc1ccccc1CCNC(=O)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 4374516 BOQBTIQDZMZULY-INIZCTEOSA-N 411.458 2.114 0 40 HEAB C[C@H]1CN(C(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)C[C@H](C)O1 4583955 FHZSOJFLZXAKJX-IRXDYDNUSA-N 412.486 2.213 0 40 HEAB O=C(COC(=O)CSc1ncnc2sccc12)NC(=O)NC1CCCCC1 5563287 OBDOPROQHPNINC-UHFFFAOYSA-N 408.505 2.485 0 40 HEAB CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2 6663997 XWQZMDIWPHGXKG-FQEVSTJZSA-N 412.442 2.394 0 40 HEAB aggregator O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)NC[C@@H]1CCCO1 7318297 XQUFUEQSWZSYIY-KRWDZBQOSA-N 401.536 2.250 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H]3C=CCC3)CC2)cc1 8303101 JYXYFXHVEGWREW-MRXNPFEDSA-N 406.504 2.053 0 40 HEAB Cc1cccc(-c2nnc(SCC(=O)N3CC(=O)NC(=O)C34CCCCC4)o2)c1 8937659 IITOOOQHASGEBF-UHFFFAOYSA-N 414.487 2.325 0 40 HEAB CCOC(=O)[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cc(OC)c(O)c(OC)c1 9262287 RVRWWWAYINNURJ-IAGOWNOFSA-N 411.414 2.480 0 40 HEAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)c1ccc(F)cc1 9591262 YJKLHCPWHIBSSI-CYBMUJFWSA-N 418.808 2.399 0 40 HEAB COc1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NC2CCCC2)cc1 9827585 GXABDNOAGQWCML-UHFFFAOYSA-N 418.519 2.174 0 40 HEAB Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1NS(C)(=O)=O 10112896 FZWGDQSVUMVJCI-UHFFFAOYSA-N 417.487 2.091 0 40 HEAB Cc1cc(-c2nnc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)o2)nn1C 12443112 RTPISYSNZDPMDV-UHFFFAOYSA-N 407.427 2.110 0 40 HEAB COc1cc([C@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)cc(OC)c1O 12507608 GOZQROYOGHQNRE-SFHVURJKSA-N 411.418 2.017 0 40 HEAB CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1c[nH]nc1-c1ccccc1 12525447 YDSHAPJTMHSXGI-YBEGLDIGSA-N 401.444 2.213 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1cccc(Br)c1 13145443 IYVIROMRWMWTAX-ZIAGYGMSSA-N 423.263 2.106 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)NCc2ccc3c(c2)OCO3)C(C)C)cc1 14183316 GUTXLVFSIDSTRE-LJQANCHMSA-N 404.488 2.343 0 40 HEAB Cc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4C[C@H](C)O[C@@H](C)C4)nc32)cc1 14202001 QZMVDBNHTGXBOG-KBPBESRZSA-N 413.503 2.145 0 40 HEAB OC[C@@H](O)[C@@H](O)c1nn(-c2ccc(Br)cc2)c2nc3ccccc3nc12 16545547 NYMNPYYMGJZNQL-RHSMWYFYSA-N 415.247 2.118 0 40 HEAB NC(=O)c1ccc(NC(=O)Cc2cc(=O)[nH]c(SCc3ccc(F)cc3)n2)cc1 16851358 MYQHMBYHACANHX-UHFFFAOYSA-N 412.446 2.481 0 40 HEAB CC(C)NC(=O)CN1CC2(CCC(N3CCOCC3)CC2)Oc2ccccc2C1=O 19449906 NIIJBIZITCHTJZ-UHFFFAOYSA-N 415.534 2.059 0 40 HEAB CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc(C(=O)NC[C@H](C)N3CCOCC3)cc2N1 19451168 BBIHQBUNDHBWKL-KCQAQPDRSA-N 403.449 2.277 0 40 HEAB CCN1CCN([C@H](c2ccc(F)cc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1 19528011 FOROIRCVIOWITM-OAQYLSRUSA-N 424.480 2.316 0 40 HEAB COc1ccc(-c2nc([C@@H]3CCCN(C(=O)COC(C)C)C3)[nH]c2C(N)=O)cc1 19698976 IEJVIHSLSDDLRU-OAHLLOKOSA-N 400.479 2.315 0 40 HEAB O=C1CC[C@H](CCC(=O)N2CCC(c3ccc(C(=O)N4CCCCC4)cn3)CC2)N1 19708361 XDGVOLKJQFTMDL-LJQANCHMSA-N 412.534 2.473 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)c1 21848826 OMSVMJROTJZWFD-UHFFFAOYSA-N 412.515 2.046 0 40 HEAB COc1ccc(CCCNC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 22373065 BBUUBSZTFMAROH-UHFFFAOYSA-N 412.458 2.488 0 40 HEAB CCOc1cccc(CNC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)c1 22516577 TZIGRLOGRGFWEM-UHFFFAOYSA-N 404.488 2.370 0 40 HEAB COc1ccc(-n2ccnc2SCC(=O)NC[C@H]2CN(CC(C)C)CCO2)cc1 24097255 QHTWSCAZMPHRQK-IBGZPJMESA-N 418.563 2.446 0 40 HEAB C[C@H]1CCCCN1C(=O)CN1CCN(C(=O)c2cc(Br)ccc2O)CC1 31208709 HWKWEBWMZWRPIC-AWEZNQCLSA-N 424.339 2.314 0 40 HEAB Cc1cccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 31593601 JYPCDXSTBGLPSH-GOSISDBHSA-N 401.532 2.470 0 40 HEAB COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN([C@@H](C(N)=O)c2ccccc2)CC1 32815206 OYIDBUHVUUHJOZ-MOPGFXCFSA-N 401.894 2.398 0 40 HEAB CCCCN(Cc1ncc(Cl)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 32907900 PUHCKRWZQFYPEJ-UHFFFAOYSA-N 416.913 2.361 0 40 HEAB Cc1nccn1-c1cc(N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)ncn1 35598104 KKAFUHQOSMOTIL-UHFFFAOYSA-N 418.910 2.135 0 40 HEAB Cc1csc2nc(CS(=O)(=O)[C@@H](C)C(=O)Nc3ccccc3F)cc(=O)n12 40070137 SFOKLJMZNKBLFP-NSHDSACASA-N 409.464 2.146 0 40 HEAB C[C@@]1(c2cccc(NC(=O)CCCn3c(=O)oc4ccccc43)c2)NC(=O)NC1=O 40111225 XSTFXSSIOWMECM-NRFANRHFSA-N 408.414 2.068 0 40 HEAB CC(C)Oc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1 46656098 QMYMOXSTOJFISJ-UHFFFAOYSA-N 418.515 2.425 0 40 HEAB CCN(CC)CC1CCN(C(=O)[C@@H](Cc2cccc(OC)c2)n2nnnc2C)CC1 48333370 QIABYCKERJQIGM-OAQYLSRUSA-N 414.554 2.354 0 40 HEAB Cc1cc(F)ccc1NC(=O)Cn1cccc(S(=O)(=O)N2CCCCCC2)c1=O 49409269 YDHYKCHFBZCTDA-UHFFFAOYSA-N 421.494 2.499 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCn3c(C(=O)c4ccccc4)ccc32)cc1 51364584 PMIJIUBQPGGGSW-QGZVFWFLSA-N 409.467 2.493 0 40 HEAB O=C(C[C@H](CN1CCN(CCN2CCCC2)CC1)C(=O)O)Nc1ccc(Cl)cc1 71283002 DJZSKOASQVNHSJ-QGZVFWFLSA-N 422.957 2.083 0 40 HEAB Cc1csc(NC(=O)[C@@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2O3)n1 72326728 SKWQDOHJNXYJTL-XCLFUZPHSA-N 414.487 2.310 0 40 HEAB COc1ccc2cc(C(=O)N3CCN(C(=O)c4cnn5ccccc45)CC3)[nH]c2c1 77101297 VGFTUVFHPCMLSK-UHFFFAOYSA-N 403.442 2.422 0 40 HEAB Cc1ccc(C(=O)N[C@H](C(=O)N(C)C[C@H](O)COCCOC(C)C)C(C)C)cc1 78987008 YMOSIOVKIJYKAW-PMACEKPBSA-N 408.539 2.010 0 40 HEAB COCCOc1ccc(S(=O)(=O)N[C@@H](CC(=O)OC)Cc2ccccc2)cc1 79012821 RMKQCLPRVVJALL-QGZVFWFLSA-N 407.488 2.165 0 40 HEAB CN(C)c1cc(CNS(=O)(=O)CCSc2cnc3ccccc3n2)ccn1 95435039 DCBYLXHOIONRFF-UHFFFAOYSA-N 403.533 2.303 0 40 HEAB COc1ccc(OCCNC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1 225157475 FSZDFERHFGHWKL-HNNXBMFYSA-N 422.503 2.054 0 40 HEAB CCOC(=O)[C@]1(CN)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(C)cc1 252516700 VZNMCNOMUINIOL-SFHLNBCPSA-N 417.483 2.172 0 40 HEAB O=C1N(Cc2ccncc2)CCO[C@]12CN(Cc1ccncc1)C[C@@H]2c1cccnc1 306123035 ACWVAYMRIVOQMH-VWNXMTODSA-N 415.497 2.269 0 40 HEAB COc1ccc(NC(=O)c2nnc3n2C[C@@H]2CN(C(=O)C4CC=CC4)C[C@@H]2C3)cc1 306143642 YHRNDIWGSYIGJK-HOTGVXAUSA-N 407.474 2.136 0 40 HEAB COC(=O)Nc1ccc(S(=O)(=O)NC[C@@](O)(c2ccoc2)c2ccco2)cc1 390826314 HZQSBDRPNOJNQV-GOSISDBHSA-N 406.416 2.265 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(C(=O)OC)cc2)cc1 408589820 FRZFBQKOSURLOH-CYBMUJFWSA-N 406.460 2.177 0 40 HEAB COc1cc([C@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1ccccc1C 409376713 AFZNKGCIZXZZSQ-MRXNPFEDSA-N 407.430 2.197 0 40 HEAB COCCNC(=O)Cc1cn2c(n1)[C@H](C)N(C(=O)C13CC4CC(CC(C4)C1)C3)CC2 585097062 FHQBADHVFIZKFR-SCUMNGBJSA-N 414.550 2.308 0 40 HEAB O=S(=O)(NC[C@H]1CCC2(CCN(c3ccncn3)CC2)CO1)c1ccccc1 585101300 WLCAFVRXAGCVMD-QGZVFWFLSA-N 402.520 2.221 0 40 HEAB Cc1cc(OCC2CCN(C(=O)C[C@@H]3CSc4nc(C)cc(=O)n43)CC2)ncn1 1565522976 WKWLIIVRWJYHJA-MRXNPFEDSA-N 415.519 2.005 0 40 HEAB CNS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3c[nH]c4ccccc34)[nH]n2)s1 1588141944 JRIXNPPKAHHAHJ-UHFFFAOYSA-N 415.500 2.458 0 40 HEAB C[C@H](NC(=O)COc1ccc(/C=c2/sc3n(c2=O)CCCN=3)cc1)c1ccccc1 979071 GJWKMICBMAKOPG-RZKQZQCBSA-N 421.522 2.018 0 40 HEAB NS(=O)(=O)c1cc(C(=O)OCC(=O)NC2CCCCC2)c(Cl)cc1Cl 3346830 PFZBJFNNBCDFKE-UHFFFAOYSA-N 409.291 2.247 0 40 HEAB O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1cccc(Br)c1 5166061 RCOPAEWGKSYQFQ-UHFFFAOYSA-N 402.204 2.481 0 40 HEAB CCOC(=O)[C@@]12CCC[C@]1(O)N(NC(=O)c1cccc(Cl)c1)C(C)=C2C(=O)OC 5723327 INTVBSNMZXAIRL-VQTJNVASSA-N 422.865 2.169 0 40 HEAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)N(C)CC(=O)Nc1ccc(F)cc1 6552778 YOAICGHMDHSSHG-MRXNPFEDSA-N 414.481 2.456 0 40 HEAB C[C@H]1Cc2ccccc2N1CC(=O)NCCNC(=O)CN1c2ccccc2C[C@@H]1C 6822696 GOHRRGGINLBTCL-ROUUACIJSA-N 406.530 2.121 0 40 HEAB Cc1ccc(NC(=O)CN(C)C(=O)CN(c2ccccc2C)S(C)(=O)=O)cc1 7540236 PHIMNMDLMPZUKM-UHFFFAOYSA-N 403.504 2.167 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1NC(C)=O 7684650 UHATYLFGELIBQQ-GFCCVEGCSA-N 406.460 2.464 0 40 HEAB Nc1c(NC[C@H](c2ccco2)N2CCCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1 7737466 RFVBEXXBFARRII-QGZVFWFLSA-N 409.490 2.399 0 40 HEAB COCCCNC(=O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 8103474 AXCVVSCHEAPFKN-UHFFFAOYSA-N 404.532 2.293 0 40 HEAB CC(C)c1nc2sc3c(=O)n(CC(=O)N4CCOCC4)cnc3c2c2c1CCC2 8991609 APYUEKYKSVBLMI-UHFFFAOYSA-N 412.515 2.477 0 40 HEAB CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1[C@@H](C)NC(=O)c1ccco1 9615154 JFSNUWSRYGNIEO-SECBINFHSA-N 421.508 2.273 0 40 HEAB O=c1ccc(-c2ccc(F)cc2)nn1CCNS(=O)(=O)c1cc(F)ccc1F 9661046 BBMMWCNFNWRVBE-UHFFFAOYSA-N 409.389 2.306 0 40 HEAB Cc1cc(C)c(C)c(S(=O)(=O)NCCC(=O)O[C@@H](C(N)=O)c2ccccc2)c1C 11984527 NDGCVIBXMNMCJR-LJQANCHMSA-N 418.515 2.358 0 40 HEAB COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N1CCc2ccccc21 12016154 MRJIEKHPDQJJAR-UHFFFAOYSA-N 422.528 2.377 0 40 HEAB COc1ccc(C(=O)N2CCC[C@H](c3ccnc4ncnn34)C2)cc1Cn1cccn1 12129044 CAWVLSNQMGKNAF-KRWDZBQOSA-N 417.473 2.398 0 40 HEAB CC(=O)Nc1nc(C(=O)N2CCC3(CC2)CNC(=O)c2cc(C)ccc2O3)cs1 12225708 DLTDYULAGDLOOA-UHFFFAOYSA-N 414.487 2.207 0 40 HEAB COc1ccccc1[C@@H](NS(=O)(=O)c1ccc(C(=O)O)cc1)c1nccn1C 12507785 LPFXDDLTPKZVPA-QGZVFWFLSA-N 401.444 2.195 0 40 HEAB C[C@@H](C(=O)Nc1cccc(F)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12781400 XYHAODANDNCRLV-INIZCTEOSA-N 405.495 2.300 0 40 HEAB O=C(NCc1ccc(Cn2cncn2)cc1)[C@H]1CC(=O)N(c2ccc3c(c2)CCC3)C1 12948181 RTIXBEOTWMWDSJ-NRFANRHFSA-N 415.497 2.484 0 40 HEAB COC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)c(C)c1 13014996 BVFIXAFEURJBAZ-UHFFFAOYSA-N 419.455 2.355 0 40 HEAB CSc1ccc([C@H]2N=C3NCN(n4cnnc4)CN3c3nc4ccccc4n32)cc1 13638245 REXTWNJYINNIEX-SFHVURJKSA-N 417.502 2.229 0 40 HEAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)NC[C@@H](c2ccccc2)N(C)C)C1=O 14185418 XTZDNEGISLITPW-WMZHIEFXSA-N 408.502 2.263 0 40 HEAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CN1CCC(O)CC1 16338542 ATABIUJCMMACAS-UHFFFAOYSA-N 407.820 2.212 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1 17244217 DZCXRGVFBIBIQM-CALCHBBNSA-N 411.502 2.187 0 40 HEAB CCOc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC 18895747 NGLHUQGEYIIWEE-UHFFFAOYSA-N 414.505 2.145 0 40 HEAB Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)CCNc3ncnc4[nH]cnc34)CC1)O2 19218175 SZDUWRPVGVMGJA-UHFFFAOYSA-N 420.473 2.490 0 40 HEAB Cc1cnccc1C(=O)N1C[C@H](C(=O)N(C)C)[C@@H](c2ccnc(N3CCCCC3)n2)C1 19239491 UGLSDZSGGHIXGO-OALUTQOASA-N 422.533 2.114 0 40 HEAB O=C(C1CCCC1)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(Cc2cccnc2)C3)C1 19339469 RXJOBINSLAKKEW-SFHVURJKSA-N 407.518 2.229 0 40 HEAB O=C(CN1CCCCCC1)N1CCC(c2nc(-c3nccs3)cc(=O)[nH]2)CC1 19406380 XJYLTXBTIYOZQU-UHFFFAOYSA-N 401.536 2.475 0 40 HEAB COCCn1cnc2cc(C(=O)N3CCCC[C@@H]3c3ncc(C(N)=O)c(C)n3)ccc21 19764638 PQZXDVBHPJAUFB-LJQANCHMSA-N 422.489 2.247 0 40 HEAB CCN1CCN(C(=O)c2nnc3c(-c4ccc(OC)c(OC)c4)c(C)nn3c2C)CC1 20633584 HQGYTFFCWXQZSP-UHFFFAOYSA-N 424.505 2.203 0 40 HEAB COc1ccc(CN2C(=O)[C@@]3(SC(NC(C)=O)=NN3C(C)=O)c3ccccc32)cc1 21151181 QSPGUZWURCMAQN-NRFANRHFSA-N 424.482 2.397 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2nccs2)c1 23120109 NUDOGQVXIMXWBX-UHFFFAOYSA-N 424.548 2.263 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)NCc1ccnc(N3CCOCC3)c1)CC2 26382466 OGOVRQDNWXXGHR-UHFFFAOYSA-N 412.490 2.203 0 40 HEAB CCOC(=O)c1nnn(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1N 33435978 CQSGIDDVBQBUEI-UHFFFAOYSA-N 401.448 2.135 0 40 HEAB COC(=O)c1cc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc(C(=O)OC)c1 38372199 XGPPDICWHWOMAT-UHFFFAOYSA-N 412.442 2.344 0 40 HEAB Cn1c(-c2ccccn2)nn(CCNC(=O)c2ccccc2SC(F)F)c1=O 38926418 RPUIBSBYMXXWDV-UHFFFAOYSA-N 405.430 2.389 0 40 HEAB O=C(NCc1cccnc1-n1cccn1)Nc1cccc(C(=O)N2CCOCC2)c1 40121716 PLZRYRNXJIHRQI-UHFFFAOYSA-N 406.446 2.061 0 40 HEAB CCCCNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945715 RMPYBYZJOLUMIF-LJQANCHMSA-N 416.497 2.315 0 40 HEAB Nc1nc(N2CCN(C3CCCCC3)CC2)ncc1S(=O)(=O)c1ccccc1 67336206 FNXUELSMNBVOAR-UHFFFAOYSA-N 401.536 2.346 0 40 HEAB CCc1ccc(N2CCN(C(=O)CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)CC2)cc1 72303407 CZSGGROXGFVUPY-SBUREZEXSA-N 412.534 2.398 0 40 HEAB C[C@](NCC(=O)N1c2ccccc2NC(=O)C12CCCC2)(C(N)=O)c1ccccc1 84656412 BEWRKUCXQMUDNI-JOCHJYFZSA-N 406.486 2.275 0 40 HEAB O=C(Cc1csc(N2CCCNC2=O)n1)NCC1([C@@H](O)c2ccccc2)CC1 89825958 XXDKCDUXOJBMPC-KRWDZBQOSA-N 400.504 2.235 0 40 HEAB Cc1cc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)N[C@H](C)CCc3ccccc3)[C@@H]4C2=O)no1 108234256 UARBUGLCFYZGSF-HPGHQZHHSA-N 407.470 2.407 0 40 HEAB Cc1ccc(OC[C@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1 219244254 DIGABTOXUHTISZ-INIZCTEOSA-N 423.510 2.331 0 40 HEAB COc1ccc(Cl)cc1N(CC(=O)O)S(=O)(=O)c1ccc2c(c1)OCCO2 224832242 PXNTTWDSDJCFJG-UHFFFAOYSA-N 413.835 2.400 0 40 HEAB COc1ccc(CNC(=O)NCC2CCN(c3ncc(F)cn3)CC2)cc1OC 244975042 HZEGKHWYZJFIKX-UHFFFAOYSA-N 403.458 2.349 0 40 HEAB CC(=O)N[C@H]1CC2(CCN(C(=O)c3cc4cc(C)ccc4o3)CC2)OC[C@]1(C)O 257297748 RIRIZWITHMWUQC-FPOVZHCZSA-N 400.475 2.392 0 40 HEAB CN([C@H](C(=O)Nc1ccccc1C(=O)N1CCCC1)c1ccccc1)S(C)(=O)=O 260795974 NVEVCAGMPHHYND-IBGZPJMESA-N 415.515 2.494 0 40 HEAB CNc1ncc2c(n1)C1(CCN(Cc3cccc(Cl)c3)CC1)CN(C)S2(=O)=O 306137803 RGWVVMVDQAAYFV-UHFFFAOYSA-N 421.954 2.340 0 40 HEAB COc1ccccc1NS(=O)(=O)c1ccc(O[C@H](C)C(=O)N2CCOCC2)cc1 408601754 HCKMQOFBJYZDSG-OAHLLOKOSA-N 420.487 2.122 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)ccc1C 408611482 XDCFVUDTOGREEL-RMKNXTFCSA-N 413.543 2.374 0 40 HEAB COc1c2c(c(CNC(=O)c3ccc(NC(C)=O)cc3)c3c1OCO3)CCN(C)C2 524730574 NSFBRRDFEMXOIR-UHFFFAOYSA-N 411.458 2.300 0 40 HEAB biogenic O=S1(=O)C=C[C@@H](NC(=S)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)C1 575423289 OXPSJVGHKQHEQB-LLVKDONJSA-N 409.514 2.178 0 40 HEAB Cc1nc(C)c(CN2C[C@H](C(=O)N(C)Cc3ncccn3)C3(CCOCC3)C2)s1 585101918 JVIMHPNCYIHQND-QGZVFWFLSA-N 415.563 2.437 0 40 HEAB CC[C@H](C)CN1C[C@H]2C(=O)NC3(CCN(S(=O)(=O)c4ccc(C)cc4)CC3)[C@H]2C1 585106152 SHTNCPCLSUQVFJ-DBVUQKKJSA-N 419.591 2.242 0 40 HEAB O=C(CC1(N2Cc3ccccc3C2=O)CCCCC1)NC[C@H]1CCS(=O)(=O)C1 1548348674 QHHODBVPGJEAPK-MRXNPFEDSA-N 404.532 2.286 0 40 HEAB Cc1nc(N2CCN(C(=O)c3ccc(OC4CCCC4)nc3)CC2)nc(O)c1F 1888854199 IAZBKOYPYVHKCW-UHFFFAOYSA-N 401.442 2.309 0 40 HEAB C[C@H](Sc1nncn1-c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3449948 IXKPNOCZOPIDBH-LBPRGKRZSA-N 403.489 2.034 0 40 HEAB Cc1c(NC(=O)Cn2cc(C(F)(F)F)ccc2=O)c(=O)n(-c2ccccc2)n1C 3506787 IBFMNVGHDTZTCB-UHFFFAOYSA-N 406.364 2.304 0 40 HEAB COC(=O)N[C@H]1CSC[C@@H]1OC(=O)CCCCCN1C(=O)c2ccccc2C1=O 3618910 GBRNLKNGGALXHA-HOTGVXAUSA-N 420.487 2.226 0 40 HEAB CC(=O)Nc1cccc(NC(=O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)c1 4165722 MTQSYVINWQLPPS-UHFFFAOYSA-N 402.414 2.179 0 40 HEAB O=C(OC[C@@H]1OCO[C@@H]1[C@H]1OCO[C@@H]1COC(=O)c1ccccc1)c1ccccc1 5028408 JNYZXFPYTPXNQZ-YRPNKDGESA-N 414.410 2.183 0 40 HEAB biogenic CC(C)OC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(C(C)(C)C)cc1 5977106 IQXIWVGTBIOKIY-MRXNPFEDSA-N 419.547 2.141 0 40 HEAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)NC1CCCC1 6461640 MOGZCQCLHLJDHY-OAHLLOKOSA-N 408.520 2.465 0 40 HEAB O=S(=O)(c1cccc(-c2nnc(SC[C@H]3CCCO3)o2)c1)N1CCOCC1 6991930 MBKNJEUNHAPSFW-CQSZACIVSA-N 411.505 2.029 0 40 HEAB CCOC(=O)c1c(C)oc2ncn(CC(=O)NCCc3cccc(Cl)c3)c(=O)c12 7554665 DQVKFWYPBSMBFA-UHFFFAOYSA-N 417.849 2.487 0 40 HEAB CCCC[C@@]1(C)NC(=O)N([C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 8160768 AAOIQKFDXQVMNK-QVKFZJNVSA-N 402.495 2.351 0 40 HEAB Cc1nc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)sc1C 8685886 VZJNSNMBFLHBPV-UHFFFAOYSA-N 414.520 2.412 0 40 HEAB COc1ccc([C@@H](CNC(=O)CN2C(=O)COc3ccccc32)N2CCCC2)cc1 8776279 VFJGCFVGXSYFKZ-HXUWFJFHSA-N 409.486 2.374 0 40 HEAB COc1ccc(CCNC(=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4)C[C@]34C=C[C@H]2O4)cc1 9184234 GJVZWJXNHADXCC-GECPAALWSA-N 404.466 2.341 0 40 HEAB COc1ccc([C@@H]2CCCN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)c(OC)c1 9366347 KQHKPHOYKPJSPR-INIZCTEOSA-N 401.463 2.232 0 40 HEAB CNC(=O)[C@H]1CN(C(=O)COc2cccc(Br)c2)c2ccccc2O1 9653621 BERHLSSDDZDDCS-MRXNPFEDSA-N 405.248 2.368 0 40 HEAB Cc1ccccc1NC(=O)CSc1ncc(CO)n1CC(=O)NC1CCCC1 9827572 RWFKACRBIPADIW-UHFFFAOYSA-N 402.520 2.473 0 40 HEAB Cc1cccc(OCCNC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 9868911 NGHIMSKHACVOJK-UHFFFAOYSA-N 421.494 2.229 0 40 HEAB COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)s2)c1OC 9989509 QWZJJJDXNWPRRQ-UHFFFAOYSA-N 410.517 2.480 0 40 HEAB Cc1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1NS(C)(=O)=O 10112882 OOUVJMJTCORYMV-UHFFFAOYSA-N 414.487 2.417 0 40 HEAB Cc1cc(N2CCN(C(=O)c3cccnc3N3CCOCC3)CC2)nc(C(C)C)n1 10258204 GMXNQPVQSPLYCB-UHFFFAOYSA-N 410.522 2.102 0 40 HEAB Cc1ccn2cc(C(=O)NCc3ccc(CS(=O)(=O)NC(C)C)cc3)nc2c1 10748836 AYUSUKFMPKHEMP-UHFFFAOYSA-N 400.504 2.401 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3ccc(F)cc3)cn2C)CC1 12166649 MRJPIRJNWUNZPQ-UHFFFAOYSA-N 417.437 2.018 0 40 HEAB O=C(COc1ccc(Cl)cc1)NCCNC(=O)c1nc(-c2cccs2)no1 12375001 MAXOPCCRKXWHJJ-UHFFFAOYSA-N 406.851 2.377 0 40 HEAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1cc(-c2ccco2)[nH]n1 12535826 LTIILFFSANJDJM-AWEZNQCLSA-N 417.491 2.115 0 40 HEAB COCCn1c(N)c(N(CCCOc2ccccc2)Cc2ccccc2)c(=O)[nH]c1=O 12947841 FFWFGJLQZYHSNB-UHFFFAOYSA-N 424.501 2.241 0 40 HEAB CCOC(=O)c1c(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)sc2c1CCCC2 13790097 FMQKCQXPTCLCLL-LBPRGKRZSA-N 414.549 2.414 0 40 HEAB COC(=O)Cn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(OC)ccc21 16960204 WOLNJHOXGHLMBK-MRCUWXFGSA-N 414.439 2.397 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(C)CC3)cc1 17287988 CRVTUASYPPFRRB-UHFFFAOYSA-N 408.549 2.414 0 40 HEAB CNc1nc([C@H]2CCCN2C(C)=O)nc2c1CCN(C(=O)Cc1ccc(F)cc1)C2 19707389 FNUWLEUWKZZHQM-LJQANCHMSA-N 411.481 2.468 0 40 HEAB C[C@@H](CCC(=O)N1CCC(c2ccc(C(=O)N(C)C)c(N)n2)CC1)N1CCCC1 19765780 XRAUPGYLNDWUOX-INIZCTEOSA-N 401.555 2.336 0 40 HEAB O=CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)CC1 20491291 HNTVDECILXDEBJ-UHFFFAOYSA-N 407.879 2.055 0 40 HEAB COc1cc2c(cc1NS(=O)(=O)c1cc(Cl)ccc1OC)n(C)c(=O)n2C 20853954 LYKWDKLPRVHTLP-UHFFFAOYSA-N 411.867 2.348 0 40 HEAB CC(=O)N[C@H](CC(=O)N1C[C@@H](C(=O)N(C)C)Oc2ccccc21)c1cccs1 22281967 CPKCKPQPJWLYBJ-PBHICJAKSA-N 401.488 2.198 0 40 HEAB CN(C)c1nc(N)nc(COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)n1 24901551 UQAVGDYKTUWBGM-UHFFFAOYSA-N 406.446 2.153 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@H](C)NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc1 32088160 IQNUERZJZIBGNV-HOCLYGCPSA-N 408.458 2.141 0 40 HEAB O=C(CCc1ccc2c(c1)OCCO2)NCc1ccc(C(=O)N2CCOCC2)cc1 32901199 QJSRYDGUGFEKHN-UHFFFAOYSA-N 410.470 2.179 0 40 HEAB COc1ccccc1N(CCC(N)=O)C(=O)CSc1ccc2c(c1)OCCO2 36393188 JTPFPSWYNAJFGC-UHFFFAOYSA-N 402.472 2.467 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC[C@@H]1CCCN2CCCC[C@H]12 36569395 ZVVINHNERSCXLG-DFQSSKMNSA-N 407.580 2.370 0 40 HEAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(Cc2ccc(S(=O)(=O)N(C)C)o2)C1=O 47313490 SDGWVSABDOVNRG-GOSISDBHSA-N 409.439 2.026 0 40 HEAB COC(=O)C1=C(CN2C[C@H](C)C[C@@H](C)C2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 57731144 HPQPUHWWPCAXES-JZKQVHKSSA-N 417.506 2.463 0 40 HEAB COC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)Nc2cccc(C(=O)O)c2)c1 58166944 DWYYGXLCWOZWQD-BQYQJAHWSA-N 421.427 2.389 0 40 HEAB Cn1cnc(S(=O)(=O)N2CCC[C@@H]2c2nc(N)ncc2-c2ccc(F)cc2)c1 72354928 NQVTVRWAYNUWMT-OAHLLOKOSA-N 402.455 2.124 0 40 HEAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)[C@H](C)N(C)Cc1ncnn1C 84037323 VRJVAGYNXOJKCR-LBPRGKRZSA-N 415.416 2.318 0 40 HEAB CCOC(=O)C1=C(COC(=O)[C@@H]2C[C@H]2c2cccc(Br)c2)NC(=O)NC1 84792403 BCPXBTXNUDNDKQ-QWHCGFSZSA-N 423.263 2.226 0 40 HEAB O=C(Cn1nnc2ccccc21)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1 96099471 RLXMWHZUXLCGJE-UHFFFAOYSA-N 402.451 2.035 0 40 HEAB O=C(NCc1cccs1)[C@H]1CN(S(=O)(=O)c2ccccc2)CC12CCOCC2 96241137 IXAADLVIVZDRLS-GOSISDBHSA-N 420.556 2.482 0 40 HEAB COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@@H](CC(=O)O)[C@H]([C@@H]1N2)[C@H]5C[C@@H]43 100136553 RJTMEFDVTNQHTN-IBWJYWPUSA-N 412.486 2.260 0 40 HEAB in-vitro Cc1cccnc1C1(O)[C@H]2CCC[C@H]1CN(Cc1cnc(N3CCOCC3)nc1)C2 100149216 WKUNVVSDRZZSRZ-PMACEKPBSA-N 409.534 2.136 0 40 HEAB O=C(C[C@@H]1NC(=O)c2ccccc21)Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2 206245672 CWMFZNHYKHYNEK-ZWKOTPCHSA-N 404.426 2.057 0 40 HEAB C[C@@H](NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222740223 FDOWFEIUJKXGRI-CQSZACIVSA-N 422.478 2.236 0 40 HEAB CCS(=O)(=O)N(CC(=O)NCCSC1CCCC1)c1ccc2c(c1)OCO2 225333423 LSQHYFJXTAYJMV-UHFFFAOYSA-N 414.549 2.363 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@H](c3n[nH]cc3C(=O)N3CCCC3)C2)cc1 257279462 OGTQXBRZIKIOMY-HNNXBMFYSA-N 418.519 2.223 0 40 HEAB CN(C[C@@]1(O)CCN(c2cccc3nccn23)C1)C(=O)CC1(CC(=O)O)CCCC1 257310245 UEJHXFDYLWBHIF-QFIPXVFZSA-N 414.506 2.159 0 40 HEAB COc1ccccc1[C@H](C)NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(C)ccc2O1 260773037 YVJWLNSVRMCVFS-IFXJQAMLSA-N 404.488 2.408 0 40 HEAB CC(=O)N[C@@H]1CCCC[C@]12CN(Cc1c(C)n(C)n(-c3ccccc3)c1=O)CCO2 306140809 VENNVLBNNMVINH-GGAORHGYSA-N 412.534 2.134 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3cc(C)nc(C)n3)CC2)cc1 390828022 NMUZIVTUDRDARK-UHFFFAOYSA-N 405.476 2.112 0 40 HEAB O=C(NCc1ccc(OC(F)(F)F)cc1)C1CN(c2cc(-n3ccnc3)ncn2)C1 390828919 VIWSXBXCGMHAKD-UHFFFAOYSA-N 418.379 2.314 0 40 HEAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCOCC2)C1 408700703 KOVDGKPMZNBCLZ-QGZVFWFLSA-N 410.536 2.078 0 40 HEAB Cc1c(NC(=O)[C@@]2(C)CCC(=O)NC2)ccc(NC(=O)[C@]2(C)CCC(=O)NC2)c1C 552954039 SVJVHJZBEFNMJX-SZPZYZBQSA-N 414.506 2.013 0 40 HEAB COc1cc(N2CCN(C(=O)[C@H]3CCS(=O)(=O)c4ccccc43)CC2)ccc1F 584532852 JFECWCLVAFWVBM-KRWDZBQOSA-N 418.490 2.444 0 40 HEAB COCC(=O)N1CCC2(CCCCOCCNC(=O)c3ccccc3OC2)CC1 643564805 HFTJWNRNIXFYDE-UHFFFAOYSA-N 404.507 2.251 0 40 HEAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCCC2)C12CN(Cc1cnn(C)c1)C2 1549166820 JACMNFCRGYMZCJ-NRFANRHFSA-N 421.545 2.245 0 40 HEAB CC(=O)N1CCc2cc(S(=O)(=O)N3CC[C@H](COc4ccc(F)cn4)C3)ccc21 1889236423 VNABKAKWVHAJJT-HNNXBMFYSA-N 419.478 2.219 0 40 HEAB Cc1cccc(OCCOC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1 3387984 JFDOWFUQKKXGHB-UHFFFAOYSA-N 423.462 2.391 0 40 HEAB O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1cccc(Cl)c1 4323148 PQEPDSVAHDIKFM-UHFFFAOYSA-N 407.923 2.222 0 40 HEAB COc1cccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccco3)c2=O)c1 4999999 AWICDWCYNROGMZ-UHFFFAOYSA-N 405.410 2.070 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2nc(C)ncc2C[n+]2csc(CCO)c2C)cc1 5260145 DRUXFLODQXHJSF-UHFFFAOYSA-N 419.552 2.135 0 40 HEAB CC(C)C[C@H](C(=O)NCC1CCC(C(=O)O)CC1)n1c(=O)[nH]c2ccccc2c1=O 6907116 RRMRYYBQPFUPTK-JTTJXQCZSA-N 415.490 2.284 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCN(C(=O)c3cccs3)CC2)c1C 7426848 RXXFTPIXSXZGAE-UHFFFAOYSA-N 417.487 2.037 0 40 HEAB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)N2CCc3ccccc32)cc1 7737336 GXGURPXLTAUDHX-YHVDPYDOSA-N 408.454 2.346 0 40 HEAB O=C(NC(=O)c1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9090281 RWSFJOMBSJQEDC-UHFFFAOYSA-N 423.878 2.323 0 40 HEAB CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(C(N)=O)cc3)nc2c1 9635077 BQQHVXHIYRQYIX-UHFFFAOYSA-N 419.484 2.451 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 9689782 MVBHZJDVXQVWON-UHFFFAOYSA-N 420.443 2.176 0 40 HEAB CC[C@@H](C)[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)O 9883907 FHUOIRKDJNZVMW-IAQYHMDHSA-N 402.900 2.354 0 40 HEAB COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@@H](c2ccc(OC)cc2)n2nnnc2N1 10232275 JFFJEPYKIJDBHM-GOSISDBHSA-N 421.413 2.015 0 40 HEAB Cn1c(=O)c2c(n(C)c1=O)n1c(-c3ccc(Cl)cc3)nnc1n2Cc1ccccc1 10968581 ARHQPDOJBRSSLK-UHFFFAOYSA-N 420.860 2.450 0 40 HEAB O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)N1CCN(c2ccccc2F)CC1 12587147 XMPDABWEJTVOOV-UHFFFAOYSA-N 400.845 2.481 0 40 HEAB Cc1ccc(/C=C/C(=O)N2CCN(CC(=O)NC(C)C)CC2)c(Br)c1 12991319 DOBWERZYYZTDHS-VOTSOKGWSA-N 408.340 2.440 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2csc(-c3ccco3)n2)CC1 13015371 OYUWQDKXPHAVRN-UHFFFAOYSA-N 422.488 2.155 0 40 HEAB COC(=O)c1ccc(NC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)cc1 13689778 AFOVTGDPGFCJLV-OAHLLOKOSA-N 417.487 2.160 0 40 HEAB Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)no1 14021403 GSUGVSAMKLSYDB-UHFFFAOYSA-N 421.475 2.184 0 40 HEAB O=C1CC[C@]2(CCCN(C(=O)c3cnc4ccccn4c3=O)[C@@H]2c2cccc(F)c2)N1 19399797 GHDGOKHZDCQITF-OFNKIYASSA-N 420.444 2.460 0 40 HEAB COc1ccc(N(CC(=O)N[C@H](C)COc2ccc(C)cc2)S(C)(=O)=O)cc1 22332644 ZJYXGMCONPOGRK-MRXNPFEDSA-N 406.504 2.353 0 40 HEAB C[C@@H](NC(=O)CN1CCN(CC(=O)N2CCCCC2)CC1)c1ccccc1Cl 22931959 RHRAVNNGXQHEOS-QGZVFWFLSA-N 406.958 2.147 0 40 HEAB CCOc1cc2c(cc1CNC(=O)c1ccc3c(c1)[nH]c(=O)c(=O)n3CC)O[C@H](C)C2 24928268 OJQWYCQAEXHBSR-CYBMUJFWSA-N 423.469 2.362 0 40 HEAB CNS(=O)(=O)Cc1ccc(CNC(=O)CSc2ccc(F)cc2F)cc1 30962865 OCWLDJXKDJZPDN-UHFFFAOYSA-N 400.472 2.423 0 40 HEAB O=C(/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1)NCc1ccc2c(c1)OCO2 31729445 PWIHFMVHSWPFGD-ONNFQVAWSA-N 400.456 2.186 0 40 HEAB CCCOc1ccc(C(=O)CCC(=O)NCc2cccc(NS(N)(=O)=O)c2)cc1 32754030 PVRCMWWHCNOCBF-UHFFFAOYSA-N 419.503 2.370 0 40 HEAB COc1ccc(OCCN(C)C(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 32863000 KPBVACKZYXMQJQ-CQSZACIVSA-N 407.492 2.124 0 40 HEAB CC1CCN([C@H](CNC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c2cccs2)CC1 32983110 SITIXVMZQCTNLC-QGZVFWFLSA-N 412.515 2.481 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)N(C)Cc2ccco2)C(C)C)cc1 39211328 RIYVQLNZFAXGAT-IBGZPJMESA-N 422.503 2.093 0 40 HEAB CCN(CC(=O)NCCCOC(C)C)S(=O)(=O)c1ccc(Br)cc1 39985364 NOKCIZQPLZFKJM-UHFFFAOYSA-N 421.357 2.391 0 40 HEAB COC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(OC)cc1 41157424 QNAKSWKKKBLIRS-SJORKVTESA-N 410.536 2.251 0 40 HEAB CN1CCCN(c2ccc(NC(=O)NCc3cccnc3-n3cncn3)cc2F)CC1 58201365 BXGRIVFHWXLUDE-UHFFFAOYSA-N 424.484 2.265 0 40 HEAB CCNC(=O)NC(C)(C)C(=O)N(C)CC(=O)Nc1ccc(Br)cc1C 72282040 ZQKKACQIMKSXOA-UHFFFAOYSA-N 413.316 2.252 0 40 HEAB COC(=O)c1nc(NC(=O)[C@@H](C)n2nnc3ccccc3c2=O)sc1C(C)C 95474836 MXSXBPHRXFNYMD-SNVBAGLBSA-N 401.448 2.358 0 40 HEAB CCOc1ccc(C(=O)NCC(=O)OCc2ccnc(N(C)C)c2)cc1OCC 95942959 HXHOFLRRVAGRPT-UHFFFAOYSA-N 401.463 2.418 0 40 HEAB COc1ncccc1C1(O)C[C@H]2CC[C@H](C1)N2C(=O)c1cccc2c1C(=O)N(C)C2 100172269 MNNAZSSHXWIZEE-HZPDHXFCSA-N 407.470 2.331 0 40 HEAB O=C1[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1cnn(Cc2ccc(Br)cc2)c1 102014806 MLWYJCCOWQZNFG-YHUYYLMFSA-N 402.248 2.361 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc2c(c1)OCCO2 223234452 MTUTXVWFPPODKX-UHFFFAOYSA-N 420.487 2.288 0 40 HEAB Cn1nc(C2CC2)cc1N1CCN(C(=O)c2ccccc2S(=O)(=O)C(F)F)CC1 225570209 XMLTUCGZLFUULM-UHFFFAOYSA-N 424.473 2.256 0 40 HEAB CCn1ccc(NC(=O)[C@]2(C)CCCCN2C(=O)c2ccc3oc(=O)n(C)c3c2)n1 257219898 DISDGWPSEHAEHK-NRFANRHFSA-N 411.462 2.371 0 40 HEAB COCCC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCOCC2)C1 257262587 LMAAPAXVZRMUOC-LPHOPBHVSA-N 424.925 2.221 0 40 HEAB O=C(NCc1cccs1)c1nnc2n1CCN1CCN(Cc3cccs3)C[C@@H]21 306123938 BAZKALLVGPKVST-INIZCTEOSA-N 414.560 2.204 0 40 HEAB COc1ccc(CN2C[C@H]3[C@H](C2)N(C(C)C)S(=O)(=O)c2cccnc2N3C)cc1 306137099 QLLILXHJJLMYCS-OALUTQOASA-N 416.547 2.192 0 40 HEAB CN1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)CC1 408556770 JRUFXXLBZWAWNM-LJQANCHMSA-N 401.532 2.015 0 40 HEAB Cc1c(NC(=O)[C@]2(C)CCC(=O)NC2)ccc(NC(=O)[C@]2(C)CCC(=O)NC2)c1C 552954038 SVJVHJZBEFNMJX-FGZHOGPDSA-N 414.506 2.013 0 40 HEAB CCN(CC)CCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)c(C)c1 575421687 LEAFXLMORDCLDD-SFHVURJKSA-N 416.609 2.213 0 40 HEAB Cc1cnc(Nc2cccc([C@H]3CCCN(S(=O)(=O)N4CCOCC4)C3)n2)s1 585262617 IYIAKHAOBILBBH-HNNXBMFYSA-N 423.564 2.347 0 40 HEAB O=C(NCc1ccco1)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 6590814 OFWCCOFIRCGVMM-UHFFFAOYSA-N 412.427 2.180 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Br)o3)CC2)cc1 6886327 UODJDHULMQOLOU-UHFFFAOYSA-N 413.293 2.497 0 40 HEAB Cc1nc2ncnn2c(C)c1CCC(=O)N1CCC(C(=O)N2CCCCCC2)CC1 6987485 TWCYXOQHFJMLTM-UHFFFAOYSA-N 412.538 2.315 0 40 HEAB O=C(CSc1nnnn1C1CC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 8232170 HTSQQVHRDGASPC-UHFFFAOYSA-N 407.521 2.158 0 40 HEAB Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 8240504 XKAAAMBHTDGQPV-UHFFFAOYSA-N 410.499 2.327 0 40 HEAB Cc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21 9001254 VUXSEYAMUOOCIK-UHFFFAOYSA-N 415.453 2.257 0 40 HEAB CCOC(=O)c1ccc2nc(N[C@](NC(C)=O)(C(=O)OC)C(F)(F)F)sc2c1 9090071 OZAYYZSYGMTCBX-OAHLLOKOSA-N 419.381 2.453 0 40 HEAB CCOC(=O)C1=C(COC(=O)[C@@H](O)c2ccccc2)NC(=O)N[C@H]1c1ccccc1 10031462 XQFODTLCLHKGCA-OALUTQOASA-N 410.426 2.135 0 40 HEAB CCS(=O)(=O)N(CC(=O)NCCCc1ccccc1)c1ccc2c(c1)OCO2 10110355 DGUOUOGVPQYQHS-UHFFFAOYSA-N 404.488 2.320 0 40 HEAB Cc1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1NS(C)(=O)=O 10366194 KOCPIJZFGMONGO-UHFFFAOYSA-N 411.505 2.015 0 40 HEAB COCCCN(C(=O)c1ccc(C)cc1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 12802247 USAHANYTHOIUFF-UHFFFAOYSA-N 402.495 2.075 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)N(C)Cc1ccc(OC)c(OC)c1OC 12948311 DAGMKPBTEWSHEL-UHFFFAOYSA-N 415.489 2.381 0 40 HEAB CCCc1nnc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(OC)cc2)s1 13551788 PBATWDOSFSTUIU-AWEZNQCLSA-N 410.521 2.291 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCCCCOc2ccc(F)cc2)cc1 14197524 WKTIUVAHAGWDIF-OAHLLOKOSA-N 424.494 2.477 0 40 HEAB Cc1ccc(-c2cccc(C[C@]3(C(N)=O)CN(C(=O)[C@H]4CCCO4)CCO3)c2)cc1 19212659 OJBWDLJWLRNDIJ-ZJSXRUAMSA-N 408.498 2.466 0 40 HEAB COCCNC(=O)c1cc([C@H]2CN(C(=O)c3cccnc3)CCO2)nc2ccccc12 19753908 QSNSLBDSNNMVSN-OAQYLSRUSA-N 420.469 2.220 0 40 HEAB Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4c(c3)CCN4C(=O)C3CC3)ccc21 19819478 HALVSVFXGMJVEK-UHFFFAOYSA-N 413.455 2.231 0 40 HEAB Cc1cc(C)cc(N2C(=O)N(CC(=O)N3CCCCCC3)[C@H]3CS(=O)(=O)C[C@H]32)c1 20848511 HXGHXLNWULCGNJ-RBUKOAKNSA-N 419.547 2.114 0 40 HEAB CC(=O)N[C@@H](CC(=O)N1C[C@H](C(=O)N(C)C)Oc2ccccc21)c1ccc(C)cc1 21709955 QNIBZJUXLBAMFJ-GHTZIAJQSA-N 409.486 2.445 0 40 HEAB CN1CCN(c2ccc(CNC(=O)c3ccc(OCC(F)(F)F)nc3)cn2)CC1 25139757 QFPONRWDJLINEX-UHFFFAOYSA-N 409.412 2.100 0 40 HEAB CNS(=O)(=O)Cc1ccc(CNC(=O)NCC2(N(C)C)CCCCCC2)cc1 26252135 AWZMGLBLDVTXSP-UHFFFAOYSA-N 410.584 2.190 0 40 HEAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)NCc1cccnc1N1CCOCC1 26386067 USTCVBGANUGIPD-KRWDZBQOSA-N 421.505 2.402 0 40 HEAB COc1ccc([C@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1OC 30866509 RVDNVCVJVBUDQX-ORAYPTAESA-N 420.487 2.108 0 40 HEAB CCn1c(SCC(=O)N2CCN(C[C@@H]3CCCO3)CC2)nnc1-c1cccs1 32987893 XKMOUPXPOUAVBB-HNNXBMFYSA-N 421.592 2.442 0 40 HEAB CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1 36068175 PKZXCYFJRRBEBL-SFQUDFHCSA-N 406.398 2.396 0 40 HEAB CC(C)n1cc2c(C(F)(F)F)cc(=O)n(CCC(=O)NC[C@@H]3CCCO3)c2n1 36621565 LMBKDUKRWZIQHY-LBPRGKRZSA-N 400.401 2.483 0 40 HEAB COc1cc2c(cc1OC)N(CN1CCC(NC(=O)c3ccccc3)CC1)C(=O)C2=O 40118719 VMAQGVBGDGWSCG-UHFFFAOYSA-N 423.469 2.085 0 40 HEAB CCCCNC(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O 57504159 MIANPMQJQIDBAI-UHFFFAOYSA-N 410.409 2.268 0 40 HEAB CN(C(=O)CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1)C1CCCCC1 57520214 XSIPJSZZYKGDJS-UHFFFAOYSA-N 414.535 2.438 0 40 HEAB O=C(CCn1ccc2ccc(Cl)cc21)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 72404097 RKTKOWOXUTZYPG-KRWDZBQOSA-N 409.939 2.016 0 40 HEAB O=C(C[C@@H](CN1CCN(c2ccccn2)CC1)C(=O)O)Nc1cccc2ncccc12 72404725 XNRFWVHGJIVMME-KRWDZBQOSA-N 419.485 2.481 0 40 HEAB CN(CCCC(=O)O)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 95969621 BCIWDPQNYLYLRU-CYBMUJFWSA-N 402.900 2.064 0 40 HEAB CC(C)(C)OC(=O)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccccc2)C3)CC1 98212969 YARPJKWYGPSMSD-QGZVFWFLSA-N 413.478 2.243 0 40 HEAB COc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]12 101410472 JLPLDXBIQJGJAB-CPUCHLNUSA-N 408.435 2.173 0 40 HEAB CC(C)NC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O 223911032 CXQHNLFPLPZHHQ-UHFFFAOYSA-N 421.494 2.364 0 40 HEAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CC(=O)Nc2ccccc21 224555285 ORJZWDRYGOCWPC-SFHVURJKSA-N 417.487 2.225 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)NC[C@](O)(c3ccsc3)c3ccco3)cc21 253472452 MNHJNPRXCAKWCU-SFHVURJKSA-N 420.468 2.000 0 40 HEAB CN(C)C(=O)c1cnn2c([C@H]3CCN(C(=O)Cc4c[nH]c5ccccc45)C3)ccnc12 257277685 NYZQPQQNVQNJDZ-HNNXBMFYSA-N 416.485 2.471 0 40 HEAB COc1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1CN1CCOCC1 257291586 QHQBVIONTQKLAF-UHFFFAOYSA-N 424.906 2.300 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)NCC(=O)N(C)[C@H](C)c2sc(C)nc2C)cc1 517368282 SSOMTYKKVYUYAL-GFCCVEGCSA-N 409.533 2.460 0 40 HEAB O=C(Nc1ccc(F)cc1)N1CCN2C(=O)OC3(CCN(C(=O)C4CC4)CC3)[C@H]2C1 1549162353 ULOOSPFCFKUSLU-QGZVFWFLSA-N 416.453 2.265 0 40 HEAB Cn1c(C(=O)NCc2cccs2)nc2c1CCN(C(=O)CCc1ccc[nH]1)CC2 1565555482 BGSOZLSDMQAJJG-UHFFFAOYSA-N 411.531 2.300 0 40 HEAB CCOc1ccc(C(=O)N2C[C@@H]3CN(c4ccc5nnc(CC)n5n4)C[C@H]3C2)cc1 1888921679 UFTQVZSXCZXSMO-IRXDYDNUSA-N 406.490 2.294 0 40 HEAB Cc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cnccn3)n2)cc1 1372784 KYIGLLWYCALDML-UHFFFAOYSA-N 414.429 2.330 0 40 HEAB CC(C)NC(=O)NC(=O)COC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1 4371965 MDKFWPITICBEDE-GOSISDBHSA-N 411.458 2.325 0 40 HEAB COc1ccc(N2C[C@H](NC(=O)NCCc3ccc(OC)c(OC)c3)CC2=O)cc1 4373519 JXAVJTJBAYRSQK-MRXNPFEDSA-N 413.474 2.360 0 40 HEAB CC(=O)[C@@H](C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl 4807728 DNGBVTQUZSUSGY-LLVKDONJSA-N 406.895 2.205 0 40 HEAB COCCCN1C(=O)[C@@H]2[C@@H](CC(C)C)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 5345814 KYZBMKUVKDJACM-PTDBIEIZSA-N 419.909 2.143 0 40 HEAB CCNC(=O)NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1C[C@@H]1CCCO1 6056153 KBMWMDQWUVICTA-HNNXBMFYSA-N 419.507 2.071 0 40 HEAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(O)cc2)c2c([nH]c(=O)[nH]c2=O)N1 6395255 AUMMIYCJFNKJMU-KRWDZBQOSA-N 405.410 2.344 0 40 HEAB COC(=O)c1ccc(COC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 6453151 UTPGWGVXLMMXRH-MRXNPFEDSA-N 411.410 2.341 0 40 HEAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O)c1cccs1 6589490 DVNHAKHOHZUUOL-WYRIXSBYSA-N 401.444 2.121 0 40 HEAB CC(C)CC(=O)Nc1ccc(C(=O)CN2C(=O)C(=O)N(Cc3ccco3)C2=O)cc1 6906636 OJJVLJNGWNNDJN-UHFFFAOYSA-N 411.414 2.438 0 40 HEAB C[C@@H](c1ccccc1)N1CCN(C(=O)CN2CCN(c3ccccc3O)CC2)CC1 7349243 UIDCMQDULHCGJM-FQEVSTJZSA-N 408.546 2.420 0 40 HEAB COc1ccc(C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC 8285007 RNEAXGKTDMQKAA-UHFFFAOYSA-N 413.474 2.251 0 40 HEAB CCOCCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2cccc(C)c2)c(=O)n1C 8724920 JVEFRQJYCKPUJI-MRXNPFEDSA-N 424.505 2.047 0 40 HEAB Cc1cccc(N2N=C(C(=O)O[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CCC2=O)c1 8748735 CTQDHFWMLVCYCN-AWEZNQCLSA-N 422.441 2.147 0 40 HEAB O=C(CNC(=O)c1ccc(Br)o1)Nc1cccc(C(=O)NC2CC2)c1 8777461 YCMMABYZMLJWQP-UHFFFAOYSA-N 406.236 2.303 0 40 HEAB O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(c2nnnn2-c2ccccc2)CC1 9126203 IMNALPCPRZAAPD-UHFFFAOYSA-N 424.530 2.052 0 40 HEAB O=C([C@H]1CN(C(=O)/C=C/c2nc3ccccc3o2)c2ccccc2O1)N1CCOCC1 9534042 ZNEMPYIQPNRWKQ-SQUSKLHYSA-N 419.437 2.494 0 40 HEAB Cc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)o1 9634352 GCYVTSITCYHPFR-UHFFFAOYSA-N 418.397 2.436 0 40 HEAB NC(=O)c1ccc(N2CCCC2)c(NC(=O)CCNC(=O)NCc2ccccc2)c1 9906049 VNXILTZBGTYMJV-UHFFFAOYSA-N 409.490 2.214 0 40 HEAB COc1ccc(-c2nc3n(n2)[C@H](C(=O)Nc2cc(OC)cc(OC)c2)CC(=O)N3)cc1 10153480 KZEBLTWGNHBZGM-KRWDZBQOSA-N 423.429 2.493 0 40 HEAB CC1=NN(C(C)C)c2nc3c(c(=O)n(Cc4cccc(Cl)c4)c(=O)n3C)n2C1 10366685 WWYFGEOQOSDNAW-UHFFFAOYSA-N 400.870 2.203 0 40 HEAB CCOc1ccccc1NS(=O)(=O)c1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1 11858195 JOIYTYVLDIHEDE-ZDUSSCGKSA-N 424.500 2.199 0 40 HEAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)N1c2ccccc2C[C@H]1C 11904169 PYHZDVFHZYQMTO-CQSZACIVSA-N 420.512 2.201 0 40 HEAB COc1ccc([C@@H](NC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c2nccn2C)cc1 12558993 ASMYZWATWWHJMQ-WSTZPKSXSA-N 424.501 2.200 0 40 HEAB Cc1noc(C)c1S(=O)(=O)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 12650554 OALYRSBESZPJDD-UHFFFAOYSA-N 405.432 2.311 0 40 HEAB COc1ccc(-c2ccc(=O)n(CCCNS(=O)(=O)c3ccc(F)cc3)n2)cc1 13798492 SRENPKFSXINLET-UHFFFAOYSA-N 417.462 2.427 0 40 HEAB COc1cccc(C(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)c1OC 17012512 JVKXOAGYQDYCNU-UHFFFAOYSA-N 411.506 2.365 0 40 HEAB O=S(=O)(c1cccc2nsnc12)N1CCC(c2nnc3ccccn23)CC1 19096641 KYILHWUMSZIREN-UHFFFAOYSA-N 400.489 2.302 0 40 HEAB CCC(CC)C(=O)N1CCC[C@H](N2C(=O)NC3(CCN(CC(C)C)CC3)C2=O)C1 19699723 VRURCDRRHMUZRC-SFHVURJKSA-N 406.571 2.456 0 40 HEAB Cc1nc([C@H]2CCCN2C(=O)c2cnn(C)c2)ncc1C(=O)NCc1ccccc1 19753816 FBRLORFDSURRLF-LJQANCHMSA-N 404.474 2.426 0 40 HEAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)N4CCN(CCO)CC4)c(C)c32)c1C 20647341 HZFHTDWVCAJYDR-UHFFFAOYSA-N 412.486 2.452 0 40 HEAB O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)c1c[nH]c(C(=O)N2CCCC2)c1 22810964 ATOAWGOIPNQLGP-UHFFFAOYSA-N 422.529 2.186 0 40 HEAB CN(C)[C@H](CNC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1ccsc1 25330769 PFXWOFPTQXRQCR-GOSISDBHSA-N 407.561 2.493 0 40 HEAB CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccc2oc(=O)ccc2c1 25672156 TUJICLMXLKFAJA-UHFFFAOYSA-N 406.485 2.182 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)NCCNC(=O)C(C)C 28211640 LOIQPBGCIVAYFI-MRXNPFEDSA-N 409.552 2.060 0 40 HEAB CCN(C(=O)Cc1cc(OC)c(OC)cc1Br)[C@H]1CCS(=O)(=O)C1 32740762 OMHBZPQGJJBJHK-LBPRGKRZSA-N 420.325 2.044 0 40 HEAB Cc1cccc(C(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 32771392 ANLSKOPDXOOTNL-UHFFFAOYSA-N 416.499 2.303 0 40 HEAB COc1ccc([C@H](NC(=O)[C@H]2CCCN(c3cnccn3)C2)c2nccn2C)cc1 32777821 JMCFZAFAILXYKC-PXNSSMCTSA-N 406.490 2.341 0 40 HEAB O=C(N1CCCCC1)N1CCN(C(=O)[C@@]23CCC(=O)N2c2ccccc2S3)CC1 32904599 ZSNPQNCJKPAXCM-NRFANRHFSA-N 414.531 2.366 0 40 HEAB COc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(Cc5ccco5)C(=O)[C@H]24)O3)cc(OC)c1 37641247 NVHODPDGIAIPHZ-NXWNEQKCSA-N 410.426 2.218 0 40 HEAB NC(=O)c1c(SCC(=O)Nc2ccc(F)cc2F)sc2c(O)cc(=O)[nH]c12 40287866 DRXNUFQUCOFIHN-UHFFFAOYSA-N 411.411 2.403 0 40 HEAB O=C(CS(=O)(=O)Cc1ccc(Br)cc1)Nc1ccc2c(c1)C(=O)NC2 58748707 CENHVKGJHUCVBT-UHFFFAOYSA-N 423.288 2.246 0 40 HEAB O=C1CN(CCc2ccc(Cl)cc2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 63385086 LJHMLFRYOPXKHA-OALUTQOASA-N 404.919 2.397 0 40 HEAB Cc1ccccc1N(CC(=O)NCc1nc(-c2cccs2)no1)S(C)(=O)=O 65778466 CHGQOJNBGSNCHJ-UHFFFAOYSA-N 406.489 2.189 0 40 HEAB Cc1cc(Nc2cccc(C3CCN(S(=O)(=O)c4cn(C)cn4)CC3)n2)no1 72376187 YPHBLRUMCLGQAH-UHFFFAOYSA-N 402.480 2.423 0 40 HEAB COC(=O)C1(O)CCN(C(=O)[C@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)CC1 95455963 OAWNKBYLSMIDGA-GOSISDBHSA-N 418.534 2.265 0 40 HEAB CCN1C[C@@]2(CC1=O)CN(C(=O)Nc1ccccc1)CCN(C(=O)NC(C)C)C2 96143508 WGVZHURUXDWHJW-OAQYLSRUSA-N 401.511 2.193 0 40 HEAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)N[C@H](C)c3ccccc3)cc2C1=O 104505458 YABYZRNBVSIKMY-OAHLLOKOSA-N 424.453 2.353 0 40 HEAB NC(=O)[C@H]1CC(C(=O)NC[C@@H]2CCCCN2Cc2ccccc2)=NN1c1ccccc1 109050143 ZEHBMWWUZJHNST-RBBKRZOGSA-N 419.529 2.278 0 40 HEAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1 114996090 TZLFFZXRJPSYQB-UHFFFAOYSA-N 424.409 2.312 0 40 HEAB Cn1cc([C@@H](C(=O)O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2ccc(C(=O)O)cc21 217544480 SZRRBJHRSLLJNV-CGSMKXTHSA-N 421.453 2.283 0 40 HEAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCCN2CCCCC2)s1 223222327 QCRILOZEOWFOFB-UHFFFAOYSA-N 423.564 2.253 0 40 HEAB COc1ccc(OCCNC(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1 223626469 UDPJPLWVOCRHDR-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB Cc1ccc(C)c(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 224025955 IQYICLBHCFYILY-HXUWFJFHSA-N 418.515 2.334 0 40 HEAB CCN1CCN(C(=O)[C@H]2C[C@H]3CC[C@H]2C[C@@]32NC(=O)c3ccc(OC)cc3O2)CC1 247958659 PMZKIISTLZKPTQ-KOCGSJPCSA-N 413.518 2.114 0 40 HEAB CNC(=O)[C@@]1(c2ccccn2)CCCN(CC(=O)Nc2ccc(OC(F)F)cc2)C1 257332046 XVMVJGFHDOTFRL-NRFANRHFSA-N 418.444 2.401 0 40 HEAB Cc1ccc(-c2nnc3n(c2=O)CCC32CCN(C(=O)c3cc(C)no3)CC2)cc1 306137323 QSWWQGJRPAEIFV-UHFFFAOYSA-N 405.458 2.488 0 40 HEAB C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCCCn1ccnc1 408591110 IWCKHRVIQOWRLS-LLVKDONJSA-N 405.307 2.063 0 40 HEAB O=C(Nc1ccccc1Br)C1CCN(C(=O)CN2CCCNC2=O)CC1 523854142 BMBCSALMXNWMHY-UHFFFAOYSA-N 423.311 2.042 0 40 HEAB Cc1c(C(=O)N2CC3(C2)CN(C)[C@@H](C(=O)NC2CCCC2)CO3)oc2ccccc12 575406635 ZLXMXANVXLOWBD-GOSISDBHSA-N 411.502 2.325 0 40 HEAB O=C(Nc1ccccn1)[C@H]1CCCN(C(=O)[C@@H]2CC(=O)N(c3cccc(F)c3)C2)C1 1148333382 BAZFTRZKMDOYOA-JKSUJKDBSA-N 410.449 2.451 0 40 HEAB CCn1cc(S(=O)(=O)N2C[C@H]3CCC[C@@]3(COc3ncnc(C)c3C)C2)nc1C 1888901114 PBOKUZNEUXBAHJ-XLIONFOSSA-N 419.551 2.488 0 40 HEAB COc1cc([C@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 689799 YVCVYCSAAZQOJI-OZOSWLFCSA-N 400.383 2.106 0 40 HEAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)Nc1ccc2c(c1)OCCO2 2664049 HIHXOWJLCXLIKK-QGZVFWFLSA-N 420.425 2.041 0 40 HEAB CC(=O)Nc1sc2c(c1C(=O)OCC(=O)NC(=O)NCc1ccco1)CCCC2 3395722 KRAZJGFNQDFVSV-UHFFFAOYSA-N 419.459 2.361 0 40 HEAB CC(=O)[C@H](C)n1c(=O)c2c(nc3n(CCc4ccccc4)c(C)c(C)n23)n(C)c1=O 4912212 GNHICBDHCMEMHH-HNNXBMFYSA-N 407.474 2.159 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2nc3nc(C)cc(C)n3n2)c1C 5021384 OMNPLCBNOBQPBX-CYBMUJFWSA-N 413.434 2.291 0 40 HEAB COc1cc(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2N)cc(OC)c1 5081515 IUZDYYXZQCZSRA-UHFFFAOYSA-N 415.475 2.416 0 40 HEAB O=C(CCNC(=O)c1ccco1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 5635836 UVANMTCGOWZTPV-UHFFFAOYSA-N 405.476 2.213 0 40 HEAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCCOc1ccccc1F 6127742 JZJBPARPHDFNAN-UHFFFAOYSA-N 408.451 2.167 0 40 HEAB COc1ccc(CCNC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1OC 6767084 LDHJEDRDMUZNJO-UHFFFAOYSA-N 418.515 2.389 0 40 HEAB biogenic O=c1cc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)nc2sccn12 8401729 LVEOAYMANYABBD-UHFFFAOYSA-N 408.530 2.228 0 40 HEAB COC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(OC)cc2)cc1 8412145 FNFANPKFDNRKOH-UHFFFAOYSA-N 414.414 2.382 0 40 HEAB CCCNC(=O)CN1C(=O)NC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C1=O 8473821 CBYPOBWXQMDHFF-UHFFFAOYSA-N 411.458 2.025 0 40 HEAB COc1ccccc1NC(=O)[C@H](C)N(C)CC(=O)N1CCN(Cc2ccccc2)CC1 8729057 RQFBDKMEPNBJEF-IBGZPJMESA-N 424.545 2.298 0 40 HEAB COc1cc(C)c(C)cc1S(=O)(=O)NCCn1nc(-c2ccco2)ccc1=O 8954738 SNZKCHLEQTXQRW-UHFFFAOYSA-N 403.460 2.107 0 40 HEAB O=C(Nc1nc2c(s1)CC[C@H]2C(=O)NC[C@@H]1CCCO1)c1ccc2c(c1)OCO2 9132448 SSOOIGHICHTCQX-QWHCGFSZSA-N 415.471 2.449 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3ccccc3)CC2)cc1 9676716 GTBFHEIKSBFSIS-UHFFFAOYSA-N 404.488 2.044 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@H](c2ccccc2OC)n2nnnc2N1 10231868 GYFQUGCKHPIRQB-SFHVURJKSA-N 421.413 2.015 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)Cn3cnc4sccc4c3=O)CC2)c(F)c1 11006543 OPNMTMQLVSHPDS-UHFFFAOYSA-N 414.462 2.149 0 40 HEAB C[S@](=O)CCNC(=O)C1(Cc2cc(-c3ccc(F)cc3F)no2)CCOCC1 12365659 XHKKRPHXWQSNSB-MUUNZHRXSA-N 412.458 2.454 0 40 HEAB CCN(Cc1ccc2c(c1)OCO2)C(=O)C1CCN(c2ccc3nncn3n2)CC1 12933748 QTJLHRSYDNGRRM-UHFFFAOYSA-N 408.462 2.118 0 40 HEAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 12933758 IOQJRQISHQONJM-DOTOQJQBSA-N 414.483 2.453 0 40 HEAB COc1ccc(-n2nc(C(=O)N3CCC(C(N)=O)CC3)nc2-c2ccccc2)cc1 13568901 IQIZEFDVGXDFFT-UHFFFAOYSA-N 405.458 2.280 0 40 HEAB Cc1cc2oc(=O)cc(COC(=O)C3CCN(S(C)(=O)=O)CC3)c2cc1Cl 14172150 LKBPFEQQNLOLLF-UHFFFAOYSA-N 413.879 2.470 0 40 HEAB O=C1NC2(CCCC2)C(=O)N1CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1 14230772 TUIVTTQTHKRBPP-UHFFFAOYSA-N 411.428 2.435 0 40 HEAB O=C(CCc1nc(-c2ccc(F)cc2)no1)NN1C(=O)NC2(CCCCC2)C1=O 15513232 SKEKSOJSJWZEOW-UHFFFAOYSA-N 401.398 2.094 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)cc1OC 16083636 FLGGQVBRJQJIAN-UHFFFAOYSA-N 418.393 2.380 0 40 HEAB Nc1nnc2nc(CC(=O)c3ccc(F)cc3)c(CC(=O)c3ccc(F)cc3)nn12 16942772 JTBFOVPNRAOQNH-UHFFFAOYSA-N 408.368 2.231 0 40 HEAB Cc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)n1 17052500 ZPUUAYKBOCDRSQ-UHFFFAOYSA-N 408.550 2.116 0 40 HEAB CNC(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CN(C(=O)c2ccncc2)CCO1 19591887 IBELVXMYVZZZLV-DEOSSOPVSA-N 416.481 2.344 0 40 HEAB CO[C@@H]1CCC[C@@H](C(=O)N2C[C@@H](c3ccc(F)c(F)c3)[C@@]3(COCCC(=O)N3)C2)C1 19592635 JEJJMJMZMVRTLV-FSNCLGKMSA-N 422.472 2.371 0 40 HEAB COCc1ccc(OC)c(CN2CCC[C@@H](Cn3nnc(-c4cnccn4)n3)C2)c1 19594353 TVFFWCCRRHWGKZ-QGZVFWFLSA-N 409.494 2.197 0 40 HEAB COc1cccc(OC)c1C(=O)N1CCN(C(=O)c2cn3cccc(C)c3n2)CC1 19660418 LSOFACIMRKQDCJ-UHFFFAOYSA-N 408.458 2.258 0 40 HEAB COCCN1C[C@@H](c2cc(N(C)C)nc(C3CCN(CC4CC4)CC3)n2)CC1=O 19697401 SZCAVPAVABATNR-SFHVURJKSA-N 401.555 2.094 0 40 HEAB CNc1nc(C2CCNCC2)nc2c1CCN(S(=O)(=O)c1ccccc1Cl)C2 19752465 KWYGGCZOJALFJH-UHFFFAOYSA-N 421.954 2.386 0 40 HEAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@H]1c1ccc(F)cc1 20674728 MXCAJKXVLWKSTG-PMACEKPBSA-N 424.476 2.354 0 40 HEAB NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccc(Cl)cc2)n1)C(=O)O 20745424 GNCPQMYVOVHXGA-CYBMUJFWSA-N 410.883 2.024 0 40 HEAB COc1ccc(C)cc1N1C[C@H](C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC1=O 24029785 NMOYGQWHQPPKEI-MRXNPFEDSA-N 417.506 2.436 0 40 HEAB COc1cccc(CNC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)c1 26111004 BRTADWQWFSORQA-QHCPKHFHSA-N 407.470 2.267 0 40 HEAB COc1cc(OC)cc(C(=O)NCC(=O)NC[C@@H](c2ccco2)N2CCCCC2)c1 33024220 NJVOVHGJQSMAFD-IBGZPJMESA-N 415.490 2.370 0 40 HEAB COc1ccccc1CNC(=O)CCn1nc(-c2ccc3c(c2)OCO3)ccc1=O 41253837 FFXCORBHZPYCHG-UHFFFAOYSA-N 407.426 2.354 0 40 HEAB COc1cc(NC(=O)CN2CCN(C3=NC[C@@H](C)S3)CC2)c(OC)cc1Cl 72312011 JHPOUROYUCIDGF-GFCCVEGCSA-N 412.943 2.405 0 40 HEAB CC(C)n1nccc1C(=O)N1CCC[C@H]([C@@H]2Nc3ccccc3S(=O)(=O)N2)C1 72342593 WUSQDKSZISRWJE-KBXCAEBGSA-N 403.508 2.046 0 40 HEAB CCCN1C(=O)[C@]2(Nc3ccccc3C(=O)N2CCN2CCOCC2)c2ccccc21 72448809 OYBMVUZREGYHQY-DEOSSOPVSA-N 420.513 2.496 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cnn2c1OCCC2 90583820 HOVIQYYYONGQSA-UHFFFAOYSA-N 405.461 2.175 0 40 HEAB CCS(=O)(=O)Nc1cc(OC)ccc1S(=O)(=O)N(C1CC1)[C@H](C)C1CC1 95445227 QOBWYTAAOXKNJX-GFCCVEGCSA-N 402.538 2.408 0 40 HEAB COCc1cc(=O)c(O)c([C@@H](CC(=O)OC)c2cc3ccc(OC)cc3[nH]c2=O)o1 96113867 WTIHYUQCSXBXHB-AWEZNQCLSA-N 415.398 2.037 0 40 HEAB biogenic CCc1cnc(N2CCC3(CC2)O[C@@H](C(=O)N2CCCCC2)Cn2ccnc23)nc1 96144795 SUEVAFWGESUDLG-GOSISDBHSA-N 410.522 2.143 0 40 HEAB CO[C@H]1CC[C@H](C(=O)N2CCC[C@@H](C3=Nc4ccccc4S(=O)(=O)N3)C2)CC1 100221440 KGHYGFVOYMMORH-OAGGEKHMSA-N 405.520 2.452 0 40 HEAB COc1ccc([C@H](NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c2nccn2C)cc1 102264000 ASMYZWATWWHJMQ-BJLQDIEVSA-N 424.501 2.200 0 40 HEAB COC(=O)CN(c1ccccc1C(=O)OC)S(=O)(=O)c1ccc(OC)c(C)c1 224639307 BLTMAGQUWFPQJR-UHFFFAOYSA-N 407.444 2.159 0 40 HEAB Cn1c(=O)sc2cc(S(=O)(=O)NCCCN3CCc4ccccc43)ccc21 225680502 DRVJUARVDYYBJA-UHFFFAOYSA-N 403.529 2.331 0 40 HEAB Cc1nc([C@H]2CCN(C(=O)[C@@H]3CCCO3)C2)nc(C)c1CC(=O)NC1CCCC1 257241402 HXYGHCTZDHSXJP-LPHOPBHVSA-N 400.523 2.190 0 40 HEAB Cc1nc([C@H]2CCCN(C(=O)Cc3cccnc3)C2)nc(C)c1CC(=O)NC1CC1 257245065 INYVCGGFIPTWJF-SFHVURJKSA-N 407.518 2.258 0 40 HEAB CCCN1CCN(C(=O)CNC(C)=O)C[C@H](Cc2ccccc2-c2cccnc2)C1=O 257309500 UBEKCOANWYVJCM-NRFANRHFSA-N 422.529 2.124 0 40 HEAB CSCC[C@@H](N)C(=O)N1CCC2(CC1)CO[C@]1(C)CC[C@H](O)C(C)(C)O[C@H]1C2 257339714 ZCWUGYPCZIZBAV-NHAYFPRASA-N 414.612 2.173 0 40 HEAB CC(C)NC(=O)C1=NO[C@]2(C1)CN(C(=O)C1CCC1)CC[C@@H]2NCc1ccccc1 306132119 KZEKREXTPHJBTB-NZQKXSOJSA-N 412.534 2.217 0 40 HEAB COc1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2cc(C)ccc2OC)c(OC)c1 408556464 CVDARCCUZVNLCM-ZDUSSCGKSA-N 408.476 2.326 0 40 HEAB C[C@H](C(=O)OCC(=O)Nc1cccc(Cl)c1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408655666 IBJJEWNOAFIWIV-PRNVEUERSA-N 404.850 2.241 0 40 HEAB C[C@H]1CN(C(=O)c2c[nH]nc2[C@H]2CCN(C(=O)Cc3ccc(F)cc3)C2)C[C@@H](C)O1 409412808 JDFHYXHPLZVVHQ-UXLLHSPISA-N 414.481 2.357 0 40 HEAB CN(C)Cc1cccc(CNC(=O)C(=O)N2CC[C@@H](n3ncc4ccccc43)C2)c1 582681296 VXBQHZASGVYVCH-HXUWFJFHSA-N 405.502 2.188 0 40 HEAB Cc1cc(C)n(-c2cc(N3C[C@H]4CN(Cc5nc(C(C)C)no5)C[C@@H]4C3)ncn2)n1 585617412 XBYBXTCTRAGUGW-IAGOWNOFSA-N 408.510 2.354 0 40 HEAB Cc1cc(N2CCOCC2)nc(N2CCN(c3ncccc3C(F)(F)F)CC2)n1 1889118399 AWRFKGNLBVOVIV-UHFFFAOYSA-N 408.428 2.362 0 40 HEAB Cc1coc2cc3oc(=O)c(CC(=O)N[C@H](CC[S@@](C)=O)C(=O)O)c(C)c3cc12 2120128 VRINVXPZWWHUEC-HOLBHBGLSA-N 419.455 2.037 0 40 HEAB biogenic CCN(C(=O)COc1ccc(Br)cc1C(C)=O)[C@@H]1CCS(=O)(=O)C1 3491307 LOYDCSFJRGBHIE-CYBMUJFWSA-N 418.309 2.066 0 40 HEAB COc1cc(-c2nc3s/c(=C\c4cccs4)c(=O)n3n2)cc(OC)c1OC 3637238 XWTKWFZALSOTKV-ZROIWOOFSA-N 401.469 2.453 0 40 HEAB COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccccc4F)nc32)c(OC)c1 4518774 GZVQZFCOZYGXOC-UHFFFAOYSA-N 409.377 2.031 0 40 HEAB CCOc1ccc2nc(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)[nH]c2c1 5691294 SUIIIYNINFQMKB-UHFFFAOYSA-N 417.491 2.340 0 40 HEAB COCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCc1cccc(F)c1 7453745 ADPFHCNNXUTSIU-JOCHJYFZSA-N 412.417 2.494 0 40 HEAB O=C1N=C(O)/C(=C2\C[C@@H](c3ccc4c(c3)OCO4)NN2)C(=O)N1Cc1ccccc1 9046036 XDHSIQHFKXEIJH-JZYMCLRRSA-N 406.398 2.327 0 40 HEAB CNc1nc(N2CCN(c3ncccn3)CC2)nc2c1C(=O)C[C@H](c1ccco1)C2 9937740 GPBVNULXGLXGFF-CQSZACIVSA-N 405.462 2.141 0 40 HEAB NC(=O)c1ccsc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187234 XWHFJBDPPLCCCP-SECBINFHSA-N 419.937 2.354 0 40 HEAB CCOc1ccc(NC(=O)COc2coc(CSc3nncn3C)cc2=O)cc1 10220364 HMJPUQOOOAXWMX-UHFFFAOYSA-N 416.459 2.477 0 40 HEAB CCOC(=O)c1ccoc1CN1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 12857345 YZLHJIVNADEILO-UHFFFAOYSA-N 414.430 2.241 0 40 HEAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)NCCNC(=O)c1ccc(C)c(F)c1)(C3)C2 13010187 FYYKCBPSGORBEO-WDXRGRCHSA-N 415.509 2.455 0 40 HEAB CCN(CC(=O)Nc1ccccc1C(=O)OC)S(=O)(=O)c1cc(F)ccc1OC 13581226 NVAULWNHJWOUSU-UHFFFAOYSA-N 424.450 2.270 0 40 HEAB Cc1cccc(N2CCN(C(=O)c3ccc(N4C(=O)CCS4(=O)=O)cc3)CC2)c1 15842499 QEVZEGDSNFXZNX-UHFFFAOYSA-N 413.499 2.024 0 40 HEAB CNc1snc(C)c1C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2 16554024 CHUQZBIZGVDBEH-UHFFFAOYSA-N 408.505 2.328 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)cc1 18158576 GJBMAOUADHJTOD-MRXNPFEDSA-N 413.503 2.122 0 40 HEAB CC(=O)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(CN2C(=O)CNC2=O)cc1 18591874 LXOUHVXYCYURBN-AWEZNQCLSA-N 423.425 2.125 0 40 HEAB C[C@@H]1CN(CC(=O)Nc2ccc([C@H]3NC(=O)c4cccnc4N3C)cc2)C[C@@H](C)O1 19497469 FVTSNDUGBJDVKF-SXGZJXTBSA-N 409.490 2.008 0 40 HEAB CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@@H]2CCN(C(=O)c3ccccn3)C2)n1 19694731 KNRWQULHODNOKO-QGZVFWFLSA-N 416.485 2.333 0 40 HEAB N=C(NC1=N[C@@H](CC(=O)Nc2ccc3c(c2)OCCO3)C(O)=N1)Nc1ccccc1 22607370 YSRXAUUSIJMTBT-AWEZNQCLSA-N 408.418 2.118 0 40 HEAB COC[C@@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 22624963 AJDKKCSFXOMLSR-OLZOCXBDSA-N 419.341 2.001 0 40 HEAB CC[C@H]1CCCCN1C(=O)[C@H](C)OC(=O)c1ccccc1CN1C(=O)CNC1=O 23203778 BRYGGMXVTBWWBI-HOCLYGCPSA-N 401.463 2.075 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)NNc2ccc(S(=O)(=O)N3CCCCC3)cn2)c1 24102009 MNRRMKBZDORSOY-UHFFFAOYSA-N 424.548 2.178 0 40 HEAB COc1ccc(CNn2c(C(F)(F)F)nn(CN3CCOCC3)c2=S)cc1 27028476 HNIONGGYHPNMIH-UHFFFAOYSA-N 403.430 2.475 0 40 HEAB O=C(NCCOc1ccc(F)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 29295646 XVSYRALZHVEQHI-CQSZACIVSA-N 412.508 2.483 0 40 HEAB COc1ccc(CN(C)C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1OC 30852917 RFPJVCGJTNTEPM-UHFFFAOYSA-N 410.467 2.268 0 40 HEAB Cc1cc(Br)ccc1SCC(=O)NC1CCN(S(C)(=O)=O)CC1 32770980 ZBLYPJXXHVSLMV-UHFFFAOYSA-N 421.382 2.390 0 40 HEAB O=C(OCCN1CCOCC1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 35131152 AXKFBFHKUPUYQP-RGEXLXHISA-N 424.453 2.062 0 40 HEAB CCN(CC)CCOc1ccccc1CNC(=O)c1cnc2sccn2c1=O 40107642 AUPDWFRGQYHIKH-UHFFFAOYSA-N 400.504 2.407 0 40 HEAB COc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4cccc(Cl)c4)cnc32)c1 40478132 URVQYRRYBGEOCY-UHFFFAOYSA-N 424.848 2.337 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)c2cccn(C)c2=O)cc1 49486672 NPBPMUNWEKAOFU-KRWDZBQOSA-N 417.531 2.057 0 40 HEAB O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCCN(CC(=O)N2CCCC2)CC1 58130840 YELWSGWEWVJSAR-UHFFFAOYSA-N 413.440 2.284 0 40 HEAB Cc1ccc(N2N=C(C(=O)NC[C@@H](c3ccco3)N3CCCCC3)NCC2=O)cc1 58167740 POODIPDNANDYKW-SFHVURJKSA-N 409.490 2.181 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)n1 69649511 CGOAWFDICQBFSJ-UHFFFAOYSA-N 400.460 2.447 0 40 HEAB CCOC(=O)C[C@@H](c1cn[nH]c1-c1ccc(OC)cc1)c1oc(CO)cc(=O)c1O 71284337 SVFDEZMEHUIHEA-HNNXBMFYSA-N 414.414 2.322 0 40 HEAB Cc1nc(C(=O)NCc2ccc(N3CCCN(C)CC3)nc2)nn1-c1ccc(F)cc1 71808663 QXULTHRHYKLHTQ-UHFFFAOYSA-N 423.496 2.182 0 40 HEAB Cc1nc(C)n(CC(=O)N2CC[C@@H](c3cc(CCOc4cccc(F)c4)[nH]n3)C2)n1 72371620 HMUOSHPQULVCAT-MRXNPFEDSA-N 412.469 2.395 0 40 HEAB CC(C)(C)OC(=O)N1CC2(C1)[C@H](NC(=O)OCc1ccccc1)CCS2(=O)=O 95627033 CKWSIHUPIGVVKT-OAHLLOKOSA-N 410.492 2.089 0 40 HEAB CCN1C(=O)C2(CCN(C(=O)N(C)C)CC2)CC12CCN(C(=O)CC(C)C)CC2 96143713 WXKFKHAPSYZWQU-UHFFFAOYSA-N 406.571 2.410 0 40 HEAB COCCN1CC2(CCN(C(=O)Nc3ccc(C)cc3)CC2)[C@@]2(CCN(C)C2=O)C1 96144264 VSLAMWAFRAMUQS-QHCPKHFHSA-N 414.550 2.420 0 40 HEAB COc1cccc(C(=O)N2CCc3nc(N4CCOCC4)nc(NC(C)C)c3C2)c1 96254288 SCGCSPFLYNBXQJ-UHFFFAOYSA-N 411.506 2.341 0 40 HEAB O=C(O)CCN1C(=O)[C@H]2Sc3[nH]c(=O)sc3[C@@H](c3ccc(Cl)cc3)[C@H]2C1=O 100864414 FWFUBMTZVJRQNE-LOWVWBTDSA-N 424.887 2.156 0 40 HEAB CC(=O)c1cccc(N(CC(=O)NCCOc2ccc(C)cc2C)S(C)(=O)=O)c1 223878146 UUFRWNFCTBHGNF-UHFFFAOYSA-N 418.515 2.467 0 40 HEAB COc1ccc(S(=O)(=O)NCCOc2ccc(F)cc2)cc1C(=O)NC(C)C 224226458 BNPBJJJRUPVJDG-UHFFFAOYSA-N 410.467 2.330 0 40 HEAB COC(=O)CN(c1cccc(C(=O)OC)c1)S(=O)(=O)c1ccc(OC)c(C)c1 224657394 KXMOMJSZGWFGTB-UHFFFAOYSA-N 407.444 2.159 0 40 HEAB COc1ccc(CCCNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 225562083 QWRUGHLYHUFJET-UHFFFAOYSA-N 418.515 2.079 0 40 HEAB CCOC(=O)Cc1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccccc2)cc1 226053900 MXNKWCBTTQOICK-UHFFFAOYSA-N 404.488 2.442 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC[C@H]1CCCN2CCCC[C@@H]12 229702758 ZVVINHNERSCXLG-HOJAQTOUSA-N 407.580 2.370 0 40 HEAB C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)N[C@H](CN1C(=O)COC1=O)c1ccccc1 238978043 ZYYBTCLBJUNDLD-CZUORRHYSA-N 412.398 2.019 0 40 HEAB CCc1nccn1CC(=O)N1CCC[C@](COc2ccc(F)cc2)(CC(N)=O)C1 257209873 BSFNKCAKXMLMFV-NRFANRHFSA-N 402.470 2.148 0 40 HEAB Cn1ccnc1COc1ccc(CNC[C@@]2(O)CCN(c3ccc(F)cn3)C2)cc1 257244734 IMOXAGOBCXUAEE-QFIPXVFZSA-N 411.481 2.264 0 40 HEAB O=C(c1cc(-c2ccccc2)n[nH]1)N1CCC[C@@]2(CC1)Cc1c(O)nc(O)nc1O2 257315697 VCLJTZJITBMCDU-OAQYLSRUSA-N 407.430 2.278 0 40 HEAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)c2cc[nH]n2)C[C@@H](Oc2cccc(F)c2)[C@@H]1O 257338880 YZGQBPIWCHPDSW-CZYKHXBRSA-N 424.476 2.360 0 40 HEAB O=C(c1c[nH]c2ccccc12)N1CC2(C1)[C@@H](COc1ccccn1)CCS2(=O)=O 306144122 YWOVPPIPXZFQRG-OAHLLOKOSA-N 411.483 2.271 0 40 HEAB COC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 408592775 LSABODSKOCTFIN-CQSZACIVSA-N 408.476 2.026 0 40 HEAB CCO[C@@H](C)c1noc(CN2CCCN(Cc3nc([C@H](C)OCC)no3)CC2)n1 605705125 STSIDZCLWDYAPN-GJZGRUSLSA-N 408.503 2.356 0 40 HEAB CC(=O)N1CCCN(S(C)(=O)=O)CCN(C(=O)CC(C)C)Cc2ccccc21 643563317 PAVACDMJXPYQRV-UHFFFAOYSA-N 409.552 2.080 0 40 HEAB C[C@H](COCC1CCCCC1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F 1178401298 SHXFCMKYSLBHBZ-BSIFCXSSSA-N 420.525 2.432 0 40 HEAB COc1ccc(OC)c2sc(N3CCO[C@@H](C(=O)N4CCSCC4)C3)nc12 1889186290 CHQPEOVJEVIIPS-CQSZACIVSA-N 409.533 2.094 0 40 HEAB CCn1cc(-c2cnc(N(C)C)nc2[C@@H]2CCCN(C(=O)Cn3cccn3)C2)cn1 2037849840 SNMVXUFZCCOEAY-MRXNPFEDSA-N 408.510 2.029 0 40 HEAB O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2 932475 LFVCCKBAFOHJMS-UHFFFAOYSA-N 412.427 2.180 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2ccc3c(c2)OCO3)cc1 1379268 LVGCJRGHPRFRRU-KRWDZBQOSA-N 402.472 2.193 0 40 HEAB COc1ccc([C@H]2NC(=O)N3[C@@H](c4ccc(OC)c(OC)c4)NC(=O)N23)cc1OC 1716092 CAJLUZHJUSFIBR-ROUUACIJSA-N 414.418 2.384 0 40 HEAB O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccccc1C(=O)NC[C@H]1CCCO1 4731665 ROVWTCSCJOUYTI-QGZVFWFLSA-N 416.499 2.149 0 40 HEAB CCOc1ccc(C(C)=O)cc1COC(=O)c1cc(S(N)(=O)=O)ccc1OC 6120753 UXDUADUIRDWXIA-UHFFFAOYSA-N 407.444 2.301 0 40 HEAB CCCn1c(SCC(=O)NCCCN2CCCC2=O)nc2ccccc2c1=O 6636509 FMCSJWXHJDKQQV-UHFFFAOYSA-N 402.520 2.027 0 40 HEAB Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2NCCCN(C)C)cc1 6751851 DDNBKYGNPOXJRR-UHFFFAOYSA-N 417.578 2.051 0 40 HEAB O=C(COc1ccc(-c2nnco2)cc1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 7151087 RIHIGOGYICBAKQ-INIZCTEOSA-N 405.476 2.074 0 40 HEAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C)C[C@H]3COc4ccccc4O3)C2=O)cc1 8502644 ZDVOEKVFLVBZDY-GAJHUEQPSA-N 423.469 2.060 0 40 HEAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2ncn[nH]2)c1 8774751 WZONGYYMJJLQNM-UHFFFAOYSA-N 403.489 2.361 0 40 HEAB O=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)NC[C@@H]1CCCO1 9670574 KCBCXCDOKNFQAS-ZDUSSCGKSA-N 419.894 2.150 0 40 HEAB CCOC(=O)CSC(Nc1ccc(C)c(C)c1)=C1C(=O)N(C)C(=O)N(C)C1=O 9973903 MTAIBSTUYAWQCY-UHFFFAOYSA-N 405.476 2.274 0 40 HEAB COc1ccc(N([C@@H](C)C(=O)NCCCN2CCCC2)S(C)(=O)=O)cc1Cl 10450175 OOMFYXDAWNSQDV-AWEZNQCLSA-N 417.959 2.105 0 40 HEAB CC(C)NS(=O)(=O)Cc1ccccc1CNS(=O)(=O)c1ccc2c(c1)CCC2 10760985 SJQQOQUFWQMBIV-UHFFFAOYSA-N 422.572 2.482 0 40 HEAB COc1ccc(OC)c(NC(=O)CSc2nnc(N3CCOCC3)n2C2CC2)c1 11366551 DZTCYPYSNPZNHI-UHFFFAOYSA-N 419.507 2.198 0 40 HEAB Cc1cc(-c2cc(=O)n(CC(=O)NC[C@H]3COc4ccccc4O3)nc2C(C)C)on1 12186759 PVPBSXNXMIJBFE-HNNXBMFYSA-N 424.457 2.286 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@H](C)c3cccs3)CC2)cc1 13055655 GJGNOIGXYWDTOT-MRXNPFEDSA-N 407.561 2.240 0 40 HEAB COC(=O)c1c(NC(=O)CN2CCN(c3ccccn3)CC2)sc2c1CCC2 14196224 XFHMKYGBYSRCRA-UHFFFAOYSA-N 400.504 2.179 0 40 HEAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cccc4nsnc34)C2=O)cc1 19077978 VAIBQHXNLGMZEP-IBGZPJMESA-N 411.443 2.106 0 40 HEAB O=C(c1cc(C(F)(F)F)[nH]n1)N1CC[C@@H](c2nc(-c3ccncc3)cc(=O)[nH]2)C1 19405557 YBKNKFNRZHDIPD-LLVKDONJSA-N 404.352 2.204 0 40 HEAB COc1cccc(-c2cc(-c3cccnc3)nn2CCNC(=O)CN2CCOCC2)c1 19566606 LASSDFJWRYESJC-UHFFFAOYSA-N 421.501 2.069 0 40 HEAB COc1ccc([C@H](NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)C2CC2)cc1 19659911 QPOIRFVKQZMPDB-LJQANCHMSA-N 400.456 2.107 0 40 HEAB COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3cccc(C)c3C)c2N)c1 20575018 VTQJXFQGGUXJBL-UHFFFAOYSA-N 424.461 2.385 0 40 HEAB CS(=O)(=O)N1CCN(C(=O)COc2ccc(Cl)cc2Cc2ccccc2)CC1 24263271 CFLKSVLDZAREQM-UHFFFAOYSA-N 422.934 2.413 0 40 HEAB C[C@@H]1CCCCN1C(=O)CN1CCN(C(=O)c2cc(Br)ccc2O)CC1 31208704 HWKWEBWMZWRPIC-CQSZACIVSA-N 424.339 2.314 0 40 HEAB COC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN([C@H](C(N)=O)c2ccccc2)CC1 32815210 OYIDBUHVUUHJOZ-RBUKOAKNSA-N 401.894 2.398 0 40 HEAB NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(OCc3ccccn3)c2)cc1 32833751 PCUOXFXTCOYEQZ-UHFFFAOYSA-N 419.484 2.109 0 40 HEAB CCOC(=O)C1=C(C)N=C(SCC(=O)O)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 33634279 HQDCCWXRCFTMMF-MRXNPFEDSA-N 424.475 2.368 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(C(=O)[C@H]3CCCO3)CC2)c(Br)c1 35413530 QUWFFTHBXFMXSN-MRXNPFEDSA-N 410.312 2.019 0 40 HEAB Cc1nn(C(F)F)c(C)c1S(=O)(=O)NCCn1nc(C(F)(F)F)cc1C 36615114 NXIGYARLTICVGN-UHFFFAOYSA-N 401.361 2.397 0 40 HEAB Cc1cc(NC(=O)CSCC(=O)NCc2ccc(N3CCCCC3)nc2)no1 40118873 VAFIQINICPMBIG-UHFFFAOYSA-N 403.508 2.356 0 40 HEAB COC(=O)c1cn([C@@H]2CCCC[C@H]2NS(=O)(=O)c2ccc3c(c2)CCCC3)nn1 40152914 KPNDPNLUCDUKEP-IEBWSBKVSA-N 418.519 2.406 0 40 HEAB Cc1c(C(=O)NCc2ccccc2N2CCOCC2)sc2nc3n(c(=O)c12)CCC3 48303484 NRUKPDARLUCAHH-UHFFFAOYSA-N 424.526 2.479 0 40 HEAB COC(=O)c1ccc(NC(=O)Cn2nc3c(Oc4ccccc4)nccn3c2=O)cc1 49008225 BQCNGSWJDUCIIA-UHFFFAOYSA-N 419.397 2.109 0 40 HEAB COC(=O)c1cn(Cc2ccc(OC)c(F)c2)nc1S(=O)(=O)N1CCCCC1 49402112 PAPPMYVNKLKEPQ-UHFFFAOYSA-N 411.455 2.040 0 40 HEAB CCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2C(=O)NCc2ccco2)C1 58064962 KARPLFRQCWCHPG-HNNXBMFYSA-N 419.503 2.210 0 40 HEAB O=c1oc2ccccc2n1CCN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 58194385 WUYWZBJJWRUAGG-UHFFFAOYSA-N 421.906 2.254 0 40 HEAB CC1(C)[C@H](Cc2cc(CN3CCOCC3)on2)C[C@@H]1NS(=O)(=O)c1ccccc1 67890320 UBOFLSUMSVOKMG-UZLBHIALSA-N 419.547 2.443 0 40 HEAB biogenic,in-vitro CN(C)C[C@H]1COc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)C1CC1 72394861 NHLBVQOKHNKKMB-VXKWHMMOSA-N 421.541 2.475 0 40 HEAB CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(OCC(N)=O)cc1 79190604 ZQWZZZWAKCZION-XLIONFOSSA-N 409.394 2.113 0 40 HEAB biogenic O=S1(=O)CC[C@H](N(Cc2cccnc2)S(=O)(=O)c2ccc(Cl)cc2)C1 95381692 QGUHVTWOYBRDEZ-HNNXBMFYSA-N 400.909 2.113 0 40 HEAB CC(C)C[C@H](C(=O)NC1CCN(C(=O)C(C)C)CC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 95948675 NALRNYAHFGKLHY-CEXWTWQISA-N 417.550 2.116 0 40 HEAB COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCOCC2)c2ccc(F)c(F)c2)o1 96232450 KRVZACMKAINRBJ-AWEZNQCLSA-N 409.385 2.151 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@H]21)Nc1ccc(F)cc1F 101389018 JKJGGBJUVMZTIU-CVEARBPZSA-N 421.310 2.175 0 40 HEAB O=C(O)[C@]1(CO)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 218218553 HPMRDBQAMUUMCI-HLLBOEOZSA-N 411.273 2.452 0 40 HEAB CC[C@H](NC(=O)c1cccc(N(C)S(C)(=O)=O)c1)c1ccc(S(C)(=O)=O)cc1 222423724 QAGDENFDDKXYSW-SFHVURJKSA-N 424.544 2.367 0 40 HEAB O=C(COc1cccc2c1CCCC2)N1CCN(S(=O)(=O)c2ccccc2)CC1 223980821 HONHMRTVZUXXSV-UHFFFAOYSA-N 414.527 2.477 0 40 HEAB O=C(Cc1ccccc1F)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224348957 TUQVLUAVEWDYOT-UHFFFAOYSA-N 406.479 2.348 0 40 HEAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccccc1F)S(C)(=O)=O 225010010 PDMIYHLTMZOHJP-OAHLLOKOSA-N 421.494 2.456 0 40 HEAB CCS(=O)(=O)Nc1ccc(C(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)cc1 225963966 GAGOETAVEPKDGM-QGZVFWFLSA-N 404.444 2.029 0 40 HEAB CC(C)CCCC[C@H](CC(=O)N[C@@H](CO)C(=O)O)OC(=O)C[C@@H](O)CCC(C)C 252517079 ZIMOUPHGHTXJRD-KSZLIROESA-N 417.543 2.254 0 40 HEAB biogenic,in-vitro CS(=O)(=O)N1CCC(N2CCO[C@@H](c3ncc(Cc4ccc(F)cc4)o3)C2)CC1 257262037 LJTPBGMQJKBCAZ-LJQANCHMSA-N 423.510 2.202 0 40 HEAB CCOCCOc1ccc(CN(C)C[C@]2(O)CCCN(c3cnccn3)C2)cc1 257308760 TXZLAFHIWDVSLD-JOCHJYFZSA-N 400.523 2.355 0 40 HEAB COC(=O)c1cn(CCc2c(C(=O)O)[nH]c3ccc(OC)cc23)cc2c(O)nnc1-2 524729679 DLNNVMDTWNBWMG-UHFFFAOYSA-N 410.386 2.306 0 40 HEAB biogenic O=C(NCC1CC1)c1nnc2n1CCCC21CCN(C(=O)C2CC(F)(F)C2)CC1 1565554274 MQXSBOOMFYCKQI-UHFFFAOYSA-N 407.465 2.117 0 40 HEAB Cc1cc(NC(=O)[C@H]2C[C@H](O)CN2C(=O)Cc2ccccc2F)ccc1-n1ccnc1 1628100965 IGBVDRVRCSNCFG-GHTZIAJQSA-N 422.460 2.463 0 40 HEAB COCCN1CCN(C(=O)[C@@H]2CN(CC3CC3)[C@H]3c4cc(F)ccc4OC[C@@H]23)CC1 1772595824 MUSQIXZADONOOP-URVUXULASA-N 417.525 2.008 0 40 HEAB CCc1cc(N2CCN([C@H]3CCN(CC(F)(F)F)C3=O)CC2)nc(SC)n1 1888860352 GWZXROPLUHYQRQ-ZDUSSCGKSA-N 403.474 2.046 0 40 HEAB CN(CC1CCN(S(=O)(=O)c2cnn(C)c2)CC1)c1cc(C(F)(F)F)ccn1 1888869542 RSACLLRLHWKHMD-UHFFFAOYSA-N 417.457 2.371 0 40 HEAB C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(c5ccccn5)CC4)[C@H]3[C@H](O)[C@@]21C 4045018 TYXOONJQIUQGFQ-QPQXOQRGSA-N 411.546 2.489 0 40 HEAB biogenic Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)Cn3nc(C)c(C)c3C)CC2)cc1 4988387 HWTGNEKQDLKPGH-INIZCTEOSA-N 418.563 2.286 0 40 HEAB Cn1c(=O)oc2cc(S(=O)(=O)N(Cc3ccco3)C(=O)c3ccco3)ccc21 5015575 BHRGJAZOHRCVOB-UHFFFAOYSA-N 402.384 2.349 0 40 HEAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3n[nH]c4ccccc34)ccc21 5172002 JRFXFYOKOJFPON-UHFFFAOYSA-N 413.455 2.315 0 40 HEAB COc1ccc(C2=NO[C@@H](CN3C(=O)c4ccccc4S3(=O)=O)C2)cc1OC 5578080 NSSVMUBSVDPCTB-CYBMUJFWSA-N 402.428 2.042 0 40 HEAB COc1cccc(C(=O)NCC(=O)O[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)c1 5889658 QEUYPPJOYVNZFP-KWJFTMPMSA-N 414.502 2.442 0 40 HEAB CC1(C)NC(=O)N(CC(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)C1=O 6378175 ZPWSDVPITKSBTP-UHFFFAOYSA-N 407.511 2.354 0 40 HEAB COC(=O)c1c(NC(=O)C(=O)NCc2cccnc2)sc2c1CC(C)(C)OC2 6672152 YOZZAHOYFBUQSQ-UHFFFAOYSA-N 403.460 2.036 0 40 HEAB CCN1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)CC1 6953345 OEIWUVVTESLTNT-UHFFFAOYSA-N 401.532 2.354 0 40 HEAB COc1cc(C(=O)N(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)ccc1C 7437606 KPHXUXQCFBZCND-QGZVFWFLSA-N 405.520 2.449 0 40 HEAB CN(Cc1c(F)cccc1Cl)C(=O)COC(=O)Cn1cnc2ccccc2c1=O 9119606 AUOGMJJEAXFFJU-UHFFFAOYSA-N 417.824 2.391 0 40 HEAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 9460279 LOTKOAKKZRCDOI-UHFFFAOYSA-N 402.472 2.472 0 40 HEAB CCc1ccccc1Nc1nc(N)nc(CSc2nnnn2C[C@@H]2CCCO2)n1 9468536 YRJFZIJFCNIJJV-ZDUSSCGKSA-N 413.511 2.218 0 40 HEAB C[C@@H](NC(=O)CCNC1=NS(=O)(=O)c2ccccc21)c1ccc(-n2ccnc2)cc1 9468652 OOHBSYKTCYVCCH-OAHLLOKOSA-N 423.498 2.178 0 40 HEAB O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)NC[C@H]1COc2ccccc2O1 9726954 CRUXNFSHJVYLHN-AWEZNQCLSA-N 419.363 2.315 0 40 HEAB CCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(NC(=O)C3CC3)cc2)cc1 10904965 ZGRXWJOHQCQRPN-UHFFFAOYSA-N 401.488 2.263 0 40 HEAB O=C(Nc1nnc([C@@H]2CCCO2)o1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 10971650 RWHVWYUJMVEAHE-HNNXBMFYSA-N 424.454 2.100 0 40 HEAB C[C@H]1CC(=O)c2c(OCC(=O)N3CCN(C(=O)c4ccco4)CC3)ccc(F)c21 12798835 BORDUUPLHAFGKE-ZDUSSCGKSA-N 400.406 2.472 0 40 HEAB Cc1ccc(NC(=O)CNC(=O)N[C@@H]2CCCC[C@H]2C)cc1S(=O)(=O)N(C)C 12930222 VEISQAJGXHITSN-CZUORRHYSA-N 410.540 2.062 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccccc2OC)cc1 13633385 YXECEFKUZJCJNS-UHFFFAOYSA-N 406.504 2.421 0 40 HEAB CCCCc1nn2c(=O)cc(COC(=O)CNC(=O)c3cccc(C)c3)nc2s1 15733913 WYWONQGDRUTLER-UHFFFAOYSA-N 414.487 2.275 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCOc1ccccc1OC 15940372 BRPKJQQQLAPMHP-UHFFFAOYSA-N 408.476 2.362 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccccc3)CC2)c1 18940869 JRDYLCSMXWVFBH-UHFFFAOYSA-N 415.559 2.268 0 40 HEAB CCc1nc(-c2cncnc2[C@@H]2CN(CC(=O)Nc3ccccc3F)CCO2)no1 19693690 YTHZMSOLLUMRSA-INIZCTEOSA-N 412.425 2.240 0 40 HEAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccncc1 20761813 AGGDSGDVZDJODM-AZUAARDMSA-N 405.458 2.246 0 40 HEAB biogenic NC(=O)Cn1c(SCC(=O)Nc2cccc(Br)c2)nnc1C1CC1 23350417 RIIHDNSNKKAASW-UHFFFAOYSA-N 410.297 2.134 0 40 HEAB C[C@H](NC(=O)[C@H]1Oc2ccccc2O[C@H]1C)c1ccc(S(=O)(=O)N(C)C)cc1 55829697 RPECIVXBHLDMFX-NJSLBKSFSA-N 404.488 2.343 0 40 HEAB COc1ccccc1-n1ccn(CC(=O)Nc2ccc(F)c(Cl)c2)c(=O)c1=O 67256340 RGHQDPHNOPEIJL-UHFFFAOYSA-N 403.797 2.439 0 40 HEAB C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2nccs2)n1C 72191991 YQZSZNDARXRRPN-LLVKDONJSA-N 402.505 2.493 0 40 HEAB CCCn1cc(C(=O)N2CCC[C@H]([C@H]3Nc4ccccc4S(=O)(=O)N3)C2)c(C)n1 72342547 JUZUMSMUYTZCOZ-KXBFYZLASA-N 417.535 2.184 0 40 HEAB Cc1ccc(C(=O)NC2CC2)cc1NC(=O)N(C)CC1CCN(C[C@@H](C)O)CC1 95408112 XSXSYQQFNPLHGW-MRXNPFEDSA-N 402.539 2.444 0 40 HEAB CCOc1ccc(C[C@H](CNC(=O)c2ccc(CS(C)(=O)=O)cc2)C(=O)O)cc1 95425275 LREKEHWSEAQCFI-GOSISDBHSA-N 419.499 2.303 0 40 HEAB O=S1(=O)Cc2cnc(NCc3ccccn3)nc2[C@H]2CN(Cc3ccccc3)C[C@H]21 96252103 YVTQPVRDLNCDQH-VQTJNVASSA-N 421.526 2.380 0 40 HEAB O=C1C[C@@H](n2nnn(-c3ccc(OC(F)(F)Cl)cc3)c2=S)[C@@H]2CO[C@@H]1O2 101086472 KMALVPFANQZSFI-ADEWGFFLSA-N 404.782 2.222 0 40 HEAB CC(C)(C)OC(=O)[C@@H](NC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccccc1 101716633 YGQRMYYZAQHXCL-NUJGCVRESA-N 400.475 2.361 0 40 HEAB C[C@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)N[C@@H](C)c1ccccc1 103428485 CNFGEIPSNQUQDT-LAQRGFTBSA-N 400.475 2.361 0 40 HEAB NC[C@@]1(C(=O)O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 218216230 PKBGMVABKUNIEG-ZOBUZTSGSA-N 410.289 2.419 0 40 HEAB Cc1ccc(CN(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 222740137 AERMUABYFDKAGX-INIZCTEOSA-N 418.515 2.405 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)NCCOc2ccc(C)cc2C)Oc2ccccc21 224228205 ZQOROKWPXKBBEL-FQEVSTJZSA-N 418.515 2.416 0 40 HEAB CN(C)c1cnnc(N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1 224314311 BABQVJIOIBMPBC-UHFFFAOYSA-N 416.334 2.360 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)NCc2ccccc2CN2CCCC2)ccc1OC 224781074 LMERMHYNBZDICY-UHFFFAOYSA-N 417.531 2.129 0 40 HEAB CCn1cc(CN2C[C@H](c3cn(C(C)C)cn3)[C@@]3(CCN(CCOC)C3=O)C2)cn1 306131460 KFHHDUKEZGUQSN-DENIHFKCSA-N 414.554 2.145 0 40 HEAB CCOc1cc(/C=C2\SC(=O)N(CC)C2=O)ccc1OCC(=O)N1CCOCC1 409363211 VBUQXMFQPGPJGW-ATVHPVEESA-N 420.487 2.379 0 40 HEAB Cc1cnc(Nc2cccc([C@@H]3CCCN(S(=O)(=O)N4CCOCC4)C3)n2)s1 585262618 IYIAKHAOBILBBH-OAHLLOKOSA-N 423.564 2.347 0 40 HEAB C=CC(=O)Nc1ccc(C(=O)N2C[C@H]3CCCS(=O)(=O)[C@@]3(C(F)(F)F)C2)cc1 1648824766 QUSFATCJBCGCDF-DYVFJYSZSA-N 416.421 2.393 0 40 HEAB Cc1nc2c(c(N3C[C@@H]4CN(c5ncc(Br)cn5)C[C@H]4C3)n1)CCC2 2086968322 IQJCIDCJAZBAOB-CHWSQXEVSA-N 401.312 2.399 0 40 HEAB O=c1ccc(N2CCN(c3ncc(Cl)cn3)CC2)nn1Cc1ccc(F)cc1 2298067714 TVMNZTXWKHJKFX-UHFFFAOYSA-N 400.845 2.201 0 40 HEAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCOCC4)nc3n2)cc1 844946 XGPYITFXUSFDLU-UHFFFAOYSA-N 407.352 2.291 0 40 HEAB CCN(CC(=O)NC(C)(C)C)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N 3295208 XYMSUNHJKXUDMO-UHFFFAOYSA-N 424.958 2.168 0 40 HEAB COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)N3CCC(C)CC3)c2=O)cc1 4905507 HCYMZVNOMNKNMH-UHFFFAOYSA-N 407.470 2.420 0 40 HEAB COCCN/C(Nc1ccccc1)=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O 4916180 RRPSWFANMRTDRQ-MSUUIHNZSA-N 414.849 2.483 0 40 HEAB CC(C)[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N21)C(=O)NCc1ccco1 6658728 UQPBQJMPDLTMSA-FIKGOQFSSA-N 413.499 2.307 0 40 HEAB COc1ccc(CCNS(=O)(=O)NC(=O)c2c(C)[nH]c3ccccc23)cc1OC 6670405 VJEASFZLPXFYNS-UHFFFAOYSA-N 417.487 2.300 0 40 HEAB O=C(c1cc2ccccc2oc1=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 7723202 JDJQAALKPKSEPH-UHFFFAOYSA-N 416.430 2.079 0 40 HEAB COCCN(C(=O)Cc1cccc2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 7724736 ULRRRNYEXGEPCR-UHFFFAOYSA-N 424.501 2.150 0 40 HEAB CCN(CC)CCCn1c(SCC(=O)NCCCOC)nc2ccccc2c1=O 8346122 SDIOBBDEDSRZPO-UHFFFAOYSA-N 420.579 2.373 0 40 HEAB O=c1c2cnc(N3CCN(Cc4ccccc4)CC3)nc2ccn1CCc1c[nH]cn1 9262589 ALZNEGFDHGAHIB-UHFFFAOYSA-N 415.501 2.080 0 40 HEAB Cc1cccc(C(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9569958 NSSMLYSESSDGMK-UHFFFAOYSA-N 405.495 2.016 0 40 HEAB COc1ccccc1OCC(=O)Nn1cnc2c(cnn2-c2ccc(C)cc2)c1=O 10251575 OQJSGXIUUZMGCQ-UHFFFAOYSA-N 405.414 2.048 0 40 HEAB CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc3c(c1)NC(=O)[C@@H](C)O3)OCO2 12417114 BPOXLMQNKZVNII-SNVBAGLBSA-N 404.400 2.138 0 40 HEAB COc1ccc([C@@H](CNC(=O)c2cc(=O)[nH]c3ccccc23)N2CCOCC2)cc1 12809425 AHHNUNYEXKUDQW-OAQYLSRUSA-N 407.470 2.340 0 40 HEAB C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c1ccc(F)cc1 12811916 SHJMBRDVVNKDJS-QLFBSQMISA-N 414.499 2.215 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1 12854047 ADHITDYKHLBFTM-UHFFFAOYSA-N 424.544 2.007 0 40 HEAB CCOc1ccc(C(=O)NCC(=O)NC[C@@H](c2cccs2)N2CCOCC2)cc1 12857532 RTLPAIWIOLCADJ-SFHVURJKSA-N 417.531 2.066 0 40 HEAB CCOC(=O)[C@@H]1CCCN(C(=O)c2cn(CC)c3cc4c(cc3c2=O)OCO4)C1 13686400 LOLHPHBLRBLTMX-CYBMUJFWSA-N 400.431 2.165 0 40 HEAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O 14254495 PPHPYTQSPSZUOJ-AUSIDOKSSA-N 418.453 2.449 0 40 HEAB O=C(Nc1cccc(F)c1)[C@@H]1[C@H]2C=C[C@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@H]13)O2 15905627 WZFTUHXVMMWYQJ-NSAZKJPHSA-N 408.385 2.480 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4[nH]cnc4c3)CC2)cc1 15929962 KAKMXJNYVZZPLB-UHFFFAOYSA-N 414.487 2.108 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)cc1OC 20016125 OHCWMQVOQAKPSF-JTQLQIEISA-N 400.403 2.288 0 40 HEAB CSCC[C@H](NC(=O)[C@H]1COc2ccccc2O1)C(=O)Nc1ncc(C)s1 20724926 NUSBOCWJFVUICE-SWLSCSKDSA-N 407.517 2.468 0 40 HEAB O=C(CCC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)NCc1ccco1 20735120 LUURSRBGTATHQY-UHFFFAOYSA-N 408.458 2.142 0 40 HEAB C[C@H](Sc1nccn1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 20979131 OIBPNFMOFNHRQG-LBPRGKRZSA-N 418.504 2.130 0 40 HEAB COc1ccc(C)cc1N(CC(=O)NCCOc1ccc(C)cc1)S(C)(=O)=O 22336219 HCHLFCROSDTQEB-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB CCOc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c21 22609935 HEKPDUFDBZEUIY-ZDUSSCGKSA-N 411.462 2.223 0 40 HEAB COCCCNC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613284 XWCPMEJJFOEKGF-UHFFFAOYSA-N 406.907 2.174 0 40 HEAB COc1cc([C@@H]2NC(=O)N[C@](O)(c3ccccc3)[C@@H]2C(=O)C(F)(F)F)ccc1O 27753880 YPOSNIYVMPLNED-MPGHIAIKSA-N 410.348 2.348 0 40 HEAB O=C(CNC(=O)[C@@H]1CCCN(c2cnccn2)C1)Nc1ccccc1Br 29837189 JLRNCTQTPTUERH-CYBMUJFWSA-N 418.295 2.210 0 40 HEAB O=C(NCCN1CCOCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 30861019 MGEALWKAKRPXDJ-UHFFFAOYSA-N 423.922 2.203 0 40 HEAB CCc1ccccc1NC(=O)Cn1cccc2c(=O)n(Cc3ccccn3)c(=O)nc1-2 32615406 MLNVWVMNTGRZTN-UHFFFAOYSA-N 415.453 2.154 0 40 HEAB O=C(Cn1cccc2c(=O)n(Cc3cccs3)c(=O)nc1-2)Nc1ccccc1F 32616233 QAUJCIZSMLGLCW-UHFFFAOYSA-N 410.430 2.397 0 40 HEAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)C2CCN(C(=O)NC3CC3)CC2)cc1 32913669 VOLFTDZZFGATCN-OAQYLSRUSA-N 414.550 2.069 0 40 HEAB Cc1noc2nc(-c3cnn(C)c3)cc(C(=O)N3CCN(Cc4ccco4)CC3)c12 36619417 JCFMMNBIQNFQFA-UHFFFAOYSA-N 406.446 2.483 0 40 HEAB C[C@H]1CN(Cc2ccc(C(=O)NCc3ccc(-n4cncn4)nc3)cc2)C[C@H](C)O1 40107051 WAHCPMPVTFIRTO-IRXDYDNUSA-N 406.490 2.202 0 40 HEAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(c3ccccn3)CC2)c2ccc(F)cc21 40288561 QBTWDKPVQBBLQL-HXUWFJFHSA-N 412.421 2.208 0 40 HEAB COC(=O)c1ccc(Cl)c(Cc2noc(C(=O)NCCn3ccc(C)n3)n2)c1 49549404 QSLWIQCYDANVEI-UHFFFAOYSA-N 403.826 2.035 0 40 HEAB C[C@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)NCc1ccccn1 72404762 KKTZBOKRNDWWHG-HNNXBMFYSA-N 401.898 2.272 0 40 HEAB O=C(c1cnn2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 77101312 MZHBBPIRZLHBCA-UHFFFAOYSA-N 410.908 2.196 0 40 HEAB Cn1cc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(SC(F)F)cc3)C2=O)cn1 89914326 JDDACMFPYDRUDV-QGZVFWFLSA-N 409.418 2.141 0 40 HEAB CN1CCc2cc([C@@H](O)CNC(=O)C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc21 96363001 QTPLZSARVOYHDD-KRWDZBQOSA-N 423.391 2.366 0 40 HEAB COc1ccccc1C(=O)N[C@H](C(=O)O[C@H](C)C(=O)N1C[C@@H](C)O[C@H](C)C1)C(C)C 108879748 WUYPDOFCSYACHK-NNFUDEMPSA-N 420.506 2.017 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)NCCCc2ccc(OC)cc2)Oc2ccccc21 218789345 DXHCEQBXHHOHLC-FQEVSTJZSA-N 418.515 2.361 0 40 HEAB C[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1ccc(Cl)cc1)S(C)(=O)=O 225249615 LBOSTLKJRWHLJC-XJKSGUPXSA-N 424.906 2.451 0 40 HEAB CC(C)N1CCc2c(nc3cc([C@@H]4CCCCN4C(=O)[C@H]4CCCO4)nn3c2O)C1 248172755 SYPXEONJZDDMNS-RBUKOAKNSA-N 413.522 2.434 0 40 HEAB CCn1c(CNC(=O)[C@H]2[C@H]3C=C[C@@]4(CN(C5CCCC5)C(=O)[C@H]24)O3)nc2ccccc21 249702190 YYHWMHOGGVXDOB-HBDUWURDSA-N 420.513 2.397 0 40 HEAB Cc1cc(-c2cccc(C(=O)O)c2)nc([C@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 257271682 MZIWHIOILAWSRB-INIZCTEOSA-N 404.492 2.136 0 40 HEAB COc1cccc(N([C@H](C)C(=O)Nc2nnc(SC)s2)S(C)(=O)=O)c1 260769938 TXFMLBBLANMIKP-SECBINFHSA-N 402.523 2.062 0 40 HEAB C[C@H](NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1 408703775 GYBJKHQZMLYBDN-LSDHHAIUSA-N 404.488 2.490 0 40 HEAB Cc1cc(Cl)ccc1NC(=O)C[S@](=O)CC(=O)Nc1ccccc1C(N)=O 586325467 STXYKJNEKURNAI-MHZLTWQESA-N 407.879 2.073 0 40 HEAB Cc1nc(N2CCOCC2)cc(N2CCN(c3ncccc3C(F)(F)F)CC2)n1 1143602488 HWXVKAKUNWVDEZ-UHFFFAOYSA-N 408.428 2.362 0 40 HEAB CCOc1ccccc1NC(=O)N1C[C@@H]2CN(c3ccc4nnc(C)n4n3)C[C@H]2C1 1888914724 JBGMLBOVIJPHQM-HOTGVXAUSA-N 407.478 2.432 0 40 HEAB Cc1nc2ccccn2c1CN1CCO[C@]2(CO[C@@H](C(=O)NC3CCCCC3)C2)C1 2056225736 ABSIBCOCIPLNSU-OFNKIYASSA-N 412.534 2.452 0 40 HEAB CCc1ccccc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)C 932508 WKVKUVGKUVGVLW-UHFFFAOYSA-N 415.519 2.308 0 40 HEAB O=C(COc1ccccc1)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2 3009333 OIPRMDSMDOWAOO-UHFFFAOYSA-N 401.419 2.457 0 40 HEAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC2=NCCS2)cc1 3307376 WPENHYQJKVCWCB-UHFFFAOYSA-N 405.501 2.353 0 40 HEAB CN1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)CC1 4057558 KBJNMSFZNNKLAR-UHFFFAOYSA-N 423.443 2.222 0 40 HEAB CCOC(=O)CCn1c(=O)c2c(nc3n(-c4ccc(C)cc4)c(C)c(C)n23)n(C)c1=O 4250770 VAANYZGETPOLLB-UHFFFAOYSA-N 423.473 2.017 0 40 HEAB C[C@H](Sc1nc(-c2ccccc2)n[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 6178657 LHIBJNOKLSZCSD-NSHDSACASA-N 403.489 2.238 0 40 HEAB CCc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 8021215 JRTIVIIBLANUNR-UHFFFAOYSA-N 405.520 2.320 0 40 HEAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)NC2(CCCCCC2)C1=O 8165090 LJLUSEVNUXNDMZ-MRXNPFEDSA-N 414.506 2.495 0 40 HEAB CC(C)NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC(C)C)ccc1-2 8870938 YKOGUXWJNYXTNG-UHFFFAOYSA-N 422.528 2.271 0 40 HEAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)N1CCN(C=O)CC1 9581871 XGNQGZPCGPPFKP-QHCPKHFHSA-N 416.481 2.322 0 40 HEAB CCOc1ccc(N(CC(=O)NCCCN(C)C)S(=O)(=O)c2ccccc2)cc1 10111357 GEDWBSZAOYSWMZ-UHFFFAOYSA-N 419.547 2.349 0 40 HEAB CN1C(=O)C(C)(C)COc2cc(NC(=O)CN3C(=O)c4ccccc4C3=O)ccc21 10972074 LICBEUVDUBNFHB-UHFFFAOYSA-N 407.426 2.303 0 40 HEAB Cc1cc(-c2cnc(N3CCOCC3)nc2[C@@H]2CCCN(c3ncccn3)C2)on1 12120186 CJUZHLFDSZUGLP-MRXNPFEDSA-N 407.478 2.451 0 40 HEAB Cc1nn(-c2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C)c(C)c1C 12231937 UBDBJOMULDATLR-UHFFFAOYSA-N 412.881 2.246 0 40 HEAB O=C(CN(Cc1ccccc1)C(=O)c1csnn1)NCc1ccc2c(c1)OCO2 12471932 IZXNITNXCFRPTK-UHFFFAOYSA-N 410.455 2.226 0 40 HEAB C=C1c2cc(OC)c(OC)cc2C[C@@H]2N1C(=O)[C@@H](C)N1C(=O)c3ccccc3[C@@]21O 12888437 MYDISRGNUUMTEC-MCYRLUQKSA-N 406.438 2.131 0 40 HEAB biogenic Cn1c(=O)c2c(nc(Cl)n2Cc2ccc(F)cc2Br)n(C)c1=O 14078639 MXIQJZLDYAVCOL-UHFFFAOYSA-N 401.623 2.037 0 40 HEAB COc1ccc(Cc2cnc(NC(=O)Cc3nc4nc(C)cc(O)n4n3)s2)cc1 19117396 JLNLLSJPQOBCLW-UHFFFAOYSA-N 410.459 2.375 0 40 HEAB Cc1ccc(-c2ccccc2C[C@H]2CN(S(=O)(=O)N(C)C)CCNC2=O)c(C)c1 19132916 MGUKHLDIVVDFKQ-IBGZPJMESA-N 415.559 2.367 0 40 HEAB C[C@H]1CCCCN1CCC(=O)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1 19496362 YWQPAYPGFIZQNC-SFHVURJKSA-N 412.534 2.015 0 40 HEAB O=C(c1ccccn1)N1CCO[C@@](Cc2ccccn2)(C(=O)NCc2ccccc2)C1 19695577 YQZVXIXCAYQAGP-XMMPIXPASA-N 416.481 2.247 0 40 HEAB CCOc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c21 22609931 HEKPDUFDBZEUIY-CYBMUJFWSA-N 411.462 2.223 0 40 HEAB CN1CCN([C@H](CNC(=O)C(=O)Nc2ccc(F)c(F)c2)c2ccsc2)CC1 22766292 OTJHNJHYJJEXTI-QGZVFWFLSA-N 408.474 2.070 0 40 HEAB O=C(Cn1ccc2ccccc21)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 32088760 JZCQLSSCJYQXOV-UHFFFAOYSA-N 401.463 2.314 0 40 HEAB CCc1cccc(CC)c1NC(=O)CS(=O)(=O)Cc1cc(=O)n2ccsc2n1 32796833 GTGFFURBOBXHPW-UHFFFAOYSA-N 419.528 2.434 0 40 HEAB O=C1NC(=O)C2(CCN(C(=O)c3csc(COc4ccc(Cl)cc4)n3)CC2)N1 32907430 ISXGBTMLDOKLSH-UHFFFAOYSA-N 420.878 2.190 0 40 HEAB C[C@H]1Oc2ccccc2N(CC(=O)N2CCC[C@H]2c2nnc3n2CCCCC3)C1=O 46352916 LXDRRTBMOKMUSX-WBVHZDCISA-N 409.490 2.482 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3C)CC2)cc1 46543253 USSDBVAYLXZCDM-UHFFFAOYSA-N 412.508 2.138 0 40 HEAB COC(=O)c1c(S[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nc(=O)[nH]c1C 57711003 IWBYAWKBSJMZQK-NSHDSACASA-N 415.471 2.137 0 40 HEAB CON(C)S(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCN(c3ccc(F)cc3)C2)cc1 58225450 WZAVYCHLSLEBJB-HNNXBMFYSA-N 421.494 2.264 0 40 HEAB CN1C(=O)CO[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H]1c1cccc(F)c1 72241651 VJEWWZINAHLPGT-VXKWHMMOSA-N 411.477 2.068 0 40 HEAB CC(C)(C)CC(=O)Nc1cnn(CC(=O)N2CCC[C@H]2C(=O)Nc2nccs2)c1 72295277 PJOADJHYZFZZOX-AWEZNQCLSA-N 418.523 2.344 0 40 HEAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)Cc1nn(CC(C)C)c(=O)c2ccccc12 95479804 KUARMOJERHWJLM-OAQYLSRUSA-N 421.497 2.496 0 40 HEAB C[C@@H](C(=O)Nc1ccccc1OC(F)F)N1CCN(C(=O)Cc2ccccn2)CC1 95941276 QMRSCVLZUCMWOT-HNNXBMFYSA-N 418.444 2.397 0 40 HEAB CCCc1sc(NC(=O)[C@H](Cc2ccccc2)n2cnnn2)nc1C(=O)OC 96232487 SIMPVTFQSKDSGM-ZDUSSCGKSA-N 400.464 2.291 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCc1ccc(F)cc1 225127453 SMAJJANGSADLKO-UHFFFAOYSA-N 408.495 2.376 0 40 HEAB CN(C)c1ncc(CN2CCO[C@@H](c3cc(CCOc4ccccc4)n(C)n3)C2)cn1 257335529 YKONWXUPCYIULK-JOCHJYFZSA-N 422.533 2.471 0 40 HEAB O=c1c(=O)n2c(nn1Cc1cccs1)[C@]1(CCN(Cc3cccc(F)c3)C1)CC2 306131413 KDWABVXMLRJXSL-OAQYLSRUSA-N 412.490 2.201 0 40 HEAB CCOc1ccc(CCC(=O)N2CCC3(CC2)C[C@H](CN2CCN(C)CC2)O3)cc1 306144955 ZTEOBYKCOLLUNQ-JOCHJYFZSA-N 415.578 2.415 0 40 HEAB Cc1cc(C)cc(S(=O)(=O)N2CC3(C[C@@H](OCC(=O)N4CCCC4)CS3)C2)c1 575406704 ZZNZFXJHNOFPMN-QGZVFWFLSA-N 424.588 2.191 0 40 HEAB NC(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)C2Cc3ccccc3C2)CCO1 585282178 BJNBGWQEVPGPBH-HSZRJFAPSA-N 412.461 2.093 0 40 HEAB COc1cc(OC)cc(C(=O)N2C[C@@H]3CN(c4nc(C)nc5c4CCC5)C[C@H]3C2)c1 1888897476 FARUJUWIELOJGH-IRXDYDNUSA-N 408.502 2.499 0 40 HEAB CCc1nnc2ccc(N3C[C@H]4CN(C(=O)[C@H](C)Oc5ccccc5)C[C@H]4C3)nn12 1888921659 NXOPQUSIWHLZDX-YESZJQIVSA-N 406.490 2.049 0 40 HEAB O=C(N[C@@H]1CCS(=O)(=O)C1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1 3136392 LYDCBEQLEQDMED-YPOUMIDOSA-N 418.902 2.414 0 40 HEAB COc1ccc(CCNC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc1 3375685 QAIYZVBTTIPXFT-HSZRJFAPSA-N 407.470 2.138 0 40 HEAB O=C(Cn1cnc2ccccc2c1=O)OCCCCN1C(=O)c2ccccc2C1=O 3420479 FKGVSVYKOBGZRG-UHFFFAOYSA-N 405.410 2.016 0 40 HEAB COc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1 3597868 KVBQBISZLVKTTE-UHFFFAOYSA-N 404.444 2.461 0 40 HEAB COCCn1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCCCCC1 4212504 JGEZECAFLRCGCJ-IBGZPJMESA-N 412.494 2.135 0 40 HEAB COc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCC(C(N)=O)CC2)cc1 4873724 ICQFWDZEZCCQGO-HXUWFJFHSA-N 424.480 2.156 0 40 HEAB CCc1ccc(NC(=O)[C@@H]2CC(=O)N=C(N3CCN(c4ccccc4F)CC3)N2)cc1 4914971 UNAXJNKSKBECJG-IBGZPJMESA-N 423.492 2.393 0 40 HEAB COC(=O)c1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1 5183106 AAXMHMOIDRUIPX-LLVKDONJSA-N 412.471 2.403 0 40 HEAB Cc1ccc(CNC(=O)C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1 5339723 BQCPAPJAHBFJRJ-UHFFFAOYSA-N 401.488 2.098 0 40 HEAB CCOC(=O)C1=C(COC(=O)CCC(=O)c2ccc(Cl)cc2)NC(=O)N[C@H]1C 5616367 MCBIBVWIWAMQRK-NSHDSACASA-N 408.838 2.365 0 40 HEAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)NCc2cccc(OC)c2)C1=O 5797903 OLAFONAWSRIIJS-QFIPXVFZSA-N 411.458 2.177 0 40 HEAB CN(C(=O)CSc1nn(-c2ccccc2)c(=S)s1)[C@H]1CCS(=O)(=O)C1 5944354 RZCKRELCBRKHLZ-LBPRGKRZSA-N 415.587 2.401 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3OCC)CC2)cc1 6237179 FBTBJSGMIPHBDJ-UHFFFAOYSA-N 419.503 2.026 0 40 HEAB CN1CCN(c2ccccc2NC(=S)NC(=O)c2ccc3c(c2)OCCO3)CC1 6247597 BIVOWHLJDFUUJP-UHFFFAOYSA-N 412.515 2.336 0 40 HEAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCN(C)C)c2)C1 8328574 CAFCLGSVBUUFRR-OKILXGFUSA-N 401.960 2.298 0 40 HEAB Cc1nn2c(=O)[nH]c(SCC(=O)N3C[C@H](C)O[C@@H](C)C3)nc2c1-c1ccccc1 9107556 DZVDTRPSAWRWFK-STQMWFEESA-N 413.503 2.121 0 40 HEAB COc1ccc(CC(=O)Nn2cnc3c(cnn3-c3ccc(C)cc3)c2=O)cc1OC 10251619 XAALGTPOGXHTPQ-UHFFFAOYSA-N 419.441 2.221 0 40 HEAB Cc1ccc(-c2nnc3n(Cc4cccc(C)c4)c4c(=O)n(C)c(=O)n(C)c4n23)cc1 10968713 YDSZKIOXAKZHRA-UHFFFAOYSA-N 414.469 2.414 0 40 HEAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cccc(C)c1C 11858272 IEJGADMWUDOCSX-UHFFFAOYSA-N 408.501 2.479 0 40 HEAB Cc1ccc(Nc2nc(N)nc(COC(=O)c3ccccc3S(C)(=O)=O)n2)cc1 12553925 KBBYQCSVUGDIFU-UHFFFAOYSA-N 413.459 2.266 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)N2CCN(CCOc3ccc(OC)cc3)CC2)c1C 12598705 QITNDYKDOVKEQR-UHFFFAOYSA-N 415.490 2.264 0 40 HEAB COCCNC(=O)CNC(=O)c1cc(-c2ccc(C)cc2)nc2c1cnn2C(C)C 12950279 AKUFQZDAXZWGSX-UHFFFAOYSA-N 409.490 2.480 0 40 HEAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NCCc1ccc(-n2cccn2)cc1 14227414 LJWMERNADWZSKM-HNNXBMFYSA-N 416.478 2.037 0 40 HEAB CCCn1cnc2c1CN(S(=O)(=O)c1cccc3cccnc13)[C@H](C(=O)OC)C2 15676585 MNVDKPWEDJIHEA-INIZCTEOSA-N 414.487 2.130 0 40 HEAB biogenic,in-vitro Cc1ccc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2)cc1 16293248 WTEVOJGGNSPMFP-INIZCTEOSA-N 404.488 2.422 0 40 HEAB CCOc1ccc(-n2ccn3c(=O)n(Cc4cccc([N+](=O)[O-])c4)nc3c2=O)cc1 17315360 FOGHOFYYVCSZFC-UHFFFAOYSA-N 407.386 2.002 0 40 HEAB COc1ccc2cc(CN(CCO)S(=O)(=O)c3ccc(F)c(C)c3)c(=O)[nH]c2c1 19570759 XWIJYNBIRPEZMU-UHFFFAOYSA-N 420.462 2.167 0 40 HEAB CNC(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)CN(C(=O)[C@H]2CCCO2)CCO1 19591807 APMIRSXPHWTGQW-QPPBQGQZSA-N 408.498 2.419 0 40 HEAB CC1(C)[C@]2(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC[C@@]1(C)C(=O)O2 20572769 BNANOFNJKOWXHE-FCHUYYIVSA-N 400.475 2.181 0 40 HEAB CCc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCN(C)CC1 22796336 BNEOOSRZZIGVNL-NRFANRHFSA-N 412.509 2.432 0 40 HEAB CCN1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)CC1 22920439 WMRJVISAFWRRDB-ROUUACIJSA-N 422.595 2.214 0 40 HEAB COc1ccc(C(=O)NCC(=O)N2CCC([C@@H](O)c3ccccc3)CC2)cc1OC 23384985 FYHIRUZSYWUKSK-QFIPXVFZSA-N 412.486 2.406 0 40 HEAB COc1ccc([C@H](CNC(=O)C[C@@H]2OC(=O)c3ccccc32)N2CCOCC2)cc1 23804941 KLHREPANEIQWPG-SFTDATJTSA-N 410.470 2.487 0 40 HEAB O=C(Cn1nc2n(c1=O)CCCCC2)Nc1cccc(I)c1 24763149 LYFAAZRBRCCUIF-UHFFFAOYSA-N 412.231 2.015 0 40 HEAB CN(C)S(=O)(=O)c1ccc(OCCOC(=O)c2ccc3nccnc3c2)cc1 25058539 WPGWAWIFPBNEGB-UHFFFAOYSA-N 401.444 2.116 0 40 HEAB CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2C(=O)NCc2ccccc2)C1 25907032 RNZNSPRLBBEBPH-QGZVFWFLSA-N 415.515 2.227 0 40 HEAB O=C(NCCNC(=O)c1cccnc1N1CCOCC1)c1ccc(C(F)(F)F)cc1 27247464 WEMMVTMCENPCPR-UHFFFAOYSA-N 422.407 2.097 0 40 HEAB COc1cccc(NC(=O)CC[C@H]2N=C(O)N(Cc3ccc4c(c3)OCO4)C2=O)c1 36594830 MKAUAJPIMYKKBL-MRXNPFEDSA-N 411.414 2.468 0 40 HEAB CN1CCN(S(=O)(=O)c2cccc(C(=O)NCCSC3CCCC3)c2)CC1 46450360 JZJMLNXTLUHBMM-UHFFFAOYSA-N 411.593 2.028 0 40 HEAB CC(C)NC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3 57504726 SURWWHXFEDFQGX-UHFFFAOYSA-N 401.444 2.383 0 40 HEAB Cc1nn(C)c(C)c1C(=O)C(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1 59338498 XCEAGNMRIBIAHY-UHFFFAOYSA-N 404.492 2.033 0 40 HEAB O=C(Nc1ccccn1)C1CCN(C(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)CC1 69926290 IATCTHCTSXVORW-UHFFFAOYSA-N 421.432 2.258 0 40 HEAB COCCOC(=O)Nc1cccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1 71825656 WDGJZNPPYNDVQB-UHFFFAOYSA-N 421.475 2.384 0 40 HEAB O=C(c1ccsc1)N1CCC2(CC1)O[C@H](C(=O)N1CCCC1)Cn1ccnc12 96036840 SOGDLMWZSBDMPV-INIZCTEOSA-N 400.504 2.097 0 40 HEAB O=C1CCc2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2N1 96221163 AWGLNHXEYZKGJA-IBGZPJMESA-N 407.426 2.244 0 40 HEAB biogenic CC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3ccc(F)cc3)c(=O)n12 100170713 LOSWCVOYUDMQDU-PKTJSZOLSA-N 408.454 2.414 0 40 HEAB CC(C)[C@H](NC(=O)[C@@H](C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc2c(c1)OCCO2 100774238 QFFQEYGURICENJ-FDLPIURMSA-N 424.497 2.467 0 40 HEAB CCN(CC)C[C@@H]1CCCC[C@@H]1N[C@H](C)C(=O)N1CCN(c2ncccn2)CC1 108503114 CRRZLVCTTOYNLO-AABGKKOBSA-N 402.587 2.004 0 40 HEAB Cc1cc(C)c(S(=O)(=O)Nc2cnc(N3CCOCC3)nc2N(C)C)cc1C 206734712 XMUJCUDSGJKWPX-UHFFFAOYSA-N 405.524 2.105 0 40 HEAB O=S(=O)(NCCn1ccn2nc(-c3ccco3)cc12)c1ccc2c(c1)OCCO2 206751463 ZFRHNSPFXXLMPO-UHFFFAOYSA-N 414.443 2.146 0 40 HEAB CC(C)C(=O)N1CCCC[C@H]1c1nnc(C2CCN(C(=O)Cn3ccnc3)CC2)o1 257296599 RDMRSDGNBDJQQS-KRWDZBQOSA-N 414.510 2.382 0 40 HEAB NC(=O)C1CCN(C(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)CC1 409408829 LVDLPURSRAFFKD-NRFANRHFSA-N 413.499 2.391 0 40 HEAB CC(C)c1nc([C@H](C)NS(=O)(=O)[C@H]2CCCN(C(=O)c3ccccc3)C2)n[nH]1 542793022 PKPODFNAMMFCHG-HOCLYGCPSA-N 405.524 2.213 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2cnc3n2CCCC3)s1 551781002 MGRGDSRCHGZLAS-HNNXBMFYSA-N 408.549 2.059 0 40 HEAB O=C([C@@H]1CN(c2nc3c(C(F)(F)F)cccc3s2)CCO1)N1CCOCC1 1889145812 NAEAXZUYRMAZDJ-LBPRGKRZSA-N 401.410 2.379 0 40 HEAB COc1ccc(CN2CCO[C@@]3(COCC(=O)N(c4ccccc4)C3)C2)c(OC)c1 2037983708 CTZLUQDXLICJOC-QHCPKHFHSA-N 412.486 2.338 0 40 HEAB COc1cc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCCC4)cc(OC)c1 1332012 CCAIINQAKMVVAV-UHFFFAOYSA-N 400.460 2.388 0 40 HEAB Cc1nn(-c2ccccc2)c2c1CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@@H]1CCCCN21 2631576 WMQBGEBKTJWRET-KRWDZBQOSA-N 407.474 2.133 0 40 HEAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cc2)n1 4001674 HWZJXGFMKJQZPS-HOTGVXAUSA-N 418.475 2.415 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)C(=O)OC(C)(C)C)C2)cc1 4062595 LWJTVELJXVIRCE-HZPDHXFCSA-N 410.536 2.242 0 40 HEAB biogenic CSCCc1[nH]c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1C 4632331 RZHFTEXMKCLBQJ-UHFFFAOYSA-N 400.551 2.002 0 40 HEAB CCOC(=O)C1=C(CSc2nccn2C)NC(=O)N[C@@H]1c1ccccc1OC 4911429 QNIFJIAGFYORNT-MRXNPFEDSA-N 402.476 2.392 0 40 HEAB Cc1c(OCC(=O)NCCCN2CCCC2=O)ccc2c3c(c(=O)oc12)CCCC3 6814117 KGMKHPLQCCPVIX-UHFFFAOYSA-N 412.486 2.488 0 40 HEAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCc4ccccc43)C2=O)cc1OC 6997595 LIOMNGFGFJIRPM-QFIPXVFZSA-N 409.442 2.060 0 40 HEAB COc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(C)cc3)c2N)c(OC)c1 6998989 KKCBQFHQCJRZST-UHFFFAOYSA-N 410.434 2.077 0 40 HEAB O=C(CN1C(=O)c2ccc(Br)cc2C1=O)Nc1cccc(C(=O)O)c1 8434664 YIENNOXYOMUGAW-UHFFFAOYSA-N 403.188 2.382 0 40 HEAB COc1ccc(CCNC(=O)[C@H](C(C)C)n2nnc3ccccc3c2=O)cc1OC 9486757 CMBUZNOPWFAIAY-FQEVSTJZSA-N 410.474 2.365 0 40 HEAB O=C(CSc1ncc(CO)n1CC(=O)NC1CCCC1)Nc1ccc(F)cc1F 9827584 DEEKLTIVCYMFME-UHFFFAOYSA-N 424.473 2.443 0 40 HEAB COc1ccc(CC(=O)N2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)cc1 11612475 FVAFOHOWLZHVOF-UHFFFAOYSA-N 407.470 2.351 0 40 HEAB NS(=O)(=O)c1ccc(CC(=O)N[C@H](Cc2ccsc2)c2ccccn2)cc1 12229293 JAYZKPGSKWAEBT-GOSISDBHSA-N 401.513 2.433 0 40 HEAB CCn1c(=O)n(CC(=O)c2ccccc2)c2c(C(N)=O)nc(-c3cccs3)nc21 12276833 KXXFPJJZAPDBMO-UHFFFAOYSA-N 407.455 2.323 0 40 HEAB CCCN(C(=O)COc1ccc2c(C)cc(=O)oc2c1C)[C@H]1CCS(=O)(=O)C1 13098956 XNWSYKSVTBFFBE-HNNXBMFYSA-N 407.488 2.214 0 40 HEAB Cc1coc2cc3oc(=O)c(CC(=O)N[C@@]4(C)CCS(=O)(=O)C4)c(C)c3cc12 13624914 QWFHSOAMKSMFNZ-FQEVSTJZSA-N 403.456 2.392 0 40 HEAB COCCCNC(=O)c1ccccc1NC(=O)CCCN1C(=O)c2ccccc2C1=O 13686872 FQJWJKJMALTTSC-UHFFFAOYSA-N 423.469 2.468 0 40 HEAB COC(=O)CC[C@H](NC(=O)N1CCC(c2nc3ccccc3o2)CC1)C(=O)OC 13690086 KCIRESMAYZVWKM-HNNXBMFYSA-N 403.435 2.212 0 40 HEAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1cccc2ncccc12 14085668 BTJOMAOLJNFRTM-QFIPXVFZSA-N 402.410 2.403 0 40 HEAB COC(=O)COC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl 14673962 ZMAAWLUCKSNCAS-UHFFFAOYSA-N 411.863 2.491 0 40 HEAB C[C@H]1CN(CC(=O)Nc2ccc([C@H]3NC(=O)c4cccnc4N3C)cc2)C[C@@H](C)O1 19497470 FVTSNDUGBJDVKF-MDOVXXIYSA-N 409.490 2.008 0 40 HEAB CCCO[C@H]1CCCN(C(=O)CN2CC[C@@H](c3cc(=O)n4c(n3)CCCCC4)C2)C1 19503771 QLUOKWVKBBPIPS-MOPGFXCFSA-N 416.566 2.177 0 40 HEAB CCN(CC)C(=O)[C@H](C)N1CC[C@@]2(CCC1=O)CNC(=O)c1cc(C)ccc1O2 19526143 OFHWTKYKMIDYJU-AOMKIAJQSA-N 401.507 2.125 0 40 HEAB COc1ccc(N2C[C@H](C(=O)NCc3ccc(CN4CCOCC4)cc3)CC2=O)cc1 19556362 UMGLLNILLYLWPC-HXUWFJFHSA-N 423.513 2.197 0 40 HEAB O=C(Cn1cccc(C(=O)NCc2ccccc2)c1=O)Nc1ccc2[nH]cnc2c1 19750350 NHJOCWCTJNJGPP-UHFFFAOYSA-N 401.426 2.293 0 40 HEAB COc1ccccc1CCCNC(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1 20244464 GCRIXFZHPKTEDL-UHFFFAOYSA-N 405.520 2.300 0 40 HEAB CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCN(CC)CC3)c12 20262824 GQUNRLDTMHQIGR-UHFFFAOYSA-N 416.522 2.248 0 40 HEAB CCc1ccc([C@H](C)NC(=O)CN2CCN(CC(=O)N3CCCCC3)CC2)cc1 22930375 UEJBBFNCYLIUFH-IBGZPJMESA-N 400.567 2.056 0 40 HEAB CN(C)S(=O)(=O)c1ccc(OCCn2cnc3sc4c(c3c2=O)CCC4)cc1 23184905 KUOASHOZRRKCDH-UHFFFAOYSA-N 419.528 2.276 0 40 HEAB CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)N2CCc3ccccc32)c1 24802852 XHILNYAQBIOGHN-AWEZNQCLSA-N 402.472 2.119 0 40 HEAB O=C(NCCN1CCCCC1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 26111770 ATMIUCOJQFXTTG-UHFFFAOYSA-N 421.607 2.263 0 40 HEAB CCN(CC)[C@@H](CNC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1)c1ccccc1 32908327 MLUHGXDCQJHCSF-IBGZPJMESA-N 421.501 2.233 0 40 HEAB O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(F)cc1 34389215 CGMVJJVYKAKVQY-QSNWEANLSA-N 409.392 2.396 0 40 HEAB CS(=O)(=O)c1ccccc1C(=O)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 40059591 XUKHMVYFROVYAT-OAHLLOKOSA-N 402.520 2.428 0 40 HEAB COC(=O)c1cc(NC(=O)[C@@H](Cc2cccc(OC)c2)NC(C)=O)c(F)cc1F 40157269 QCOWFABGIZZGDI-GOSISDBHSA-N 406.385 2.446 0 40 HEAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)NCc1ccccc1)CC(=O)N2 40400065 HDFVLZJPABLNPT-AWEZNQCLSA-N 419.441 2.264 0 40 HEAB CC(=O)Nc1cc(NC(=O)C(=O)NC[C@H](C)N2CCc3ccccc3C2)ccc1F 41956307 KUWALILBNRSYNY-AWEZNQCLSA-N 412.465 2.286 0 40 HEAB COc1ccc(OC)c2c1CN(Cc1ccc(S(=O)(=O)N3CCCC3)o1)C[C@H]2O 48248742 LASIOTBFQZOQQW-MRXNPFEDSA-N 422.503 2.131 0 40 HEAB C[C@@H](C(=O)NC1CCCCCC1)N1CC[C@@]2(CCC1=O)NC(=O)c1cccnc1N2 72326354 QQMCNCOSTKMNEW-OYHNWAKOSA-N 413.522 2.173 0 40 HEAB Cc1c([C@@H](C)NC(=O)c2cccn(CC(=O)N(C)C3CCCCC3)c2=O)cnn1C 72392196 KOMDSILUNOREFD-OAHLLOKOSA-N 413.522 2.172 0 40 HEAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)[C@@H](C)N(C)Cc1ncnn1C 84037327 VRJVAGYNXOJKCR-GFCCVEGCSA-N 415.416 2.318 0 40 HEAB CC(C)NC(=O)C(=O)N1CCN(C(=O)c2csc(-c3cccc(Cl)c3)n2)CC1 89885204 PQYBQKNQUFZUDY-UHFFFAOYSA-N 420.922 2.273 0 40 HEAB COc1ccc(CCNC(=O)[C@@H](C)N2CCN(C(=O)c3ccccc3F)CC2)cc1 96996615 CJDYZJBWFYVGAQ-QGZVFWFLSA-N 413.493 2.340 0 40 HEAB O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)OCC(=O)c1ccc(Br)s1 102242132 OVTLDLJTQHDWPM-AOOOYVTPSA-N 414.277 2.412 0 40 HEAB COc1ccc(S(=O)(=O)NCc2ccc(CN3CCCC3=O)cc2)cc1OC 223697723 PJBFYXRFDQSRBB-UHFFFAOYSA-N 404.488 2.305 0 40 HEAB CCOc1ccccc1CCCNC(=O)CN(C)S(=O)(=O)c1ccc(OC)cc1 224951366 QGLBRZKTYNPFHZ-UHFFFAOYSA-N 420.531 2.463 0 40 HEAB O=S(=O)(c1ccc(Br)cc1)N1CCC(c2nnc(S)[nH]2)CC1 224970652 SBNHQKMXGNZEMO-UHFFFAOYSA-N 403.327 2.424 0 40 HEAB COC(=O)c1ccc(N2C(=O)C[C@H](SC(=S)N3C[C@H](C)O[C@@H](C)C3)C2=O)cc1 227003225 PIHYJHDMCNFQJE-HUBLWGQQSA-N 422.528 2.232 0 40 HEAB CC[C@H](C)N1C(=O)[C@@H]2[C@H](CCSC)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O 248239644 NVVBORDBMCXQLB-XAPZRWQFSA-N 405.495 2.098 0 40 HEAB CCN(CC)C(=O)c1c[nH]nc1[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1 257267013 MFPFXUNULOBCME-HNNXBMFYSA-N 420.535 2.469 0 40 HEAB Cc1nc(C(=O)NC[C@]2(c3ccccc3)CC[C@H](O)[C@@H](N3CCOCC3)CC2)co1 257289456 PYSIXVIKCPMDIK-QNWVGRARSA-N 413.518 2.287 0 40 HEAB CNC(=O)Cc1c(C)nc([C@@H]2CCCN(C(=O)Cc3ccc(OC)cc3)C2)nc1C 257315993 VDQPHENVOZOAJB-GOSISDBHSA-N 410.518 2.339 0 40 HEAB CCC[C@@H]1N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2C(C)=C1C(=O)OCC 408729705 CCCFEQMKRMYWKP-XGHPXPSOSA-N 414.483 2.063 0 40 HEAB COc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)cc1C 575619815 MFWJNMOEWFZVAG-UHFFFAOYSA-N 402.520 2.490 0 40 HEAB O=C(Cc1ccc(F)cn1)N1CCO[C@H](c2nc3ccc(-c4cccnc4)cn3n2)C1 585113244 SPYFQWACDNDRIJ-IBGZPJMESA-N 418.432 2.468 0 40 HEAB Cc1nnnn1[C@H](Cc1cccc(F)c1)C(=O)Nc1ccc(C(N)=O)c(Cl)c1 643157990 RRXAUDISPVQHRE-MRXNPFEDSA-N 402.817 2.295 0 40 HEAB COCCN1CN(S(=O)(=O)c2ccc(OC)cc2)c2nc3ccccc3nc21 2400149 LLXTVZYTIAVONC-UHFFFAOYSA-N 400.460 2.258 0 40 HEAB COc1cccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1OC 3352308 GYSMWMFETORAPA-VAWYXSNFSA-N 416.499 2.250 0 40 HEAB CCOC(=O)CCn1c(=O)c2c(nc3n(-c4ccc(C)c(C)c4)c(C)cn23)n(C)c1=O 4911963 IXPKSLROTGTKTC-UHFFFAOYSA-N 423.473 2.017 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCOC)C2)cc1Cl 4944028 ROXOUIDMNVHVAA-CQSZACIVSA-N 418.943 2.292 0 40 HEAB CN(C(=O)COc1ccc(C(=O)c2ccc(F)cc2)cc1)[C@H]1CCS(=O)(=O)C1 5216023 NPIKCUSLYQBBOR-KRWDZBQOSA-N 405.447 2.081 0 40 HEAB C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NCc1ccc(CN2CCCC2)cc1 7718228 QEWJQVOQUWXNMW-QGZVFWFLSA-N 401.532 2.266 0 40 HEAB CCCCn1c(N)c(N(C(=O)Cc2ccc(OC)cc2)C2CCCC2)c(=O)[nH]c1=O 7723807 ZKEAEWYJLMCHIT-UHFFFAOYSA-N 414.506 2.446 0 40 HEAB COc1cc2c(cc1/C=C1\C(=O)NC(=S)N(c3ccccc3OC)C1=O)OCO2 8169220 OMCGSHHKAWBRTC-KPKJPENVSA-N 412.423 2.264 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)Nc1ccc2c(c1)OCO2 8190252 VFCHESTUDGEDLG-CYBMUJFWSA-N 405.476 2.413 0 40 HEAB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 8393609 OSOAXSCHFZLUGQ-QGZVFWFLSA-N 416.499 2.383 0 40 HEAB CC(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)CC1 8394568 QKHULHMYBUIVJH-OAHLLOKOSA-N 407.536 2.304 0 40 HEAB COC(=O)C[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 9376060 LKYDOKZJZAHBOD-OAHLLOKOSA-N 424.563 2.389 0 40 HEAB Cc1cc(C)c2nc(Nc3nc(CSc4nnnn4C)cc(=O)[nH]3)nc(C)c2c1 9936730 QFNXOTIBUTUYMV-UHFFFAOYSA-N 409.479 2.198 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 12888418 PGKZDBLPSWBQQE-ZMYBRWDISA-N 423.469 2.089 0 40 HEAB biogenic COc1cc(C(=O)Nc2ccc(NC(C)=O)cc2)c(N(C)S(C)(=O)=O)cc1OC 13582658 HBYLKCYSGBIFHO-UHFFFAOYSA-N 421.475 2.310 0 40 HEAB CN(C)CCSc1nc(-c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C 13732698 USGPMLYAZPFTMX-UHFFFAOYSA-N 405.911 2.001 0 40 HEAB CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSc1nnnn1C1CC1 14138744 LSRNVHOWTDSDCW-UHFFFAOYSA-N 413.463 2.101 0 40 HEAB COc1cc([C@@H]2c3cc4c(cc3C[C@H](CO)[C@H]2C(=O)O)OCO4)cc(OC)c1OC 14963099 CPDLBXBTRBGPHZ-SMHULIPUSA-N 416.426 2.438 0 40 HEAB biogenic,in-vitro COC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Cl)CC2)cc1 15330360 UHTLWLVIIQUZLQ-UHFFFAOYSA-N 422.890 2.273 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(c3cc(C(=O)N4CCOCC4)on3)CC2)cc1 19211352 WYZGTZJMYINTHR-UHFFFAOYSA-N 419.503 2.024 0 40 HEAB O=C(CCc1ccccc1)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)C2CC2)C3)C1 19370645 XEQUJWHNNVIWED-GOSISDBHSA-N 420.513 2.013 0 40 HEAB CN1CCC(N(C[C@@H]2CCCO2)S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1 19588121 CZZQMHMYAIKYKW-KRWDZBQOSA-N 406.504 2.057 0 40 HEAB CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCCCN3CCOCC3)c12 20546766 IGTKCWZAMNNMAM-UHFFFAOYSA-N 402.491 2.271 0 40 HEAB Cc1ccc(NC(=O)C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 20769133 JHZSQLXZOSDAMK-UHFFFAOYSA-N 401.488 2.034 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2ccc(F)cc2)cc1 22228781 AROICTMKRUGEQO-UHFFFAOYSA-N 421.494 2.154 0 40 HEAB CCc1ccccc1N1C[C@H](C(=O)Nc2ccc(N3CCN(C)CC3)nc2)CC1=O 22509234 GKICOBVEZQGEEJ-GOSISDBHSA-N 407.518 2.387 0 40 HEAB Cc1ccc([C@@H](CNC(=O)C(=O)N[C@H](C)c2ccccc2)N2CCN(C)CC2)cc1 22582901 LOYNHUJRJWPOHC-DENIHFKCSA-N 408.546 2.277 0 40 HEAB Cc1nnc(SCC(=O)N2CCN(Cc3ccncc3)CC2)n1Cc1ccccc1 24082910 SLYJKJQDRGPUEQ-UHFFFAOYSA-N 422.558 2.466 0 40 HEAB O=C1COc2ccc(S(=O)(=O)NCc3ccccc3CN3CCCCC3)cc2N1 29349930 FMIBQVZDZKLXBM-UHFFFAOYSA-N 415.515 2.482 0 40 HEAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)N(C)Cc1nc2ccccc2c(=O)[nH]1 35334193 VCZMOMQLONMNHU-MRXNPFEDSA-N 421.501 2.115 0 40 HEAB NC(=O)c1ccc(/C=C/C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)cc1 72273053 ANMHUAOXDHQLLS-DHZHZOJOSA-N 406.486 2.018 0 40 HEAB O=C1N[C@]2(COC3(CCN(C(=O)c4n[nH]c5c4CCCC5)CC3)C2)Nc2ccccc21 72325319 NYHWOHKEKHYRNP-HSZRJFAPSA-N 421.501 2.235 0 40 HEAB COc1ccc(CN2CCC(n3nnn(-c4cccs4)c3=O)CC2)cc1OC 72337572 ITFCHLZEUHEIPY-UHFFFAOYSA-N 401.492 2.345 0 40 HEAB Cc1ccc2c(c1)CN(C(=O)C[C@H]1CCS(=O)(=O)C1)CC1(CCN(C)CC1)O2 72394154 WAIQWYKKQAFHHO-QGZVFWFLSA-N 406.548 2.005 0 40 HEAB CCn1c(C2CCN(C(=O)c3nc4ccccc4s3)CC2)nn(CCOC)c1=O 77147469 ZNKAYMSEXARIRC-UHFFFAOYSA-N 415.519 2.341 0 40 HEAB COC(=O)c1ccc(NC(=O)C(=O)N2CCC[C@@H]2c2nncn2CC(C)C)c(C)c1 84090516 HNFDIPJHOJVOKO-QGZVFWFLSA-N 413.478 2.331 0 40 HEAB COc1ccc(-c2nn([C@@H](C)C(=O)Nc3c(C)nn(C)c3C)c(=O)cc2OC)cc1 96101000 DXZYTMPIEJKSHL-AWEZNQCLSA-N 411.462 2.478 0 40 HEAB CCOc1ccc(N(CC(=O)NCCOc2cccc(OC)c2)S(C)(=O)=O)cc1 223652834 FIOAQWQAXSZKKK-UHFFFAOYSA-N 422.503 2.055 0 40 HEAB CS(=O)(=O)N(CC(=O)N1CC(=O)Nc2ccccc21)Cc1ccccc1Cl 223656760 OLDCOMDZTBBNCK-UHFFFAOYSA-N 407.879 2.087 0 40 HEAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCOc3ccccc3)s2)c1 225105451 WMZNHFJEVRTAHO-UHFFFAOYSA-N 418.500 2.456 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCc3ccco3)CC2)cc1 225501968 VVFZQVHFEXIMDP-UHFFFAOYSA-N 406.504 2.438 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2cc(OC)c(Cl)cc2OC)s1 225833642 VBQPGACGVIZPBW-UHFFFAOYSA-N 406.873 2.358 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)N2CC(Oc3cc(C)n(C4CC4)c(=O)c3)C2)cc1 240002258 PQEVNDYSXFZXOA-UHFFFAOYSA-N 402.472 2.146 0 40 HEAB O=C(O[C@H]1C(=O)N(c2ccncc2)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 409305632 NFWRRDJVZUFUMR-RTBURBONSA-N 416.389 2.406 0 40 HEAB COc1cccc(C[C@@H]2CCCN2C(=O)NC2CCN(S(=O)(=O)C3CC3)CC2)c1 531248345 JUAVUEGRVZEPDC-SFHVURJKSA-N 421.563 2.368 0 40 HEAB CNC(=O)[C@@]1(C)CCN(S(=O)(=O)c2cnc3onc(-c4ccccc4)c3c2)C1 584868399 ZHJNMXGVDFLXJS-IBGZPJMESA-N 400.460 2.037 0 40 HEAB C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)n1nc(-c2ccncc2)ccc1=O 585219303 FJTRCWHCAYBXDL-GOSISDBHSA-N 403.486 2.211 0 40 HEAB Cc1nc(CC(=O)N2CCO[C@@](COc3ccc(Cl)cc3)(CC(N)=O)C2)cs1 585283950 GCZQMMGEQVRBLR-IBGZPJMESA-N 423.922 2.199 0 40 HEAB O=C(NCc1ccc(CN2CC[C@@H](O)C2)cc1)N[C@H]1CCN(Cc2ccccc2)C1 1629549066 HCGCWWCRSJKTQB-XZOQPEGZSA-N 408.546 2.327 0 40 HEAB COc1ccc(CN2CCC[C@]3(CC(C(=O)NCCCn4ccnc4)=NO3)C2)cc1 2056226671 XMZLKTMTLPKYBG-QFIPXVFZSA-N 411.506 2.209 0 40 HEAB O=C(CN1CCC[C@@H](C(=O)N2CCC(F)(F)CC2)C1)Nc1ccc2c(c1)OCCO2 2298122259 AHUUZDSLDJVMIT-OAHLLOKOSA-N 423.460 2.366 0 40 HEAB COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(C(C)=O)cc2)cc1 932581 QSOLJYTXHWPQOU-UHFFFAOYSA-N 411.443 2.382 0 40 HEAB O=C1N[C@H](S(=O)(=O)c2ccccc2)[C@@H](O)N1c1ccc(OC(F)(F)F)cc1 1396036 LZDNDOFFVLHZQE-ZIAGYGMSSA-N 402.350 2.233 0 40 HEAB CCOC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@@H]1c1cccnc1 2146004 WIERKHIZSFJAKK-SFHVURJKSA-N 418.453 2.253 0 40 HEAB biogenic CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)NCCOC)cc2c1 4133077 JCEKRQLGEZKHNW-GOSISDBHSA-N 419.547 2.429 0 40 HEAB COC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12 4281919 QAVKCTBJJVXIIA-WBVHZDCISA-N 413.817 2.256 0 40 HEAB Cc1cccc(Cn2c(=O)c3c(nc4n(C[C@@H]5CCCO5)c(C)c(C)n34)n(C)c2=O)c1 4386525 PXHFORAOVPXJIY-SFHVURJKSA-N 421.501 2.302 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2cccc(C)c2)cc1 4569233 QZAKDKUGFSQDQA-GOSISDBHSA-N 415.515 2.211 0 40 HEAB CC(=O)N[C@H](Cc1ccccc1F)C(=O)NC1CCN(C(=O)c2ccccc2)CC1 4897673 DHEKMGKTBFDCMW-OAQYLSRUSA-N 411.477 2.294 0 40 HEAB COC(=O)CCn1c(SCC(=O)N2CCC[C@H](C)C2)nc2ccccc2c1=O 5349453 NOZGUXJLBNRDMV-AWEZNQCLSA-N 403.504 2.310 0 40 HEAB CC[C@H](C)N1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 5350949 LRBIMRVFMWSMMB-HFXGWRGPSA-N 419.481 2.154 0 40 HEAB CC(C)N(C(=O)COC(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O)C(C)C 5364933 QDCMZCBGZQULES-BTYIYWSLSA-N 409.527 2.312 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)OC 7403366 LRVDIWBIOMTBSN-WBMJQRKESA-N 416.927 2.442 0 40 HEAB COC[C@H](C)NS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1 7779502 XCYHXTIMQIBDSM-ZDUSSCGKSA-N 406.460 2.023 0 40 HEAB COC(=O)CCCCCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 8090211 YKTPDKCGKSZWKI-UHFFFAOYSA-N 414.499 2.076 0 40 HEAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O 8107023 DRJZEYFOBRTADN-CXUHLZMHSA-N 406.460 2.371 0 40 HEAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CNC(=O)c1ccc(Br)o1 8315619 QSYUBJRWUUXCIC-UHFFFAOYSA-N 412.215 2.008 0 40 HEAB CCc1nc2ccccc2n1CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC 8719095 LEFGOOTYKQWGGK-UHFFFAOYSA-N 416.503 2.496 0 40 HEAB CCCOc1ccccc1N1C(=O)C[C@@H](N(C)Cc2nc3ccccc3c(=O)[nH]2)C1=O 9548221 KVNMDXZBWRSKLQ-GOSISDBHSA-N 420.469 2.476 0 40 HEAB CS(=O)(=O)N1CCCc2cc(C(=O)NCC(=O)Nc3ccc(F)c(F)c3)ccc21 9956339 KZTQDGDBKPFULP-UHFFFAOYSA-N 423.441 2.046 0 40 HEAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1c[nH]nc1-c1ccc(F)cc1 10126519 RTSAHHIIISLCQT-UHFFFAOYSA-N 402.451 2.195 0 40 HEAB CCn1c(NC(=O)c2ccc(S(=O)(=O)NCCOC)cc2)nc2ccccc21 10652406 JNPDGCIQCCKMNM-UHFFFAOYSA-N 402.476 2.233 0 40 HEAB Cc1nc(C2CCN(C(=O)[C@@H](C)N3C(=O)NC(C)(C)C3=O)CC2)c2sccn12 12087540 RRAQYNKLBONTOV-LLVKDONJSA-N 403.508 2.129 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ccco4)nn3)CC2)cc1 12443530 TYZOUPQSJPMTHG-UHFFFAOYSA-N 412.471 2.450 0 40 HEAB NC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1 12790755 SUQCLIDFWAXSRM-QGZVFWFLSA-N 402.472 2.473 0 40 HEAB CC1(C)C(=O)N=C(S)N2C(=O)C[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)N21 14607377 YQRYYYRRKZLMCT-JTQLQIEISA-N 401.275 2.354 0 40 HEAB CCOC(=O)C1=NN(c2cccc(OC)c2)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12 18154853 WTZGRCIZQMWTLS-MJGOQNOKSA-N 423.425 2.001 0 40 HEAB Cc1nc(C)n(C[C@@H](C)C(=O)N2CCN([C@H](c3ccccc3)c3nccn3C)CC2)n1 19285875 WBESCWNEKYMOQG-DYESRHJHSA-N 421.549 2.198 0 40 HEAB CNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CN(C(=O)[C@@H]2CCCO2)CCO1 19591804 APMIRSXPHWTGQW-XUZZJYLKSA-N 408.498 2.419 0 40 HEAB Cc1ccc(NC(=O)[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1S(=O)(=O)N1CCCC1 19659837 ARCPYASNCZAUHH-OAHLLOKOSA-N 407.536 2.365 0 40 HEAB COc1ccc(-c2cnc(N(C)C)nc2[C@@H]2CCCCN2C(=O)CNC(C)=O)cc1 19694365 IFRSETBOYKCPSE-IBGZPJMESA-N 411.506 2.408 0 40 HEAB CNC(=O)[C@@]1(Cc2cc(-c3ccccc3)no2)CCN(C(=O)Cc2ccccn2)C1 19695988 UROFBUVROQGOEQ-HSZRJFAPSA-N 404.470 2.487 0 40 HEAB COC(=O)c1ccccc1NC(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 19930626 APLAOZAINAMZHP-UHFFFAOYSA-N 402.472 2.485 0 40 HEAB O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NCCCN1CCOCC1 20643538 JYDLNONZDFBGDV-UHFFFAOYSA-N 418.563 2.458 0 40 HEAB COc1ccccc1N1C[C@H](C(=O)NCCNC(=O)c2ccccc2Cl)CC1=O 20724365 VHTKDTWZBYPWAC-CQSZACIVSA-N 415.877 2.248 0 40 HEAB COc1ccc(N2C[C@H](C(=O)NCCC(=O)Nc3nc(C)c(C)s3)CC2=O)cc1 32091532 SWGGWIUNAVGXLF-CQSZACIVSA-N 416.503 2.266 0 40 HEAB Cn1c(C(=O)O)c([C@H](C(=O)O)N2CCN(Cc3cccnc3)CC2)c2ccccc21 36356871 IFCLIQDHWIZNAZ-HXUWFJFHSA-N 408.458 2.215 0 40 HEAB C[C@@H](OC(=O)c1ccc(N2CCCS2(=O)=O)cc1)C(=O)NCC1CCCCC1 36396450 WVYZQXOYFOWPLC-OAHLLOKOSA-N 408.520 2.468 0 40 HEAB COC(=O)[C@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1cc(OC)cc(OC)c1)C(C)C 36594978 QARYAASWXMKEDJ-IEBWSBKVSA-N 416.478 2.282 0 40 HEAB biogenic O=S(=O)(Cc1ccc(F)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 38753396 AMDCAOBQMBINCK-UHFFFAOYSA-N 422.463 2.358 0 40 HEAB O=C(CN1CCN(C(=O)Nc2ccccc2OC(F)(F)F)CC1)N1CCCC1 40104285 DUFRIAIBAMVJPR-UHFFFAOYSA-N 400.401 2.357 0 40 HEAB C[C@@H](NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc(S(C)(=O)=O)cc1 44857160 WGRCLAPWTPQWMJ-MRXNPFEDSA-N 402.516 2.413 0 40 HEAB Cc1nccn1-c1cc(CNC(=O)C2CCN(C(=O)c3cccnc3)CC2)ccn1 53397786 IQCRUXVYWLKKQY-UHFFFAOYSA-N 404.474 2.139 0 40 HEAB COCCn1nnnc1[C@H](C(C)C)N1CCN(c2nc3ccccc3s2)CC1 57670033 OJCRJYWZAOQFTP-KRWDZBQOSA-N 401.540 2.449 0 40 HEAB CCn1c(C2CC2)nnc1S(=O)(=O)CC(=O)N(C)[C@H]1CCCc2ccccc21 58157175 NDJNVLBWYQFAGN-KRWDZBQOSA-N 402.520 2.485 0 40 HEAB O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)NC1CCCC1 67208235 VHIVWFVUMQTNQK-UHFFFAOYSA-N 416.279 2.379 0 40 HEAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)NCC[C@H](O)C(F)(F)F 72288845 ZOFNVUSHEXPHMT-LBPRGKRZSA-N 403.426 2.156 0 40 HEAB O=C(Nc1cccc(S(=O)(=O)Nc2cn[nH]c2)c1)c1cn(-c2ccccc2)nn1 72311376 MPFQIQINRXMLTQ-UHFFFAOYSA-N 409.431 2.044 0 40 HEAB COc1ccc(-n2ncc3c2N(CC(=O)N2CCCCCC2)C(=O)N2CCN=C32)cc1 72347803 NQKWEDNRJVPIRX-UHFFFAOYSA-N 422.489 2.286 0 40 HEAB CC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)C[C@@H](Cc2cc(N(C)C)ncn2)C1 72355076 ULMZYTPLAKVTES-INIZCTEOSA-N 415.925 2.359 0 40 HEAB COC(=O)[C@@]1(CCN2CCOCC2)C(=O)C[C@H]2CC[C@H]1N2Cc1ccc(F)cc1 100186306 PLUCSWSEINOFSF-WOIUINJBSA-N 404.482 2.013 0 40 HEAB CC(C)N1C(=O)[C@@H](NC(=O)C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21 100788553 KNSVBXCWPGSUCV-FQEVSTJZSA-N 404.470 2.439 0 40 HEAB biogenic CCOC(=O)[C@@]1(CN)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(C)cc1 218167126 VZNMCNOMUINIOL-DYXWJJEUSA-N 417.483 2.172 0 40 HEAB C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(c1cccc(F)c1)S(C)(=O)=O 220471735 QRBXJOATHKWLDF-QGZVFWFLSA-N 419.522 2.325 0 40 HEAB COc1ccc(S(=O)(=O)NCCOc2cccc(C)c2)cc1C(=O)NC(C)C 224225262 HFFVQXHXOGMRKO-UHFFFAOYSA-N 406.504 2.499 0 40 HEAB O=c1c(=O)n2c(nn1Cc1ccccc1)C1(CCN(Cc3ccsc3)CC1)CC2 306135590 OVIJMEGLBKTCQG-UHFFFAOYSA-N 408.527 2.452 0 40 HEAB Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](C)[C@@H](c2ccccc2)N2CCOCC2)cc1 3202189 GPAOJILOQKOBDM-PXNSSMCTSA-N 417.531 2.445 0 40 HEAB CCN1CCc2c(sc(NC(=S)NC(=O)c3ccc(OC)cc3)c2C(N)=O)C1 4891177 LYEZTYGVUYXVSM-UHFFFAOYSA-N 418.544 2.360 0 40 HEAB COc1ccc(C)cc1-n1c(C)c(C)n2c3c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c3nc12 4912339 XBOFPTOAQAKPTP-AWEZNQCLSA-N 423.473 2.222 0 40 HEAB COC(=O)c1ccccc1NC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@@H](C)C3 5009834 JTDBFGZXEGIIKQ-LLVKDONJSA-N 412.471 2.403 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1nc2nccc(C)n2n1 6083468 LOCNAXFTIIKDIG-UHFFFAOYSA-N 414.491 2.168 0 40 HEAB COc1cc2c(cc1OC)CN(CC(=O)Nc1sc3c(c1C(N)=O)CCC3)CC2 7652571 BMKADRBVUPPOAA-UHFFFAOYSA-N 415.515 2.350 0 40 HEAB CCc1noc(C)c1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(CC)CC)c1 7653730 RRJVUFITLYPNCE-UHFFFAOYSA-N 423.491 2.371 0 40 HEAB O=C(NCc1cn2ccccc2n1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 7775816 UDUOLDKYNRJDPN-AWEZNQCLSA-N 404.517 2.113 0 40 HEAB CC[C@@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(OC)nc1 9365691 MYHVXUHKBIPGIZ-SJKOYZFVSA-N 402.476 2.182 0 40 HEAB C[C@H](OC(=O)c1sccc1S(N)(=O)=O)C(=O)Nc1ccc(F)c(Cl)c1 10937460 RWSUBUXXCGCQCF-ZETCQYMHSA-N 406.844 2.372 0 40 HEAB C[C@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)N[C@@H](C)c1ccccc1 11669047 CNFGEIPSNQUQDT-UOVPBQLFSA-N 400.475 2.361 0 40 HEAB CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)C1=O 13691234 YXLBSRJNQCRCEL-UHFFFAOYSA-N 420.512 2.141 0 40 HEAB CCOC(=O)c1c(NC(=O)CN2CCn3cccc3[C@@H]2C)sc(C(=O)NC)c1C 14184406 WWJLUBPCLWFGST-ZDUSSCGKSA-N 418.519 2.410 0 40 HEAB O=C(COc1ccc(Cl)cc1)N1CCN(c2ccc3nnc(C4CC4)n3n2)CC1 16848023 FRDSATBRLNNLQB-UHFFFAOYSA-N 412.881 2.383 0 40 HEAB NC(=O)C1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)CC1 18209816 AZJYNEIYCBNRIT-SMDDNHRTSA-N 411.384 2.474 0 40 HEAB COc1ccc(-n2ncc(C(=O)[C@@H]3CCCN3C(=O)c3cnc(C)cn3)c2N)cc1 19238876 UVTNUOPNJIKTQO-SFHVURJKSA-N 406.446 2.049 0 40 HEAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCOCC3)cc2c1 19563371 QYWVMINPBVANJG-LJQANCHMSA-N 410.478 2.060 0 40 HEAB CN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CN(CC(=O)N3CCCC3)CCO2)n1 19694986 GYQSPNKDPODDDG-IBGZPJMESA-N 413.497 2.344 0 40 HEAB O=C(NCc1ccccc1)c1cccnc1[C@H]1CCCCN1CC(=O)N1CCNC1=O 19699036 QJSVTPKSLPTVOA-LJQANCHMSA-N 421.501 2.090 0 40 HEAB COc1cccc(N2C[C@H](C(=O)NCCNC(=O)c3c[nH]c4ccccc34)CC2=O)c1 20732021 LGHCAIJVPVMLJS-OAHLLOKOSA-N 420.469 2.076 0 40 HEAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(Cc2ccc3c(c2)CCO3)CC1 22800274 DFDBFZQMYMLAHV-QGZVFWFLSA-N 423.513 2.173 0 40 HEAB CCOCCCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610368 GSSBHURIBVBHDB-UHFFFAOYSA-N 402.944 2.425 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1OC 26111856 UPHKPNAJTVJOQK-UHFFFAOYSA-N 423.922 2.219 0 40 HEAB COc1ccc(-c2cc(C(=O)O)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 26421272 VYKJXHTVPHRWSO-ZDUSSCGKSA-N 401.444 2.473 0 40 HEAB C[C@@H]1NC(C(=O)NC2CCN(Cc3ccccc3)CC2)=NN(c2ccccc2)C1=O 32655462 PROZCSZSWXDMTO-KRWDZBQOSA-N 405.502 2.106 0 40 HEAB CCCn1nc(C(=O)NC[C@@H](c2ccccc2Cl)N2CCOCC2)ccc1=O 32816801 GJNXKLBGXFVXSW-SFHVURJKSA-N 404.898 2.110 0 40 HEAB Cc1ccc(CN2CCCN(C(=O)C3=NN(c4ccccc4)C(=O)[C@@H](C)N3)CC2)cc1 32964504 URLGBJLJLSVHSC-LJQANCHMSA-N 419.529 2.368 0 40 HEAB COc1ccc(CCN2CC3=C(C2=O)[C@H](c2ccc(O)c(OC)c2)NC(=O)N3)cc1 35590322 SIJFIACEKYOQPQ-FQEVSTJZSA-N 409.442 2.102 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1 36385527 GLPFWWDGKFUOGF-UHFFFAOYSA-N 412.515 2.128 0 40 HEAB CCCc1ccc(N2C[C@@H](C(=O)Nc3cccc(S(N)(=O)=O)c3)CC2=O)cc1 40069428 BVYFSCLZAZANLO-HNNXBMFYSA-N 401.488 2.278 0 40 HEAB CS(=O)(=O)NC[C@H]1CCCN(C(=O)c2ccccc2SC[C@@H]2CCCO2)C1 40122628 BBBYQVYMIIUGKN-CVEARBPZSA-N 412.577 2.359 0 40 HEAB Cc1ccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 44908964 ITBHEYONBPGVAF-SFHVURJKSA-N 424.906 2.371 0 40 HEAB COCCn1nc(C(=O)NCc2ccc(CN3C[C@H](C)C[C@@H](C)C3)cc2)ccc1=O 48310387 LJLPUPDRWIFLGK-QZTJIDSGSA-N 412.534 2.298 0 40 HEAB O=C(c1snc2c(=O)n(Cc3ccccc3)c(=O)[nH]c12)N1CCc2ccccc2C1 49409907 POEFYONQXPFPHE-UHFFFAOYSA-N 418.478 2.393 0 40 HEAB C[C@@H](NC(=O)N1CCN(c2ccccn2)CC1)C(=O)NCc1cccc(Cl)c1 71334129 PYQMLOGEPFIMNY-OAHLLOKOSA-N 401.898 2.272 0 40 HEAB CN(C)C(=O)c1sc2ccccc2c1[C@H]1CCN(C(=O)c2ccc(=O)n(C)n2)C1 72352506 XRYHRJIKOCUZLI-ZDUSSCGKSA-N 410.499 2.327 0 40 HEAB O=S(=O)(NC1CCN([C@H]2CCC[C@H]2O)CC1)c1cccc(Br)c1 95972956 XCXUIZRCIGPAOO-JKSUJKDBSA-N 403.342 2.105 0 40 HEAB O=C(CCc1cccnc1)N1CCN([C@@H]2CCCN(Cc3ccccc3)C2=O)CC1 96001418 CFWAQZDMMCRCJV-JOCHJYFZSA-N 406.530 2.350 0 40 HEAB O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CC[C@@]2(O)CCCC[C@H]2C1 96125605 LLESRLFUSKXXRE-RXVVDRJESA-N 406.548 2.241 0 40 HEAB C[C@@H](CO)NC(=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1 97203033 CARJHXPUAXUJOE-NSHDSACASA-N 413.293 2.361 0 40 HEAB CCOC(=O)c1sc(NS(=O)(=O)c2ccc(CCNC(C)=O)cc2)nc1C 223311370 LHUPVCXAUDJHOM-UHFFFAOYSA-N 411.505 2.108 0 40 HEAB CC(C)CNC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1)S(C)(=O)=O 223430840 YGCIOIDUTRFJOR-UHFFFAOYSA-N 417.531 2.473 0 40 HEAB CS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)Cc1ccccc1 225408495 BQBVRZSAKOOIGM-UHFFFAOYSA-N 416.543 2.313 0 40 HEAB O=C(NCCCN1CCCCCC1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225506998 MANCNLBDQLIFIE-IBGZPJMESA-N 407.580 2.470 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@@](O)(c2ccoc2)c2cccs2)cc1 245171819 XWNWUWLBHJOVJI-LJQANCHMSA-N 420.512 2.257 0 40 HEAB Cc1csc(Nc2cccc([C@H]3CN(S(=O)(=O)c4cn(C)cn4)CCO3)n2)n1 257262607 LMBLDGJPTKLEDM-CQSZACIVSA-N 420.520 2.086 0 40 HEAB COc1ccc(N([C@H](C)C(=O)NCCOc2cccc(C)c2)S(C)(=O)=O)cc1 260796114 VANZXECKBXGTKV-MRXNPFEDSA-N 406.504 2.353 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cccc(NC(C)=O)c2)cc1 408598327 ZCMFUPWFEFDCSZ-ZDUSSCGKSA-N 405.476 2.349 0 40 HEAB Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc(C)c3C)CC2=O)cc1 408657218 OKJDXWKBALLQAZ-GOSISDBHSA-N 423.469 2.287 0 40 HEAB Cc1noc(CC(=O)N2CCO[C@H](c3ncn4cc(-c5ccncc5)ccc34)C2)n1 585113149 OSWZSJVLDDHVTL-SFHVURJKSA-N 404.430 2.230 0 40 HEAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(Cc1cncn1C)CC2 1549168310 UTOIECWDAZGBHL-OAQYLSRUSA-N 423.561 2.491 0 40 HEAB O=C([C@H]1CCCCN1C(=O)c1ccc(O)nn1)N1CCc2cc(F)c(F)cc2C1 1636766348 KJXIFWZMEOJMKX-QGZVFWFLSA-N 402.401 2.040 0 40 HEAB CC(C)CN1C(=O)C(=O)N(CC(=O)NCCc2ccc(Cl)cc2Cl)C1=O 3379519 PEUAMZILALUHEE-UHFFFAOYSA-N 400.262 2.099 0 40 HEAB CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)c4ccccc4)CO[C@H]23)cc1 4235795 JTBSRHSDOUOUAE-MTQWCTHYSA-N 410.426 2.403 0 40 HEAB biogenic,in-vitro COc1cccc(C2=NN3C(=NC(C)=C(C(N)=O)[C@H]3c3cccc(OC)c3OC)N2)c1 4279788 WSZIOIGUMMQHRW-GOSISDBHSA-N 421.457 2.149 0 40 HEAB COC(=O)c1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2)cc1 4479831 ZPMQGIONXXRPHU-HNNXBMFYSA-N 413.430 2.417 0 40 HEAB CCCNC(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 7227552 LQFIDXBNWFYQFK-HNNXBMFYSA-N 403.504 2.440 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCc2ccccc2F)CC1 7241408 ZYUPMVNVRAXDIO-UHFFFAOYSA-N 409.483 2.190 0 40 HEAB Cc1ccc(NC(=O)[C@H](C)Sc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)cc1 7270943 PIWJUXMRSKEMGZ-UONOGXRCSA-N 408.549 2.220 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H](C)Oc1ccccc1 8131280 JWYJFPIEAFDVJB-OAHLLOKOSA-N 420.487 2.122 0 40 HEAB COc1ccc([C@]2(C)NC(=O)N([C@@H](C)C(=O)NCc3ccccc3)C2=O)cc1OC 9515100 ADOCKBIMVPMKLS-FPTDNZKUSA-N 411.458 2.176 0 40 HEAB CC[C@@H](C)n1nccc1NC(=O)[C@H](C)OC(=O)[C@@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 12796459 WMEORZGEPKWLMZ-LJIZCISZSA-N 416.478 2.064 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1(c2ccccc2)CC1 12882561 XGGYKGNTXWSDAW-UHFFFAOYSA-N 416.499 2.459 0 40 HEAB C[C@H](NC(=O)COCc1nc2ccccc2s1)c1ccc(S(N)(=O)=O)cc1 12935534 CYPHLWHBSJTHEG-LBPRGKRZSA-N 405.501 2.338 0 40 HEAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN(C)C)c2ccccc2F)cc1 13671077 FMWGXFRGIKLSKB-UHFFFAOYSA-N 407.511 2.397 0 40 HEAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)NC[C@H](c2ccccc2)N(C)C)C1=O 14185416 XTZDNEGISLITPW-AUSIDOKSSA-N 408.502 2.263 0 40 HEAB Cc1cccc(N2CCN(Cc3nnnn3Cc3ccc4c(c3)OCO4)CC2)c1C 19235644 UCFRHYOMUXNFQN-UHFFFAOYSA-N 406.490 2.389 0 40 HEAB COc1ccc2c(c1)c(-c1nc(C)ncc1CNC(=O)[C@@H]1CC(=O)N(C)C1)cn2C 19287110 SLDZUYZOFAWPPD-CQSZACIVSA-N 407.474 2.047 0 40 HEAB C[C@H]1Oc2ccc(NC(=O)CN3C(=O)CC(c4ccccc4)CC3=O)cc2NC1=O 19462161 YIYBLEPUGOIMNN-CYBMUJFWSA-N 407.426 2.277 0 40 HEAB CCc1c(C)nc([C@H]2CCCN2C(=O)c2ccccc2NS(C)(=O)=O)nc1O 19521601 FSVVTRUKKLNFAB-MRXNPFEDSA-N 404.492 2.402 0 40 HEAB COc1ccc(F)cc1-c1ccccc1C[C@H]1CN(S(C)(=O)=O)CCNC1=O 19561815 KKSQOYYZUBNUTQ-HNNXBMFYSA-N 406.479 2.051 0 40 HEAB CN1CC[C@]2(CCC1=O)CN(CC(=O)NC1CCCCC1)C(=O)c1ccccc1O2 19588471 BJBGMFUWIXLKSM-HSZRJFAPSA-N 413.518 2.351 0 40 HEAB Cc1cccc(C)c1NC(=O)C(=O)NC[C@@H](c1ccsc1)N1CCN(C)CC1 22766361 CXJQJLUDIRIYMS-SFHVURJKSA-N 400.548 2.408 0 40 HEAB NC(=O)N[C@H](CC(=O)N1CCN(C(=O)c2cccs2)CC1)c1ccccc1Cl 24979674 NHXZABWEIASVFK-OAHLLOKOSA-N 420.922 2.486 0 40 HEAB COCC(=O)Nc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)NC3CC3)c2)cc1 25004100 FJLJHUCUWLETII-UHFFFAOYSA-N 421.450 2.104 0 40 HEAB O=C(NCCN1CCOCC1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 30866321 WFPGQRPSXGDARQ-UHFFFAOYSA-N 423.922 2.203 0 40 HEAB CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H]3CCCc4ccccc43)c2)CC1 36379689 YTAGCHZQKQPFKP-OAQYLSRUSA-N 413.543 2.430 0 40 HEAB COc1ccc(CN2CCN(S(=O)(=O)c3cnn(C(F)F)c3C)CC2)cc1 36614704 UUGAMOXPENXJNL-UHFFFAOYSA-N 400.451 2.102 0 40 HEAB COc1ccccc1[C@@H](NC(=O)c1cc2c([nH]c1=O)CCCC2=O)c1nccn1C 40057677 APJOWMDVPPGUJB-LJQANCHMSA-N 406.442 2.155 0 40 HEAB Cc1ccc2c(c1)N(C(=O)Cn1cnc3c(cnn3-c3ccc(F)cc3)c1=O)CCO2 57486549 NAKGZOXSCWTDOW-UHFFFAOYSA-N 419.416 2.455 0 40 HEAB CCOC(=O)[C@@H]1[C@H](c2ccc(C(F)(F)F)cc2)NC(=O)N[C@]1(O)C(F)(F)F 57531245 AKFKHWOUHZIMIU-OUJBWJOFSA-N 400.275 2.490 0 40 HEAB CCN(C(C)=O)c1nc(CN2CCN(Cc3nnc4n3CCCCC4)CC2)cs1 57992661 BPCIVDZLKJVLPI-UHFFFAOYSA-N 417.583 2.152 0 40 HEAB Cc1nn(C)c2c1[C@H](c1c(C)nn([C@@]3(C)CCS(=O)(=O)C3)c1C)SCC(O)=N2 61719278 QMEKPHRXFODZAL-WMZOPIPTSA-N 423.564 2.500 0 40 HEAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CC[C@@H]3[C@H](CCCN3C)C1)C2=O 89920192 BUBQRGONOBVTEE-WBYLCXCBSA-N 404.555 2.066 0 40 HEAB COc1ccc(OC)c(NC(=O)CN(c2ccc(F)cc2F)S(C)(=O)=O)c1 220079868 DETWSLWCRWSVDD-UHFFFAOYSA-N 400.403 2.387 0 40 HEAB COc1ccc2c(c1)CCC[C@@]2(O)CNC(=O)CCc1ccc(S(C)(=O)=O)cc1 238871427 MZUBYZBIKIJVQD-JOCHJYFZSA-N 417.527 2.372 0 40 HEAB O=C(COC(=O)[C@@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@H]3C2)c1ccc(OC(=O)c2ccco2)cc1 408651984 CTIHZYDSVRETOF-UBDCPRGSSA-N 410.378 2.422 0 40 HEAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 408704857 UMCUCWYWONGXKO-UHFFFAOYSA-N 420.443 2.329 0 40 HEAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)ccc1O 409213874 UZLACYCMSOHJIQ-WPBJZHHJSA-N 406.460 2.122 0 40 HEAB CCc1ccccc1NC(=O)COc1ccc([C@H]2CC(=O)N=C3N=CNN32)cc1OC 409376616 BUFBWAPYNPWELJ-QGZVFWFLSA-N 421.457 2.451 0 40 HEAB CCC[C@@H](O)[C@@H](NS(=O)(=O)c1cc(Cl)c(Br)cc1F)C(=O)O 527067336 WINFIZCUFLNJNK-MWLCHTKSSA-N 418.668 2.134 0 40 HEAB CC(C)OCc1ccc(C(=O)N2C[C@@H]3CN(c4ncnc5c4ncn5C)C[C@@H]3C2)o1 1888914238 GRWGWOZNRWAOGP-GASCZTMLSA-N 410.478 2.090 0 40 HEAB C[C@H]1CN(C(=O)CN2CCc3nc4ncc(Br)cc4cc3C2)C[C@@H](C)O1 2298051638 NYVMWRXEUPXCKN-BETUJISGSA-N 419.323 2.386 0 40 HEAB CCOC(=O)CSc1nnc2n(C)c(=O)c3c4c(sc3n12)COC(C)(C)C4 1249549 CWGPRUZXBWDUKD-UHFFFAOYSA-N 408.505 2.149 0 40 HEAB NC(=O)C1CCN([C@H]2CC(=O)N(CC(c3ccccc3)c3ccccc3)C2=O)CC1 1457228 MWMRGONOZSUUKA-NRFANRHFSA-N 405.498 2.143 0 40 HEAB CN(C(=O)COC(=O)C1c2ccccc2Oc2ccccc21)[C@H]1CCS(=O)(=O)C1 4162812 OEVTZSJQEOGMBK-AWEZNQCLSA-N 415.467 2.113 0 40 HEAB CC(=O)Nc1cccc(NC(=O)Cn2c(-n3nc(C)cc3C)nc(C)c(C)c2=O)c1 4853442 WSELGYRXMPLIEN-UHFFFAOYSA-N 408.462 2.260 0 40 HEAB COc1ccc2cc(CCNS(=O)(=O)c3ccc(NC(C)=O)cc3)c(=O)[nH]c2c1 4873709 XLQDFFBHLZTYMC-UHFFFAOYSA-N 415.471 2.016 0 40 HEAB COC(=O)c1ccc(NS(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)cc1 5154180 DQQYIIWOTYWMGO-UHFFFAOYSA-N 400.456 2.499 0 40 HEAB COc1cccc(CNC(=O)[C@H]2[C@@H]3C(=O)N(c4cccc(OC)c4)C[C@]34C=C[C@H]2O4)c1 6719523 QUTJAEOZARQYDZ-GECPAALWSA-N 420.465 2.307 0 40 HEAB COCCNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CSc2ccccc2)nn1 8297638 QXDLEPQGMNBOSM-HQRMLTQVSA-N 415.563 2.043 0 40 HEAB biogenic,in-vitro CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 8647536 HPHPOPWSXUAJHT-ZDUSSCGKSA-N 423.425 2.202 0 40 HEAB O=C1CCc2cc(S(=O)(=O)N3CCC(C(=O)N4CCCCCC4)CC3)ccc2N1 8719557 XJCTUMYIBBAUPE-UHFFFAOYSA-N 419.547 2.375 0 40 HEAB CC(C)[C@H](N)C(=O)NC[C@H](CC(=O)N[C@H](C(=O)O)C(C)C)c1ccc(Cl)cc1 9136056 KYRRGMCSYMTIAN-WBAXXEDZSA-N 411.930 2.139 0 40 HEAB biogenic O=C1CCCN1c1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9602212 ZVCDRFFLCFNSEF-UHFFFAOYSA-N 402.472 2.453 0 40 HEAB CC[C@H](C)n1c(C)cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc12 10233559 WIPRSKBLHYSRLF-AWEZNQCLSA-N 423.473 2.172 0 40 HEAB COc1cc(CCC(=O)N[C@@H](C)Cn2nc3c(C)cc4ccccc4n3c2=O)on1 12146404 OYAGCGSYWHQOKO-AWEZNQCLSA-N 409.446 2.092 0 40 HEAB CSCc1csc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 12230189 WEOGAUJRTLPKOW-UHFFFAOYSA-N 413.546 2.279 0 40 HEAB O=C(COCC(=O)Nc1cccc(Br)c1)NCc1ccc2c(c1)OCO2 12628581 FAVNACHJSTZDJH-UHFFFAOYSA-N 421.247 2.449 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(N)=O)C2)s1 12916680 ISHJHZHAEDWIPV-CYBMUJFWSA-N 407.517 2.195 0 40 HEAB CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)OCC(N)=O)cc2)cc1 13038315 LKYDKMKXUXWMRK-UHFFFAOYSA-N 404.488 2.105 0 40 HEAB COc1cc(CN(C)C(=O)CC[C@@H]2NC(=O)NC2=O)ccc1OCc1ccccc1 13986200 LECNNMWKSYPPNC-KRWDZBQOSA-N 411.458 2.221 0 40 HEAB Nc1ncnc2sc3c(c12)CCN(C(=O)CCCNC(=O)c1ccsc1)C3 16304877 NZJUUDMBAVAEPJ-UHFFFAOYSA-N 401.517 2.430 0 40 HEAB C[C@@H](OC(=O)c1ccc(CCNS(C)(=O)=O)cc1)C(=O)Nc1cccc(F)c1 17261784 AIHPKYZGXHOCJX-CYBMUJFWSA-N 408.451 2.101 0 40 HEAB CN1c2ncccc2C(=O)N[C@H]1c1ccccc1NC(=O)Cn1nnc2ccccc21 19590964 UDLFTSDMVPYZNI-OAQYLSRUSA-N 413.441 2.343 0 40 HEAB CCCN1CCC2(CC1)NC(=O)N([C@@H]1CCCN(C(=O)c3ccc(C)s3)C1)C2=O 19699938 AGBWGHLUKCQYHI-MRXNPFEDSA-N 418.563 2.458 0 40 HEAB CNc1nc([C@@H]2CCCN2C(=O)Cc2csc(C)n2)nc2c1CCN(C(C)=O)C2 19707331 NPEGOEVBYXBZGI-KRWDZBQOSA-N 414.535 2.094 0 40 HEAB COc1cc(OC)cc(C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 22226846 LURYXQOWYYQFBJ-UHFFFAOYSA-N 418.515 2.461 0 40 HEAB Cc1cc(NC(=O)CN2CCN(C[C@H](O)COc3cccc4ccccc34)CC2)no1 22843006 IVCMHWHJBKNPTE-IBGZPJMESA-N 424.501 2.132 0 40 HEAB C[C@@H](NC(=O)COc1ccccc1)C(=O)N1CCCN(Cc2ccc(F)cc2)CC1 29095337 QBCYPAJTWVTKIG-GOSISDBHSA-N 413.493 2.444 0 40 HEAB COc1ccc(C(=O)N2CCN3CCCC[C@@H]3C2)cc1S(=O)(=O)NC1CCCC1 32824263 VEHXNKRZTODFNP-GOSISDBHSA-N 421.563 2.226 0 40 HEAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(=O)[nH]c2)CC1 32898765 WNAGNRUTTYXNEB-GOSISDBHSA-N 403.866 2.091 0 40 HEAB COCc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)s1 36357569 WMBSZBFJXSJKTG-VIFPVBQESA-N 411.281 2.439 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)NCCC(=O)NCCc2ccc3c(c2)OCCO3)c1 40160383 BLLSOUVYECDMCB-UHFFFAOYSA-N 418.515 2.102 0 40 HEAB CCOc1ccccc1-n1ccn(CC(=O)Nc2ccc(F)cc2F)c(=O)c1=O 67256616 UYUWDDHUYRBPFV-UHFFFAOYSA-N 401.369 2.315 0 40 HEAB C[C@@H](Oc1cccc(Cl)c1Cl)C(=O)N1CCC(O)(CN2CCOCC2)CC1 95458546 CHKIMDLPCIVZOQ-CQSZACIVSA-N 417.333 2.446 0 40 HEAB COc1ccc(CCc2n[nH]c(NC(=O)[C@H]3CC(=O)N(CC(C)C)C3)n2)cc1OC 95473602 DZIWECAVNKASDC-HNNXBMFYSA-N 415.494 2.050 0 40 HEAB C[C@@H](NC(=O)N1CCN(c2nsc3ccccc23)CC1)C(=O)Nc1nncs1 95482714 KAJWZAWLKBGSEF-LLVKDONJSA-N 417.520 2.007 0 40 HEAB O=C(Nc1ccccc1)[C@@H]1Cn2ccnc2C2(CCN(C(=O)c3ccno3)CC2)O1 96144619 KPLQMUUFXCOCTF-KRWDZBQOSA-N 407.430 2.040 0 40 HEAB C[C@H](NC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2n1C 96222302 VDQVKGDUWVNFME-GUYCJALGSA-N 405.458 2.281 0 40 HEAB biogenic Cc1cccc(C(=O)N2CCC3(CC2)CN(Cc2cccnc2)C[C@]32CCNC2=O)n1 97952848 QUYLLTQSOZFOOU-DEOSSOPVSA-N 419.529 2.030 0 40 HEAB COc1ccc(N([C@H](C)C(=O)NCc2cccc(C)c2)S(C)(=O)=O)cc1OC 220239644 MZIVRZRMIYNGFN-OAHLLOKOSA-N 406.504 2.483 0 40 HEAB S=C(NCCN1CCOCC1)Nc1ncc(Br)cc1Br 223891035 OOBPIUKIVVKLPL-UHFFFAOYSA-N 424.162 2.225 0 40 HEAB CC(=O)c1cccc(S(=O)(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)c1 225731574 LHOHFULQDNHFFA-UHFFFAOYSA-N 414.409 2.209 0 40 HEAB CCn1c(CNC(=O)[C@H]2[C@@H]3C(=O)N(C4CCCC4)C[C@@]34C=C[C@H]2O4)nc2ccccc21 249702196 YYHWMHOGGVXDOB-XLRKYUMYSA-N 420.513 2.397 0 40 HEAB O=C(O)CNC(=O)[C@H]1OCC(=O)N(Cc2cccc(Cl)c2)[C@@H]1c1ccccc1 257259113 KWWUFCIGFOEZHE-MOPGFXCFSA-N 402.834 2.010 0 40 HEAB Cc1nc(C(=O)N2CCC3(CC2)CN(C)C(=O)c2cnc(NC4CC4)nc23)cs1 306134602 NTHMOYGYGDDCSC-UHFFFAOYSA-N 412.519 2.075 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccccc2C(=O)OC)cc1 408589073 DNUTWUGKALRWOR-ZDUSSCGKSA-N 406.460 2.177 0 40 HEAB CC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(C)(=O)=O 409023143 ORLNDYJMURWMMP-UHFFFAOYSA-N 407.467 2.369 0 40 HEAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(N)=O)c(OC)c1 409375334 JFNHKKWTBFNMMX-KRWDZBQOSA-N 403.460 2.327 0 40 HEAB O=C(NC[C@H]1CCN(S(=O)(=O)c2cccs2)C1)c1cc(-n2cccc2)ccn1 553682678 KLSHGURODMLENM-OAHLLOKOSA-N 416.528 2.374 0 40 HEAB COc1ccc(CN2C(=O)N[C@@H](CC(=O)NC3CCCCCC3)C2=O)cc1OC 604419560 FXPBEKVLRGJERV-INIZCTEOSA-N 403.479 2.353 0 40 HEAB COc1ccccc1CNC(=O)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1 605166902 LLCHJRBRFJEMGF-UHFFFAOYSA-N 417.531 2.489 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3CCCC3)o2)cc1 922248 MLAHTUQSIXSGOK-UHFFFAOYSA-N 424.548 2.482 0 40 HEAB Cc1cc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1Br 3387960 WXSBCKIWMYELFO-UHFFFAOYSA-N 405.295 2.206 0 40 HEAB C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O 3462811 NBQDTLQFRAMAMQ-FQEVSTJZSA-N 415.833 2.152 0 40 HEAB Cn1c(=O)c2c(ncn2Cc2cn(-c3ccccc3)nc2-c2ccccc2)n(C)c1=O 5185219 MFKVLJRQKRKGEC-UHFFFAOYSA-N 412.453 2.335 0 40 HEAB CCNS(=O)(=O)c1ccc(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)cc1 5913948 NSDFJUFWMIDZRV-UHFFFAOYSA-N 417.439 2.457 0 40 HEAB O=C(NCCCN1CCCC1=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 6146903 HSPNFRPPCDJLEM-UHFFFAOYSA-N 419.478 2.369 0 40 HEAB CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nc2c1c(=O)n(C)c(=O)n2C 6198416 YTZCHNYTDWFWBC-UHFFFAOYSA-N 421.910 2.146 0 40 HEAB CCOc1ccc(NC(=O)Cn2ccn(S(=O)(=O)c3ccc(C)cc3)c2=O)cc1 7494874 RQUHBIIZBLOERP-UHFFFAOYSA-N 415.471 2.233 0 40 HEAB CCOC(=O)c1c(C)oc2ncn(CC(=O)c3cc(C)n(CCOC)c3C)c(=O)c12 7553452 PQNGFZAUDCJGMM-UHFFFAOYSA-N 415.446 2.422 0 40 HEAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(C)=O)cc3)CC2=O)cc1 8036909 VGLCKOLXPJQPPF-MRXNPFEDSA-N 410.426 2.433 0 40 HEAB O=C(CNC(=O)C(=O)NCCc1cccs1)NC(c1ccccc1)c1ccccc1 8705251 UXYJELXFIGOQID-UHFFFAOYSA-N 421.522 2.429 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 9036353 SQFJFWHKYXNNNU-AWEZNQCLSA-N 405.451 2.116 0 40 HEAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCN(C(=O)c2cccs2)CC1 9765926 QUZQPTRBQRMRFY-UHFFFAOYSA-N 424.526 2.449 0 40 HEAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NC1CCCC1 11242135 RUAQRRYHRVSALL-HNNXBMFYSA-N 408.520 2.078 0 40 HEAB CC(=O)c1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)cc1 11858301 OKDHRUKEDVOTTC-UHFFFAOYSA-N 422.484 2.065 0 40 HEAB Cc1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)[C@H]2COc3ccccc3O2)n1 12006583 IBDABFSSMUOOOJ-QGZVFWFLSA-N 419.397 2.303 0 40 HEAB O=C1C[C@@H](C(=O)Nc2ccccc2Cl)c2c(nc(N3CCCCC3)[nH]c2=O)N1 12390237 LJVQEEAILQVBOO-LLVKDONJSA-N 401.854 2.478 0 40 HEAB Cc1cc(C)cc(NC(=O)CN2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)c1 12536898 MHXLGJCSNLEOQZ-OAQYLSRUSA-N 409.486 2.368 0 40 HEAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)C[C@H]2C)c1 13566044 GLTQPWPUYINHBO-MRXNPFEDSA-N 414.531 2.085 0 40 HEAB O=C(OCC(=O)N1CCc2sccc2C1)c1cccc(N2CCCS2(=O)=O)c1 14320927 YFTFXAIGIYZDIC-UHFFFAOYSA-N 420.512 2.030 0 40 HEAB Cc1nc(CN2CCN(C(=O)[C@H]3CC(=O)N(c4cccc(F)c4)C3)CC2)cs1 19285577 ALKUDLWIQUKICS-HNNXBMFYSA-N 402.495 2.288 0 40 HEAB NC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CCCN(C(=O)c2cnccn2)C1 19340682 XIUKAGALYXFGFH-QHCPKHFHSA-N 401.470 2.489 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1cc3ccccc3c(=O)[nH]1)CC2 19472098 YOJFKLRQLZCTID-UHFFFAOYSA-N 422.437 2.287 0 40 HEAB CCCC(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)c1ccncc1C)CC2 19501349 DHHPKNBOSSLDKZ-SFHVURJKSA-N 409.490 2.135 0 40 HEAB CN(Cc1ccc2ncccc2c1)C(=O)Cn1cccc(C(=O)NCC2CC2)c1=O 19750324 DXXIUTGOWUXKEK-UHFFFAOYSA-N 404.470 2.195 0 40 HEAB COc1ccc(NC(=O)c2cnc([C@@H]3CCN(C(=O)c4cnn(C)c4)C3)nc2C)cc1 19766065 DRVYSRYGPYPQCL-OAHLLOKOSA-N 420.473 2.409 0 40 HEAB NC(=O)[C@H]1CC(C(=O)NC[C@@H](c2ccccc2)N2CCCC2)=NN1c1ccccc1 32772376 ONLRHEJXXVVRJQ-RTWAWAEBSA-N 405.502 2.060 0 40 HEAB Cn1cc([C@H](C(=O)O)N2CCN(Cc3ccncc3)CC2)c2cc(C(=O)O)ccc21 36357527 DWJXLAFMIGPCSG-HXUWFJFHSA-N 408.458 2.215 0 40 HEAB COc1ccc(OC)c([C@@H](C)NC(=O)c2nc(N3CCOCC3)ncc2Cl)c1 40123128 RDBWPHLRDCXJML-GFCCVEGCSA-N 406.870 2.475 0 40 HEAB C[C@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)n1nnc2ccccc2c1=O 44450502 SANAOLVRHUEQNY-RUJXFNLJSA-N 403.486 2.210 0 40 HEAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2ccccc2F)cc1 44802742 DBUNOYZDUKGVCI-UHFFFAOYSA-N 405.495 2.103 0 40 HEAB CC(C)(C)OC(=O)NCC1CCN(C(=O)[C@@H](Cc2ccccc2)n2cnnn2)CC1 60319917 GFHNSRUQBZHGFK-GOSISDBHSA-N 414.510 2.220 0 40 HEAB CCc1nnc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n12 64871600 VBJWRGFVSFIVLV-UHFFFAOYSA-N 405.414 2.017 0 40 HEAB COC(=O)CN1CCCN(CCC(=O)Nc2ccc(Br)cc2F)CC1 72311975 XSOJFZFUOJVVIO-UHFFFAOYSA-N 416.291 2.098 0 40 HEAB C[C@H](NC(=O)CN1CC[C@]2(CCC1=O)NC(=O)c1ccccc1O2)c1cccs1 72326071 IVFAYQJPLRMYEI-LHSJRXKWSA-N 413.499 2.457 0 40 HEAB CCO[C@@H](C)c1noc(CN2CCCN([C@H](C(N)=O)c3ccc(F)cc3)CC2)n1 78950345 CCMYASNLCXSHDR-KSSFIOAISA-N 405.474 2.041 0 40 HEAB C[C@@H](NC(=O)N1CCN(c2cccc(Cl)c2)CC1)C(=O)NCc1cccnc1 80337763 OIHXBHMQAKCPCZ-OAHLLOKOSA-N 401.898 2.272 0 40 HEAB CN1CCC[C@@H]1C(=O)N1CCN(CCC(=O)Nc2cccc(Br)c2)CC1 83877868 OLMQEBSYORSISS-QGZVFWFLSA-N 423.355 2.016 0 40 HEAB CN1CCN(C[C@H]2CN(c3nc(-c4cccnc4)nc4ccccc34)CCO2)CC1 95393100 YAONAPFSWDTXNY-IBGZPJMESA-N 404.518 2.144 0 40 HEAB C[C@H]1C[C@@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CCC1=O 95446999 UMGTUUAOFAXXGY-STQMWFEESA-N 414.911 2.305 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 97944586 VGORDRUIGKTDMY-PKIAMQTDSA-N 419.484 2.405 0 40 HEAB Cc1ccc(CNC(=O)CN2N=N[C@@H]3C(=O)N(c4cc(C)cc(C)c4)C(=O)[C@H]32)cc1 101083565 ZAEVOYHFMFTLEO-PMACEKPBSA-N 405.458 2.221 0 40 HEAB COc1ccc(CNc2c(N3CCN(Cc4ccccc4)CC3)c(=O)c2=O)cc1OC 101702341 GEPORLURMBCLOQ-UHFFFAOYSA-N 421.497 2.234 0 40 HEAB Cc1noc(C)c1CC(=O)Nc1nc(C(=O)NCc2nc(-c3ccccc3)no2)co1 211072921 XQOWAPBTVQJNFT-UHFFFAOYSA-N 422.401 2.441 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(F)cc2)c1 223059790 KXTOCRRTOZOOFK-ZDUSSCGKSA-N 410.467 2.341 0 40 HEAB CCCc1ccc(OCCNS(=O)(=O)c2ccc(OC)c(C(=O)NC)c2)cc1 224222325 KEDMKPGEQIRVHQ-UHFFFAOYSA-N 406.504 2.365 0 40 HEAB COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(C)(=O)=O)c1 225159837 ZKISLRHHBYRUAJ-AWEZNQCLSA-N 422.503 2.356 0 40 HEAB C[C@H](Oc1nn(-c2ccccc2)cc1Br)C(=O)NCc1ccn(C)n1 227159867 MXRZJGXHPROSMG-LBPRGKRZSA-N 404.268 2.452 0 40 HEAB NC[C@]1(C(=O)O)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242547856 KWQXUVPBYCWUBQ-NUJGCVRESA-N 409.847 2.038 0 40 HEAB COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OC 409096182 JOMMTAKJGSAMOA-OVCLIPMQSA-N 423.443 2.235 0 40 HEAB Cc1cnc(O)n1-c1ccc([C@@H](C)NC(=O)NCCNC(=O)c2cccnc2)cc1 514228816 KQQBQTNNPBVIDL-OAHLLOKOSA-N 408.462 2.072 0 40 HEAB NC(=O)C[C@]1(COc2ccc(Cl)cc2)CN(C(=O)COc2ccccc2)CCO1 585284163 HIKHDPJJOFCUGO-OAQYLSRUSA-N 418.877 2.271 0 40 HEAB C[C@H](OC(=O)C1=NN(c2ccccc2)C(=O)CC1)C(=O)NC(=O)NC1CCCCC1 4563246 BKDSPEMIMAIMIN-AWEZNQCLSA-N 414.462 2.260 0 40 HEAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2cccc(F)c2)c1 5505597 KDMVNDZVDJFQGS-MDZDMXLPSA-N 406.435 2.271 0 40 HEAB CCOc1cc(/C=c2/sc3nc(-c4cccnc4)nn3c2=O)ccc1OC(C)=O 6354938 ORASXIXJAYBPME-LICLKQGHSA-N 408.439 2.085 0 40 HEAB COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1nc[nH]n1 7111874 UFFGNCXKBJHAMR-UHFFFAOYSA-N 408.443 2.243 0 40 HEAB CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)NC(=O)NCc3ccco3)C2=O)cc1 7126933 CVFYEKZDPUGWOZ-NRFANRHFSA-N 412.446 2.025 0 40 HEAB CNS(=O)(=O)c1cc(NC(=O)c2ccc(CN3CCCC3=O)cc2)ccc1C 7273340 PRVBROIQXDSIQJ-UHFFFAOYSA-N 401.488 2.278 0 40 HEAB Cc1cc(S(N)(=O)=O)cc(NC(=O)[C@H](C)NC(=O)c2ccccc2Cl)c1C 8124023 KEBHKKLXKYNZKL-LBPRGKRZSA-N 409.895 2.361 0 40 HEAB CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2C1 8840376 FCAGJNFNVZLKBA-UHFFFAOYSA-N 416.471 2.473 0 40 HEAB C[C@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)Nc1ccc(N(C)C)cc1 9161936 CVAOUIADNJTFKA-WBAXXEDZSA-N 415.490 2.188 0 40 HEAB COc1cc(C(=S)N2CCN(c3ccccc3F)CC2)ccc1OCC(N)=O 9189230 FINLKVDGIHZVSB-UHFFFAOYSA-N 403.479 2.196 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)c(F)c1 10393831 SMPJCTZLZSTSJH-UHFFFAOYSA-N 419.478 2.362 0 40 HEAB COc1cn(-c2ccccc2)nc1C(=O)NCc1cccc(NS(C)(=O)=O)c1 10548862 ZPAKLIXAFFJCOM-UHFFFAOYSA-N 400.460 2.182 0 40 HEAB CN1CCN(NC(=O)/C(=C/c2cn(C)c3ccccc23)NC(=O)c2ccccc2)CC1 12324488 DAJVEEDZZMJTKW-PGMHBOJBSA-N 417.513 2.228 0 40 HEAB Cc1cc(NC(=O)c2ccco2)n(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1 12444298 WHFNUJPUKCFKJQ-UHFFFAOYSA-N 401.386 2.448 0 40 HEAB COc1ccc(S(=O)(=O)NC2CC2)cc1NCC(=O)Nc1ccc(F)c(F)c1 12540037 VXSXJQLUOBNUPI-UHFFFAOYSA-N 411.430 2.465 0 40 HEAB COc1ccc(C(=O)COC(=O)c2sccc2S(=O)(=O)NC2CC2)cc1F 12926063 MQTZFAZFQMKQFJ-UHFFFAOYSA-N 413.448 2.376 0 40 HEAB O=C1CC[C@@H](C(=O)N2CCC(c3nc4ccccc4cc3C(=O)N3CCCC3)CC2)N1 13267590 YHEYSDGECUHYPH-FQEVSTJZSA-N 420.513 2.455 0 40 HEAB CC1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)CC1 13811699 BBSZBNLWGUMGAN-UHFFFAOYSA-N 415.925 2.367 0 40 HEAB Cc1cc(C)cc(OCCN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)c1 14123244 VWVSGMVIHOKREJ-OAQYLSRUSA-N 406.446 2.125 0 40 HEAB C[C@@H]1C(=O)N(CN2CCN(C(=O)OC(C)(C)C)CC2)C(=O)N1c1ccc(F)cc1 14197683 YHDAHCPFIHKMAJ-CQSZACIVSA-N 406.458 2.493 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cc1cnn(-c2ccccc2)c1 14899355 ZKBBYGCVGKOJLX-UHFFFAOYSA-N 414.487 2.312 0 40 HEAB CC(=O)N1CCc2c(O)nc([C@@H]3CCCCN3C(=O)Cc3cccs3)nc2C1 19018974 FHDXDTBWXQFZIV-KRWDZBQOSA-N 400.504 2.445 0 40 HEAB COc1cc(OC)c(OC)cc1CN1CCc2nc(-c3ccncc3)[nH]c(=O)c2C1 19595001 GUPQZCBDFPILIO-UHFFFAOYSA-N 408.458 2.416 0 40 HEAB CCn1c(C)cc(O)c([C@H](c2ccc(SC)cc2)N2CCN(CCO)CC2)c1=O 22697266 KYTLAVDPTNLVTJ-NRFANRHFSA-N 417.575 2.303 0 40 HEAB Cc1cc(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCOCC2)ccc1F 22851202 GJPKEMGUODKSEE-GOSISDBHSA-N 422.478 2.215 0 40 HEAB COc1cc([C@@H](c2sc3nc(C)nn3c2O)N2CCOCC2)cc(OC)c1OC 23158010 SZPGIAZIAUGXKD-HNNXBMFYSA-N 420.491 2.252 0 40 HEAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1c(F)cccc1F 24983281 PXYLHOXDBJEFNK-UHFFFAOYSA-N 404.417 2.353 0 40 HEAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2ccccc2F)cc1C 28209870 JGJKBSZISSFOEC-MRXNPFEDSA-N 406.435 2.461 0 40 HEAB COc1cccc([C@H](NC(=O)CN2C(=O)CCOc3ccccc32)c2nccn2C)c1 29095176 PNGNUHPQNVFXLZ-QFIPXVFZSA-N 420.469 2.450 0 40 HEAB O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccc(Br)cc1F 32333732 RWQAUWOYDWGQSS-UHFFFAOYSA-N 422.302 2.320 0 40 HEAB C[C@]1(C(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)CC1(Cl)Cl 36264389 CWCKIAGTPQIPER-CQSZACIVSA-N 413.273 2.382 0 40 HEAB CN(C)S(=O)(=O)c1ccc(CNC(=O)C(=O)Nc2cccc3ccccc23)cc1 42073391 BQJPYRDRICPIPX-UHFFFAOYSA-N 411.483 2.345 0 40 HEAB Cc1nc(CN2CCN(C(=O)COc3ccc4c(c3)CCC(=O)N4)CC2)cs1 42360459 AVZMIZPMFCPVAN-UHFFFAOYSA-N 400.504 2.059 0 40 HEAB Nc1c(-c2ccccn2)nsc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 49007857 BDNSAFLSPCQWHB-UHFFFAOYSA-N 423.498 2.474 0 40 HEAB CCNC(=O)NC(=O)[C@@H](c1ccccc1)N1CCC(NC(=O)c2ccccc2)CC1 57891728 XMOPIQSKRGEAFH-HXUWFJFHSA-N 408.502 2.468 0 40 HEAB O=C(NC[C@@H]([C@H]1CCOC1)N1CCOCC1)Nc1cccc(CN2CCCC2)c1 58297354 XWUFCHHOBGXQAD-FPOVZHCZSA-N 402.539 2.141 0 40 HEAB Cc1nn(C)c2c1[C@H](c1c(C)nn([C@]3(C)CCS(=O)(=O)C3)c1C)SCC(O)=N2 61719277 QMEKPHRXFODZAL-FUHWJXTLSA-N 423.564 2.500 0 40 HEAB C[C@H](NC(=O)c1ccncc1)C(=O)N1Cc2ccccc2O[C@@]2(CCCN(C)CC2)C1 72395006 XHUQMBACQWEGIC-MHECFPHRSA-N 422.529 2.476 0 40 HEAB CN(CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)[C@@H](CCO)c1ccccc1 78947736 IUALBJSYERBZKF-RTWAWAEBSA-N 416.543 2.262 0 40 HEAB C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1cc(C(F)(F)F)cc3c1OCC(=O)N3)CS2 79015587 JCBVYEJHBYJZOM-BZNIZROVSA-N 415.393 2.429 0 40 HEAB C[C@H]1CCCN(c2ncc3c(n2)[C@H]2CN(C(=O)CC(C)(C)C)C[C@H]2S(=O)(=O)C3)C1 96252031 RPZZIDKBWIYEHR-BHYGNILZSA-N 420.579 2.372 0 40 HEAB CCc1ccc(C(=O)N2CCc3nc(N4CCOCC4)nc(N(C)C)c3CC2)cc1 96254874 YMODPNFSDQGBRB-UHFFFAOYSA-N 409.534 2.183 0 40 HEAB COc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(Cc4ccco4)C[C@@]34C=C[C@H]2O4)cc(OC)c1 101435097 NVHODPDGIAIPHZ-YXTQBTIXSA-N 410.426 2.218 0 40 HEAB COc1cc2c(cc1OC)CN([C@@H]1CC(=O)N(c3ccc4c(c3)OCCO4)C1=O)CC2 102332089 FMICWEJMVTUMAQ-QGZVFWFLSA-N 424.453 2.165 0 40 HEAB COc1cc([C@@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)[nH]c(=O)n3C)ccc1O 102647606 MRZZGIZRYPHYLE-OAHLLOKOSA-N 403.394 2.337 0 40 HEAB COCCN1CC2(CCN(C(=O)Nc3cccc(C)c3)CC2)[C@@]2(CCNC2=O)C1 107181693 DWKSNQHCZCDCLM-QFIPXVFZSA-N 400.523 2.077 0 40 HEAB Cc1cc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)ccc1NS(C)(=O)=O 113941945 YRXDGWAUTQOLBU-UHFFFAOYSA-N 402.520 2.371 0 40 HEAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1 169615958 JDKNTCHPCSEBHB-SJUWDNSESA-N 400.434 2.310 0 40 HEAB Cc1ccccc1OC[C@H](C)NC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 219244104 OMMOMVUJEUSHKL-INIZCTEOSA-N 423.510 2.331 0 40 HEAB O=C(Nc1ccc(Cl)cc1)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 224330670 GKGNROSMPLPTME-UHFFFAOYSA-N 402.886 2.321 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCCN1CCc2ccccc21)Cc1ccccc1 225277595 ZYMDEBMTQPCNRO-UHFFFAOYSA-N 401.532 2.017 0 40 HEAB COC(=O)[C@H]1CCCCN1CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F 230201828 PBFUAIWKEXANQO-CABCVRRESA-N 413.396 2.320 0 40 HEAB COc1ccc([C@H]2C[C@@H](NC(C)=O)CC3(CCOCC3)O2)cc1CN1CCOCC1 257324843 WQKSVRNTQGLUOM-IFMALSPDSA-N 418.534 2.433 0 40 HEAB CSCC[C@@H](C(=O)Nc1n[nH]c(C(C)C)n1)n1c(O)nc2ccccc2c1=O 524733454 LCMZLYIRVMKZAX-ZDUSSCGKSA-N 402.480 2.277 0 40 HEAB COc1cc(OC)cc(C(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1 3528619 CJPAYRXWQPQNJW-UHFFFAOYSA-N 418.494 2.095 0 40 HEAB COc1ccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)cc1 4156556 QWZASYGGEXFFEY-RNEXODBNSA-N 413.470 2.477 0 40 HEAB Cc1cc(NC(=O)CSCC(=O)OCC(=O)N[C@H]2CCCc3ccccc32)no1 5786640 MYUNJTNOWGNEGW-INIZCTEOSA-N 417.487 2.392 0 40 HEAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnc(C)n2N)cc1 6510795 PERSNKGSNGFSFZ-UHFFFAOYSA-N 412.475 2.292 0 40 HEAB CN(Cc1nc(-c2ccccc2)no1)C(=O)CN(C)S(=O)(=O)c1ccccc1 6670090 BQVYJHUKAJATJI-UHFFFAOYSA-N 400.460 2.016 0 40 HEAB COc1ccccc1N1CCN(C(=O)COCC(=O)Nc2ccc(F)cc2)CC1 6955236 BIUKLXANIXIJMP-UHFFFAOYSA-N 401.438 2.138 0 40 HEAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1c(OC)cccc1OC 7183576 YKAWMAGTFLXFPO-UHFFFAOYSA-N 409.416 2.278 0 40 HEAB O=C(Nc1ccnn1Cc1ccccn1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 7986391 WTNKCVGJJQYHPH-OAHLLOKOSA-N 419.441 2.089 0 40 HEAB CCOc1cc(/C=N/NC(=O)c2cc(OC)cc(OC)c2)ccc1OCC(=O)O 8811147 NJXDXDPYJSQRTK-SRZZPIQSSA-N 402.403 2.330 0 40 HEAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NCCc1ccc(Br)s1 10502774 KNPFDZZZDPNYJC-UHFFFAOYSA-N 422.304 2.263 0 40 HEAB CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccccc2SC(F)F)c1 11984588 KAWSLCQNMGCUCJ-UHFFFAOYSA-N 417.459 2.052 0 40 HEAB CCc1n[nH]c(C(=O)N[C@H]2C[C@H]3CCN(S(=O)(=O)c4ccc(C)cc4)[C@@H]23)c1C 12088249 LRUCNPRHHTVTSW-DKSSEZFCSA-N 402.520 2.170 0 40 HEAB CCc1cc(CC)n(-c2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2CC)n1 12232146 XLJCARFOKIYPLP-UHFFFAOYSA-N 424.480 2.415 0 40 HEAB CCOC(=O)N1CCC(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)CC1 12551031 AWZAUVYOCKRJCW-UHFFFAOYSA-N 404.492 2.186 0 40 HEAB CC[C@H](C)NC(=O)CN(CC(=O)N[C@@H](C)CC)S(=O)(=O)c1ccc(C)c(C)c1 12729107 CWFZDOUXSNMJGZ-IRXDYDNUSA-N 411.568 2.124 0 40 HEAB Cc1cc(C)nc(N2CCN(S(=O)(=O)c3ccccc3Br)CC2)n1 12936858 VCDFYSPGCNMCNC-UHFFFAOYSA-N 411.325 2.367 0 40 HEAB Cc1cc(O)c(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)[nH]n2)cc1C 13121739 XSGRYYXNUIGHFE-UHFFFAOYSA-N 414.487 2.019 0 40 HEAB O=C(O[C@H]1CCCCN(C(=O)c2ccc(F)cc2)C1=O)c1ccc(-n2cnnn2)cc1 16247918 RHQCDMYTPJMGQO-SFHVURJKSA-N 423.404 2.180 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(NC(C)=O)c2)cc1C 16283074 CLSJSGNXWRKARY-UHFFFAOYSA-N 405.476 2.221 0 40 HEAB COCCCN1C(=O)N=C(O)/C(=C2\C[C@H](c3ccc(Cl)cc3)N(C(C)=O)N2)C1=O 17028573 JPMAFFJEMGNVKR-VZHUHSAUSA-N 420.853 2.347 0 40 HEAB Cn1ncc2c(=O)n(CC(=O)N3c4ccccc4OC[C@H]3c3ccccc3)cnc21 17180506 AZWNJJKLQRCQBN-SFHVURJKSA-N 401.426 2.297 0 40 HEAB NC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CN(C(=O)c2cccnc2)CCO1 19331770 CEEIWMKNAKERJM-HSZRJFAPSA-N 402.454 2.083 0 40 HEAB O=C(c1cccnc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 19347265 DRXFBFOAXRNABZ-UHFFFAOYSA-N 414.465 2.289 0 40 HEAB CC(C)C(=O)N1CCN(S(=O)(=O)c2cnc(-c3cccnc3)nc2C(C)C)CC1 19451691 PZBSDTMIRDHXFK-UHFFFAOYSA-N 417.535 2.151 0 40 HEAB CN(Cc1cc(N(C)C)nc([C@@H]2CCCNC2)n1)C(=O)c1ccc2c(c1)OCCO2 19709672 FIRTYAJKPQDNJT-MRXNPFEDSA-N 411.506 2.053 0 40 HEAB CCOc1ccc(NC(=O)CN(C)C(=O)CCNC(=O)c2ccco2)cc1OCC 23532754 NXZIIVCFNZICOT-UHFFFAOYSA-N 417.462 2.294 0 40 HEAB COC(=O)CCCCCNC(=O)c1ccc(OC)c(S(=O)(=O)NC(C)(C)C)c1 24465692 MMOOILILCIHFAH-UHFFFAOYSA-N 414.524 2.235 0 40 HEAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)C(=O)c1ccc(F)cc1 31311529 YTEJBXXCJCBOIH-CYBMUJFWSA-N 408.451 2.377 0 40 HEAB CC(C)n1ncc2cc(C(=O)O[C@@H](C)C(=O)Nc3sccc3C(N)=O)cnc21 32866038 LOGNWFIPAZQLPX-JTQLQIEISA-N 401.448 2.357 0 40 HEAB CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(F)cc2)c2c(n(C)c(=O)n(C)c2=O)N1 39888772 WWVJKLBRAOAMBZ-INIZCTEOSA-N 401.438 2.254 0 40 HEAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c1 44839651 CKTVUJVTULHYLU-UHFFFAOYSA-N 423.466 2.254 0 40 HEAB CCOC(=O)c1ccc(NC(=O)C(=O)NCC(=O)Nc2ccc(Cl)cc2)cc1 47081152 CTAOSYXOJNHSFX-UHFFFAOYSA-N 403.822 2.210 0 40 HEAB C[C@@H]1C[C@@H](C)CN(Cc2ccc(CNC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)C1 48309895 QNDZLZULGKAQFG-QZTJIDSGSA-N 421.607 2.452 0 40 HEAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N1CCCCC1 65615093 AURFICMYTMNMDV-PBHICJAKSA-N 421.925 2.470 0 40 HEAB OCCN1CCN(C[C@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 82055729 YROSPBQXYVDYAU-NRFANRHFSA-N 406.473 2.042 0 40 HEAB COc1ccc(Cc2n[nH]c(NC(=O)[C@H]3CC(=O)N(c4ccc(OC)cc4)C3)n2)cc1 95477399 SAMSRDWFJKCJLQ-HNNXBMFYSA-N 421.457 2.404 0 40 HEAB Cn1cnc2c(N3CCOCC3)nc(C3CCN(C(=O)c4cccnc4)CC3)cc21 96267126 ANGFITVAIPCCEE-UHFFFAOYSA-N 406.490 2.220 0 40 HEAB COCCNC(=O)CN1[C@@H]2CC[C@@H]1c1cnc3cc(-c4ccc(OC)cc4)nn3c1C2 100755734 XSFLOHXQOXSZBD-OXQOHEQNSA-N 421.501 2.229 0 40 HEAB COc1cc(OC)c(NC(=O)NCc2nccc(N3CCOCC3)n2)cc1Cl 211096573 MBOWXFJTINNODA-UHFFFAOYSA-N 407.858 2.306 0 40 HEAB O=C(NCc1ccccc1)N1CCC(O)(c2csc(CN3CCOCC3)n2)CC1 225468355 SJOKGQSSWDOEOE-UHFFFAOYSA-N 416.547 2.169 0 40 HEAB biogenic,in-vitro Cc1ncsc1CN1CCC2(CC1)CCn1c2nn(Cc2ccccc2)c(=O)c1=O 306126315 DSIUEVKPYZLMND-UHFFFAOYSA-N 423.542 2.156 0 40 HEAB COCCCNC(=O)c1ccccc1NC(=O)c1ccccc1NS(C)(=O)=O 408615997 DSHRXPMFYRZCLZ-UHFFFAOYSA-N 405.476 2.077 0 40 HEAB O=C(O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)O)C1=O 409134931 OXWMKMPUDDOZRH-ONNFQVAWSA-N 416.205 2.033 0 40 HEAB O=C(NCc1ccon1)[C@@H]1CN(Cc2ccc(-n3ccnc3)cc2)CC12CCOCC2 585101965 LEASSSPRZMQJAY-NRFANRHFSA-N 421.501 2.405 0 40 HEAB C[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(Cc1cccc(F)c1)CC2 643566077 PKUOFCAVONITAF-KRWDZBQOSA-N 405.514 2.229 0 40 HEAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N[C@H]1C[C@H](CO)C1 1558485996 JTKYAYZVCNBBGW-SAABIXHNSA-N 422.934 2.418 0 40 HEAB CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@H]12 1642919320 OXAQYJHSVCEMKV-PPVURNQTSA-N 408.589 2.495 0 40 HEAB O=C(NCc1noc([C@@H]2CCC(=O)N2Cc2ccccc2F)n1)C1CCOCC1 1775963745 BFOORORFGKILKH-INIZCTEOSA-N 402.426 2.115 0 40 HEAB biogenic,in-vitro CSCC[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O 2621104 XXPHGAGLVULXFE-MRXNPFEDSA-N 412.467 2.449 0 40 HEAB COc1ccc(Cl)cc1NC(=O)c1nnn(CC(=O)Nc2ccccc2)c1N 2687341 MBZMOSDWFPZCJL-UHFFFAOYSA-N 400.826 2.413 0 40 HEAB COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(Cl)cc1Cl 2701627 SFOYDOZREGLEDG-ZDUSSCGKSA-N 410.257 2.395 0 40 HEAB COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)o1 2720203 ZSGMAHFHRPQIGF-STQMWFEESA-N 408.480 2.135 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)Nc1cc(N2CCCS2(=O)=O)ccc1C 5075787 DSLDWXGHUVZBAE-UHFFFAOYSA-N 414.480 2.483 0 40 HEAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)NC[C@@H](c1ccco1)N(C)C)C2=O 6602331 NNRSXFOCZRKHNK-LRAJWGHMSA-N 404.511 2.135 0 40 HEAB COCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCn2c1nc1ccccc12 6662310 IFEHRFRIRNPXEV-IBGZPJMESA-N 421.501 2.330 0 40 HEAB COCCCn1c(=O)c2sccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O 6679282 DMEHWEZXLZIHPD-UHFFFAOYSA-N 418.471 2.105 0 40 HEAB CN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccc(Cl)cc4)C[C@@H]32)C1=O 8695478 TXSPIEJPECODMB-XMSQKQJNSA-N 424.888 2.286 0 40 HEAB COc1ccc(S(N)(=O)=O)cc1C(=O)NCCCc1nc2ccccc2s1 9854762 XEFDIWWYSWKYDJ-UHFFFAOYSA-N 405.501 2.315 0 40 HEAB COc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)cc1 9857538 MCVNHSXCMKRLEX-UHFFFAOYSA-N 424.848 2.337 0 40 HEAB O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)C(=O)NC2=O 10021160 TXULYSHPWHPCQU-UHFFFAOYSA-N 406.847 2.416 0 40 HEAB COc1ccc(C(=O)Nn2cnc3c(cnn3-c3ccc(C)cc3)c2=O)cc1OC 10251426 ZVDZHCZYYCNFLL-UHFFFAOYSA-N 405.414 2.292 0 40 HEAB O=C(NCCc1nnc2ccccn12)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 11545787 ZLLFEIGKBDFYID-UHFFFAOYSA-N 415.409 2.091 0 40 HEAB O=C(NCCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccccc1F 11796340 IJZFJNNVUNCWBD-UHFFFAOYSA-N 423.485 2.237 0 40 HEAB COc1cc(CN2CCC(c3noc([C@@H]4CCC(=O)N4)n3)CC2)cc(OC)c1OC 12233946 DYXVQXZBVYAVEI-HNNXBMFYSA-N 416.478 2.426 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cccc3c2O[C@H](C)[C@@H]3C)CC1 12697246 LRZYQGFVPCWVHE-GXTWGEPZSA-N 419.503 2.323 0 40 HEAB Cc1c(CC(=O)N[C@H]2C=CS(=O)(=O)C2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 12894389 ZPNVVNRWKLIAKY-AWEZNQCLSA-N 417.483 2.174 0 40 HEAB biogenic O=C(CCCc1nc2ccccc2c(=O)[nH]1)NCC(=O)Nc1ccc(F)c(F)c1F 13015412 QAVSAQPYCDXIHT-UHFFFAOYSA-N 418.375 2.418 0 40 HEAB O=C(CCCc1ccncc1)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1 19375899 JBQLYSNGBQYMSE-UHFFFAOYSA-N 406.486 2.168 0 40 HEAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)NCCc1ccccc1 22252561 KRIUTFMCZBGINT-UHFFFAOYSA-N 406.504 2.462 0 40 HEAB O=S1(=O)CC[C@H](N2CCN(Cn3c(=S)oc4cc(Cl)ccc43)CC2)C1 22921871 VUNLDMWYYDZYFY-ZDUSSCGKSA-N 401.941 2.379 0 40 HEAB CCOC(=O)CSc1nnc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)s1 22967828 FRVHFHLQYIYAFU-UHFFFAOYSA-N 420.472 2.099 0 40 HEAB COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cccc(-n2cnnc2SC)c1 23151885 ZKISNUZDYGLNGZ-UHFFFAOYSA-N 420.472 2.497 0 40 HEAB COC(=O)CCCNC(=O)N1CCc2nc[nH]c2[C@H]1c1cc(OC)ccc1OC 32124512 VNENVYDQPMUVLC-LJQANCHMSA-N 402.451 2.037 0 40 HEAB biogenic COc1cc(C(=O)N[C@H]2CCC[C@H](C)[C@H]2C)ccc1OCC(=O)N1CCOCC1 34867713 WUSPYDMGPHPJMD-JZXOWHBKSA-N 404.507 2.487 0 40 HEAB C[C@@H]1CN(Cc2cccc(CNC(=O)COc3ccc4c(c3)CCC(=O)N4)c2)CCO1 70004354 PHOQMTMJGUXRDG-QGZVFWFLSA-N 423.513 2.487 0 40 HEAB CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(Oc3cnccn3)CC2)cc1 90607680 JWGRYBFOYNPNGY-UHFFFAOYSA-N 403.504 2.271 0 40 HEAB O=C(c1ncccc1C(F)(F)F)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 95457535 CXIDDFYHKZEBQF-UHFFFAOYSA-N 423.420 2.128 0 40 HEAB CCc1nc2ccc(C(=O)N3CCC(S(=O)(=O)c4nncn4C)CC3)cc2s1 96121834 NDHYHHYJFHSEAX-UHFFFAOYSA-N 419.532 2.066 0 40 HEAB CCOCCCNS(=O)(=O)c1ccc(NCCCOC(C)C)c(C(=O)O)c1 217643097 DQEMQGWKBDRXSW-UHFFFAOYSA-N 402.513 2.317 0 40 HEAB CNc1nc([C@H]2CCN(S(=O)(=O)c3ccc(F)c(C)c3)C2)nc2c1CN(C)CC2 257221180 DNVHDOFKANCWEP-AWEZNQCLSA-N 419.526 2.132 0 40 HEAB O=C(CN1CC[C@H](O)[C@]2(CCCO2)C1)Nc1ncc(Cc2ccccc2F)s1 257233294 GOQUHZWQDHBMBA-PXNSSMCTSA-N 405.495 2.427 0 40 HEAB Cc1cc(N2CC[C@](O)(CN(C)C(=O)c3cccc(CN)c3)C2)c2cnccc2n1 257236463 HCIHCPWEWAKHPR-QHCPKHFHSA-N 405.502 2.110 0 40 HEAB COc1ccc(-c2nnc3n2C2(CCN(Cc4cnn(C)c4)CC2)CN(C)C3)cc1 306140857 VFLGJNHTOMLWGR-UHFFFAOYSA-N 407.522 2.124 0 40 HEAB CN([C@@H]1CCCN(c2cccnn2)C1)S(=O)(=O)c1ccc(Br)o1 546062508 LFKHNNKMZYOZFE-LLVKDONJSA-N 401.286 2.122 0 40 HEAB CN([C@H]1CCCN(c2cccnn2)C1)S(=O)(=O)c1ccc(Br)o1 546062509 LFKHNNKMZYOZFE-NSHDSACASA-N 401.286 2.122 0 40 HEAB COc1ccc(-c2nc([C@@H]3CCCN(C(C)=O)C3)no2)cc1S(=O)(=O)NC(C)C 547176484 HTEJMQZDUHAFMX-OAHLLOKOSA-N 422.507 2.158 0 40 HEAB COCCN1C(=O)CC2(CCN(C(=O)Nc3cccc(F)c3)CC2)n2nccc21 1772596100 CWZQNPADSRKOMU-UHFFFAOYSA-N 401.442 2.429 0 40 HEAB Brc1cnc(N2CCN(c3cc(C4CCOCC4)ncn3)CC2)nc1 1888844321 CXXUVRGJLHJPCN-UHFFFAOYSA-N 405.300 2.250 0 40 HEAB CCc1ccc(C(=O)N2CC[C@@]3(CCc4nnc(C(=O)NCC5CC5)n4CC3)C2)cn1 2055793255 GXLXZADDWCRHOJ-HSZRJFAPSA-N 422.533 2.244 0 40 HEAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OC(C)C 1012908 CVBHNSVVUZHIQQ-GZTJUZNOSA-N 420.487 2.378 0 40 HEAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3C)cc2C1=O 1960782 FYLLBEUYTVKKME-UHFFFAOYSA-N 410.426 2.423 0 40 HEAB CCn1ncc(NS(=O)(=O)c2ccc3ccccc3c2)c1C(=O)N1CCOCC1 2804780 JIYMZDGYXUURPS-UHFFFAOYSA-N 414.487 2.329 0 40 HEAB O=C1c2ccccc2C(=O)N1CCOC(=O)[C@@]12CCC(=O)N1c1ccccc1S2 3507869 ASVWZZJTVGIKRN-NRFANRHFSA-N 408.435 2.455 0 40 HEAB O=C1C[C@H](n2nnn(-c3ccc(OC(F)(F)Cl)cc3)c2=S)[C@@H]2CO[C@H]1O2 4581276 KMALVPFANQZSFI-DLOVCJGASA-N 404.782 2.222 0 40 HEAB O=C(CSc1nn(-c2ccccc2)c(=S)s1)N[C@@H]1CCS(=O)(=O)C1 4892934 YNVMNQKNGDPNDN-SNVBAGLBSA-N 401.560 2.059 0 40 HEAB COc1ccc(C)cc1N1CCn2c1nc1c2c(=O)n(Cc2ccccc2)c(=O)n1C 4945172 AJNDNCRQEQRVAO-UHFFFAOYSA-N 417.469 2.414 0 40 HEAB CC(=O)Nc1ccc2c(COC(=O)c3ccc(-n4cnnn4)cc3)cc(=O)oc2c1 6085482 ITSVGHRMINNCKK-UHFFFAOYSA-N 405.370 2.084 0 40 HEAB Nn1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1-c1ccc(Cl)cc1 6086003 YJHHFHOMUOONNJ-UHFFFAOYSA-N 416.894 2.430 0 40 HEAB COC(=O)COc1cc(Br)c(C(=S)N2CCOCC2)cc1OC 6380538 WHQXEIQQAGDKRZ-UHFFFAOYSA-N 404.282 2.017 0 40 HEAB Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1C(F)(F)F 6534323 MABMILVHLQARCN-UHFFFAOYSA-N 401.414 2.401 0 40 HEAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1-c1ccccc1 6862283 NJYWLPXZSMRGGI-KRWDZBQOSA-N 400.500 2.119 0 40 HEAB O=C(CCS(=O)(=O)c1ccccc1)OCC(=O)N1CCC(c2ccccc2)=N1 7780290 XSWRWIYFWGXFIM-UHFFFAOYSA-N 400.456 2.030 0 40 HEAB COc1cc([C@H]2C/C(=C3/C(=O)N(c4ccc(F)cc4)C(=O)N=C3O)NN2)ccc1O 8970800 KXFKIJSIRUXZQU-CLBVAXQTSA-N 412.377 2.456 0 40 HEAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H]([C@@H](C)O)N[C@]12C(=O)Nc1ccccc12 8995825 QMLNGBPKBHKELV-BVOYOSPQSA-N 415.877 2.494 0 40 HEAB biogenic O=C(c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1)N1CCOCC1 9378641 IRFURFSSTOSNQY-UHFFFAOYSA-N 418.471 2.121 0 40 HEAB CN(CC(=O)OCc1cc(=O)oc2cc(O)ccc12)S(=O)(=O)c1ccc(F)cc1 10239411 HJWZYSXTOWCQFR-UHFFFAOYSA-N 421.402 2.002 0 40 HEAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1cccc(F)c1 10275998 QXPUUHSXCHQFCF-UHFFFAOYSA-N 419.478 2.078 0 40 HEAB COc1cc(C(=O)NCCCN2C(=O)NC3(CCCC3)C2=O)ccc1OC(F)F 10424731 KTXWXBODOSQJGH-UHFFFAOYSA-N 411.405 2.281 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)Cc1ccc(Cl)cc1 10543716 QMCPMIZFSFNPLN-UHFFFAOYSA-N 414.936 2.483 0 40 HEAB C[C@H](C1CC1)N(CC(F)(F)F)C(=O)Cn1c(C(F)(F)F)ccc(C(N)=O)c1=O 10911777 MCPNQLAROATNBO-MRVPVSSYSA-N 413.318 2.155 0 40 HEAB Cc1ccc(Cn2c3c(=O)[nH]c(=O)n(C)c3n3c(-c4ccc(C)cc4)nnc23)cc1 10965323 LLEKWOGKVXHERO-UHFFFAOYSA-N 400.442 2.403 0 40 HEAB COc1ccc(C(=O)OCc2cccc(Br)c2)cc1S(N)(=O)=O 11106110 LEIZVTJNMCQOBH-UHFFFAOYSA-N 400.250 2.462 0 40 HEAB Cc1sc2nc(-c3ccc(C(=O)O[C@H](C)C(=O)NC(N)=O)cc3)nc(N)c2c1C 11306191 VYJHKOBQMGBDQK-SECBINFHSA-N 413.459 2.298 0 40 HEAB O=C(Nc1ccc(N2CCCCC2)nc1)C1CCN(c2ccc3nncn3n2)CC1 12552084 YDPLMBUCHOFTEG-UHFFFAOYSA-N 406.494 2.365 0 40 HEAB CCn1c(SCc2nc3ccccc3c(=O)n2C2CC2)nnc1N1CCOCC1 12793972 NUDBHYJGYLYDST-UHFFFAOYSA-N 412.519 2.472 0 40 HEAB C[C@@H]1Cc2cc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)ccc2N1S(C)(=O)=O 13004375 HRIACEUYYLMSLI-CYBMUJFWSA-N 419.478 2.247 0 40 HEAB CC(C)N(CC(N)=O)CC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 14927499 QAVLKXBSJDPKDJ-UHFFFAOYSA-N 423.561 2.143 0 40 HEAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC 15307141 NPFUNTIMHZLCIZ-UHFFFAOYSA-N 424.544 2.482 0 40 HEAB CCCS(=O)(=O)N1Cc2c(ncn2Cc2ccc(Cl)cc2)C[C@H]1C(=O)OC 15676446 OPODTICCJZAMCW-INIZCTEOSA-N 411.911 2.224 0 40 HEAB biogenic,in-vitro Cn1cnc2ccc(NC(=O)[C@@H]3CCN(S(=O)(=O)c4ccc(F)cc4)C3)cc21 19748039 GTXWMBIBZYELTR-CYBMUJFWSA-N 402.451 2.362 0 40 HEAB Nc1nc(N2CCCCC2)nc2c1[C@H](C(=O)Nc1ccc(F)c(F)c1)CC(=O)N2 19974075 IDUDMUFZMKCBFX-LLVKDONJSA-N 402.405 2.392 0 40 HEAB COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC(=O)OC)C12CCCCC2 20730967 VHGVBBQVCWVZIB-LJQANCHMSA-N 402.491 2.255 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)N(C)CC2CCCCC2)c1 22990006 INJIAOZLLBNOOA-UHFFFAOYSA-N 423.579 2.486 0 40 HEAB O=C(c1ccccc1)[C@H]([C@H](C(=O)c1ccccc1)N1CCOCC1)N1CCOCC1 23476857 QMKKFANVRFBEJP-SZPZYZBQSA-N 408.498 2.154 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C(N)=O)c3)C2)s1 25387537 RRTARFIXLFTRED-CQSZACIVSA-N 407.517 2.195 0 40 HEAB Cc1cc(C)c(C)c(SCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1C 25510662 DWMVVSQRRROFSF-SFHVURJKSA-N 410.605 2.344 0 40 HEAB O=C(CN1CCC(NC(=O)NC[C@H]2COc3ccccc3O2)CC1)Nc1ccccc1 26283294 XNUQVTGSJOWXMC-IBGZPJMESA-N 424.501 2.229 0 40 HEAB CC(=O)c1ccc(NC(=O)c2cccc(NC(=O)N[C@H]3CCS(=O)(=O)C3)c2)cc1 32087521 DEQKYUTTXCOTQR-SFHVURJKSA-N 415.471 2.450 0 40 HEAB Cn1c(=O)c2c(ncn2Cc2csc(Cc3ccc(Cl)cc3)n2)n(C)c1=O 32323539 HMQZHJVXUIZKIW-UHFFFAOYSA-N 401.879 2.183 0 40 HEAB COc1ccc(CCC(=O)NCc2ccccc2S(=O)(=O)N(C)C)cc1OC 32883796 SQHSMBOZFCDJTK-UHFFFAOYSA-N 406.504 2.203 0 40 HEAB Cc1ccc(OC[C@@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 44852997 NHVLVKMQQYGWDC-UZLBHIALSA-N 418.515 2.414 0 40 HEAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1CCN(c2nccs2)CC1 57399158 WSUGZYRRAWKXRJ-UHFFFAOYSA-N 407.927 2.016 0 40 HEAB Cc1cccc(N2CCN([C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1C 58157865 XXVZUZPFBJYFQM-KRWDZBQOSA-N 416.547 2.100 0 40 HEAB CC(C)(C)OC(=O)N1CCN(CN2C(=O)C(=O)N(CCC3=CCCCC3)C2=O)CC1 69921550 OUXCTEYKILSXHK-UHFFFAOYSA-N 420.510 2.178 0 40 HEAB O=S(=O)(NCC1CCN(c2cnccn2)CC1)c1ccc(Br)s1 70923179 WVYNGDUWGXZKPV-UHFFFAOYSA-N 417.354 2.496 0 40 HEAB O=S(=O)(NC1CCN(C[C@H](O)c2ccc3c(c2)OCO3)CC1)c1ccc(F)cc1 71810519 YPOMGDULXKDLQX-SFHVURJKSA-N 422.478 2.031 0 40 HEAB C[C@@](O)(CNC(=O)COc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1F 72285032 LFUODZOLYLOBLW-OAQYLSRUSA-N 404.413 2.494 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CCCC(=O)N(C)CCCn2ccnc2C)cc1 84290881 QVEKLPQLWPRMIA-UHFFFAOYSA-N 422.551 2.150 0 40 HEAB COC(=O)c1ccc(NC(=O)C(=O)NCCCn2ccnc2-c2ccccc2)cc1 90583505 HEZVMXSLHGVGLV-UHFFFAOYSA-N 406.442 2.482 0 40 HEAB O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2cc(-n3cccc3)ncn2)CC1 90607851 AGUMTWMMLVEHNK-UHFFFAOYSA-N 403.895 2.432 0 40 HEAB CCc1c(C)nc2n(c1=O)C[C@H](C(=O)Nc1ccc(N3CCOCC3)cc1)CS2 90609853 WFCJYNQWZBCQEV-HNNXBMFYSA-N 414.531 2.311 0 40 HEAB O=C(Cn1nc(-c2ccccc2)ccc1=O)NCCc1nc(-c2ccccc2)n[nH]1 95943950 VZRPHMCUPGRDDS-UHFFFAOYSA-N 400.442 2.054 0 40 HEAB Cn1cc(-c2nc([C@@H]3CCCCCN3C(=O)CNC(=O)c3ccccc3)no2)cn1 96001881 NOMBFCUBNMZOKY-KRWDZBQOSA-N 408.462 2.344 0 40 HEAB Cc1ccc(S(=O)(=O)N2CC[C@]3(C[C@@H]3C(=O)NCc3ccncc3)C2)cc1F 96227542 NORDRWDAXKCVQH-XLIONFOSSA-N 403.479 2.246 0 40 HEAB CC(C)n1c(CCCNC(=O)Cn2nnc3ccccc3c2=O)nc2ccccc21 96231814 JNJKIKQPRNUGFI-UHFFFAOYSA-N 404.474 2.471 0 40 HEAB COc1ccc(N2C(=O)C[C@@H](N3CCC(C(=O)Nc4ccccc4O)CC3)C2=O)cc1 101490831 YBAWIYWNNRJJJU-LJQANCHMSA-N 423.469 2.383 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c(C)c1 219667603 NGKLBOKCLUZJKF-UHFFFAOYSA-N 416.455 2.345 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1cccnc1 223434444 TZILIQDPGATIAV-UHFFFAOYSA-N 403.504 2.124 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)Nc2nnc(SC(C)C)s2)ccc1OC 223498569 GHLHHDBYAKOBGY-UHFFFAOYSA-N 402.523 2.208 0 40 HEAB O=C(NCC(=O)N1CC(n2cc(COc3ccccc3)nn2)C1)OCc1ccccc1 225628050 SPQSDZGDSUHSKW-UHFFFAOYSA-N 421.457 2.167 0 40 HEAB O=C(NC[C@H](O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1C(F)(F)F 240067786 SBRGTMXKDQTFLM-AWEZNQCLSA-N 410.348 2.265 0 40 HEAB Cc1ccccc1NC(=O)[C@H]1[C@@H]2C(=O)N(C3CC3)[C@H](C(=O)NC(C)(C)C)[C@@]23C=C[C@H]1O3 245230131 LZADWEVCNDFKDJ-QRYDCHBUSA-N 423.513 2.161 0 40 HEAB COc1ccccc1CN1CCOC[C@]2(CC[C@@H](CNC(=O)c3cccnc3)O2)C1 306125772 DBVZISPYSRIZPL-REWPJTCUSA-N 411.502 2.270 0 40 HEAB COCCCNC(=O)CN(C1CCCCC1)S(=O)(=O)c1cc(C)ccc1OC 408636233 MGSKBLBURROWKG-UHFFFAOYSA-N 412.552 2.480 0 40 HEAB COC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)c4cncnc4C3=O)cc2)cc1 408975772 NAXCBTFYNAZKQG-UHFFFAOYSA-N 402.366 2.316 0 40 HEAB CNC(=O)[C@H]1CN(C(=O)c2ccccc2Cn2cccn2)CCN1Cc1ccccc1 585261852 YEIJBMMBXDXTNN-JOCHJYFZSA-N 417.513 2.004 0 40 HEAB O=C(C[C@@H]1C(=O)Nc2c(F)cccc21)N[C@H](c1ccc(Cl)c(F)c1)c1nn[nH]n1 1138099626 BEYIKQLOQSVRST-ZUZCIYMTSA-N 418.791 2.463 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCC(c2cccc(N=c3cncc[nH]3)n2)CC1 2037633222 UHMYXJQAGLSWBW-UHFFFAOYSA-N 414.491 2.210 0 40 HEAB O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1ccccc1C(=O)NC1CC1 3472570 DKRSTIDIZIPPPA-UHFFFAOYSA-N 406.394 2.481 0 40 HEAB CN(C)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc1 3556837 HJYHKNFSDQUREL-HSZRJFAPSA-N 420.469 2.111 0 40 HEAB CC[C@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 4161165 IPQBUTZZBNIIKD-GFCCVEGCSA-N 421.498 2.303 0 40 HEAB COc1ccc(C2=NN3C(=NC(C)=C(C(N)=O)[C@H]3c3cc(OC)ccc3OC)N2)cc1 4279776 ZKKJFKAZTFPGSW-LJQANCHMSA-N 421.457 2.149 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)c3ccccc3S2(=O)=O)cc1 4940756 JEDBHYFTHZAXHM-LBPRGKRZSA-N 402.428 2.035 0 40 HEAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN12 8381419 VWBWVZNARLZMOM-MKXGPGLRSA-N 404.401 2.178 0 40 HEAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2cccnc2)n1C 8754307 XPCLAQBTPIKOSJ-UHFFFAOYSA-N 411.487 2.399 0 40 HEAB C[C@@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12 8996524 TTYCRIHEOOCSKV-MRXNPFEDSA-N 417.513 2.345 0 40 HEAB COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nccs3)n2C)cc1 9262455 OBIZWOXFEXIDBJ-UHFFFAOYSA-N 418.504 2.192 0 40 HEAB O=C(Cc1c[nH]c2ccccc12)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 9987538 YCVNUOLOMHWCNJ-UHFFFAOYSA-N 419.528 2.109 0 40 HEAB CSc1nc(C)c(CCC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c(=O)[nH]1 10384659 XAWOPJUOGFLLLL-LLVKDONJSA-N 409.533 2.014 0 40 HEAB COc1ccc2cc(CNC(=O)CCNS(=O)(=O)c3c(C)noc3C)ccc2c1 11125797 DJTJDSJZIMTOHO-UHFFFAOYSA-N 417.487 2.438 0 40 HEAB CCCn1cc(C(=O)N2CCC([C@@H]3Nc4ccccc4S(=O)(=O)N3)CC2)c(C)n1 12089418 YSQHGLWCFDZBHS-LJQANCHMSA-N 417.535 2.184 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)NC3CCCC3)CC2=O)c(OC)c1 12851820 VMWMRYIYKWDTGH-KGLIPLIRSA-N 404.463 2.047 0 40 HEAB C[C@H]1Oc2ccc(NC(=O)CCNS(=O)(=O)/C=C/c3ccccc3)cc2NC1=O 12904410 YVHIHZJRRLHGFL-IEZBTEQYSA-N 415.471 2.325 0 40 HEAB CN1CCN(c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccccc4Cl)C3)cn2)CC1 12918223 FVHNCKRHSAUIOB-HNNXBMFYSA-N 413.909 2.478 0 40 HEAB Cc1nc(SCc2ccc(C(=O)O)cc2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 12978148 FTGKCFXKDAWSMB-UHFFFAOYSA-N 414.487 2.445 0 40 HEAB COc1ccc([C@H](CNC(=O)c2nn(-c3ccccc3)nc2C)N2CCOCC2)cc1 14247306 FAQOIPCCDCVJMZ-NRFANRHFSA-N 421.501 2.388 0 40 HEAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1Cl 16449583 MOOLIOXSEHNCNL-UHFFFAOYSA-N 424.906 2.056 0 40 HEAB COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1 16684578 CENJRZJDIBNXQG-AZWQULSGSA-N 411.410 2.368 0 40 HEAB COc1cccc(OC)c1OCC(=O)N1CC[C@@H](c2cc(O)n3nc(C)cc3n2)C1 19129802 ADVOWZQQJVUTJT-CQSZACIVSA-N 412.446 2.155 0 40 HEAB CC[C@H](Oc1ccc2c(c1)OCO2)C(=O)N1CCC(O)(Cn2ccnc2C)CC1 19499355 MXXXFSWMKGUPLF-KRWDZBQOSA-N 401.463 2.131 0 40 HEAB O=C(NC1CCN(Cc2ccccn2)CC1)[C@H](c1ccc(F)cc1)N1CCOCC1 19717106 YRLZMAKTPGJMOM-QFIPXVFZSA-N 412.509 2.375 0 40 HEAB CCc1nc2sc([C@H](c3cccc(Cl)c3)N3CCN(CCO)CC3)c(O)n2n1 22578214 YJWOSGBZJMXQHQ-INIZCTEOSA-N 421.954 2.412 0 40 HEAB COc1ccc([C@H]2CCCN2C(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)cc1OC 23386409 LGAIVGHTSMZPOS-MRXNPFEDSA-N 409.442 2.071 0 40 HEAB CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)c1 29987140 OUPAYFAHMXPHFX-SFHVURJKSA-N 416.478 2.377 0 40 HEAB COc1ccc(N2C[C@H](C(=O)NC3CC(C)(C)NC(C)(C)C3)CC2=O)cc1OC 30617466 MFTLEWVHDUXCJO-CQSZACIVSA-N 403.523 2.482 0 40 HEAB CCOC(=O)C1=C(C)N=C(SCC(=O)O)N[C@H]1c1cc(OC)c(OC)c(OC)c1 33634281 HQDCCWXRCFTMMF-INIZCTEOSA-N 424.475 2.368 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)N(C)C3CCCCC3)CC2)cc1 35264466 ZGNSOOXQDGOZEK-GOSISDBHSA-N 407.580 2.481 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C)c(F)c3)CC2)cc1 36227485 JEYFUTBWKYTPLB-UHFFFAOYSA-N 421.494 2.088 0 40 HEAB COC(=O)C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1ccccc1 40070073 NNWXORBBLOJMBS-WBVHZDCISA-N 410.426 2.189 0 40 HEAB O=C(COCCOc1ccccc1)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1 40131054 LMJFKMKGFKUUQY-INIZCTEOSA-N 409.529 2.359 0 40 HEAB CCOC(=O)N1CCC(NC(=O)Cn2c(-c3ccc(F)cc3)nc(C)cc2=O)CC1 57522339 OLHLXRGPCMFKQL-UHFFFAOYSA-N 416.453 2.095 0 40 HEAB CCN(CC)C(=O)Cc1ccc(NS(=O)(=O)c2cnc3c(c2)c(C)nn3C)cc1 60353835 NOLYZDUUAQVTIU-UHFFFAOYSA-N 415.519 2.488 0 40 HEAB O=C(NCC1CCN(S(=O)(=O)c2cccnc2)CC1)c1cc(-c2ccco2)on1 70933374 CBKSKHQOTNMGPJ-UHFFFAOYSA-N 416.459 2.160 0 40 HEAB C[C@@](O)(CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)OCO2 77184628 MCLHQTNHXULMTD-MRXNPFEDSA-N 419.377 2.500 0 40 HEAB O=C(CN1C(=O)C(=O)N(C2CCCCC2)C1=O)NCCc1cccc2cccnc12 84493811 JDAINMINGDYQDI-UHFFFAOYSA-N 408.458 2.017 0 40 HEAB COC(=O)c1ccc(NC(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)cc1 89404685 OICRRGWFKLCFGZ-GOSISDBHSA-N 420.425 2.056 0 40 HEAB COCCN1CC2(CCN(C(=O)Nc3ccc(C)cc3)CC2)[C@]2(CCN(C)C2=O)C1 96144263 VSLAMWAFRAMUQS-HSZRJFAPSA-N 414.550 2.420 0 40 HEAB COc1cc(OC)cc(N2C(=O)[C@H]3N=NN(c4cc(OC)cc(OC)c4)[C@@H]3C2=O)c1 101260866 MNSZSQFUAPDRFK-ROUUACIJSA-N 412.402 2.219 0 40 HEAB C[C@H]1CCc2c(sc(N3C(=O)[C@@H]4[C@@H]5CC[C@H](O5)[C@@H]4C3=O)c2C(=O)NC2CC2)C1 102340806 LFLKOJFMBCEENL-OZQKBQIPSA-N 400.500 2.432 0 40 HEAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O 107553656 CWYAYSFJTFPMPU-BRWVUGGUSA-N 400.475 2.240 0 40 HEAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(C(=O)N(C)C)cc1 223108830 LUDWEGDUXFGCRG-CQSZACIVSA-N 419.503 2.190 0 40 HEAB CC[C@H](C(=O)Nc1nnc(SC)s1)N(c1cccc(OC)c1)S(C)(=O)=O 224549993 KARNDTYZWOZJTO-GFCCVEGCSA-N 416.550 2.452 0 40 HEAB Cc1cc(S(=O)(=O)NC[C@H]2COc3ccccc3O2)ccc1N1CCCC1=O 225263260 NPLSZUVLZKFTJS-HNNXBMFYSA-N 402.472 2.240 0 40 HEAB CC[C@@H]1CCCCN1CCCNC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1 225445488 AUKPGNMGZYGXSV-QGZVFWFLSA-N 411.568 2.232 0 40 HEAB Cc1ccc2c(c1)CN(C)C[C@]1(CCCN(C(=O)C[C@H]3CCS(=O)(=O)C3)C1)O2 247962315 FOGANOVRUKIBBY-UTKZUKDTSA-N 406.548 2.005 0 40 HEAB Cc1ccn2c(=O)c(C(=O)N3CCO[C@]4(CCCC[C@@H]4N4CCCC4)C3)cnc2c1 306140166 UMCQRENNTHRRAC-WMZHIEFXSA-N 410.518 2.253 0 40 HEAB Cc1ncsc1C(=O)N[C@@H]1CCCC[C@]12CN(Cc1ncccc1O)CCO2 306142548 XCQAWEIMGDWUOX-XLIONFOSSA-N 402.520 2.496 0 40 HEAB CCC1(CC)[C@@H](N(C)C(=O)CNS(=O)(=O)c2ccc3c(c2)COC3)C[C@H]1OC 532534911 VOOOYFHXRKFSJH-ZWKOTPCHSA-N 410.536 2.047 0 40 HEAB C[C@@H]1c2nc(CC(=O)N3CC=CC3)cn2CCN1C(=O)Cc1ccc2c(c1)CCCO2 585097369 JPJWVXOVKDISGV-QGZVFWFLSA-N 420.513 2.295 0 40 HEAB O=C1COc2ccc(S(=O)(=O)NC(=O)Cc3c(Cl)cccc3Cl)cc2N1 585274464 YERONGURSPWLEL-UHFFFAOYSA-N 415.254 2.372 0 40 HEAB Cc1sc(=O)n(CC(=O)N2CCCS(=O)(=O)C[C@@H]2C)c1-c1ccc(F)cc1 1538430962 CZPCVUUEDVMMMJ-LBPRGKRZSA-N 412.508 2.060 0 40 HEAB CN(C)c1nnc(-c2ccc(NC(=O)NCc3nc(-c4ccncc4)n[nH]3)cc2)o1 1623237460 YQFWNDBJNQMPAB-UHFFFAOYSA-N 405.422 2.304 0 40 HEAB COCCN1C(=O)CN(C2CCN(c3nc4c(F)cc(F)cc4s3)CC2)C1=O 1888876023 VTYCCUBLAFPIJN-UHFFFAOYSA-N 410.446 2.454 0 40 HEAB CC(=O)N1CCN(c2ncnc3[nH]cnc23)C[C@@H](Cc2cncc3ccccc23)C1 2037844252 QXQGDTHEHIGWMY-INIZCTEOSA-N 401.474 2.429 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CNC(=O)c2cccc(F)c2)cc1 3317486 WOQIYGYUIKMJFB-LBPRGKRZSA-N 401.394 2.084 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)c1ccc(F)cc1 3349576 ADALCPFSVQDIBF-UHFFFAOYSA-N 421.446 2.195 0 40 HEAB CSc1ncccc1C(=O)OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 3452528 HEAYNZXNTGFSBT-UHFFFAOYSA-N 412.471 2.397 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1 4569225 DXEZIYVOOHKIJY-GOSISDBHSA-N 415.515 2.211 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2cccs2)cc1C 4569619 MEGKCLAZMOLAQA-INIZCTEOSA-N 421.544 2.273 0 40 HEAB COC(=O)c1nnn(CC(=O)Nc2ccc(Oc3ccccc3)cc2)c1C(=O)OC 4969596 CNKDBZBBGZCLOM-UHFFFAOYSA-N 410.386 2.282 0 40 HEAB CCN(C(=O)COC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O)C1CCCCC1 5068016 DDBIWSPPATUHPI-YCRPNKLZSA-N 407.511 2.212 0 40 HEAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2c(c1)OCO2 5938459 LCHHTBWYILJGJK-UHFFFAOYSA-N 418.471 2.008 0 40 HEAB CCN1CCN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)CC1 6325870 JUGAJGSICNHBLJ-UHFFFAOYSA-N 405.495 2.185 0 40 HEAB CCN1CCN(C(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)CC1 6325891 ZGFDWUFVRXMYGH-UHFFFAOYSA-N 405.495 2.185 0 40 HEAB CC(C)(C)C(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 6673179 BLVKDGVSTBJERG-OLZOCXBDSA-N 410.517 2.105 0 40 HEAB CCOc1ccc(CN(C)CC(=O)NCC(=O)Nc2ccc(F)cc2)cc1OC 7686175 JGBWFASRGWSSFU-UHFFFAOYSA-N 403.454 2.420 0 40 HEAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)NN2CCOCC2)c1 7985447 YOJLQPICISHJLF-UHFFFAOYSA-N 409.895 2.142 0 40 HEAB COc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1C(=O)N1CCCCCC1 8016062 JZPWHMLITWVYMH-UHFFFAOYSA-N 420.535 2.277 0 40 HEAB CN(C[C@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 8393612 OSOAXSCHFZLUGQ-KRWDZBQOSA-N 416.499 2.383 0 40 HEAB COc1ccc(OC)c([C@H]2CCCN2C(=O)COc2cccc(-n3cnnn3)c2)c1 8561955 KHHGBUUROKFBAF-LJQANCHMSA-N 409.446 2.422 0 40 HEAB CCOc1ccc(S(=O)(=O)NCCn2nc(-c3cccs3)ccc2=O)cc1 8954896 PGLAFKMISVFHDS-UHFFFAOYSA-N 405.501 2.349 0 40 HEAB O=C(CCS(=O)(=O)Cc1ccccc1)Nc1ccccc1C(=O)N1CCOCC1 9614679 FMLSXAHZOTWGIZ-UHFFFAOYSA-N 416.499 2.103 0 40 HEAB CC(C)CNC(=O)c1ccccc1NC(=O)CSc1nnc(C(F)(F)F)n1N 11239750 QAUQPDULKGJEBE-UHFFFAOYSA-N 416.429 2.127 0 40 HEAB O=C(Nc1ccc2c(c1)OCCO2)c1cc(C2CC2)n([C@@H]2CCS(=O)(=O)C2)n1 12229856 BWFLQIDGIRLRTB-CQSZACIVSA-N 403.460 2.144 0 40 HEAB O=C1N[C@]2(CCOc3ccccc32)C(=O)N1C[C@H](O)COc1ccc(Cl)cc1 12917047 HWUICWZTBIFGJT-XOBRGWDASA-N 402.834 2.310 0 40 HEAB COc1ccccc1OCCNC(=O)CSc1nnnn1Cc1cccs1 12989046 MLRPOIVSRIJZAD-UHFFFAOYSA-N 405.505 2.079 0 40 HEAB CN(C)c1ccc(NC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)cc1 13724652 MGSFNGSPZMIXQI-MRXNPFEDSA-N 402.520 2.440 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)C[C@@H]2Oc3ccccc3NC2=O)cc1 14246036 JCRLWFXYOKSWSO-XIKOKIGWSA-N 411.414 2.305 0 40 HEAB Cn1ccnc1[C@H](NC(=O)c1cnc2n(c1=O)CCS2)c1ccc(Cl)cc1 16263175 KYELUJWZZOQKCA-CQSZACIVSA-N 401.879 2.255 0 40 HEAB CCn1cc(S(=O)(=O)N2CCO[C@@H](c3nc(Cc4cccs4)no3)C2)c(C)n1 19524665 WIRQUGRZUKXEGV-CQSZACIVSA-N 423.520 2.009 0 40 HEAB CC(=O)N1CC[C@](Cc2cc(-c3ccccc3)no2)(C(=O)N2CCCN(C)CC2)C1 19703563 SYWDLHQQVQUTFQ-HSZRJFAPSA-N 410.518 2.287 0 40 HEAB O=S(=O)(c1cn[nH]c1)N1CCC[C@@H]1c1cc(CCOc2ccccc2F)[nH]n1 19703774 IJQFMMIZVWLDSW-QGZVFWFLSA-N 405.455 2.419 0 40 HEAB CNc1nc([C@@H]2CCCN2C(=O)Cc2ccc(OC)cc2)nc2c1CN(C(C)=O)CC2 19707193 XTHNRXVXDFQSET-FQEVSTJZSA-N 423.517 2.338 0 40 HEAB CN(Cc1nc([C@H]2CCCNC2)cc(N(C)C)n1)C(=O)c1ccc2c(c1)OCCO2 19710100 QOXVVQSBXPPRJS-INIZCTEOSA-N 411.506 2.053 0 40 HEAB COc1ccc(NC(=O)c2cnc([C@H]3CCN(C(=O)c4cnn(C)c4)C3)nc2C)cc1 19766066 DRVYSRYGPYPQCL-HNNXBMFYSA-N 420.473 2.409 0 40 HEAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@H]3c1ccccn1 20308461 OAOLVCREPJNDGD-FQEVSTJZSA-N 421.453 2.074 0 40 HEAB COc1ccc(NC(=O)Cn2ccn(-c3ccc(C)c(C)c3)c(=O)c2=O)cc1OC 20488902 NXSFPMAZAQJAGL-UHFFFAOYSA-N 409.442 2.272 0 40 HEAB COc1ccc(N2C[C@H](C(=O)NCCc3nc4ccccc4[nH]3)CC2=O)c(OC)c1 22371567 YFGNUKIBJCLXTE-CQSZACIVSA-N 408.458 2.292 0 40 HEAB Cc1nc2sc([C@@H](c3ccc(Cl)cc3)N3CCN(CCO)CC3)c(O)n2n1 22458841 TWPHBJIXOWXEHU-OAHLLOKOSA-N 407.927 2.158 0 40 HEAB CC(=O)Nc1nc(COC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)cs1 23675441 FLLQHGVIPPDPFT-WYRIXSBYSA-N 422.507 2.282 0 40 HEAB CNC(=O)NC(=O)[C@H](c1ccccc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 23805749 BEUSHAQNHREWJD-KRWDZBQOSA-N 421.423 2.419 0 40 HEAB COc1ccc([C@@H]2CCCN2C(=O)Cn2nc(O)c3ccccc3c2=O)cc1OC 32895132 CKLNUUMHEXNOFR-KRWDZBQOSA-N 409.442 2.483 0 40 HEAB CS(=O)(=O)Nc1cc(-c2noc([C@@H]3CCCN3Cc3cccnc3)n2)ccn1 35425579 CNARVDDCCYFWAS-HNNXBMFYSA-N 400.464 2.235 0 40 HEAB biogenic,in-vitro Cc1cc(C)cc(NC(=O)C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 42079081 YQXWUAKRKRCMDJ-UHFFFAOYSA-N 415.515 2.343 0 40 HEAB COc1cccc(CCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 44906938 VAZQYTXZTPMGGL-FQEVSTJZSA-N 418.515 2.280 0 40 HEAB CC(=O)Nc1ccc2c(COC(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)cc(=O)oc2c1 57704271 PYHTWUJMHXCMPK-QRWLVFNGSA-N 416.455 2.249 0 40 HEAB CC(C)CN1C(=O)CO[C@H](c2ccc(NS(=O)(=O)c3ccccc3)cc2)[C@H]1CO 72321126 JDUBRGAHMAPKNV-TZIWHRDSSA-N 418.515 2.404 0 40 HEAB biogenic,in-vitro COc1cccc(-c2cc(C(=O)N3CC(=O)N(CCc4ccccc4)C(=O)C3)n[nH]2)c1 72328194 ARAINICWZNANGJ-UHFFFAOYSA-N 418.453 2.139 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)C2CCC(C(=O)OC)CC2)c1 95453090 QIVJUUJRIRSHLL-UHFFFAOYSA-N 412.508 2.341 0 40 HEAB O=C(CCN1Cc2ccccc2C1=O)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2 96113919 UROXJTXLJHLSRY-IBGZPJMESA-N 418.453 2.228 0 40 HEAB biogenic O=C([C@@H]1CC(=O)N(c2n[nH]c3ccccc23)C1)N1CCN(Cc2ccccc2)CC1 96344032 KHJRFYZRKJVOAA-GOSISDBHSA-N 403.486 2.260 0 40 HEAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Cl)cc4)[C@H]3C2=O)cc1 101416429 SXYCKERZUGOHDE-DLBZAZTESA-N 413.821 2.281 0 40 HEAB COc1ccccc1CCNc1c(N2CCN(Cc3ccccc3)CC2)c(=O)c1=O 101690883 JGPISUSJEOUFMF-UHFFFAOYSA-N 405.498 2.268 0 40 HEAB COc1cccc(N(CC(=O)NC2CCN(C)CC2)S(=O)(=O)c2ccccc2)c1 113932866 LGLMFBGYVYXUGZ-UHFFFAOYSA-N 417.531 2.101 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)NCc2ccc(OC)c(OCC)c2)ccc1OC 223851464 CJFZPOJBRIECRV-UHFFFAOYSA-N 422.503 2.331 0 40 HEAB C[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1ccccc1)S(C)(=O)=O 225030244 BEIPOGWXHDQYRM-GFCCVEGCSA-N 405.501 2.393 0 40 HEAB FC(F)(F)c1cc(N2CCCCC2)nc(NC(=S)NCCN2CCOCC2)n1 225905453 MBMZKBPIQOVASE-UHFFFAOYSA-N 418.489 2.104 0 40 HEAB Cc1ccc(CNC(=O)[C@@H]2CN(C)CC3(CCN(Cc4cccnc4)CC3)O2)cc1 306142508 XBDDGWADJYUSQO-QFIPXVFZSA-N 408.546 2.372 0 40 HEAB COc1ccc(NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)c(OC)c1 408680181 PASMTRZDPWOTHJ-UHFFFAOYSA-N 400.403 2.387 0 40 HEAB CN1c2cc(F)c(NC(=O)c3cccc(-n4cccn4)c3)cc2N(C)S1(=O)=O 575610783 AIGKYQQLRGXSIT-UHFFFAOYSA-N 401.423 2.395 0 40 HEAB O=C(NCCN1CCS(=O)(=O)CC1)C1(c2cccc(C(F)(F)F)c2)CCCC1 642353814 LQZIWSMBLUMGPT-UHFFFAOYSA-N 418.481 2.364 0 40 HEAB O=C([C@H]1CCCN(c2ncc3cc(Br)ccc3n2)C1)N1CCOCC1 1889139872 TUSNLFPDISAYSR-ZDUSSCGKSA-N 405.296 2.468 0 40 HEAB CCc1nc2ccccc2n1CCC(=O)N(C)C[C@@]1(O)CCCN(c2cnccn2)C1 2037883890 BHNHWBZCABIOFC-QHCPKHFHSA-N 422.533 2.269 0 40 HEAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2N)cc1OC 3283468 RNPYJMVZDOXXLS-UHFFFAOYSA-N 415.475 2.416 0 40 HEAB Cc1ccc(N2C[C@@H](NC(=O)N3CCN(C(=O)c4ccco4)CC3)CC2=O)cc1C 4373178 MYZDJOCSQOTXII-KRWDZBQOSA-N 410.474 2.169 0 40 HEAB O=C1CC[C@@H](C(=O)N(C[C@@H]2CCCO2)C2(C(=O)NC3CCCCC3)CCCCC2)N1 4571607 ABRHSPDWHVCBLZ-OALUTQOASA-N 419.566 2.424 0 40 HEAB COc1ccc(NC(=O)Cn2c(-n3nc(C)cc3C)nc(C)c(C)c2=O)c(OC)c1 4853425 OZZACYRCUNVFKW-UHFFFAOYSA-N 411.462 2.319 0 40 HEAB COc1ccccc1C(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)NC2CC2)c1 6610795 ZLIHCRVURMTJRS-UHFFFAOYSA-N 419.455 2.184 0 40 HEAB CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCCO 6810733 APOPDNXXULGSFB-HSZRJFAPSA-N 404.422 2.241 0 40 HEAB O=c1cc(Cn2nnc(-c3ccc(F)cc3)n2)nc2ccc(Br)cn12 7606930 MFAHTGSMCFQBOT-UHFFFAOYSA-N 401.199 2.298 0 40 HEAB CS(=O)(=O)N1CCc2cc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)ccc21 8074609 YPSLSRGJRIEIGL-SFHVURJKSA-N 403.504 2.169 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 9108912 PGKZDBLPSWBQQE-CCKFTAQKSA-N 423.469 2.089 0 40 HEAB biogenic CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2nccnc2N)sc2c1CCCC2 10139344 CKYZEMAIMFZBIT-JTQLQIEISA-N 418.475 2.360 0 40 HEAB COC(=O)c1cccc(NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)c1 10295936 JEUKDUIIKAFIDY-ZDUSSCGKSA-N 406.460 2.275 0 40 HEAB COc1cc(C(=O)N2CC[C@@H](c3cc(O)n4nc(C)cc4n3)C2)cc(OC)c1OC 12162027 JNOSRUCAJCNTCA-CYBMUJFWSA-N 412.446 2.399 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)N2C[C@H](C)O[C@H](C)C2)ccc1C 12620846 JVUCHMAVBRTZSM-BBWFWOEESA-N 411.568 2.462 0 40 HEAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cnn1-c1ccccc1 12804420 MTSQOVKIYLCLPR-UHFFFAOYSA-N 410.499 2.327 0 40 HEAB O=C(NCC(=O)N1CCc2ccccc2C1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13235794 MSLKESFZVMNMLL-HXUWFJFHSA-N 420.469 2.048 0 40 HEAB CS(=O)(=O)c1ccc2nc(NS(=O)(=O)c3ccc(C(=O)O)cc3)sc2c1 13565489 SKYCJAIYDURWIR-UHFFFAOYSA-N 412.470 2.199 0 40 HEAB CC[C@@H](C(=O)c1ccccc1)n1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C 13583384 MKSAZFCBTRJFCT-INIZCTEOSA-N 409.490 2.258 0 40 HEAB C[C@@H](CO)NC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 13684539 KAMGZDZIJXIQIK-JTQLQIEISA-N 409.464 2.347 0 40 HEAB O=C(NCC(=O)N1CCC[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)C1)c1ccccc1 13685841 XECGWESTPISHSX-QGZVFWFLSA-N 423.469 2.065 0 40 HEAB COc1ccc(S(=O)(=O)NCc2ccncc2)cc1C(=O)N1CCC(C)CC1 14397170 YJVPXFKYCDJCOJ-UHFFFAOYSA-N 403.504 2.441 0 40 HEAB Cc1csc([C@H](Cc2cccs2)NC(=O)[C@H]2CC(=O)N(CCN(C)C)C2)n1 19240027 HPGFJRATKNEXLP-HOCLYGCPSA-N 406.577 2.323 0 40 HEAB CCN(CC)C(=O)[C@@H](C)N1CC[C@]2(CCC1=O)CNC(=O)c1cc(C)ccc1O2 19526144 OFHWTKYKMIDYJU-OPAMFIHVSA-N 401.507 2.125 0 40 HEAB O=C(Cn1cccc(C(=O)NCC2CC2)c1=O)Nc1nc2c(s1)CCCCC2 19749941 CMSYLPAPQWTEPO-UHFFFAOYSA-N 400.504 2.352 0 40 HEAB Cc1nc([C@@H]2CCCN(C(=O)c3cccc(CN4CCCC4=O)c3)C2)ncc1C(N)=O 19763713 ADNFOVYNJCUQHW-GOSISDBHSA-N 421.501 2.026 0 40 HEAB COc1ccc(/C=c2/sc3n(c2=O)[C@@H]2c4ccccc4O[C@](C)(N=3)[C@H]2C(C)=O)cc1 20161622 JEZWCRRHSVSZFM-SCWIDFEKSA-N 420.490 2.284 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)NCC(=O)Nc3cccc(C(C)=O)c3)CC2=O)cc1 20715484 MAINOFFFNWXKFJ-INIZCTEOSA-N 409.442 2.006 0 40 HEAB CCn1cc2c(n1)c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccc(F)cc1 21713728 MFHLJHAQUUNRND-UHFFFAOYSA-N 421.432 2.206 0 40 HEAB COc1ccc(CCN2C(=O)C[C@@H](Nc3cc(C(=O)O)ccc3C)C2=O)cc1OC 25561233 AFMPTKINLLINON-QGZVFWFLSA-N 412.442 2.493 0 40 HEAB Cc1c(C(=O)NCc2nnc3n2CCC3)sc2nc(Cc3ccccc3)[nH]c(=O)c12 30031511 PSEGMYUXPKDLQQ-UHFFFAOYSA-N 420.498 2.352 0 40 HEAB COc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)cc1O 31811413 ROSFRHXSUMYUIU-INIZCTEOSA-N 423.458 2.336 0 40 HEAB O=C1CNC(=O)N1c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1 32598940 FKRMJMPGKFHUSS-UHFFFAOYSA-N 410.249 2.306 0 40 HEAB O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCC[C@H]1c1nnc2ccccn12 32809077 UXHUQCOBDCZHKF-KRWDZBQOSA-N 411.487 2.247 0 40 HEAB CC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CCCN(C(=O)N3CCCC3)C2)cc1 32922208 HMKXNLZWCJWOSM-QGZVFWFLSA-N 401.463 2.299 0 40 HEAB CCN(C(=O)CCN1C(=O)S/C(=C/c2ccccc2)C1=O)[C@H]1CCS(=O)(=O)C1 33543868 TZMQMRDBFVKRMM-DLEKYWELSA-N 422.528 2.149 0 40 HEAB COc1ccc(C(=O)Nn2ccc3c(nnc4c(-c5ccccc5)cnn43)c2=O)cc1 40388267 WUKPHPOXSRILDM-UHFFFAOYSA-N 412.409 2.499 0 40 HEAB COc1ccc(CNC(=O)Cn2nc3ccc(-c4ccc(C)c(C)c4)nn3c2=O)cc1 49399331 QPODXFNGKDRAEF-UHFFFAOYSA-N 417.469 2.500 0 40 HEAB CS(=O)(=O)Nc1ccc(NC(=O)[C@H]2CCCN2C(=O)Cc2ccccc2)cc1 60064579 HNUPGTSJYSUKSX-GOSISDBHSA-N 401.488 2.230 0 40 HEAB COc1ccc(NC(=O)C2=NN(CC(=O)Nc3cccc(OC)c3)C(=O)CC2)cc1 67336722 XWAKQYQKLZBDGX-UHFFFAOYSA-N 410.430 2.259 0 40 HEAB O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1ccccc1 71328339 LSEXTCKAWDYJIP-UHFFFAOYSA-N 419.397 2.431 0 40 HEAB CS(=O)(=O)[C@@](Br)(I)C(=O)c1ccccc1 96518500 OSPWPRUJOVIBHJ-VIFPVBQESA-N 403.035 2.398 0 40 HEAB Cc1ccnc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)n1 100080837 VUXQBAWBTHTARM-IYBDPMFKSA-N 400.460 2.265 0 40 HEAB CCOCCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2ccccc21 100873326 ZGUFMTPKZZKSNJ-DQRAZIAOSA-N 409.467 2.463 0 40 HEAB CCN1CCN(C(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)CC1 113964763 OMLZDHNOROSJIG-UHFFFAOYSA-N 401.960 2.359 0 40 HEAB Cc1cc(=O)oc2cc(OCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)ccc12 213455212 GWOJMIRTAFCVOI-JKSUJKDBSA-N 406.438 2.288 0 40 HEAB COC[C@@H](C)Nc1ccc(S(=O)(=O)NCCc2ccc(OC)cc2)cc1C(=O)O 217621426 DKEROXRRDDWDPN-CQSZACIVSA-N 422.503 2.361 0 40 HEAB O=C(Cn1cnc2ccccc2c1=O)N1CC[C@H](Oc2cc(C(F)(F)F)ccn2)C1 225729881 QKOHYKCIUGNZAL-AWEZNQCLSA-N 418.375 2.490 0 40 HEAB COc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2cc(C)ccc2C)cc1OC 225929299 XOIUSBFZPIGHEX-UHFFFAOYSA-N 420.531 2.300 0 40 HEAB Cc1cc(N2CCC(CNC(=O)C(=O)Nc3ccc4c(c3)OCCO4)CC2)ccn1 245171832 XXBJJQMJYNIDBJ-UHFFFAOYSA-N 410.474 2.133 0 40 HEAB Cc1ccc(=O)n(CC(=O)N2CCO[C@@H](c3cccc(-c4cccc(F)c4)n3)C2)n1 257305964 SSGNIRDIFKZVSU-HXUWFJFHSA-N 408.433 2.353 0 40 HEAB COC(=O)N1Cc2nnc(-c3cccnc3)n2C2(CCN(Cc3cccnc3)CC2)C1 306130249 JABDDDDNOHWVSD-UHFFFAOYSA-N 419.489 2.308 0 40 HEAB Cc1cccc(C(=O)N2CC3(C2)[C@H](COCc2cccnc2)CCS3(=O)=O)c1 306134668 NVAUQZGGLSGCSE-IBGZPJMESA-N 400.500 2.236 0 40 HEAB CC(C)NC(=O)c1nnc2n1CC1(CC2)CCN(Cc2ccc3c(c2)OCO3)CC1 306140059 UIKILPKMVZSSCI-UHFFFAOYSA-N 411.506 2.374 0 40 HEAB O=S(=O)(c1ccc(Br)cc1)N1CC[C@@H](Oc2ncc(F)cn2)C1 390829388 YHBOWWUJEGIENS-GFCCVEGCSA-N 402.245 2.220 0 40 HEAB C[C@H]1CN(c2ccc(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)cn2)C[C@H](C)O1 508332131 LVFQBVNCRIDKMV-GJZGRUSLSA-N 418.519 2.198 0 40 HEAB Cc1cc(OC[C@]2(CC(N)=O)CN(C(=O)c3ccccn3)CCO2)ccc1Cl 585284319 HUAHJIHSKXXEBU-FQEVSTJZSA-N 403.866 2.209 0 40 HEAB O=C([C@H]1CN(c2ncc(Br)cc2F)CCO1)N1CCC(F)(F)CC1 2086934970 OPJPDAFEQBDXRY-GFCCVEGCSA-N 408.218 2.446 0 40 HEAB CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)c1 3246225 XNAWLNJBHIYRBJ-LJQANCHMSA-N 416.499 2.288 0 40 HEAB Cc1cc(C)n2nc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2n1 3412203 YGTASVWZTABDAA-UHFFFAOYSA-N 414.491 2.168 0 40 HEAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1cc(Cl)ccc1F 6539943 IKAZDAPSERSGTK-UHFFFAOYSA-N 413.858 2.064 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)CSc2nncn2-c2ccccc2)cc1 6653109 GAUAWZVNNDAPAK-UHFFFAOYSA-N 402.501 2.493 0 40 HEAB O=C1CCCCCN1Cc1nnc(SCCN2C(=O)c3ccccc3C2=O)o1 6974797 FGBMTFDPCKXVJF-UHFFFAOYSA-N 400.460 2.361 0 40 HEAB CCCNC(=O)[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 7627030 UBVBFKKONWXBFX-CYBMUJFWSA-N 415.943 2.159 0 40 HEAB COc1ccc(N(CC(=O)Nc2c(F)cccc2F)S(C)(=O)=O)c(OC)c1 8115225 NYHPQUIZUSKRDR-UHFFFAOYSA-N 400.403 2.387 0 40 HEAB CCc1ccc(S(=O)(=O)NC[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)s1 9037549 CMLIPMANJFWRFD-GFCCVEGCSA-N 408.501 2.371 0 40 HEAB CCCn1c(N)c(C(=O)CSC2=Nc3ccccc3CS2)c(=O)n(C)c1=O 9255188 KLUBTDPZEUNKJT-UHFFFAOYSA-N 404.517 2.390 0 40 HEAB CCCCn1c(S)nc(O)c([C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1=O 9301992 QBOMMHAXNJNCBX-HNNXBMFYSA-N 419.503 2.352 0 40 HEAB biogenic COc1ccc(NC(=O)CN2CCC3(CC2)N=C(c2ccccc2)C(=O)N3)c(OC)c1 9526712 MMGYHCURGZDCGZ-UHFFFAOYSA-N 422.485 2.054 0 40 HEAB COc1ccc(S(=O)(=O)CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 10219318 GXYUPXCSYPJAPY-UHFFFAOYSA-N 408.501 2.147 0 40 HEAB CCCOc1cc(N2CCN(S(=O)(=O)c3ccc(OC)c(C)c3)CC2)nc(C)n1 11027693 IFTDATPJKFDVRP-UHFFFAOYSA-N 420.535 2.402 0 40 HEAB O=C(CNC(=O)c1ccccc1)NC[C@H](c1cccnc1)S(=O)(=O)c1ccccc1 11907127 IZKACVRCSLIHAM-HXUWFJFHSA-N 423.494 2.143 0 40 HEAB O=C(NCCCN1CCN(c2ccccc2)CC1)C(=O)Nc1cc(F)ccc1F 12069434 FGEHORRKPGMFBS-UHFFFAOYSA-N 402.445 2.232 0 40 HEAB CS(=O)(=O)c1snnc1C1CCN(Cc2ccnn2[C@@H]2CCCCO2)CC1 12121363 DOBPKBRWENKPQK-HNNXBMFYSA-N 411.553 2.217 0 40 HEAB CC1(C)Cc2c(sc3c2c2nc(Cc4ccccc4)nn2c(=O)n3CC(N)=O)CO1 12323106 YNVSBJYVAIGYLP-UHFFFAOYSA-N 423.498 2.033 0 40 HEAB COc1ccc(-c2n[nH]c(NC(=O)c3cccc(NS(C)(=O)=O)c3)n2)cc1OC 12736202 NWMDQZSJFRHGML-UHFFFAOYSA-N 417.447 2.113 0 40 HEAB CC(C)n1cnn(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1=S 12878580 IZZVLDCSDUKZCG-UHFFFAOYSA-N 413.544 2.488 0 40 HEAB CCN(CC(=O)Nc1ccccc1OC)C(=O)CN1C(=O)[C@@H](C)Oc2ccccc21 12933406 GTGRUXHIJRICOV-OAHLLOKOSA-N 411.458 2.296 0 40 HEAB Cc1cccc(CC(=O)N2CCN(c3ncnc4c3nnn4-c3ccccc3)CC2)c1 13036814 MCIQFBLCJJJFMG-UHFFFAOYSA-N 413.485 2.410 0 40 HEAB O=C(COC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ccc(Cl)cc1F 13109437 ZPVLBJDDIDRICA-STQMWFEESA-N 408.813 2.302 0 40 HEAB COc1ccccc1CNC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 13120330 QDRBZIWUDDHXMG-DHZHZOJOSA-N 416.499 2.046 0 40 HEAB COc1ccccc1CNC(=O)Cn1nc(C(=O)Nc2ccc(C)cc2)ccc1=O 15884325 JIQCAJSFUGBZLJ-UHFFFAOYSA-N 406.442 2.129 0 40 HEAB COc1ccc(CNC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(CCc5ccccc5)C(=O)[C@@H]24)O3)cc1 15894274 HRVRBCMCGSNJCC-OUMCCJGNSA-N 418.493 2.336 0 40 HEAB biogenic CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)n1 16046489 NXDZJAHBRKOXRU-UHFFFAOYSA-N 424.548 2.012 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2cc(C3CC3)nn2-c2ccccc2)NC(=O)NC1 18336221 BSIKSPDIDROIAJ-UHFFFAOYSA-N 410.430 2.037 0 40 HEAB C[C@@H](C(=O)N1CCC(c2nc(-c3nccs3)cc(=O)[nH]2)CC1)N1CCCCC1 19078043 ZVUNRWYOAOXTIQ-AWEZNQCLSA-N 401.536 2.474 0 40 HEAB O=c1cc(CCn2ncc3c2CCCC3)nc(NC[C@@H]2COc3ccccc3O2)[nH]1 19375720 VJZNIRCYNYCVTP-QGZVFWFLSA-N 407.474 2.340 0 40 HEAB CNc1nc([C@H]2CCCN(C(=O)Cc3cccc(OC)c3)C2)nc2c1CCN(C)C2 19708727 IADKILKDAJUMAC-KRWDZBQOSA-N 409.534 2.464 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1OC 20016110 PHIMJVGLYYNRKI-SECBINFHSA-N 418.393 2.427 0 40 HEAB COc1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1OC 20050175 PLRLRBXEHYUNHC-UHFFFAOYSA-N 420.487 2.118 0 40 HEAB COc1cc2c(cc1OC)[C@H](c1c(O)[nH]c(=O)n(-c3cc(C)cc(C)c3)c1=O)NCC2 20517544 XHKOFEAFLXOJQC-HXUWFJFHSA-N 423.469 2.101 0 40 HEAB COc1cn(CC(=O)NC(C)(C)C)c(CN2CCN(c3ccccc3)CC2)cc1=O 22698690 LZOOLHLUMVVVEE-UHFFFAOYSA-N 412.534 2.094 0 40 HEAB O=S(=O)(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1cc(F)ccc1F 23977800 WNFFWAJSQYNZFB-KRWDZBQOSA-N 400.422 2.456 0 40 HEAB CC1CCN([C@H](CNC(=O)C2CCN(S(C)(=O)=O)CC2)c2cccs2)CC1 27575312 PDJDTXGONKAFCB-QGZVFWFLSA-N 413.609 2.309 0 40 HEAB O=C(CN1CCOCC1)N1CCN(C(=O)c2ccccc2CCc2ccccc2)CC1 32883839 ZJJUQIOVXSKNFT-UHFFFAOYSA-N 421.541 2.088 0 40 HEAB O=C(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1cc(Br)ccc1F 42267193 YXQJQZKAKCLXGN-UHFFFAOYSA-N 416.224 2.478 0 40 HEAB C[C@@H]1Cc2cc(C(=O)Nc3ccc(CC(=O)N(C)C)cc3)ccc2N1S(C)(=O)=O 45963158 ZNHQXDPSMCBVON-CQSZACIVSA-N 415.515 2.280 0 40 HEAB CNC(=O)c1nn(CN2CCN(c3ccccc3Cl)CC2)c(=O)c2ccccc12 57452429 KELYXDCGBYFEIM-UHFFFAOYSA-N 411.893 2.189 0 40 HEAB COc1ccc(C(=O)NC2CCN(C)CC2)cc1S(=O)(=O)N1CCCCCC1 61031192 ZRCGKZAFHONNDW-UHFFFAOYSA-N 409.552 2.084 0 40 HEAB O=C(CCn1nc(-c2ccc(Br)cc2)ccc1=O)NC[C@@H]1CCCO1 67261689 FZMXCEDMPTXZFG-HNNXBMFYSA-N 406.280 2.358 0 40 HEAB CCOC(=O)[C@@H]1CCCN(c2ncc(C(=O)Nc3ccc(OCC)cc3)c(N)n2)C1 67336495 UUANSBOBHFGJDP-CQSZACIVSA-N 413.478 2.489 0 40 HEAB O=C(Nc1nc2c(s1)CCCC2)C1CCN(c2ccc(-n3cncn3)nn2)CC1 96124171 SKZNVLLCYGDJIP-UHFFFAOYSA-N 410.507 2.248 0 40 HEAB COc1ccc(NC(=O)c2ccc3nnc([C@@H]4CCN(C(=O)N(C)C)C4)n3c2)cc1 96156272 JZHAFCOEHYPEAR-CQSZACIVSA-N 408.462 2.461 0 40 HEAB CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)OCC)C2=O)ccc1OC 106742994 PVSAKFGRPIDIAA-DHDCSXOGSA-N 423.443 2.237 0 40 HEAB O=C(O)[C@@]1(CO)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218182471 DZEFGOSBHGYSIC-RYRKJORJSA-N 410.831 2.072 0 40 HEAB C[C@@H](C(=O)NCCO)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222878229 RUVJNIIQZZYQLX-AWEZNQCLSA-N 408.857 2.384 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCCc2ccccc2)cc1OC 223118633 RRNBVIIBPSVDOA-UHFFFAOYSA-N 406.504 2.073 0 40 HEAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)NC[C@H](c2ccsc2)N2CCC2)cc1 225595134 TVGQDTMUFPUPLM-QGZVFWFLSA-N 419.528 2.127 0 40 HEAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)c1 225785933 BJEMDBKFFZWWCU-ZDUSSCGKSA-N 410.467 2.486 0 40 HEAB O=S(=O)(NC[C@H](O)c1ccc2c(c1)OCCO2)c1ccc(OC(F)(F)F)cc1 245053567 PAJHCSAZWGBHRW-AWEZNQCLSA-N 419.377 2.368 0 40 HEAB Cc1ccccc1NC(=O)[C@H]1[C@@H]2C(=O)N(C3CC3)[C@@H](C(=O)NC(C)(C)C)[C@@]23C=C[C@H]1O3 245230130 LZADWEVCNDFKDJ-LRBZBMAASA-N 423.513 2.161 0 40 HEAB Cc1nc([C@@H]2CCN(C(=O)[C@H]3CCCO3)C2)nc(C)c1CC(=O)NC1CCCC1 257241404 HXYGHCTZDHSXJP-VQIMIIECSA-N 400.523 2.190 0 40 HEAB CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCCN(C(=O)COCC(=O)O)[C@@H]3C[C@H]21 257303373 SGYGVPNNWDXFMZ-NLDJYOPPSA-N 405.447 2.102 0 40 HEAB CCOC(=O)[C@]12CCCN(C(=O)C3(F)CCC3)C[C@H]1CN(c1ncc(C)cn1)C2 585108075 OZTBREASZIPCOB-JXFKEZNVSA-N 404.486 2.285 0 40 HEAB Cc1nn(C)c(C)c1/C=C/C(=O)N1CCC[C@@H]1c1nccnc1Nc1ncccn1 585292718 RTEOEQSMKOSVCH-IWAYRVGRSA-N 404.478 2.737 0 40 HEAB Cc1cc(S(=O)(=O)NC[C@@]2(OCCO)CCSC2)c(Cl)cc1Cl 1565519288 BVIPEHCLLZYGRN-AWEZNQCLSA-N 400.349 2.465 0 40 HEAB O=C([C@@H]1CN(CC2CCOCC2)[C@H]2c3cc(F)ccc3OC[C@@H]12)N1CCOCC1 1772595863 OZYHAELHZRBSCG-DYXWJJEUSA-N 404.482 2.093 0 40 HEAB Cc1nc(C)c(-c2ccc(N3CCN(c4ncnc5c4ncn5C)CC3)nn2)s1 1888921879 OUVYCRPSAYXOID-UHFFFAOYSA-N 407.507 2.220 0 40 HEAB CCn1cc(NS(=O)(=O)c2c(C)nn(C(F)F)c2C)c(C(=O)NCC(C)C)n1 2804456 HOGQIWBZHICXMD-UHFFFAOYSA-N 418.470 2.298 0 40 HEAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCc2ccccc2C1 3357443 VOIIXCMYFKIUDC-UHFFFAOYSA-N 414.527 2.225 0 40 HEAB COc1cc(NC(=O)COC(=O)CNC(=O)c2cc(C)cc(C)c2)cc(OC)c1 3375813 DSPYEXVVNQMNOJ-UHFFFAOYSA-N 400.431 2.232 0 40 HEAB CCN1CCC[C@H]1CNC(=O)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 4272380 YELZHZPQUNMNIF-SFHVURJKSA-N 424.545 2.437 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2[C@H]1c1ccc(O)cc1 4461323 FBUFPYCSGSXHAX-BXBHGGAKSA-N 410.451 2.097 0 40 HEAB COc1cccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)c1 4472833 FHKZGJRODFJZBQ-DJLVLGKWSA-N 413.470 2.477 0 40 HEAB COc1ccc(OCC(=O)N(CCc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 4749892 CEGZRTVYJWLESV-GOSISDBHSA-N 403.500 2.332 0 40 HEAB COc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)cc1F 5198931 RJVXFMMMJNZVBB-FQEVSTJZSA-N 400.362 2.213 0 40 HEAB C=C1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1[C@H](O)c1ccc(S(=O)(=O)O)cc1 5600894 CXHFAVSXOZLSOX-PKOBYXMFSA-N 414.439 2.388 0 40 HEAB CC(C)OCCCNC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 6344338 FYGZBKMFBCRDMZ-UHFFFAOYSA-N 407.330 2.146 0 40 HEAB Cc1cc(C)c(NC(=O)CN(C)CC(=O)NC[C@H]2COc3ccccc3O2)c(C)c1 7524468 UTKPXHSSDVKMFS-SFHVURJKSA-N 411.502 2.438 0 40 HEAB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCCCn2c(=O)[nH]c3ccccc32)cc1 7985965 KEEDCLXSWILORX-ISBHARSQSA-N 423.469 2.490 0 40 HEAB C[C@H](OC(=O)[C@@H](C)N1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)N(C)Cc1ccccc1 8708593 SLXSVKLIWPQNCL-ATLSCFEFSA-N 400.475 2.140 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3ccc(O)cc3)C2)cc1 9418893 WBBAHCHWEDTYSE-QGZVFWFLSA-N 418.515 2.160 0 40 HEAB CC(=O)c1cc(C(=O)N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)n(C)c1 9512507 QBUIFVUSQAHKHT-UHFFFAOYSA-N 417.531 2.300 0 40 HEAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)N1CCc2[nH]c3ccccc3c2C1 9901352 OIBWKWOBOOFTOS-UHFFFAOYSA-N 408.483 2.181 0 40 HEAB COc1ccc(S(N)(=O)=O)cc1C(=O)NCCc1ccc(Br)s1 10822240 PSMLKHPCTXPZAO-UHFFFAOYSA-N 419.322 2.139 0 40 HEAB COc1cccc(C(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)c1 12071536 NQUDHNSPYOJLRX-UHFFFAOYSA-N 421.432 2.219 0 40 HEAB O=C(NCCCN1CCCC1=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 12535926 JOBBSOPHFPVPDH-UHFFFAOYSA-N 401.488 2.230 0 40 HEAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)O[C@H](C(=O)NC1CC1)c1ccccc1 12976278 BBSMZVGOCHNWML-SFHVURJKSA-N 413.474 2.194 0 40 HEAB O=C(CSc1nnc(-c2cccnc2)o1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 13121164 JDBGMMZDBMNCRZ-HNNXBMFYSA-N 422.532 2.182 0 40 HEAB COc1ccc(OC)c(NC(=O)c2cc(OC)c(OC)cc2N(C)S(C)(=O)=O)c1 13582638 HPHITHBMDFEXPG-UHFFFAOYSA-N 424.475 2.369 0 40 HEAB CC[C@@H](C(=O)NCCN1CCCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712883 ZDIGEYMHOSQIGZ-KRWDZBQOSA-N 401.960 2.487 0 40 HEAB CC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2Cl)cc1 14230048 QUAXGBKJZFHJRC-SNVBAGLBSA-N 424.862 2.374 0 40 HEAB COc1cc(CN2CCN(C(=O)[C@@H](C)n3cc(Cl)cn3)CC2)cc(OC)c1OC 19079144 UGULPDMQKUEAGW-CQSZACIVSA-N 422.913 2.468 0 40 HEAB CC(C)(C)[C@H](Cn1ccnc1)NC(=O)c1cc(C2CC2)n([C@H]2CCS(=O)(=O)C2)n1 19082234 JXEMJLOOLURXCL-YJBOKZPZSA-N 419.551 2.161 0 40 HEAB Nc1c(C(=O)[C@@H]2CCCN(C(=O)c3ccc(=O)[nH]c3)C2)cnn1-c1ccc(F)cc1 19337037 DEXDHDRTRSKZLU-CQSZACIVSA-N 409.421 2.017 0 40 HEAB CCOC(=O)[C@H]1C[C@@H](O)CN1Cc1nc(-c2cccnc2OC2CCCCC2)no1 19530315 KSQRUNNTWFXRJE-RHSMWYFYSA-N 416.478 2.341 0 40 HEAB Cc1nc([C@H]2CCCN(C(=O)CN(C)C)C2)nc2c1CCCN2Cc1ccccn1 19706539 ZTVLROKHTXRALQ-SFHVURJKSA-N 408.550 2.400 0 40 HEAB CCOC(=O)c1ccc(N2C(=O)C=C(N3CCN(Cc4ccccc4)CC3)C2=O)cc1 20168797 IPIAMBBMRSAMNM-UHFFFAOYSA-N 419.481 2.438 0 40 HEAB Cc1c(C)c2ccc(O[C@@H](C)C(=O)NCCCN3CCOCC3)c(C)c2oc1=O 20547106 XPKXZKJFIPTAMD-KRWDZBQOSA-N 402.491 2.324 0 40 HEAB Cc1cccc2c(=O)n(CC(=O)Nc3cc(C(N)=O)ccc3N3CCCCC3)cnc12 23009533 PZDJNGSEPVNLIU-UHFFFAOYSA-N 419.485 2.433 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)NC[C@H](c1ccc(C)cc1)N1CCOCC1 23108002 YQSZTNKERJZMGV-GOSISDBHSA-N 408.495 2.495 0 40 HEAB O=C(CCN1C(=O)COc2ccccc21)N1CCN(Cc2ccc3c(c2)CCO3)CC1 23763563 WAJHUFSDXOQJAJ-UHFFFAOYSA-N 421.497 2.081 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NC[C@@H]1COc2ccccc2O1 32995801 KSSAASCEUXMXEQ-AUUYWEPGSA-N 422.478 2.085 0 40 HEAB O=C(CN1CCN(c2nccs2)CC1)NCc1ccccc1OC(F)(F)F 35287186 RIFAAEBJBMHBML-UHFFFAOYSA-N 400.426 2.480 0 40 HEAB O=C(NCCS(=O)(=O)N1CCc2ccccc21)c1cc(Cl)c2c(c1)OCO2 41468902 HWLGODGFRAWSKR-UHFFFAOYSA-N 408.863 2.191 0 40 HEAB CN(C(=O)Cn1cccc(S(=O)(=O)N2CCCCCC2)c1=O)c1ccccc1 49409212 KMABAQKDRSUYCX-UHFFFAOYSA-N 403.504 2.076 0 40 HEAB COC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@H]1c1cccs1 57415900 OQBXNSNJVMQZQE-IBGZPJMESA-N 418.563 2.479 0 40 HEAB CC(=O)NC1(c2ccc(F)cc2)CCN(Cc2cnc(N3CCOCC3)nc2)CC1 57822842 QPFGZKBUZXLETL-UHFFFAOYSA-N 413.497 2.080 0 40 HEAB NC(=O)C1CCN(C(=O)c2nnn(-c3ccc(Cl)cc3)c2-c2cccnc2)CC1 65095695 WLFRJDXGDMKVKJ-UHFFFAOYSA-N 410.865 2.320 0 40 HEAB Cc1cc(OCC(=O)O)ccc1NC(=O)c1cccc(S(=O)(=O)NC2CC2)c1 95425258 WVUOYBZMNTUFPR-UHFFFAOYSA-N 404.444 2.151 0 40 HEAB Cc1ccnc([C@H](NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)C2CC2)n1 95448322 CWCFZMYZVKBORO-FOIQADDNSA-N 408.458 2.177 0 40 HEAB COc1ccc(C(=O)NCC2CCN(S(=O)(=O)c3cccnc3)CC2)cc1F 96120532 ZOQZVCZASTVWBB-UHFFFAOYSA-N 407.467 2.060 0 40 HEAB COc1cccc(OCCNC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)c1 223636831 LBQOMIXMSGDZCZ-UHFFFAOYSA-N 412.895 2.310 0 40 HEAB Cc1cc(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)ccc1NS(C)(=O)=O 223852913 UCQCJYHFLWXOPX-CYBMUJFWSA-N 410.517 2.261 0 40 HEAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)NCCN3CCCC3=O)c2)c1 224143732 MQDREZQLPBVTBQ-UHFFFAOYSA-N 415.515 2.172 0 40 HEAB O=C(NCCOCc1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 224373222 UVOSEAZPXFJAJA-QGZVFWFLSA-N 408.545 2.482 0 40 HEAB Cc1nn(C)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)CC1 248097297 DEEUXOJPJHTTDQ-HUHSQHJXSA-N 408.568 2.070 0 40 HEAB O=C(CN1CCC(O)(COc2ccccc2F)CC1)NCc1ccc2c(c1)OCO2 257230690 GDLOQXBOVBKZOW-UHFFFAOYSA-N 416.449 2.077 0 40 HEAB CNc1nc([C@H]2CCCN2C(C)=O)nc2c1CN(C(=O)COc1ccccc1)CC2 257236571 HCTVOYJNNFFCPA-LJQANCHMSA-N 409.490 2.165 0 40 HEAB Cc1cccnc1Nc1cncc([C@H]2CCCN2C(=O)COCCN2CCCC2=O)n1 257309336 UANVYJFWJBQNDQ-GOSISDBHSA-N 424.505 2.226 0 40 HEAB C[C@H]1CCCN(CCCNC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)C1 260793514 KMWJQHMSMKTWAJ-IRXDYDNUSA-N 411.568 2.088 0 40 HEAB CS(=O)(=O)N1C[C@H](C(=O)NCCOc2ccccc2)Oc2ccc(Cl)cc21 260844041 DNPCRYLETHHVCJ-QGZVFWFLSA-N 410.879 2.062 0 40 HEAB Cc1cccc(CN2CC[C@@]3(C2)Cn2c(nn(CC4CCCCC4)c(=O)c2=O)CO3)c1 306140489 UUVNDVYLHYWSQU-XMMPIXPASA-N 424.545 2.469 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(OC)cc2OC)cc1 408605133 MRRLQWQTKQKHBU-CYBMUJFWSA-N 408.476 2.408 0 40 HEAB CC(=O)N1CCc2ccc(S(=O)(=O)N3CCOC[C@H]3c3ccc(C)o3)cc2CC1 556360070 BYJINWDRJOVCAB-FQEVSTJZSA-N 418.515 2.297 0 40 HEAB CC(C)CCN1C[C@H]2C(=O)NC3(CCN(C(=O)Cc4ccc(F)cc4)CC3)[C@H]2C1 585106136 QEBCYVKKTQVTHX-UXHICEINSA-N 401.526 2.453 0 40 HEAB CC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCN([C@@H]3CCSC3)CC2)cc1 1565523684 XHHYSHZIQZJYFM-QGZVFWFLSA-N 411.593 2.483 0 40 HEAB CN(C)[C@@H]1C[C@@H](C(N)=O)N(C(=O)c2cccc(Cn3ccnc3)c2)[C@H]1c1ccccc1 1848354218 CFCJGMCKDVMQES-FSSWDIPSSA-N 417.513 2.303 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1cccs1 631554 GWXHRXRGAJHIJA-DNXIFWLFSA-N 400.481 2.453 0 40 HEAB CCCNC(=O)[C@@H](NS(=O)(=O)c1ccc(I)cc1)C(C)C 3084077 RQYDQKZDIOWPJM-ZDUSSCGKSA-N 424.304 2.120 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)O[C@H](C)C(=O)N2CCc3ccccc32)cc1 4287188 RQFZVUJVRCKGHG-MRXNPFEDSA-N 416.499 2.137 0 40 HEAB O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CC[C@@]2(O)CCCC[C@@H]2C1 4301329 HBTFMZAYDZJSMZ-KDOFPFPSSA-N 400.928 2.162 0 40 HEAB Cc1cn2c3c(=O)n(CCCc4ccccc4)c(=O)n(C)c3nc2n1C[C@@H]1CCCO1 4386519 BDEKRVLRKKVHDF-SFHVURJKSA-N 421.501 2.270 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc2c(c1)OCO2 4393890 QFECKIJSBSECNL-UHFFFAOYSA-N 404.444 2.461 0 40 HEAB COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)cc1 4814942 MUYXVWIAPAUPHR-UHFFFAOYSA-N 401.448 2.078 0 40 HEAB Cc1ccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)OCC(=O)NC(C)(C)C)[C@@H]4C2=O)c(C)c1 4967460 PIWANBJSRUIAQJ-CVFMPKEZSA-N 412.486 2.048 0 40 HEAB C[C@H]1CCCN(CCCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)C1 4971481 FUGTZBGMOGUTED-INIZCTEOSA-N 405.564 2.386 0 40 HEAB COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(C)c4)nc32)cc1OC 5143623 SHEMATIRLXQVBN-UHFFFAOYSA-N 405.414 2.200 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC1CCCC1 5226090 FMKQEODPDRTFOG-KRWDZBQOSA-N 416.927 2.245 0 40 HEAB COc1cccc(OC)c1C(=O)/N=c1\sc2cc(S(C)(=O)=O)ccc2n1C 6422824 AQDJXARNTBQQPN-HNENSFHCSA-N 406.485 2.402 0 40 HEAB O=C(NCCc1ccccc1)c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1 6739020 LPVKZMWELXAJEJ-ROUUACIJSA-N 415.540 2.339 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)CCC4)CC2)cc1 7889253 YIQDCGVOIPQTEL-UHFFFAOYSA-N 400.500 2.331 0 40 HEAB CC(C)C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)O 8429583 QHKKKYBRYFLWBY-INIZCTEOSA-N 416.927 2.356 0 40 HEAB C[C@@H]1Sc2ccc(C(=O)NCc3cccc(NS(C)(=O)=O)c3)cc2NC1=O 10548067 YABPILZFUSFULE-NSHDSACASA-N 405.501 2.421 0 40 HEAB CN(CCc1ccccc1)C(=O)CN1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2 12085638 YQDQFYVJORJVRV-DEOSSOPVSA-N 420.513 2.252 0 40 HEAB Cc1nccn1CCC(=O)N1CCC[C@H](c2ncc(Cl)cc2S(C)(=O)=O)C1 12127491 VNHNVQNSOZSMFF-AWEZNQCLSA-N 410.927 2.440 0 40 HEAB CCOc1ccc(N2CCn3c2nnc(C(=O)NCc2ccc(OC)cc2)c3=O)cc1 12234117 CCSKDHAVTPQHDX-UHFFFAOYSA-N 421.457 2.127 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)/C(=C/c2ccncc2)NC(=O)c2ccccc2)cc1 13632996 IKEPGCCGEXYIGA-RGEXLXHISA-N 422.466 2.139 0 40 HEAB CS(=O)(=O)Nc1nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2s1 13691415 LAVWVTBIBSYAQT-UHFFFAOYSA-N 405.457 2.327 0 40 HEAB O=C(c1cc2c(s1)CCC2)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 14180495 BPXMEEJYABAKSK-UHFFFAOYSA-N 400.529 2.264 0 40 HEAB C[C@H](C(=O)Nc1ccc(F)c(Cl)c1)N1CCN(c2ncnc3c2cnn3C)CC1 14197624 JVYNMQZIYBVLNW-GFCCVEGCSA-N 417.876 2.305 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1 14217888 JIKOQVDTOJOYBX-UHFFFAOYSA-N 417.531 2.257 0 40 HEAB Cc1cc(C)n(C)c(=O)c1C(=O)N1CCC[C@@H]1C(=O)c1cnn(-c2ccccc2)c1N 19572157 HLFJYTUGYBPYPS-GOSISDBHSA-N 419.485 2.258 0 40 HEAB O=C(NCCCNC(=O)[C@H]1CCN(c2ncccc2C(F)(F)F)C1)c1ccccn1 19748064 XAIIAAPWETZRIC-AWEZNQCLSA-N 421.423 2.258 0 40 HEAB CC[C@@H]1CCCCN1C(=O)[C@H](C)OC(=O)c1ccccc1CN1C(=O)CNC1=O 23203776 BRYGGMXVTBWWBI-GOEBONIOSA-N 401.463 2.075 0 40 HEAB CCOc1ccc2oc(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c(C)c2c1 24115020 URCAOEWMXGAUHP-HNNXBMFYSA-N 406.504 2.085 0 40 HEAB CC(=O)N1C[C@@H](C(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)Oc2ccccc21 24219262 VEVYBEMKLNGIMA-FQEVSTJZSA-N 423.517 2.371 0 40 HEAB CN(C)c1nc(N)nc(COC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)n1 24890895 ZXXBSPRRNFZDGM-KRWDZBQOSA-N 420.473 2.124 0 40 HEAB O=C(c1cnn(-c2ccccc2)n1)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)CC1 38729510 MHYPFHWOLJEEMK-VQTJNVASSA-N 419.460 2.495 0 40 HEAB CCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2nc(C)c(C(=O)OCC)s2)C1 40129529 ZUQOECHUHVFVBF-GFCCVEGCSA-N 403.526 2.019 0 40 HEAB Cc1cc(NC(=O)CSCC(=O)N2CCN(c3cccc(Cl)n3)CC2)no1 40155926 WAFWHUOSALTIQA-UHFFFAOYSA-N 409.899 2.052 0 40 HEAB Cc1ccccc1OC[C@H](C)NC(=O)[C@H]1CCN(S(C)(=O)=O)c2ccccc2O1 44852715 VVBVCYQHJDVKHO-OXJNMPFZSA-N 418.515 2.496 0 40 HEAB CONC(=O)Cc1csc(NC(=O)c2ccccc2I)n1 45013768 YQLBCCRUFBHDAE-UHFFFAOYSA-N 417.228 2.220 0 40 HEAB CCCCN(C)C(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O 49006651 WEYMYWBOUSYAQZ-UHFFFAOYSA-N 406.446 2.472 0 40 HEAB C[C@H]1C[C@@H]1C(=O)NCCC(=O)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1 49274928 IKNKGBXISYZZLR-JSGCOSHPSA-N 412.317 2.440 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)N2CCC(c3ccc(O)cc3)CC2)ccc1OC 55124419 TVCBGEJCQGEPTM-UHFFFAOYSA-N 404.488 2.329 0 40 HEAB CCOC(=O)C1=C(CN2CCSCC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 57415510 DVQGQJWUVQIRTG-GOSISDBHSA-N 405.520 2.305 0 40 HEAB CC(=O)n1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccccc21 59434461 PXHBPSBKTJXUFH-UHFFFAOYSA-N 404.473 2.075 0 40 HEAB O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCCCc1nc2ccccc2[nH]1 96116440 YIIRNPHZKGWOJQ-SFHVURJKSA-N 405.458 2.143 0 40 HEAB biogenic Cn1c(CNC(=O)CC[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)nc2ccccc21 96223862 PANXJQIVYSUXGB-KRWDZBQOSA-N 405.458 2.090 0 40 HEAB Cc1cc(S(=O)(=O)N2CCC(C(=O)NC(C)C)CC2)cc2c1NC(=O)C2(C)C 223209046 PGNCFKHPJNZLQX-UHFFFAOYSA-N 407.536 2.150 0 40 HEAB COc1cccc(N(CC(=O)NCCOc2cc(C)ccc2C)S(C)(=O)=O)c1 223990836 DNZMYFVDZWWAMO-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB Cc1ccccc1O[C@@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224242856 RUCPILUGQZNQRT-INIZCTEOSA-N 406.504 2.208 0 40 HEAB COC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc(OC)c(F)c1 225101503 JSOFLJCZCDGTGC-UHFFFAOYSA-N 413.423 2.220 0 40 HEAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCCOc3ccc(F)cc3)ccc21 225192196 BFZHPUBRVZMMQX-UHFFFAOYSA-N 404.463 2.482 0 40 HEAB NC[C@]1(C(=O)O)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242547855 KWQXUVPBYCWUBQ-JZXOWHBKSA-N 409.847 2.038 0 40 HEAB Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)[C@]2(N)C(=O)O)cc1 242649239 RYCVXSMFKBBOER-BFYDXBDKSA-N 410.289 2.479 0 40 HEAB CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@H](O)[C@H](O)CC(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@@H]3[C@@H]1C 253389918 PLGNVFSTPJUFKJ-VTRNALEASA-N 419.562 2.128 0 40 HEAB biogenic,in-vitro C[C@@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NC[C@H]3CCCO3)n2)C1 260723127 WXSBUUDVHSLCDS-HZPDHXFCSA-N 420.583 2.015 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCOc3ccccc3)C2)cc1 260850871 SKQQSIKHMJQTQT-KRWDZBQOSA-N 418.515 2.291 0 40 HEAB O=C(Nc1ccccc1)c1nnc2n1C[C@H]1CN(C(=O)Cc3ccccc3)C[C@H]1C2 306133646 MRYJVYBYBYJWEB-QZTJIDSGSA-N 401.470 2.404 0 40 HEAB CCOC(=O)N1CCC(N2CC[C@H](O)[C@@](O)(COc3cc(C)cc(C)c3C)C2)CC1 585286819 JDCBYCOKFHZHEC-GMAHTHKFSA-N 420.550 2.409 0 40 HEAB Cc1nnc2ccc(N3CCCN(C(=O)CSc4ccc(F)cc4)CC3)nn12 1775967071 DKUITKYPZIVJAE-UHFFFAOYSA-N 400.483 2.403 0 40 HEAB Cc1cc(N2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)n2nc(C)cc2n1 1775977913 LLYYRWXBDGDBHH-UHFFFAOYSA-N 417.399 2.129 0 40 HEAB O=C(CN1C[C@@H](O)[C@H](Oc2ccc(C(=O)O)cc2)C1)Nc1cccc(C(F)(F)F)c1 2037873633 QJOHBHGXIJCNOK-IAGOWNOFSA-N 424.375 2.466 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 2353897 KVFZAWQGDICWQX-UHFFFAOYSA-N 414.936 2.344 0 40 HEAB COc1ccc(OC)c(N2C(=S)N(c3ccccc3)[C@@H]3CS(=O)(=O)C[C@H]32)c1 3643081 MXMHXJVMUIQTIQ-IAGOWNOFSA-N 404.513 2.481 0 40 HEAB CC[C@@H](Sc1ccc2nnc(CCNC(=O)c3ccc(C)cc3)n2n1)C(=O)OC 4358499 KYRKEGKCNZGPRW-OAHLLOKOSA-N 413.503 2.449 0 40 HEAB CCOc1cc(C(=S)N2CCN(CC)CC2)ccc1OCC(=O)N1CCCC1 4689041 LCKPGIITOXPRTK-UHFFFAOYSA-N 405.564 2.400 0 40 HEAB CCOC(=O)C(C(=O)OCC)[C@H](c1ccccc1)n1nc(C(F)(F)F)nc1N 4770323 LLUQRTIFPUAYDP-LBPRGKRZSA-N 400.357 2.211 0 40 HEAB CC(C)(C)c1cc(O)c2o/c(=N\c3ccc(S(N)(=O)=O)cc3)c(C(N)=O)cc2c1 4777324 JBSZHFGWNULPNZ-NMWGTECJSA-N 415.471 2.415 0 40 HEAB Cn1c(=O)n([C@@H](Cc2ccccc2)C(=O)NCc2ccoc2)c(=O)c2ccccc21 5429326 VETGTLBVJHYIEM-FQEVSTJZSA-N 403.438 2.393 0 40 HEAB CCOC(=O)C1CCN(C(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)CC1 6101519 DBMJFXJUELJHAH-UHFFFAOYSA-N 413.257 2.391 0 40 HEAB CC(C)[C@@H](NC(=O)CCCCCNC(=O)N1CCn2c1nc1ccccc12)C(=O)O 6624179 ZXYBFPKQCVGTGC-GOSISDBHSA-N 415.494 2.352 0 40 HEAB biogenic CCN(C(=O)COc1ccc(Br)cc1C(C)=O)[C@H]1CCS(=O)(=O)C1 6876193 LOYDCSFJRGBHIE-ZDUSSCGKSA-N 418.309 2.066 0 40 HEAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23 7939672 FOJVZYWXZSCIRX-SJLSKNIFSA-N 408.248 2.437 0 40 HEAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)NN1C(=O)NC2(CCCCC2)C1=O 8134603 XNZYKYHUZLWVRU-UHFFFAOYSA-N 409.368 2.341 0 40 HEAB Cc1cc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)no1 8415077 OYKDKILPECAOKX-UHFFFAOYSA-N 417.418 2.449 0 40 HEAB COCCNC(=O)NC(=O)CSc1ncc(-c2ccc(Br)cc2)[nH]1 8719774 RGHGBVVWLFKLEP-UHFFFAOYSA-N 413.297 2.404 0 40 HEAB COC(=O)C1=C(C)N(C(C)C)C(=O)[C@]1(NC(=O)c1cccc(OC)c1)C(F)(F)F 9135141 VMOTWTDGHSWMAU-SFHVURJKSA-N 414.380 2.424 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1C 9667962 YVJMOMGJGAFULC-CYBMUJFWSA-N 406.460 2.428 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2nc(Cl)ccc2Cl)NC(=O)N[C@@H]1CC 9950407 KRUWLLAJYFLSEQ-SECBINFHSA-N 402.234 2.454 0 40 HEAB CCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CCCc1ccccc1)c(=O)n2C 11613315 UUDBIHMSKCLZNV-UHFFFAOYSA-N 406.490 2.352 0 40 HEAB CS(=O)(=O)Cc1cccc(C(=O)N[C@@H](CN2CCOCC2)c2ccccc2)c1 16831227 RYMVCGJITHAVFD-FQEVSTJZSA-N 402.516 2.035 0 40 HEAB Cc1cccc(-c2nnc(SCC(=O)N3CCN(c4ncccn4)CC3)n2C)c1 18279897 IRCLXOUQAVEFKY-UHFFFAOYSA-N 409.519 2.021 0 40 HEAB COc1cccc(OCCc2nnc(NC(=O)c3ccc(C)n(C)c3=O)s2)c1 19131911 TYLFVKGKGAMYLT-UHFFFAOYSA-N 400.460 2.428 0 40 HEAB Cc1cccc(C)c1Nc1noc2c1CN(C(=O)CCCN1C(=O)CNC1=O)CC2 19235766 LXAGDYRVFBLYKY-UHFFFAOYSA-N 411.462 2.252 0 40 HEAB NC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CN(C(=O)c2ccncc2)CCO1 19331779 WQCWCYHOLQUDCA-HSZRJFAPSA-N 402.454 2.083 0 40 HEAB O=C(c1ccncc1)N1CCc2c(nc([C@@H]3CCCCN3C(=O)C3CCC3)[nH]c2=O)C1 19404921 WBUVRWYJRHRRSW-IBGZPJMESA-N 421.501 2.217 0 40 HEAB CCCC(=O)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CCN(C(=O)c1cccnc1)C2 19501405 ACMGRIGFNXZEEL-SFHVURJKSA-N 409.490 2.217 0 40 HEAB Cn1cc2c(n1)[C@@H](C(=O)NCc1ccccn1)CN(C(=O)CCc1ccc(F)cc1)C2 19696099 WTMKTKDTAFARCB-FQEVSTJZSA-N 421.476 2.329 0 40 HEAB CCCN1CCN(C(=O)CSc2nnc(Cc3ccc(OC)c(OC)c3)o2)CC1 20760032 JCTVOKWLYLRZHA-UHFFFAOYSA-N 420.535 2.324 0 40 HEAB COc1ccc([C@H](CNC(=O)C(=O)Nc2ccc(C)c(C)c2)N2CCN(C)CC2)cc1 22795462 XCSUSPVQMGGGOU-QFIPXVFZSA-N 424.545 2.355 0 40 HEAB Cc1cc(C(=O)CN2CCN(CC(=O)NC3CC3)CC2)c(C)n1Cc1ccccc1 22801448 UCJDTVGXBFYUMW-UHFFFAOYSA-N 408.546 2.232 0 40 HEAB O=C(NC[C@@H]1CCCO1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607554 GBCAYENLYQGJAI-INIZCTEOSA-N 400.928 2.177 0 40 HEAB COC(=O)c1ccc2c(=O)nc(CN(C)Cc3ccccc3N3CCOCC3)[nH]c2c1 24987118 VSYKJRKLIXNGKQ-UHFFFAOYSA-N 422.485 2.178 0 40 HEAB C[C@H](Oc1ccc(F)cc1)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 25060238 XCGDUCLDMXPHOY-HNNXBMFYSA-N 409.465 2.463 0 40 HEAB O=CN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(NC(=O)c4ccccc4)cc23)CC1 32096410 FBGMTHHPCGFSDN-FQEVSTJZSA-N 406.442 2.320 0 40 HEAB CC1CCN([C@@H](CNC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c2cccs2)CC1 32983109 SITIXVMZQCTNLC-KRWDZBQOSA-N 412.515 2.481 0 40 HEAB O=C(CN1CCN(C(=O)c2cnn(Cc3ccccc3)c2)CC1)N1CCCCCC1 35307737 FKPBKIGLAQQWRY-UHFFFAOYSA-N 409.534 2.092 0 40 HEAB CSc1nc2nc(C)c(CCC(=O)NCCN3C[C@H](C)C[C@@H](C)C3)c(C)n2n1 36397044 VNCKXTJNNVWGHV-ZIAGYGMSSA-N 404.584 2.490 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)N[C@@H]3CCCC[C@@H]3C)CC2)c1 36398769 BTAUMWOQJUVZGP-PKOBYXMFSA-N 407.580 2.305 0 40 HEAB COCCn1c(=S)[nH]c(=O)c2c(C(=O)O)cc(-c3ccc4c(c3)OCO4)nc21 36617247 ULZYDJYMNVRVPD-UHFFFAOYSA-N 401.400 2.194 0 40 HEAB CCOc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1 48376562 BSOKQMVRVCMBNN-UHFFFAOYSA-N 404.488 2.036 0 40 HEAB O=C(N=c1[nH]c2ccccc2[nH]1)[C@@H](Cc1ccccc1)NC(=O)N1CCSCC1 51065486 QGXOHHJWEHKYMI-GOSISDBHSA-N 409.515 2.293 0 40 HEAB CCCc1c(C(=O)NCCc2ccc(OC)c(S(N)(=O)=O)c2)[nH]c(C)c1C(C)=O 95455943 AYOXYARBYVUZLR-UHFFFAOYSA-N 421.519 2.107 0 40 HEAB CC(C)(COc1ncccc1Br)NC(=O)NCc1nnc2n1CCC2 95467182 FQVUGZCAJDNPSP-UHFFFAOYSA-N 409.288 2.039 0 40 HEAB CO[C@@H](CNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2)c1ccccc1C 96105167 RCOKZWZIUMMZSD-IBGZPJMESA-N 407.470 2.273 0 40 HEAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3cccc(F)c3)C2=O)cc1 101174414 IGPGRHVPHDSXCR-MSOLQXFVSA-N 411.393 2.156 0 40 HEAB COc1ccc(CCNC(=O)NCc2nnc3cc(-c4nc(C)no4)ccn23)cc1 238877990 ONRQSHZBHOFVPR-UHFFFAOYSA-N 407.434 2.138 0 40 HEAB CC(C)c1ccc(OCCc2cc([C@H]3CN(S(=O)(=O)N(C)C)CCO3)n[nH]2)cc1 257326471 WXIPOFBXWQQSOI-HXUWFJFHSA-N 422.551 2.334 0 40 HEAB Cc1nc(C)c(CN2CCOC[C@]3(CC[C@H](CNC(=O)c4cccnc4)O3)C2)s1 306124563 BTPXMZVFIMXXJX-NQIIRXRSSA-N 416.547 2.335 0 40 HEAB Cc1cc(C)nc(N2CC[C@H]3[C@H](CC(=O)N4CCC5(CCOC5)CC4)OC[C@H]3C2)n1 585109633 YBKSCPFNKYXYEO-AQNXPRMDSA-N 414.550 2.354 0 40 HEAB O=C(NCc1ccccc1)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cc(-c3ccccc3)cn2)[C@H]1O 1534639789 DEBKUOMPHMQNSF-CSEOROSGSA-N 420.469 2.075 0 40 HEAB C=CC(=O)N1CCC(C(=O)N2CCC[C@H](CCNC(C)=O)C2)(c2ccccc2)CC1 1625705509 UHPNELBHHIWOIR-HXUWFJFHSA-N 411.546 2.498 0 40 HEAB COc1ccccc1/C=C/C=c1\sc2nc(=O)c(Cc3ccc(F)cc3)nn2c1=O 2428395 WJUZOWIDSCDBOY-AGASNCOBSA-N 421.453 2.463 0 40 HEAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccc(OC)cc1 6314100 IFRHUUNITXPEMA-UHFFFAOYSA-N 405.476 2.303 0 40 HEAB O=C(CSc1nc2ccccc2o1)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 6589682 PCQWHRMTJYWILA-UONOGXRCSA-N 410.517 2.115 0 40 HEAB COc1ccc(F)cc1C(=O)COC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O 7673330 KXHFZPJIEFVDDW-UHFFFAOYSA-N 407.419 2.196 0 40 HEAB CCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccc(Cl)cc2)c(=O)n1C 8706140 FDOJPNJUMIQYEA-LBPRGKRZSA-N 400.870 2.375 0 40 HEAB CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)cc1 9828184 DFWFQVZCGQSJAJ-UHFFFAOYSA-N 403.460 2.300 0 40 HEAB Cc1nc(C)n([C@H](C)CC(=O)N[C@@H](C)Cn2nc3c(C)cc4ccccc4n3c2=O)n1 12146414 GFNGICJUZVLPOG-LSDHHAIUSA-N 421.505 2.322 0 40 HEAB CCCn1ncc(C(=O)N2CCC3(CC2)CNC(=O)c2ccc(OC)cc2O3)c1C 12226080 BOHUNQVXWLGKLB-UHFFFAOYSA-N 412.490 2.407 0 40 HEAB O=C(NC1CC1)[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12754727 GKXQTJXHWZTIBA-FQEVSTJZSA-N 417.506 2.152 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCCN1CCCCCC1)c1cccc(Cl)c1 13676478 PLMARFAVODAPTR-UHFFFAOYSA-N 401.960 2.488 0 40 HEAB COc1ccccc1[C@H](C)NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 15967127 HPIYFSZLADBHLX-INIZCTEOSA-N 417.531 2.122 0 40 HEAB O=C(NCCCN1CCOCC1)c1cc(-c2ccncc2)c(N2CCOCC2)s1 19405651 LXUNQPXJKOYFJB-UHFFFAOYSA-N 416.547 2.099 0 40 HEAB O=C(C1CC1)N1CCC(N2C(=O)NC3(CCN(CCc4ccccc4)CC3)C2=O)CC1 19699300 OLUQIBONUNJTHZ-UHFFFAOYSA-N 424.545 2.017 0 40 HEAB CCOC(=O)N1CCN(C[C@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@H](O)[C@H]23)CC1 20411984 PGYFRFCVPWSCKX-FPWHFSNCSA-N 406.523 2.046 0 40 HEAB CCc1nn2c(C)c(C(=O)OCCOC)nnc2c1-c1ccc(OC)c(OC)c1 20797799 KTABOLVAJPIUMX-UHFFFAOYSA-N 400.435 2.483 0 40 HEAB CCN1CCN([C@H](c2ccc(OC)c(OC)c2)c2sc3ncnn3c2O)CC1 22031192 JRHOBMYVAWODFG-MRXNPFEDSA-N 403.508 2.241 0 40 HEAB COc1cc(C)c(CN2CCN(C[C@H](O)COCc3ccco3)CC2)cc1OC 22780507 VLGYPDQBRMZTFZ-IBGZPJMESA-N 404.507 2.301 0 40 HEAB O=S(=O)(NC[C@H](c1cccs1)N1CCOCC1)c1ccc2c(c1)OCCCO2 23230024 KGYRYYNWLKCTJN-MRXNPFEDSA-N 424.544 2.261 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC[C@H]2COc3ccccc3O2)cc1 31240816 XEPMZKYMUFOHLK-WMZOPIPTSA-N 416.499 2.104 0 40 HEAB C[C@]12CCC(=O)N1[C@@H](C(=O)OCCCCN1C(=O)c3ccccc3C1=O)CS2 32945003 OINCHQQPTYHPSQ-QRWLVFNGSA-N 402.472 2.060 0 40 HEAB Cc1nn(CC(C)C)c(Cl)c1C(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 32945259 AVGUTZXCAWBSAA-UHFFFAOYSA-N 405.842 2.466 0 40 HEAB CCC[C@H](C)NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1I 40140266 ZPOYGBFSBSLLCU-JTQLQIEISA-N 424.304 2.460 0 40 HEAB O=C(Cn1cnc2nc(N3CCSCC3)sc2c1=O)Nc1ccc(F)cc1 45970690 UBDQPCOOKJZYMX-UHFFFAOYSA-N 405.480 2.184 0 40 HEAB O=C(Nc1ccc2c(ccn2CCN2CCOCC2)c1)[C@@H]1CC(=O)N(CC2CC2)C1 51420100 GNFIYMBJKXDTOO-LJQANCHMSA-N 410.518 2.171 0 40 HEAB Cc1ccc(C)c(CN2C[C@H](C(=O)N(C)C)[C@]3(COc4ccccc4C(=O)N3)C2)c1 72334319 FAERVQGSLFRGFX-HYBUGGRVSA-N 407.514 2.385 0 40 HEAB CNc1cc([C@H]2CC(=O)N(CCOC)C2)nc(C2CCN(C(=O)C(C)(C)C)CC2)n1 72341534 ZXNPNYWHSBCKIE-INIZCTEOSA-N 417.554 2.233 0 40 HEAB Cc1nc2c(c(=O)[nH]1)CN(C(=O)c1cc3nc(C4CC4)cc(C(F)(F)F)n3n1)CC2 72346556 DPVNRTOSESLPGD-UHFFFAOYSA-N 418.379 2.216 0 40 HEAB COc1ccccc1Cc1noc(C2CN(S(=O)(=O)c3c(C)noc3C)C2)n1 77191397 SHEFTNYXBXPMSU-UHFFFAOYSA-N 404.448 2.062 0 40 HEAB CCCS(=O)(=O)N1CCC2(CC1)C[C@H](CC(=O)N1CCOCC1)c1ccccc12 96242189 XBVWOXIHIYJXNM-SFHVURJKSA-N 420.575 2.496 0 40 HEAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccoc5)CC4)c3CO2)cc1 97151830 ZQQWMRHIVJULHO-LJQANCHMSA-N 421.457 2.049 0 40 HEAB COc1ccc([C@H](NC(=O)Cc2c(C)[nH]c3nnc(C)n3c2=O)c2ccccc2)cc1 100771601 IWOVCKYKOSWNMF-OAQYLSRUSA-N 417.469 2.491 0 40 HEAB COC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 104079265 OERSRGYSEPJQEZ-YRPNKDGESA-N 404.422 2.384 0 40 HEAB CCOC(=O)C1(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)CC)C3)cc2)CC1 222618464 REMNORODASFFBA-OAHLLOKOSA-N 408.520 2.282 0 40 HEAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N1CCOc2ccccc21 222769980 HYANKBQDSIQOLH-UHFFFAOYSA-N 404.488 2.486 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCCN1CCCCCC1)Cc1ccccc1Cl 222987737 KAYDAOBNOKXCCY-UHFFFAOYSA-N 415.987 2.484 0 40 HEAB COC(=O)c1ccc(CS(=O)(=O)NCc2nc(-c3ccc(OC)cc3)no2)cc1 223657679 FJWKHELCTLICQI-UHFFFAOYSA-N 417.443 2.151 0 40 HEAB COc1ccc(OCCNC(=O)[C@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)cc1 223889298 ATHAMTBZZKPQIL-INIZCTEOSA-N 406.504 2.353 0 40 HEAB O=C1N[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)C(F)(F)F)[C@](O)(c2cccs2)N1 226538012 KEGGPBFDMJKGQM-WOSRLPQWSA-N 414.361 2.424 0 40 HEAB O=c1c(=O)n2c(nn1Cc1cccs1)[C@]1(CCN(Cc3ccsc3)C1)CC2 306144131 YWTDISVRBRGEIM-LJQANCHMSA-N 400.529 2.124 0 40 HEAB CC[C@@H](C)CN1C[C@H]2C(=O)NC3(CCN(S(=O)(=O)c4ccc(C)cc4)CC3)[C@H]2C1 585106151 SHTNCPCLSUQVFJ-AHRSYUTCSA-N 419.591 2.242 0 40 HEAB C[C@](O)(CNC(=O)C(=O)Nc1cccc(N2CCCCC2=O)c1)Cc1ccsc1 618255463 QBIKNGGFBRNYIE-OAQYLSRUSA-N 415.515 2.313 0 40 HEAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)NC1(c3noc(C(F)F)n3)CCC1)C2=O 646821620 KSTIGYZHOFYPDC-XTZNXHDOSA-N 411.409 2.003 0 40 HEAB Cc1cccc(COC[C@@H]2CN(C(=O)CCc3cncnc3)Cc3ncn(C)c32)n1 1614935165 TZGAGPDIXLDUGB-SFHVURJKSA-N 406.490 2.189 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)N1CCC(Oc2nccc(C(F)(F)F)n2)CC1 1775974042 AQLUIPWBTMBNGM-UHFFFAOYSA-N 422.363 2.473 0 40 HEAB COc1cccc(C(=O)N2C[C@H]3CN(c4nc(C)nc5c4CCC5)C[C@@H]3C2)c1OC 1888896954 KDBSZEYZZRMMIR-HZPDHXFCSA-N 408.502 2.499 0 40 HEAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 1458674 HVESMRVSHBWITQ-XGHXRCDJSA-N 424.478 2.318 0 40 HEAB CCOC(=O)[C@]12CCC[C@@]1(O)N(NC(=O)c1cccc(Cl)c1)C(C)=C2C(=O)OC 1625360 INTVBSNMZXAIRL-UXHICEINSA-N 422.865 2.169 0 40 HEAB NC(=O)C[C@@H]1C(=O)N(c2cccc(C(F)(F)F)c2)C(=S)N1Cc1cccnc1 2224717 SQAQUUMYECVCIH-CQSZACIVSA-N 408.405 2.478 0 40 HEAB COc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccccc3C)c(=O)n2C)cc1 2359849 CWYNTSAPODMTSQ-UHFFFAOYSA-N 417.469 2.414 0 40 HEAB Cc1cc(C)nc(N2CCN(CCCCN3C(=O)[C@H]4CC[C@@H](C3=O)C4(C)C)CC2)n1 5541562 SUTQXCDTESYFFP-KDURUIRLSA-N 413.566 2.417 0 40 HEAB Cc1cc(Cl)ccc1NC(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O 6539968 BGGPVUFVRHXSJL-UHFFFAOYSA-N 409.895 2.233 0 40 HEAB COc1ccc(CC(=O)OCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)cc1OC 6604397 APUPYOVFQSAKHU-ZDUSSCGKSA-N 401.415 2.396 0 40 HEAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)NC1CCCC1 7562852 IDEOPMMWUNWWIT-UHFFFAOYSA-N 408.520 2.467 0 40 HEAB COc1ccc(C(=O)NCC2(N(C)C)CCCCC2)cc1S(=O)(=O)NC1CC1 8326244 GEQCIJCNLGHGKL-UHFFFAOYSA-N 409.552 2.130 0 40 HEAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1c(O)nnc(-c2ccccc2)c1-c1ccccc1 8844292 DVPQBFPPTKICBZ-MRXNPFEDSA-N 409.467 2.433 0 40 HEAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(O)c2)N1[C@H]1CCS(=O)(=O)C1 8917284 YNQWMAQDSYXNQF-UGSOOPFHSA-N 411.435 2.231 0 40 HEAB COC(=O)c1ccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1 9512758 CPVKMLVPNACOCX-UHFFFAOYSA-N 408.501 2.181 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(-c4cccnc4)nn32)cc1 9926486 PWHXSXUPUCTPCZ-OAHLLOKOSA-N 406.402 2.039 0 40 HEAB C[C@H](Sc1nnc(N2C[C@H](C)C[C@@H](C)C2)n1Cc1ccco1)C(=O)NC(N)=O 11427464 LKTVZYBHLYPMII-UPJWGTAASA-N 406.512 2.077 0 40 HEAB CC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)c1 12030673 ZRKCFRHBVMELAS-SFHVURJKSA-N 421.496 2.102 0 40 HEAB CS(=O)(=O)c1cnc(N2CCCC2)nc1[C@@H]1CCCN(C(=O)C2CCCC2)C1 12232420 JBJOXLUBZSZVLN-MRXNPFEDSA-N 406.552 2.377 0 40 HEAB CCSc1nnc2c3c(=O)n(C)c(=O)n(C)c3nc(-c3ccccc3Cl)n12 12408738 HEMINDYORRTORB-UHFFFAOYSA-N 402.867 2.107 0 40 HEAB Cn1ccnc1[C@@H](NC(=O)CNC(=O)c1ccc(F)cc1F)c1ccc(F)cc1 12730003 IMUPWMGEDJZFDQ-SFHVURJKSA-N 402.376 2.473 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCCN1CCCC1)c1cccc(C(F)(F)F)c1 13669679 SYLIJLIJFUNZIV-UHFFFAOYSA-N 407.458 2.074 0 40 HEAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(F)cc1F 15047805 BBWOJXGRBUNDJP-LJQANCHMSA-N 417.412 2.030 0 40 HEAB O=C(OCC(=O)N1CCN(c2ccccc2F)CC1)c1cncc(Br)c1 18219199 CTJNUSLXBWZSEK-UHFFFAOYSA-N 422.254 2.489 0 40 HEAB CN1CCN(N2CNC3=N[C@@H]([C@H]4CC=CCC4)n4c(nc5ccccc54)N3C2)CC1 19171501 ZGZGYXPDSCPVNJ-FXAWDEMLSA-N 406.538 2.050 0 40 HEAB CN1CCN(c2cc(C(=O)N3CCN(c4nc5ccccc5s4)CC3)ccn2)CC1 19654687 URCJKQLUCZGCHJ-UHFFFAOYSA-N 422.558 2.406 0 40 HEAB Cc1cc2nc(CCNC(=O)C[C@@H]3NC(=O)N(c4ccccc4)C3=O)[nH]c2cc1C 19717258 CDJUJQZIIZYFHG-SFHVURJKSA-N 405.458 2.354 0 40 HEAB Cc1nc([C@H]2CCN(S(=O)(=O)N(C)C)C2)ncc1C(=O)Nc1ccc(Cl)cc1 19753186 WVMXHIHICDNCGG-ZDUSSCGKSA-N 423.926 2.286 0 40 HEAB COc1ccc(NC(=O)c2cnc([C@H]3CCN(C(=O)c4nccn4C)C3)nc2C)cc1 19766203 VMWCLYWIORXPCJ-HNNXBMFYSA-N 420.473 2.409 0 40 HEAB CC1CCN(C(=O)[C@@H](C)OC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)CC1 22501145 KAKBTODBQTZRTR-SNVBAGLBSA-N 423.318 2.445 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2cc(Cl)c3c(c2)OCCCO3)NC(=O)N[C@@H]1C 26571814 CXUARUYTORQWJM-SNVBAGLBSA-N 424.837 2.177 0 40 HEAB COc1cc(Br)c(OC)c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 27673195 BGNNHJICNZDSAH-UHFFFAOYSA-N 415.265 2.366 0 40 HEAB C[C@H]1CN(c2ccc(NC(=O)NCCNC(=O)c3cccs3)cn2)C[C@@H](C)O1 40145970 HUPHEAIDIVMSCG-OKILXGFUSA-N 403.508 2.308 0 40 HEAB CC(=O)Nc1cc(NC(=O)C(=O)NC[C@@H](C)N2CCc3ccccc3C2)ccc1F 41956309 KUWALILBNRSYNY-CQSZACIVSA-N 412.465 2.286 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNS(=O)(=O)c2cccnc2)cc1 44225254 UAJHXNLGOBJAMZ-KRWDZBQOSA-N 423.560 2.302 0 40 HEAB COC(=O)c1cccc(C(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)c1 51357040 RHCMPYVYZOPYDS-UHFFFAOYSA-N 400.406 2.118 0 40 HEAB Cc1sc2ncnc(N[C@H](C)C(=O)N3CCN(CCN4CCCC4)CC3)c2c1C 57470746 WFXBDGAHJRSWDP-MRXNPFEDSA-N 416.595 2.349 0 40 HEAB Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCC(O)CC3)c(=O)[nH]c2c1C 57608406 DRTOAKUNGFRNDP-IBGZPJMESA-N 410.522 2.433 0 40 HEAB CCc1ccccc1N1C[C@H](C(=O)NCc2c(C)nc3c(c2C)c(=O)[nH]n3C)CC1=O 72285515 XCVZYZNLUXXYTB-MRXNPFEDSA-N 421.501 2.110 0 40 HEAB CC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)C[C@H](Cc2cc(N(C)C)ncn2)C1 72355075 ULMZYTPLAKVTES-MRXNPFEDSA-N 415.925 2.359 0 40 HEAB COc1ccc(S(=O)(=O)N2CC(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1F 96104446 ZHDMKLXAVVJNNE-UHFFFAOYSA-N 419.883 2.335 0 40 HEAB O=C(/C=c1/[nH]c(=O)/c(=C/c2ccc(Br)cc2F)s1)c1ccncc1 101060991 YENIBAISVOWWJM-MVVLNPSNSA-N 405.248 2.225 0 40 HEAB Cc1ccc2c(c1)O[C@@H](C(=O)NCCOc1ccccc1Cl)CN2S(C)(=O)=O 224486505 LHWKHALQMOEFNL-GOSISDBHSA-N 424.906 2.371 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSC2CCCC2)cc1OC 225617276 BSCONPADVGLPKW-UHFFFAOYSA-N 416.565 2.116 0 40 HEAB Cc1nn(-c2ccccn2)c(C)c1CCNS(=O)(=O)CCOc1ccccc1 239612019 FHIQZMWREAQQSH-UHFFFAOYSA-N 400.504 2.425 0 40 HEAB CC(=O)N1CCN([C@H]2CCN(C(=O)c3cc4cc(Cl)ccc4o3)CC[C@@H]2O)CC1 257250880 JOKGKZUJVCHUQZ-ROUUACIJSA-N 419.909 2.216 0 40 HEAB Cc1cc(C)n(CC(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(N)=O)C2)n1 257317177 VIROPGRPVONWRS-YJBOKZPZSA-N 404.898 2.325 0 40 HEAB O=C1N(Cc2ccncc2)CCO[C@@]12CN(Cc1ccncc1)C[C@H]2c1cccnc1 306123033 ACWVAYMRIVOQMH-LADGPHEKSA-N 415.497 2.269 0 40 HEAB COC(=O)N1Cc2nnc(-c3ccc(F)cc3)n2C2(CCN(C(=O)N(C)C)CC2)C1 306142237 WUFKIQGWBUHENT-UHFFFAOYSA-N 416.457 2.139 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(C(=O)OC)cc2)cc1C 408611894 XLSJNOMRKCERDS-AWEZNQCLSA-N 420.487 2.486 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)N[C@@H](C)c2noc(-c3ccc(Cl)cc3)n2)co1 534415651 KZAHTBZDEDAEKO-VIFPVBQESA-N 410.839 2.382 0 40 HEAB Cc1ccccc1CCNC[C@@]1(O)CCN(C(=O)c2ccc(Cl)cc2)C[C@@H]1O 585285112 NYZBIPPZKJGJDT-UNMCSNQZSA-N 402.922 2.419 0 40 HEAB Cc1oc(C)c(S(N)(=O)=O)c1C(=O)N(C)Cc1nccn1Cc1ccccc1 608161669 IWMFHXCMIFUNMH-UHFFFAOYSA-N 402.476 2.061 0 40 HEAB CC(C)CNC(=O)C[C@@H]1CC2(CCN(S(=O)(=O)N(C)C)CC2)Oc2ccccc21 1251070625 ZDBTUYPTOBZTEQ-QGZVFWFLSA-N 423.579 2.356 0 40 HEAB O=C(NCc1ccc(CN2CC[C@H](O)C2)cc1)N[C@@H]1CCN(Cc2ccccc2)C1 1629549065 HCGCWWCRSJKTQB-PKTZIBPZSA-N 408.546 2.327 0 40 HEAB C[C@H]1CCCC[C@@H]1NC(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 4272276 MLQFQBOPIRPDKB-LPHOPBHVSA-N 411.502 2.378 0 40 HEAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cc1OC 4510421 HSJKDVSRPZVFCZ-MRXNPFEDSA-N 420.487 2.413 0 40 HEAB Nc1c(I)cc(CC(=O)O)cc1I 4522739 NJGVHXKOUASGOP-UHFFFAOYSA-N 402.957 2.105 0 40 HEAB CC(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 6510276 ZRLSARVFFHNTNW-UHFFFAOYSA-N 410.536 2.411 0 40 HEAB COCCCn1c(=O)c2sccc2n(CC(=O)NCCC2=CCCCC2)c1=O 6679225 BTABEIWFSLYTND-UHFFFAOYSA-N 405.520 2.268 0 40 HEAB C[C@H](NC(=O)Cn1nnc(-c2ccc(C(N)=O)cc2)n1)c1cccc2ccccc12 7143810 DPVVWNLPSZVXKJ-AWEZNQCLSA-N 400.442 2.470 0 40 HEAB COc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2CC(=O)N2CCCC2)cc1 7191837 RNBXEJRCUGMFEF-HXUWFJFHSA-N 422.485 2.474 0 40 HEAB NS(=O)(=O)c1ccc(OCCOC(=O)COc2ccc(F)cc2Cl)cc1 7467050 BWBAESPGMOXYSF-UHFFFAOYSA-N 403.815 2.128 0 40 HEAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN(C)CC(=O)NC2CC2)cc1 7926250 PMFJPVNKBZYUBP-UHFFFAOYSA-N 410.474 2.096 0 40 HEAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCC(=O)N2CCCC2)c1 7985680 CDCRRDYARXWYPY-UHFFFAOYSA-N 415.515 2.254 0 40 HEAB C[C@H](OC(=O)c1ccc(-n2cccc2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 8721381 DVLNRVXDDHLPKA-AWEZNQCLSA-N 413.455 2.309 0 40 HEAB Nc1nonc1C(=O)NCCNCc1cc(Cl)ccc1OCc1ccccc1 9194438 SVQPGJYPWXLKMD-UHFFFAOYSA-N 401.854 2.404 0 40 HEAB CC(=O)Nc1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 11003554 WBJRQMCMYLRKMY-UHFFFAOYSA-N 419.478 2.321 0 40 HEAB COc1ccc(C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)cc1S(N)(=O)=O 11106112 YXOMDCVWKUSQED-UHFFFAOYSA-N 406.460 2.136 0 40 HEAB CCOC(=O)[C@H]1CCCN(C(=O)CCCSc2ccc(NC(=O)C3CC3)nn2)C1 11793780 PBUNDSZZDFYLNO-HNNXBMFYSA-N 420.535 2.499 0 40 HEAB CCc1ccccc1NS(=O)(=O)c1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1 11858183 QVNZJOHBWZRRQA-CYBMUJFWSA-N 408.501 2.362 0 40 HEAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCC1=CCCCC1 11905924 YWPDCHNBQFKHGF-UHFFFAOYSA-N 412.533 2.230 0 40 HEAB COc1ccc(F)cc1-c1ccccc1CC1(C(=O)NCC(N)=O)CCOCC1 12231537 URXHJPXMBLMEQC-UHFFFAOYSA-N 400.450 2.442 0 40 HEAB O=C(NCCS(=O)(=O)N1CCN(Cc2ccccc2)CC1)c1cccc(Cl)c1 12422799 ONTLYHIBLNKVMR-UHFFFAOYSA-N 421.950 2.217 0 40 HEAB Cc1nn(C)c(C)c1NC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12798203 OIZGIQSGDRWIHQ-UHFFFAOYSA-N 412.462 2.355 0 40 HEAB CCCCN1C(=O)[C@@H]2[C@@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 16024879 JZVXWJKGRYEPKY-FDGPYGQJSA-N 403.482 2.450 0 40 HEAB C[C@@H]1C[C@H]1C(=O)N1CCC(N2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)CC1 19699467 GKJXCGGXJQJDDX-YLJYHZDGSA-N 424.545 2.220 0 40 HEAB CN(CC(=O)Nc1ccc2[nH]c(Cc3ccccc3)nc2c1)[C@@H]1CCS(=O)(=O)C1 19716094 BNDGMGVCXHWNDR-QGZVFWFLSA-N 412.515 2.211 0 40 HEAB Cc1cc2nc(CCNC(=O)C[C@H]3NC(=O)N(c4ccccc4)C3=O)[nH]c2cc1C 19717259 CDJUJQZIIZYFHG-GOSISDBHSA-N 405.458 2.354 0 40 HEAB O=c1nc(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)[nH]c2ccsc12 23806011 VGLWAVWJLDVFQG-NTUHNPAUSA-N 416.528 2.103 0 40 HEAB Cc1cccc(C(=O)N[C@H](CCS(C)(=O)=O)C(=O)N(C)Cc2ccsc2)c1 26089260 MBROYDHRJNYXMU-QGZVFWFLSA-N 408.545 2.248 0 40 HEAB COc1cc(Cn2cccc3c(=O)n(Cc4ccccn4)c(=O)nc2-3)cc(OC)c1 32615397 WSYMJPZHQQZWHV-UHFFFAOYSA-N 404.426 2.019 0 40 HEAB CN(C)C(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1 32639840 GFMLPFWBXPOEFH-QWHCGFSZSA-N 422.359 2.156 0 40 HEAB COc1ccc(CC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)c(OC)c1 36476258 UZAFOWNYWSRORS-UHFFFAOYSA-N 415.465 2.168 0 40 HEAB COC(=O)c1ccc(C)c(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c1 38851916 MHLXIEOTBALENL-GOSISDBHSA-N 418.471 2.337 0 40 HEAB CCN(CC(=O)NCc1cccs1)C(=O)Cn1cc(C(F)(F)F)ccc1=O 39983718 VXGXEMBGOQLDCL-UHFFFAOYSA-N 401.410 2.094 0 40 HEAB CCOC(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3Br)C2)CC1 40068989 CJKJTFOGPFWJNZ-ZDUSSCGKSA-N 424.295 2.103 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3ccnc(N(C)C)c3)cc2)C[C@@H](C)O1 40129098 WTCYHLLFBJPFND-GASCZTMLSA-N 418.519 2.198 0 40 HEAB Cc1n[nH]c2c1[C@@H](c1c(C)nn([C@@]3(C)CCS(=O)(=O)C3)c1C)SCC(O)=N2 44893159 FFWOXEWCAJCVPA-WBVHZDCISA-N 409.537 2.489 0 40 HEAB C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1)C(=O)NC1CCCC1 48302216 DXWWVGWABOKWAW-CHWSQXEVSA-N 422.323 2.366 0 40 HEAB COc1ccc(N2C(=O)CN(CCCc3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 55408611 XTGTUNYXCOESGO-LEWJYISDSA-N 414.527 2.142 0 40 HEAB CCC(CC)[C@H](CNC(=O)c1ccc(OCC(=O)OC)c(OC)c1)N1CCOCC1 57994901 KDRJBGRENSGWJX-SFHVURJKSA-N 422.522 2.114 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)N3CCC(CCN4CCOCC4)CC3)CC2=O)c1 58439892 MYYVSJNMCLVPQI-IBGZPJMESA-N 415.534 2.009 0 40 HEAB C[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)C[C@@H](C)O 72293646 MWCJJJFSRVAJKG-JKSUJKDBSA-N 408.564 2.099 0 40 HEAB COc1ccc(CCNC(=O)CN2C(=O)[C@H](C)N=C(O)c3ccccc32)cc1OC 72325493 AIKFOWQVGQPRQJ-AWEZNQCLSA-N 411.458 2.102 0 40 HEAB biogenic O=C(N1CCOCC1)N1CCC(Cn2nc(-c3ccc(F)cc3)ccc2=O)CC1 72334807 WDMGKBIYKKZVCX-UHFFFAOYSA-N 400.454 2.214 0 40 HEAB COCCn1nc([C@@H]2CCCN(C(=O)c3sc(C)nc3C)C2)n(C2CC2)c1=O 77150824 WFEVWBRIVPPMGB-CQSZACIVSA-N 405.524 2.119 0 40 HEAB CC(C)n1c2ccccc2c2c1cc(C(=O)N1CCN(C)CC1)n2S(C)(=O)=O 96146382 AQHVXWZQYMYBBO-UHFFFAOYSA-N 402.520 2.372 0 40 HEAB CN(C)C1(CNc2c(N3CCN(c4ccc(F)cc4)CC3)c(=O)c2=O)CCCCC1 101690873 QSBQPBNNPRAQBK-UHFFFAOYSA-N 414.525 2.425 0 40 HEAB Cc1nnc(NC(=O)CSC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)s1 113481204 XVLHDWSWMIOVDE-VXGBXAGGSA-N 421.573 2.084 0 40 HEAB C[C@@H](C(=O)NC1CCN(C)CC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220441604 RQVWQOOVXIDTIZ-NSHDSACASA-N 408.351 2.358 0 40 HEAB COC(=O)c1ccc(OC)c(S(=O)(=O)N[C@@H](c2cccnc2)C2CCOCC2)c1 225625384 MXFFYDLTDLTCCH-LJQANCHMSA-N 420.487 2.323 0 40 HEAB COc1ccc(-c2nnc(NC(=O)CN(C)S(=O)(=O)c3ccccc3)s2)cc1 225672473 MVOWPYVSEXGHBR-UHFFFAOYSA-N 418.500 2.473 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)N3CC[C@H](c4ccc5c(c4)OCO5)C3)cc21 225679001 NTHJWBCQPQBIRK-ZDUSSCGKSA-N 402.428 2.038 0 40 HEAB CCS(=O)(=O)N(C)c1cccc(C(=O)NCCc2ccc(OC)c(OC)c2)c1 225966875 ZMCUBZJPGINPBR-UHFFFAOYSA-N 406.504 2.462 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)NC[C@](O)(c3ccoc3)c3cccs3)cc21 253472265 KYINBKOPNRSPGM-SFHVURJKSA-N 420.468 2.000 0 40 HEAB CCc1nnsc1C(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H](NC(C)=O)CC1 257270491 MULVOJIQZBIRLE-WFXMLNOXSA-N 416.547 2.208 0 40 HEAB O=C(CN1C[C@@H](O)[C@H](Oc2cccc(C(=O)O)c2)C1)Nc1ccccc1OC(F)F 257309819 UCMWHCJHOQNVDV-NVXWUHKLSA-N 422.384 2.049 0 40 HEAB Cn1nc(-c2cnccn2)cc1CNS(=O)(=O)c1ccccc1Br 390826717 OXRDJLSAYVLCCX-UHFFFAOYSA-N 408.281 2.118 0 40 HEAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2)cc1 409205822 KIAGXAKAQKOMJZ-UHFFFAOYSA-N 420.531 2.367 0 40 HEAB CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@H](NC(N)=O)c1ccccc1C 607661770 SCAQRNSNSDXDEN-PMACEKPBSA-N 421.501 2.049 0 40 HEAB CC(=O)OCC1(CC(=O)N2CCOCC2)CCN(C(=O)CCc2cccs2)CC1 643586870 GZVBILSWOIZYHF-UHFFFAOYSA-N 422.547 2.102 0 40 HEAB Cc1nccc(N2CC3(C2)OC(=O)N2CCN(Cc4cn(C)c5ccccc45)C[C@@H]23)n1 1549162458 QIBRADLFZDLKDQ-HXUWFJFHSA-N 418.501 2.172 0 40 HEAB COc1cc(N2CCN(c3nc(SC)ncc3Br)CC2=O)ccn1 1888879130 SCYYDECHERGNKU-UHFFFAOYSA-N 410.297 2.218 0 40 HEAB CCc1nc2ccccc2n1CCC(=O)N(C)C[C@]1(O)CCCN(c2cnccn2)C1 2037883889 BHNHWBZCABIOFC-HSZRJFAPSA-N 422.533 2.269 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cc1 691981 ZULVZDBRHBQOIV-INIZCTEOSA-N 410.517 2.253 0 40 HEAB CC(=O)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cc1 815567 OMFZBNNMFYZSHY-GOSISDBHSA-N 418.471 2.322 0 40 HEAB Cc1c(C(=O)c2nn3c(nc(=O)c4ccccc43)s2)c(=O)n(-c2ccccc2)n1C 987992 CIOMEPYDQLBOAO-UHFFFAOYSA-N 417.450 2.333 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2cccc(F)c2)cc1 4569274 JNJRSJRNGQCIRE-QGZVFWFLSA-N 419.478 2.042 0 40 HEAB COc1ccc(C2=NO[C@@](CC(=O)O)(C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1 5483279 RDPBTHBEJXITCT-NRFANRHFSA-N 412.398 2.443 0 40 HEAB CC(C)CCNC(=O)[C@@H]1[C@@H]2C(=O)N3[C@H](c4ccco4)CC(=O)[C@@H](C)[C@H]3[C@]23C=C[C@H]1O3 6624301 ABSCUOCHZNHNMO-SDVYXZKYSA-N 412.486 2.243 0 40 HEAB biogenic O=C(NC1CC1)[C@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)c1ccccc1 7046200 IWJPEEKDXKDWEU-BLLLJJGKSA-N 407.517 2.159 0 40 HEAB CN(C)S(=O)(=O)c1ccc(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nc1 7356848 RLINEHGPIOAOCK-GOSISDBHSA-N 421.544 2.024 0 40 HEAB Cc1ccc(-n2nnnc2SCC(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc1 7586145 YFOMMJBEKCHYEV-SFHVURJKSA-N 408.531 2.454 0 40 HEAB O=C([C@@H](Sc1nnnn1Cc1cccs1)c1ccccc1)N1CCOCC1 8075758 WYQVTJRVWFSYGT-INIZCTEOSA-N 401.517 2.475 0 40 HEAB CCn1nnnc1SCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1 8324819 XFMJUFHJGGYUGL-UHFFFAOYSA-N 410.503 2.396 0 40 HEAB C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 8924128 CPTDXKCWVRMCLO-KSFYIVLOSA-N 413.474 2.232 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)C(=O)N(CCc3cccs3)C2=O)c1C 9576811 OCMFYHQPIPTKDJ-UHFFFAOYSA-N 401.444 2.112 0 40 HEAB O=C(COC(=O)/C=C/C(=O)OCC(=O)Nc1ccccc1F)Nc1ccccc1F 9580079 OCABSKDJHOANPK-MDZDMXLPSA-N 418.352 2.185 0 40 HEAB Cc1nnc(NC(=O)Cc2csc(NC(=O)c3ccc4c(c3)OCO4)n2)s1 9659332 DZJOOXTYINEDBY-UHFFFAOYSA-N 403.445 2.465 0 40 HEAB COc1cc2nc(SCC(=O)Nc3cc(C)n[nH]3)n3nc(C)nc3c2cc1OC 9679698 HSIBFLQMWAAAMP-UHFFFAOYSA-N 413.463 2.365 0 40 HEAB COc1ccccc1CNC(=O)c1cn(C)c2c(=O)n(-c3ccc(F)cc3)c(=O)[nH]c12 9820265 LAICVNMMXCMTDA-UHFFFAOYSA-N 422.416 2.095 0 40 HEAB CC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CCO)c3c2CCCC3)cc1 10256667 RXFJBRRXZZVFBB-UHFFFAOYSA-N 401.488 2.048 0 40 HEAB CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2cccc(F)c2)nc1C 12711836 UJVXZFHULAAIPU-UHFFFAOYSA-N 422.467 2.474 0 40 HEAB O=C(CCn1ncc(=O)c2ccccc21)N1CCC(C(=O)N2CCCCCC2)CC1 12905120 AMJBXVOEEPJJDP-UHFFFAOYSA-N 410.518 2.428 0 40 HEAB CCCN(C(=O)Cc1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13134266 CMHVXGOFUJZSFF-UHFFFAOYSA-N 410.449 2.292 0 40 HEAB CCN(C(=O)CCN1C(=O)S/C(=C\c2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1 13573454 TZMQMRDBFVKRMM-WMJYUBJYSA-N 422.528 2.149 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCCN1CCCC1 13646545 IQMYVECMGRSAQR-UHFFFAOYSA-N 423.579 2.476 0 40 HEAB O=C(COc1ccc(F)cc1)N1CCN(c2ccc3nnc(-c4ccco4)n3n2)CC1 13700679 VCRLVCBXODHKQQ-UHFFFAOYSA-N 422.420 2.251 0 40 HEAB Cc1nc2oc3c(N(C[C@H](C)O)C[C@@H](C)O)ncnc3c2c2c1COC(C)(C)C2 13811656 XVOCAENNKPTHNL-TXEJJXNPSA-N 400.479 2.499 0 40 HEAB CCN1CCN2c3cccc(Cl)c3C[C@@]3(C(=O)NC(=O)N(C(C)(C)C)C3=O)[C@@H]2C1 16972099 NEOVVIVDFOKJHO-KKSFZXQISA-N 418.925 2.270 0 40 HEAB C[C@@H](NC(=O)C1CCCCC1)C(=O)N1CCC(O)(Cn2ccc3ncccc32)CC1 19077760 REUJJZHXTOIUHM-QGZVFWFLSA-N 412.534 2.475 0 40 HEAB Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(C)CC3)c(=O)[nH]c2c1C 19234193 VBCGATBAKORJQS-LJQANCHMSA-N 409.538 2.223 0 40 HEAB CCOc1cc(CCC(=O)N2C[C@H]3CCc4nnc(-c5ccncc5)n4[C@H]3C2)on1 19532366 HTXCAZGYMSGNMI-WBVHZDCISA-N 408.462 2.305 0 40 HEAB COc1ccc(-c2cc3nc([C@H](C)NC(=O)COC[C@H]4CCCO4)nn3cn2)cc1 19574431 UATDZQLLICPASF-WMLDXEAASA-N 411.462 2.173 0 40 HEAB Cc1nn(C(F)F)c(C)c1S(=O)(=O)NCc1ccc(CN2CCOCC2)cc1 19577627 SPWZKUYFUUBAPF-UHFFFAOYSA-N 414.478 2.206 0 40 HEAB CS(=O)(=O)N1C[C@H](C(=O)Nc2nc(-c3ccccn3)cs2)Oc2ccccc21 19666126 WBZJQKGKHIFDLF-MRXNPFEDSA-N 416.484 2.371 0 40 HEAB CN(CC(=O)N1CCc2ccccc21)Cc1cc(N(C)C)nc([C@H]2CCCN2C)n1 19760091 ORWFFVJTXINQMR-HXUWFJFHSA-N 408.550 2.330 0 40 HEAB CC(C)NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc3c(c2)OCCO3)cc1 22227438 WAUAWHHWOACATA-UHFFFAOYSA-N 418.515 2.046 0 40 HEAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)N1CCCCCC1 22250238 ARWMTVNMDALYES-UHFFFAOYSA-N 416.927 2.142 0 40 HEAB COc1ccc(C(=O)NCC(=O)NC[C@@H](c2ccccc2)N2CCCC2)cc1OC 23740152 WMZXQWLXGGACDT-IBGZPJMESA-N 411.502 2.387 0 40 HEAB CCOc1ccc(-n2c(SCC(=O)N3CCNC3=O)nc3ccccc3c2=O)cc1 24908840 HLQCPGUYGMFEJB-UHFFFAOYSA-N 424.482 2.428 0 40 HEAB COC(=O)C[C@@H]1C(=O)NCCN1C(=O)/C=C/c1ccc(Cl)c(C(F)(F)F)c1 25022222 MECIYGXHETYZDH-MASHWEEQSA-N 404.772 2.262 0 40 HEAB COc1ccc(OC)c([C@H]2CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c1 31808462 SVDQMVCNKYMRCG-CYBMUJFWSA-N 405.418 2.338 0 40 HEAB CCOC(=O)C1=C(Cn2cnc3ccccc3c2=O)NC(=O)N[C@@H]1c1ccccc1 32745092 GJEGOHFEIHKKJQ-LJQANCHMSA-N 404.426 2.268 0 40 HEAB O=C(CCn1ncc(=O)c2ccccc21)NCc1ccc(C(=O)N2CCCC2)cc1 32901132 DWXVZGFZPYZCDZ-UHFFFAOYSA-N 404.470 2.339 0 40 HEAB O=c1c(Cl)c(NC[C@@H]([C@H]2CCOC2)N2CCOCC2)cnn1Cc1ccccc1 32908999 IHXOQCYUOWACFG-HKUYNNGSSA-N 418.925 2.094 0 40 HEAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCc2cc(-c3ccccc3)no2)cc1 32927482 HBLBSYZRISXQPH-UHFFFAOYSA-N 421.500 2.070 0 40 HEAB C[C@H](Cn1ccnc1)NC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1 40154175 DZKODCNDIRXWTJ-CQSZACIVSA-N 404.517 2.493 0 40 HEAB CCOC(=O)c1ccsc1NC(=O)CN1CCNC(=O)C[C@@H]1c1ccccc1 40155706 HWTFAUUZLAMINV-MRXNPFEDSA-N 401.488 2.427 0 40 HEAB CC1(C)CS(=O)(=O)N(c2cccc(C(=O)Nc3cccc(C(=O)O)c3)c2)C1=O 41182007 ZUIFUQJVVQFLLJ-UHFFFAOYSA-N 402.428 2.340 0 40 HEAB Cc1c(C(=O)NCc2ccnc(Oc3ccccc3)c2)cnn1-c1ccc(=O)[nH]n1 65498603 OKGBVDKOUILBTD-UHFFFAOYSA-N 402.414 2.381 0 40 HEAB O=C(CCN1CCCC1)N[C@@H]1CCc2ccc(S(=O)(=O)NC3CCCC3)cc21 72345785 NMIPPLFBCTWDID-HXUWFJFHSA-N 405.564 2.497 0 40 HEAB COCCN1Cc2c(C(=O)Nc3ccccc3)ncn2-c2ccccc2S1(=O)=O 96266170 BUFMNDRCGBTLAP-UHFFFAOYSA-N 412.471 2.275 0 40 HEAB COc1cc(CC(=O)N2[C@@H]3CC[C@@H]2CC(O)(c2nccn2C)C3)cc(OC)c1OC 100128919 CCWMCMGRWSPSHL-HZPDHXFCSA-N 415.490 2.030 0 40 HEAB O=C(NCCCN1CCOCC1)C1CCN(Cc2ccc(Br)cc2)CC1 219422436 NBCUCXAPGUSLIK-UHFFFAOYSA-N 424.383 2.500 0 40 HEAB CC(=O)Nc1cccc(C(=O)N2CCC(n3c(=O)[nH]c4ccc(F)cc4c3=O)CC2)c1 225762700 HNOWHOCBHCULEP-UHFFFAOYSA-N 424.432 2.265 0 40 HEAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccccc2OC)S(C)(=O)=O)c1 225848907 STRZBNGBZRXYCR-CQSZACIVSA-N 422.503 2.356 0 40 HEAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)NCCSc1ncn[nH]1 225997903 LOZNKJYLMOLRHK-UHFFFAOYSA-N 423.564 2.037 0 40 HEAB CC(=O)N1CCN(C(=O)[C@H](C)Oc2nn(-c3ccccc3)cc2Br)CC1 227153157 PIMPQUPFRORILT-ZDUSSCGKSA-N 421.295 2.093 0 40 HEAB Cc1ccc2nccc(N3CC[C@@](O)(CN(C)C(=O)CC(C)(C)CC(=O)O)C3)c2n1 257251041 JPECLMGZUGXSHH-JOCHJYFZSA-N 414.506 2.229 0 40 HEAB COc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NC[C@H]3CCCO3)c2)cc1 260561500 HMYMXVRLHWBYPP-GOSISDBHSA-N 404.488 2.429 0 40 HEAB O=C(O)COc1cccc(CN2CC[C@]3(COCc4cnc(NC5CC5)nc43)C2)c1 306129447 IDPHDPNUMYPJBY-JOCHJYFZSA-N 410.474 2.188 0 40 HEAB CN(C)C[C@@H](O)COc1ccc(NC(=O)Nc2ccccc2Cn2cncn2)cc1 502617762 IJGYJEICVQVJGY-GOSISDBHSA-N 410.478 2.272 0 40 HEAB O=C(CCc1ccccc1)N1C[C@@H](O)[C@](O)(CNCc2cccc(C(F)(F)F)c2)C1 585290551 CKLXSSMYJGIEKM-CTNGQTDRSA-N 422.447 2.362 0 40 HEAB O=C(C[C@H]1CO[C@@H]2CN(C(=O)Cc3ccc(F)cn3)C[C@@H]21)NCc1cccs1 1565545326 DBZKUABXQDAGNH-MORSLUCNSA-N 403.479 2.005 0 40 HEAB O=C(NCCc1nc2c(s1)CCC2)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 1644306068 OBPDDGBVHMFVSG-WBVHZDCISA-N 415.515 2.063 0 40 HEAB Cn1cc(-c2cnc(OC3CCN(C(=O)c4ccc5nc[nH]c5c4)CC3)nc2)cn1 1889258619 CPKISXAMKOWYCR-UHFFFAOYSA-N 403.446 2.437 0 40 HEAB COc1ccc(C(=O)N2CCC[C@@]3(CCCN(CC(=O)N4CCCC4)C3)C2)cn1 2056223800 BWPXAABRFBWHRJ-JOCHJYFZSA-N 400.523 2.031 0 40 HEAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCCC3)cc2c1 893566 DAISXIIGXCDSHG-XLIONFOSSA-N 408.506 2.441 0 40 HEAB CCCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C 1926297 FHSLRMZIRHRDLV-UHFFFAOYSA-N 403.460 2.181 0 40 HEAB CS(=O)(=O)c1ccc2nc(NC(=O)CS(=O)(=O)Cc3ccccc3)sc2c1 2191249 FTGYSMKHSQPNDF-UHFFFAOYSA-N 424.525 2.253 0 40 HEAB O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1ccc2c(c1)OCO2 3233436 CTWILEZVXPKAKV-ZDUSSCGKSA-N 402.428 2.263 0 40 HEAB C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc4c(c3)OCO4)c2C(N)=O)C1 3315436 NSQRUAMMCXMOIL-JTQLQIEISA-N 416.455 2.496 0 40 HEAB CC1CCN(c2nc3c(c(=O)n(Cc4cccc(Cl)c4)c(=O)n3C)n2C)CC1 4551015 KIQKUUATTOHPOJ-UHFFFAOYSA-N 401.898 2.372 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2ccccc2F)cc1 4569265 KTZAPSGODFJAPB-OAHLLOKOSA-N 419.478 2.042 0 40 HEAB CCc1ccccc1NC(=O)Cn1ccn(-c2ccc(OC)c(OC)c2)c(=O)c1=O 4570000 RYAJMMIMNQSNSB-UHFFFAOYSA-N 409.442 2.218 0 40 HEAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)C1=O 4787358 PXGNCGAMJMKQIX-HXOBKFHXSA-N 421.453 2.376 0 40 HEAB CC[C@@H](C)NC(=O)Cn1c(=O)n(-c2cc(OC)cc(OC)c2)c(=O)c2ccccc21 4877756 OSMZKXLEEHKZII-CQSZACIVSA-N 411.458 2.084 0 40 HEAB CC(C)[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N21)C(=O)NC1CCCC1 5324110 OZPYWKXYPQNFDK-FIKGOQFSSA-N 401.532 2.456 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1 6755251 OCJKYRRDOCXQJH-UHFFFAOYSA-N 407.536 2.448 0 40 HEAB O=C1C(=O)N(Cc2ccccc2)C(=O)N1CC(=O)N(Cc1ccccc1F)C1CC1 7945285 IZXIKECJDVYIFD-UHFFFAOYSA-N 409.417 2.308 0 40 HEAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)CCC2 8280118 HOMFOUUUKVEFJN-UHFFFAOYSA-N 400.500 2.126 0 40 HEAB Cc1ccc(C(=O)Nc2nc3c(s2)CC[C@@H]3C(=O)N2CCC(C(N)=O)CC2)cc1 9132360 JHOBOWOHAIRXGU-HNNXBMFYSA-N 412.515 2.458 0 40 HEAB CC[C@@H](C)n1c(C)cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc12 10233558 WIPRSKBLHYSRLF-CQSZACIVSA-N 423.473 2.172 0 40 HEAB COc1ccc(-c2nnc3n(Cc4ccccc4C)c4c(=O)[nH]c(=O)n(C)c4n23)cc1 10964903 UVTOMGSQNGESPK-UHFFFAOYSA-N 416.441 2.103 0 40 HEAB Cc1c(NC(=O)[C@@H](C)Sc2ncnc3c2cnn3C)c(=O)n(-c2ccccc2)n1C 11677275 XJBZHBJOZDMXNW-CYBMUJFWSA-N 423.502 2.280 0 40 HEAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c1 11858179 WEZMTWGMEZUYBY-CQSZACIVSA-N 408.501 2.417 0 40 HEAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NCc3cccnc3)cc1O2 12296455 KSYBTSNMYCBGMW-UHFFFAOYSA-N 423.469 2.123 0 40 HEAB biogenic CC(C)N(Cc1cc(=O)[nH]c2ccccc12)C(=S)NCCCN1CCOCC1 13685408 PIBLDJLGMFDZHH-UHFFFAOYSA-N 402.564 2.335 0 40 HEAB COc1ccc([C@H](CNC(=O)Cn2nc(-c3ccccc3)oc2=O)N2CCCC2)cc1 14114837 LGAMFLZELIKOLJ-FQEVSTJZSA-N 422.485 2.465 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(N)=O)CC2)cc1 17482010 FUWBZDGPEMZOIV-UHFFFAOYSA-N 401.488 2.133 0 40 HEAB Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)COc4ccccc4F)[C@H]3C2)cc1 19211730 ULARVUOYMOMGQR-AYBZRNKSSA-N 418.490 2.338 0 40 HEAB COc1cc(CCC(=O)N2CCC(c3nc(-c4nccs4)cc(=O)[nH]3)CC2)on1 19550414 TUSSKNUKLCKMPN-UHFFFAOYSA-N 415.475 2.229 0 40 HEAB CN(C)c1ncc(-c2cnn(C)c2)c([C@H]2CCN(C(=O)CC3(O)CCCCC3)C2)n1 19693199 IJFMKBXFTKEBLT-INIZCTEOSA-N 412.538 2.344 0 40 HEAB CNc1nc([C@@H]2CCCN2C)nc2c1CCN(S(=O)(=O)c1ccc(C)c(F)c1)C2 19707290 KBRBCAJZVCOWNY-SFHVURJKSA-N 419.526 2.480 0 40 HEAB CS(=O)(=O)N1CCCC[C@H]1C1CCN(Cc2ccnc(N3CCCC3)n2)CC1 19747017 RCPQFKJQPMTZPC-IBGZPJMESA-N 407.584 2.103 0 40 HEAB CCOc1ccc(N2C(=O)C[C@H](N3CCC(CCN4CCOCC4)CC3)C2=O)cc1 19890130 AJDGTHVZKGEGJG-NRFANRHFSA-N 415.534 2.152 0 40 HEAB Cc1ccccc1-n1ncc2c(C3CC3)nn(CC(=O)N3C[C@@H](C)O[C@H](C)C3)c(=O)c21 22768132 AMAGVWAQEQUVEW-HZPDHXFCSA-N 421.501 2.404 0 40 HEAB CN1CCc2nc(NC(=O)c3ccc(=O)n(CCOc4ccccc4)n3)sc2C1 23609225 GMSJAYLHNRIZFW-UHFFFAOYSA-N 411.487 2.019 0 40 HEAB CS(=O)(=O)N1CCC[C@H](C(=O)Nc2nnc(SCc3ccccc3)s2)C1 25899044 UMMAHRVDJCQCRB-ZDUSSCGKSA-N 412.562 2.441 0 40 HEAB Cc1ccc(S(C)(=O)=O)cc1NC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1 26909572 BYWVAZXMANXSLO-KRWDZBQOSA-N 400.500 2.428 0 40 HEAB CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H](CCSC)NC(=O)COc2ccccc2)C1 33005256 HVEWZHXWVMABMF-SJLPKXTDSA-N 422.547 2.105 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC(N)=O)cc3)C2)cc1 53475610 QWTPNZVWHOLJIF-QGZVFWFLSA-N 415.515 2.062 0 40 HEAB C[C@H](NC(=O)C(=O)NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1 56997949 GIOUHOBZHDCVIJ-KRWDZBQOSA-N 414.937 2.456 0 40 HEAB CCOC(=O)CN(C(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C1CC1 57993863 UIRJZIMNVNKAOM-HXUWFJFHSA-N 420.465 2.448 0 40 HEAB CCOc1ccc(-n2ccn(CC(=O)N[C@@H](C)c3ccc(OC)cc3)c(=O)c2=O)cc1 67256202 XAMXTJLUBONAJU-INIZCTEOSA-N 423.469 2.284 0 40 HEAB COc1cccc([C@H](C)NC(=O)Cn2ccn(-c3cc(F)ccc3C)c(=O)c2=O)c1 67320519 MRTGZGMVBADFSF-HNNXBMFYSA-N 411.433 2.333 0 40 HEAB O=C(NCc1nnc2ccccn12)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1 95476156 NMSNLFOJTXTYOE-UHFFFAOYSA-N 419.894 2.243 0 40 HEAB CC1(C)CC(NC(=O)C[C@@H]2N=C(O)N(CCc3ccccc3)C2=O)CC(C)(C)N1 95477158 HHGHNUNAJNULLK-KRWDZBQOSA-N 400.523 2.169 0 40 HEAB CCn1nnc2c(N3CC(C(=O)Nc4ccc(Br)c(C)c4)C3)ncnc21 96096791 PAJCUIZRKDKQMH-UHFFFAOYSA-N 416.283 2.387 0 40 HEAB O=C(NCc1cccnc1)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1 96343952 OXYANONLRVSSMG-GFCCVEGCSA-N 414.263 2.390 0 40 HEAB COc1ccc(N(CC(=O)NCCOc2cccc(C)c2C)S(C)(=O)=O)cc1 223910553 ROMOXGHRXNWZEK-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB COc1ccc(CCC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1C 224266776 FIVGFTSFQAANDN-UHFFFAOYSA-N 420.531 2.382 0 40 HEAB COC(=O)c1ccccc1NC(=O)C[C@@H](NS(C)(=O)=O)c1ccc(OC)cc1 225956429 UXXWSINMEAAGRC-QGZVFWFLSA-N 406.460 2.101 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N(C)C(=O)[C@@H]2CCCOC2)CC1 257210305 BUAQDXOCGQWBBN-LCKKVJLRSA-N 402.535 2.249 0 40 HEAB Cn1c(C(=O)N2CCCC[C@@H]2c2ncc(Cc3ccccc3)o2)cc(=O)n(C)c1=O 257249055 JGMXFCIRMDUBSC-QGZVFWFLSA-N 408.458 2.030 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)Cn2cc(C)cn2)CC1 257285314 PGOFYBICLNVOEL-MQSCRBSSSA-N 412.534 2.028 0 40 HEAB CCCCCC[C@H](C)/C=C(C)/C=C\C(=O)N[C@@H]1CC2(O[C@@H]1O)[C@H]1O[C@H]1C(=O)[C@H]1O[C@H]12 299888434 JHTWWPWUODMKEO-JKVJIXIUSA-N 419.518 2.175 0 40 HEAB CCC(=O)N1C[C@@H](c2cccnc2)[C@]2(C1)OCCN(Cc1ccc(OC)cc1)C2=O 306133126 MCTADLRLRZOQEK-REWPJTCUSA-N 409.486 2.224 0 40 HEAB O=C(CCc1c[nH]c2ccccc12)NCCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 524731809 LDCYNOCGHQFGMR-MJGOQNOKSA-N 404.514 2.498 0 40 HEAB biogenic O=C(Cc1ccc(Cl)cc1)N1CC[C@H](O)[C@@](O)(CNCCc2ccc(F)cc2)C1 643550551 OFLOYUOMKFBVJW-RBBKRZOGSA-N 420.912 2.178 0 40 HEAB CCOC(=O)c1cc2n(n1)C[C@@H](C)N(C(=O)[C@H]1CCN(c3cc(C)cc(C)c3)C1=O)C2 1155807802 XTOYBFFQNFLOOQ-APWZRJJASA-N 424.501 2.460 0 40 HEAB CNS(=O)(=O)c1ccc(C(=O)Nc2n[nH]c3c(Br)cc(C)cc23)o1 1168888308 TXYKZIFWLNKCDR-UHFFFAOYSA-N 413.253 2.387 0 40 HEAB CN(C(=O)c1cc(C(C)(C)C)n[nH]1)C1CN(c2ccc3nnc(C4CCC4)n3n2)C1 1775971591 RBGHEVGLZQIWSL-UHFFFAOYSA-N 408.510 2.373 0 40 HEAB O=c1ccc(-c2cccc(F)c2)nn1C1CN(S(=O)(=O)N2CCCCCC2)C1 1775974019 AMUHDECTWREYHG-UHFFFAOYSA-N 406.483 2.027 0 40 HEAB COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1Cl 810047 ZSJBYGHCTSXUNU-UHFFFAOYSA-N 424.906 2.403 0 40 HEAB COc1cccc(-n2nc(-c3ccnn3-c3cccc(Cl)c3)c(=O)n(C)c2=O)c1 1382830 YNMABTHYZQZTHD-UHFFFAOYSA-N 409.833 2.446 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N2CCCCC2)cc1 3240020 YSZNHTFSOZTWGJ-JLHYYAGUSA-N 408.520 2.286 0 40 HEAB CN(CC(=O)Nc1ccccc1N1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1 3297652 RYYWHLPZSHDIJC-UHFFFAOYSA-N 423.922 2.436 0 40 HEAB O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccc2c(c1)OCCO2 3435173 SNKUIFMFRGARJU-UHFFFAOYSA-N 412.366 2.494 0 40 HEAB COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)cc1OC 4814846 RTUUVUKDMBHFKI-UHFFFAOYSA-N 416.459 2.330 0 40 HEAB COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccccc4C)nc32)cc1OC 5143621 LTBIQTQMMIVZNU-UHFFFAOYSA-N 405.414 2.200 0 40 HEAB COc1ccc(NC(=O)CNc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1OC 6510135 FEDQHVYZQCFFSP-UHFFFAOYSA-N 407.492 2.313 0 40 HEAB COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3ccc(C)cc3)c2N)c1 6999476 IOOOWJDXYMQEPS-UHFFFAOYSA-N 410.434 2.077 0 40 HEAB CC(=O)c1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 7052382 QYTCOEWTVYXGNC-UHFFFAOYSA-N 408.501 2.475 0 40 HEAB CC[C@H](C)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)OC 8345799 MIGSWGMUYBVDTN-MAUKXSAKSA-N 410.536 2.100 0 40 HEAB CC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)cc1 9597185 ATUNLPNAZQWEER-AEFFLSMTSA-N 422.890 2.305 0 40 HEAB Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCNc1cccc(Cl)c1 10049490 CJLUWNQLPAKKNH-UHFFFAOYSA-N 414.897 2.459 0 40 HEAB CC(C)(C)OC(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1 10718445 XFKNCTPRYUXYLK-OAQYLSRUSA-N 400.431 2.013 0 40 HEAB O=C1N[C@@H](c2ccc(C(=O)O)cc2)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 11859244 VNJFEEZJUVVZBF-DEYYWGMASA-N 408.332 2.489 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)c1 15026959 FSZXSPMWNXILAB-LJQANCHMSA-N 404.488 2.493 0 40 HEAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NC2CC2)C1=O 15318328 QQCNVSSYEQTIAJ-QHCPKHFHSA-N 420.469 2.375 0 40 HEAB NS(=O)(=O)c1cccc(NC(=O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)c1 15630045 PLWJKRIKJATGFI-OAHLLOKOSA-N 409.467 2.479 0 40 HEAB COc1cccc(-c2nc3c(s2)CN(C(=O)CCN2C(=O)CCNC2=O)CC3)c1 19719851 BMLDAULLUXNOOR-UHFFFAOYSA-N 414.487 2.035 0 40 HEAB CNCc1cc(N(C)C)nc([C@@H]2CCCN2S(=O)(=O)c2ccc(OC)c(C)c2)n1 19760855 RMOZFJNTKHMJLN-KRWDZBQOSA-N 419.551 2.105 0 40 HEAB COc1cc(COC[C@@H](O)CN2CCN(c3ccccc3)CC2)cc(OC)c1OC 21487156 HABQIBLFPPJJFW-FQEVSTJZSA-N 416.518 2.412 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccsc1)N1CCN(C)CC1 22767162 BJAFGWQLDKRVHW-QGZVFWFLSA-N 409.577 2.332 0 40 HEAB CCc1nc(COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cs1 22929776 NLTTXMFJBIAREC-UHFFFAOYSA-N 410.517 2.392 0 40 HEAB COC(=O)c1cccc(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1 24598709 FKPUKHIIDCTQLV-UHFFFAOYSA-N 414.527 2.468 0 40 HEAB Cc1ccc(NC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1S(N)(=O)=O 25263031 VGAQOSXBUFCJBH-UHFFFAOYSA-N 416.286 2.318 0 40 HEAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCC[C@@H]2c2cccnc2)c1 29188307 BVSDFSWIHOJBKZ-QGZVFWFLSA-N 404.444 2.181 0 40 HEAB COC(=O)c1ccc(C)c(S(=O)(=O)NCc2ccc(CN3CCOCC3)cc2)c1 29973112 XVXOWUCHLZUJIG-UHFFFAOYSA-N 418.515 2.092 0 40 HEAB CC(C)NS(=O)(=O)c1cccc(CNC(=O)/C=C/c2ccc3c(c2)OCO3)c1 30444558 UQQQQNMWLBZFQB-VQHVLOKHSA-N 402.472 2.432 0 40 HEAB O=C(NCc1ccc(N2CCCC2)nc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 31313286 VBPGMAKLPLKSFS-KRWDZBQOSA-N 422.485 2.122 0 40 HEAB O=C(CN1C(=O)COc2cc(Br)ccc21)NCc1ccc2c(c1)OCO2 31729422 GOQWASZAAKUTGP-UHFFFAOYSA-N 419.231 2.220 0 40 HEAB COc1ccccc1NC(=O)c1ccc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 32106760 SCQKCWOTJOEWJZ-OAHLLOKOSA-N 403.460 2.256 0 40 HEAB CN(CC(=O)Nc1ccc(N2CCCC2=O)cc1)Cc1nc2ccccc2c(=O)[nH]1 35362831 NHJWDBMGNSXLFF-UHFFFAOYSA-N 405.458 2.120 0 40 HEAB Cc1n[nH]c2c1[C@H](c1c(C)nn([C@]3(C)CCS(=O)(=O)C3)c1C)SCC(O)=N2 44893156 FFWOXEWCAJCVPA-DOTOQJQBSA-N 409.537 2.489 0 40 HEAB Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc2)cc1 54003054 BTZOBFGEFSRXJL-IBGZPJMESA-N 400.500 2.367 0 40 HEAB CN(C(=O)[C@@H]1CSCN1S(=O)(=O)c1ccc(Br)s1)C1CC1 65567846 UWWCSXPYVZEIFD-VIFPVBQESA-N 411.368 2.195 0 40 HEAB CC(C)N(C)C(=O)[C@@H]1CSCN1C(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1 69324811 SAHGWOFTCVUMRN-ZDUSSCGKSA-N 424.466 2.362 0 40 HEAB CCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)N1CCC[C@@H](c2nncn2C)C1 69597052 DPRLBXKTHONVIX-AEFFLSMTSA-N 416.501 2.328 0 40 HEAB Cc1nccn1CCCNC(=O)CN1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2 72327559 RHJFIKJBEKZNFR-HSZRJFAPSA-N 424.501 2.115 0 40 HEAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)NCCc1c[nH]c2ccccc12 72406010 IZYPPRKHDCCSCC-INIZCTEOSA-N 400.504 2.313 0 40 HEAB CN(C(=O)CN1CCN([C@@H](C(N)=O)c2ccc(Cl)cc2)CC1)c1ccccc1 95466704 XXMIRPCLQPBWSZ-HXUWFJFHSA-N 400.910 2.147 0 40 HEAB COCc1cc(C[C@@H]2CC[C@H](O)[C@@H](CNC(=O)Nc3ccc(OC)cc3)O2)no1 96296018 LJUFFDVGJAJEJT-YTQUADARSA-N 405.451 2.102 0 40 HEAB biogenic,in-vitro Cc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)NC34CC5CC(CC(C5)C3)C4)C2=O)cc1 102571918 SQICYISCEOMYRG-AESUNOQTSA-N 421.501 2.373 0 40 HEAB COc1ccc(N(CC(=O)NCCOc2ccc(Cl)cc2)S(C)(=O)=O)cc1 223646524 KQWUDUPEACKIHV-UHFFFAOYSA-N 412.895 2.310 0 40 HEAB COc1ccc(CN2CC[C@@H](c3nc(C)c(CC(=O)N4CCOCC4)c(C)n3)C2)cc1 257247539 IZKQWTSWNQMTHD-HXUWFJFHSA-N 424.545 2.493 0 40 HEAB Cc1cc(C)c(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)c(C)c1 260910298 XTZGTOWCRKSHPW-KRWDZBQOSA-N 418.515 2.334 0 40 HEAB CCn1cc(CN2C[C@H]3Cc4nnc(C(=O)Nc5cccc(F)c5)n4C[C@H]3C2)cn1 306138374 RWBDCQSKOVOPAW-HZPDHXFCSA-N 409.469 2.190 0 40 HEAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)N[C@H](C)c3ccccc3)CC2=O)cc1 408652139 FKEVCSSGAGSPJU-QAPCUYQASA-N 424.453 2.247 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCCn1ccnc1 408701598 AUGQWACURMZBKO-UHFFFAOYSA-N 420.535 2.132 0 40 HEAB Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ncccn3)n2C)cc1 409125001 IOABMRLSFWKSKW-CYBMUJFWSA-N 411.491 2.135 0 40 HEAB CC(=O)N1CCC2(CCCCc3ccccc3OCCNC(=O)[C@H](C)NC2=O)CC1 643564871 KSFSTTRNRPSMGZ-KRWDZBQOSA-N 415.534 2.041 0 40 HEAB CCn1cc(S(=O)(=O)N2C[C@@H]3CCC[C@]3(COc3ncc(F)cn3)C2)nc1C 1888875728 TVSGHLBVMDPMOI-KBXCAEBGSA-N 409.487 2.010 0 40 HEAB COC(=O)C1=CN(C[C@@H]2CCCO2)C=C(C(=O)OC)C1c1ccc(O)c(OC)c1 781597 RMTWDARARIOUFX-AWEZNQCLSA-N 403.431 2.093 0 40 HEAB COc1ccc(NC(C)=O)cc1NC(=O)c1cc2c(=O)n3ccccc3nc2n1C 2917193 YTAUBBWPGGSRPF-UHFFFAOYSA-N 405.414 2.406 0 40 HEAB Cc1ccc(C)c(Cn2c(=O)c3c(nc4n3CCN4Cc3ccco3)n(C)c2=O)c1 3015584 NLKSMFOJNACAIZ-UHFFFAOYSA-N 405.458 2.175 0 40 HEAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1ccccc1 3239948 HHDOVTZOTFSKGK-DHZHZOJOSA-N 415.467 2.147 0 40 HEAB COc1cc(CC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc(OC)c1OC 3245612 HVEWPHZIHGPRFP-UHFFFAOYSA-N 417.414 2.208 0 40 HEAB Cc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c1 3378179 NMSYCAGALCSBPO-UHFFFAOYSA-N 408.545 2.307 0 40 HEAB Cc1cc(NC(=O)CSCC(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)no1 3424029 MYUNJTNOWGNEGW-MRXNPFEDSA-N 417.487 2.392 0 40 HEAB CC(C)(C)NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 4272522 LLWDQVLSFJTWMI-UHFFFAOYSA-N 419.547 2.342 0 40 HEAB Cc1ccc2[nH]c(=O)c(CN(CCCO)Cc3nnnn3Cc3ccccc3)cc2c1 4847531 JXSBKPCKBFMMJY-UHFFFAOYSA-N 418.501 2.256 0 40 HEAB O=C(NCc1cccs1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 4907792 PNQYKXXMQYYQDV-UHFFFAOYSA-N 407.517 2.178 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)COc2ccccc2OC)cc1 5279604 WVRMUIMCVFXSEI-UHFFFAOYSA-N 406.504 2.421 0 40 HEAB COc1ccccc1-c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NC(=O)c4ccco4)CO[C@H]23)n1 5433954 MWZFZSXXHJFFHO-XAMWDVODSA-N 422.441 2.122 0 40 HEAB biogenic,in-vitro Cc1cc(C(=O)Cn2cc(S(=O)(=O)N(C)C)ccc2=O)c(C)n1Cc1ccco1 6882398 ZEZQOGZFZKRBJQ-UHFFFAOYSA-N 417.487 2.041 0 40 HEAB COc1ccc(NC(=O)CN(C)CC(=O)N2CCN(c3ccccc3F)CC2)cc1 7356355 FEPZXWSGDZRZII-UHFFFAOYSA-N 414.481 2.053 0 40 HEAB COc1ccc([C@@H](CNC(=O)Cc2nn(C)c(=O)c3ccccc23)N2CCCC2)cc1 8231446 RUELDHFXRJYVOV-JOCHJYFZSA-N 420.513 2.438 0 40 HEAB O=C(c1ccc(F)c(F)c1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 8242388 VNGYKIOSMFMPEB-UHFFFAOYSA-N 402.369 2.390 0 40 HEAB Cc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1CC(=O)N1CCOC1=O 8747252 JKRAAVUESUILAB-GOSISDBHSA-N 422.441 2.130 0 40 HEAB O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)Nc1ccccc1F 8918775 WLFWXVNNMXRRHR-UHFFFAOYSA-N 411.437 2.454 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NC[C@@H]2CCCO2)cc1 9094853 VKWQBJNXVBLNDW-AZUAARDMSA-N 402.516 2.180 0 40 HEAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCSCc1cccs1 9314811 HTSDMWKHQYXUFM-GFCCVEGCSA-N 409.558 2.225 0 40 HEAB COc1ccc(Cl)cc1N(CC(=O)NCCCN1CCCCC1)S(C)(=O)=O 10278013 XQJRGQYNIXUYCI-UHFFFAOYSA-N 417.959 2.107 0 40 HEAB COc1ccc(CNC(=O)CCC2=Nc3ccccc3S(=O)(=O)N2)cc1OC 12415204 SSCDIVLGBRUACB-UHFFFAOYSA-N 403.460 2.122 0 40 HEAB COc1ccc(CNC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2OC)cc1 16187913 IKCHEFQCHCNJFV-UHFFFAOYSA-N 412.895 2.294 0 40 HEAB CCOC(=O)c1sc(NC(=O)[C@H]2CCCN2S(C)(=O)=O)nc1-c1ccccc1 16847815 UGWNFAOEFOICNJ-CYBMUJFWSA-N 423.516 2.349 0 40 HEAB CC[C@H](C)C(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccncc1)C2 19499841 QXEMMDXSFQIDEN-KBXCAEBGSA-N 409.490 2.073 0 40 HEAB CS(=O)(=O)N1C[C@@H](C(=O)NCc2ccccc2N2CCCC2)Oc2ccccc21 19718689 BQKWYHIPSWPAIN-FQEVSTJZSA-N 415.515 2.130 0 40 HEAB COc1cc2ncn(CC(=O)NCCc3ccc(Cl)cc3)c(=O)c2cc1OC 20715637 MTPLVORGUCKKTH-UHFFFAOYSA-N 401.850 2.426 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N2CCC[C@@H](C(F)(F)F)C2)cc1 21961158 KLFJRTLTGMDOTG-CQSZACIVSA-N 406.426 2.359 0 40 HEAB Cc1ccc(-c2noc(CN3CCN(Cc4cc(=O)n5ccsc5n4)CC3)n2)cc1 22841088 WMQSDIOZBAGBJP-UHFFFAOYSA-N 422.514 2.432 0 40 HEAB CCc1c(C(=O)N(C)Cc2ccc3c(c2)OCCO3)cnn1-c1ccc(OC)nn1 24542309 QCCFXGKTMKNUJE-UHFFFAOYSA-N 409.446 2.277 0 40 HEAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NOCc2ccccc2)c1 25284244 OTRLESLPPKZLQT-UHFFFAOYSA-N 403.504 2.399 0 40 HEAB COc1cccc([C@H](CNC(=O)Cn2c(=O)n(C)c3ccccc32)N2CCCC2)c1 27343121 LBQGCDQNNFLVGA-NRFANRHFSA-N 408.502 2.302 0 40 HEAB Cc1c(F)c(N2CC[C@H](N)C2)nc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F 27562816 SKYPQEVVXGJKIJ-NSHDSACASA-N 418.375 2.347 0 40 HEAB CC(=O)Nc1cccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 30943604 GPORQGXCKJZQDB-QGZVFWFLSA-N 423.878 2.464 0 40 HEAB COc1ccc(C(=O)O[C@@H]2C[C@H](C)OC2=O)cc1S(=O)(=O)N1CCCC[C@@H]1C 32736469 BQKQDSYCFUAAED-HEHGZKQESA-N 411.476 2.119 0 40 HEAB Cc1ccc(OCC(=O)N2C[C@@H](C(=O)N3CCN(C)CC3)Oc3ccccc32)cc1C 32936577 PXMCBMKCUDFUCD-QFIPXVFZSA-N 423.513 2.250 0 40 HEAB CC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1 35291729 MDWPAWBYJOGJBN-UHFFFAOYSA-N 411.443 2.367 0 40 HEAB CCCn1nc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c2ccccc2c1=O 36623937 VPTRZVVUYIHJLW-UHFFFAOYSA-N 404.470 2.405 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCCSc1ccccc1)O2 38836593 HZZBUSZOLKTIAS-GOSISDBHSA-N 406.529 2.431 0 40 HEAB CON(C)S(=O)(=O)c1ccc(NC(=O)c2cncn2-c2ccc(F)cc2)cc1 39981648 ZLPLMRPDYLNKGI-UHFFFAOYSA-N 404.423 2.446 0 40 HEAB COC(=O)C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1ccccc1 40070075 NNWXORBBLOJMBS-RDJZCZTQSA-N 410.426 2.189 0 40 HEAB Cc1ccc(CNC(=O)C2CCN(C(=O)CCNC(=O)[C@H]3C[C@@H]3C)CC2)cc1F 40113938 LGANCRVLLQIZPD-YJBOKZPZSA-N 403.498 2.151 0 40 HEAB O=C(CNC(=O)c1c[nH]c2ccccc2c1=O)NCc1ccccc1OC(F)F 40122827 AEJXGUDWXKASDT-UHFFFAOYSA-N 401.369 2.176 0 40 HEAB CS(=O)(=O)Nc1nc2ccc(NC(=O)C3CCN(C(=O)C4CC4)CC3)cc2s1 58106753 KXQLSDAOHZFOMW-UHFFFAOYSA-N 422.532 2.255 0 40 HEAB COc1ccc(-c2cc3c(c(OC)c2)OCCN(c2ncccc2C(N)=O)C3)nn1 67603975 DFWLCDVZQNTUTQ-UHFFFAOYSA-N 407.430 2.054 0 40 HEAB CN(C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1)[C@@H]1CCC[C@@H]1S(C)(=O)=O 78879508 PGMCTRASRLTYTJ-CVEARBPZSA-N 402.557 2.448 0 40 HEAB COc1ccc(N2CCC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2)nn1 95477100 PFCUTOSXYFOMPJ-UHFFFAOYSA-N 400.479 2.078 0 40 HEAB C[C@@H](CNC(=O)[C@@H]1CCCC[C@H]1C(=O)NC[C@@H](C)Cn1cccn1)Cn1cccn1 95975793 UWKSCDJLFZOPHD-IYWMVGAKSA-N 414.554 2.091 0 40 HEAB CN1C(=O)CO[C@@H](C(=O)Nc2ccc(N3CCOCC3)cc2)[C@H]1c1ccc(F)cc1 96181657 MCVIGZXNOSIMJD-NHCUHLMSSA-N 413.449 2.199 0 40 HEAB COc1cccc(-c2noc(CN(C)C(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)n2)c1 219021383 GVIHARCSZBYWGB-CALCHBBNSA-N 424.457 2.045 0 40 HEAB CCSc1nnc(NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)s1 222756080 XEOLULIDTNTHTM-UHFFFAOYSA-N 404.514 2.190 0 40 HEAB CCc1ccccc1N(CC(=O)NCCOc1ccc(OC)cc1)S(C)(=O)=O 223630944 SHVODOGBINCXMF-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223845931 UDJIQNDXGSSLLA-CQSZACIVSA-N 420.487 2.110 0 40 HEAB CSc1nnc([C@@H]2CCCN2C(=O)[C@H](C)N2C(=O)[C@H](C)Oc3ccccc32)n1C 248032256 LNVRHRLXUZRYKT-YDHLFZDLSA-N 415.519 2.403 0 40 HEAB O=C(c1ccc(N2C(=O)c3cnncc3C2=O)cc1)N1CCN(c2ccccc2)CC1 408976463 RJFJXLSLEDJBQQ-UHFFFAOYSA-N 413.437 2.240 0 40 HEAB Cn1c(=O)n(C)c2cc(N3CCCCC3)c(NC(=O)COC3CCOCC3)cc21 500340942 BAYLWUKPNOQEJQ-UHFFFAOYSA-N 402.495 2.001 0 40 HEAB CCN(CC)Cc1ccc(C(=O)N2CCN(C[C@@H]3CN(C(C)C)CCO3)CC2)cc1 513429285 RTFZDKZDKSAFAK-HSZRJFAPSA-N 416.610 2.395 0 40 HEAB Cc1cncc(O[C@@H]2CCOC3(C2)CN(C(=O)Cc2ccc4c(c2)CCCO4)C3)n1 575404517 NGEZKWHHEHEDQB-LJQANCHMSA-N 409.486 2.492 0 40 HEAB Cn1cc(/C=C/C(=O)N2CCC(Cc3cnc(Nc4ccccn4)cn3)CC2)cn1 585292169 XRMGZXJFCXJDAR-AATRIKPKSA-N 403.490 2.843 0 40 HEAB C[C@H](NS(=O)(=O)c1cccc(Cl)c1O)c1cccc(S(=O)(=O)N(C)C)c1 1186508158 UDGDVSXAOKPZHE-NSHDSACASA-N 418.924 2.335 0 40 HEAB Cc1cccc(OC[C@@]2(O)CN(Cc3ccc(OCCN(C)C)cc3)CC[C@@H]2O)c1 2037942811 FQKBTIPBPGVVGW-ZEQRLZLVSA-N 414.546 2.312 0 40 HEAB CCn1c(=O)c(C(=O)CN2c3ccccc3C[C@H]2C)c(N)n(Cc2ccccc2)c1=O 2616666 FQUMTJXVALPXPF-MRXNPFEDSA-N 418.497 2.294 0 40 HEAB CN1CCN(NC(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3n2)CC1 2782220 UQUAQFMIJXOSMS-UHFFFAOYSA-N 422.386 2.446 0 40 HEAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)N1CCc2ccccc2C1 3427147 VPLNRSQXRJBCBX-FQEVSTJZSA-N 402.454 2.216 0 40 HEAB CCNC(=O)NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1C[C@H]1CCCO1 6056157 KBMWMDQWUVICTA-OAHLLOKOSA-N 419.507 2.071 0 40 HEAB CCN1C[C@H](CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)Oc2ccccc21 7726414 VHHNSHCVUWLSGS-HNNXBMFYSA-N 404.488 2.366 0 40 HEAB COc1ccc(NC(=O)COC(=O)c2sc3nc(C)[nH]c(=O)c3c2C)c(OC)c1 9166627 LACZDODINVKHHB-UHFFFAOYSA-N 417.443 2.414 0 40 HEAB CCn1cc([C@@H]2C[C@H](C(=O)Nc3ccccc3SC)N(C)S(=O)(=O)N2)c(C)n1 12130366 GKZKFNYNFQSWHJ-JKSUJKDBSA-N 423.564 2.152 0 40 HEAB Cc1csc([C@H](Cc2ccsc2)NC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)n1 12227516 KYMRFNXNMFRXLX-CABCVRRESA-N 413.590 2.032 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cccc3c2O[C@H](C)[C@H]3C)CC1 12697237 LRZYQGFVPCWVHE-TZMCWYRMSA-N 419.503 2.323 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)N3CCN(C)c4nc5ccccc5nc43)CC2=O)cc1 13007015 MYXMIZPMFYYFQJ-HNNXBMFYSA-N 417.469 2.474 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCc2ccc(OC)cc2)cc1 13633262 MCPYPNAMACVLFF-UHFFFAOYSA-N 420.531 2.463 0 40 HEAB Nc1nonc1C(=O)NCCNCc1ccccc1OCc1ccccc1Cl 13942019 IBFYXHUEHSJNLK-UHFFFAOYSA-N 401.854 2.404 0 40 HEAB NS(=O)(=O)c1ccc(C(=O)Nc2cccc(I)c2)cc1 15700090 GIHCBMDRPFDLAF-UHFFFAOYSA-N 402.213 2.191 0 40 HEAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C(=O)OC)cc2)cc1C 16692283 VRQUTJOHQIKERT-UHFFFAOYSA-N 420.487 2.440 0 40 HEAB Cc1nc(C)n(C[C@H](C)C(=O)N2CCN([C@@H](c3ccccc3)c3nccn3C)CC2)n1 19285871 WBESCWNEKYMOQG-UWJYYQICSA-N 421.549 2.198 0 40 HEAB Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCc3ccc(Cl)cc3)C2)cn1 19290733 SBKGCEZEXXQKQD-INIZCTEOSA-N 424.954 2.223 0 40 HEAB CN1CCc2nc([C@H]3CCCN(C(=O)COc4ccccc4F)C3)nc(O)c2C1 19590248 MGZMAEHKRGKWEB-AWEZNQCLSA-N 400.454 2.094 0 40 HEAB CCCC(=O)N1CCC(N2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)CC1 19699453 SEJVIJMACXCQDB-UHFFFAOYSA-N 412.534 2.364 0 40 HEAB CCn1nccc1C(=O)N1CCC[C@H](N(C)S(=O)(=O)Cc2ccccc2)CC1 19749863 BVCBUCSJVHCELJ-SFHVURJKSA-N 404.536 2.360 0 40 HEAB C[C@H](C(=O)NCc1ccccc1-n1ccnc1)N(c1ccc(F)cc1)S(C)(=O)=O 20455426 FRODURXJBMRDGF-OAHLLOKOSA-N 416.478 2.482 0 40 HEAB COc1ccc(CNC(=O)[C@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)cc1OC 20482396 CKXJDHUDDUSDDT-ZDUSSCGKSA-N 410.467 2.314 0 40 HEAB CNc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)C[C@H](C)C2 20801781 VAOFHSDZMULPIY-CQSZACIVSA-N 409.490 2.334 0 40 HEAB Cc1cccc(NC(=O)CN2CCN(CC(=O)NCc3ccccc3F)CC2)c1C 21582866 AEYFRQCFTLJNHL-UHFFFAOYSA-N 412.509 2.315 0 40 HEAB CCC(=O)Nc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(C)cc2OC)cc1 21682530 QYLGCUCHUSKOSD-UHFFFAOYSA-N 419.503 2.060 0 40 HEAB N[C@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F 22011950 MFFMDFFZMYYVKS-VIFPVBQESA-N 407.318 2.017 0 40 HEAB biogenic,in-vitro C[C@H]1CN(CCNC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)C[C@@H](C)O1 22612095 HTYDWFSIPHVBLP-CALCHBBNSA-N 423.513 2.441 0 40 HEAB O=C(NCCCn1ccnc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607570 VEFBFOHKDIARQH-UHFFFAOYSA-N 424.954 2.285 0 40 HEAB Cc1ccc(S(=O)(=O)CCC(=O)N[C@@H](CN2CCOCC2)c2ccccc2)cc1 25107124 ZKNMAHMGVYDQNR-NRFANRHFSA-N 416.543 2.349 0 40 HEAB COc1ccc([C@@H]2CCCN2C(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1OC 25617346 NBOAZJXRMRDKBR-KRWDZBQOSA-N 423.469 2.461 0 40 HEAB O=C(NC1CCN(C(=O)NCc2ccnc(N3CCOCC3)c2)CC1)c1ccccc1 26382957 PYPAKHOSWUPDNX-UHFFFAOYSA-N 423.517 2.022 0 40 HEAB Cc1cc2n(CC(=O)Nc3cccc(C(=O)N(C)C)c3)c(=O)c3ccccc3n2n1 32909176 JFQOLZLPBWLTDU-UHFFFAOYSA-N 403.442 2.298 0 40 HEAB COC(=O)[C@@H](CCSC)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccccc1OC 36593278 BCRJAWIOWBIOSP-QAPCUYQASA-N 418.519 2.370 0 40 HEAB biogenic CC[C@@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1 42669308 CRCDIYPYYLOUFC-CYBMUJFWSA-N 410.517 2.419 0 40 HEAB C[C@H]1CCCN(CCCCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C1 48325949 QOODKMAVZLNLSA-ICSRJNTNSA-N 407.580 2.468 0 40 HEAB Cc1ccc(C)c(Cn2nc3c(S(=O)(=O)N4CCCCC4)cccn3c2=O)c1 49006278 JPOFNTCUGMMMTQ-UHFFFAOYSA-N 400.504 2.336 0 40 HEAB CCOc1ccc(NC(=O)Cn2nc3c(N4CCC[C@H](C)C4)nccn3c2=O)cc1 49399843 ZPQUPJNVDFSVCF-HNNXBMFYSA-N 410.478 2.165 0 40 HEAB Cc1ccccc1OC[C@H](C)NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 55694808 RDVHHWSHEIQKJR-KRWDZBQOSA-N 418.515 2.213 0 40 HEAB COc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)c(OC)c1 56122276 HCOYBEJBQFJRIO-UHFFFAOYSA-N 404.488 2.481 0 40 HEAB Cc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)N2CCN(c3ccccc3O)CC2)cc1 57435566 XVEJSXMLKQBAHK-GOSISDBHSA-N 410.518 2.308 0 40 HEAB CCN(CC)S(=O)(=O)N1CCN([C@@H](C)C(=O)Nc2ccc(F)cc2Cl)CC1 58419707 SCFIKIUTHYBRND-ZDUSSCGKSA-N 420.938 2.010 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@H](c3n[nH]c(C)n3)C2)cc1Br 79107803 VYPLNIVOGCDONW-NSHDSACASA-N 415.313 2.453 0 40 HEAB COc1cccc2c1OC(=O)C1=C(N)S[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]12 79475849 JLPLDXBIQJGJAB-JKIFEVAISA-N 408.435 2.173 0 40 HEAB CCOC(=O)C1(NC(=O)/C=C/c2ccc(OC(F)F)c(OC)c2)CCN(C)CC1 95446983 CSMCCNONQSSMKQ-SOFGYWHQSA-N 412.433 2.454 0 40 HEAB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc4c(c3)ncn4C)N=C2O)cc1 95480104 AYVOXGOHFGQYIF-QGZVFWFLSA-N 407.430 2.236 0 40 HEAB CCN1C[C@]2(CC1=O)CN(Cc1cnn(C)c1)CCN(C(=O)Nc1ccccc1)C2 96036256 XEBOWBSTNMRGEO-QFIPXVFZSA-N 410.522 2.008 0 40 HEAB COc1cc(Br)c(NC(=O)N2CCN(C[C@H](C)O)[C@@H](C)C2)cc1OC 107508707 PQSYHZYOPLMTAV-RYUDHWBXSA-N 416.316 2.385 0 40 HEAB CSc1ccc(S(=O)(=O)NCc2cccc(F)c2)cc1C(=O)N1CCOCC1 223892976 DMSOAQQVWIXSDS-UHFFFAOYSA-N 424.519 2.499 0 40 HEAB NC(=O)[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1OCCN1CCCC1 257232055 GJGHYJGNMQBSSA-HSZRJFAPSA-N 422.573 2.333 0 40 HEAB CN(C)C(=O)c1cnn2c([C@@H]3CCN(C(=O)Cc4c[nH]c5ccccc45)C3)ccnc12 257277686 NYZQPQQNVQNJDZ-OAHLLOKOSA-N 416.485 2.471 0 40 HEAB COc1ccc(N(CC(=O)N[C@H](C)c2ccccc2OC)S(C)(=O)=O)c(OC)c1 260793198 HDWYDDNSWYKHQM-CQSZACIVSA-N 422.503 2.356 0 40 HEAB Cc1ncsc1CN1C[C@@H]2Cc3nnc(C(=O)NCc4ccccc4)n3C[C@H]2C1 306143527 YEQICXSMTWMIGI-DLBZAZTESA-N 408.531 2.277 0 40 HEAB CN1c2ccccc2N(C2CCN(S(=O)(=O)c3cccs3)CC2)S1(=O)=O 390831746 UNYQZMQVEJMZOL-UHFFFAOYSA-N 413.546 2.102 0 40 HEAB CCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1 408562223 YHMQDXRQBKPZRD-UHFFFAOYSA-N 415.559 2.405 0 40 HEAB Cn1cncc1CNc1ncc2c(n1)[C@@]1(CCN(Cc3cccc(O)c3)C1)COC2 503876471 PVINOZVNJXGORA-JOCHJYFZSA-N 406.490 2.202 0 40 HEAB CC(=O)Nc1cccc2c1ccn2CC(=O)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@H]21 524729132 FIEXAPNDLQYVQZ-FUHIMQAGSA-N 408.502 2.459 0 40 HEAB biogenic CCn1cc(S(=O)(=O)N2C[C@@H]3CCC[C@@]3(COc3ncc(F)cn3)C2)nc1C 1888875730 TVSGHLBVMDPMOI-KSSFIOAISA-N 409.487 2.010 0 40 HEAB Cc1cc(N2CCOCC2)nc(N2CCN(c3ccnc(C(F)(F)F)c3)CC2)n1 1889118451 WXNOVMPUVSQVFN-UHFFFAOYSA-N 408.428 2.362 0 40 HEAB Cc1ccccc1CN(c1ccc(C(=O)N2CCN(C)CC2)cc1)S(C)(=O)=O 983148 GBKAQXYINAQJRH-UHFFFAOYSA-N 401.532 2.349 0 40 HEAB Cc1cccc(N(CC(N)=O)[C@H]2SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)c1 1245495 FLOGCUDSCLNBCO-SFHVURJKSA-N 413.455 2.207 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)CSc2nnc3ccc4ccccc4n23)cc1 2889230 WMHHYMOWLPRUDG-UHFFFAOYSA-N 413.484 2.261 0 40 HEAB CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(C(=O)N(C)C)cc1)C2=O 4513537 ZYDSARBFVSSXTP-UHFFFAOYSA-N 400.479 2.218 0 40 HEAB CCCOc1ccc(N2C(=O)C[C@@H](N3CCC(C(=O)N4CCCC4)CC3)C2=O)cc1 4704131 XKRVAXFSBLRSCL-HXUWFJFHSA-N 413.518 2.442 0 40 HEAB O=C(COC(=O)C1(CC(=O)N2CCOCC2)CCCC1)Nc1c(F)cccc1F 6560103 IDBSWDKVBYQISU-UHFFFAOYSA-N 410.417 2.256 0 40 HEAB Cc1ccc(C(=O)Nc2ccnn2[C@H](C)C2CC2)cc1S(=O)(=O)N1CCOCC1 6949288 WRMAOVIMRQGESZ-OAHLLOKOSA-N 418.519 2.436 0 40 HEAB Cc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(N)(=O)=O)c1 7417464 NSAMSXAIIBSVJP-UHFFFAOYSA-N 405.295 2.206 0 40 HEAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)NCCSCc1ccccc1 7642966 YWYSMKABSXHOAJ-UHFFFAOYSA-N 403.529 2.165 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)OCc2cc(=O)oc3c(C)c(O)ccc23)c1 7654459 ILRDJIMPJCOJTK-UHFFFAOYSA-N 403.412 2.072 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C 8196661 OWNSFTFOTJCTPI-UHFFFAOYSA-N 420.487 2.117 0 40 HEAB CCn1c(COC(=O)c2cc(CO)oc2C)nc2cc(S(=O)(=O)N(C)C)ccc21 10725283 BZTRCQPCVUCNAA-UHFFFAOYSA-N 421.475 2.057 0 40 HEAB CCc1cc(O)n2nc([C@@H]3CCCN(C(=O)c4ccc(C(N)=O)cc4F)C3)cc2n1 12134636 JVNCVGDXYROUQA-CYBMUJFWSA-N 411.437 2.255 0 40 HEAB COc1ccc(OC)c2[nH]c(C(=O)NCC(=O)Nc3ccc4c(c3)OCCO4)cc12 12409348 CIZDHPQGSLBNNQ-UHFFFAOYSA-N 411.414 2.325 0 40 HEAB CC1(C)CC(NC(=O)CCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC(C)(C)N1 12765709 YDMPPJWEUSBPSR-UHFFFAOYSA-N 422.533 2.467 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H]1Cn1nnc(-c2cccs2)n1 19561749 PFUPHGUQNSGBQG-CYBMUJFWSA-N 423.495 2.403 0 40 HEAB Cc1nc2[nH]c(C)c(CCC(=O)N[C@H](c3ccncc3)c3cccs3)c(=O)n2n1 19577117 YXLRSXHFLJYICR-GOSISDBHSA-N 408.487 2.329 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)N2CCN(C)CC2)c(C)c1 20953513 HMBJDWSPLWIFCN-GOSISDBHSA-N 409.577 2.332 0 40 HEAB COc1cccc(OCCOC[C@@H](O)CN2CCN(c3ccc(F)cc3)CC2)c1 23224717 BEQUTUGOIHZQOT-FQEVSTJZSA-N 404.482 2.413 0 40 HEAB COc1ccc(-c2noc(CN3C(=O)N[C@](C)(c4ccc5c(c4)OCO5)C3=O)n2)cc1 23934758 AICRZPKUIIWRMS-OAQYLSRUSA-N 422.397 2.441 0 40 HEAB O=C(Nc1ccccc1OCC(F)(F)F)C1CCN(c2ccc3nnnn3n2)CC1 26138023 UBKFHFCHVMWKFE-UHFFFAOYSA-N 421.383 2.316 0 40 HEAB COC(=O)[C@H](CC(C)C)NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3 30849138 ZWHVSLLZRLCRGV-AWEZNQCLSA-N 405.520 2.431 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2nc3ccccc3s2)cc1 32732222 KSFIEUTUBQYUHO-GFCCVEGCSA-N 405.501 2.288 0 40 HEAB Cc1cc(C)n(-c2nnc(SCC(=O)N[C@H](C)c3ccccc3Cl)n2N)n1 32776492 JBLUKIVQYVLRAF-GFCCVEGCSA-N 405.915 2.417 0 40 HEAB NS(=O)(=O)c1ccc(/C=C/C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 32854961 KRFBIOWKVIPSOZ-DNXKIMQPSA-N 414.483 2.482 0 40 HEAB COc1ccccc1Nc1nnc(SCC(=O)N[C@H]2CCCCNC2=O)s1 32912835 DRSNYLPTCULWAF-LBPRGKRZSA-N 407.521 2.167 0 40 HEAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(Cc3ccccn3)CC2)c2ccccc21 36367165 PHYAETGUWRKPRX-OAQYLSRUSA-N 408.458 2.064 0 40 HEAB CC(C)N1C[C@H](C(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)CC1=O 40122052 CKSZEDCWZARINX-OAHLLOKOSA-N 411.424 2.247 0 40 HEAB CCOc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(F)c3)c2=O)cc1 40478183 GCONWKRYTRHMNG-UHFFFAOYSA-N 422.420 2.213 0 40 HEAB Cc1ccc(OC[C@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 44853003 NHVLVKMQQYGWDC-OXJNMPFZSA-N 418.515 2.414 0 40 HEAB COc1ccccc1NC(=O)Cn1cccc(S(=O)(=O)N2CCCCCC2)c1=O 49409222 QDPWEEKJPPBJSX-UHFFFAOYSA-N 419.503 2.060 0 40 HEAB COc1ccccc1OCCc1cc([C@@H]2CCN(C(=O)c3ccc(=O)n(C)c3)C2)n[nH]1 72371646 RHPKFTAXNXDPRW-MRXNPFEDSA-N 422.485 2.368 0 40 HEAB COc1ccc(CCNC(=O)c2nnn(-c3ccc(Br)cc3)n2)cc1 77100488 LOHFUMQKNKQNOM-UHFFFAOYSA-N 402.252 2.406 0 40 HEAB O[C@@H](CN1CCN(c2cc(C(F)(F)F)nc(-c3ccccn3)n2)CC1)[C@@H]1CCCO1 79076623 TVAPYPRYQXODOA-HOTGVXAUSA-N 423.439 2.219 0 40 HEAB CCS(=O)(=O)N1CCC2(CC1)C[C@H](CC(=O)N1CCOCC1)c1ccccc12 96052851 BDYVKJBZSAJTKH-KRWDZBQOSA-N 406.548 2.106 0 40 HEAB CCc1ccc(N2C(=O)CN(Cc3ccccc3OC)[C@H]3CS(=O)(=O)C[C@H]32)cc1 96355821 AKLLEPHEWOSGQN-VQTJNVASSA-N 414.527 2.272 0 40 HEAB COC(=O)[C@]1(CCN2CCOCC2)C(=O)C[C@H]2CC[C@H]1N2Cc1ccc(F)cc1 100186310 PLUCSWSEINOFSF-KNKQGSTJSA-N 404.482 2.013 0 40 HEAB O=C1[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1cccc(Cn2cc(Br)cn2)c1 102630068 JGCZEPGZXAWPFL-WCVJEAGWSA-N 402.248 2.361 0 40 HEAB CCOc1ccccc1N(CCCC(=O)Nc1ccccc1C(N)=O)S(C)(=O)=O 113960957 IUJJARGEPJTMDC-UHFFFAOYSA-N 419.503 2.369 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H]3CCCO3)cc2)cc1OC 223990006 MWLJJTWFJWMMTK-INIZCTEOSA-N 420.487 2.413 0 40 HEAB CN(C)[C@@H](CN1C(O)=c2ccccc2=N[C@@]12C(=O)Nc1ccccc12)c1ccccc1 230078751 QHZKNAZWHFFRKC-WIOPSUGQSA-N 412.493 2.354 0 40 HEAB CC(=O)N[C@@H]1[C@H](Oc2ccc(Cl)cc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O 250752415 DMHKPRRULSREKX-ZWJPJJENSA-N 419.861 2.424 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)[C@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2N3)C1 253371941 CWFPNJBMHWDVCI-OIMWQHCXSA-N 412.534 2.444 0 40 HEAB CC(C)N1CCC(C(=O)NCC[C@@]23CCCC[C@@H]2c2c(O)nc(O)nc2O3)CC1 257319581 VTCWFABXOXCLKV-VFNWGFHPSA-N 404.511 2.303 0 40 HEAB Cc1ccc(C(=O)N2CCC3(CC2)CN(C)C[C@@H](C(=O)NCc2ccco2)O3)s1 306123058 ADPBEXONMMKHNL-KRWDZBQOSA-N 417.531 2.271 0 40 HEAB CCC(=O)N1C[C@H](c2cccnc2)[C@]2(C1)OCCN(Cc1ccc(OC)cc1)C2=O 306133125 MCTADLRLRZOQEK-OFNKIYASSA-N 409.486 2.224 0 40 HEAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)CCC4=O)c3)CC2=O)c1 408637921 AVLNSAWQSJFFHG-CQSZACIVSA-N 408.410 2.307 0 40 HEAB O=C(CCCn1cnnn1)Nc1nc(-c2cc3c(cc2Cl)NC(=O)C3)cs1 524732550 AULILKXKHHPVDB-UHFFFAOYSA-N 403.855 2.364 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H]3CCS(=O)(=O)C3)c2)cc1C 575421465 JJLUOXUAOIOMSS-KRWDZBQOSA-N 422.528 2.021 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)NC[C@](O)(c2ccccc2)C2CCOCC2)cc1 575610818 BRKNHMBLNORDBN-NRFANRHFSA-N 419.499 2.066 0 40 HEAB Cc1ccccc1CCNC[C@@]1(O)CN(C(=O)Cc2ccc(Cl)cc2)CC[C@@H]1O 585284430 KXZVTPUXVHCKDO-JTHBVZDNSA-N 416.949 2.348 0 40 HEAB O=C(/C=C/CN1CCOCC1)N1CC[C@@]2(CCCO2)[C@H](OCc2ccccc2)C1 585290367 BYOJRKNKVJOHSG-KWRCWDDMSA-N 400.519 2.242 0 40 HEAB Cc1nnc(N2CCN(C(=O)[C@H](NC(=O)CC(C)C)c3ccccc3)CC2)s1 1596815890 PNGPRCGKNQFCAS-GOSISDBHSA-N 401.536 2.399 0 40 HEAB COc1cc(N(C2CC2)C2CCN(S(=O)(=O)c3cccc(F)c3)CC2)ncn1 1775975808 OLHZXBRFNXSOGX-UHFFFAOYSA-N 406.483 2.446 0 40 HEAB O=C(Nc1ccc(N2CCN(c3ncc(Br)cn3)CC2)cn1)C1CC1 2298048969 XGINFVKMPYLJMB-UHFFFAOYSA-N 403.284 2.309 0 40 HEAB O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NCC(=O)Nc1ccc(F)cc1 2924710 NMCNFXNECPZPHZ-UHFFFAOYSA-N 414.462 2.231 0 40 HEAB C[C@H]1CN(C(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)C[C@H](C)O1 3357540 CVNFNQKABDCFHW-GJZGRUSLSA-N 422.437 2.280 0 40 HEAB CCc1ccc(N(CC(=O)NC(C)(C)CC)C(=O)c2snc(C(N)=O)c2N)cc1 4213688 BNPNQILTEHIRDN-UHFFFAOYSA-N 417.535 2.338 0 40 HEAB CC(=O)N1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(N)=O)C1 4275152 VBXJDKBLGGWUFZ-UHFFFAOYSA-N 407.879 2.423 0 40 HEAB COC(=O)NCCc1cc(OC)c(OC)cc1S(=O)(=O)N1CCc2ccccc21 4727402 VXKONHOJTUVFPK-UHFFFAOYSA-N 420.487 2.354 0 40 HEAB CCOC(=O)N1CCN2c3cc(Cl)ccc3CC3(C(=O)OC(C)(C)OC3=O)[C@H]2C1 4915590 ZWDBCYLMIYPISW-OAHLLOKOSA-N 422.865 2.366 0 40 HEAB CCOC(=O)C1=C(CSc2nnc(N)s2)NC(=O)N[C@@H]1c1ccc(C)cc1 5018323 VZCHFYZJXIINQT-CYBMUJFWSA-N 405.505 2.392 0 40 HEAB CS(=O)(=O)N1CCCc2ccc(NC(=O)C(=O)NCCC3=CCCCC3)cc21 5442235 RBGPNTOQHLZHLW-UHFFFAOYSA-N 405.520 2.344 0 40 HEAB COc1ccc(CN(C(=O)[C@H]2COc3ccccc3O2)[C@@H]2CCS(=O)(=O)C2)cc1 6490642 FKIWIWNLJHJZCX-OXQOHEQNSA-N 417.483 2.051 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CCNC(=O)c2ccco2)ccc1C 6542230 ZRWBKZCCJZPRBQ-UHFFFAOYSA-N 407.492 2.377 0 40 HEAB COC(=O)c1c(NC(=O)C(=O)NCc2ccccn2)sc2c1CC(C)(C)OC2 6669508 ZEYPCFOBLUYDHC-UHFFFAOYSA-N 403.460 2.036 0 40 HEAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSCCO 7199374 CCGAOIBYPNMSIQ-UHFFFAOYSA-N 416.565 2.312 0 40 HEAB Cc1ccc(C(=O)NCC(=O)OCc2nc3ccc(Cl)cc3n2CCO)cc1 8338161 LZXAUZWIYIYLJX-UHFFFAOYSA-N 401.850 2.464 0 40 HEAB CNC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1 8392978 NUPCYSUQAQJQFX-UHFFFAOYSA-N 407.517 2.147 0 40 HEAB COc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2cccnc21 9830910 NQJOQGLVLMXQIT-UHFFFAOYSA-N 416.437 2.254 0 40 HEAB N[C@@H](C(=O)NC1CCN(C(=O)CCn2ccc3ccncc32)CC1)c1ccccc1 12144268 MIJYZUMPAUFKKL-JOCHJYFZSA-N 405.502 2.234 0 40 HEAB O=C(O)CNC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 12324117 MTDAWLJMLQSZBT-UHFFFAOYSA-N 409.420 2.051 0 40 HEAB NC(=O)c1cc(NC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)ccc1Cl 12553658 PPONAKAEDKBBPU-UHFFFAOYSA-N 412.833 2.327 0 40 HEAB O=C(c1cccc(S(=O)(=O)NC2CC2)c1)N1CCN(c2ccc(F)cc2)CC1 12563826 NJYQWDFGDHVGNT-UHFFFAOYSA-N 403.479 2.229 0 40 HEAB CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC5(CC4)OCCO5)[C@H]3C[C@]21O 12661503 NWQKPLHTFSPSHT-XSMYHSDESA-N 423.550 2.103 0 40 HEAB biogenic COc1ccc(N(C)S(C)(=O)=O)cc1C(=O)N1CCN(c2ccccc2)CC1 13582945 XVSFPLVKNJYLEL-UHFFFAOYSA-N 403.504 2.053 0 40 HEAB CN(C)S(=O)(=O)c1cccc(NC(=O)C[C@@](O)(c2ccco2)C(F)(F)F)c1 14113805 LDIIDVLATNXHTB-OAHLLOKOSA-N 406.382 2.309 0 40 HEAB COc1cc(C(=O)Nc2ccc3c(c2)CCN3C(C)=O)cc(Cl)c1OCC(N)=O 14522081 BRMVNWFIGDLCPQ-UHFFFAOYSA-N 417.849 2.374 0 40 HEAB O=C(CCNC(=O)c1ccco1)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 15432539 ONZFYYAKADILOA-UHFFFAOYSA-N 417.443 2.110 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)[C@H]1[C@H]2C=C[C@]3(CN(CCc4ccccc4)C(=O)[C@H]13)O2 15905434 IVKMPXCBBGKRGU-KDNSLJGTSA-N 418.449 2.379 0 40 HEAB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)NCc2ccccc2F)cc1 19357353 VXJVUOCPNKFIRZ-RZXPCSSPSA-N 414.433 2.212 0 40 HEAB Cc1cc(C(=O)Nc2cccc(NC(=O)CN3CCOCC3)c2)c2c(C)noc2n1 19662706 IQOKACTXHBOGLP-UHFFFAOYSA-N 409.446 2.363 0 40 HEAB CCN1CCC2(CC1)NC(=O)N(C1CCN(C(=O)CCc3ccccc3)CC1)C2=O 19699547 UOCUNYOWJOFUPX-UHFFFAOYSA-N 412.534 2.017 0 40 HEAB CCC(=O)N1CCC[C@@H](N2C(=O)NC3(CCN(CCc4ccccc4)CC3)C2=O)C1 19699970 NIOVOFCIRNWEFQ-LJQANCHMSA-N 412.534 2.017 0 40 HEAB COCCCn1c(=O)[nH]c(=O)c2c3c(cnc21)C(=O)C[C@H](c1ccc(OC)cc1)C3 19821201 JHKAPBFSVHNXPM-CQSZACIVSA-N 409.442 2.043 0 40 HEAB CC(=O)c1cccc(NC(=O)C(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c1 20735456 NMOFSMKROGCXIX-UHFFFAOYSA-N 418.453 2.294 0 40 HEAB O=C(NCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(F)cc1 22226138 ICDUZAXGSWCMGN-UHFFFAOYSA-N 410.371 2.318 0 40 HEAB COc1cc(C(=O)Nc2ccc3c(c2)OCCO3)c(N(C)S(C)(=O)=O)cc1OC 22251330 FUGQEYCYSYLLIM-UHFFFAOYSA-N 422.459 2.123 0 40 HEAB Cc1cc(NC(=O)CN2CCN(C[C@@H](O)COc3ccc4ccccc4c3)CC2)no1 22843033 LTWZRBGKBHGOIS-HXUWFJFHSA-N 424.501 2.132 0 40 HEAB CCOc1cc2c(cc1NC(=O)CCn1c(=O)[nH]c(=O)c3ccccc31)O[C@@H](C)C2 27165856 ICZBUPPXHNAHDK-ZDUSSCGKSA-N 409.442 2.441 0 40 HEAB CN(CCOc1ccccc1)C(=O)c1cc(S(N)(=O)=O)ccc1Br 27491368 MKNDXIOGTGNHPQ-UHFFFAOYSA-N 413.293 2.248 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccc[nH]1 34878969 JOHZVMHBWGASPJ-UHFFFAOYSA-N 401.410 2.223 0 40 HEAB CCCCn1c(SCC(=O)Nc2ccccc2C)nc2c1c(=O)n(C)c(=O)n2C 35312955 PVEYLSIIJLKHRK-UHFFFAOYSA-N 415.519 2.273 0 40 HEAB CC1CCC(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 36093673 OXBWGJKPJMTDRZ-VMBOVVBDSA-N 408.520 2.306 0 40 HEAB CC(C)CN(C(=O)CN[C@H](C)c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 39726269 OSOFZWWYBNQPNO-MRXNPFEDSA-N 415.538 2.115 0 40 HEAB CCN(CC)CCN(CC(C)C)C(=O)c1ccc(S(=O)(=O)NCCOC)cc1 40152013 BBJKDVBLBHWNHS-UHFFFAOYSA-N 413.584 2.051 0 40 HEAB COc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCCC3)[nH]c(=O)c21 40390726 VNONDILUNSRVQB-NSHDSACASA-N 417.853 2.097 0 40 HEAB COC(=O)c1cc(NC(=O)NCc2ccnc(N3CCOCC3)c2)c(F)cc1F 48342696 NFHUXFXEUHTVKY-UHFFFAOYSA-N 406.389 2.305 0 40 HEAB CS(=O)(=O)N1CCC[C@@H](NC(=O)CSCc2cc(-c3cccs3)on2)C1 58245393 YUHSHMBTBYBFPY-GFCCVEGCSA-N 415.562 2.177 0 40 HEAB CSc1nnc(CN2C(=O)NC3(CCN(C(=O)OC(C)(C)C)CC3)C2=O)s1 72296226 UVGCBGCJQJJTLO-UHFFFAOYSA-N 413.525 2.082 0 40 HEAB Cc1cccnc1NC(=O)CNC(=O)N1CCN(c2nsc3ccccc23)CC1 72401905 ITJKGDDUQJGOCP-UHFFFAOYSA-N 410.503 2.470 0 40 HEAB COCCn1nc([C@@H]2CCCN(C(=O)Nc3ccccc3OC)C2)n(C2CC2)c1=O 77151154 BQZPVSSFGOIDRK-OAHLLOKOSA-N 415.494 2.446 0 40 HEAB CS(=O)(=O)c1cccc(F)c1NC(=O)COc1ccc(N2CCCC2=O)cc1 89490221 KNLDCYVALVRBEO-UHFFFAOYSA-N 406.435 2.374 0 40 HEAB O=C(COc1ccc(I)cc1)N[C@@H]1CCC2(C1)OCCO2 95991383 XLARTRCEAXDEKZ-GFCCVEGCSA-N 403.216 2.082 0 40 HEAB O=C(Nc1cccnc1)[C@@H]1CCS(=O)(=O)[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]21 96251058 MMZFPGQGCWIRCR-GUDVDZBRSA-N 403.479 2.095 0 40 HEAB Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)C4(N)CCCCC4)CC3)cccc2c1 96999965 TXJKHXFALZUKNU-UHFFFAOYSA-N 416.547 2.038 0 40 HEAB CCC(=O)Nc1ccc(S(=O)(=O)NC[C@@H](O)c2ccc(OC)c(OC)c2)c(C)c1 211088839 AZHLSYZTCITUQP-MRXNPFEDSA-N 422.503 2.373 0 40 HEAB COc1ccc(OC[C@@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1 219010504 BXHMXBTWKMQPST-MRXNPFEDSA-N 406.504 2.208 0 40 HEAB COc1ccccc1CCCNC(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 219441732 YCPWLPBFFKOEEY-UHFFFAOYSA-N 416.499 2.369 0 40 HEAB Cc1nccn1-c1ccccc1CNS(=O)(=O)c1nnc(NC(=O)C(C)C)s1 223125891 LBRSRJDIBONPSN-UHFFFAOYSA-N 420.520 2.105 0 40 HEAB CCOC(=O)Cc1ccc(NC(=O)Cc2ccc(N(C)S(C)(=O)=O)cc2)cc1 225975435 KTJOSGZUBFXUAG-UHFFFAOYSA-N 404.488 2.369 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)NCc1nnc2ccc(-c3ccsc3)nn12 253473211 SPZXTTXSMGHGIN-UHFFFAOYSA-N 406.427 2.077 0 40 HEAB CC(C)N1CCC(C(=O)N2CCC3(CC2)C[C@@H](O)[C@H](c2ccccc2)NC3=O)CC1 257314431 UWXWUJMHMWFKHG-RTWAWAEBSA-N 413.562 2.338 0 40 HEAB CN(C(=O)CCCc1nc2cc(Cl)ccc2[nH]1)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O 257319556 VTABSIPGMCMNQM-DBXWQHBBSA-N 420.941 2.222 0 40 HEAB CC1(C)[C@H]2CC[C@]1(C)C(=O)N(CCCCN1CCN(c3cc[n+]([O-])cc3)CC1)C2=O 2554328 NGGHDEXGMMOXQL-WMZHIEFXSA-N 414.550 2.034 0 40 HEAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)NC1CC1 3247841 IDODKNKYZYTTGF-UHFFFAOYSA-N 414.911 2.340 0 40 HEAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)OCC(=O)c1ccc(Cl)s1 3450917 WZJKVNMSAZXWEP-UHFFFAOYSA-N 412.876 2.256 0 40 HEAB COc1cc(SC)ccc1C(=O)N[C@H]1CCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2C1 3841189 OKYQOENYDSRLNT-XKQJLSEDSA-N 419.547 2.051 0 40 HEAB biogenic,in-vitro CCOC(=O)C1=NN(c2ccc(C)cc2)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 4281894 KVTHYQGSNCKZAW-HKUYNNGSSA-N 407.426 2.301 0 40 HEAB COc1ccc(Cc2nn3c(=O)/c(=C/c4ccccc4Cl)sc3nc2=O)cc1 5091066 GITFPFBDZLTNKF-BOPFTXTBSA-N 411.870 2.312 0 40 HEAB O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)N1CCCc2ccccc21 7045469 JLTIYYASPODZKY-ZDUSSCGKSA-N 407.517 2.118 0 40 HEAB CN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(=O)N2CCCC2=O)nc1 7225087 YKEFZKRWBWEENF-UHFFFAOYSA-N 411.549 2.276 0 40 HEAB COC(=O)c1cccc(NC(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)c1C 8330523 YPWHDJAMXDNUQU-UHFFFAOYSA-N 406.460 2.195 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NCCc2ccc(Cl)cc2)cc1 9956026 GJAIGCYAKONFGS-UHFFFAOYSA-N 423.922 2.326 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl 12006009 HKWVJRXVYGNULH-UHFFFAOYSA-N 422.846 2.065 0 40 HEAB CCCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cccc(S(C)(=O)=O)c1 12730410 QOQWOBBKBQZALC-UHFFFAOYSA-N 405.501 2.441 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1 12749386 YWKOMTGDNUAHIX-IXDOHACOSA-N 411.543 2.025 0 40 HEAB CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccccc1F 12950842 RVHOIHCJZLYLLO-SFHVURJKSA-N 403.479 2.248 0 40 HEAB C[C@H](OC(=O)c1ccccc1CN1C(=O)CNC1=O)C(=O)NC1CCCCCC1 12992021 KJRWGVYVCLXHAW-AWEZNQCLSA-N 401.463 2.123 0 40 HEAB CC(=O)N1c2ccc(S(=O)(=O)N3CCc4cc(C(=O)O)ccc43)cc2C[C@@H]1C 13460282 MIZSRTUBRHRSRQ-LBPRGKRZSA-N 400.456 2.434 0 40 HEAB CN(C)c1ccc(C(=S)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1 13733253 OFPRWEPHJFKYFQ-HXUWFJFHSA-N 411.527 2.412 0 40 HEAB C[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)n1nnc(-c2ccccc2Br)n1 14124092 ZEJMEJKTWUBVSV-JTQLQIEISA-N 415.251 2.401 0 40 HEAB COc1ccccc1N1C[C@@H](c2cc(=O)[nH]c(N(C)CCc3ccccn3)n2)CC1=O 19586267 COWNMECCKKHGBE-INIZCTEOSA-N 419.485 2.373 0 40 HEAB COCCn1nnnc1[C@@H](c1ccc(OC)cc1)N1CCN(Cc2ccccc2)CC1 19593977 KGIBUHUCKAWCGP-JOCHJYFZSA-N 422.533 2.235 0 40 HEAB Cc1nc([C@@H]2CCCCN2C(=O)CN2CCCCCC2=O)nc2c1CCC(=O)N2C 19741177 VKFPPFMXTCVHHS-KRWDZBQOSA-N 413.522 2.150 0 40 HEAB CN(C)C(=O)CN1CCCC[C@@H]1C1CCN(C(=O)c2ccc3nsnc3c2)CC1 19746317 MIPOHJUQZNPDQC-LJQANCHMSA-N 415.563 2.486 0 40 HEAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@H]3c1cccnc1 20308413 XQZXWYHXKJTGSW-FQEVSTJZSA-N 421.453 2.074 0 40 HEAB Nc1nc(N2CCOCC2)nc2c1[C@@H](C(=O)Nc1cccc3ccccc13)CC(=O)N2 20635725 BPOBMLNDQDRYJV-HNNXBMFYSA-N 418.457 2.113 0 40 HEAB COc1ccc(Cl)cc1NCC(=O)NCc1ccccc1S(=O)(=O)N(C)C 21351591 DPFNIGGVBHYSOK-UHFFFAOYSA-N 411.911 2.327 0 40 HEAB CC(=O)Nc1ccc(C)c(S(=O)(=O)NC2CCN(C(=O)c3ccoc3)CC2)c1 24440299 BDCLTVDOEHZXLX-UHFFFAOYSA-N 405.476 2.130 0 40 HEAB Cc1cccc(OCCC(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)c1C 24861758 YKWVIIXRLWXEMC-UHFFFAOYSA-N 423.579 2.337 0 40 HEAB CN1N=C(C(=O)N(Cc2ccc(C(=O)NCC(F)(F)F)cc2)C2CC2)CCC1=O 31247537 BOYVOLNHBKSBHD-UHFFFAOYSA-N 410.396 2.078 0 40 HEAB COc1ccc(OCCN(C)C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 32862998 KPBVACKZYXMQJQ-AWEZNQCLSA-N 407.492 2.124 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)N[C@@H]3CCCC[C@H]3C)CC2)c1 37474927 BTAUMWOQJUVZGP-IEBWSBKVSA-N 407.580 2.305 0 40 HEAB CN(C)S(=O)(=O)N1CCN(Cc2c(-c3cccs3)[nH]c3ncccc23)CC1 72397009 CXSLZTLZRNPREK-UHFFFAOYSA-N 405.549 2.215 0 40 HEAB O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC(N[C@@H]2CCS(=O)(=O)C2)CC1 95971976 XFBPMFNMJDXQEM-CQSZACIVSA-N 421.441 2.358 0 40 HEAB O=C(Nc1cccc2cccnc12)C1CCN(c2ccc(-n3cncn3)nn2)CC1 96124175 QAEZDUCFYOHSQT-UHFFFAOYSA-N 400.446 2.461 0 40 HEAB COc1cccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c1 96286302 DWUSSCJDRQGPEF-SJORKVTESA-N 413.821 2.281 0 40 HEAB COc1cccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2S(C)(=O)=O)c1 97165237 DOUHWSNNRPMZEG-GOSISDBHSA-N 423.516 2.177 0 40 HEAB COc1cc(OC)cc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2C)c1 100859724 FOTVGKHAIBBOFS-HNENSFHCSA-N 406.485 2.402 0 40 HEAB COc1ccc(-c2noc(CNC(=O)CCCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)n2)cc1 102785310 YQDZWTSYVARKAZ-IAGOWNOFSA-N 424.457 2.093 0 40 HEAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)NC2CC2)cc1C 223057420 GPRIIGFQZWEBRT-UHFFFAOYSA-N 404.488 2.140 0 40 HEAB CCOC(=O)[C@H]1CCCN([C@H]2CC(=O)N(c3cccc(OC(F)(F)F)c3)C2=O)C1 250656534 BTJWVOLOSWVMEX-WFASDCNBSA-N 414.380 2.492 0 40 HEAB CC(=O)NC1CCN(C[C@]2(O)CCCN(C(=O)c3ccc(Cl)cc3)CC2)CC1 257213390 CHJIILGXGWMDOB-NRFANRHFSA-N 407.942 2.298 0 40 HEAB CCN(CC)C(=O)c1c[nH]nc1[C@@H]1CCCN(S(=O)(=O)CCc2ccncc2)C1 257227591 FQAHMYQHOALCSP-QGZVFWFLSA-N 419.551 2.039 0 40 HEAB CC(=O)N[C@H]1CC[C@](CNC(=O)c2n[nH]c3c2CCCC3)(c2ccccc2)CC[C@@H]1O 257288223 PTJZJZHBPMVWJV-HFMPRLQTSA-N 424.545 2.396 0 40 HEAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408657961 KHHHIOZVEALRMV-WIOUJZMWSA-N 416.449 2.363 0 40 HEAB CSCC[C@@H](C(=O)NCCc1ccc(O)cc1)n1c(O)nc2ccccc2c1=O 524734029 PAPORGIQXAYDRN-SFHVURJKSA-N 413.499 2.461 0 40 HEAB Cc1cc(O)nc2cc(C(=O)NCc3ccc([C@]4(C)NC(=O)NC4=O)cc3)ccc12 554862297 FIDKDVBENZULEL-QFIPXVFZSA-N 404.426 2.233 0 40 HEAB COCCn1cnc2c(N3C[C@H]4CN(Cc5sc(C)nc5C)C[C@@H]4C3)ncnc21 1888909667 AYWICOVBNGGMSI-HZPDHXFCSA-N 413.551 2.114 0 40 HEAB COC(=O)CC[C@H](NC(=O)c1cc(-c2ccc3c(c2)OCCO3)oc1C)C(=O)OC 4388501 XSKYFPLGUZZMGD-HNNXBMFYSA-N 417.414 2.251 0 40 HEAB CCCCn1c(SCC(=O)Nc2ccccc2F)nc2c1c(=O)n(C)c(=O)n2C 4537643 DORCYNLRPXBUKY-UHFFFAOYSA-N 419.482 2.104 0 40 HEAB CC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)NC1CCN(C(=O)c2ccccc2)CC1 4897661 HQGHSQOMGZGEAD-QFIPXVFZSA-N 407.514 2.463 0 40 HEAB C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC1CCCCCC1 5203995 ILHHCCZVGWUGAA-GJZGRUSLSA-N 415.490 2.112 0 40 HEAB COC(=O)c1ccc(Cl)c(-n2c(C)cc(C=C3C(=O)NC(=O)NC3=O)c2C)c1 6545732 USJGMZUCTVOWPW-UHFFFAOYSA-N 401.806 2.284 0 40 HEAB COc1cc2nc(CSc3nc4ccccc4c(=O)n3C)[nH]c(=O)c2cc1OC 6909055 DVNMSSSVJUKNQJ-UHFFFAOYSA-N 410.455 2.480 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)OCC(=O)Nc2ccc(C)c(F)c2)cc1 7779196 DNYJQAODQVSNOB-CQSZACIVSA-N 408.451 2.291 0 40 HEAB Cc1cc(S(N)(=O)=O)cc(NC(=O)C[C@H]2Sc3ccccc3NC2=O)c1C 8010631 FHQLEZDJWVKVMN-MRXNPFEDSA-N 405.501 2.392 0 40 HEAB COC(=O)[C@@H](CC(C)C)NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1 8277146 QCQHAXNSKYJLGV-GOSISDBHSA-N 410.536 2.108 0 40 HEAB COc1cccc(-c2nn(CC(=O)NC[C@@H]3CCCO3)c(=O)c3nc(C)sc23)c1 8955910 KHCLSBZHFNODCL-HNNXBMFYSA-N 414.487 2.132 0 40 HEAB COc1ccc(S(=O)(=O)CCCC(=O)Nc2nnc(-c3ccncc3)o2)cc1 9317659 KVLZKKLHGKMSCL-UHFFFAOYSA-N 402.432 2.333 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc2c(s1)CCC2 9460435 YSSRZZDKWIYWJX-UHFFFAOYSA-N 407.517 2.213 0 40 HEAB CSc1ccccc1NC(=O)CSc1nnc(-c2nonc2NC(C)=O)n1C 9878270 FPQGOCCEWFFQHJ-UHFFFAOYSA-N 419.492 2.276 0 40 HEAB COc1ccc(CC(=O)Nc2ccc(SCC(=O)N3CCCC3)nn2)cc1OC 11792409 MNQYPXVLSFELMP-UHFFFAOYSA-N 416.503 2.390 0 40 HEAB CCc1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)cc1 11858207 IIYOSQQICZBHLI-ZDUSSCGKSA-N 408.501 2.362 0 40 HEAB Cc1ccc(-n2ncc3c(C(C)C)nn(CC(=O)N4CCOCC4)c(=O)c32)cc1C 12229127 MKECIHZBXCGBKX-UHFFFAOYSA-N 409.490 2.181 0 40 HEAB CCCN1C(=O)[C@](NC(=O)c2ccccc2OC)(C(F)(F)F)C(C(=O)OC)=C1C 12411071 HIRLCKHCBTVXNQ-SFHVURJKSA-N 414.380 2.425 0 40 HEAB COc1ccc(-n2nnnc2SCC(=O)Nc2nc(C)c(C)s2)c(OC)c1 12468285 ZUTHOAPNFGFOKB-UHFFFAOYSA-N 406.493 2.484 0 40 HEAB CCC[C@H](C)NC(=O)c1cc(S(=O)(=O)NCCOC)ccc1Br 12728446 MAVCSEWENKKILE-NSHDSACASA-N 407.330 2.292 0 40 HEAB Cc1cccc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c1 12787964 GSYQFWNXNJLLBL-GJZGRUSLSA-N 412.442 2.455 0 40 HEAB CCN(C(=O)[C@H](C)OC(=O)c1ccc2[nH]c(C)c(C)c2c1)[C@@H]1CCS(=O)(=O)C1 12850093 PTLNWAIUTYWHQM-GOEBONIOSA-N 406.504 2.366 0 40 HEAB Cc1cc(C)c(S(=O)(=O)N2CCN(Cn3c(=O)oc4ccccc43)CC2)c(C)c1 13062789 ONQUQWKUTXQUME-UHFFFAOYSA-N 415.515 2.484 0 40 HEAB CCN(c1ccc(OCC(=O)NCCOC)cc1)S(=O)(=O)c1ccc(C)cc1 13585254 FZQHSLRPVZPQTC-UHFFFAOYSA-N 406.504 2.352 0 40 HEAB CCCCN(C(=O)c1ccc2c(c1)OCO2)c1c(N)n(CCCC)c(=O)[nH]c1=O 14624085 FJSHYLVEDMBVNY-UHFFFAOYSA-N 402.451 2.095 0 40 HEAB COc1ccc(-n2c(COc3ccc4c(c3)OCO4)nnc2SCC(N)=O)cc1 16754163 BKOWQGNOKYQJJH-UHFFFAOYSA-N 414.443 2.161 0 40 HEAB NC(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCCN(C(=O)c2cnccn2)C1 19331438 TUKFVPZJWVIPPT-QHCPKHFHSA-N 401.470 2.489 0 40 HEAB CNc1nc([C@@H]2CCCN(C)C2)nc2c1CN(S(=O)(=O)c1ccccc1)CC2 19710299 YLFNODMAJUUHKF-OAHLLOKOSA-N 401.536 2.075 0 40 HEAB Cc1nn(C)cc1C(=O)N1CCC[C@H](N(C)S(=O)(=O)c2cccc(F)c2)CC1 19749651 VWXOEAFWSCYPIY-INIZCTEOSA-N 408.499 2.183 0 40 HEAB CCN(CC(=O)NCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1 20014051 MRPVNYAAEOJDOE-UHFFFAOYSA-N 406.504 2.339 0 40 HEAB CN(C)C(=O)[C@@H]1CN(C(=O)[C@@H]2CCCN2C(=O)c2cccs2)c2ccccc2O1 21676646 GXUCMIXGHXICDZ-RDJZCZTQSA-N 413.499 2.235 0 40 HEAB COc1ccc(N(C)S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1 22251608 HPDHAPFBKOSMAO-UHFFFAOYSA-N 421.494 2.193 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCCc1ccc(F)cc1)c1ccc2c(c1)OCCO2 22372478 IXMVRSSFIYWEGQ-UHFFFAOYSA-N 422.478 2.112 0 40 HEAB O=S(=O)(c1ccc2c(c1)CCC2)N1CCN(Cc2nnc(-c3ccco3)o2)CC1 23882033 VCIBBNGYPJBYLA-UHFFFAOYSA-N 414.487 2.325 0 40 HEAB COc1cc(C(=O)NCCNC(=O)c2cn(C)c3ccccc23)cc(OC)c1OC 32072614 GDBWRRNCXBATIZ-UHFFFAOYSA-N 411.458 2.364 0 40 HEAB CC[C@H](c1nnc(Sc2cc(C)nc(C)n2)n1CCN1CCOCC1)N(C)C 32769900 NBJPKPPCBYACMT-MRXNPFEDSA-N 405.572 2.181 0 40 HEAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@@H]1CCCN(C(=O)N2CCCC2)C1 32916143 SPQPMBRYOLHADI-MRXNPFEDSA-N 411.506 2.199 0 40 HEAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(O[C@H](C)C(=O)O)c3)C2=O)o1 35080142 BKAMRSGTCNSRJP-PDICVPPASA-N 414.370 2.011 0 40 HEAB CC(C)(C)OC(=O)N[C@H](CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)O 38528846 IFBKMIZPKGMIEK-GHMZBOCLSA-N 422.500 2.066 0 40 HEAB COc1ccc(OC)c([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)c1 40266701 FITWUFWACZRWJC-CQSZACIVSA-N 405.418 2.110 0 40 HEAB COC(=O)c1cn(Cc2ccc(Cl)cc2)nc1S(=O)(=O)N1CCSCC1 49402233 YZZPTCBMRYWYCB-UHFFFAOYSA-N 415.924 2.109 0 40 HEAB CC(=O)Nc1ccc(NC(=O)NC[C@@H]([C@@H]2CCOC2)N2CCOCC2)cc1Cl 58086308 FBORWMYKXPSJEE-KDOFPFPSSA-N 410.902 2.157 0 40 HEAB Cn1nc(C(=O)N2CCC[C@H](c3nc(N)ncc3-c3ccc(Cl)cc3)C2)ccc1=O 72346172 MGWNYWWFMBEHAB-AWEZNQCLSA-N 424.892 2.493 0 40 HEAB O=C(c1cc(-c2cccs2)n[nH]1)N1CCN(C(=O)c2cnn3ccccc23)CC1 77101248 UDPZPKGLDRIHGN-UHFFFAOYSA-N 406.471 2.384 0 40 HEAB CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc([C@]3(C)NC(=O)NC3=O)c2)cc1 83823730 RUQWESXOCNHXBD-DMZKTXOQSA-N 409.442 2.488 0 40 HEAB COc1ccc([C@@H](NC(=O)C2CCN(c3cncc4nnnn34)CC2)C(C)C)cc1 89801705 OEJDFDQBOIKXKT-FQEVSTJZSA-N 409.494 2.258 0 40 HEAB Cc1ccccc1NC(=O)[C@@H]1[C@@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC(C)(C)C)N(C2CC2)C(=O)[C@H]13 100431413 LZADWEVCNDFKDJ-NRVLJVOLSA-N 423.513 2.161 0 40 HEAB CCOC(=O)N1CCC(NC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1 102396071 KAKPEJOQXWUHDJ-KSZLIROESA-N 419.522 2.089 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)ccc1OC 222810544 ADCBVRXNPIOQSQ-UHFFFAOYSA-N 418.515 2.082 0 40 HEAB COC(=O)c1cc(S(=O)(=O)NCc2ccc(CN3CCCC3=O)cc2)ccc1C 223859250 NSKIEYVSXONJHZ-UHFFFAOYSA-N 416.499 2.383 0 40 HEAB COc1c(O)cccc1[C@H]1CC(c2ccsc2)=NN1C(=O)CN1CCN(C)CC1 226787029 RVMBEKDAVJMWPH-GOSISDBHSA-N 414.531 2.387 0 40 HEAB COc1ccnc2c(NC(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cccc12 245227734 UETAZHOWMUFROH-OMGOSVEPSA-N 403.438 2.235 0 40 HEAB COc1ccc(NC(=O)CN2C[C@@H](O)[C@H](Oc3cccc(C(=O)O)c3)C2)cc1Cl 257200525 ADRNGGADTXCAFN-SJLPKXTDSA-N 420.849 2.109 0 40 HEAB Cc1nc([C@H]2CCN(C(=O)COc3ccccc3)C2)nc(C)c1CC(=O)NC1CC1 257288416 PUBZXJXGMMNINJ-KRWDZBQOSA-N 408.502 2.309 0 40 HEAB Cc1oncc1C(=O)N1CC[C@@]2(COCc3cnc(N4CCC(F)(F)CC4)nc32)C1 306134418 NMSXKKBOIRABIZ-IBGZPJMESA-N 419.432 2.323 0 40 HEAB Cn1cncc1CNc1ncc2c(n1)[C@]1(CCN(Cc3cccc(O)c3)C1)COC2 306136504 PVINOZVNJXGORA-QFIPXVFZSA-N 406.490 2.202 0 40 HEAB COC[C@H](C)NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 408616348 XVTOZVMBRWIOBE-INIZCTEOSA-N 406.504 2.350 0 40 HEAB COc1ccc(OC)c(C(=O)N2CCC[C@]3(CCN3CC(=O)N3CCCC3)C2)c1 585101739 CVNCHIZTGFHBEF-QFIPXVFZSA-N 401.507 2.007 0 40 HEAB CCOC(=O)c1cc2n(n1)C[C@@H](C)N(C(=O)[C@@H]1CCN(c3cc(C)cc(C)c3)C1=O)C2 1155807805 XTOYBFFQNFLOOQ-VQIMIIECSA-N 424.501 2.460 0 40 HEAB C=CC(=O)N1CCC(C(=O)N2CCN(c3nccnc3C)CC2)(c2ccccc2)CC1 1567960565 IQVDRUJRYPXTPO-UHFFFAOYSA-N 419.529 2.180 0 40 HEAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CC[C@H]2CN(c3ccccn3)C[C@@H]21 1889213697 FKTDILJTCAWGQL-RDJZCZTQSA-N 401.488 2.142 0 40 HEAB COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCC(C(N)=O)CC2)cc1 1347526 CIHAAJUJGXRDOC-FQEVSTJZSA-N 406.490 2.017 0 40 HEAB Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2c1nc1n2CCN1Cc1ccco1 3015581 JLZZHPQJGZTRCG-UHFFFAOYSA-N 411.849 2.212 0 40 HEAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OC 3503035 FBSWGWVTLZEMFN-HXUWFJFHSA-N 401.394 2.249 0 40 HEAB CCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 4384610 YKTSGNWNOFGNFU-OAHLLOKOSA-N 401.488 2.285 0 40 HEAB CCN1CCN(C(=O)Nc2ccc(C)c(NC(=O)N3CCN(CC)CC3)c2)CC1 6463068 MZRWASQNKRESGF-UHFFFAOYSA-N 402.543 2.334 0 40 HEAB O=C(Cc1ccc2c(c1)OCCO2)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 6886519 HEYHYYWBCKXTHB-UHFFFAOYSA-N 402.472 2.424 0 40 HEAB O=C1O[C@@H](C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)Cc2ccccc21 7814690 PEZTZLBZUWPXDV-MRXNPFEDSA-N 410.451 2.460 0 40 HEAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)N1CCNC1=O 7833736 HUDXOGTZGBQAHR-DOMZBBRYSA-N 419.482 2.296 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cccc(C)c2)cc1 7940025 IHKNIWJIPRSHOK-UHFFFAOYSA-N 418.471 2.299 0 40 HEAB CSc1ccccc1NC(=O)CN(C)CC(=O)NCC(=O)Nc1ccc(F)cc1 7977528 AILCDKLKQPJMSW-UHFFFAOYSA-N 418.494 2.173 0 40 HEAB O=C(N[C@H]1CCOc2ccccc21)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 9549087 OMLDBAJUVZIJGM-APWZRJJASA-N 416.499 2.398 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1 10112728 ZSHOAOWFKJKUTF-UHFFFAOYSA-N 417.487 2.402 0 40 HEAB CCn1nnc2cc(C(=O)NCc3ccc(CS(=O)(=O)NC(C)C)cc3)ccc21 10639504 JEVRYRKIOWPRLG-UHFFFAOYSA-N 415.519 2.209 0 40 HEAB Cc1nc(N2CCCC2)ncc1C(=O)N1CCC(O)(Cn2ccc3ccncc32)CC1 12222882 IGRWEDABEOKGKX-UHFFFAOYSA-N 420.517 2.402 0 40 HEAB O=C(C[C@H]1N=C(N2CCN(c3ccccc3)CC2)NC1=O)Nc1ccc(Cl)cc1 13690612 MQCGVRJPCHEQMC-GOSISDBHSA-N 411.893 2.345 0 40 HEAB COc1ccccc1N1CCn2c1nc1c2c(=O)n(CCc2ccccc2)c(=O)n1C 13816569 SKILOPYOVPIUGT-UHFFFAOYSA-N 417.469 2.300 0 40 HEAB COc1cc(NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(C(=O)O)cc1OC 15956488 XGJTZPMAFCMZKE-QWHCGFSZSA-N 413.430 2.215 0 40 HEAB COc1ccccc1CNC(=O)CCc1c(C)nn(-c2nc(C)c(C)c(=O)[nH]2)c1C 16981058 JVUMOKSPQOUVQI-UHFFFAOYSA-N 409.490 2.447 0 40 HEAB Cc1csc(NC(=O)CN2CC3(CCN(C)CC3)Oc3ccccc3C2=O)n1 19240261 JFOGLZOAGNAMJL-UHFFFAOYSA-N 400.504 2.389 0 40 HEAB CNc1nc(C2CCN(C(C)=O)CC2)nc2c1CN(C(=O)c1scnc1C)CC2 19711376 RQPOSMOMVZVHCD-UHFFFAOYSA-N 414.535 2.208 0 40 HEAB CCN(CC(=O)NCc1ccccc1OC)S(=O)(=O)c1ccc(OC)c(C)c1 19929865 SXQQWSWVAUWBRE-UHFFFAOYSA-N 406.504 2.339 0 40 HEAB Cc1cccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c1 20408256 CLKIRELHKMHATC-UHFFFAOYSA-N 405.454 2.421 0 40 HEAB O=c1[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(O)c1Cc1ccccc1 20517756 BGEOATHRNMAKGU-UHFFFAOYSA-N 420.469 2.117 0 40 HEAB O=C(NCCNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)c1ccc2[nH]ccc2c1 20735429 UPHZSGJSOJJEOR-IBGZPJMESA-N 404.470 2.063 0 40 HEAB CC(C)(C)NC(=O)CN1CCCN(CC(=O)N2CC=C(c3ccccc3)CC2)CC1 22812092 HPGPSXLKMAGYJK-UHFFFAOYSA-N 412.578 2.225 0 40 HEAB CCn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1c(C)nc2sccn12 23141496 KEYRETAJLPOVRA-GFCCVEGCSA-N 406.537 2.370 0 40 HEAB O=C(CN(Cc1ccccc1)C1CC1)N1CCN(S(=O)(=O)c2cccs2)CC1 25219864 KPPKXXJRGDVZAM-UHFFFAOYSA-N 419.572 2.246 0 40 HEAB O=C(/C=C/c1ccccc1)NCC(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1 32901504 FLIFNSTXNYKMRJ-VAWYXSNFSA-N 420.513 2.035 0 40 HEAB CCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOCC)C1c1cccnc1 35183185 GPFMGKCPMJMCNH-UHFFFAOYSA-N 418.490 2.476 0 40 HEAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(NC(C)=O)c2)cc1 39985451 IIMYNJGPAQPFIY-UHFFFAOYSA-N 405.476 2.351 0 40 HEAB Cc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3ccc(C(=O)OC(C)C)cc3)n2)n1 40286015 BYUMRMXGBZEEAD-UHFFFAOYSA-N 409.446 2.250 0 40 HEAB CCOC(=O)C1=C(CN(C)Cc2ccc(OC(F)F)c(OC)c2)NC(=O)N[C@@H]1C 58169413 AZAHREYQCIHJCR-LLVKDONJSA-N 413.421 2.247 0 40 HEAB CC(C)[C@@H](NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)c1nnc2ccccn12 65562788 CAYZDMAUWVJVHO-GOSISDBHSA-N 413.503 2.179 0 40 HEAB O=C1CNC(=O)N1CCCC(=O)N1CCC[C@@H]1c1ccc(Nc2ccccn2)cn1 72353109 XYENKFKBCGGSOM-QGZVFWFLSA-N 408.462 2.216 0 40 HEAB COc1ccc(NC(=O)CNC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cn1 72401880 FMHSTEMUWZOPOS-UHFFFAOYSA-N 403.870 2.214 0 40 HEAB C[C@@]12CCC(=O)N1[C@H](C(=O)Nc1cc(C(F)(F)F)cc3c1OCC(=O)N3)CS2 79015580 JCBVYEJHBYJZOM-MEDUHNTESA-N 415.393 2.429 0 40 HEAB CC(C)[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1ccc(F)cc1 95482697 ISWVBKWMGRXJAK-QGZVFWFLSA-N 400.458 2.111 0 40 HEAB COc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O 102999843 DGKZWYXIRUIDEG-CHWSQXEVSA-N 408.838 2.006 0 40 HEAB CN(CC(=O)NCC1(c2ccccc2)CCOCC1)S(=O)(=O)c1ccccc1 225201423 CAJOGRWMWNOCBO-UHFFFAOYSA-N 402.516 2.172 0 40 HEAB COc1cccc(-c2cc(C(=O)NCCN3Cc4cc(F)ccc4OCC3=O)[nH]n2)c1 238861163 KRRMECNISYPYGJ-UHFFFAOYSA-N 424.432 2.375 0 40 HEAB COc1ccc(CN2CCO[C@@]3(CC=CCN(C)C3=O)C2)cc1Cn1ccnc1C 257304701 SMTVIEQUDSGVCE-QHCPKHFHSA-N 410.518 2.238 0 40 HEAB O=C(Cn1ccc(O)nc1=O)N1CCCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 257329118 XIOMGEAREXEGSL-QGZVFWFLSA-N 412.421 2.421 0 40 HEAB CCCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccccc2OC)cc1 408556553 JLSBJMVVFJXIKL-UHFFFAOYSA-N 406.504 2.469 0 40 HEAB Cc1cc(C)cc(-n2nc(NC(=O)N3CCC4(CC3)NC(=O)N(C)C4=O)cc2C)c1 537528855 KLGOWGRXZKOJFB-UHFFFAOYSA-N 410.478 2.346 0 40 HEAB Cc1ccc(C(=O)N2CCC3(CCCCOCCNC(=O)[C@H](C)NC3=O)CC2)cc1 643564801 HAPAQXGSQLNWIS-SFHVURJKSA-N 415.534 2.039 0 40 HEAB CC(C)(C)c1ccc(N2C[C@H]3CN(S(=O)(=O)CCC(F)(F)F)C[C@@H]3C2)nn1 1888873031 AZRDHOKFYZAELI-STQMWFEESA-N 406.474 2.424 0 40 HEAB CC(C)CN(C(=O)CN(C)C1CCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 3389021 HTOBNKFGDPSGRM-UHFFFAOYSA-N 407.559 2.028 0 40 HEAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)NCc1ccccc1 3530158 OGCVMBIXHHLHMM-IBGZPJMESA-N 406.438 2.480 0 40 HEAB COc1ccc(OC)c(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c1 3600634 AQDUTKGYPJUADM-JOCHJYFZSA-N 409.442 2.426 0 40 HEAB CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1cc(OC)c(OC)c(OC)c1 4944493 UVJXOPKPPCTWNP-NSHDSACASA-N 405.476 2.392 0 40 HEAB CCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NCCCC 5518175 KWTUVJGUKRYRER-SFHVURJKSA-N 411.568 2.255 0 40 HEAB C[C@H]1CCc2sc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c(C(N)=O)c2C1 5920805 JCFUOPLFFSJDNQ-NSHDSACASA-N 421.544 2.474 0 40 HEAB C[C@@H]1CN(C(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)C[C@@H](C)O1 6586555 HYNKXFHKKNYDPO-RKVPGOIHSA-N 420.556 2.500 0 40 HEAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)COc1ccccc1F 6789965 WJTLQVGWLGTWQB-OAHLLOKOSA-N 409.483 2.036 0 40 HEAB CC1=C2C(=NC(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2ccc3c(c2)OCCO3)N(C)N1 7716595 IZXUYOCVUYFIBU-PMACEKPBSA-N 418.453 2.003 0 40 HEAB C[C@H](NC(=O)Cn1c(=O)c(F)cn([C@H]2CCCO2)c1=O)c1ccc2ccccc2c1 8313682 YOGCXDMIAFOWBE-VBKZILBWSA-N 411.433 2.489 0 40 HEAB COc1ccc(C)cc1N(CC(=O)NCCCN1CCCCCC1)S(C)(=O)=O 10111173 RTHJJZLLDGJZKY-UHFFFAOYSA-N 411.568 2.152 0 40 HEAB CC(=O)c1cccc(NC(=O)CSc2nc(=O)n(CCCO)c3c2CCCC3)c1 10275732 VRJZPQQFVAJNMK-UHFFFAOYSA-N 415.515 2.438 0 40 HEAB CCOc1ccc(CC(=O)NCCS(=O)(=O)N2CCc3ccccc3C2)cc1 10704971 VPRRBSXXHYOMTC-UHFFFAOYSA-N 402.516 2.132 0 40 HEAB Nn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc(Cc2ccccc2)c1=O 11024017 VEZJMGSUVOVISC-UHFFFAOYSA-N 419.869 2.466 0 40 HEAB COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccccc2O)cc1 12427933 OSHRLABFMPXGSU-UHFFFAOYSA-N 417.425 2.057 0 40 HEAB Cc1ccc(NC(=O)CN(C)CC(=O)N2CCN(Cc3ccccc3)CC2)c(F)c1 12855930 VADYYBMUWZBLNG-UHFFFAOYSA-N 412.509 2.349 0 40 HEAB CC[C@H](NC(=O)Cn1nnn(-c2ccccc2)c1=O)c1ccc(Br)cc1 12879838 SUIXLOUQNDJOSD-INIZCTEOSA-N 416.279 2.459 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc(CC(=O)N3CCOCC3)cc2)c(C)c1 13848986 NZVXKUPVMKQYCH-UHFFFAOYSA-N 404.488 2.206 0 40 HEAB O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1nccs1 14077157 PSEKRFKUKPPNEW-UHFFFAOYSA-N 411.505 2.392 0 40 HEAB Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(C(=O)N(C)C)cc3)C(=O)[C@@H]2C)cc1 14163909 PIGMISXPDYIBCD-HNNXBMFYSA-N 408.458 2.493 0 40 HEAB COc1ccc([C@@H](NC(=O)CN2C(=O)COc3ccccc32)c2nccn2C)cc1 16474965 YGOOTRNSTDUEDM-OAQYLSRUSA-N 406.442 2.060 0 40 HEAB CCN(CC)C(=O)[C@@H](C)N1CC[C@@]2(CCC1=O)CNC(=O)c1cc(C)ccc1O2 19526142 OFHWTKYKMIDYJU-ZHRRBRCNSA-N 401.507 2.125 0 40 HEAB Cc1cc(F)ccc1S(=O)(=O)N1CC[C@@H](c2nc(-c3ccncc3)cc(=O)[nH]2)C1 19571499 DDIOEHUXOJKXTF-OAHLLOKOSA-N 414.462 2.458 0 40 HEAB CNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)Cn2cncn2)C1 19591538 BDWGAJPPPRYHOC-HSZRJFAPSA-N 403.486 2.153 0 40 HEAB COc1ccc([C@@H](C)NC(=O)CN(Cc2ccc(F)cc2)S(C)(=O)=O)cc1OC 20015340 VHXDREYLXWSMGP-CQSZACIVSA-N 424.494 2.482 0 40 HEAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)c(F)c2F)cc1 20021165 PJDFAKHAWGFERZ-UHFFFAOYSA-N 418.393 2.046 0 40 HEAB CC(=O)N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNC(=O)C3CC3)C=C2C)CC1 30879901 ZXSSXJWOLXSVJG-ACRUOGEOSA-N 403.567 2.448 0 40 HEAB biogenic,in-vitro CC(=O)Nc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)cc1 32088164 IQNUERZJZIBGNV-GOEBONIOSA-N 408.458 2.141 0 40 HEAB COC(=O)[C@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(OC)cc1 32124231 WLRZVXYQBBVFJD-WMZOPIPTSA-N 418.519 2.370 0 40 HEAB biogenic CCc1ccc(C(=O)N2CCc3ccccc32)cc1S(=O)(=O)N1CCOCC1 32795992 LQUBXWDWZKPDMT-UHFFFAOYSA-N 400.500 2.473 0 40 HEAB C[C@@H](C(=O)N[C@H](C)c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 34859847 UJKQOHXPEBPBLR-SJORKVTESA-N 419.522 2.398 0 40 HEAB CCCCC[C@@H](C)NC(=O)CSc1nnc(CCC(N)=O)n1C[C@@H]1CCCO1 36713350 JXZJHCMTKMTBRV-CABCVRRESA-N 411.572 2.052 0 40 HEAB Cc1nc(NCCNS(=O)(=O)c2ccc3cccc4c3c2CC4)cc(N(C)C)n1 38488304 ROPIGFHOWLQCJF-UHFFFAOYSA-N 411.531 2.493 0 40 HEAB O=C(NCc1ccc(-n2cncn2)nc1)c1cn(-c2ccccc2C(F)(F)F)nn1 40121299 DJZXDSGHAZYFHN-UHFFFAOYSA-N 414.351 2.192 0 40 HEAB CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1cccs1 67287920 HKCJRPFCPMZEOK-DYVFJYSZSA-N 421.519 2.194 0 40 HEAB COc1ccc([C@H](NC(=O)C(=O)N2CCOc3ccccc32)c2nccn2C)cc1 69418694 BCYNLYUYVNDFAS-IBGZPJMESA-N 406.442 2.060 0 40 HEAB Cc1ccc2c(c1)C(=O)C[C@@]1(CCC(=O)N([C@H](C)C(=O)N3CCC(O)CC3)CC1)O2 72328082 IWWHPUDEEASAAR-MWTRTKDXSA-N 414.502 2.083 0 40 HEAB C[C@H](NC(=O)N1CCN(c2cccc(Cl)c2)CC1)C(=O)NCc1cccnc1 72405674 OIHXBHMQAKCPCZ-HNNXBMFYSA-N 401.898 2.272 0 40 HEAB Cc1cccc(C(=O)NC[C@@H](C)OC(=O)C2CCN(C(=O)c3cccc(C)n3)CC2)n1 95451348 GVPYISWAARMIJP-QGZVFWFLSA-N 424.501 2.307 0 40 HEAB CC(C)CN1CC2(CCN(S(=O)(=O)c3ccccc3)CC2)[C@]2(CCN(C)C2=O)C1 96262572 MTEKCZVCOJAQEL-JOCHJYFZSA-N 419.591 2.278 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)CC1 100164589 MZDCJAPBIUAZNA-HDICACEKSA-N 413.474 2.281 0 40 HEAB O=C(COc1ccc(F)cc1)Nc1ccc(OCc2cc(=O)n3nc[nH]c3n2)cc1 102468340 BJEBPSBVTFNUJX-UHFFFAOYSA-N 409.377 2.153 0 40 HEAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)C)c(C)c2)cc1OC 223246514 QYKPWXNJHPFWFZ-UHFFFAOYSA-N 408.476 2.280 0 40 HEAB COc1ccc(S(=O)(=O)NCc2nc(-c3cccc(C)c3)no2)cc1NC(C)=O 223906535 XNULRXXWWMCLOZ-UHFFFAOYSA-N 416.459 2.491 0 40 HEAB O=S(=O)(NC[C@@](O)(c1ccsc1)c1ccco1)c1ccc2c(c1)OCCO2 244975167 IETZMLYJGKDQDX-GOSISDBHSA-N 407.469 2.327 0 40 HEAB Cc1cccnc1Nc1ccc([C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CCO2)nc1 257210049 BSXQHYMTLHCECG-KRWDZBQOSA-N 414.491 2.024 0 40 HEAB CS(=O)(=O)NCC(=O)N1CC[C@@H]2[C@@H](CCCCN2Cc2ccc(Cl)cc2)C1 257304832 SNIWJKNBNCJNAB-FUHWJXTLSA-N 413.971 2.092 0 40 HEAB C[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(Cl)cc1)S(C)(=O)=O 260899419 LBOSTLKJRWHLJC-CJNGLKHVSA-N 424.906 2.451 0 40 HEAB C[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccccc1)S(C)(=O)=O 260953277 ZUQREMVNTOEHRN-CABCVRRESA-N 424.544 2.122 0 40 HEAB CCN(CC)C[C@H]1CC2(CCN(S(=O)(=O)c3ccsc3C(=O)OC)CC2)O1 306143197 XVPSVFYGWBXCNB-CQSZACIVSA-N 416.565 2.189 0 40 HEAB CCOc1ccc(S(=O)(=O)NCc2nnc3n2C[C@@H](C(F)(F)F)CC3)cc1F 390828578 BGOKXRQHFYPNFS-JTQLQIEISA-N 422.404 2.419 0 40 HEAB COC[C@H](C)NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 408615651 BTHMLQLRZUSWMT-INIZCTEOSA-N 406.504 2.350 0 40 HEAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)NCC(C)C)C2=O)cc1 409202573 RQHXHIDXCBCYFU-NVNXTCNLSA-N 406.460 2.047 0 40 HEAB CCCCCCN1CC2(C1)CN(C(=O)c1ccc(OC)cc1)C[C@@H]1COCCN12 604381956 WPNKGZGJXHGHRD-HXUWFJFHSA-N 401.551 2.487 0 40 HEAB biogenic,in-vitro O=C(CCCCCn1cccc1)N1CCCN(S(=O)(=O)N2CCCCC2)CC1 604418750 XMJTXXGUWJEBBC-UHFFFAOYSA-N 410.584 2.314 0 40 HEAB C[C@H](NC(=O)C(F)(F)c1ncccc1Br)C(=O)NCC(F)(F)F 1125331202 XWVIMYTYZVVPEC-LURJTMIESA-N 404.133 2.119 0 40 HEAB C=CC(=O)Nc1ccc(O)c(C(=O)N[C@@H]2COC3(C2)CN(C(=O)OC(C)(C)C)C3)c1 1584254750 JEWYPXQUCROZRO-AWEZNQCLSA-N 417.462 2.025 0 40 HEAB CCOC(=O)[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)[C@@H](O)c1ccc(Cl)cc1 1641013486 KXMJTRUYQKNQSA-KGLIPLIRSA-N 419.787 2.487 0 40 HEAB Cn1c(=O)c2c(nc(NCCc3ccc(F)cc3)n2Cc2ccccc2)n(C)c1=O 1409292 WXSQSJWNSATKFN-UHFFFAOYSA-N 407.449 2.276 0 40 HEAB O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccc(Br)cc1 3434795 UTSHDXTZQNQXJT-UHFFFAOYSA-N 417.215 2.227 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1 3558795 RRKSIZNVDVWGKV-UHFFFAOYSA-N 420.462 2.149 0 40 HEAB COCCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1ccc(OC(C)=O)cc1 3636611 PHBSKTVGFAQRMI-SJKOYZFVSA-N 418.471 2.450 0 40 HEAB Cn1ccc2c1[C@@H](O)CCN(CCCN1CCN(c3ccc(F)cc3)CC1)C2=O 3919820 KBZUFSZQLVRGPR-FQEVSTJZSA-N 400.498 2.256 0 40 HEAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 4297083 TZWMUYDDHVBUDP-HSZRJFAPSA-N 422.485 2.237 0 40 HEAB O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)Nc1ccc2c(c1)OCO2 4354166 ZLWZLLQPIXZDGK-UHFFFAOYSA-N 412.427 2.459 0 40 HEAB CC[C@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1F 4385786 SPSLOBKZEFLWPC-INIZCTEOSA-N 413.497 2.386 0 40 HEAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c(C)c1 4943992 CRDIEWTZGDQBKR-UHFFFAOYSA-N 406.460 2.430 0 40 HEAB CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1OCC 4999136 VXEVICCENCYKTF-UHFFFAOYSA-N 405.476 2.475 0 40 HEAB COc1cc([C@H](NC(N)=O)c2cc3c(cc2OC(C)=O)OCO3)cc(OC)c1OC 5712271 WRPOXLLQGRBSIM-SFHVURJKSA-N 418.402 2.124 0 40 HEAB O=C(Cc1ccccc1)Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1 6817929 ITZNWAPKNIWBMK-UHFFFAOYSA-N 400.485 2.471 0 40 HEAB COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1OC 7057032 HARYQRHXIVPTQN-UHFFFAOYSA-N 414.505 2.063 0 40 HEAB CCOc1ccccc1N(CC(=O)Nc1ccc(C(=O)OC)cc1)S(C)(=O)=O 7066134 ATRCWPQERPMKDV-UHFFFAOYSA-N 406.460 2.277 0 40 HEAB CNC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 7597092 LWHNOJRWPFBZGE-UHFFFAOYSA-N 419.478 2.225 0 40 HEAB O=C(NCc1ccco1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1 8298547 XHKNBZCMRFWXNC-MDYRTPRTSA-N 407.474 2.271 0 40 HEAB biogenic,in-vitro C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9155503 OFCWKJNDHQOKKC-CYBMUJFWSA-N 420.473 2.163 0 40 HEAB O=C(Nc1nc2c(s1)CCC2)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9502373 GMWGMXXBKDQKGJ-UHFFFAOYSA-N 411.480 2.044 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnnn1C[C@H]1CCCO1 9512721 GKUVDWPFVQZJGE-MRXNPFEDSA-N 413.507 2.385 0 40 HEAB COc1ccc([C@]2(C)NC(=O)N(NC(=O)CSc3nc(C)cs3)C2=O)cc1 11578109 GGYONXMETHZMAW-KRWDZBQOSA-N 406.489 2.051 0 40 HEAB COc1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)NC3CCCCC3)CC2=O)c(OC)c1 11833068 KPKUWXPYNMICLD-HUUCEWRRSA-N 418.490 2.437 0 40 HEAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccccc1F 11904779 NCUNLTQBEROBKG-UHFFFAOYSA-N 412.464 2.310 0 40 HEAB CCOc1cc(CN2CCc3c(nc(N4C[C@H](C)O[C@@H](C)C4)[nH]c3=O)C2)ccc1O 12184610 HWZHXFBQSUHBAY-GJZGRUSLSA-N 414.506 2.046 0 40 HEAB Cc1noc(C)c1CCNC(=O)[C@]1(Cc2cc([C@H]3CCOC3)no2)CCCNC1 12366009 VWIRQQFQYMTLCA-KKSFZXQISA-N 402.495 2.055 0 40 HEAB CC(=O)OCCCNC(=O)/C(=C\c1ccc(OC(C)=O)cc1)NC(=O)c1ccccc1 12652851 HAQXHGCJEOGDMA-RCCKNPSSSA-N 424.453 2.452 0 40 HEAB biogenic Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccccc1C 12760434 IWUUJCLKUKKGNC-UHFFFAOYSA-N 404.488 2.342 0 40 HEAB O=C(Nc1cc(Cl)cc(Cl)c1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12775196 FDBMHRPGTGZXET-GFCCVEGCSA-N 404.275 2.097 0 40 HEAB O=C(NCc1ccc(Cn2cncn2)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)CCC3)C1 12948177 RTIXBEOTWMWDSJ-OAQYLSRUSA-N 415.497 2.484 0 40 HEAB NC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1 13945530 VHZRMXIUZKADRZ-MHWRWJLKSA-N 411.439 2.226 0 40 HEAB Cc1cccc(NC(=O)CNC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)c1C 14183906 UQPQSLFLTDNRED-UHFFFAOYSA-N 420.469 2.308 0 40 HEAB Cc1cccc(C)c1NC(=O)CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21 15047761 BCWJPYBVVIXFFJ-FQEVSTJZSA-N 409.486 2.368 0 40 HEAB Cc1cc2nc3c(c(=O)n2o1)CN(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)CC3 15414297 ONFZRNRDLQOBJI-UHFFFAOYSA-N 416.478 2.128 0 40 HEAB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1 15498686 JUUKSEGLIKCPSM-QGZVFWFLSA-N 401.488 2.041 0 40 HEAB O=C1CN(C(=O)COC(=O)COc2ccc(Br)cc2)c2ccccc2N1 16045799 HWYLXGILDRZXGI-UHFFFAOYSA-N 419.231 2.356 0 40 HEAB C[C@H](CCN1CCOCC1)NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CC1)N2 19455694 PFRMPCOSDVLVSZ-IVMMDQJWSA-N 415.460 2.421 0 40 HEAB COc1ccc(NC(=O)c2cnc([C@H]3CCN(C(=O)c4cnccn4)C3)nc2C)cc1 19766075 FCSOGFVUWMFAPF-HNNXBMFYSA-N 418.457 2.466 0 40 HEAB Cc1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)OCO3)N2CCOCC2)cc1 19819874 AZTLOASTNWLLMU-SFHVURJKSA-N 404.488 2.076 0 40 HEAB COC(=O)C1CCN([C@H](c2ccc(OC)cc2)c2sc3ncnn3c2O)CC1 22609417 QZGCAIWQXSPGAV-OAHLLOKOSA-N 402.476 2.479 0 40 HEAB CCOC(=O)N1CCN([C@@H](c2ccc(OC)cc2)c2sc3ncnn3c2O)CC1 22609455 OYOBYNHGVWVCJJ-HNNXBMFYSA-N 417.491 2.369 0 40 HEAB COc1cc(NC(=O)c2cccc(S(C)(=O)=O)c2)c(C(=O)N(C)C)cc1OC 25216077 QPKHCGLQEXNTTE-UHFFFAOYSA-N 406.460 2.061 0 40 HEAB COC(=O)c1ccc(/C=c2/sc3nc(=O)c(Cc4ccccc4)c(C)n3c2=O)cc1 27023032 RBUZCWPQUSGDSI-CPNJWEJPSA-N 418.474 2.350 0 40 HEAB CN1C(=O)/C(=c2\sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)c2ccccc21 27023220 HMDUGKPXCZRBHE-JRXUEOJXSA-N 404.426 2.355 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)Nc3ccnn3C(C)C)n2N)c(OC)c1 32719457 RVNRELRGGWSNPQ-UHFFFAOYSA-N 417.495 2.184 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC[C@H]1CCCN2CCCC[C@H]12 36569396 ZVVINHNERSCXLG-RLLQIKCJSA-N 407.580 2.370 0 40 HEAB biogenic CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC[C@H]1CCCN2CCCC[C@H]12 36569397 ZVVINHNERSCXLG-MISYRCLQSA-N 407.580 2.370 0 40 HEAB O=C(COc1coc(CN2CCN(c3ccc(Cl)cc3)CC2)cc1=O)NC1CC1 40287738 PNDOSVZRXHWPKS-UHFFFAOYSA-N 417.893 2.273 0 40 HEAB O=C1C[C@H](C(=O)Nc2ccccc2C(F)(F)F)c2c(nc(N3CCCC3)[nH]c2=O)N1 40288250 CNAFGPTURBYTAA-JTQLQIEISA-N 421.379 2.453 0 40 HEAB Cc1cc(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)[nH]n1 57426801 BDYCTLMLXCGBBA-UHFFFAOYSA-N 413.434 2.082 0 40 HEAB Cc1ccc2c(c1)N(C(=O)Cn1nc3nc(Nc4ccccc4)ccn3c1=O)CCO2 57507421 BWNSNMVNLGSUTL-UHFFFAOYSA-N 416.441 2.369 0 40 HEAB COC(=O)N1CCC(NC(=O)C(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)CC1 65607869 HNRQOGGTALWVFT-UHFFFAOYSA-N 424.457 2.224 0 40 HEAB CC(=O)N1CCC(N2CCC[C@H](c3nccnc3-c3cccc(C(N)=O)c3)C2)CC1 72359107 LALMBESVQFCOLU-IBGZPJMESA-N 407.518 2.433 0 40 HEAB O=S1(=O)CCC(CN2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)CC1 89793859 BCFNZACSRKARCY-UHFFFAOYSA-N 424.954 2.332 0 40 HEAB CCCC[C@@H](C(=O)N1CCC[C@@H](C(=O)Nc2ccccc2)C1)N1CCCS1(=O)=O 89950163 ITOHLEIFMIEHQI-MJGOQNOKSA-N 421.563 2.458 0 40 HEAB COCCn1ccc2ccc(C(=O)Nc3cc(C)nn3[C@H]3CCS(=O)(=O)C3)cc21 95477724 JTPWXHYEDRCPNA-KRWDZBQOSA-N 416.503 2.405 0 40 HEAB CCOCCCNC(=O)c1ncn2c1CN(CC(C)C)S(=O)(=O)c1ccccc1-2 96147391 UZCBSOOSFRWPGX-UHFFFAOYSA-N 420.535 2.189 0 40 HEAB Cc1ccc([C@@H]2[C@@H](C(=O)NCCCn3cnc4ccccc43)OCC(=O)N2C)cc1 96181439 OZZPFSOFJGYROW-YADHBBJMSA-N 406.486 2.450 0 40 HEAB CN(C)CCCN[C@H](C(=O)O)c1cn(CC(=O)O)c2cc(Br)ccc12 104897292 MIZUSPSNRQZGFA-INIZCTEOSA-N 412.284 2.155 0 40 HEAB CCOCCCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCCOC(C)C 217509541 FWRWMBKSWYSKQV-UHFFFAOYSA-N 402.513 2.317 0 40 HEAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1cc(OC)cc(OC)c1 222859136 YYLCGBHBOFWKBS-HNNXBMFYSA-N 416.474 2.255 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F 223655769 QYVULKVZXYSCSJ-UHFFFAOYSA-N 407.467 2.023 0 40 HEAB CC(C)Sc1nnc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)s1 225092203 KYEDYBWECUIOIU-UHFFFAOYSA-N 412.518 2.493 0 40 HEAB CNc1nc([C@H]2CCN(C(=O)CCc3ccccc3OC)C2)nc2c1CN(C)CC2 257249954 JKJOQEOXJLZYRP-KRWDZBQOSA-N 409.534 2.464 0 40 HEAB CC[C@@H](C)NC(=O)c1nnc2n1CC1(CCN(Cc3nccs3)CC1)COC2 306131665 KLPMWYUKWWOTHA-CQSZACIVSA-N 404.540 2.076 0 40 HEAB Cc1ccc(Cl)cc1S(=O)(=O)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 575424891 BYXLUZPPTOEKMH-LSDHHAIUSA-N 407.941 2.005 0 40 HEAB O=C(Cc1cccc(C(F)(F)F)c1)N1CCCN(c2ccc3nncn3n2)CC1 1565522834 AFTXTZUNEVIVKS-UHFFFAOYSA-N 404.396 2.425 0 40 HEAB CCn1c(N2C[C@@H]3CN(C(=O)c4ccc(=O)n(C(C)C)n4)C[C@H]3C2)nc2ccccc21 1888917912 LRTLNCNTMZIGGG-IRXDYDNUSA-N 420.517 2.402 0 40 HEAB Cc1nc2ccc(CCC(=O)N(C)C[C@@]3(O)CCCN(c4cnccn4)C3)cc2[nH]1 2037880208 QLTWDECGIZOHMR-QFIPXVFZSA-N 408.506 2.084 0 40 HEAB COc1ccc(-c2coc3cc(OCC(=O)O)cc(OCC(=O)O)c3c2=O)cc1 2060999701 IZUGIIHYUYSNEF-UHFFFAOYSA-N 400.339 2.395 0 40 HEAB CCN1C(=O)c2cccc3c(S(=O)(=O)N[C@H](CCSC)C(=O)O)ccc1c23 2889415 ADCYAGYTUYVKHI-CYBMUJFWSA-N 408.501 2.305 0 40 HEAB Cc1cn2c3c(=O)n(C/C=C/c4ccccc4)c(=O)n(C)c3nc2n1C[C@H]1CCCO1 4386506 OEFWDAWPVCTONC-WGLAMXGCSA-N 419.485 2.350 0 40 HEAB CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1 4818512 JAFULTPIFNRGFN-UHFFFAOYSA-N 406.284 2.066 0 40 HEAB CC[C@@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)c1ccccc1 4930316 MXOVHPDYIXIZIR-QGZVFWFLSA-N 423.517 2.081 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCCn1ccnc1)c1cc(Cl)cc(Cl)c1 4938017 NLJHWNFZMZVTRF-UHFFFAOYSA-N 405.307 2.162 0 40 HEAB COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)Nc1nc2ccccc2[nH]1 6657675 OBNLRFIGAIZLEJ-UHFFFAOYSA-N 401.444 2.328 0 40 HEAB Cc1sc(C(=O)Nc2ccc(C(=O)O)cc2)cc1S(=O)(=O)N1CCOCC1 6679797 ZVCPKXJCTFMFKV-UHFFFAOYSA-N 410.473 2.028 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1NC(C)=O 7364616 SAJSWZMKXRAFKD-UHFFFAOYSA-N 407.467 2.304 0 40 HEAB O=C(c1cn2ccccc2n1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 7979247 GYFYWVGUHLQPNO-HNNXBMFYSA-N 403.442 2.392 0 40 HEAB Cc1nc2sccn2c(=O)c1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 9118079 RGTFQKQURLXKGK-UHFFFAOYSA-N 424.935 2.229 0 40 HEAB CCn1c(CNC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)cc2)nc2ccccc21 9156944 GOBCPUMPORRLDL-AWEZNQCLSA-N 416.503 2.048 0 40 HEAB O=C(CN1C(=O)N2CCN=C2c2ccccc21)N1CCN(c2ccccc2F)CC1 12117830 ZAKTYQWVOAEFNY-UHFFFAOYSA-N 407.449 2.177 0 40 HEAB O=C(CCn1cnc2ccccc2c1=O)N[C@H]1CCC(=O)N[C@@H]1c1ccc(F)cc1 12146302 UJLAHXHJPKKQCK-GHTZIAJQSA-N 408.433 2.062 0 40 HEAB Cc1nn(CC(=O)Nc2ccc3c(c2)OCCO3)c(=O)c2c1cnn2-c1ccccc1 12227924 VSUHFBAIVDCTIM-UHFFFAOYSA-N 417.425 2.301 0 40 HEAB C[C@H]1CN(C(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)C[C@@H](C)O1 12529408 ZGXQWPUXUHXHGQ-IYBDPMFKSA-N 421.453 2.178 0 40 HEAB COc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)Nc1cc(C)n[nH]1)CCS3 13572864 FHSXHLCQFHCHKF-UHFFFAOYSA-N 410.459 2.136 0 40 HEAB CC1(C)C(=O)N=C(S)N2C(=O)C[C@H](C(=O)Nc3ccccc3C(F)(F)F)N21 14607372 BXUSJUSRWVVWBN-SNVBAGLBSA-N 400.382 2.066 0 40 HEAB CCCNc1nnc(SCC(=O)Nc2ccc(C)c(S(N)(=O)=O)c2)s1 17886988 JLRFSZLLHXIBAO-UHFFFAOYSA-N 401.539 2.047 0 40 HEAB COc1ccc(Cl)cc1C(=O)N1C[C@H]2CCc3cn(CCNC(C)=O)nc3[C@H]2C1 19021951 WMHDSJSKXKCKNF-KDOFPFPSSA-N 416.909 2.483 0 40 HEAB Cc1cc(-c2cnc3cc(C)nn3c2[C@@H]2CCCN(CC(=O)N3CCOCC3)C2)on1 19124150 HCGCRFGCTPTMFR-QGZVFWFLSA-N 424.505 2.039 0 40 HEAB COc1ccc(F)cc1-c1ccccc1C[C@@H]1CN(S(C)(=O)=O)CCNC1=O 19561812 KKSQOYYZUBNUTQ-OAHLLOKOSA-N 406.479 2.051 0 40 HEAB COc1nn(CC(=O)N(CCO)[C@H]2CCCc3ccccc32)c(=O)c2ccccc12 19594882 HFZOKGQMZBPHCX-FQEVSTJZSA-N 407.470 2.304 0 40 HEAB O=C(NC1CCCCC1)c1cccn(CC(=O)N(Cc2ccccn2)C2CC2)c1=O 19749976 KCGKTSOUPJSXSM-UHFFFAOYSA-N 408.502 2.497 0 40 HEAB COc1cccc(N(CC(=O)NCCCc2ccccc2OC)S(C)(=O)=O)c1 22332167 WOJLGAKGFJNNAH-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB CCc1nc2sc([C@@H](c3ccc(Cl)cc3)N3CCN(CCO)CC3)c(O)n2n1 22578216 JWQXQCLIWPVPOW-MRXNPFEDSA-N 421.954 2.412 0 40 HEAB Cc1ccc(N2C[C@@H](C(=O)NCc3ccc(N4CCOCC4)nc3)CC2=O)cc1F 24981180 FOWDSDPTFYBPCS-KRWDZBQOSA-N 412.465 2.035 0 40 HEAB O=C(CN1CCN(C(=O)CC[C@H]2Cc3ccccc3NC2=O)CC1)Nc1ccccc1 27129014 UYSZEHVLRHZFMT-IBGZPJMESA-N 420.513 2.361 0 40 HEAB CC(=O)N[C@@H](C(=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)C(C)C 29285417 CXNBHZIWXVHZEG-QGZVFWFLSA-N 401.429 2.390 0 40 HEAB O=C(Cc1csc(COc2ccc(Cl)cc2)n1)N[C@H]1CCS(=O)(=O)C1 31612717 VHHZHULKMGXFQY-LBPRGKRZSA-N 400.909 2.221 0 40 HEAB C[C@H]1C[C@H](C(N)=O)c2ccccc2N1S(=O)(=O)c1ccc(N2CCCC2=O)cc1 32804316 PYRSYCZGOQEPNB-KSSFIOAISA-N 413.499 2.370 0 40 HEAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)n2)cc1 35104613 YPGYKNQKLVNYKT-UHFFFAOYSA-N 424.486 2.402 0 40 HEAB COc1ccccc1C(=O)N[C@@H](C(=O)O[C@H](C)C(=O)N1C[C@H](C)O[C@@H](C)C1)C(C)C 36400927 WUYPDOFCSYACHK-YIOZNXECSA-N 420.506 2.017 0 40 HEAB C[C@@H](C(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 37212980 WTZMMZBVOTYGBN-HNNXBMFYSA-N 413.971 2.484 0 40 HEAB CCN(CC(=O)Nc1ccccc1C(=O)OC)S(=O)(=O)c1cc(C)ccc1OC 39985516 DWHWABARGJEUDY-UHFFFAOYSA-N 420.487 2.440 0 40 HEAB COc1cc(CC(=O)NCc2ccc(N3CCO[C@@H](C)C3)nc2)cc(OC)c1OC 40112400 RECFBABVPSEHMK-HNNXBMFYSA-N 415.490 2.191 0 40 HEAB O=C(C1=NN(Cc2nc(C3CC3)no2)c2ccccc2S1(=O)=O)N1CCCCC1 49402530 WZZCQNHRASJHEH-UHFFFAOYSA-N 415.475 2.067 0 40 HEAB COc1ccccc1N1CCN(C(=O)NCC(=O)Nc2nc3ccccc3[nH]2)CC1 49551822 FXZIVMAOPGDVQS-UHFFFAOYSA-N 408.462 2.042 0 40 HEAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)NC2CCCC2)c1=O 67205425 DZRXXNRZATZOTA-UHFFFAOYSA-N 413.499 2.340 0 40 HEAB CCCCN(CC)C(=O)CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1 67225623 IVMFCSVGGSGDDN-UHFFFAOYSA-N 402.524 2.295 0 40 HEAB CC(C)NC(=O)c1sc2ccccc2c1[C@@H]1CCN(C(=O)CCn2cnnn2)C1 72352474 NYEKBMZSASLJKZ-CQSZACIVSA-N 412.519 2.432 0 40 HEAB O=C(CCn1cnc2ccc(Br)cc2c1=O)Nc1ccc2[nH]nnc2c1 79021361 ZCKYMMNBJRFKLK-UHFFFAOYSA-N 413.235 2.459 0 40 HEAB O=C(CN1CCC(OCCCO)CC1)N1N=C(c2ccco2)C[C@@H]1c1ccco1 84429602 KAUYTVBMLOGPEE-GOSISDBHSA-N 401.463 2.414 0 40 HEAB CCc1nn(C)c(Cl)c1CNC[C@H]1CN(C(=O)c2ccccc2)[C@H]2CCN1C2 95981154 IFJGJLNEKODEKG-IRXDYDNUSA-N 401.942 2.324 0 40 HEAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(C)cc3)C2=O)cc1 101166302 PZXVJEZOCFYRKE-MOPGFXCFSA-N 407.430 2.326 0 40 HEAB CCn1[nH]cc/c1=N\C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 105073569 HVXLSBXUCRTXGE-BSYVCWPDSA-N 410.499 2.324 0 40 HEAB CC[C@H](Oc1ccccc1OC)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 219556023 YXCJYWBILMFTFT-SFHVURJKSA-N 418.515 2.386 0 40 HEAB COc1ccc(CCNC(=O)[C@H](C)N(c2ccccc2F)S(C)(=O)=O)cc1OC 220299143 FTWSOIVSNNIZOH-AWEZNQCLSA-N 424.494 2.356 0 40 HEAB CS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)c1cccc(F)c1 224063484 GITXVBBUVVHHSC-UHFFFAOYSA-N 420.506 2.456 0 40 HEAB Cc1ccc(CN(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1 225250037 VDXTVMIQVHSPJA-UHFFFAOYSA-N 415.559 2.101 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1cccc(NC(C)=O)c1 225679177 CFDUWAKDJJBXIN-UHFFFAOYSA-N 419.503 2.475 0 40 HEAB Cc1cccc(-c2noc(CNC(=O)[C@@H](c3ccccc3)N(C)S(C)(=O)=O)n2)c1 225687487 AGVJGXJEHMGNDF-GOSISDBHSA-N 414.487 2.294 0 40 HEAB CC(=O)N1CCc2cc(NC(=O)[C@@H]3[C@@H]4C(=O)N(C5CCCC5)C[C@@]45C=C[C@H]3O5)ccc21 247913654 FDFFYJSHTCQGFX-WHLIWEHUSA-N 421.497 2.259 0 40 HEAB Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)CCn3c(C)nc4ccccc43)C2)ncn1 257321043 VZVVTFGNCBYKAL-HSZRJFAPSA-N 422.533 2.323 0 40 HEAB CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2C(=O)NC2CCCCC2)C1 260512582 XYLDNKUAZUPEJD-HNNXBMFYSA-N 407.536 2.359 0 40 HEAB COc1ccc(OC)c(N(CC(=O)NC[C@H](C)c2ccccc2)S(C)(=O)=O)c1 260796470 ZORXRUQUXZJMMA-HNNXBMFYSA-N 406.504 2.390 0 40 HEAB Cc1ncnc(N(C)[C@@H]2CCCN(S(=O)(=O)c3ccc4oc(O)nc4c3)C2)c1F 1888913515 PCXORJGSCUGZLO-GFCCVEGCSA-N 421.454 2.060 0 40 HEAB CC(=O)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cc1 815568 OMFZBNNMFYZSHY-SFHVURJKSA-N 418.471 2.322 0 40 HEAB CCOC(=O)c1sc(-n2[nH]c(=O)c3ccccc3c2=O)c(C(=O)OCC)c1C 943183 PCYFJBQUNVNISO-UHFFFAOYSA-N 402.428 2.402 0 40 HEAB Cn1nc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c2ccccc2c1=O 2623676 KWJVDRVEIAKXTE-UHFFFAOYSA-N 422.466 2.467 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)c1 2634907 PVUCHHKDIBRARC-UHFFFAOYSA-N 416.377 2.409 0 40 HEAB Cc1cc(C)n(CCCNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)n1 3419516 CZCVGUGLKANFOV-UHFFFAOYSA-N 416.503 2.392 0 40 HEAB Cc1cc(C(=O)CN2C(=O)NC(C)(C)C2=O)c(C)n1C[C@@H]1COc2ccccc2O1 4309221 DANXDVXTDPUZCZ-OAHLLOKOSA-N 411.458 2.458 0 40 HEAB COc1cc(F)c(S(=O)(=O)N2CCO[C@H](COc3ccccc3)C2)cc1OC 4751744 USLHFFOJKNCRIU-HNNXBMFYSA-N 411.451 2.311 0 40 HEAB CC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3cccc(F)c3)n2N)c1 4876613 FNKMHTHTKNSHKL-UHFFFAOYSA-N 400.439 2.487 0 40 HEAB CN1C(=O)C2(Cc3ccccc3N3CCN(c4ccccc4)C[C@H]32)C(=O)N(C)C1=S 6672376 JSJFUCQUFKCGKQ-IBGZPJMESA-N 420.538 2.140 0 40 HEAB Cc1ccccc1OCC(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1 6818026 MBTSYXKIJASYHM-UHFFFAOYSA-N 410.521 2.429 0 40 HEAB CN(CC(=O)N1CCCc2ccccc21)S(=O)(=O)c1ccc2c(c1)OCCO2 7653116 WFKQGSQTZHYGHQ-UHFFFAOYSA-N 402.472 2.058 0 40 HEAB CCCn1nnnc1COC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 7824925 GEBWUFTYZOBNMH-UHFFFAOYSA-N 421.523 2.393 0 40 HEAB Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)c1 8719226 BDFACQXRBOOUBY-UHFFFAOYSA-N 410.499 2.327 0 40 HEAB Cc1ccc2c(c1)C(=O)N(CC(=O)Nc1nccs1)CC1(CCN(C)CC1)O2 12142629 YBGBTEBHYWOQRE-UHFFFAOYSA-N 400.504 2.389 0 40 HEAB CCOC(=O)N1CCN(C(=O)CCc2cc3c(C)cc(=O)oc3cc2OC)CC1 12391161 IJNOWNSVTVXPCW-UHFFFAOYSA-N 402.447 2.343 0 40 HEAB biogenic CN1CCN(c2ccccc2NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)CC1 12567125 KWACCRPMMJNLNF-UHFFFAOYSA-N 403.486 2.347 0 40 HEAB O=C(Nc1cc(Cl)ccc1Cl)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12774668 RRKROIJHPUWHCR-SNVBAGLBSA-N 404.275 2.097 0 40 HEAB CNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 12902333 QKOCZYYNSLUISL-KRWDZBQOSA-N 402.472 2.343 0 40 HEAB CCNc1nnc(SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)s1 13405883 YUCVHKYMKSWHQW-CYBMUJFWSA-N 405.505 2.355 0 40 HEAB COC(=O)C1=C(C(=O)OC)[C@@H](c2ccc(OC)c(OC)c2)c2sc(=O)[nH]c2S1 13523115 HNFRCUWOHJWVCJ-LLVKDONJSA-N 423.468 2.291 0 40 HEAB O=C(CNC(=O)c1ccc(Br)o1)NCc1ccc(N2CCCC2=O)cc1 16514028 YTLCMOLPAASGBS-UHFFFAOYSA-N 420.263 2.215 0 40 HEAB OC[C@@H](O)[C@H](O)c1nn(-c2ccc(Br)cc2)c2nc3ccccc3nc12 16545551 NYMNPYYMGJZNQL-PBHICJAKSA-N 415.247 2.118 0 40 HEAB CCc1c(C)nc(-n2nc(C)cc2C)n(CC(=O)Nc2ccc(C(=O)OC)cc2)c1=O 17316985 YFRKBMVSPMKTJN-UHFFFAOYSA-N 423.473 2.342 0 40 HEAB C[C@H](C(=O)N1CCCCCCC1)N1CC[C@]2(CCC1=O)NC(=O)c1cccnc1N2 19079021 RAZIYDDUOKMEIA-ZHRRBRCNSA-N 413.522 2.127 0 40 HEAB Cc1ccc(-n2ncc(C(=O)[C@H]3CCN(C(=O)CCCN4CCCC4=O)C3)c2N)cc1 19213162 ALMWCOOWRDIEJC-KRWDZBQOSA-N 423.517 2.197 0 40 HEAB Cc1nc([C@@H]2CCCCN2S(=O)(=O)N(C)C)ncc1C(=O)NCc1ccccc1 19764471 VHGDIGGHLRVBMF-SFHVURJKSA-N 417.535 2.048 0 40 HEAB CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1 19886518 ALAVVLQRUKWVIO-UHFFFAOYSA-N 417.487 2.173 0 40 HEAB CCOC(=O)[C@]1(CCSC)N[C@H](c2ccc(Cl)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21 20150481 YNGKJUVRHKTHDE-NRTGNBEESA-N 410.923 2.270 0 40 HEAB O=C(Cn1cnc2ccc(F)cc2c1=O)Nc1ccc(NC(=O)[C@H]2CCCO2)cc1 23151221 NBDPXWFUBJPGMS-GOSISDBHSA-N 410.405 2.292 0 40 HEAB CN1CCN(C(=O)Cc2csc(N3CCCC3=O)n2)c2nc3ccccc3nc21 25091541 BCKWVZMYKASSAO-UHFFFAOYSA-N 408.487 2.239 0 40 HEAB CN(CC(=O)Nc1cccc(Cn2ccnc2)c1)S(=O)(=O)c1ccc(F)cc1 25171980 LXKCXYNNCLYJBD-UHFFFAOYSA-N 402.451 2.330 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCSCc2ccsc2)cc1 25397648 VSFAGFSESLVMHF-ZDUSSCGKSA-N 414.574 2.473 0 40 HEAB CCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 32759723 MYOMSCRSWMDNSX-UHFFFAOYSA-N 414.505 2.193 0 40 HEAB Cc1ccc(NC(=O)CN(C)C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cc1 32795069 NTBZOPMNRQSPRM-IBGZPJMESA-N 415.515 2.245 0 40 HEAB C[C@H]1CN(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)C[C@H](C)O1 36437885 SDUKFTLMRYTKOF-QWRGUYRKSA-N 410.323 2.218 0 40 HEAB CCn1nc(C)c(S(=O)(=O)N2CCN(Cc3ccc(OC)c(OC)c3)CC2)c1C 36615179 YUDUOYYWWKFZCE-UHFFFAOYSA-N 422.551 2.044 0 40 HEAB Cc1cc(NC(=O)/C=C/c2cnn(-c3ccccc3)c2)n([C@H]2CCS(=O)(=O)C2)n1 40052043 CJNFZOQLTUMRNU-DVBCCOPCSA-N 411.487 2.389 0 40 HEAB Cc1cc(NC(=O)C(=O)NCCN2CCN(c3ccccc3)CC2)c2ccccc2n1 56997756 INNMISMRABDMNL-UHFFFAOYSA-N 417.513 2.420 0 40 HEAB O=C(C[C@@H]1N=C(O)N(CCc2ccccc2)C1=O)N1CCO[C@@H](c2ccccc2)C1 95472676 KQEIZPGCOOZGOY-VQTJNVASSA-N 407.470 2.344 0 40 HEAB CCN1C[C@]2(CC1=O)CN(C(=O)Nc1cccc(OC)c1)CCN(C(=O)C(C)C)C2 96062577 WXIATVMXIWFSAO-QFIPXVFZSA-N 416.522 2.266 0 40 HEAB CN1CCc2cc([C@H](O)CNC(=O)C(=O)Nc3cccc(C(F)(F)F)c3)ccc21 96362998 JCLGEDOTUVMGPO-QGZVFWFLSA-N 407.392 2.486 0 40 HEAB Cc1ncn(C23C[C@H]4C[C@@H](CC(C(=O)N[C@@H](C)CCN5CCOCC5)(C4)C2)C3)n1 100731534 VSIURGPNRRMROI-ZSYAFFKBSA-N 401.555 2.109 0 40 HEAB CCOc1cccc(N(CC(=O)OC)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 224902692 DGSCZZYVERSTLC-UHFFFAOYSA-N 406.460 2.412 0 40 HEAB CC(C)CSc1nnc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)s1 225824518 PZYJGMJVHLMTDB-UHFFFAOYSA-N 407.564 2.491 0 40 HEAB Cc1ccc2[nH]c(CCC(=O)N(C)C[C@@]3(O)CCCN(c4cc(C)ncn4)C3)nc2c1 257329353 XJNZYMVLOLJBAK-QHCPKHFHSA-N 422.533 2.392 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N(C)C(=O)CCN2CCCC2)CC1 257344405 ZXBMVNFSSMFAEN-WPFOTENUSA-N 415.578 2.308 0 40 HEAB COc1c(F)cc(F)cc1CN1CCO[C@]2(CCCC[C@@H]2NCC(=O)N(C)C)C1 306144558 ZIRRCGMGGFPHTE-GHTZIAJQSA-N 411.493 2.165 0 40 HEAB CCCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 409070975 NWJNIKKCSKMRKG-UHFFFAOYSA-N 422.503 2.434 0 40 HEAB Cc1nn(C)cc1[C@@H](C)NC(=O)CCSCCC(=O)N[C@H](C)c1cn(C)nc1C 517940310 RWUAZNBJIHGVFC-ZIAGYGMSSA-N 420.583 2.338 0 40 HEAB CN(C)[C@H]1CCCN(C(=O)C(=O)NCc2ccc(Cn3cnc4ccccc43)cc2)C1 560875853 REJDSVHQJGLOAO-FQEVSTJZSA-N 419.529 2.253 0 40 HEAB OC[C@H]1[C@H](O)C[C@@H](NCc2ccccc2F)[C@@H]1Cc1ccnc(-c2cccnc2)n1 604382664 XZEXRNCHZFRMLV-UGESXGAOSA-N 408.477 2.368 0 40 HEAB biogenic,in-vitro COc1cc(OC)cc(C(=O)N2C[C@H]3CN(c4nc(C)nc5c4CCC5)C[C@@H]3C2)c1 1888897475 FARUJUWIELOJGH-IAGOWNOFSA-N 408.502 2.499 0 40 HEAB COc1cc(/C=c2\sc3nc(-c4ccccc4OC)nn3c2=O)ccc1OC(C)=O 2349361 NWAFDBLORIGYKO-WQRHYEAKSA-N 423.450 2.308 0 40 HEAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl 3405295 HZUTWLGSAJTQMU-QGZVFWFLSA-N 424.906 2.104 0 40 HEAB COCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(C)ccc2OC)c1=O 4999987 GAFYWXXJAOEETQ-UHFFFAOYSA-N 411.458 2.155 0 40 HEAB COc1ccc(S(=O)(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cc1OC 5075753 JCEOWEOZTVEQCO-UHFFFAOYSA-N 412.489 2.045 0 40 HEAB CCOC(=O)C1=C(Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)NC(=O)N[C@@H]1C 5224518 NHCOJLALXOQIFP-WDEREUQCSA-N 416.503 2.101 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC2=NS(=O)(=O)c3ccccc32)c1 6144368 DQEUPGGQTHSYKK-UHFFFAOYSA-N 423.516 2.287 0 40 HEAB NC(=O)NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 6582489 JZPYXQIQCYIOIM-DHZHZOJOSA-N 408.389 2.430 0 40 HEAB CCn1c(COC(=O)c2c(C)noc2C)nc2cc(S(=O)(=O)N(C)C)ccc21 6972572 YYDZKIMINAXBJZ-UHFFFAOYSA-N 406.464 2.268 0 40 HEAB CC(C)[C@H]1N(C(=O)N2CCOCC2)CCN1S(=O)(=O)c1ccc(Cl)cc1 7660504 HBAUAPZMAZLICZ-INIZCTEOSA-N 401.916 2.081 0 40 HEAB Cc1cc(=O)c(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)nn1-c1ccccc1 7959718 SKDHMUFGZIOAJO-UHFFFAOYSA-N 412.471 2.044 0 40 HEAB CN(C)[C@H](CNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccco1 8313490 GCWWKVSQZMTHNP-GOSISDBHSA-N 417.487 2.384 0 40 HEAB COc1ccc(C(=O)NC[C@@H]2CCCO2)cc1S(=O)(=O)NCc1ccccc1 8476211 PWQNELALFYIZTL-KRWDZBQOSA-N 404.488 2.083 0 40 HEAB CC[C@H](C)[C@H](NC(=O)N1CC(O)=Nc2ccccc21)C(=O)N1CCC[C@@H]1C(=O)O 8972253 YPHAYFLTWWLPTN-MJEQTWJJSA-N 402.451 2.295 0 40 HEAB biogenic O=C(Nc1nc2c(s1)CC[C@H]2C(=O)NC[C@H]1CCCO1)c1ccc2c(c1)OCO2 9132450 SSOOIGHICHTCQX-CHWSQXEVSA-N 415.471 2.449 0 40 HEAB CN(C)S(=O)(=O)c1cccc(CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)c1 9545039 MTOHUCBTQPXWIF-IBGZPJMESA-N 419.528 2.282 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N(C)Cc2ccc(F)cc2)cc1 10025139 SWOAGPCAPMXPMU-UHFFFAOYSA-N 407.467 2.111 0 40 HEAB Cc1cn2c3c(=O)n(Cc4cccc5ccccc45)c(=O)n(C)c3nc2n1CCCO 10103689 LGXFBJMGZQAKRP-UHFFFAOYSA-N 417.469 2.042 0 40 HEAB Cc1c(C(=O)OCc2nnc3n(C)c(=O)c4ccccc4n23)cnn1-c1ccccc1 10712069 INPRDAWOOGTOQY-UHFFFAOYSA-N 414.425 2.432 0 40 HEAB COC(=O)c1ccc([C@H]2NC(=O)NC3=C2C(=O)N(CCc2ccc(OC)cc2)C3)cc1 12346959 NSDPUUMRYGIHAS-HXUWFJFHSA-N 421.453 2.175 0 40 HEAB COCCn1c(=O)c2c(nc3n(-c4cc(Cl)ccc4C)c(C)cn23)n(C)c1=O 12374119 JXAWWWYPJBMPPM-UHFFFAOYSA-N 401.854 2.055 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)NC1CCCCCC1 12941719 PREJJLOEEZZFMP-UHFFFAOYSA-N 415.506 2.110 0 40 HEAB Cc1nc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)nc(-c3ccco3)c2s1 13010519 KHDSCJOHMLAZEF-UHFFFAOYSA-N 424.438 2.467 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3N3CCCC3)CC2)cc1 14121197 JKGZAKDCQNVUOY-UHFFFAOYSA-N 414.531 2.137 0 40 HEAB CN(C(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1)[C@@H]1CCS(=O)(=O)C1 14240650 QKUDJBQITHSGBJ-GOSISDBHSA-N 410.499 2.253 0 40 HEAB O=C(c1ccccc1F)N1CCc2c(nc([C@H]3CCN(C(=O)C4CCC4)C3)[nH]c2=O)C1 19347652 UEDFAHONFDLBES-HNNXBMFYSA-N 424.476 2.224 0 40 HEAB C[C@H]1CN(c2nccc(CN3CCN(C(=O)c4ccccc4F)CC3)n2)C[C@@H](C)O1 19497694 DWNZQBAZKHXWIV-CALCHBBNSA-N 413.497 2.187 0 40 HEAB COc1cccc(OC)c1C(=O)N1CCN(C(=O)[C@H]2CCN2C2CCCCC2)CC1 19656002 AWAMCEKDFBRHAR-GOSISDBHSA-N 415.534 2.395 0 40 HEAB COc1ccc(NC(=O)CCc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1 21192307 JBZKTSHGDQMDMJ-UHFFFAOYSA-N 422.478 2.427 0 40 HEAB O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1nc(CN2CCCCC2)cs1 22290090 JTYXGPYJFLMFBE-UHFFFAOYSA-N 402.476 2.226 0 40 HEAB Cc1cccc(C)c1NC(=O)C(=O)NC[C@H](c1ccc(F)cc1)N1CCN(C)CC1 22796134 WNYBUMOVALHFQG-HXUWFJFHSA-N 412.509 2.486 0 40 HEAB CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)C1=CN2CCS(=O)(=O)N=C2C=C1 23101985 IEBCPHSYONDSGE-UHFFFAOYSA-N 415.393 2.041 0 40 HEAB O=C(NC[C@@H](c1cccc2ccccc12)N1CCOCC1)C(=O)Nc1ccncc1 23107676 CTSBQLGQEPCVLR-NRFANRHFSA-N 404.470 2.363 0 40 HEAB COC[C@H](C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)cccc2F)cc1 23718149 ZGZNUWOBMJSMNK-NSHDSACASA-N 420.459 2.079 0 40 HEAB Cc1ccc(CN2C[C@H](C(=O)OCc3cc(=O)n4c(C)csc4n3)CC2=O)cc1 24755230 HPPQXSZZTRJNCA-MRXNPFEDSA-N 411.483 2.465 0 40 HEAB O=CN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(NC(=O)c4ccccc4)cc23)CC1 32096412 FBGMTHHPCGFSDN-HXUWFJFHSA-N 406.442 2.320 0 40 HEAB Cc1nc2ccccc2nc1COC(=O)C1CCN(c2ccc(C(N)=O)cn2)CC1 32907152 BKNDSQJZNJPWQZ-UHFFFAOYSA-N 405.458 2.392 0 40 HEAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(c2ncccn2)CC1)c1cccs1 40159425 AMSFHVHYSIVANR-GOSISDBHSA-N 421.526 2.228 0 40 HEAB O=C1CN(c2ccc(NC(=O)NC3CCN(Cc4ccccc4)CC3)cc2)CCN1 48332970 HAXLPDONYGUXDJ-UHFFFAOYSA-N 407.518 2.409 0 40 HEAB CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 54200986 WHOPWJPFRIDBPM-MRXNPFEDSA-N 411.321 2.475 0 40 HEAB CCOc1ccc(-n2ccn(CC(=O)Nc3cccc(C(C)=O)c3)c(=O)c2=O)cc1 67256066 GJRDIRMDRRDDNA-UHFFFAOYSA-N 407.426 2.239 0 40 HEAB CCOc1ccc(-n2ccn(CC(=O)NCCCc3ccccc3)c(=O)c2=O)cc1 67256081 UJCWEFCDJWHPLB-UHFFFAOYSA-N 407.470 2.147 0 40 HEAB Cc1oc(C(=O)N[C@@H](C)c2cnn(-c3ccc(F)cc3)c2C)cc1S(N)(=O)=O 79074666 YIKOOWKRVOWUDY-JTQLQIEISA-N 406.439 2.360 0 40 HEAB CC(C)S(=O)(=O)[C@@H](C)C(=O)NCc1cc(Br)c2c(c1)OCCO2 84622106 PEPNEESOWQDRBV-JTQLQIEISA-N 406.298 2.048 0 40 HEAB Cc1nc(Nc2ccccn2)cc(N2CCN(S(=O)(=O)c3cccs3)CC2)n1 90607972 HJLYMPNCOZHAJU-UHFFFAOYSA-N 416.532 2.496 0 40 HEAB CCCC(=O)N1CCC2(CC1)COc1ccccc1S(=O)(=O)N(CCOC)C2 96145170 WVXYUFGEOZAIIM-UHFFFAOYSA-N 410.536 2.125 0 40 HEAB CCOCCn1/c(=N/C(=O)c2ccn(C)n2)sc2cc(C(=O)OCC)ccc21 101337883 ICHTZMUEOVNSBE-VXPUYCOJSA-N 402.476 2.391 0 40 HEAB O=C(CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1 102637032 LHXBCIVMLYMHNC-IYVPYFHTSA-N 420.259 2.206 0 40 HEAB Cc1ccc(S(=O)(=O)N2CC[C@@]3(C[C@H]3C(=O)NCc3ccncc3)C2)cc1F 107234072 NORDRWDAXKCVQH-FXAWDEMLSA-N 403.479 2.246 0 40 HEAB O=C(COC(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccccc1Cl 207515996 KXPOQHRMNIVEPL-GNTOHDJUSA-N 404.850 2.243 0 40 HEAB CN([C@@H](C(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccccc1)S(C)(=O)=O 222722596 SPJROBPFTVAQEW-LJQANCHMSA-N 401.488 2.385 0 40 HEAB CC(=O)N[C@H]1CC[C@](CNC(=O)CN2CCC(C)CC2)(c2ccccc2)CC[C@@H]1O 257312623 UOVJOPKPGOBPMP-FIXSFTCYSA-N 415.578 2.212 0 40 HEAB CN(C)c1ncc2c(n1)[C@@]1(CCN(C(=O)C3=NO[C@@H](c4ccccc4)C3)C1)COC2 306130572 JJWLEEWHIVORDX-XMSQKQJNSA-N 407.474 2.061 0 40 HEAB Cn1nccc1[C@@H]1CN(C(=O)c2ccco2)C[C@]12CCCN(Cc1ccncc1)C2=O 306138685 SEGTYQCERYWBKU-FDDCHVKYSA-N 419.485 2.457 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(OC)ccc2OC)cc1 408604310 LXWAKPYJCYRJAI-CYBMUJFWSA-N 408.476 2.408 0 40 HEAB Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3c(C)cccc3C)CC2=O)c1 408650055 AHLXXAXEXCVBMK-SFHVURJKSA-N 423.469 2.287 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)c1 409002949 QICUEDBZXJSPIZ-QAPCUYQASA-N 400.431 2.414 0 40 HEAB CCCOc1c(CN2CCO[C@]3(COCC(=O)N(C(C)C)C3)C2)cccc1OC 2037983622 AOQCXUGNGMBJQZ-JOCHJYFZSA-N 406.523 2.322 0 40 HEAB O=C(NCc1cccnc1)C1=NO[C@]2(CCCN(C(=O)c3cc(C4CC4)on3)C2)C1 2055835309 SGARWLFRWXLUMK-OAQYLSRUSA-N 409.446 2.015 0 40 HEAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 798958 SGIOLADIGOZYNQ-CQSZACIVSA-N 408.451 2.253 0 40 HEAB CCCn1nc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O 2648119 YQZSTJMGQSKQCX-UHFFFAOYSA-N 409.398 2.331 0 40 HEAB Cc1ccc(NC(=O)NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c(C)c1 3463752 IPBWPOBYSFGSFV-JOCHJYFZSA-N 406.442 2.345 0 40 HEAB CC(C)NC(=O)CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1 4848207 NVVJXRPKCROESY-UHFFFAOYSA-N 400.454 2.493 0 40 HEAB Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)C(=O)NC2CCCC2)C(C)C)o1 4895632 QJZCOBOWZPQJFJ-IEBWSBKVSA-N 419.522 2.220 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)Cc3ccsc3)CC2)cc1C 7806191 XKEZHXUCLNJHOA-UHFFFAOYSA-N 421.588 2.330 0 40 HEAB C[C@@H](NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)c1ccc2c(c1)OCCO2 8156078 QEALUKSQDVOABC-FATZIPQQSA-N 421.453 2.029 0 40 HEAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NCc1ccccc1CN1CCCCC1 8719171 HNAPKSBXROQAJH-UHFFFAOYSA-N 420.513 2.382 0 40 HEAB Cc1cc(C)cc(NC(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)c1 9001029 CEBOPKAYVFLIRW-UHFFFAOYSA-N 415.453 2.257 0 40 HEAB CCS(=O)(=O)c1ccc(NC(=O)c2cccc(N3CCCS3(=O)=O)c2)cc1 11544164 NMMQAYWKCLAGFT-UHFFFAOYSA-N 408.501 2.272 0 40 HEAB CC(C)NC(=O)NC(=O)[C@@H](C)OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 11548912 HFLNDXWSQHSUOO-GFCCVEGCSA-N 402.426 2.280 0 40 HEAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(C)c(C)c1 11858327 MIABGFLTXCIPQB-UHFFFAOYSA-N 424.500 2.179 0 40 HEAB Cc1ccc(C2=NO[C@@H](CC3(C(=O)NC[C@@H]4COCCO4)CCOCC3)C2)cc1 12157085 SJNMVKUUSFBQPU-RTBURBONSA-N 402.491 2.207 0 40 HEAB CCc1cc(CC)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cc(C)ccc2C)n1 12518788 MKRJAPQJJUFZGR-UHFFFAOYSA-N 406.490 2.399 0 40 HEAB O=C(O)CNC(=O)CSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1 12545988 NLMQTICSLYVXDT-UHFFFAOYSA-N 408.383 2.473 0 40 HEAB CC[C@@H](C)N(C(=O)COc1ccc2c(C)cc(=O)oc2c1)[C@@H]1CCS(=O)(=O)C1 13039643 PPQKEAKUVIIRTO-HUUCEWRRSA-N 407.488 2.294 0 40 HEAB O=C(Nc1cccc(-n2cnnn2)c1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 14251308 HIJOFJLFWADTDK-UHFFFAOYSA-N 414.381 2.304 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)NCC(=O)N1CCO[C@H](c2ccccc2)C1 16847583 ZLFJGKLLDVXCKB-KRWDZBQOSA-N 424.906 2.227 0 40 HEAB CN(C)[C@@H](CNC(=O)Cn1nc(O)c2ccccc2c1=O)c1ccccc1Cl 17702511 XBBUATJQNBTJQE-KRWDZBQOSA-N 400.866 2.175 0 40 HEAB CN(C)CCOc1ccccc1CN1CCc2cc(S(=O)(=O)N(C)C)ccc21 19657889 GSBLLGRDVKHVMU-UHFFFAOYSA-N 403.548 2.440 0 40 HEAB Cc1cccn2cc(C(=O)N3CCC4(CC3)NC(=O)N(Cc3ccccc3)C4=O)nc12 19718801 QNAIDUQSICYZPC-UHFFFAOYSA-N 417.469 2.370 0 40 HEAB CN(CCO)C(=O)c1cc([C@@H]2CN(Cc3ccccn3)CCO2)nc2ccccc12 19754329 JURYLJTVQREJIK-QFIPXVFZSA-N 406.486 2.268 0 40 HEAB O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)Nc1ccc2c(c1)OCCO2 19930613 LNIHYFAEGOQRRW-UHFFFAOYSA-N 402.472 2.470 0 40 HEAB CN1C(=O)Cc2cc(S(=O)(=O)NCCc3csc(-c4ccncc4)n3)ccc21 19942579 FHYLAZIIEYCXJV-UHFFFAOYSA-N 414.512 2.245 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)cc1 20003092 YVYZPWDOGJKBHP-AWEZNQCLSA-N 400.460 2.484 0 40 HEAB NC(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)cc1 20456852 FJJNLFWYSFPMGH-UHFFFAOYSA-N 401.488 2.354 0 40 HEAB CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1cccs1 20559021 MHHCWKRJCZNUHM-KRWDZBQOSA-N 421.519 2.194 0 40 HEAB O=C(/C=C/c1cc(Br)ccc1F)N1CCN(CC(=O)N2CCCC2)CC1 25196611 BTEWTQLAXPWEPK-ZZXKWVIFSA-N 424.314 2.368 0 40 HEAB COc1ccc([C@@H](CNC(=O)c2cnc3cc(C)nn3c2C)N2CCOCC2)cc1 28843991 SNKFQWHLMOEKKB-HXUWFJFHSA-N 409.490 2.158 0 40 HEAB C[C@@H]1CN(S(=O)(=O)CCNC(=O)c2cccc3c4c([nH]c23)CCCC4)C[C@@H](C)O1 29186406 FBQIBPQJFISUQG-HUUCEWRRSA-N 419.547 2.216 0 40 HEAB CCCCCN(Cc1occc1C(=O)OC)c1c(N)n(CCCC)c(=O)[nH]c1=O 32899584 CAFGTKYVXOBWBM-UHFFFAOYSA-N 406.483 2.495 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(Cc3nccn3C)C3CC3)C2)s1 32931897 CIRPJRJCWILELP-HNNXBMFYSA-N 422.576 2.382 0 40 HEAB CCn1cnn(CN2CCNC(=O)[C@H]2c2c(C)nn(-c3ccccc3)c2C)c1=S 40082990 YMAUOVHYZOXSCS-GOSISDBHSA-N 411.535 2.367 0 40 HEAB C[C@@H]1C[C@@H]1C(=O)NCCC(=O)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1 49274926 IKNKGBXISYZZLR-OCCSQVGLSA-N 412.317 2.440 0 40 HEAB CC(C)Cn1c(N)c(-c2csc(-c3cccc(C(=O)O)c3)n2)c(=O)n(C)c1=O 58474317 BRPCKSYJPOMALB-UHFFFAOYSA-N 400.460 2.274 0 40 HEAB CN(Cc1nc(-c2cccnc2)no1)S(=O)(=O)c1cnn(Cc2ccccc2)c1 79017729 WCULBTSGGRZVBT-UHFFFAOYSA-N 410.459 2.197 0 40 HEAB C[C@@H](CC[S@](C)=O)NC(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1 79095861 JXYUCMJNUZJJAV-HWRSSNJWSA-N 401.554 2.140 0 40 HEAB CC(C)NC(=O)CN(C)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 95449613 GCOZCGYCMMARLL-UHFFFAOYSA-N 407.580 2.175 0 40 HEAB CN1C(=O)CO[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]1c1ccc(F)cc1 96182874 AVUXUTQRODOWGT-YADHBBJMSA-N 411.477 2.068 0 40 HEAB CCN1CC[C@@]2(CN(CCOC)CC23CCN(C(=O)Cc2ccsc2)CC3)C1=O 103475243 JTRZBDVBXNDVFP-JOCHJYFZSA-N 419.591 2.100 0 40 HEAB COc1ccc(CCNC(=O)c2cccc(N(C)S(C)(=O)=O)c2C)cc1OC 222429729 OHAWDGZSAZFTGA-UHFFFAOYSA-N 406.504 2.381 0 40 HEAB COc1ccc(S(=O)(=O)Nc2cccc(C(C)=O)c2)cc1N1C(=O)CCC1=O 225774987 PFUZJOPVPXXBQY-UHFFFAOYSA-N 402.428 2.352 0 40 HEAB COc1ccc([C@H](CC(=O)Nc2cccc(NC(C)=O)c2)NS(C)(=O)=O)cc1 225957489 ZLJATZMKGDCUDO-SFHVURJKSA-N 405.476 2.273 0 40 HEAB O=S(=O)(NC[C@@](O)(c1ccoc1)c1cccs1)c1ccc2c(c1)OCCO2 238812433 APZNNAMEUHEXEE-GOSISDBHSA-N 407.469 2.327 0 40 HEAB C[C@H]1CN(C(=O)[C@H](C)N2CC[C@]3(CCC2=O)CC(=O)c2ccccc2O3)C[C@@H](C)O1 253375564 QFKMGNVUBLKGDD-OIMWQHCXSA-N 414.502 2.427 0 40 HEAB CCCN1C(=O)CO[C@@H](C(=O)NS(=O)(=O)c2ccc(F)cc2)[C@H]1c1ccccc1 257298620 RMNNDRNGSJNWDY-RTBURBONSA-N 420.462 2.009 0 40 HEAB CCOCCOc1ccc(CN(C)C[C@]2(O)CCN(c3cc(C)ncn3)C2)cc1 257333247 YAVGPLOIAOSBTE-JOCHJYFZSA-N 400.523 2.274 0 40 HEAB C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 408591037 INXXFGSSQOVRLO-BLRBJFNZSA-N 413.543 2.211 0 40 HEAB Cc1c(CN2CCC[C@]3(CCC(=O)N3CCS(C)(=O)=O)CC2)nc2ccccn12 585100656 RXCWSHBWPBKFAL-NRFANRHFSA-N 418.563 2.034 0 40 HEAB Cc1ccc(OCC2CCN(C(=O)C[C@@H]3CSc4ncc(C)c(=O)n43)CC2)nn1 1775969519 WPSYOFDMXQYHGT-MRXNPFEDSA-N 415.519 2.005 0 40 HEAB O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)c1cccc2c1OCCO2 932447 HKBHHJVPYDLBNY-UHFFFAOYSA-N 412.427 2.180 0 40 HEAB CSCC[C@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)O 2099568 GGTNEIBZBJFSHM-INIZCTEOSA-N 405.472 2.373 0 40 HEAB biogenic O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCc1c(F)c(F)c(F)c(F)c1F 4278466 FTNQUQPGKURPGT-UHFFFAOYSA-N 400.259 2.129 0 40 HEAB CN(C)C(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2N)cc1 4537409 NVTUOUIRWZWOEJ-UHFFFAOYSA-N 402.505 2.153 0 40 HEAB O=C(NCCn1ccc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1 4800954 WUJLWYKVHMRNJP-UHFFFAOYSA-N 413.499 2.092 0 40 HEAB Cc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@H]23)cc1 5433925 QGEFXBCZZJDDHC-RAUXBKROSA-N 406.442 2.422 0 40 HEAB biogenic,in-vitro C[C@H](OC(=O)CNC(=O)c1ccc(Br)o1)C(=O)Nc1cccc(F)c1 7119409 ZYGFLCGUKIHRRN-VIFPVBQESA-N 413.199 2.481 0 40 HEAB COc1ccc(CCNC(=O)CSc2nc(O)c(CC(C)C)c(=O)[nH]2)cc1OC 8964380 UCTNDFCOLDZZNH-UHFFFAOYSA-N 421.519 2.142 0 40 HEAB O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1ccc(Cl)cc1 9001583 WZGUSPKKRUHWMC-UHFFFAOYSA-N 421.844 2.294 0 40 HEAB CN1CCN(c2ncc3c(=O)n(CCc4cn(C)c5ccccc45)ccc3n2)CC1 9265844 JYXJIWPRAOOCFP-UHFFFAOYSA-N 402.502 2.278 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(CN3CCCCC3)cc2)cc1 9387688 YUWCJHAZQCSQFD-UHFFFAOYSA-N 401.532 2.292 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CSc1ncc(CO)n1CC(=O)NC1CC1 9827514 YRNFVMCQLSYJQD-UHFFFAOYSA-N 424.910 2.047 0 40 HEAB CN(C)CCCNC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 10111400 IDLCBVMBZXFPQU-UHFFFAOYSA-N 405.520 2.313 0 40 HEAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@H](C)c3cccs3)C2=O)cc1OC 11590532 JEHOGSAMANTRBT-ODXCJYRJSA-N 417.487 2.410 0 40 HEAB O=C(Nc1ccc(F)c(F)c1)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 12030023 MPOVERCFJOZILY-CQSZACIVSA-N 415.439 2.178 0 40 HEAB O=C(C[C@@H]1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)NCc1ccccn1 12233051 BOGIALDOFCOCII-MRXNPFEDSA-N 418.482 2.331 0 40 HEAB C[C@@H](NC(=O)Cc1ccc(F)cc1)C(=O)N1Cc2ccccc2OC[C@@H]1CN(C)C 12366226 WVMMDXYKPSUQQZ-UZLBHIALSA-N 413.493 2.224 0 40 HEAB Cc1ccc(CNC(=O)CN2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 12867172 LUSGCXAEWHRPRN-UHFFFAOYSA-N 415.559 2.316 0 40 HEAB CC(=O)N[C@H]1[C@H](Oc2ccc(Cl)cc2)O[C@@H]2CO[C@@H](c3ccco3)O[C@H]2[C@@H]1O 12899476 BFFNHRCFURHDBR-MGYGNFHQSA-N 409.822 2.017 0 40 HEAB biogenic Cc1ccc(CS(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 13674808 AGXWLWSRLHTEOB-UHFFFAOYSA-N 408.545 2.140 0 40 HEAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)NN1C(=O)NC2(CCCCC2)C1=O 14200397 UYWBNVHQUBTSDD-UHFFFAOYSA-N 413.261 2.009 0 40 HEAB CC(=O)N(C)c1ccc(OC[C@@H](O)CN(c2ccc(F)cc2)S(C)(=O)=O)cc1 16839755 ABQKSVFCCNJVQV-SFHVURJKSA-N 410.467 2.014 0 40 HEAB CC(=O)N1CCc2cc(NC(=O)[C@H](C)CN3CCN(c4ccccn4)CC3)ccc21 19456197 APPXXEHYAJEHDA-QGZVFWFLSA-N 407.518 2.387 0 40 HEAB COc1ccccc1[C@H](NC(=O)Cc1c(C)[nH]c2ncnn2c1=O)c1ccccc1 19577157 PVDGVCIWALMRIF-HXUWFJFHSA-N 403.442 2.183 0 40 HEAB O=C(NCC1CC1)c1ccc(C2CCN(C(=O)Cn3nnc4ccccc43)CC2)nc1 19753587 LUWVXTBSIQTZLE-UHFFFAOYSA-N 418.501 2.372 0 40 HEAB Cc1nc([C@H]2CCCN(C(=O)c3ccc(=O)n(C)c3)C2)ncc1C(=O)N1CCCCC1 19763016 OFXGNADJWNRYRI-KRWDZBQOSA-N 423.517 2.130 0 40 HEAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(C)(=O)=O)cc1OC 20110208 IOOOLIMIQDZWQC-ZDUSSCGKSA-N 410.467 2.486 0 40 HEAB COc1ccc([C@H](CNC(=O)c2ccc(OC)c(OC)c2)N2CCN(C)CC2)cc1 22579747 XMJDRFWTOVLDCJ-FQEVSTJZSA-N 413.518 2.431 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)NC[C@@H](c1ccsc1)N1CCN(C)CC1 22767164 BJAFGWQLDKRVHW-KRWDZBQOSA-N 409.577 2.332 0 40 HEAB COc1ccccc1N1CCN(C[C@@H](O)COc2c(OC)cccc2OC)CC1 23224662 HSGBIBZCLVTEGR-QGZVFWFLSA-N 402.491 2.274 0 40 HEAB COc1ccc(CNC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)cc1OC 30857112 FYCHVGJQRPLPLK-UHFFFAOYSA-N 422.503 2.103 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cc1 32196820 MDKJYOUPAPWGPW-UHFFFAOYSA-N 424.906 2.050 0 40 HEAB Cc1ccc(C(=O)NCCNC(=O)NCCNC(=O)c2ccc(C)c(F)c2)cc1F 32754964 YYUPMTNAXIGHAY-UHFFFAOYSA-N 418.444 2.041 0 40 HEAB O=[S@](CCSc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccccc1 32931538 YDDQILSIDORCBH-VWLOTQADSA-N 412.558 2.002 0 40 HEAB O=C(CN1CCC(NS(=O)(=O)c2c(Cl)cccc2Cl)CC1)N1CCCC1 32934631 BQHFIRMECJGGPY-UHFFFAOYSA-N 420.362 2.359 0 40 HEAB Cc1c(NC(=O)CN2CCN(c3ccccc3F)CC2)c(=O)n(-c2ccccc2)n1C 34886248 GFNJRXLOWPMJNH-UHFFFAOYSA-N 423.492 2.384 0 40 HEAB C[C@H](NC(=O)c1ccoc1)C(=O)N1CCC(C(=O)NCCc2ccccc2F)CC1 40154763 PBEDCMWACGFJMU-HNNXBMFYSA-N 415.465 2.135 0 40 HEAB Cc1cccc(N(C)C(=O)Cn2cccc(S(=O)(=O)N3CCC(C)CC3)c2=O)c1 49409104 MFMBEKINAXHURO-UHFFFAOYSA-N 417.531 2.240 0 40 HEAB COc1ccc(N2C(=O)CN(CCCc3ccccc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 56998087 XTGTUNYXCOESGO-NHCUHLMSSA-N 414.527 2.142 0 40 HEAB COCCn1c(=O)c2sccc2n(CC(=O)Nc2c(C)cc(C)cc2C)c1=O 57485937 BANFBQOGDHXRSG-UHFFFAOYSA-N 401.488 2.435 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)CC1 58612657 RXMAUWDFYYDNBQ-UHFFFAOYSA-N 414.549 2.414 0 40 HEAB CN(C[C@H](O)COCc1ccccc1)C(=O)Nc1cccc(Cn2cccnc2=O)c1 60103567 GSQVCBGXNYMQOX-NRFANRHFSA-N 422.485 2.333 0 40 HEAB CSc1ccc([C@H]2NC(=O)N(CC(=O)NCc3ccco3)C3=C2C(=O)OC3)cc1 71326786 TWUQRIYERABYGW-GOSISDBHSA-N 413.455 2.195 0 40 HEAB CN(CCC(=O)Nc1cccc(S(N)(=O)=O)c1)[C@H]1CCCN(c2ccccc2)C1 72308354 MARNCYZREXQRJP-IBGZPJMESA-N 416.547 2.263 0 40 HEAB CCN(CCN(C)C)C(=O)Cn1nc(-c2cccs2)c(-c2cc(C)no2)cc1=O 72337281 TZROMNRUMHYYFD-UHFFFAOYSA-N 415.519 2.345 0 40 HEAB O=C(C[C@@H](CN1CCN(c2ccccc2)CC1)C(=O)O)Nc1ccc2c(c1)OCO2 72405596 PMOWMHMORKFPHX-INIZCTEOSA-N 411.458 2.267 0 40 HEAB Cc1nc(CN2CCN(C(=O)c3cccnc3SCc3cc(C)on3)CC2)n[nH]1 78820618 DERPYYBBSUPVFO-UHFFFAOYSA-N 413.507 2.055 0 40 HEAB O=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCOCC1)c1sccc12 95593340 PBBDEJHXHLGNEN-UHFFFAOYSA-N 401.473 2.008 0 40 HEAB C[C@H]1CCCN(c2ncc3c(n2)[C@H]2CN(Cc4cccnc4)C[C@H]2S(=O)(=O)C3)C1 96251974 LUQFGGFGZDZNLC-ZYSHUDEJSA-N 413.547 2.004 0 40 HEAB CCN1CC[C@]2(CN(C(=O)N(C)C)CC23CCN(C(=O)c2ccccc2)CC3)C1=O 96262692 UHBVEPKBXSNSAO-QHCPKHFHSA-N 412.534 2.145 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@H]21)Nc1ccc(F)cc1F 101389015 JKJGGBJUVMZTIU-HOTGVXAUSA-N 421.310 2.175 0 40 HEAB O=C(O)COc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCCCC2)C1=O 106758389 ITVDDINRLCIZOJ-GDNBJRDFSA-N 404.444 2.199 0 40 HEAB C[C@H]1CCCN(Cc2ccccc2CNC(=O)Cn2nc3n(c2=O)CCCCC3)C1 107606517 WPHBHHINEMKZQX-SFHVURJKSA-N 411.550 2.320 0 40 HEAB CCOc1cccc(CNC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c1 113947231 PAQOEMBOKTXUAG-UHFFFAOYSA-N 409.483 2.154 0 40 HEAB COC(=O)c1cccc(NC(=O)CN(c2ccc(F)cc2F)S(C)(=O)=O)c1C 220087016 OROYYQRNKUJSBK-UHFFFAOYSA-N 412.414 2.465 0 40 HEAB CN(C)c1ncc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c(N(C)C)n1 224342485 ZRUSQCXHMGOBLU-UHFFFAOYSA-N 405.402 2.308 0 40 HEAB CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCS/C2=C/c2csc(C)n2)C1 225257669 VSISHPVQSKYQJF-GULXKOIASA-N 401.579 2.387 0 40 HEAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCCN(C)c2ccccc2)cc1 225697063 OQMQRSGPYPTFKM-UHFFFAOYSA-N 407.561 2.282 0 40 HEAB CC(=O)N[C@H]1CC[C@](CNC(=O)c2cnc(C)nc2C)(c2ccccc2)CC[C@@H]1O 257243472 IHECUTAVFDRJTI-FUDKSRODSA-N 410.518 2.201 0 40 HEAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)[C@H]1CCCN(S(C)(=O)=O)C1 260743142 NZCWZXKTFLVARD-NEPJUHHUSA-N 401.326 2.398 0 40 HEAB COc1cc2c(cc1OC)[C@H](NC(=O)CC[C@@H]1NC(=O)c3ccccc3NC1=O)CC2 524733013 LHSFVUJCTBSCNH-MSOLQXFVSA-N 423.469 2.338 0 40 HEAB CC(=N)Nc1ccc(NC(=O)[C@@H](C)NC(=O)N2CCN(c3ccccn3)CC2)cc1 526052646 QXKVLLUPDUXPPS-OAHLLOKOSA-N 409.494 2.349 0 40 HEAB CCC(=O)N[C@@H](C(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1)c1ccccc1 534202776 JPWMPBIPVNTCHU-JOCHJYFZSA-N 405.502 2.475 0 40 HEAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2C=CS(=O)(=O)C2)c(OC)c1 575426136 NECXIQURFRSGGA-INIZCTEOSA-N 423.512 2.205 0 40 HEAB O=C(CN1C[C@@H](CO)Cc2ccccc21)NCc1ccc(C(=O)N2CCCC2)cc1 644698240 DHMQTLDVYQEBDN-IBGZPJMESA-N 407.514 2.210 0 40 HEAB Cc1ccc2c(c1)C(=O)O[C@](C)(C(=O)N[C@H]1CCCN(c3nc(C)cc(O)n3)C1)C2 1645357533 WGUBLRITGJLPNG-AOMKIAJQSA-N 410.474 2.056 0 40 HEAB COc1ccc2c(=O)n(CC3CCN(C(=O)NC4CCOCC4)CC3)cnc2c1 1889184618 LIDLCFQDRZKVBQ-UHFFFAOYSA-N 400.479 2.006 0 40 HEAB Cc1cc2nc(CCC(=O)N(C)C[C@]3(O)CCN(c4ncccn4)C3)[nH]c2cc1C 2037883920 IMADBDZBTRURSZ-JOCHJYFZSA-N 408.506 2.002 0 40 HEAB Cc1ccc(OCC(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc1C 624371 GMIGHIZDPNEZAE-UHFFFAOYSA-N 417.531 2.403 0 40 HEAB COc1ccc(-c2cc(C(=O)c3c(N)n(C)c(=O)n(C)c3=O)c3ccccc3n2)cc1 3241825 OUSIRBJISMGPMK-UHFFFAOYSA-N 416.437 2.121 0 40 HEAB Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccc1F 3438594 KFFGYOYUNGGFBY-UHFFFAOYSA-N 401.423 2.300 0 40 HEAB Cc1ccc2cc(CN(CCN(C)C)C(=S)NCCCN(C)C)c(=O)[nH]c2c1 4133461 KCGXXMZCEDOVMO-UHFFFAOYSA-N 403.596 2.026 0 40 HEAB COc1ccc(NC(=O)c2cnc(SCC(=O)NC3CCCC3)n(C)c2=O)cc1 4376213 LCWREAIIJUMNSV-UHFFFAOYSA-N 416.503 2.192 0 40 HEAB COCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O 4999958 HHODGIHVHKVVHL-UHFFFAOYSA-N 401.850 2.492 0 40 HEAB CCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 5120160 NMZHJUCSYVJWMJ-UHFFFAOYSA-N 407.467 2.111 0 40 HEAB CNC(=O)CSc1nc(SCC(=O)NC)c2c3c(sc2n1)C[C@@H](C)CC3 6510565 HOCXEVFHIXAOAP-VIFPVBQESA-N 410.590 2.492 0 40 HEAB CCOC(=O)Cc1cc(O)n2nc(COC)c(-c3ccc(OC)c(OC)c3)c2n1 9261127 CSNOEMMQIPDJPD-UHFFFAOYSA-N 401.419 2.371 0 40 HEAB COc1ccc([C@H]2C/C(=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)NN2)cc1 9318333 RJOQYTJEKMNMNX-XNSRXUQDSA-N 412.833 2.425 0 40 HEAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2ncsc2c1 9645159 ARUGXEVRPPNUCS-UHFFFAOYSA-N 417.512 2.247 0 40 HEAB C[C@@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)Nc1ccc(C(N)=O)cc1 12753115 RSNXEHNVUPDPJD-SNVBAGLBSA-N 415.393 2.110 0 40 HEAB CS(=O)(=O)N1CCC[C@@H]1C(=O)OCc1ccc(C(=O)Nc2ccccc2)cc1 12776838 DSVWJNUJKGYARA-GOSISDBHSA-N 402.472 2.406 0 40 HEAB C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1 12944496 VGLFLJYCOJYWLR-GUOLPTJISA-N 409.471 2.394 0 40 HEAB CS(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 13008650 VAEAAXGAXKQXDY-INIZCTEOSA-N 403.508 2.034 0 40 HEAB COC(=O)c1ccccc1NS(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1 13585760 IEFBECHTYULUNX-UHFFFAOYSA-N 420.468 2.313 0 40 HEAB O=C(NCCCN1CCOCC1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 13633179 SYDOSQYSLVFFMG-UHFFFAOYSA-N 423.395 2.460 0 40 HEAB C[C@@H](NS(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1)c1ccccc1 13728551 NVMRJTUQPRWTMS-CQSZACIVSA-N 422.528 2.429 0 40 HEAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1cnc2ccccn2c1=O 14848350 LYCTVYOOUVPIAL-UHFFFAOYSA-N 415.247 2.134 0 40 HEAB CCn1c(C)cc(C(=O)COC(=O)c2cc(OC)c(OCC(N)=O)c(OC)c2)c1C 16404091 QAVXFOFAUVBXER-UHFFFAOYSA-N 418.446 2.046 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](C)c1ccc(F)cc1 18120891 QBZGAVGIRHVXGK-CQSZACIVSA-N 422.478 2.346 0 40 HEAB CNc1cc(CN(C)S(=O)(=O)c2ccccc2)nc([C@H]2CCCN2C(C)=O)n1 19760698 OKNCZIYAUBGYBO-QGZVFWFLSA-N 403.508 2.022 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 20106657 BVXXOWVODHSTHE-QGZVFWFLSA-N 404.444 2.029 0 40 HEAB Cc1ccc(NS(=O)(=O)c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc1F 21010324 FGPAAOFNUQJVLV-CQSZACIVSA-N 401.485 2.108 0 40 HEAB CC(=O)[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O 22065562 VGUXNOOELCKLSJ-MRXNPFEDSA-N 407.474 2.216 0 40 HEAB in-vitro CCCCN1C(=O)C[C@@H](C(=O)NCCNC(=O)C(C)C)[C@H]1c1ccc(OC)cc1 22702407 VJGUHLSWINUPLG-UYAOXDASSA-N 403.523 2.273 0 40 HEAB CCc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(OC)cc1)N1CCN(C)CC1 22778572 MDJZPSCFKGTYQN-JOCHJYFZSA-N 424.545 2.301 0 40 HEAB COc1cccc([C@@H](NC(=O)Cc2n[nH]c(=O)c3ccccc23)c2nccn2C)c1 29091525 DYRRRJNNFNUFDA-HXUWFJFHSA-N 403.442 2.114 0 40 HEAB CCOc1cc(Br)c(CC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1OCC 32784480 JUMQLRQCOWRSTL-GFCCVEGCSA-N 420.325 2.092 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCC[C@H](C(F)(F)F)C2)cc1 32841758 JDVNQFQTBJUBPF-YPMHNXCESA-N 421.441 2.113 0 40 HEAB C[C@@H]1CN(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C[C@@H](C)O1 32895390 LLNNEDOONQKNFL-ZIAGYGMSSA-N 407.458 2.181 0 40 HEAB COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)N3[C@H](C)CCC[C@H]3C)=C2)c1 35828512 DQABJUCWHXAAME-ZIAGYGMSSA-N 421.519 2.357 0 40 HEAB COC(=O)c1ccc(NC(=O)N2CCN(Cc3nnc4n3CCCCC4)CC2)cc1 48008640 YCEAPCFPPBEZAO-UHFFFAOYSA-N 412.494 2.141 0 40 HEAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)N2CCCC2)c(=O)c1CCO 67301185 YXLFTQBJCONZQH-UHFFFAOYSA-N 409.408 2.395 0 40 HEAB O=C([C@@H]1Cc2ccccc2O1)N(CCN1CCCS1(=O)=O)c1cccc(F)c1 72309968 CVOPYFAUOVXMMK-IBGZPJMESA-N 404.463 2.198 0 40 HEAB O=C(CCc1ccc(F)cc1)N1CCC[C@H](c2cc(C(=O)N3CCOCC3)[nH]n2)C1 72380718 UVHFPERROSBADC-KRWDZBQOSA-N 414.481 2.360 0 40 HEAB COCCNC(=O)c1cn(-c2cc(OC)c(OC)c(OC)c2)c(=O)c2ccccc12 72401729 QYPNZYKWMXEECR-UHFFFAOYSA-N 412.442 2.393 0 40 HEAB C[C@@](O)(CNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2 77184713 WTDPIFYWQCXHQH-GOSISDBHSA-N 410.348 2.397 0 40 HEAB Cc1cc(NC(=O)c2cccc(Nc3ncccn3)c2)n([C@@H]2CCS(=O)(=O)C2)n1 95480947 ZMMJTVIEPPHKPI-MRXNPFEDSA-N 412.475 2.337 0 40 HEAB O=C(NCC1CCOCC1)c1ccc2ccc(N3CCN(c4ncccn4)CC3)n2c1 96267421 LIZUUYOLMDOQBJ-UHFFFAOYSA-N 420.517 2.212 0 40 HEAB CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNS(=O)(=O)N(C)C)CC1 100688357 WHJXKHGEJZUPSY-BETUJISGSA-N 410.565 2.326 0 40 HEAB CNC(=O)c1nn(-c2ccc(OC)cc2)s/c1=N\C(=S)NC1CCCCC1 101383102 MHLYTMUSOGMAKE-FXBPSFAMSA-N 405.549 2.410 0 40 HEAB CCOC(=O)/C=C1/SCC(=O)N1CCN1c2cccc3cccc(c23)S1(=O)=O 105340378 IKNAWDPIGCQQDH-GZTJUZNOSA-N 418.496 2.328 0 40 HEAB COc1ccc(N([C@@H](C)C(=O)NCCc2ccccc2)S(C)(=O)=O)cc1OC 220224586 OCYHTWBWRYCUTK-HNNXBMFYSA-N 406.504 2.217 0 40 HEAB CC[C@@H](C(=O)NCCOc1cccc(OC)c1)N(c1ccccc1)S(C)(=O)=O 224298464 BSHOLMMFVCUFAL-IBGZPJMESA-N 406.504 2.435 0 40 HEAB C[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1nnc2ccc(-c3cccs3)nn12 238965724 YYAGBBDLNDPISV-NSHDSACASA-N 402.480 2.382 0 40 HEAB CNC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2cccc(-c3ccc(N)nc3)n2)C1 257328816 XHFOCNHDVRSTAM-QHCPKHFHSA-N 416.485 2.041 0 40 HEAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1nnn(CC(C)C)n1 408623127 QXKWGXBZPMPSRP-UHFFFAOYSA-N 403.295 2.771 0 40 HEAB Cc1ccc(NC(SCC(=O)N2CCCC2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409377859 LQVUIBKVLAHZLA-UHFFFAOYSA-N 416.503 2.025 0 40 HEAB COc1cc(C(=O)N2CCC[C@@H]2c2nc3ccccc3n2C)ccc1OCC(N)=O 585139633 NKBZGEAOSOQPHA-QGZVFWFLSA-N 408.458 2.423 0 40 HEAB FC(F)(F)c1nnc2ccc(NC3CCN(c4ncnc5c4CCCC5)CC3)nn12 585149414 QJTYINHEWLZVQU-UHFFFAOYSA-N 418.427 2.893 0 40 HEAB Cc1ocnc1C(=O)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643556950 RSMCGEXXYZGFJE-JOCHJYFZSA-N 413.474 2.116 0 40 HEAB Cc1cc(F)ccc1-n1cc(C(=O)NCc2ccccc2N2CCN(C)CC2)nn1 1116431306 WGCNTKNBELIEJC-UHFFFAOYSA-N 408.481 2.397 0 40 HEAB CC/C(NCc1ccc2c(c1)OCO2)=C1/C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O 1271418 MYBXTHPDKLSWDR-KNTRCKAVSA-N 423.425 2.461 0 40 HEAB Cn1nc(C(F)(F)F)c(Br)c1-c1nc2c3cnn(C)c3ncn2n1 2803385 MDKAUDSFDPIJAK-UHFFFAOYSA-N 401.150 2.193 0 40 HEAB COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1 3024872 QAWDMNGNXNSYIO-UHFFFAOYSA-N 424.450 2.116 0 40 HEAB O=C(c1ccccc1)N1CCN(C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)CC1 3356547 HHFPOVWDUQGADM-UHFFFAOYSA-N 408.426 2.281 0 40 HEAB CCOC(=O)[C@H](NC(=O)CCC(=O)Nc1ccc(OC)cc1)[C@@H](O)c1ccccc1 4025201 OESYMCJDWRYTRL-RTWAWAEBSA-N 414.458 2.195 0 40 HEAB biogenic COc1cccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)c1 4472836 FHKZGJRODFJZBQ-DOKOSKEHSA-N 413.470 2.477 0 40 HEAB COc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 5575774 MONLTSXWCAJCLL-UHFFFAOYSA-N 400.460 2.352 0 40 HEAB C[C@H]1C[C@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)C1 6309081 DRJHJVABQZYSHW-IRXDYDNUSA-N 409.534 2.154 0 40 HEAB COc1cc(CNn2nnnc2N)cc(Br)c1OCc1ccccc1 7602421 RFVNFKKEYLKLOO-UHFFFAOYSA-N 405.256 2.349 0 40 HEAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 7785359 VOQKQOBTLBGGIH-UHFFFAOYSA-N 402.432 2.288 0 40 HEAB Cn1c(SCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)nnc1C1CC1 8130666 CIONBRXCOSTXFE-UHFFFAOYSA-N 406.533 2.380 0 40 HEAB COc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)ccc1OCC(N)=O 8496578 QSAGAZUYQPKWAY-UHFFFAOYSA-N 415.475 2.233 0 40 HEAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NCc3ccco3)cc1O2 9050833 ZKYWTXVTUQENAT-UHFFFAOYSA-N 412.442 2.321 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCCc2ccc(OC)cc2)cc1C 9094920 SODUKUCHHUNRFO-MRXNPFEDSA-N 420.531 2.428 0 40 HEAB Cc1cc(C)c2nc(NC(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)sc2c1 9378026 NTKVHQISAVHMLU-GFCCVEGCSA-N 420.516 2.017 0 40 HEAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccccc3C(=O)NC3CC3)C2=O)cc1 11610302 UKAZTACFZSDKAG-HSZRJFAPSA-N 420.469 2.293 0 40 HEAB O=C(Nc1nnc(-c2ccno2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 12234401 BXXVECGYLKNMQJ-UHFFFAOYSA-N 403.420 2.152 0 40 HEAB NC(=O)Cn1c(SCC(=O)N2CCc3sccc3C2)nnc1-c1cccs1 12764009 QASSAHRJCQTDNC-UHFFFAOYSA-N 419.557 2.230 0 40 HEAB C[C@H]1Oc2ccccc2N(CCC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O 12909879 PHOZERMOSLPIJK-OAHLLOKOSA-N 413.499 2.237 0 40 HEAB COc1cc(C)ccc1OCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 12913254 QCPHTFSMVBGBHA-UHFFFAOYSA-N 407.488 2.482 0 40 HEAB NC(=O)c1ccc(CN(C2CC2)S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 12981072 VRWDZKYPIVZERY-UHFFFAOYSA-N 402.472 2.300 0 40 HEAB O=C(Nc1nc(S(=O)(=O)Cc2ccccc2)ns1)c1ccc2c(c1)OCO2 13008759 POPYJWMFMGLVBK-UHFFFAOYSA-N 403.441 2.493 0 40 HEAB Cc1nnc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)s1 13573094 XVLHDWSWMIOVDE-NWDGAFQWSA-N 421.573 2.084 0 40 HEAB CC[C@@]1(c2ccc(NC(=O)C(=O)NCc3ccc(OC)cc3)cc2)CCC(=O)NC1=O 13691932 BTXVLDCHZJJSNG-QHCPKHFHSA-N 423.469 2.035 0 40 HEAB C[C@@H](C(=O)N1CCCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 14118198 LTIPFNPCBFVUBG-SFHVURJKSA-N 419.591 2.273 0 40 HEAB CCS(=O)(=O)N1CCNC(=O)[C@H](Cc2ccccc2-c2ccc(OC)cc2)C1 19520387 CDMWPJVSFUMZGB-GOSISDBHSA-N 402.516 2.302 0 40 HEAB Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(C/C=C/c4ccccc4)CC3)ccc21 19936639 CZFXPUWKGLDAER-VMPITWQZSA-N 413.499 2.151 0 40 HEAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccncc2)N1CCN1CCOCC1 20308130 YJAAHKFDCOFFTP-LJQANCHMSA-N 409.417 2.205 0 40 HEAB COc1ccc(CNC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1OC 20491123 WLGKJCMXTARLIZ-UHFFFAOYSA-N 412.895 2.440 0 40 HEAB COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)N3[C@@H](C)CCC[C@H]3C)=C2)c1 20569795 DQABJUCWHXAAME-OKILXGFUSA-N 421.519 2.357 0 40 HEAB Cc1cc(N2CCN(C(=O)c3ccccc3S(C)(=O)=O)CC2)nc(C(C)C)n1 23700641 CYVYMFVOCXHSDK-UHFFFAOYSA-N 402.520 2.274 0 40 HEAB O=C(CCc1c[nH]c2ccccc12)N1CCN(c2nnnn2-c2ccccc2)CC1 24774215 MFJMZKYARHHBEN-UHFFFAOYSA-N 401.474 2.425 0 40 HEAB C[C@@H](C(=O)NC(=O)NC1CCCC1)N1CCN(C(=O)C(C)(C)c2ccccc2)CC1 29695108 HZLIOYWIVTWATH-KRWDZBQOSA-N 414.550 2.265 0 40 HEAB CN1CCc2c(c(N3CCOCC3)nc3sc(C(=O)N4CCCCC4)c(N)c23)C1 31807903 OYYKIPSHPPQZPW-UHFFFAOYSA-N 415.563 2.329 0 40 HEAB COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1cccc(-c2nnnn2C2CC2)c1 32833848 LGKPQZPTFMNDCO-UHFFFAOYSA-N 417.447 2.472 0 40 HEAB CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1Cl 33047737 FEKWRDDGEHWGDQ-SNVBAGLBSA-N 416.746 2.300 0 40 HEAB C[C@@H]1CCCN(CCCNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)C1 49761087 PCOOBYJTYFWJEU-OAHLLOKOSA-N 401.960 2.199 0 40 HEAB CCNC(=O)c1nsc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1N 62006770 DSTXAYILOWSSQS-UHFFFAOYSA-N 407.927 2.399 0 40 HEAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1CC(O)=Nc2c1c(=O)[nH]n2C(C)C 71279969 APWBTURFBGMWTD-QWHCGFSZSA-N 407.496 2.054 0 40 HEAB CN(CCOc1ccc(Br)cc1)C(=O)CN1CCC[C@H](CC(=O)O)C1 95428075 YMRPBWYOVRGVMI-CQSZACIVSA-N 413.312 2.473 0 40 HEAB CC(C)C(=O)N1CCCC[C@@H]1C(=O)Nc1cccc(CCN2CCN(C)CC2)c1 95457792 CKCOELGJKFFRSR-OAQYLSRUSA-N 400.567 2.452 0 40 HEAB COc1ccnc2c(NC(=O)CN3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)cccc12 100466666 UETAZHOWMUFROH-NMERNMGHSA-N 403.438 2.235 0 40 HEAB CCOc1ccc(NC(=O)N2CCN(c3cnnc(N4CCOCC4)c3)CC2)cc1 224331765 BXSKJIWGJNIIQF-UHFFFAOYSA-N 412.494 2.066 0 40 HEAB COc1ccccc1CN1CCC(O)(c2csc(CN3CCOCC3)n2)CC1 225468061 YTYBVGNKZXLJOJ-UHFFFAOYSA-N 403.548 2.468 0 40 HEAB biogenic,in-vitro Cn1nc2cc(Br)ccc2c1C(=O)N1CC[C@@H](N2C(=O)CSC2=O)C1 225704483 DJJFKCWURWPAPU-SNVBAGLBSA-N 423.292 2.246 0 40 HEAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1C1CCN(C(=O)Cn2cccn2)CC1 257224684 FCWIKGLYPAABAA-UHFFFAOYSA-N 406.490 2.285 0 40 HEAB COc1ccccc1CC(=O)N1CC[C@@H](c2nc(C)c(CC(=O)NC3CC3)c(C)n2)C1 257266022 MBHBWGZFPNHZFC-GOSISDBHSA-N 422.529 2.482 0 40 HEAB CC(C)[C@H](C(=O)OCC(=O)N[C@@H](C)c1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408672485 ZKQXQSVOQDGIKH-ULJRTVLZSA-N 424.497 2.239 0 40 HEAB Cn1c(CCCC(=O)NC[C@@]2(O)CCCN(c3ccccn3)C2)nc2ccccc21 2037880091 XMVCTOFXVIWAKV-QHCPKHFHSA-N 407.518 2.439 0 40 HEAB CCC(CC)NC(=O)[C@H]1C[C@@]2(CO1)CN(Cc1ncc(C(F)(F)F)[nH]1)CCO2 2056226049 IQZBHGKFWLATTG-DYVFJYSZSA-N 404.433 2.093 0 40 HEAB O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)NCc1ccc2c(c1)OCO2 2653396 GDYXIPLLWGVXHH-UHFFFAOYSA-N 405.336 2.404 0 40 HEAB COC(=O)C1=NN(c2cccc(Cl)c2)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12 5023829 OIXQBWWUZLQPJW-WBVHZDCISA-N 413.817 2.256 0 40 HEAB Cc1c(C(=O)O[C@@H](C)C(=O)NCc2ccco2)sc2nc3n(c(=O)c12)CCC3 5246773 NUAYWGYHTVEZOI-NSHDSACASA-N 401.444 2.167 0 40 HEAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccc(=O)n(C)n3)c2)c1 6623505 HXNZJVSMIGWQRG-UHFFFAOYSA-N 412.471 2.450 0 40 HEAB CCc1c(C)nc(-n2nc(C)cc2NC(=O)c2cc(=O)c3ccccc3o2)[nH]c1=O 7422295 WRODSNHZQWBUHL-UHFFFAOYSA-N 405.414 2.494 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc(C)cc2)cc1 7940024 BVRLKWOCUHROMT-UHFFFAOYSA-N 418.471 2.299 0 40 HEAB COc1ccc(CCNC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)c3ccccc32)cc1OC 9034129 ZZMNXGUTEAPNEO-HTAPYJJXSA-N 424.453 2.223 0 40 HEAB biogenic O=S1(=O)CC[C@H](n2nc(-c3ccco3)cc2NS(=O)(=O)c2ccccc2)C1 11795951 IBZPQLIWLLANJM-ZDUSSCGKSA-N 407.473 2.304 0 40 HEAB O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(N2CCCS2(=O)=O)cc1 12252406 CRIOLOOTZKFPIT-UHFFFAOYSA-N 412.471 2.034 0 40 HEAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)NCCN1C(=O)CSC1=O 12569534 YSXQNDIRPNBAHO-UHFFFAOYSA-N 418.544 2.287 0 40 HEAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)NCc2ccc3c(c2)OCO3)cc1Cl 12643659 QXHYUZLOVADPDI-NDEPHWFRSA-N 422.890 2.381 0 40 HEAB O=S(=O)(NCc1ccc(N2CCOCC2)nc1)c1ccc(OC(F)(F)F)cc1 12768237 OZYIHGGQVBRXDO-UHFFFAOYSA-N 417.409 2.295 0 40 HEAB O=C1CN(C(=O)CSc2ccc3c(c2)OCCCO3)C2(CCCCC2)C(=O)N1 12903056 KBLGUCDIKKMKPH-UHFFFAOYSA-N 404.488 2.128 0 40 HEAB C[C@@H](NC(=O)CSc1nnc(C2CC2)n1C1CC1)c1ccc(S(N)(=O)=O)cc1 14161176 VIINCQBBDRIRQL-LLVKDONJSA-N 421.548 2.107 0 40 HEAB O=C(Nc1cc2c(cc1Br)OCCO2)c1cccc(-n2cnnn2)c1 16008925 QWEJDNXUDNHLIZ-UHFFFAOYSA-N 402.208 2.448 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)Nc1cccc(NC(C)=O)c1 16291365 QQWLXZHXZXOZMD-UHFFFAOYSA-N 405.476 2.221 0 40 HEAB CCN1CCC(n2nccc2NC(=O)c2cccc3c2C(=O)N(CCOC)C3)CC1 19527062 NUWBAYXGOURODM-UHFFFAOYSA-N 411.506 2.394 0 40 HEAB O=C(N[C@@H]1Cc2ccc(S(=O)(=O)NCCCn3cccn3)cc2C1)c1ccccc1 19749588 JOPKVIAIAZMZDT-HXUWFJFHSA-N 424.526 2.149 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc2c(c1)OCO2)C(=O)OC 20763571 OILDWJOAASVCNK-JLBUNGTFSA-N 414.462 2.383 0 40 HEAB biogenic CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)Cn1nnc2ccccc2c1=O 21708139 KBXDSNURACUXDG-UHFFFAOYSA-N 420.256 2.195 0 40 HEAB CNS(=O)(=O)c1cc(-c2cc(C(=O)NCc3ccc(C)cc3)n[nH]2)ccc1OC 21806242 COQHYCLMUATZEU-UHFFFAOYSA-N 414.487 2.232 0 40 HEAB COc1cccc([C@@H](c2sc3ncnn3c2O)N2CCC3(CC2)OCCO3)c1 22609849 KYDIKEKJHNVPGP-HNNXBMFYSA-N 402.476 2.433 0 40 HEAB O=C(c1ccc(Cn2cncn2)cc1)N1CCN(Cc2ccc3c(c2)OCCO3)CC1 23240620 DPNSVGIMDFZHNA-UHFFFAOYSA-N 419.485 2.056 0 40 HEAB O=C(CN1CCN(C[C@@H](O)Cn2c3ccccc3c3ccccc32)CC1)N1CCCC1 25127791 WOXLLCKIALUWKF-HXUWFJFHSA-N 420.557 2.395 0 40 HEAB COCCNS(=O)(=O)c1ccc(C)c(C(=O)N[C@H]2CCOc3ccccc32)c1 25179170 YSODFOAMMJNTJV-SFHVURJKSA-N 404.488 2.173 0 40 HEAB COc1cccc([C@@]2(C)NC(=O)N(NC(=O)CN3CCCc4cc(C)ccc43)C2=O)c1 32836161 BVJLOUBOPYUEAT-HSZRJFAPSA-N 422.485 2.255 0 40 HEAB COC(=O)c1ccc(Cl)cc1NS(=O)(=O)CCN1C(=O)c2ccccc2C1=O 36392217 BLKIXCGSKMSCJN-UHFFFAOYSA-N 422.846 2.165 0 40 HEAB COC(=O)[C@@H](CCSC)NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(OC)cc1 36593745 WLRZVXYQBBVFJD-SJLPKXTDSA-N 418.519 2.370 0 40 HEAB biogenic O=C(c1cccc(Cl)c1)N1CCN(S(=O)(=O)c2cnn(C(F)F)c2)CC1 36614806 GGFAGYVTJKQWNO-UHFFFAOYSA-N 404.826 2.078 0 40 HEAB O=C(Cn1cnc2c(nnn2Cc2cccc(F)c2)c1=O)Nc1ccc(F)cc1F 40478201 MDTIFNYKYWALGN-UHFFFAOYSA-N 414.347 2.092 0 40 HEAB C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1)C(=O)NC1CCCC1 48302217 DXWWVGWABOKWAW-STQMWFEESA-N 422.323 2.366 0 40 HEAB CS(=O)(=O)/N=C(\O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 52741273 WZSXPQMNPGIHAJ-UHFFFAOYSA-N 415.320 2.310 0 40 HEAB Cc1ccc(NC(=O)Cn2c(=O)n(C)c(=O)c3sccc32)c(Br)c1 57426486 OEZMTRVDKMECPW-UHFFFAOYSA-N 408.277 2.471 0 40 HEAB CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@@H](O)c2ccc(C(F)(F)F)cc2)c1 70640246 ZFPYBUUZOVXKBY-MRXNPFEDSA-N 409.364 2.452 0 40 HEAB CCC(CC)C(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3nccn3C)[C@@H]2CO)cc1 72321482 SBVIXKQYZIYFJS-WIYYLYMNSA-N 414.506 2.256 0 40 HEAB biogenic,in-vitro Cc1cnc(-c2nc(N[C@H]3CCS(=O)(=O)C3)ncc2-c2onc(C)c2C)cn1 72337655 WATPXTIXIRUEMA-ZDUSSCGKSA-N 400.464 2.113 0 40 HEAB O=C1NC2(CCN(C(=O)Nc3ccccc3)CC2)[C@@H]2CN(Cc3cccnc3)C[C@H]12 96262201 DOGDEINNIUALCK-VQTJNVASSA-N 405.502 2.326 0 40 HEAB COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@]2(CC(=O)O)C(=O)O)cc1OC 96318842 MAGNECABSRZVDU-SJCJKPOMSA-N 411.457 2.237 0 40 HEAB Cc1c(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)C2)cnn1C 101589299 MZEOJVDDSJQPHY-XBKGKQEASA-N 408.568 2.070 0 40 HEAB COc1cccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1 102081054 FHKZGJRODFJZBQ-ZESOOZHZSA-N 413.470 2.477 0 40 HEAB C[C@H](NC(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222739869 SMALMCOTNNYYQK-IFXJQAMLSA-N 404.488 2.268 0 40 HEAB CC[C@H](Oc1ccccc1)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224263513 ATZCYJMHSQJUAB-IBGZPJMESA-N 406.504 2.290 0 40 HEAB COC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 224804339 BWDXSXBKWKCLGI-UHFFFAOYSA-N 409.460 2.389 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)NCCCN2c3ccccc3C[C@@H]2C)s1 225101763 PKMKLDFQSPKLAN-LBPRGKRZSA-N 409.537 2.006 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)Cn2ccnc2C)CC1 257341423 ZKFVXEBMRSORAR-MQSCRBSSSA-N 412.534 2.028 0 40 HEAB COc1ccc(N2C[C@H]3C[C@@]3(C(=O)Nc3ccc(OC)c(OC)c3)S2(=O)=O)cc1 260828916 FKTNYSLKYLWHOW-ZUOKHONESA-N 418.471 2.260 0 40 HEAB C[C@H]1CN(C(=O)c2c[nH]nc2[C@@H]2CCN(C(=O)Cc3ccc(F)cc3)C2)C[C@@H](C)O1 409412806 JDFHYXHPLZVVHQ-HLLBOEOZSA-N 414.481 2.357 0 40 HEAB Cc1cnc(CNC(=O)[C@H]2CN(Cc3sc(C)nc3C)CC23CCOCC3)nc1 585102000 VENZNOJSDYIOBA-QGZVFWFLSA-N 415.563 2.403 0 40 HEAB Cc1ccccc1NC(=O)C1(N(CC(C)C)C(=O)Cn2nnnc2N)CCCCC1 974348 YPWWKQGVSQJNTQ-UHFFFAOYSA-N 413.526 2.390 0 40 HEAB O=C(COc1ccc2ccc(=O)oc2c1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 2138973 RAVDWUJYQNJZLJ-SFHVURJKSA-N 406.394 2.465 0 40 HEAB biogenic C[C@H]1CCC[C@H](C)N1C(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 3007663 CPYGTEBLIOFJQD-IRXDYDNUSA-N 411.502 2.472 0 40 HEAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)NCc1ccccc1 4045773 YDFNCVPEBZBHFU-BTYIYWSLSA-N 410.426 2.180 0 40 HEAB biogenic CCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3cc(OC)ccc3OC)n12 4250182 HMMRRBRTXCLOKM-UHFFFAOYSA-N 403.464 2.118 0 40 HEAB COc1ccccc1CNC(=O)c1nnn(CC(=O)Nc2cc(C)ccc2C)c1N 6999514 PCYLQUMBHNWYEN-UHFFFAOYSA-N 408.462 2.054 0 40 HEAB CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC4(CC3)OCCO4)C2=O)cc1 9288799 RQHKLVQPABFYRT-GOSISDBHSA-N 416.474 2.114 0 40 HEAB CCOC(=O)c1cccc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4cc(C)on4)C[C@]34C=C[C@H]2O4)c1 9304650 BHVPIWQSEUYNDZ-UVLLPENVSA-N 423.425 2.085 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1cccc(OC)c1 9354871 HAVMUTBUJTZUNH-WPNIOXTASA-N 424.478 2.400 0 40 HEAB CS(=O)(=O)c1cccnc1C1CCN(C(=O)C[C@H]2NC(=O)c3ccccc32)CC1 12144060 MIOZMDJIHAASPZ-QGZVFWFLSA-N 413.499 2.066 0 40 HEAB CC(=O)N[C@H]1[C@H](Oc2ccc(Cl)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@@H]1O 12899469 BFFNHRCFURHDBR-VEAXJEOVSA-N 409.822 2.017 0 40 HEAB biogenic COC(=O)[C@@H]1CCCN1C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 12919563 WFHBVUWWWKTXIU-SFHVURJKSA-N 402.472 2.289 0 40 HEAB Cc1nc(C)n(CCNC(=O)C2CCC3(CC2)CN(C)C(=O)c2ccccc2O3)n1 19286028 KOOZJDYXVPNWKS-UHFFFAOYSA-N 411.506 2.105 0 40 HEAB CNc1nc(C2CCN(C(=O)c3cc(C4CC4)on3)CC2)nc2c1CCN(C(C)=O)C2 19710937 WGZKJHPCJYTKMM-UHFFFAOYSA-N 424.505 2.308 0 40 HEAB COc1cccc(CNc2nc(Cn3nc(OC)c4ccccc4c3=O)cc(=O)[nH]2)c1 19717531 QCBMYRXBLZDNPO-UHFFFAOYSA-N 419.441 2.157 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(F)ccc2F)cc1OC 20013100 ASGYOJXZKXFGMU-UHFFFAOYSA-N 400.403 2.241 0 40 HEAB CN1CCN([C@H](CNC(=O)C(=O)NCCC2=CCCCC2)c2ccc(F)cc2)CC1 22795833 ZLBKTRNRCVAXTD-OAQYLSRUSA-N 416.541 2.237 0 40 HEAB COc1ccc(-c2nnc(CN3C(=O)N[C@](C)(c4ccc5c(c4)OCO5)C3=O)o2)cc1 23934820 ONFIFKXCJHRDTJ-OAQYLSRUSA-N 422.397 2.441 0 40 HEAB CC(C)(C)OC(=O)N1CCC(C(=O)NCc2cccc(NS(C)(=O)=O)c2)CC1 25239005 LLWVKWAAHGNRNC-UHFFFAOYSA-N 411.524 2.321 0 40 HEAB Cc1cc(C)cc(C(=O)NCC(=O)N[C@H](C)c2cccc(NS(C)(=O)=O)c2)c1 32921902 VILFKGXYKMCNQJ-OAHLLOKOSA-N 403.504 2.282 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1C 35436225 KFDGLXCKAGUTPT-UHFFFAOYSA-N 405.495 2.388 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(C)ccc2O1 38834623 USAPBGMMMAONRH-GOSISDBHSA-N 418.471 2.337 0 40 HEAB COC(=O)C1(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)o2)CCC(C)CC1 40145937 VIZBPNGKEUDTCR-UHFFFAOYSA-N 412.508 2.306 0 40 HEAB COC(=O)C1CCN(C(=O)CN2CCN(Cc3ccc(C(C)C)cc3)CC2)CC1 40162289 WYUQPOLRWPVRRN-UHFFFAOYSA-N 401.551 2.339 0 40 HEAB O=C(NCC(=O)N1CCC[C@@H]1c1nnc2n1CCCCC2)NCc1ccc(F)cc1 46352985 BDDISTMUSPQDSZ-QGZVFWFLSA-N 414.485 2.307 0 40 HEAB O=c1n(Cc2ccc(Cl)cc2)nc2ccc(S(=O)(=O)N3CCCCC3)cn12 49407911 BUELRCCEIADZMB-UHFFFAOYSA-N 406.895 2.372 0 40 HEAB Cc1ccc2c(c1)C(=O)C[C@]1(CCC(=O)N([C@@H](C)C(=O)NC[C@@H]3CCCO3)CC1)O2 72328067 GTZFMRUGBFMQEJ-HKARXFIJSA-N 414.502 2.395 0 40 HEAB COc1ccccc1OCCc1cc([C@H]2CCN(C(=O)c3ccc(=O)n(C)c3)C2)n[nH]1 72371645 RHPKFTAXNXDPRW-INIZCTEOSA-N 422.485 2.368 0 40 HEAB COCC(=O)N1CCC[C@@H]1c1nc(C)c2c(n1)N(Cc1cccc(OC)c1)C(=O)C2 72371899 AMZBVCFOHUQZPC-GOSISDBHSA-N 410.474 2.193 0 40 HEAB Cc1cc(C)nc(N2CCC[C@@H](C(=O)N3CCN(CCc4ccccn4)CC3)C2)n1 79495488 MNJMJQWJZMGBRM-HXUWFJFHSA-N 408.550 2.092 0 40 HEAB C[C@@H]1C[C@@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CCC1=O 95446998 UMGTUUAOFAXXGY-OLZOCXBDSA-N 414.911 2.305 0 40 HEAB NS(=O)(=O)c1ccc(-c2nc(-c3cccc(CN4CCOCC4)c3)no2)cc1F 95945689 HLYNJUMHZKRNBN-UHFFFAOYSA-N 418.450 2.022 0 40 HEAB CN1CCOc2ccc(NS(=O)(=O)C[C@@]34CC[C@@H](CC3=O)C4(C)C)cc2C1=O 96098406 LBUIZCIPNXANHK-RBZFPXEDSA-N 406.504 2.288 0 40 HEAB CCN1CC[C@]2(CN(c3ncccn3)CC23CCN(Cc2ccccn2)CC3)C1=O 97952897 KATMOPPWBVBNTD-QHCPKHFHSA-N 406.534 2.213 0 40 HEAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1 104748122 JWFWVPODMHJUPB-JTDSTZFVSA-N 411.543 2.073 0 40 HEAB O=C(c1ccccc1)[C@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@H]2CCCN21 138737440 AAKGTZXZVGGWGH-UMSONDCASA-N 418.449 2.293 0 40 HEAB CC(C)c1ccccc1OCCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O 223763401 BFXCRSOLXLBOLO-UHFFFAOYSA-N 402.472 2.150 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCCOc1ccc(C)c(C)c1)O2 224485266 GECWYKCBWNMCRD-FQEVSTJZSA-N 418.515 2.334 0 40 HEAB CN(c1ccc(OCC(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1)S(C)(=O)=O 225069012 VKWCAVISJBHADT-UHFFFAOYSA-N 421.500 2.013 0 40 HEAB COc1cccc(CC(=O)N2CC[C@@H](c3nc(C)c(CC(=O)NC4CC4)c(C)n3)C2)c1 257260977 LFHQPKKLDDJWRI-GOSISDBHSA-N 422.529 2.482 0 40 HEAB COc1cc(-c2cc(-c3cc4c(cc3C)n(C)c(=O)n4C)nn2CCO)ccc1O 257267576 MHXQLHYUBOXASA-UHFFFAOYSA-N 408.458 2.422 0 40 HEAB CC[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(C)cc1)S(C)(=O)=O 260897661 JTMDVQMNXCSLJK-ZWKOTPCHSA-N 418.515 2.496 0 40 HEAB CC[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(F)cc1)S(C)(=O)=O 260903843 QMKPLFRGUITPFM-IRXDYDNUSA-N 422.478 2.327 0 40 HEAB COc1cc(C(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc(OC)c1OC 409022692 PLMOPWQIMHUZIM-UHFFFAOYSA-N 413.474 2.276 0 40 HEAB NC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 409234416 WKYQZSDRLJEVQA-CQSZACIVSA-N 421.906 2.478 0 40 HEAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(N3CCOCC3)o2)C1=O 409246203 GJTNPUQCVQQPDU-QGOAFFKASA-N 424.457 2.210 0 40 HEAB O=C(Cn1cc(C(=O)N2CCO[C@]3(CCc4ccccc43)C2)cn1)NC1CCCC1 511009011 BKSQTFFYONQZSH-HSZRJFAPSA-N 408.502 2.256 0 40 HEAB Cc1ccc(CNC(=O)C2CCN(C(=O)[C@H](c3cncn3C)N(C)C)CC2)cc1F 538312782 JBFDGASJPSCSOT-FQEVSTJZSA-N 415.513 2.025 0 40 HEAB O=C(CNC(=O)NCc1ccco1)N[C@@H]1CCN(c2ccc(C(F)(F)F)cc2)C1=O 603703323 GNBXKCVRPCGCKX-OAHLLOKOSA-N 424.379 2.019 0 40 HEAB COc1ccccc1Nc1nc(O)c2c(n1)N[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]21 618256272 HATKPKANAKVSJG-GOEBONIOSA-N 403.398 2.386 0 40 HEAB CCCN1CCN(C(=O)CNC(C)=O)[C@H](Cc2cccc(-c3ccccc3)c2)C1=O 1848351797 IMHYNMLIHAXWOX-JOCHJYFZSA-N 407.514 2.482 0 40 HEAB COc1ccc(CNC(=O)NCC2(N3CCSCC3)CCOCC2)cc1OC 1888869790 SMAOKDWWIUEWNH-UHFFFAOYSA-N 409.552 2.101 0 40 HEAB Cc1cc(S(=O)(=O)N(Cc2ccccn2)Cc2ccco2)ccc1-n1cnnn1 934256 HNJIEAUTFPUSSN-UHFFFAOYSA-N 410.459 2.350 0 40 HEAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1ccccc1 2308655 SVMYQPSHAOSWMI-GTVARFKMSA-N 406.463 2.114 0 40 HEAB Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2c1nc1n2CCN1Cc1ccccc1 3015551 WXELCAWXDWCYPO-UHFFFAOYSA-N 405.433 2.104 0 40 HEAB CCc1ccc2[nH]c(=O)c(CN(CCCO)C(=S)NC[C@H]3CCCO3)cc2c1 4131998 ZXTSATYVCDFMSU-GOSISDBHSA-N 403.548 2.328 0 40 HEAB O=C(Nc1cccc(-c2csc(NC(=O)C3=COCCO3)n2)c1)C1=COCCO1 4275457 PREDAVVPTRWADR-UHFFFAOYSA-N 415.427 2.464 0 40 HEAB CC(C)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1 4785936 CWJLIVGOXHLEHJ-UHFFFAOYSA-N 420.311 2.312 0 40 HEAB biogenic C[C@H](CCc1ccccc1)NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 4937992 JJZLPBKVCSUXMN-OAHLLOKOSA-N 404.488 2.319 0 40 HEAB C[C@@H](OC(=O)c1csc2c1CCCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1 5968364 QXIFBZANFRQUOK-LLVKDONJSA-N 408.501 2.458 0 40 HEAB CC(C)c1ccccc1NC(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O 6540279 QWRSAUDZXIJWQQ-UHFFFAOYSA-N 403.504 2.395 0 40 HEAB CCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nc2cc(S(N)(=O)=O)ccc21 8135864 DXXNJANAINACDZ-JSGCOSHPSA-N 410.565 2.491 0 40 HEAB COc1cccc(-n2nnc3c(N4CCN(C(=O)c5ccccc5)CC4)ncnc32)c1 9850659 GJKKPPRVWAXYLT-UHFFFAOYSA-N 415.457 2.182 0 40 HEAB CCCCN(C(=O)c1ccc2c(c1)OCCO2)c1c(N)n(CCCC)c(=O)[nH]c1=O 13010090 BHXPKTDOGKZZLW-UHFFFAOYSA-N 416.478 2.137 0 40 HEAB C[C@H]1Oc2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc2NC1=O 13121329 QCARYYOPDOJBBH-CHWSQXEVSA-N 423.425 2.169 0 40 HEAB CC(C)COc1ccc(C(=O)OCC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)cc1 13155960 JRODDYJULCRYKW-IBGZPJMESA-N 412.442 2.158 0 40 HEAB CC(C)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1 14939366 NGHIUXYSSFTXCR-UHFFFAOYSA-N 411.543 2.215 0 40 HEAB COc1ccc(OC)c(C(=O)N2CCN(Cc3cc(-c4ccncc4)nn3C)CC2)c1 19289061 MHIXWYKSHIXSDI-UHFFFAOYSA-N 421.501 2.457 0 40 HEAB CO[C@H]1CCC[C@@H](C(=O)N2CCC(c3nc4c(c(=O)[nH]3)CCN(C(C)C)C4)CC2)C1 19448451 SERCAHXESFRVQW-MSOLQXFVSA-N 416.566 2.448 0 40 HEAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCN(C(=O)c3ccc(=O)n(C)n3)C2)n1 19695024 MCNQNMDTFNJRJB-OAHLLOKOSA-N 422.464 2.072 0 40 HEAB CCOc1ccc([C@@H]2CCCN2C(=O)c2cc(C)nc3c2c(=O)[nH]c(=O)n3C)cc1 19716260 IPTMCPHCKSTBKN-KRWDZBQOSA-N 408.458 2.306 0 40 HEAB COc1ccc2c(cc(C(=O)N3CC[C@H](c4ncc(C(N)=O)c(C)n4)C3)n2C)c1OC 19757884 ZPPUKUMPHRGRAJ-ZDUSSCGKSA-N 423.473 2.023 0 40 HEAB COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1 19930484 DTCNLPCXTHHWDM-UHFFFAOYSA-N 402.516 2.427 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 20245082 DEEWXDWCEPKOBM-UHFFFAOYSA-N 423.466 2.254 0 40 HEAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@@H]1c1ccc(OC)cc1 20636759 UZWLBXWFISULRZ-VQTJNVASSA-N 407.470 2.460 0 40 HEAB Cc1ccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)no2)cc1F 21787822 PKIUOVPQVVGLNA-UHFFFAOYSA-N 403.435 2.409 0 40 HEAB O=C(c1ccccc1COc1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 23990027 CGOBARYENUOTDM-LJQANCHMSA-N 414.527 2.211 0 40 HEAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccc(=O)n(C)n1 25779857 LHLLPKFQABNTEH-UHFFFAOYSA-N 402.760 2.163 0 40 HEAB CC(C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1cc(Cl)cc(Cl)c1 32102363 SRAZLNQODYEZBF-JSGCOSHPSA-N 422.334 2.443 0 40 HEAB NC(=O)CSc1ccccc1NC(=O)COC(=O)[C@@H]1Cc2cc(Cl)ccc2O1 32776517 GBJAYGQOTAGPDR-HNNXBMFYSA-N 420.874 2.403 0 40 HEAB CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(F)cc2)c2c(n(C)c(=O)n(C)c2=O)N1 39888773 WWVJKLBRAOAMBZ-MRXNPFEDSA-N 401.438 2.254 0 40 HEAB Cc1oc(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc1S(=O)(=O)N1CCCC1 42381398 JNKJSDFJZZPIBL-SFHVURJKSA-N 417.531 2.377 0 40 HEAB COc1ccc(CCNC(=O)Cn2nc(-c3ccc(F)cc3OC)ccc2=O)cc1 44920120 HYPABJBJLKJQFU-UHFFFAOYSA-N 411.433 2.426 0 40 HEAB CC(C)c1nccn1CCC(=O)NC[C@@H]1CN(C(=O)c2ccccc2)[C@H]2CCN1C2 95981063 TXPLROWCWRJQFO-VQTJNVASSA-N 409.534 2.112 0 40 HEAB CCNC(=O)Cn1c(=O)/c(=C/c2cccc(C)c2)s/c1=C\C(=O)c1ccccc1C 96920404 YMOWKCRDZGZRDX-GOIUUMNHSA-N 420.534 2.155 0 40 HEAB CN1C(=O)[C@H](NC(=O)C(=O)NCCc2c[nH]c3ccc(Cl)cc23)c2ccccc21 101449945 SJXGWRJICLZADD-GOSISDBHSA-N 410.861 2.314 0 40 HEAB CC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3ccc(F)cc3)c(=O)n12 103014747 LOSWCVOYUDMQDU-WNIXGSPOSA-N 408.454 2.414 0 40 HEAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n1-n1cnnc1 223216458 ZRGQKNZLGCLANF-WOJBJXKFSA-N 424.578 2.327 0 40 HEAB COc1ccc(OCCNS(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)cc1 224375797 RNMQLUQPGTZCLR-UHFFFAOYSA-N 404.488 2.488 0 40 HEAB O=C1N[C@]2(C[C@H]3CC[C@H]2C[C@H]3C(=O)NCC(=O)N2CCCCC2)Oc2ccccc21 247743223 PHZVZVUURISLLM-CLMWXKPWSA-N 411.502 2.070 0 40 HEAB O=C(c1ccc(N2CCOCC2)cc1)N1CCN(c2cc(C(F)(F)F)ncn2)CC1 252550003 RYYXZXCPCPPXKS-UHFFFAOYSA-N 421.423 2.294 0 40 HEAB COCC(=O)N1CC[C@H](c2nc(C)c3c(n2)N(CCCc2ccccc2)C(=O)C3)C1 257333347 YBFRWDRIMKKUIW-SFHVURJKSA-N 408.502 2.269 0 40 HEAB CN([C@H](C(=O)NCCCN1CCc2ccccc2C1)c1ccccc1)S(C)(=O)=O 260764122 JWDVTAHULBMFGW-NRFANRHFSA-N 415.559 2.184 0 40 HEAB CN([C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)c1ccccc1)S(C)(=O)=O 260902869 XQDMSTLSXURVQA-INIZCTEOSA-N 405.501 2.171 0 40 HEAB COC[C@H](C)NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1 408623757 YXSFQGRBIMCBMB-INIZCTEOSA-N 406.504 2.350 0 40 HEAB CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N[C@@H]1CCc2ccccc2OC1 511614438 RGFIGELASSCHTO-MRXNPFEDSA-N 413.499 2.091 0 40 HEAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1 592406998 IPSBLVZXWGTULV-QYZOEREBSA-N 407.942 2.152 0 40 HEAB CN1CCN(c2nc(O)c3c(n2)NC(=O)C[C@@H]3c2ccccc2C(F)(F)F)CC1 670416078 HWSJIRKWTWYZRN-GFCCVEGCSA-N 407.396 2.427 0 40 HEAB COc1cc(OC)cc(-n2nnnc2SCC(=O)Nc2ccc(N(C)C)cc2)c1 932308 HFAMJKUMLQFFAL-UHFFFAOYSA-N 414.491 2.476 0 40 HEAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(O)[nH]c(=O)n(-c2ccccc2F)c1=O 2131088 GELXPOOMVRUBOO-IBGZPJMESA-N 422.416 2.096 0 40 HEAB biogenic COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)C4CC4)c(=O)n2C3)cc1 4236131 AGXYKNFMCPKBNK-WMLDXEAASA-N 407.470 2.465 0 40 HEAB biogenic,in-vitro COc1ccc(C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2cccs2)cc1OC 4569605 NDXLEUNWJBZBIL-AWEZNQCLSA-N 410.517 2.348 0 40 HEAB COC(=O)c1cc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc(C(=O)OC)c1 4731982 HHSOKKGGJOKZLN-AWEZNQCLSA-N 414.389 2.391 0 40 HEAB Cc1ccc(C)c(Cn2cccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2=O)c1 5270042 JXHQCVHAZNOYRA-UHFFFAOYSA-N 411.483 2.413 0 40 HEAB O=C(CSc1nnc2n1CCCCC2)N1CCN(C(=O)c2cccs2)CC1 7426230 JGFMDBXUZWHYRM-UHFFFAOYSA-N 405.549 2.143 0 40 HEAB CCOC(=O)c1sc2ncn(CC(=O)NCc3ccccc3F)c(=O)c2c1C 7695870 YIWPWRQAHIIJCX-UHFFFAOYSA-N 403.435 2.399 0 40 HEAB COC(=O)CCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1 8277256 RTUVVYMMNYQRCI-LJQANCHMSA-N 411.433 2.327 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3c(C)nn(C)c3C)CC2)c(C)c1 8378949 HNAXOXHCOGULMY-VQHVLOKHSA-N 416.547 2.200 0 40 HEAB CCOCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)c(Cl)c2)n(C)c1=O 8778526 SDKBZVJBQSWXCR-UHFFFAOYSA-N 403.870 2.047 0 40 HEAB COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCc3ccccc3OC)[C@@H]4C2=O)c1 8880049 ANIUOEFJHVZHBF-OOICKAIWSA-N 420.465 2.307 0 40 HEAB biogenic CCOC(=O)[C@H]1CCCN(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)C1 12520021 SZVXWUYVSIFYMC-INIZCTEOSA-N 420.535 2.262 0 40 HEAB COc1ccc(NC(=O)C2=COCCO2)cc1NS(=O)(=O)c1ccc(F)cc1 12548624 NCEDUOBIOHGGSH-UHFFFAOYSA-N 408.407 2.462 0 40 HEAB O=C(NCCc1ccccc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12918321 RLWKNOCUKPJSRA-UHFFFAOYSA-N 409.458 2.223 0 40 HEAB COC(=O)COC(=O)c1ccc(Oc2ccc(C(=O)OCC(=O)OC)cc2)cc1 14673960 RZUCKDBEVAFDEU-UHFFFAOYSA-N 402.355 2.139 0 40 HEAB CCOC(=O)C1CCN(C(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1 15301021 REIMXMICWLRHQB-GOSISDBHSA-N 402.491 2.396 0 40 HEAB CC[C@H](C)[C@@H](C(=O)OCc1cc(=O)n2ccccc2n1)N1C(=O)c2ccccc2C1=O 18362689 NOHGXIFXGIZXRP-XOBRGWDASA-N 419.437 2.449 0 40 HEAB CCCC(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)c3cccnc3)[nH]c2=O)C1 19501669 IXASCBYCFOTBMZ-GOSISDBHSA-N 409.490 2.217 0 40 HEAB CNc1cc([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)nc(CN(C)C(=O)CCOC)n1 19700969 LKLRXEWIDVZVNA-CQSZACIVSA-N 415.469 2.173 0 40 HEAB CC(=O)N[C@H]1C[C@@H](CCNC(=O)CN2CCCC2)O[C@@H](c2cc(F)cc(F)c2)C1 19712424 NYVMWIYPPVTSDS-XUVXKRRUSA-N 409.477 2.292 0 40 HEAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)COc1cccc2c1OC(C)(C)C2 21388374 YDPQUFQXPVWQDB-UHFFFAOYSA-N 418.515 2.346 0 40 HEAB C[C@@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN(CC(=O)NCc2ccccc2)CC1 22809964 VQGDTMMHKQSTNE-INIZCTEOSA-N 416.472 2.226 0 40 HEAB COc1cc([C@H](c2sc3nc(C)nn3c2O)N2CCOCC2)cc(OC)c1OC 23158007 SZPGIAZIAUGXKD-OAHLLOKOSA-N 420.491 2.252 0 40 HEAB COC(=O)C[C@H]1C(=O)NCCN1Cc1cn(-c2ccccc2)nc1-c1ccccc1 24212932 XVGAKKWGEXZAHE-FQEVSTJZSA-N 404.470 2.403 0 40 HEAB CCOc1ccc([C@]2(C)NC(=O)N(CC(=O)NCCc3ccc(F)cc3)C2=O)cc1 25044134 ZWCMTKNCANSFFP-QFIPXVFZSA-N 413.449 2.350 0 40 HEAB O=C([C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)N1CCOCC1 26110398 OKFYCFDSTZPQKR-ZDUSSCGKSA-N 421.346 2.394 0 40 HEAB C[C@@H]1Cc2cc(C(=O)N(C)C[C@H]3COc4ccccc4O3)ccc2N1S(C)(=O)=O 32739244 CYBQHGVVFKPGRD-PBHICJAKSA-N 416.499 2.309 0 40 HEAB CN1C(=O)N(CC(=O)NCc2ccccc2Cn2cccn2)C(=O)C12CCCCC2 32845873 ZTTXTSBMRUFEPA-UHFFFAOYSA-N 409.490 2.145 0 40 HEAB O=c1c(Cl)c(NC[C@H]([C@H]2CCOC2)N2CCOCC2)cnn1Cc1ccccc1 32909000 IHXOQCYUOWACFG-PKOBYXMFSA-N 418.925 2.094 0 40 HEAB CN(Cc1ccccc1)C(=O)CS(=O)(=O)Cc1ccc(C(=O)N2CCCC2)cc1 40106295 TUKDJVBNULDAIZ-UHFFFAOYSA-N 414.527 2.496 0 40 HEAB CCNS(=O)(=O)c1ccc(C(=O)OCc2cc(OC)c(OC)c(OC)c2)cc1 40153224 VFWRQNMSQQINMT-UHFFFAOYSA-N 409.460 2.368 0 40 HEAB CS(=O)(=O)Nc1ccccc1CNC(=O)CCC(=O)N1CCc2sccc2C1 40156779 PMKDAYRGVAUPTB-UHFFFAOYSA-N 421.544 2.101 0 40 HEAB O=S(=O)(Cc1csc(COc2ccc(F)cc2)n1)Cc1nnnn1C1CC1 48701767 JUAQTEOVTBOQQD-UHFFFAOYSA-N 409.468 2.298 0 40 HEAB COc1ccc(CCNC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2C)cc1OC 57521216 OBGKFLPNKSWACP-UHFFFAOYSA-N 416.503 2.038 0 40 HEAB Cc1cccc(N2CCN(CC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)CC2)c1C 57727947 GZWSWTYOLYNKOV-FQEVSTJZSA-N 421.607 2.097 0 40 HEAB CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(-c2ccc(C)cc2)nc1C(=O)O 71195280 NRQMUEKABZWLHD-OAHLLOKOSA-N 400.460 2.235 0 40 HEAB COc1ccc([C@@H]2CC(O)=Nc3c2c(=O)[nH]n3C2CCCC2)cc1OCC(N)=O 72401070 ZOAGSDXBODSUDH-ZDUSSCGKSA-N 400.435 2.288 0 40 HEAB Cn1c(CN2CCSCC2)cc(=O)c(O)c1CN1CCO[C@H](c2ccccc2)C1 79488478 RGSZPQYNOMXBKV-NRFANRHFSA-N 415.559 2.213 0 40 HEAB CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N 87527999 UWWVLQOLROBFTD-GADKELDLSA-N 405.620 2.331 0 40 HEAB in-vitro C[C@H]1Oc2ccccc2N(CCC(=O)N[C@@H](C(=O)O)c2ccc(F)cc2F)C1=O 95464022 WKRRIVBBSNHCNY-ADLMAVQZSA-N 404.369 2.411 0 40 HEAB CC(C)[C@@H](NC(=O)c1ccco1)C(=O)Nc1cccc(C(=O)N2CCC[C@@H](O)C2)c1 95465541 PCNOLODBLWEXME-IEBWSBKVSA-N 413.474 2.270 0 40 HEAB COc1cc(C(=O)N2[C@@H]3CC[C@@H]2CC(O)(c2nccn2C)C3)cc(OC)c1OC 100128411 LNZQVSUOLJWECK-HUUCEWRRSA-N 401.463 2.101 0 40 HEAB COc1ccccc1CNC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O 113943172 JMWZPWWUJQBUKT-UHFFFAOYSA-N 420.487 2.287 0 40 HEAB C[C@H](COc1ccccc1)NC(=O)[C@@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1 223052867 ZDKMJQLHYIHVJV-HZPDHXFCSA-N 406.504 2.433 0 40 HEAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223516882 GRTHVPWJNYEORQ-KRWDZBQOSA-N 417.531 2.006 0 40 HEAB Cc1ccccc1-c1noc(CNC(=O)[C@H](c2ccccc2)N(C)S(C)(=O)=O)n1 223702628 RANHLLSCOQDXDV-SFHVURJKSA-N 414.487 2.294 0 40 HEAB COc1ccc(CN2C[C@@H]3CN(C4CCN(C(C)=O)CC4)CCN3C(C)(C)C2)cc1 253398956 HVYSMTPEWHBWRO-JOCHJYFZSA-N 414.594 2.287 0 40 HEAB biogenic,in-vitro Cn1nc(C(=O)N2CCO[C@H](c3cccc(Cc4ccccc4F)n3)C2)ccc1=O 257210821 BWIKAYPCWOCDDL-FQEVSTJZSA-N 408.433 2.119 0 40 HEAB CCOc1cc(CN2CCOC[C@@]3(CC[C@@H](CN4CCCC4=O)O3)C2)ccc1O 306127478 FZHPLYZTBLWHFM-PGRDOPGGSA-N 404.507 2.163 0 40 HEAB CC(C)NC(=O)C1=NO[C@]2(C1)CN(C(=O)C1CCC1)CC[C@H]2NCc1ccccc1 306132118 KZEKREXTPHJBTB-NFBKMPQASA-N 412.534 2.217 0 40 HEAB COCCCNC(=O)COc1ccc(S(=O)(=O)Nc2cccc(OC)c2)cc1 408602141 HXJMDYAWCQAXJB-UHFFFAOYSA-N 408.476 2.028 0 40 HEAB CC(C)c1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 575422542 LVHAYNUWMPPLFC-PMACEKPBSA-N 423.556 2.159 0 40 HEAB CN(C)c1nc(CNC(=O)c2cc(Br)cs2)nc(N2CCCC2)n1 575605083 HFADVWIWOZFPNG-UHFFFAOYSA-N 411.329 2.292 0 40 HEAB CCOC(=O)c1ccc(CN(c2ccc3c(c2)N(C)C(=O)CO3)S(C)(=O)=O)cc1 586188529 OKGDHYVWKOAYFP-UHFFFAOYSA-N 418.471 2.185 0 40 HEAB Cc1c(Cl)cccc1S(=O)(=O)N1CCCc2cnc(N3CCOCC3)nc21 670858087 DQRXQUMKTZZKMY-UHFFFAOYSA-N 408.911 2.417 0 40 HEAB O=C(Cn1nc2n(c1=O)C(=O)N(c1ccc(Cl)cc1)C2)NCc1ccccc1F 1547200958 DEBOBUZCYIIYMM-UHFFFAOYSA-N 415.812 2.142 0 40 HEAB CN(C)C(=O)CN1CC[C@@H]2CN(C(=O)NC34CC5CC(CC(C5)C3)C4)C[C@@H]2CC1 2056224577 VZZVRMUMWPMPGW-VVQVYFJTSA-N 402.583 2.397 0 40 HEAB CCCn1c(SCC(=O)Nc2ccc(CC)cc2)nc2c1c(=O)n(C)c(=O)n2C 880819 FABDOOXMODKHQJ-UHFFFAOYSA-N 415.519 2.137 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccco1 1121096 ZHZICDNPSWJSMC-DNXIFWLFSA-N 400.481 2.453 0 40 HEAB COc1cc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC 3459616 OFAZCHKOWWKQGS-UHFFFAOYSA-N 403.387 2.279 0 40 HEAB CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Br)cc2)n(C)c1=O 4304070 FYBNUROCBVKXLZ-LLVKDONJSA-N 418.295 2.467 0 40 HEAB CCOc1ccc(N2C[C@@H](NS(=O)(=O)c3ccc(NC(C)=O)cc3)CC2=O)cc1 4497748 HNQVKHUCJWYLOP-INIZCTEOSA-N 417.487 2.128 0 40 HEAB CCOC(=O)[C@@H](NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)[C@@H](C)O 4771016 RKCCPANIHQFLIY-VYHHNTDYSA-N 414.433 2.025 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccco3)C2)cc1OC 4813801 DMGJPIFPNKNADY-AWEZNQCLSA-N 408.476 2.014 0 40 HEAB O=C(O)CCNC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccco1 4891601 KIFRZNMGJFNNIM-RAXLEYEMSA-N 407.220 2.404 0 40 HEAB Cc1ccc(Cn2c(CN3C[C@@H](C)C[C@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)cc1 4930227 SJDZNNBNTXVLQR-IRXDYDNUSA-N 409.534 2.268 0 40 HEAB O=C(OC[C@@H]1OCO[C@@H]2[C@@H](COC(=O)c3ccccc3)OCO[C@H]12)c1ccccc1 5063370 OJFZAXIQCSQPEE-IYWMVGAKSA-N 414.410 2.183 0 40 HEAB CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H]2[C@@H](C)C[C@H]3OC(=O)[C@@H](C)[C@@H]3C[C@@]2(C)[C@H]1OC(C)=O 5438525 XUCKYCQJMPCOTH-JAPSAZTESA-N 410.463 2.025 0 40 HEAB CC1(C)Cc2c(sc3c2c(=O)n(CCO)c(=O)n3CCc2ccccc2)CO1 6662316 JCVGZXQYYHAGRJ-UHFFFAOYSA-N 400.500 2.311 0 40 HEAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 6880308 LLGHEQUVCMWNFW-QKFKETGDSA-N 418.453 2.144 0 40 HEAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1cccc2cccnc12 8132824 AGEWTCFQPRANKQ-QFIPXVFZSA-N 402.410 2.403 0 40 HEAB CNC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 8423945 XPRGSHBQWPULFS-UHFFFAOYSA-N 401.488 2.086 0 40 HEAB COc1ccc(-c2n[nH]c(SCC(=O)NCC(=O)Nc3ccc(F)cc3)n2)cc1 8704065 GBETVCFOGPPZEQ-UHFFFAOYSA-N 415.450 2.466 0 40 HEAB COc1ccc(/C=C/C(=O)Nc2nc(C)cs2)cc1S(=O)(=O)N1CCOCC1 8938443 RXTTYJZAOCRNHS-GQCTYLIASA-N 423.516 2.133 0 40 HEAB O=C([C@H]1CN(C(=O)/C=C/c2ccc3c(c2)OCO3)c2ccccc2O1)N1CCOCC1 9619080 SJINNMNEXLWEIX-HSTAZWAASA-N 422.437 2.082 0 40 HEAB COc1c(C[C@H]2CC(CN3C(=O)c4ccccc4C3=O)=NO2)cc2c(c1OC)OCO2 12418033 BIDFMHDDKJKKRU-AWEZNQCLSA-N 424.409 2.416 0 40 HEAB CCc1cc(CC)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C/c2ccccc2)n1 12518783 HJZFAUDNONABKF-FMIVXFBMSA-N 404.474 2.447 0 40 HEAB Cc1c(CC(=O)N[C@@H]2C=CS(=O)(=O)C2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 12894396 ZPNVVNRWKLIAKY-CQSZACIVSA-N 417.483 2.174 0 40 HEAB biogenic COc1ccc([C@]2(C)NC(=O)N(CC(=O)NCC3CCCCC3)C2=O)cc1OC 13039519 OHHPXQSQWCWURR-NRFANRHFSA-N 403.479 2.167 0 40 HEAB Cc1nn(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c(=S)s1 13073636 VBFRJLSMTKTBLQ-UHFFFAOYSA-N 406.505 2.225 0 40 HEAB CCOC(=O)c1ccc2nc(NC(=O)[C@@H]3CCCCN3S(C)(=O)=O)sc2c1 13792839 QDYBEKNPXFADFG-ZDUSSCGKSA-N 411.505 2.226 0 40 HEAB O=C([C@@H]1CN(C(=O)c2ccc(-n3cnnn3)cc2)c2ccccc2O1)N1CCCCC1 14181045 MVDCFGMOSZAYLR-FQEVSTJZSA-N 418.457 2.083 0 40 HEAB COc1ccc(CC(=O)N2CCC[C@H](Cn3nnc(-c4ccncc4)n3)C2)cc1OC 19560492 CLJRSQOUINIHAW-KRWDZBQOSA-N 422.489 2.234 0 40 HEAB CC(=O)Nc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)cc1C 19567462 PZCAMOIYVFAXBO-UHFFFAOYSA-N 403.460 2.418 0 40 HEAB CN(C)c1cc([C@H]2CCCN(C(=O)c3ccc(=O)[nH]c3)C2)nc(-c2cccnc2)n1 19584396 FRWVWZIUOAMRGR-KRWDZBQOSA-N 404.474 2.313 0 40 HEAB Cc1cccc(Cc2cc(C)nc([C@H]3CCCN3C(=O)CN3CCNC(=O)C3)c2)c1 19691974 UBDJCPPXUVBQCY-JOCHJYFZSA-N 406.530 2.385 0 40 HEAB Cc1nn(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2nc(C(C)C)cs2)C1 19716412 LTGLVONDCAELFN-ZDUSSCGKSA-N 411.553 2.348 0 40 HEAB Cc1nc([C@@H]2CCCN(C(=O)CO)C2)nc2c1CCC(=O)N2Cc1ccccc1F 19741586 PMOCYQNSCSCWDJ-MRXNPFEDSA-N 412.465 2.102 0 40 HEAB NC(=O)CN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccc(F)cc2)c2ccccc21 20730491 DKHGZWRKNAYVRJ-OAQYLSRUSA-N 405.389 2.121 0 40 HEAB CCOC(=O)c1ccc(OC[C@H](O)CN2CCN(c3ccccc3OC)CC2)cc1 23731968 NSEFNRJVMVQMAX-LJQANCHMSA-N 414.502 2.434 0 40 HEAB O=C(NC[C@H](c1cccs1)N1CCCC1)c1ccccc1CN1C(=O)CNC1=O 25384082 NTYLRYMQYNZEQU-QGZVFWFLSA-N 412.515 2.367 0 40 HEAB O=C(CSc1nnnn1C1CCCCC1)NC(=O)Nc1ccc2c(c1)OCO2 25804801 VGBQWXQPTLTXAM-UHFFFAOYSA-N 404.452 2.347 0 40 HEAB C[C@H](NC(=O)NC1CCN(S(C)(=O)=O)CC1)c1cccc(Br)c1 26279880 KHRYAJXTBVRUKH-NSHDSACASA-N 404.330 2.233 0 40 HEAB Cc1ccc(NC(=O)COc2ccc(F)c3c2C(=O)C[C@@H]3C)cc1S(N)(=O)=O 32789313 YEHMAVOGTPPXMY-NSHDSACASA-N 406.435 2.489 0 40 HEAB COC(=O)CN(C(=O)c1cccc(Oc2ccccc2)c1)[C@@H]1CCS(=O)(=O)C1 32900511 HQCGGENDGJOZKH-MRXNPFEDSA-N 403.456 2.281 0 40 HEAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(Cc3cccnc3)CC2)c2ccccc21 36354091 HNVVHLUGGRBPLV-OAQYLSRUSA-N 408.458 2.064 0 40 HEAB CC(=O)c1cc2c(cc1NC(=O)CN1CCN(C(=O)c3cccs3)CC1)OCO2 36385509 HVRQEIAZURKCKU-UHFFFAOYSA-N 415.471 2.076 0 40 HEAB COC(=O)[C@@H](CCSC)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cccc(OC)c1 36593577 MELGKIISZCKDQQ-AEFFLSMTSA-N 418.519 2.370 0 40 HEAB biogenic O=C(CC[C@H]1N=C(O)N(CCc2ccccc2)C1=O)NCc1ccc2c(c1)OCO2 36601540 SAORUNZLQMOXHT-QGZVFWFLSA-N 409.442 2.179 0 40 HEAB biogenic O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)N[C@H]1CCCCNC1=O 40127380 NLHLCWYEVQVZEY-JTQLQIEISA-N 421.832 2.279 0 40 HEAB CCc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(F)c3)c2=O)cc1 40478185 PRZPOECJDMXBDF-UHFFFAOYSA-N 406.421 2.377 0 40 HEAB O=C(NCCc1ccccc1F)C1CCN(Cc2cc(=O)n3ccsc3n2)CC1 48290883 TZDSHUZUYHTBDP-UHFFFAOYSA-N 414.506 2.466 0 40 HEAB Cc1nn(C)c2c1[C@@H](c1c(C)nn([C@]3(C)CCS(=O)(=O)C3)c1C)SCC(O)=N2 61719275 QMEKPHRXFODZAL-SJLPKXTDSA-N 423.564 2.500 0 40 HEAB Cn1ccnc1[C@](O)(CC(=O)NCC1(N2CCSCC2)CCCC1)C(F)(F)F 72278421 CKJJVHOCZAXWND-QGZVFWFLSA-N 420.501 2.038 0 40 HEAB CCOC(=O)C1CCN(c2ncc(C)c(N3CCC(C(=O)OCC)CC3)n2)CC1 72312182 OYLPNCQCYUMABX-UHFFFAOYSA-N 404.511 2.344 0 40 HEAB O=C(c1ccc2c(c1)OCO2)N1CCC(n2nnc3c(O)nc(C4CC4)nc32)CC1 72335676 FFADRRREBOJNDG-UHFFFAOYSA-N 408.418 2.010 0 40 HEAB CCCO[C@@H]1CCCN(C(=O)CN2CC[C@H](c3cc(=O)n4c(n3)CCCCC4)C2)C1 72373110 QLUOKWVKBBPIPS-RBUKOAKNSA-N 416.566 2.177 0 40 HEAB COC(=O)CCN1CCN(C(=O)COc2ccccc2OCC(F)(F)F)[C@H](C)C1 95460251 GZFJVUPLQDMHDJ-CQSZACIVSA-N 418.412 2.102 0 40 HEAB COc1ccc(S(=O)(=O)N2CC(N[C@H](C)CCc3ccc4c(c3)OCO4)C2)cc1 95945438 YSKPLRIQNHBEOH-OAHLLOKOSA-N 418.515 2.408 0 40 HEAB NS(=O)(=O)c1ccc(N2CCN(Cc3cccc(Br)c3)CC2)cc1 97325162 FPJIOOVXQFOLLH-UHFFFAOYSA-N 410.337 2.419 0 40 HEAB Cc1ccc(C)c(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1 224001090 FTDUTDRWPDRWCY-UHFFFAOYSA-N 405.520 2.111 0 40 HEAB COC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N(C)C)ccc1OC 224662697 FXVLRPJPGHMYCR-UHFFFAOYSA-N 420.487 2.303 0 40 HEAB CS(=O)(=O)c1ccc(CCC(=O)NCC2CCN(C(=O)c3ccoc3)CC2)cc1 225622270 JTOCSVSNLNIJKT-UHFFFAOYSA-N 418.515 2.284 0 40 HEAB C[C@H]1CCCN(CCCNC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)C1 260767445 OTECAHSBUCQRSY-INIZCTEOSA-N 415.987 2.340 0 40 HEAB Cc1ccc(CN2CC[C@@]3(C2)Cn2c(nn(C4CCCC4)c(=O)c2=O)CO3)s1 306123809 AXMWTJWPWACBEZ-HXUWFJFHSA-N 402.520 2.065 0 40 HEAB COc1ccc(CN(C)C(=O)[C@H](C)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1F 522276580 IEBMMPVDHREKIN-ZDUSSCGKSA-N 400.454 2.484 0 40 HEAB NC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)Sc1nnc(O)n1C[C@@H]1CCCO1 574672270 VGBRVBUNZDFZHS-QWHCGFSZSA-N 416.425 2.370 0 40 HEAB Cc1nc2ccccc2n1CCCC(=O)N(C)C[C@@]1(O)CCCN(c2cnccn2)C1 2037880253 ZIHIHKGNZFRQNK-QHCPKHFHSA-N 422.533 2.405 0 40 HEAB O=C(NCc1ccccc1)[C@H]1C[C@]2(CO1)CN(c1cc(C(F)(F)F)ncn1)CCO2 2056225975 GXIWDYJYWODFHV-DNVCBOLYSA-N 422.407 2.176 0 40 HEAB CCOC(=O)[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1 821015 ZEBFSERODZWJIQ-JTQLQIEISA-N 422.894 2.169 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccnn3CC)c(=O)n2[C@H]1c1ccccc1 2787680 BMWFTIAKJHWPLY-UMEYKSNOSA-N 422.510 2.015 0 40 HEAB CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3cccc(C)c3)n2C)CC1 3354243 PKEDZTQXQXQEOG-UHFFFAOYSA-N 403.508 2.183 0 40 HEAB CC(C)(C)OC(=O)N1CCC(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)CC1 4084639 GPHATQXQPIKRCD-WBVHZDCISA-N 401.507 2.441 0 40 HEAB biogenic CCCn1c(=O)c2ccccc2n2c(SCCCC(=O)N3CCOCC3)nnc12 6509400 HNOKHJRKWOBLMG-UHFFFAOYSA-N 415.519 2.185 0 40 HEAB CC(C)(C)C(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 6673189 BLVKDGVSTBJERG-QWHCGFSZSA-N 410.517 2.105 0 40 HEAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1 6880470 FPSWKGFHKPXRRC-UHFFFAOYSA-N 405.476 2.351 0 40 HEAB O=C([C@H]1COc2ccccc2O1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 7671656 PPOHTANPNNYGMR-MGPUTAFESA-N 421.453 2.271 0 40 HEAB NS(=O)(=O)c1ccc(S(=O)(=O)NCCCCOc2ccc(Cl)cc2)cc1 8734878 ASZFTHDOBLAQHY-UHFFFAOYSA-N 418.924 2.125 0 40 HEAB COC(=O)c1cccc(NC(=O)CNc2ccc(C)c(S(=O)(=O)N(C)C)c2)c1 8780347 FRWBEPYPYNSKCQ-UHFFFAOYSA-N 405.476 2.083 0 40 HEAB CNC(=O)c1nn(CN(C)CCOc2ccc(Cl)cc2)c(=O)c2ccccc12 9385054 KELJQFMKASJXLT-UHFFFAOYSA-N 400.866 2.378 0 40 HEAB COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3ccc5c(c3)OCO5)[C@H]4C2=O)c1 9410310 MXGQEFBWBJFCKR-OYWYANMWSA-N 420.421 2.349 0 40 HEAB C[C@@H]1Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc2NC1=O 9727833 QCARYYOPDOJBBH-STQMWFEESA-N 423.425 2.169 0 40 HEAB CCOC(=O)c1[nH]c(C)c(C(=O)CSc2nnc(SCC(N)=O)s2)c1C 12047444 FLWJLWWRYLZVSB-UHFFFAOYSA-N 414.534 2.212 0 40 HEAB CC(C)n1c(CN2CCc3c(nc(N4CCOCC4)[nH]c3=O)C2)nc2ccccc21 12145293 GTLBVKZIKLIAHK-UHFFFAOYSA-N 408.506 2.095 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4cccnc4)nn3)CC2)s1 12443505 MXKYYIHLEBZZKC-UHFFFAOYSA-N 401.517 2.419 0 40 HEAB C[C@@H]1CCCC[C@@H]1NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C 12601456 IWMANNUUBIPOEE-ZBFHGGJFSA-N 406.552 2.451 0 40 HEAB CC[C@@H](C)NC(=O)CN(CC(=O)N[C@H](C)CC)S(=O)(=O)c1ccc(Cl)s1 12764969 OGYIMHOLXZNWQB-VXGBXAGGSA-N 423.988 2.222 0 40 HEAB C[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 13041426 XGMAPHYLUFPQCW-ZDUSSCGKSA-N 421.423 2.349 0 40 HEAB CC(=O)Nc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)cc1 15843001 UNNCXRWSWMXFRE-LBPRGKRZSA-N 401.444 2.210 0 40 HEAB Cc1cccc(C)c1Nc1noc2c1CN(C(=O)CC[C@@]1(C)NC(=O)NC1=O)CC2 19235760 MTVXUXJVCJYSGL-OAQYLSRUSA-N 411.462 2.298 0 40 HEAB Cc1ccc([C@H](CNC(=O)CCN2C(=O)c3ccccc3C2=O)N2CCOCC2)cc1 19795888 IDRYEWIVPWLRQW-NRFANRHFSA-N 421.497 2.171 0 40 HEAB Cc1c(C)c2cc(Cl)c(OCC(=O)NCCCN3CCOCC3)cc2oc1=O 20546869 BFKCEEWNMLZMPW-UHFFFAOYSA-N 408.882 2.281 0 40 HEAB CC(=O)Nc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)s2)cc1 21682284 UJMWLYIJFIPLRN-UHFFFAOYSA-N 401.897 2.068 0 40 HEAB CCc1nc2sc([C@H](c3ccccc3F)N3CCC(C(N)=O)CC3)c(O)n2n1 22853744 ITSJVPJIXABAIZ-HNNXBMFYSA-N 403.483 2.485 0 40 HEAB CCOc1ccc(-n2ncc(C(=O)O[C@H](C)C(=O)NCc3cccs3)c2C)nn1 26428188 HXKWEWBTMHIJAX-CYBMUJFWSA-N 415.475 2.293 0 40 HEAB CS(=O)(=O)N(CC(=O)NC[C@@H]1COc2ccccc2O1)c1cccc(Cl)c1 31242046 QYCGWGLMEIOUEE-OAHLLOKOSA-N 410.879 2.062 0 40 HEAB COc1ccccc1CCNC(=O)c1cc(-n2cnnn2)ccc1Br 32091325 CLYWGGYZXULBMJ-UHFFFAOYSA-N 402.252 2.406 0 40 HEAB C[C@H](OC(=O)[C@@H]1COc2ccccc2C1)C(=O)c1ccc(NS(C)(=O)=O)cc1 32823867 OJXIYBZDUDCFAO-BBRMVZONSA-N 403.456 2.424 0 40 HEAB CN(C)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@]12C(=O)N(C)c1ccccc12 33896910 FWMURFMWNBJXJT-DEOSSOPVSA-N 417.465 2.421 0 40 HEAB O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)NCCOc1ccc(F)cc1 40072309 VNJZVWZGVMUTGX-UHFFFAOYSA-N 412.508 2.409 0 40 HEAB C[C@@H](NC(=O)c1ccoc1)C(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)CC1 40154592 FRPLEXZYMYVGHT-CYBMUJFWSA-N 402.426 2.350 0 40 HEAB Cn1cc(C(=O)NCc2ccc(F)c(Cl)c2)c(S(=O)(=O)N2CCCCC2)n1 49400612 XNIIOUCXCAYTQW-UHFFFAOYSA-N 414.890 2.317 0 40 HEAB O=S(=O)(c1ccc(Br)cc1)N1CC(c2nc(-c3ncccn3)no2)C1 49482728 YTDBPODJAMTGCM-UHFFFAOYSA-N 422.264 2.077 0 40 HEAB CN(CC(=O)NCCCN1CCCCCC1)S(=O)(=O)c1ccc(Cl)cc1 69248845 WQIFELSCQAFHDS-UHFFFAOYSA-N 401.960 2.343 0 40 HEAB CC(=O)c1sc(C2CCN(C(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)CC2)nc1C 72340178 XCKXQCLRUKEISU-FQEVSTJZSA-N 418.519 2.081 0 40 HEAB COC(=O)c1ccc(NC(=O)C(=O)NCCN2CCC(c3cccs3)CC2)cc1 77104304 BMHFCJKGVTXQNY-UHFFFAOYSA-N 415.515 2.469 0 40 HEAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)NCCCc1nc2ccccc2[nH]1 79464991 YMXVOXDRYORIEM-HNNXBMFYSA-N 415.519 2.098 0 40 HEAB COc1ccc(-c2cc(C(=O)N3CCN(CCc4ccncc4)CC3)n(C)n2)cc1 79476007 KBXDAWCNRXHSER-UHFFFAOYSA-N 405.502 2.491 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)N[C@H](c2ccc(Cl)cc2)c2ncon2)c1 95446662 LITYWRMKXRSVNA-OAHLLOKOSA-N 406.851 2.151 0 40 HEAB Cc1cc(O)n2nc([C@H]3CCCN3C(=O)c3sc4nc[nH]c(=O)c4c3C)cc2n1 100138919 YSFJUVSUCRMVRJ-GFCCVEGCSA-N 410.459 2.327 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1)C1CC1 100819993 BCXWAEHROPFJDY-HOCLYGCPSA-N 413.499 2.005 0 40 HEAB O=C1[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1cccc(Cn2cc(Br)cn2)c1 101114513 JGCZEPGZXAWPFL-VGWMRTNUSA-N 402.248 2.361 0 40 HEAB COc1ccc(CCNC(=O)[C@@H](C)N(c2cccc(F)c2)S(C)(=O)=O)cc1OC 220469531 QXDZYCKNECNGNF-CQSZACIVSA-N 424.494 2.356 0 40 HEAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(SCC(=O)NCCCO)cc1 223399435 UVPDTIPTYUNAAI-UHFFFAOYSA-N 408.545 2.098 0 40 HEAB CCOc1ccc(CNS(=O)(=O)c2ccc(OC)c(C(=O)NC)c2)cc1OCC 223849926 UIOWRJCMSMYKFL-UHFFFAOYSA-N 422.503 2.331 0 40 HEAB CN(c1ccc(F)cc1)S(=O)(=O)c1cccc(C(=O)NCCN2CCCC2=O)c1 224179301 HBUCXNHVYJGQHR-UHFFFAOYSA-N 419.478 2.003 0 40 HEAB COc1ccc(/C=C/C(=O)Nc2cnc(N3CCOCC3)nc2N(C)C)cc1OC 224360841 WCVAWRWHNSQURX-SOFGYWHQSA-N 413.478 2.048 0 40 HEAB Cc1nccn1-c1ccc(CNC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1 225439464 AHDGKVBFMATGGJ-UHFFFAOYSA-N 412.515 2.259 0 40 HEAB CC1CCN(c2cc(N3CCOCC3)nc(NC(=S)NC[C@@H]3CCCO3)n2)CC1 225907589 SKYFUDZKPLXGTL-INIZCTEOSA-N 420.583 2.015 0 40 HEAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCCN(C(=O)CSCc2ccccc2)CC1 252478937 AXRKKMJQYIMGHW-UHFFFAOYSA-N 422.576 2.183 0 40 HEAB CNC(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2cccc(-c3ccc(N)nc3)n2)C1 257328815 XHFOCNHDVRSTAM-HSZRJFAPSA-N 416.485 2.041 0 40 HEAB CCc1ccc(N([C@H](C)C(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)cc1 260907961 VATLLXWNQXHWOH-QAPCUYQASA-N 418.515 2.360 0 40 HEAB Cn1cnc([C@@H]2CN(C(=O)c3ccco3)C[C@]23CCN(Cc2cccnc2)C3=O)c1 306135321 ONNPJWYJHCLOOH-HTAPYJJXSA-N 405.458 2.067 0 40 HEAB COCC(=O)N1N=C(c2ccccc2)CC12CCN(C(=O)Cc1cccnc1)CC2 306142622 XERWQGCHUKWQCP-UHFFFAOYSA-N 406.486 2.268 0 40 HEAB O=C(Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21)NCc1ccccc1F 408568688 WCDFKDNPCMYORB-UHFFFAOYSA-N 423.444 2.138 0 40 HEAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)ccc1OCc1cccc(F)c1 408592230 JLPLDJWWGLYGTP-OVCLIPMQSA-N 400.362 2.391 0 40 HEAB CNC(=O)c1cc2cc(NS(=O)(=O)c3cccc(C)c3C(=O)OC)ccc2[nH]1 619464030 VLJOIYFDGGTFPN-UHFFFAOYSA-N 401.444 2.423 0 40 HEAB Cn1nc(C(=O)N2CCC(COc3ccc4nc(C(C)(C)C)cn4n3)CC2)ccc1=O 1888888398 QFFJELGAEWCNFV-UHFFFAOYSA-N 424.505 2.052 0 40 HEAB O=[N+]([O-])C(=C(N1CCOCC1)N1CCOCC1)/C(Cl)=C(/Cl)Br 1500176 QYGRCTZLAAEGJX-LUAWRHEFSA-N 417.087 2.138 0 40 HEAB COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](O)[C@@H]1OC 4896865 MDJQWFFIUHUJSB-BAINMODUSA-N 414.502 2.281 0 40 HEAB COc1ccc(N(Cc2nc(N)nc(N)n2)S(=O)(=O)c2cc(C)ccc2C)cc1 6550874 QCHWQBMMQCUBGZ-UHFFFAOYSA-N 414.491 2.057 0 40 HEAB COC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)c1ccccc1NC(=O)c1ccco1 7481970 GVLLIRSHWNYOCU-MRXNPFEDSA-N 416.430 2.393 0 40 HEAB CSCC[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(C(=O)c2ccccc2)CC1 8427717 KNXBQQLMAHIIJS-QGZVFWFLSA-N 415.515 2.116 0 40 HEAB O=C(c1ccco1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2Cl)CC1 8680672 CPAFRXCNUVTKJZ-UHFFFAOYSA-N 423.864 2.478 0 40 HEAB C[C@@H](OC(=O)c1ccc(-n2cccc2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 8721382 DVLNRVXDDHLPKA-CQSZACIVSA-N 413.455 2.309 0 40 HEAB COCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1ccc(F)c(F)c1 8943556 BRMCXTJZWBZQGX-UHFFFAOYSA-N 422.461 2.315 0 40 HEAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CCn1nc(-c2cccs2)oc1=O 9448561 TUPBZRBLVWLIDJ-UHFFFAOYSA-N 401.444 2.385 0 40 HEAB CC(C)NC(=O)CSc1ccccc1C(=O)N(C)CC(=O)NCc1ccco1 9450385 AGZOVLAFEUHUAZ-UHFFFAOYSA-N 403.504 2.285 0 40 HEAB COc1cc(-c2nnc(O)c3c2[C@H](c2ccccc2OC)n2nnnc2N3)ccc1O 10297122 RGRKLJGMCKFXAY-SFHVURJKSA-N 419.401 2.253 0 40 HEAB COc1cc(OC)cc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c1 11227907 RKRRHPRISUKOEB-UHFFFAOYSA-N 410.517 2.348 0 40 HEAB COc1cc([C@@H]2NC(=O)NC3=C2C(=O)N(Cc2cccs2)C3)cc(OC)c1OC 11665668 HSWUDALVQGSSTD-KRWDZBQOSA-N 415.471 2.424 0 40 HEAB NS(=O)(=O)c1ccc(CNC(=O)Cc2csc(-c3ccccc3F)n2)cc1 11865896 PKLWOVTVTJESEZ-UHFFFAOYSA-N 405.476 2.456 0 40 HEAB Nc1cc(-c2cccs2)nn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1=O 12118011 AJIXZFWMQDZULQ-UHFFFAOYSA-N 413.478 2.042 0 40 HEAB Cc1cc(-c2cnc(N3CCN(C)CC3)nc2[C@H]2CCCN(C(=O)C3CC3)C2)on1 12120632 PQHDHSZGAHMRSK-KRWDZBQOSA-N 410.522 2.308 0 40 HEAB Cc1ccc(NC(=O)CN2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1F 12536899 OKFNLQOSHIJCII-FQEVSTJZSA-N 413.449 2.199 0 40 HEAB CCN(CC)S(=O)(=O)N1CCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1 12786519 MHQORLAWVXTDDD-UHFFFAOYSA-N 417.959 2.228 0 40 HEAB Cc1c(C(=O)OCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)sc2ccccc12 12888955 RWWGUNIREPOEHK-UHFFFAOYSA-N 411.439 2.203 0 40 HEAB Cc1cc(C)cc(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)c1 13001214 WHQZXLGZILYYID-UHFFFAOYSA-N 402.516 2.395 0 40 HEAB COc1ccc(N2C[C@H](C(=O)N3CCN(C)c4nc5ccccc5nc43)CC2=O)cc1 13007016 MYXMIZPMFYYFQJ-OAHLLOKOSA-N 417.469 2.474 0 40 HEAB COCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13681199 NQNRMSWDBSSHAZ-KRWDZBQOSA-N 410.879 2.059 0 40 HEAB O=C(CN1CCN(C(=O)N2CCOCC2)CC1)Nc1cc(Cl)cc(Cl)c1 13997618 ZKWZDWWUJSICOZ-UHFFFAOYSA-N 401.294 2.002 0 40 HEAB C[C@@H]1CN(S(=O)(=O)c2ccccc2F)CCN1S(=O)(=O)c1ccccc1F 14101792 LLIVPSTZFFRIHV-CYBMUJFWSA-N 416.471 2.049 0 40 HEAB Cc1nn(-c2nc3ccccc3[nH]2)c2c1[C@H](c1ccc(OCC(N)=O)cc1)CC(=O)N2 15085986 WRDWWCHBJJQVRR-HNNXBMFYSA-N 416.441 2.395 0 40 HEAB COc1cc(NC(=O)Cn2nc3ccc(SC(C)C)nn3c2=O)cc(OC)c1 16844532 GDCXAWGBYZHYPX-UHFFFAOYSA-N 403.464 2.047 0 40 HEAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H]([C@@H]1CCCN(C(=O)[C@H]3CC(=O)N(C)C3)C1)N2 19127430 GBLRICVGYDJSSE-CBBWQLFWSA-N 413.444 2.196 0 40 HEAB CCOC(=O)c1cc(C)nc2c1c(=O)n(Cc1c(F)cccc1Cl)c(=O)n2C 19625648 AKSOGWNVDNZDII-UHFFFAOYSA-N 405.813 2.421 0 40 HEAB Cc1onc(-c2ccc(Cl)cc2)c1C(=O)N1CCC2(CC1)NC(=O)N(C)C2=O 19718260 ORUZQQHDTWCFOJ-UHFFFAOYSA-N 402.838 2.460 0 40 HEAB Cc1nc([C@@H]2CCCN(C(=O)Cc3ccccc3)C2)ncc1C(=O)N1CCOCC1 19753573 APOVBLYLHNAPBE-LJQANCHMSA-N 408.502 2.206 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(CN2CCOCC2)n1C 19799195 DZGBXIGGDFCFTA-UHFFFAOYSA-N 411.915 2.040 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)NCCc2csc(-c3ccncc3)n2)cc1 19942521 KJWOTCXWSPDRJX-UHFFFAOYSA-N 416.528 2.428 0 40 HEAB CCc1nc2sc([C@@H](c3ccc(F)cc3)N3CCC(C(N)=O)CC3)c(O)n2n1 22853760 PLWUDYMXRWCRPX-OAHLLOKOSA-N 403.483 2.485 0 40 HEAB COc1ccc(-c2noc(CCCCCNC(=O)CCSCC(N)=O)n2)cc1 23073938 MSVUKTFVRHWHSZ-UHFFFAOYSA-N 406.508 2.183 0 40 HEAB Cn1nc2c(c1NC(=O)C1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)CCC2 23135727 BXOLVVVAFRCDJV-UHFFFAOYSA-N 406.483 2.087 0 40 HEAB Cc1ccc(Cl)cc1N1CCN(CCOc2ccc(S(N)(=O)=O)cc2)CC1 27346488 YQXGBHXPYJKNMN-UHFFFAOYSA-N 409.939 2.497 0 40 HEAB COc1ccc([C@H](CC(=O)N2CCN(C(=O)c3cccs3)CC2)NC(C)=O)cc1 30780360 FFTDJIHQGIUORJ-SFHVURJKSA-N 415.515 2.309 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)CCN2CCSC2=O)cc1 32787468 UQKWKIHFCHAEJI-CQSZACIVSA-N 413.565 2.453 0 40 HEAB COC(=O)C1=C(CN2CCCC[C@@H]2C)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 34087019 JEWBGQYMZCBVPN-DJJJIMSYSA-N 403.479 2.359 0 40 HEAB CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2ccc(C(F)(F)F)cn2)CC1 36429265 ALKBZICMICMCSS-UHFFFAOYSA-N 418.485 2.251 0 40 HEAB COC(=O)C1=C(C)Nc2sc(C(N)=O)c(N)c2[C@@H]1c1ccc(OC)c(OC)c1 39327069 BCVOQIRTHOWAJB-CYBMUJFWSA-N 403.460 2.451 0 40 HEAB C[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCC[C@@H]1c1ccsc1 48275661 PKKLOVRVTFARJH-KBXCAEBGSA-N 407.561 2.280 0 40 HEAB O=c1n(Cc2ccc(Cl)cc2)nc2c(S(=O)(=O)N3CCCCC3)cccn12 49006289 IFSLKLHPLQHVLK-UHFFFAOYSA-N 406.895 2.372 0 40 HEAB CC[C@@]1(c2ccc(NC(=O)c3ccc(CNC(N)=O)cc3)cc2)CCC(=O)NC1=O 54199172 WEUDZNXPQWJTMR-QFIPXVFZSA-N 408.458 2.192 0 40 HEAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)N1CCCCC1 57426780 ZVLHDQAJOSWTQT-UHFFFAOYSA-N 401.463 2.425 0 40 HEAB O=C(C[C@H]1C(=O)OC[C@H]2CCCCN12)Nc1ccc(I)cc1 58160526 IGNIAFHNLCEPTI-KGLIPLIRSA-N 414.243 2.400 0 40 HEAB Cc1ncc(-c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)c(N)n1 65567887 VHXBJKCMMDYOSW-UHFFFAOYSA-N 417.516 2.179 0 40 HEAB COCc1cc(=O)n(CC(=O)Nc2cc(Cl)ccc2OC)c(N2CCCC2)n1 67257043 FFAUNARADKUOOD-UHFFFAOYSA-N 406.870 2.291 0 40 HEAB O=C(Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccncc2)cc1)c1ccco1 67896775 WSQHXKRQLCWEES-WIYYLYMNSA-N 407.426 2.388 0 40 HEAB biogenic,in-vitro Cc1ccc2c(CC(=O)N[C@@H]3CS(=O)(=O)C[C@@H]3N3CCCCC3)coc2c1C 69981091 GUTZEMSETPCQCK-MOPGFXCFSA-N 404.532 2.360 0 40 HEAB COc1cc(CNC(=O)C2CN(C(=O)c3ccc(F)c(F)c3)C2)cc(OC)c1OC 70655768 KBIXNQVPXWZHHW-UHFFFAOYSA-N 420.412 2.379 0 40 HEAB O=S(=O)(c1cncc(Br)c1OCc1ccccc1)N1CCNCC1 72210907 ZWPQEARSEOFLEF-UHFFFAOYSA-N 412.309 2.017 0 40 HEAB CNc1cc([C@H]2CCCN(C(=O)c3cc(C4CC4)on3)C2)nc(CN(C)C(C)=O)n1 72370168 ALHLXGSMJKATQM-HNNXBMFYSA-N 412.494 2.382 0 40 HEAB COc1ncc([C@]2(O)CC[C@H]3CN(Cc4cccc(OC)c4OC)C[C@H]32)c(OC)n1 72392594 GSJIWGWUAIFMHL-WTBBCNCBSA-N 415.490 2.241 0 40 HEAB O=C(N[C@@H]1CCS(=O)(=O)C1)C1(Cc2cc(-c3ccccc3F)no2)CCOCC1 72393543 PBWKWHUDPCYDDZ-CQSZACIVSA-N 422.478 2.123 0 40 HEAB CN1CC(=O)N(c2cnn(C)c2)C[C@]12CCN(C(=O)c1ccc3ccccc3c1)C2 96050396 HKGVNBXXJINBSI-HSZRJFAPSA-N 403.486 2.137 0 40 HEAB CCc1ccc(N2C(=O)CN(CCc3ccccc3F)[C@H]3CS(=O)(=O)C[C@H]32)cc1 96355824 AMXVUDSWJMONBI-LEWJYISDSA-N 416.518 2.445 0 40 HEAB COc1ccc(N([C@H](C)C(=O)NCc2ccc(C)cc2)S(C)(=O)=O)cc1OC 220230005 UPFQQVKAINCCOA-OAHLLOKOSA-N 406.504 2.483 0 40 HEAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCOc1cccc2ccccc12 223524954 RZAXFJPBSWHQSR-UHFFFAOYSA-N 410.451 2.180 0 40 HEAB COC(=O)c1ccc(CS(=O)(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1 223657943 LCYCDYGNQIIZRJ-UHFFFAOYSA-N 401.444 2.485 0 40 HEAB C[C@H](Oc1ccccc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224327047 FFOBOIYULQSMSH-KRWDZBQOSA-N 418.515 2.434 0 40 HEAB Cc1ccccc1OCCNC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 224478361 YVZNSVDBOJZRTO-SFHVURJKSA-N 424.906 2.371 0 40 HEAB CNc1nc([C@H]2CCN(C(=O)c3ccc(COC)cc3)C2)nc2c1CN(C(C)=O)CC2 257223736 DYQHKFPRKCCRGU-SFHVURJKSA-N 423.517 2.199 0 40 HEAB Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)CCc3nc4ccccc4[nH]3)C2)ncn1 257286258 PKXSDGAPWFGWIC-JOCHJYFZSA-N 408.506 2.084 0 40 HEAB C[C@H]1Cc2ccccc2N1CCCNC(=O)CN(C)S(=O)(=O)c1ccccc1 260801510 ZXHQAHIPSXDRIZ-KRWDZBQOSA-N 401.532 2.265 0 40 HEAB COc1ccc(CN2CCO[C@]3(CN(C(=O)C4CC4)C[C@@H]3c3cccnc3)C2=O)cc1 306132302 LELJBSVZJWZQTL-QPPBQGQZSA-N 421.497 2.224 0 40 HEAB O=C(NCc1ccccc1)c1nnc2n1C[C@@H]1CN(C(=O)c3ccc(F)cc3)C[C@H]1C2 306142586 XDWCRSFHHRNSQB-MSOLQXFVSA-N 419.460 2.292 0 40 HEAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)NC[C@H]1CCCO1 408536190 YMMYIZHURYXUPP-QGZVFWFLSA-N 408.451 2.301 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cccc(NC(C)=O)c2)cc1C 408584049 LHAUKSGKJMCJGF-ZDUSSCGKSA-N 405.476 2.268 0 40 HEAB Cc1ccc(SCC(=O)N2CCC3(CC2)C[C@@H](CN2CCN(C)CC2)O3)cc1 503807581 XJRWYCWOZYQNQZ-IBGZPJMESA-N 403.592 2.485 0 40 HEAB Cc1ccc(N2C[C@H](C(=O)NCc3nnc4n3C[C@H](C(F)(F)F)CC4)CC2=O)cc1 575607761 PARBCINVNQMUED-ZIAGYGMSSA-N 421.423 2.381 0 40 HEAB CN(C)CCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)c1 585281799 AURULTCFCDDOEF-GOTSBHOMSA-N 418.509 2.143 0 40 HEAB O=C1NCCOCCOc2ccc(C(=O)N3CCC[C@@H]3CO)cc2Cc2cccc1c2 643576342 XSHYRXHALXDSQY-OAQYLSRUSA-N 424.497 2.013 0 40 HEAB CC(=O)OC[C@@]1(CC(=O)N2CCOCC2)CCCN1C(=O)/C=C/c1ccccc1F 643587068 RXGQLYKUURSURJ-DORXLWPQSA-N 418.465 2.012 0 40 HEAB COc1ccc(CN2CCO[C@@]3(CO[C@@H](C(=O)N4CCC(C)(OC)CC4)C3)C2)cc1 2056226042 ILFNWMPGZKBYFX-NFBKMPQASA-N 418.534 2.083 0 40 HEAB COc1cccc([C@H]2C(C(=O)OCC(C)C)=C(C)Nc3c2c(=O)n(C)c(=O)n3C)c1 2706622 FGNBZVGLRNOKHU-KRWDZBQOSA-N 413.474 2.123 0 40 HEAB CN(Cc1cccs1)C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 3441077 VGZYLGKVKHCPRM-UHFFFAOYSA-N 408.545 2.360 0 40 HEAB CCN(CC)CCNC(=O)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 4272349 GNMSXHQUIWFCJC-UHFFFAOYSA-N 412.534 2.295 0 40 HEAB O=C(CN(C[C@H]1CCCO1)C(=O)CCC(=O)Nc1ccccn1)NCc1ccccc1 4848180 DVYSCEDSKIGPOZ-LJQANCHMSA-N 424.501 2.124 0 40 HEAB COc1ccc(C)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC 5241842 MOFCYZBXPNYJDJ-UHFFFAOYSA-N 420.487 2.285 0 40 HEAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)C1=O 5450039 ZHIXRWNLRRKLRS-JOCHJYFZSA-N 407.426 2.310 0 40 HEAB O=C(O)COc1ccc(I)cc1I 5700736 NCMZZPMWCNKRJG-UHFFFAOYSA-N 403.941 2.359 0 40 HEAB Cc1cc2c(cc1NS(=O)(=O)c1ccc3c(c1)CCCC3)n(C)c(=O)c(=O)n2C 6913846 XXULPCZFMVXIHE-UHFFFAOYSA-N 413.499 2.225 0 40 HEAB Cc1noc(C)c1CSCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 7654039 LWKDFLIYGDIPKW-UHFFFAOYSA-N 409.533 2.058 0 40 HEAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)N1CCNC1=O 7833734 HUDXOGTZGBQAHR-WFASDCNBSA-N 419.482 2.296 0 40 HEAB O=C(NCc1nnnn1-c1ccc(F)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 9571066 WJQSTGNKNZVTCK-GFCCVEGCSA-N 414.828 2.124 0 40 HEAB O=S(=O)(NCc1nnnn1-c1ccc(F)cc1)c1ccccc1C(F)(F)F 9571280 GLBFXTXLPBYLPN-UHFFFAOYSA-N 401.345 2.299 0 40 HEAB COC(=O)CCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9576630 GUFGGQRDHFFSDP-UHFFFAOYSA-N 402.900 2.198 0 40 HEAB CC(=O)c1ccc(NC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)cc1 9597184 ATUNLPNAZQWEER-WMZOPIPTSA-N 422.890 2.305 0 40 HEAB COC(=O)c1ccc([C@@H]2c3c(-c4ccccc4)nnc(O)c3Nc3nnnn32)cc1 10232545 BTLXLNHTKGDUTG-QGZVFWFLSA-N 401.386 2.317 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(C)c(NS(C)(=O)=O)c1 10315167 KKKCYRRGUUYALH-UHFFFAOYSA-N 422.459 2.423 0 40 HEAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc(F)c(Cl)c1 12235988 UZAQDCANXYVYAH-GFCCVEGCSA-N 421.903 2.453 0 40 HEAB CCN1CCC2(CC1)CN(C(=O)[C@@H]1CCS(=O)(=O)C1)Cc1cc(C)ccc1O2 12365237 WIEVCVNEDGJHGR-QGZVFWFLSA-N 406.548 2.005 0 40 HEAB CC(=O)N1C[C@@H](C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)Oc2ccccc21 12593777 FKJRDGZERDDQTD-NRFANRHFSA-N 420.469 2.307 0 40 HEAB COc1cc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)ccc1OCc1c(C)noc1C 12791972 VOZITMKVCZRLIY-HNNXBMFYSA-N 408.476 2.138 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCc3ccco3)c2c1 12800098 CDRGOCGRGPLWQD-UHFFFAOYSA-N 417.487 2.124 0 40 HEAB COc1ccc(-n2nnnc2SCC(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc1 12801392 AYHIEMSFCHHRPR-KRWDZBQOSA-N 424.530 2.154 0 40 HEAB COc1ccc(C)cc1N1C[C@H](C(=O)NCCCN2CCCCCC2=O)CC1=O 12855212 KUQQKEMSLVUJOP-QGZVFWFLSA-N 401.507 2.265 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NC3CC3)cc2)c1 12905800 FEJYBSGWWRDTHP-UHFFFAOYSA-N 402.472 2.186 0 40 HEAB O=C(NCc1ccnc(N2CCOCC2)c1)N1CCN(Cc2cccs2)CC1 12984151 LWVNPXWYLZWLAG-UHFFFAOYSA-N 401.536 2.007 0 40 HEAB COc1cc2c(cc1OC)CN(c1ccc(S(=O)(=O)N3CCCC3)cn1)CC2 13096438 NHZCBQSTQKLPIW-UHFFFAOYSA-N 403.504 2.446 0 40 HEAB Cn1c(=O)n(CCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)c2ccccc21 14773433 IYCVGCUWUMHWTC-UHFFFAOYSA-N 407.879 2.426 0 40 HEAB COc1ccc(OCCN(C)S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1 15330949 QBGYUUVUZZYNJV-UHFFFAOYSA-N 404.488 2.304 0 40 HEAB C[C@@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16022220 SXVOGORCJGPMFL-ZPDOKQEQSA-N 409.873 2.323 0 40 HEAB Cc1ccc(C(C)C)c(OCCNC(=O)Cc2nc3[nH]c4c(c(=O)n3n2)CCCC4)c1 19134384 FACZLXQCBBSWLZ-UHFFFAOYSA-N 423.517 2.466 0 40 HEAB Cc1ccc(C(=O)N2CCc3nc([C@@H]4CCCN4C(=O)C4CC4)[nH]c(=O)c3C2)s1 19216974 TZLKDQPTKNSGIA-INIZCTEOSA-N 412.515 2.412 0 40 HEAB Cc1csc2c([C@@H]3CCCN(C(=O)CCCN4C(=O)CNC4=O)C3)nc(C)n12 19240403 YPWSQQJGDCXVRJ-CQSZACIVSA-N 403.508 2.051 0 40 HEAB COc1ccccc1CC(=O)NC1CCN(C(=O)Cn2ccc3ccncc32)CC1 19569735 ATAATSDFNOVHPM-UHFFFAOYSA-N 406.486 2.395 0 40 HEAB CNc1cc([C@H]2CC(=O)N(C)C2)nc(C2CCN(C(=O)COc3ccccc3)CC2)n1 19697369 YHPNXZSBOUWZAR-KRWDZBQOSA-N 423.517 2.249 0 40 HEAB C[C@@H](Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)C(=O)N1CCNC1=O 21702497 DWBIEQDLTBRYTA-GOSISDBHSA-N 407.518 2.361 0 40 HEAB O=C(CSc1nnc(Cn2ccc(=O)[nH]c2=O)o1)c1ccc(Cl)cc1Cl 21704337 JFFAXYWXXOAQLA-UHFFFAOYSA-N 413.242 2.250 0 40 HEAB COC[C@@H](C)NC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 22233802 AGNAWBDAGFFZSP-OAHLLOKOSA-N 424.494 2.322 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)NC[C@@H]1CCCO1 22248526 HDOZVQXSLWEKOO-AWEZNQCLSA-N 404.916 2.045 0 40 HEAB CC(=O)N[C@@H](CC(=O)N1C[C@@H](C(=O)N(C)C)Oc2ccccc21)c1cccs1 22281971 CPKCKPQPJWLYBJ-YOEHRIQHSA-N 401.488 2.198 0 40 HEAB COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[nH]c(=O)c32)cc1 22610134 HEZJLYMLPBEIHX-HNNXBMFYSA-N 411.462 2.079 0 40 HEAB O=C1N[C@@H](Cc2ccccc2)C(=O)N1CN1CCN(C/C=C/c2ccccc2)CC1 23257489 AEWDFKWOWKBCGE-CGIBVWHJSA-N 404.514 2.438 0 40 HEAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)S(=O)(=O)Cc1ccc(F)cc1 25367924 FFSRGPWPBYQZSV-UHFFFAOYSA-N 405.451 2.041 0 40 HEAB CCN1CCN(CCCNS(=O)(=O)c2ccc(Br)c(C)c2)CC1 32916509 GBIPFILTJRYLNY-UHFFFAOYSA-N 404.374 2.063 0 40 HEAB CC(C)(C)OC(=O)CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 36437887 DKFXKCDBZNSZGP-UHFFFAOYSA-N 408.442 2.353 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 38834503 RNCBYTXZNPWHJU-SFHVURJKSA-N 418.471 2.419 0 40 HEAB CCN(CC)C(=O)CN1CCCN(C(=O)c2cccnc2OCC(F)(F)F)CC1 40120313 PJJGRKWFORAZOS-UHFFFAOYSA-N 416.444 2.039 0 40 HEAB COC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(OC)cc1 41157420 QNAKSWKKKBLIRS-IRXDYDNUSA-N 410.536 2.251 0 40 HEAB COC(=O)CN(Cc1cc(OC)cc(OC)c1)C(=O)[C@@H]1CC(c2ccccc2)=NO1 57995103 TUXBVEOPYZDWJX-FQEVSTJZSA-N 412.442 2.399 0 40 HEAB CN1CCN(Cc2ccccc2CNC(=O)NC[C@H](O)c2ccc(F)cc2F)CC1 58168304 BYMNEDRLAOGHJP-NRFANRHFSA-N 418.488 2.245 0 40 HEAB Cc1ccc([C@H](CNC(=O)C2CCN(C(=O)N3CCCC3)CC2)N2CCOCC2)o1 58953322 WFGVYHNCXNJFBY-IBGZPJMESA-N 418.538 2.005 0 40 HEAB CCn1nc(C)c(NC(=O)c2nc(N3CCOCC3)ncc2Br)c1C 72243013 QMKAQNMIXNXLNB-UHFFFAOYSA-N 409.288 2.161 0 40 HEAB C[C@@H](NC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccc2c(c1)OCO2 80337722 ITSZOWJGWMHTQD-MRXNPFEDSA-N 410.474 2.270 0 40 HEAB CC(C)NC(=O)CN(C)C1CCN(c2nc(-c3ccncc3)nc3c2CCC3)CC1 89885237 ILIVEOONLHEVLB-UHFFFAOYSA-N 408.550 2.453 0 40 HEAB CCC(C)(C)NC(=O)Cn1c(=O)c(Br)cn(Cc2ccccc2)c1=O 89942011 DCKZFZKJGCMONG-UHFFFAOYSA-N 408.296 2.126 0 40 HEAB Cc1ccc(C(=O)NC2CC2)cc1NC(=O)C(=O)Nc1c[nH]nc1-c1ccccn1 95461125 QGJLJUBXXJKAIE-UHFFFAOYSA-N 404.430 2.250 0 40 HEAB O=C(Nc1cc2ccccc2oc1=O)C1CCN(c2cc(-n3cncn3)ncn2)CC1 96105229 XSVDBTFRLHTVNU-UHFFFAOYSA-N 417.429 2.019 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]21)Nc1ccccc1 101169582 BYKVUQXTJNWEML-HZPDHXFCSA-N 401.785 2.411 0 40 HEAB C[C@@H]1[C@@H](NC(=O)[C@@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2Cl)CCC[C@H]1C 195530434 SSHTUNBPVFPNPK-JBBSTSQOSA-N 416.927 2.474 0 40 HEAB CCOC(=O)Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NC)cc2)cc1 222879088 CBECKRHPCWMLOJ-UHFFFAOYSA-N 404.488 2.272 0 40 HEAB CC[C@@H](C(=O)Nc1nnc(SC)s1)N(c1cccc(OC)c1)S(C)(=O)=O 224549940 KARNDTYZWOZJTO-LBPRGKRZSA-N 416.550 2.452 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1N(C)S(=O)(=O)c1ccc2c(c1)OCCO2 224846167 WFYCKYBLIFHSKL-UHFFFAOYSA-N 423.443 2.087 0 40 HEAB CC(=O)N1CCN(CC(=O)Nc2cn(C)nc2C)[C@@H](c2ccc(OC(C)C)cc2)C1 257306116 SSZBQZXFYXALEC-OAQYLSRUSA-N 413.522 2.360 0 40 HEAB CNC(=O)c1cccc([C@@H]2CNCCN2CC(=O)Nc2ccc(N3CCCC3)cc2)c1 257340017 ZEDGHSZCJWXKNL-QFIPXVFZSA-N 421.545 2.231 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCc2ccc(OC)cc2)cc1 408605618 NDTWIRRCSYWZAC-HNNXBMFYSA-N 406.504 2.120 0 40 HEAB CCOC(=O)N1CCN(CC2=CC(C)(C)N3C(=O)C(=O)c4cc(OC)cc2c43)CC1 584906279 SRWYIWANWFGWFW-UHFFFAOYSA-N 413.474 2.174 0 40 HEAB Cn1cncc1CN1CC[C@H]2[C@H](CC(=O)NCc3cc(F)cc(F)c3)OC[C@H]2C1 585109506 UZMIWURLPLPMTC-YSGRDPCXSA-N 404.461 2.242 0 40 HEAB O=C(N[C@H]1CCN(c2ccccn2)C1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1 677117058 QKDICVLMGLYIKK-HNNXBMFYSA-N 405.907 2.436 0 40 HEAB O[C@H]1[C@H](NCc2ccc3c(c2)OCO3)[C@H]2CO[C@H](O2)[C@@H]1n1cc(-c2ccccc2)cn1 952844985 XIWYDCKGLMENKU-FWKCKQQBSA-N 421.453 2.094 0 40 HEAB biogenic,in-vitro Cc1cc(N2CCN(c3ncc(Br)cn3)CC2)nc(N2CCCC2)n1 1888863841 FIOLLIXZUBEHGZ-UHFFFAOYSA-N 404.316 2.264 0 40 HEAB Cc1cc(C)n(-c2cc(N3C[C@H]4CN(S(=O)(=O)c5ccccc5)C[C@H]4C3)ncn2)n1 2086896861 QRDKKMATGOTBDP-HDICACEKSA-N 424.530 2.036 0 40 HEAB O=C1C[C@@H](Cn2cc(Cn3cnc4ccccc4c3=O)nn2)CN1Cc1ccccc1 2087110375 XXMCMOMIMNBWJR-GOSISDBHSA-N 414.469 2.085 0 40 HEAB CC(C)CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1 828798 WZORQUPVHHPYPC-AWEZNQCLSA-N 418.519 2.001 0 40 HEAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(OC)cc1OC 2626699 XTPOGVIYODSBGC-GOSISDBHSA-N 404.488 2.419 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)COC)C2)cc1Cl 4944031 OTPOJEPYWJNGIG-KBPBESRZSA-N 418.943 2.291 0 40 HEAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O 5218662 SZENFVCQUXDJJZ-IBGZPJMESA-N 403.341 2.099 0 40 HEAB CCOc1ccc2nc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)[nH]c2c1 5667526 BOGWWQAOCVCKKM-UHFFFAOYSA-N 406.489 2.340 0 40 HEAB COc1ccc(CC(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1OC 6424328 GGWFSVIIXJXPGD-CYBMUJFWSA-N 401.415 2.223 0 40 HEAB CCCCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1 6510466 DXFNHRVSKZHDET-UHFFFAOYSA-N 410.521 2.154 0 40 HEAB O=C(CSc1ccncc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 7106729 FOWKYOZWDMBSBD-UHFFFAOYSA-N 417.556 2.196 0 40 HEAB NC(=O)[C@@H]1CCCN(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)C1 7327703 DQCGOHXTWMIVRW-GFCCVEGCSA-N 403.483 2.235 0 40 HEAB C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O 7560681 JEWYBICADLUSSF-QFIPXVFZSA-N 413.474 2.275 0 40 HEAB O=C(c1cc(=O)c2ccccc2o1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 7805500 XIVNGUAZDSPHNY-UHFFFAOYSA-N 416.430 2.079 0 40 HEAB Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3c(C)cccc3C)CC2=O)cc1 8038324 OECNCDUKKCROIQ-GOSISDBHSA-N 423.469 2.287 0 40 HEAB Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 8156695 MLZLCMKMEVCGMO-UHFFFAOYSA-N 400.489 2.368 0 40 HEAB COc1ccc(C[C@@H](NC(=O)CC[C@@H]2NC(=O)NC2=O)c2ccc(OC)cc2)cc1 9315591 KSPGYFVETJZEGU-RBUKOAKNSA-N 411.458 2.092 0 40 HEAB O=C(N[C@@H]1CCOc2ccccc21)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 10219192 XMDZAUSLTROEMQ-QFBILLFUSA-N 416.499 2.398 0 40 HEAB COc1cc(C(=O)Nc2cccc(S(=O)(=O)NC3CC3)c2)cc(OC)c1OC 11229084 INQHLPANDJXXFF-UHFFFAOYSA-N 406.460 2.405 0 40 HEAB COCCNC(=O)CN1N=C(c2ccc(OC)cc2)Cn2c(cc3ccccc32)C1=O 12113624 YOZYGVSRLKTZMM-UHFFFAOYSA-N 420.469 2.273 0 40 HEAB COc1ccc(CCNC(=O)C(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)cc1 12342481 SGKNOMACAQHHLN-UHFFFAOYSA-N 407.470 2.218 0 40 HEAB C[C@H](OC(=O)c1ccc(NC(N)=O)cc1)C(=O)N1c2ccccc2NC(=O)C1(C)C 12853960 YDCQFHWBLJVMPH-LBPRGKRZSA-N 410.430 2.486 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 12892615 LAMJRWBFSBQOLQ-UHFFFAOYSA-N 416.499 2.303 0 40 HEAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)S(=O)(=O)c1ccccc1 14242457 NGGLSMJBJOQYMJ-UHFFFAOYSA-N 403.460 2.151 0 40 HEAB COc1ccc(OC)c(NC(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c1 15842970 SKPPBASRHSATDD-GFCCVEGCSA-N 404.444 2.269 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N[C@H](C)CCc2ccccc2)c1 16576300 RSILKUAWFIHBEA-MRXNPFEDSA-N 420.531 2.462 0 40 HEAB CCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 19288086 CDBXEUCCBDCWKJ-UHFFFAOYSA-N 422.529 2.070 0 40 HEAB COc1ccccc1CN1CCc2c(nc([C@H]3CCN(C(=O)C4CC4)C3)[nH]c2=O)C1 19570667 RHLMTFCEBDASMN-KRWDZBQOSA-N 408.502 2.063 0 40 HEAB Cc1ccc([C@@H](CNC(=O)c2cnc3c(C)cccn3c2=O)N2CCOCC2)cc1 19714659 VPSWHVYJKBNMRM-HXUWFJFHSA-N 406.486 2.115 0 40 HEAB Cc1nccn1CCC1CCN(C(=O)C[C@@H]2NC(=O)N(C3CCCCC3)C2=O)CC1 19717688 JFVMPCHJQVMTCO-IBGZPJMESA-N 415.538 2.463 0 40 HEAB COC(=O)[C@@H]1CCCCN1CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F 21329313 PBFUAIWKEXANQO-LSDHHAIUSA-N 413.396 2.320 0 40 HEAB CC(=O)N[C@@H](CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccs1 32878709 MOCKNHGYEOCNBV-KRWDZBQOSA-N 415.515 2.389 0 40 HEAB Cc1occc1-c1nnc(SCC(=O)NC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)n1N 34889462 BYWLMOYGAZJADU-COPLHBTASA-N 406.512 2.303 0 40 HEAB O=C(Cn1nc2c(Oc3ccccc3)nc3ccccc3n2c1=O)NC[C@H]1CCCO1 35425176 RBDCEFDWLNLBEC-MRXNPFEDSA-N 419.441 2.132 0 40 HEAB COc1ccc(N2C(=O)CN([C@@H](C)c3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 36080535 AHWNNZCQRGKKMN-RYGJVYDSSA-N 400.500 2.271 0 40 HEAB CC(=O)c1cccc(NC(=O)COc2coc(CN3CCSCC3)cc2=O)c1 44901599 XBROJHPYMLVNDW-UHFFFAOYSA-N 402.472 2.409 0 40 HEAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)NCc2ccccc2-n2ccnc2)cc1 44902843 KHAJXXZVFTWUBO-UHFFFAOYSA-N 413.503 2.045 0 40 HEAB CC(=O)Nc1cccc(NC(=O)COc2coc(CN3CCSCC3)cc2=O)c1 44916540 OTHBLRXPJHNYGH-UHFFFAOYSA-N 417.487 2.165 0 40 HEAB O=c1[nH]c(CNc2ccc(Cl)cc2)nn1Cc1nnnn1-c1ccc(F)cc1 44922157 AXASAUJJVUATJK-UHFFFAOYSA-N 400.805 2.000 0 40 HEAB O=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2nc(-c3ccsc3)no2)CC1 49574757 JDUOPDJVSUVFQV-KRWDZBQOSA-N 412.471 2.282 0 40 HEAB CC[C@@H](C)NC(=O)Cn1c(=O)n(Cc2cccc(OC)c2)c(=O)c2sccc21 57426819 XBTJVXAQXKDVKD-CYBMUJFWSA-N 401.488 2.196 0 40 HEAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(c2ccccc2O)CC1 57435544 IGDGPGJGLYWJOW-SFHVURJKSA-N 410.518 2.378 0 40 HEAB Cc1cc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3ccccc32)no1 57473199 WURCLJDWSBWXDO-UHFFFAOYSA-N 410.455 2.403 0 40 HEAB COCCCN1CCC(NC(=O)Cn2c(S)nnc2-c2cccc(C)c2)CC1 65610166 OTCIQZHIVHNFLP-UHFFFAOYSA-N 403.552 2.159 0 40 HEAB CCCNC(=O)c1nsc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1N 67334864 AUXACXRVUXEIOP-UHFFFAOYSA-N 407.927 2.481 0 40 HEAB O=C(CN1C(=O)CCOc2ccccc21)NCCNc1ccc(C(F)(F)F)cn1 69950433 MJJRJCAWLQMTBJ-UHFFFAOYSA-N 408.380 2.444 0 40 HEAB CN(C)C(=O)c1cc(NC(=O)C(=O)NCc2cccc(COC(C)(C)C)c2)ccn1 79023743 WNPZOKMGSWFBMU-UHFFFAOYSA-N 412.490 2.353 0 40 HEAB O=c1n(CCNS(=O)(=O)c2ccc(Cl)s2)nc(-c2ccco2)n1C1CC1 211075967 OAJBHVNKBXSQKC-UHFFFAOYSA-N 414.896 2.333 0 40 HEAB O=C(O)[C@]1(CO)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218182560 DZEFGOSBHGYSIC-SOLBZPMBSA-N 410.831 2.072 0 40 HEAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCC2)c1)Cc1ccccc1 224639046 WGRAULZRUGKROG-UHFFFAOYSA-N 415.559 2.360 0 40 HEAB CCS(=O)(=O)C1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc(C)c3)cc2)C1 225746945 XAMHDSSMVQQQGC-UHFFFAOYSA-N 422.528 2.055 0 40 HEAB COC(=O)[C@H](NC(=O)[C@H]1C[C@H]2CC[C@H]1C[C@@]21NC(=O)c2ccccc2O1)C(C)C 248245148 QEFWPJWNFLATEH-JKIRJROASA-N 400.475 2.255 0 40 HEAB COc1cccc2c1OC1(CCN(CC(=O)N3CCOCC3)CC1)[C@H]1CCCO[C@H]21 257265033 LWZOPJTWQIOFRY-GHTZIAJQSA-N 416.518 2.249 0 40 HEAB CNC(=O)Cc1c(C)nc([C@@H]2CCN(C(=O)c3cccc(OC)c3OC)C2)nc1C 257267151 MGDSQLVZYWXYOQ-OAHLLOKOSA-N 412.490 2.029 0 40 HEAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)OCO2 408704022 INQRSPRINKJKRC-UHFFFAOYSA-N 420.443 2.298 0 40 HEAB COc1cccc(OC)c1C(=O)N1CCC(C(=O)Nc2ccc(C(N)=O)cc2)CC1 409016039 AZGZOPIIZMPISO-UHFFFAOYSA-N 411.458 2.294 0 40 HEAB CS(=O)(=O)N1CCC(CNC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1 513995281 VMGAKTGRVGIAHZ-UHFFFAOYSA-N 411.421 2.315 0 40 HEAB O=C(CN1C(=O)COc2cc(Br)ccc21)N1CC[C@@H](C2CCOCC2)C1 535894105 YCDHQVZKNPGDFK-CQSZACIVSA-N 423.307 2.450 0 40 HEAB CCN1C[C@@H](COCc2ccccn2)[C@]2(CCN(C(=O)c3nnsc3C)C2)C1 585103145 RWAKBQDUSYTSIE-OXJNMPFZSA-N 401.536 2.242 0 40 HEAB CCc1cc(C(=O)NS(=O)(=O)c2cc3c(cc2C)NC(=O)[C@H](C(C)C)O3)no1 585281067 DSXIJOFPXILPDM-INIZCTEOSA-N 407.448 2.020 0 40 HEAB CCC(=O)N1CCCCC2(C(=O)NC)CCN(CC2)C(=O)c2ccccc2OCC1 643574547 ZTCRUACCLYSTHV-UHFFFAOYSA-N 415.534 2.456 0 40 HEAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NC[C@@H](O)CO)ccc21 643576232 UDBDNGDEKVADMG-OAQYLSRUSA-N 419.566 2.297 0 40 HEAB CS(=O)(=O)N1CCC[C@H](c2nnc3sc(-c4c[nH]c5ccccc45)nn23)C1 1505838422 CSSGKLKDZGCEQF-NSHDSACASA-N 402.505 2.473 0 40 HEAB C[C@@H](NCc1ccccc1CN1CCC[C@@H]1CO)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 1615058904 SGRBSBFVFYZVFL-DNVCBOLYSA-N 408.502 2.024 0 40 HEAB COc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1 4814944 UNQXLABZJJVUES-UHFFFAOYSA-N 401.448 2.078 0 40 HEAB Cn1c(=O)n(Cc2ccccc2F)c(=O)c2c1nc1n2CCN1c1ccc(F)cc1 6749054 QDDQECZVJVLHKQ-UHFFFAOYSA-N 409.396 2.375 0 40 HEAB Nc1cc(N)nc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n1 6821889 KRLBNTGFGXNKCS-CYBMUJFWSA-N 401.492 2.258 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(C)cc1 6841574 QWTNIHBDXWQNFB-UHFFFAOYSA-N 420.487 2.042 0 40 HEAB C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)CS2 7768636 ZEEUOZDNIHTQQB-APWZRJJASA-N 423.560 2.254 0 40 HEAB COC(=O)c1c(NC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)sc2c1CCC2 7780898 ACPQIQFPIFNXEM-GIPWTMENSA-N 419.503 2.463 0 40 HEAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N(C)Cc1cnn(Cc3ccccc3)c1)C2=O 8265596 GQCXVEVGWZUIBN-SBUREZEXSA-N 423.517 2.391 0 40 HEAB CCCCn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2c1=O 8767244 ZUDMIDZHJOCDHR-UHFFFAOYSA-N 408.458 2.388 0 40 HEAB CC(=O)c1cc2c(cc1NC(=O)[C@@H]1CCC(=O)N1[C@H]1OC(=O)c3ccccc31)OCO2 9034061 QVOQUELJNHAFQI-KKSFZXQISA-N 422.393 2.417 0 40 HEAB biogenic COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc(Cl)c1OCC(=O)O 9356401 VQPMCGXYTJKISY-UHFFFAOYSA-N 422.825 2.466 0 40 HEAB CN(C)S(=O)(=O)c1cccc(C(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)c1 12506752 UGGZRJOJBPRWBB-SFHVURJKSA-N 416.478 2.329 0 40 HEAB COc1cc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)ccc1OCC(N)=O 12559240 SLHAHXMARIRAMR-HNNXBMFYSA-N 408.458 2.455 0 40 HEAB O=C([C@H]1Cc2cc(Cl)ccc2O1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12779802 ADWHGSRRZBJXJE-GOSISDBHSA-N 406.891 2.177 0 40 HEAB O=C(CCNS(=O)(=O)c1ccccc1F)NCc1cccc(NC(=O)C2CC2)c1 14198732 WJLANEZDAILYLX-UHFFFAOYSA-N 419.478 2.159 0 40 HEAB C[C@@H](NC(=O)c1ccco1)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 14228647 HDQSETRWVLJHMN-CYBMUJFWSA-N 413.430 2.004 0 40 HEAB NC(=O)Cc1csc(NC(=O)Cn2c(-c3ccc(Cl)cc3)n[nH]c2=S)n1 14332291 CMCVQMYVAWJPHS-UHFFFAOYSA-N 408.896 2.384 0 40 HEAB COc1cccc(/C=c2\sc3nc(=O)c(Cc4ccc(Cl)cc4)nn3c2=O)c1 16735464 HAXVIIAYGKITTJ-BOPFTXTBSA-N 411.870 2.312 0 40 HEAB COc1cc(NC(=O)COc2cc(C)nc(N3CCCC3)n2)cc(OC)c1OC 21360529 QTBQKGXTORPIQX-UHFFFAOYSA-N 402.451 2.429 0 40 HEAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CCN(Cc2ccncc2)CC1 21445779 ZKRBGWWBVPKPOB-UHFFFAOYSA-N 419.481 2.400 0 40 HEAB O=C(CSc1nnc(N2CCOCC2)n1C1CC1)Nc1ccnn1C1CCCC1 22239436 CTULNAWWVMMLPX-UHFFFAOYSA-N 417.539 2.492 0 40 HEAB COc1ccc([C@@H](CNC(=O)C(=O)Nc2c(C)cccc2C)N2CCN(C)CC2)cc1 22778552 VARYJVLEIDXWDK-OAQYLSRUSA-N 424.545 2.355 0 40 HEAB O=C(CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)o2)C1=O)N1CCCCC1 33375760 KDQZLJDOLKEYAL-QINSGFPZSA-N 405.476 2.165 0 40 HEAB C[C@@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 35388439 SZLOUMWZHCRIJH-ZIAGYGMSSA-N 420.000 2.403 0 40 HEAB Cc1ccc(SCCNC(=O)[C@@H](C)NS(=O)(=O)c2c(C)noc2C)cc1C 36393896 KWZFUWCBIOZPGN-CQSZACIVSA-N 411.549 2.484 0 40 HEAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN(C)C[C@H]1c1ccccc1 36423564 SQKZCSLSVGWOOF-SFHVURJKSA-N 403.504 2.331 0 40 HEAB O=C(Nc1nncs1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C1 40151520 VBRVQDQZVKRUIH-SECBINFHSA-N 404.876 2.370 0 40 HEAB COC(=O)c1ccc(NC(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1 61305686 JKJYBGYTITWEKD-UHFFFAOYSA-N 421.457 2.059 0 40 HEAB CCc1nnc(Nc2cccc([C@@H]3CCCN3C(=O)CN3CCOCC3)n2)s1 72375325 UOSUPQXLLMPAFC-HNNXBMFYSA-N 402.524 2.235 0 40 HEAB Cc1nc(C)c(C(=O)N[C@H](C)C(=O)N2Cc3ccccc3OC[C@@H]2CN(C)C)s1 72394917 OKTHZXYHRLYAQS-PBHICJAKSA-N 416.547 2.230 0 40 HEAB CN1C[C@H](NC(=O)c2nc3ccccc3s2)CCC[C@@H](C(=O)NC2CC2)CC1=O 96113255 BZAWGSLUSHAIBJ-UKRRQHHQSA-N 414.531 2.322 0 40 HEAB biogenic,in-vitro Nc1c(Cl)cc(S(=O)(=O)N2CCC[C@@H](n3cc(C(=O)O)cn3)C2)cc1Cl 97165188 NXGYPLZZTANLMU-SNVBAGLBSA-N 419.290 2.496 0 40 HEAB COc1ccc(S(=O)(=O)N(C)c2cc(C(=O)N3CCOCC3)ccc2C)cc1 224321483 IDTFSEYRYDGYRT-UHFFFAOYSA-N 404.488 2.301 0 40 HEAB O=C1[C@@H]2C[C@@H](O)CN2C2(CN(C3CCCCC3)C2)C(=O)N1Cc1ccccc1Cl 225391824 GQZLPEQCZHIBBJ-MJGOQNOKSA-N 417.937 2.031 0 40 HEAB biogenic,in-vitro O=C(NC[C@@](O)(c1ccco1)c1cccs1)C(=O)Nc1ccc2c(c1)OCCO2 245170851 XJBDBDGBQHAEFC-HXUWFJFHSA-N 414.439 2.103 0 40 HEAB O=C(COC(=O)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2)c1ccc(OC(=O)c2ccco2)cc1 408651982 CTIHZYDSVRETOF-JEKTVJEGSA-N 410.378 2.422 0 40 HEAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408654486 GURKULNPVRHIGU-DHMYTKHGSA-N 416.861 2.326 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1cccc(C(F)(F)F)c1 408663558 PYJMMTXHHDOTQF-NXKWAJLKSA-N 424.375 2.218 0 40 HEAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C 409170790 XGOIWGJYQCHNGG-WBVHZDCISA-N 415.563 2.461 0 40 HEAB Cc1cccc(OC[C@@]2(O)CN(Cc3cccc(OCCN(C)C)c3)CC[C@@H]2O)c1 585282100 HARDWZFJUAQUAF-ZEQRLZLVSA-N 414.546 2.312 0 40 HEAB Cc1nc(Nc2cnccn2)cc([C@@H]2CCCN2C(=O)/C=C/c2c(C)nn(C)c2C)n1 585291335 BCTLMBKTNFYNON-UCFODXPJSA-N 418.505 3.046 0 40 HEAB COCCNC(=O)c1nnc2n1CC[C@@]1(CC2)CCN(C(=O)[C@H]2CC[C@H](C)CC2)C1 1565556734 SIZQSIMZSWAJNA-DRSNIGMVSA-N 417.554 2.036 0 40 HEAB COc1cc(CC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc(OC)c1OC 3315590 FPAZMWTYEDBBPP-UHFFFAOYSA-N 403.387 2.166 0 40 HEAB Cc1cc(C)n2nc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc2n1 3357564 GNJUYLNPTSKMCK-UHFFFAOYSA-N 423.502 2.270 0 40 HEAB COc1ccc(CNC(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc1 3409224 PZPSRYRAFVIHMM-UHFFFAOYSA-N 411.863 2.225 0 40 HEAB CC(C)(C)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1=O 4975776 GRUDTYILVXZLPZ-OAHLLOKOSA-N 407.536 2.447 0 40 HEAB Cc1ccc(NC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)c(C)c1 7070315 OFMUCNBQFOWSAR-GOSISDBHSA-N 414.483 2.341 0 40 HEAB O=C(Nc1ccc(-n2cnnn2)cc1)c1ccccc1S[C@H]1CCS(=O)(=O)C1 8324896 LNVBLACXUHHWOI-HNNXBMFYSA-N 415.500 2.194 0 40 HEAB Cc1csc(CC(=O)N2CCN(C(=O)[C@H]3Cc4cc(Cl)ccc4O3)CC2)n1 8728600 AXLGYQCFTFULCI-MRXNPFEDSA-N 405.907 2.322 0 40 HEAB Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)c1C 9001022 AKVQIXCXAADSQT-UHFFFAOYSA-N 415.453 2.257 0 40 HEAB O=C(c1ccc(F)c(F)c1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 9824109 FXPRJYRKHSTDSS-UHFFFAOYSA-N 421.411 2.451 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)N(C)Cc2ccc(OC)cc2)Oc2ccccc21 10009256 XVDFKSTXQWHPSV-LJQANCHMSA-N 404.488 2.271 0 40 HEAB CC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(C(F)(F)F)cc4)c(C)cn23)n(C)c1=O 10271866 GQHOTFXDDFKKJW-UHFFFAOYSA-N 419.363 2.055 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)C2=C(c3ccccc3)SCCO2)cc1 12390501 NMSHNBDMELFCQO-UHFFFAOYSA-N 404.513 2.125 0 40 HEAB CC(C)n1ncc2cc(NC(=O)[C@@H](C)NS(=O)(=O)c3ccccc3F)cnc21 12819139 WXVREZAVXFXCKD-GFCCVEGCSA-N 405.455 2.457 0 40 HEAB CCC[C@H](C)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 13040057 XRMXXPYRYTUPFF-KRWDZBQOSA-N 407.580 2.177 0 40 HEAB CC(C)Oc1cc(S(=O)(=O)N(C)C)ccc1N1CC(=O)N(Cc2ccco2)C1=O 13688076 JFRAMBPFTLBPFS-UHFFFAOYSA-N 421.475 2.286 0 40 HEAB CCOC(=O)C1=C(COC(=O)Cc2ccc(OC)cc2)NC(=O)N[C@@H]1c1ccco1 18218269 PDXWVMDRGNMECU-LJQANCHMSA-N 414.414 2.245 0 40 HEAB CN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](c2ccccc2)C1 18232356 QUAIFCCTKIMVDK-LJQANCHMSA-N 421.950 2.476 0 40 HEAB CC(C)C(=O)N1CCC(c2cc(C(F)(F)F)c3c(=O)n(C)c(=O)n(C)c3n2)CC1 19744810 BMMHNXVNVZNCFK-UHFFFAOYSA-N 412.412 2.013 0 40 HEAB CN(C)CC(=O)N1CCC(Cc2nn(C)cc2C(=O)Nc2ccc(F)cc2)CC1 19754287 OOAQSNKIKJHYLL-UHFFFAOYSA-N 401.486 2.154 0 40 HEAB COC[C@H](C)NC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 22233805 AGNAWBDAGFFZSP-HNNXBMFYSA-N 424.494 2.322 0 40 HEAB Cc1ccc(S(N)(=O)=O)cc1C(=O)O[C@@H](C)C(=O)N[C@@H]1CCCc2ccccc21 24487287 RKDMRIDZSBMIOO-IFXJQAMLSA-N 416.499 2.382 0 40 HEAB COc1ccc(NC(=O)c2ccc(NC(=O)N[C@H]3CCS(=O)(=O)C3)cc2)cc1 32091549 ZOOSHCBCMXYVMD-INIZCTEOSA-N 403.460 2.256 0 40 HEAB Cc1cccc(C)c1NC(=O)CN(C)CCC(=O)N1CCN(c2ccccn2)CC1 32776724 GONKNZNOOPMPBO-UHFFFAOYSA-N 409.534 2.308 0 40 HEAB COC(=O)CNS(=O)(=O)c1ccc(NC(=O)c2cc(SC)ccc2C)cc1 32906389 YRMODLZWAYDSJV-UHFFFAOYSA-N 408.501 2.421 0 40 HEAB CCOc1ccc(S(=O)(=O)NCCS(=O)(=O)c2ccccc2)cc1OCC 32935794 XTLSHLKVLJREGL-UHFFFAOYSA-N 413.517 2.236 0 40 HEAB O=C(Cc1noc(C(=O)NCc2ccc3c(c2)OCO3)n1)Nc1ccc(F)cc1F 36354784 HDOZISKBHPLOTR-UHFFFAOYSA-N 416.340 2.188 0 40 HEAB COc1ccc(OC)c([C@@H]2c3[nH]cnc3CCN2C(=O)N[C@H](C(=O)O)C(C)C)c1 36369912 PFJIICOIIFTXSU-FUHWJXTLSA-N 402.451 2.193 0 40 HEAB biogenic CC[C@H](C)[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc2c(c1)OCO2)C(=O)OC 36596624 OILDWJOAASVCNK-WILYLXEWSA-N 414.462 2.383 0 40 HEAB biogenic CN(C(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl)[C@@H]1CCS(=O)(=O)C1 40074022 PNFAWBSNTNRCIO-DOMZBBRYSA-N 419.330 2.244 0 40 HEAB COC(=O)c1cnc(NC(=O)Cn2cnc3ccc(Br)cc3c2=O)s1 40131987 YMCSEYRLHJPGQT-UHFFFAOYSA-N 423.248 2.041 0 40 HEAB Cc1nc(-n2cccc2)sc1C(=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1 49006244 KMCLTYGLTKQOTN-UHFFFAOYSA-N 408.483 2.296 0 40 HEAB COC(=O)C[C@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccc(C)cc1 52781336 IZQNLKCDUCAWOM-SFHVURJKSA-N 402.472 2.462 0 40 HEAB O=C1NC(=O)[C@@](Cc2ccc(F)cc2)(C2CCN(c3ncnc4[nH]ccc34)CC2)N1 67975239 DIROBJHRHBZKSI-OAQYLSRUSA-N 408.437 2.134 0 40 HEAB CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)c(=O)c2cc3c(cc21)OCO3 70666298 UNZSFISGQNWTRB-KRWDZBQOSA-N 422.437 2.264 0 40 HEAB biogenic O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NC1(C(=O)O)CCCCC1 84451682 OBISQOVDHBCRQQ-UHFFFAOYSA-N 423.263 2.339 0 40 HEAB CS(=O)(=O)N1CCN(C(=O)C[C@@H](Cn2cccc2)c2ccc(Cl)cc2)CC1 95472796 FIZYOECNXOFREG-KRWDZBQOSA-N 409.939 2.419 0 40 HEAB COC1CCN(S(=O)(=O)[C@@H]2CCCN(C(=O)c3cccc(Cl)c3)C2)CC1 96005110 LZTFZQOUUVGRAZ-QGZVFWFLSA-N 400.928 2.385 0 40 HEAB O=C(Cn1cnc2ccccc21)NCCn1nc(-c2cccs2)n(C2CC2)c1=O 96096614 OEMVECXRDACQBK-UHFFFAOYSA-N 408.487 2.274 0 40 HEAB COc1cccc(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5ccccc5[C@H]4[C@@H]3C2=O)c1 101373615 FPKXSXQTDHZZSO-ZOBUZTSGSA-N 408.435 2.173 0 40 HEAB O=C(Cn1cc(I)cn1)NCCCn1ncc2ccccc21 223438732 IYDJDMNNTXOOLU-UHFFFAOYSA-N 409.231 2.044 0 40 HEAB COc1ccccc1[C@@H](C)NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccc(C)cc2O1 225732829 MGZZJYSSAUSLCJ-KUHUBIRLSA-N 404.488 2.408 0 40 HEAB CCOC(=O)Cc1ccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1 226034878 QESZTJQQWWNIEO-UHFFFAOYSA-N 404.488 2.193 0 40 HEAB Cc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl 408668795 VNVCGEHEIDQAGK-HHDFAXHISA-N 416.861 2.326 0 40 HEAB Cc1cc(C)n(CCOc2ccc(CNC[C@@]3(O)CCN(c4ncccn4)C3)cc2)n1 585271283 VYZJQGNCCQPKAD-QHCPKHFHSA-N 422.533 2.100 0 40 HEAB O=C(/C=C/c1cccnc1)N1CCC[C@@H](Cc2cc(Nc3cnccn3)ncn2)C1 585292362 IBYPWOYVENICLP-QWNKOJSDSA-N 401.474 2.900 0 40 HEAB CCc1c(C)nc(C2CC2)nc1N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 1888899258 ZVZJINSHXCMBAC-UHFFFAOYSA-N 411.531 2.496 0 40 HEAB C[C@H](C(=O)Nc1ccccc1-c1ccc(=O)n(C)n1)n1nc(C(F)(F)F)ccc1=O 1888959356 QYSUWTQJFVPPBR-LLVKDONJSA-N 419.363 2.223 0 40 HEAB CCOC(=O)c1nnn(-c2nc(OC)nc(N3CCCCC3)n2)c1-c1ccccc1 1079377 JKOZQADFJSCNSE-UHFFFAOYSA-N 409.450 2.295 0 40 HEAB O=C1c2ccccc2C(=O)N1CC1=CSC2=[N+](C(=O)Cc3ccccc3)CCN12 1269175 KWFUTXTVJPLPAP-UHFFFAOYSA-N 404.471 2.324 0 40 HEAB CC(C)[C@H](NC(=O)COc1ccc(C(=O)COc2ccccc2)c(O)c1)C(=O)O 2124184 ZTWQMPFVZYJIRQ-FQEVSTJZSA-N 401.415 2.258 0 40 HEAB biogenic O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1ccccc1OC(F)F 3295092 PCUYSNLMEJXZOZ-UHFFFAOYSA-N 403.341 2.180 0 40 HEAB O=C(CN1C(=O)CCC1=O)NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1 4135014 JGGWZQKUAWTYPB-UHFFFAOYSA-N 408.439 2.457 0 40 HEAB CN(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1cccs1 4789959 ZANGHXQXNSPHAL-UHFFFAOYSA-N 413.952 2.371 0 40 HEAB Cc1c(NC(=O)C[C@H](NCCc2ccccc2)C(=O)O)c(=O)n(-c2ccccc2)n1C 5258946 QEEFYPMJWLCMKD-IBGZPJMESA-N 422.485 2.099 0 40 HEAB Cc1ccc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1S(=O)(=O)N(C)C 6509950 WIHCMKOHPJEPQA-UHFFFAOYSA-N 414.487 2.367 0 40 HEAB CCCNC(=O)[C@@H](C)NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 6540580 QYYDZEDHOGLNFW-OAHLLOKOSA-N 415.515 2.083 0 40 HEAB Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)n1C1CC1 7617299 WAOSOTJEIGOLPM-UHFFFAOYSA-N 421.548 2.437 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)NCCC(=O)NCCc2c[nH]c3ccccc23)cc1 7988397 REUBZRNYTDVWFC-UHFFFAOYSA-N 413.499 2.398 0 40 HEAB C[C@@H](NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1ccc(S(C)(=O)=O)cc1 8129116 XXVWULKLUBAEAB-CQSZACIVSA-N 415.515 2.272 0 40 HEAB O=C(c1cc(-c2ccccc2)[nH]n1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 9378440 GYIKZIWRUANDCE-OAQYLSRUSA-N 418.453 2.201 0 40 HEAB Cc1cn2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc2n1-c1ccccc1N 10233438 BTDNPQURGLSORT-UHFFFAOYSA-N 418.432 2.217 0 40 HEAB O=C(c1cc(=O)c(OCc2ccc(F)cc2)co1)N1CCN(c2ncccn2)CC1 11856893 BXHVQGVNSRCBPO-UHFFFAOYSA-N 410.405 2.110 0 40 HEAB CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 16644467 MEVFCIOEUBWEHV-UHFFFAOYSA-N 415.559 2.493 0 40 HEAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCN(c3ncccn3)CC2)cc1 17299370 XMXFQYUQIJKBNV-UHFFFAOYSA-N 409.519 2.445 0 40 HEAB COCCn1nnnc1[C@H](c1ccc(OC)cc1)N1CCN(Cc2ccccc2)CC1 19593976 KGIBUHUCKAWCGP-QFIPXVFZSA-N 422.533 2.235 0 40 HEAB CNc1nc([C@H]2CCCN2)nc2c1CCN(Cc1cc3c(cc1OC)OCCO3)C2 19707271 LWLDSSKXRFRFEB-MRXNPFEDSA-N 411.506 2.281 0 40 HEAB CC1(C)CS(=O)(=O)N(c2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2)C1=O 19797472 QTDJXLYDDZVFKD-UHFFFAOYSA-N 416.455 2.048 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1C 21965668 KRLNLPHREXCCPU-UHFFFAOYSA-N 415.446 2.050 0 40 HEAB C/C(=C\Cc1c(O)c(C)c2c(c1O)C(=O)OC2)CCC(=O)OCCN1CCOCC1 22056333 QGQXAMBOYWULFX-LZWSPWQCSA-N 419.474 2.221 0 40 HEAB in-vitro CC(C)NS(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2ccccc2Cl)cc1 22228814 APDXLCBXQDXCMS-UHFFFAOYSA-N 423.922 2.324 0 40 HEAB Cc1c(O)ccc2c(CSc3nnc(C4CC4)n3CCC(N)=O)cc(=O)oc12 22749353 GXULUIXNWKZZAK-UHFFFAOYSA-N 400.460 2.444 0 40 HEAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)[C@@H]2CCCN(C(=O)C(C)C)C2)cc1 22895286 UNZJLNPAIGLYEY-LJQANCHMSA-N 423.579 2.025 0 40 HEAB C[C@H]1CCCN(C(=O)CSc2nnc(CN3CCCC3=O)n2-c2ccccn2)C1 24196335 NCTMGXVICKRBKB-HNNXBMFYSA-N 414.535 2.135 0 40 HEAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnnn1Cc1ccccc1)OCO2 25056787 MGTOMGSWQBLXKH-UHFFFAOYSA-N 411.443 2.384 0 40 HEAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NCc3ccco3)c12 25704648 YUHTZZRDJZBDJC-AWEZNQCLSA-N 414.487 2.500 0 40 HEAB CC(C)[C@@H](NC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1)C(=O)O 36580018 VTCPAVSQPNVJLB-LJQANCHMSA-N 400.479 2.064 0 40 HEAB CCCc1ccc(N2C[C@H](C(=O)Nc3cccc(S(N)(=O)=O)c3)CC2=O)cc1 40069427 BVYFSCLZAZANLO-OAHLLOKOSA-N 401.488 2.278 0 40 HEAB CCOc1ccc(NC(=O)[C@H](C(C)C)n2cncn2)cc1S(=O)(=O)N1CCCC1 40151247 OTSFZSDODFYFPI-SFHVURJKSA-N 421.523 2.297 0 40 HEAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@H](C(=O)NC1CCCCC1)CC(=O)N2 40400173 BVPUBNNFVXTROB-CYBMUJFWSA-N 411.462 2.397 0 40 HEAB Cc1ccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccc(N(C)C)cc4)cnc32)cc1 40478022 FXORIYCSMHTWNC-UHFFFAOYSA-N 417.473 2.049 0 40 HEAB COc1ccc(-c2csc(NC(=O)NC[C@@H]3CCS(=O)(=O)C3)n2)cc1OC 43362525 RFYLICVYPUMWCX-NSHDSACASA-N 411.505 2.384 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)NCCSCc2cccs2)s1 43837463 GCFSKFHBHKNKFZ-UHFFFAOYSA-N 405.592 2.232 0 40 HEAB COc1ccc(NC(=O)Cn2cnc3nc(N4CCSCC4)sc3c2=O)cc1 45970665 BINRLUSXRRPBOW-UHFFFAOYSA-N 417.516 2.054 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCSC1CCCC1 46450379 HWDGNJSFIYLPGC-UHFFFAOYSA-N 412.577 2.422 0 40 HEAB COc1cccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c1 46736768 ZZRZMHNDGGWYPB-HNNXBMFYSA-N 424.544 2.353 0 40 HEAB COc1ccc(CCCNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 59851970 CPAMXSZFQUSJIW-UHFFFAOYSA-N 418.515 2.079 0 40 HEAB C[C@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)Nc1nnc(C2CC2)s1 61718732 GOGMZKUGAAIQKH-ZDUSSCGKSA-N 400.508 2.274 0 40 HEAB COc1ccc(CN2C(=O)N[C@@H](CC(=O)Nc3nc4c(s3)CCC4)C2=O)cc1 95480097 LBQKPUPABCBPEL-AWEZNQCLSA-N 400.460 2.090 0 40 HEAB O=C(/C=c1/[nH]c(=O)/c(=C\c2cnn(Cc3ccccc3Cl)c2)s1)c1ccco1 96930404 XNWRWXHTIXMBGX-XATBTHIHSA-N 411.870 2.420 0 40 HEAB COC(=O)Cn1/c(=N/C(=O)c2ccccc2OC)sc2cc3c(cc21)OCO3 101035442 DFIXCJLREQPBQF-VXPUYCOJSA-N 400.412 2.354 0 40 HEAB O=C(NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N2CCOCC2)CC1)c1cscn1 257292657 QMMBEZCFRRUPSC-KCZVDYSFSA-N 415.559 2.447 0 40 HEAB CN(C)c1ccc(CC(=O)N2CCC3(CC2)CO[C@@H](CN2CCC(O)CC2)C3)cc1 585105120 YQCQWGDNAWRPDU-JOCHJYFZSA-N 415.578 2.150 0 40 HEAB CCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc4c(c3)OCO4)no2)c1=O 1775968865 NSLNPLUUODNQGC-UHFFFAOYSA-N 406.398 2.400 0 40 HEAB CNS(=O)(=O)c1cnccc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 987786 BFUFJVSGCXHQJK-UHFFFAOYSA-N 400.426 2.335 0 40 HEAB COc1ccc(OCc2nnc(SCC(N)=O)n2-c2cccc(OC)c2)cc1 1329440 LDWJOKILTZWJTI-UHFFFAOYSA-N 400.460 2.441 0 40 HEAB O=C1COc2ccc(C(=O)COC(=O)[C@H]3CCCN3C(=O)c3cccs3)cc2N1 3233259 STELWMXPYPCTPJ-CQSZACIVSA-N 414.439 2.110 0 40 HEAB Cc1ccc(Cn2c(=O)c3c(nc4n(C[C@@H]5CCCO5)c(C)c(C)n34)n(C)c2=O)cc1 4912381 YHKCDNMDBCYZSK-SFHVURJKSA-N 421.501 2.302 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)CC2 5340788 YCBPUDJBLPPVTR-UHFFFAOYSA-N 404.488 2.153 0 40 HEAB Cc1ccc(C(=O)[C@@H](C)OC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1 5366899 XTDFMCZITMEYDZ-CQSZACIVSA-N 400.456 2.238 0 40 HEAB CCCc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)s1 6560991 KYEPUUPVHSUTBC-UHFFFAOYSA-N 400.551 2.472 0 40 HEAB CC1(C)Cc2sc3c(=O)n(Cc4ccccc4)c(=O)n(CC(=O)O)c3c2CO1 6764228 UHJGZCRUTOKCFC-UHFFFAOYSA-N 400.456 2.209 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CC(=O)N(C2CCCC2)C1 8234648 MHZVVTMLXXLMFW-OAHLLOKOSA-N 405.520 2.201 0 40 HEAB O=C(CN1C(=O)C(=O)N(CCc2cccs2)C1=O)N[C@@H]1CCCc2ccccc21 8273599 GUQIIBIQSMISQM-QGZVFWFLSA-N 411.483 2.275 0 40 HEAB CN(CC(=O)Nc1ccnn1Cc1ccccn1)S(=O)(=O)/C=C/c1ccccc1 8341163 FJCDBUUDZCJWGM-SDNWHVSQSA-N 411.487 2.197 0 40 HEAB Cn1nc(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c2ccccc2c1=O 9478092 OCZOYZSNXPWLGR-AWEZNQCLSA-N 406.442 2.095 0 40 HEAB Cn1nc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c2ccccc2c1=O 9478093 OCZOYZSNXPWLGR-CQSZACIVSA-N 406.442 2.095 0 40 HEAB Cc1cccc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)c1 11858120 FXCHLRGZWCAPHQ-UHFFFAOYSA-N 408.501 2.479 0 40 HEAB CCS(=O)(=O)N1CCN(C(=O)Cn2c(-c3cccs3)cc3cccnc32)CC1 12148134 JUUOMWKFKKQJFE-UHFFFAOYSA-N 418.544 2.259 0 40 HEAB O=C(Cn1cc(OCc2ccccc2)c(=O)cc1CO)Nc1ccc2c(c1)OCO2 12230859 GZZROEBPKHRCIU-UHFFFAOYSA-N 408.410 2.287 0 40 HEAB O=S1(=O)C[C@H](NCc2ccccc2Cl)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1 13371474 RFPADUVJCWJHPP-IRXDYDNUSA-N 417.911 2.208 0 40 HEAB O=C(CSc1nnnn1C1CCCC1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13406827 PIMDCYWTOVJMAH-MRXNPFEDSA-N 414.491 2.174 0 40 HEAB CCOc1ccccc1/C=c1\sc2nc(=O)c(Cc3ccc(F)cc3)nn2c1=O 13769868 GHUJWFYCVJAXQC-PDGQHHTCSA-N 409.442 2.188 0 40 HEAB COc1ccc(OCCN2CCN(C(=O)c3nn(-c4ccccc4)nc3C)CC2)cc1 18112097 BXZDVVVEISQLET-UHFFFAOYSA-N 421.501 2.421 0 40 HEAB Cc1nc([C@H]2CCCN(C(=O)c3cccc(S(N)(=O)=O)c3)C2)c2sccn12 19240764 QFNDEILWEADFPQ-AWEZNQCLSA-N 404.517 2.371 0 40 HEAB CNc1nc([C@H]2CCCN2C(=O)c2scnc2C)nc2c1CCN(C(C)=O)C2 19707324 GSAMZGIOBAENJM-OAHLLOKOSA-N 400.508 2.165 0 40 HEAB COc1cccc(CCCNC(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)c1 22332170 KUQCFCTZUVSQTE-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB O=C(c1ccc(Cl)cc1N1CCCC1=O)N1CCN(CCN2CCCC2)CC1 22933584 GJNGVDDPAUALHS-UHFFFAOYSA-N 404.942 2.320 0 40 HEAB COc1ccc(C)cc1CCNC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 25761811 KPWSOBDCQODAGH-QHCPKHFHSA-N 407.470 2.056 0 40 HEAB CCOc1ccc(CN2CCN(C(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)CC2)cc1 26635258 XYZJEZQUALKLCQ-NQIIRXRSSA-N 403.548 2.184 0 40 HEAB Cc1cc(C)nc(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)n1 28494993 KJNAATWCBGCUDP-UHFFFAOYSA-N 419.532 2.295 0 40 HEAB O=C(/C=C/c1ccc(N2CCCC2=O)cc1)NCc1cccnc1N1CCOCC1 30310654 REPAAHXYLYIBNR-JXMROGBWSA-N 406.486 2.375 0 40 HEAB O=C(NC[C@@H]([C@@H]1CCOC1)N1CCOCC1)c1cc(F)cc(Br)c1 32930905 BMMDAWVFONXLKF-WBMJQRKESA-N 401.276 2.055 0 40 HEAB Cc1ccccc1NC(=O)[C@H]1[C@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC(C)(C)C)N(C2CC2)C(=O)[C@H]13 35314718 LZADWEVCNDFKDJ-LBCMIMDZSA-N 423.513 2.161 0 40 HEAB CCN(CC(=O)NCCc1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)cc1 39985373 CICYIHDVQQODLK-UHFFFAOYSA-N 406.504 2.073 0 40 HEAB CCn1cnnc1CNC(=O)c1cc(Cl)c(I)cc1OC 40113382 JTTIEXHDOOIUFM-UHFFFAOYSA-N 420.638 2.495 0 40 HEAB NS(=O)(=O)c1cccc(NC(=O)CCN2CCO[C@H](c3ccc(Cl)cc3)C2)c1 40154717 YDOJDTULUOPFGQ-SFHVURJKSA-N 423.922 2.390 0 40 HEAB CC[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)NCCc1ccccc1)CC(=O)N2 40390530 BHGPABDNTNVCEV-SJORKVTESA-N 423.517 2.324 0 40 HEAB COc1cc(NC(=O)Cn2c(=O)n(CC(C)C)c(=O)c3ccccc32)cc(OC)c1 40478596 VGNMQPOKNSIFQI-UHFFFAOYSA-N 411.458 2.475 0 40 HEAB CS(=O)(=O)c1cccc(NC(=O)C2=NN(Cc3ccc(F)cc3)C(=O)CC2)c1 44363769 GCYQARPGEYHUPS-UHFFFAOYSA-N 403.435 2.346 0 40 HEAB CC1(C)NC(=O)N(CC(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)C1=O 49590291 LNSXEYQUNQBWOY-UHFFFAOYSA-N 403.508 2.275 0 40 HEAB COc1ccc(N2C(=O)CN(Cc3ccccc3Cl)[C@H]3CS(=O)(=O)C[C@H]32)cc1 55408579 UXLSSUGZOPDOBR-RBUKOAKNSA-N 420.918 2.363 0 40 HEAB O=C(Cn1nc(N2CCN(c3cccc(Cl)c3)CC2)ccc1=O)Nc1ccncc1 71282207 VTTLILIGBDCPBN-UHFFFAOYSA-N 424.892 2.257 0 40 HEAB CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)cc1 89893431 GSSSWDWMJMGXGT-UHFFFAOYSA-N 415.559 2.433 0 40 HEAB C[C@]1(C2CCN(C(=O)Nc3nc(-c4ccccc4)ns3)CC2)NC(=O)NC1=O 89917272 SVVRHNZRLCDDNJ-GOSISDBHSA-N 400.464 2.047 0 40 HEAB COC(=O)[C@H](NCC(=O)Nc1cccc(N2CCCC2=O)c1)c1ccc(OC)cc1 95953672 UNNQZIIAXLHEGA-OAQYLSRUSA-N 411.458 2.264 0 40 HEAB COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3n[nH]c4cccc(F)c34)C2)cc1OC 96345398 IMUISRSKTGDZAH-ZDUSSCGKSA-N 412.421 2.389 0 40 HEAB CC(=O)OCCCc1cccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c1 97165047 HTZIPDXZVBDQRY-UHFFFAOYSA-N 417.487 2.174 0 40 HEAB Cc1ccc(C(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1C 100637011 UFIZUAUVIUFMIW-XGZYIFTNSA-N 407.466 2.471 0 40 HEAB CC(=O)c1ccc(N2CCN([C@@H]3CC(=O)N(CCc4ccccc4)C3=O)CC2)cc1 101338782 DAZBOTPRQPSGCE-JOCHJYFZSA-N 405.498 2.381 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)COc2ccccc2)cc1N1C(=O)CCC1=O 223967691 DOMVRWMLBUPKNJ-CQSZACIVSA-N 418.471 2.094 0 40 HEAB CN([C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)c1ccccc1)S(C)(=O)=O 225103511 FYTXBDGZWYRKFH-HXUWFJFHSA-N 416.543 2.484 0 40 HEAB CN(c1ccc(CC(=O)N2CCN(c3ccccc3F)CC2)cc1)S(C)(=O)=O 225978027 VIHVFHSYHXIUDI-UHFFFAOYSA-N 405.495 2.113 0 40 HEAB CN(C)CCN(CC1(c2ccc(Cl)cc2Cl)CC1)[C@H]1CS(=O)(=O)C[C@H]1O 248039284 VHNRYGFZHVFUCZ-DLBZAZTESA-N 421.390 2.047 0 40 HEAB Cc1cccnc1Nc1cncc([C@@H]2CCCN2C(=O)COCCN2CCCC2=O)n1 257309337 UANVYJFWJBQNDQ-SFHVURJKSA-N 424.505 2.226 0 40 HEAB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C)c3)CC2=O)cc1 408664240 YXQQXMVYGITCFI-MRXNPFEDSA-N 410.426 2.316 0 40 HEAB O=C(C[C@H](c1ccsc1)n1cccc1)NCCS(=O)(=O)N1CCSCC1 524735166 BNKMDWKLEPPNBC-MRXNPFEDSA-N 413.590 2.024 0 40 HEAB Cc1nccc(N2CC3(C2)OC(=O)N2CCN(Cc4cc5ccccc5n4C)C[C@H]23)n1 1549162836 WNSLLHQUOBQTLW-FQEVSTJZSA-N 418.501 2.172 0 40 HEAB COc1ccc(S(=O)(=O)N2[C@H]3CC[C@H]2CC(n2cc(Cl)cn2)C3)cc1C(N)=O 1775975663 LWVKPMJVXGBRCM-STQMWFEESA-N 424.910 2.201 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1C[C@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@@H]2C1 1888864455 WNGBVLRTRNMADI-CHWSQXEVSA-N 416.425 2.462 0 40 HEAB CCc1nnc2ccc(N3C[C@@H]4CN(c5cc(C(F)(F)F)ncn5)C[C@@H]4C3)nn12 1888901258 ODPBQBANNDJIFG-TXEJJXNPSA-N 404.400 2.068 0 40 HEAB Cn1nc2c(c1CN1C[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]3C1)CCCC2 1888904322 STDFGCBOXBYVOJ-IAGOWNOFSA-N 400.548 2.051 0 40 HEAB Cc1cc(N2CC[C@](O)(CN(C)Cc3ccc(OCc4nccn4C)cc3)C2)ncn1 2037916446 NKDCNICRSGRJDK-QHCPKHFHSA-N 422.533 2.171 0 40 HEAB COc1cccc(C(=O)N2C[C@H]3CN(c4cc(-n5nc(C)cc5C)ncn4)C[C@@H]3C2)c1 2086893995 CJGZKKDTMZECFE-RTBURBONSA-N 418.501 2.496 0 40 HEAB COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2ccc(N(C)C)cc2)c1 932165 QRAJQXBZXHMFTM-UHFFFAOYSA-N 414.491 2.476 0 40 HEAB CCCCN(C(=O)c1cc(OC)cc(OC)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 3565630 MNBUPGBVULOTQF-UHFFFAOYSA-N 418.494 2.239 0 40 HEAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1ccc(Br)o1 5506975 ZBEDECVPKGMSJY-UHFFFAOYSA-N 413.199 2.435 0 40 HEAB CCOc1ccc(CCNC(=O)COc2cccc(-n3cnnn3)c2)cc1OCC 5673039 XMZYPWNYVSLRQE-UHFFFAOYSA-N 411.462 2.197 0 40 HEAB CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c(=O)/c(=C/N(C)C)sc12 6402114 XTZHQGKDHHRYQJ-GDNBJRDFSA-N 404.875 2.441 0 40 HEAB CN(CC(=O)Nc1ccccc1Cl)CC(=O)Nc1sc2c(c1C(N)=O)CCC2 7913704 PKMHVLRLFNWGPG-UHFFFAOYSA-N 420.922 2.498 0 40 HEAB Cc1nn(S(=O)(=O)c2cccs2)c(C)c1S(=O)(=O)N1CCC(C)CC1 8755208 SDFBVBIVPSBEPI-UHFFFAOYSA-N 403.551 2.219 0 40 HEAB CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)C1=O 8769341 ZYJFZAIDWDFSEA-QGZVFWFLSA-N 420.520 2.185 0 40 HEAB COc1ccc2c(c1)CCCN2C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O 10841052 NVMSJFRLWDITCZ-HSZRJFAPSA-N 421.453 2.204 0 40 HEAB O=C1NC2(CCN(C(=O)[C@H]3CC(=O)N(c4ccccc4F)C3)CC2)Nc2ccccc21 12117921 FRSIHRJXLLMAJS-HNNXBMFYSA-N 422.460 2.353 0 40 HEAB Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(F)cccc2Cl)n1 12231333 JMCWOBQXRVAYEZ-UHFFFAOYSA-N 402.817 2.067 0 40 HEAB Cn1nnnc1-c1cccc(NCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c1 12545991 UGRYPSVAHVGZSE-UHFFFAOYSA-N 409.841 2.162 0 40 HEAB CCOC(=O)C1=C(C)N([C@H]2CCS(=O)(=O)C2)C(=O)N[C@@H]1c1ccccc1Cl 12856338 OWLRNCWLMHYAOI-BLLLJJGKSA-N 412.895 2.431 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)N(C)CCCc2ccc(OC)c(OC)c2)c1 12890058 IUIQNKQIYDIFEG-UHFFFAOYSA-N 406.504 2.317 0 40 HEAB CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(OCC)c(OC)c2)NC(=O)N[C@H]1C 12906580 FDFSVKCLKHNXSA-FROQITRMSA-N 418.446 2.169 0 40 HEAB CC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)CC1 12930868 VEJYJMFXOMKCMU-UHFFFAOYSA-N 421.906 2.445 0 40 HEAB NC(=O)CC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCc2sccc2C1 12990730 NFQMOVMAXUVABA-HNNXBMFYSA-N 405.907 2.350 0 40 HEAB O=C(NCCc1cccs1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 13007132 JSAGAQCTIMUHOM-UHFFFAOYSA-N 415.487 2.285 0 40 HEAB CN1CCN(S(=O)(=O)c2ccc(N(C)CCOc3cccc(Cl)c3)nc2)CC1 15141711 KPOYEDGRVULLRL-UHFFFAOYSA-N 424.954 2.186 0 40 HEAB COc1cc2c(cc1/C=C1/NC(=O)N(CC(=O)Nc3cccc(C)c3)C1=O)OCO2 16349651 FRZVYXMHGNQFIV-VIZOYTHASA-N 409.398 2.264 0 40 HEAB O=S(=O)(NCc1ccc(CN2CCOCC2)cc1)c1cccc2nsnc12 19078982 KZIWBMQWHXOKNT-UHFFFAOYSA-N 404.517 2.002 0 40 HEAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@@H]1c1nnc(-c2ccccn2)o1 19403406 DZWFRJQJTHFFBW-OAHLLOKOSA-N 414.443 2.429 0 40 HEAB Cc1cc(C)n(CCC(=O)N2CCC[C@@H]2c2ccc(-c3cnn(C)c3)cn2)c(=O)n1 19688819 RIZZYSJUOKDDBK-HXUWFJFHSA-N 406.490 2.409 0 40 HEAB COc1cccc(N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)S(C)(=O)=O)c1 20046472 XEVOZEBNAKIUPM-UHFFFAOYSA-N 417.487 2.227 0 40 HEAB Cc1ccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccccc2)cc1C 20081822 DOICWVGWZFPSQG-UHFFFAOYSA-N 401.532 2.273 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2nc3ccccc3o2)cc1 21331780 WXLCPPINZNDLCQ-UHFFFAOYSA-N 417.443 2.198 0 40 HEAB O=C(NC1CCN(c2nc(N3CCCC3)nc(N3CCCC3)n2)CC1)c1ccccc1 24055629 GCPZAJWOUYNGRX-UHFFFAOYSA-N 421.549 2.471 0 40 HEAB CN(Cc1ccc2c(c1)OCCO2)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 24690061 QZOIBFGKASVVCU-UHFFFAOYSA-N 424.862 2.263 0 40 HEAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)c1[nH]c(C)c(C(=O)OC)c1C 27513870 JYDRROPRGNVIKI-UHFFFAOYSA-N 414.462 2.008 0 40 HEAB CC1CCN(S(=O)(=O)N2CCN(C(=O)c3ccc4ccccc4c3O)CC2)CC1 32915170 XTFUNIZFEFUFTD-UHFFFAOYSA-N 417.531 2.280 0 40 HEAB O=C1COc2ccc(S(=O)(=O)Nc3cc(F)ccc3Sc3ncn[nH]3)cc2N1 32932328 FVAMEBZRQXJOPI-UHFFFAOYSA-N 421.435 2.227 0 40 HEAB O=S(=O)(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(F)c(F)c1 33047827 VBLNRFYSTWZZJK-GOSISDBHSA-N 400.422 2.456 0 40 HEAB O=C(NCc1cccnc1)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1 33325362 GVJHYHCWWXLMAQ-AWEZNQCLSA-N 402.501 2.296 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1ccccc1C 36278121 QPQYROIJZZEPLD-UHFFFAOYSA-N 403.504 2.192 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NCCCN2CCO[C@@H](c3ccccc3)C2)cc1 36700203 OKQKSDBSQOCSBP-OAQYLSRUSA-N 417.531 2.387 0 40 HEAB O=C(Cn1c(S)nnc1-c1cccs1)Nc1nc(CN2CCOCC2)cs1 40043210 SZOVBDGNWRWEOK-UHFFFAOYSA-N 422.561 2.223 0 40 HEAB NC(=O)c1c(SCC(=O)Nc2cccnc2Cl)sc2c(O)cc(=O)[nH]c12 44900901 CTEBKXLUOABCJT-UHFFFAOYSA-N 410.864 2.173 0 40 HEAB O=c1n(Cc2cc(F)cc(F)c2)nc2c(S(=O)(=O)N3CCCCCC3)cccn12 49006297 PREMHTGKOHBXKJ-UHFFFAOYSA-N 422.457 2.387 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)Nc3cccc(-n4c(C)c[nH]c4=O)c3)CC2=O)cc1 63670288 JSAGTICEKNCJFR-HNNXBMFYSA-N 406.442 2.474 0 40 HEAB CCOC(=O)C1CCN(c2ncc(C(=O)Nc3ccc(OCC)cc3)c(N)n2)CC1 67336499 FEIPJPOUFPITAO-UHFFFAOYSA-N 413.478 2.489 0 40 HEAB COc1cccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)c1OC 71850210 BGXXISWVIHALBS-AWEZNQCLSA-N 410.517 2.235 0 40 HEAB CC(C)c1cc(C(=O)N2CCC[C@H]([C@H]3Nc4ccccc4S(=O)(=O)N3)C2)n(C)n1 72342607 AHRITWRZOMVOMP-LIRRHRJNSA-N 417.535 2.126 0 40 HEAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)Nc1cccc(N2CCOCC2)c1 84374340 DLCZBSVNGFFHKR-LNLFQRSKSA-N 404.536 2.188 0 40 HEAB O=S(=O)(c1cccc2cccnc12)N1CCCSC[C@@H]1CN1CCOCC1 90609254 YAOSKMXQKHLGGQ-KRWDZBQOSA-N 407.561 2.063 0 40 HEAB NS(=O)(=O)C1CCN(CC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)CC1 95349113 CZNLNIMMZPFZSJ-UHFFFAOYSA-N 411.543 2.240 0 40 HEAB CCc1cccc(NC(=O)N2CCC3(CC2)COCCN(CC(=O)N(C)C)C3)c1 96239864 IVJYIRLQRRADFU-UHFFFAOYSA-N 402.539 2.284 0 40 HEAB Nn1c(S[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)nc2ccccc2c1=O 102330397 UVUZKCXFTUNFIX-CQSZACIVSA-N 400.847 2.188 0 40 HEAB COc1cc(CN2Cc3ccccc3C[C@H]2C(=O)N2CCOCC2)cc(OC)c1O 199431412 FWAYTLOODUDDRG-IBGZPJMESA-N 412.486 2.195 0 40 HEAB O=C(CCS(=O)(=O)c1ccccc1)NCCn1ccn2nc(-c3ccco3)cc12 206750533 BQKRQWBDYSZYHM-UHFFFAOYSA-N 412.471 2.376 0 40 HEAB Cc1c(CC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(=O)oc2c(C)c(O)ccc12 213455806 JSDINJGUOLGFLA-JKSUJKDBSA-N 420.465 2.466 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2ccc(C)cc2)cc1OC 223486226 JFRUNLPRNKOWTE-UHFFFAOYSA-N 406.504 2.291 0 40 HEAB COc1ccccc1/C=C/C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224197419 QXMIRAFZMFFTTF-MDWZMJQESA-N 404.488 2.154 0 40 HEAB Cc1c(NS(C)(=O)=O)cccc1C(=O)NCc1cccc(CN2CCOCC2)c1 224727213 CNOBRFIGFCJUKP-UHFFFAOYSA-N 417.531 2.129 0 40 HEAB CS(=O)(=O)N(CCCC(=O)NC[C@H]1COc2ccccc2O1)c1ccccc1F 260905666 RMABUMXQGJORBP-HNNXBMFYSA-N 422.478 2.328 0 40 HEAB Cc1nc(COCC[C@H]2CCOC23CN(S(=O)(=O)C(F)(F)F)C3)cs1 306124460 BQGMZXBNVCAAGV-NSHDSACASA-N 400.444 2.299 0 40 HEAB Cc1cc(C)cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)c1 408659512 SRUDLDKXPUBTBI-QGZVFWFLSA-N 423.469 2.287 0 40 HEAB NC(=O)c1cc(C(=O)N2CCO[C@]3(CCc4ccccc43)C2)nn1-c1ccccc1 512207183 OFFYOUPALNZIPB-HSZRJFAPSA-N 402.454 2.285 0 40 HEAB CCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc3c(c2)OCCCO3)C(=O)O)s1 577927745 PWRZOXOCPKTBGR-AWEZNQCLSA-N 411.501 2.446 0 40 HEAB O=C1NCc2ccc(NS(=O)(=O)c3cccc(I)c3)cc21 610057897 ZHIRWNVHEGGGLQ-UHFFFAOYSA-N 414.224 2.335 0 40 HEAB CC[C@@H]1Oc2cc([C@@H](C)NC(=O)NCc3ccc(CC(N)=O)cc3)ccc2NC1=O 642684930 GRSLSLUZXPVBMT-ACJLOTCBSA-N 410.474 2.384 0 40 HEAB CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccc(OC(F)(F)F)cc2)nn1 1888929023 OMHFXORWKTUVEM-AWEZNQCLSA-N 411.340 2.357 0 40 HEAB COc1cccc(C(=O)N2C[C@@H]3CN(c4cc(-n5nc(C)cc5C)ncn4)C[C@H]3C2)c1 2086893994 CJGZKKDTMZECFE-OALUTQOASA-N 418.501 2.496 0 40 HEAB CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)NC[C@H]1CCCO1 929231 HJIBMUHFZRMOPK-MRXNPFEDSA-N 406.508 2.273 0 40 HEAB COc1ccc(-c2cc(C(=O)OCC(=O)NC(N)=O)c3ccccc3n2)cc1OC 2633544 OAYWVXMDUVJQIV-UHFFFAOYSA-N 409.398 2.271 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1N1CCOCC1 2660066 ZNYZJIGWXUPVBI-FQEVSTJZSA-N 417.531 2.465 0 40 HEAB CCCCOCCOCCOCCOCCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 4691953 NBJRHIDLXOLEOF-YRPNKDGESA-N 409.523 2.050 0 40 HEAB CCn1c(SCCN2CCCC2)nnc1[C@@H]1CCCN(C(=O)[C@H]2CCCO2)C1 5001527 HYOXXMHTZLVUQO-IAGOWNOFSA-N 407.584 2.371 0 40 HEAB CCCCNC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 6060700 NFXPRYSFKFVKTD-UHFFFAOYSA-N 401.440 2.137 0 40 HEAB COC(=O)c1cc(NC(=O)c2cc(S(C)(=O)=O)ccc2C)cc(C(=O)OC)c1 6945092 VCVZUUQDUPVVDD-UHFFFAOYSA-N 405.428 2.224 0 40 HEAB C[C@@H](Sc1nnc(C2CC2)n1C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 7778544 QZYSXQAULVWVBB-MRVPVSSYSA-N 413.425 2.345 0 40 HEAB COc1ccccc1CC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 8062482 XOHALPOBIPBRTK-UHFFFAOYSA-N 410.442 2.049 0 40 HEAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnnn1Cc1cccs1 8314738 KJIYUNLHEFZAST-UHFFFAOYSA-N 417.516 2.305 0 40 HEAB CN(Cc1ccc2c(c1)OCO2)C(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1 8342349 BAGQFTKQWKMBMQ-UHFFFAOYSA-N 412.414 2.021 0 40 HEAB COc1ccc(CCNC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C[C@]34C=C[C@H]2O4)cc1 9184235 GJVZWJXNHADXCC-OOICKAIWSA-N 404.466 2.341 0 40 HEAB CCN1CCC2(CC1)CN(C(=O)Cn1nc(C)ccc1=O)Cc1cc(C)ccc1O2 12365236 LYPRTFXYBPASBO-UHFFFAOYSA-N 410.518 2.136 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)NC3CCCC3)CC2=O)c(OC)c1 12851815 VMWMRYIYKWDTGH-KBPBESRZSA-N 404.463 2.047 0 40 HEAB CCOC(=O)C1=C(CSc2nnc(N)s2)NC(=O)N[C@H]1c1ccccc1OC 13566261 NBABGFSOUVAKLG-ZDUSSCGKSA-N 421.504 2.092 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c(C)c1 13950108 XFYCUVROJWKVDJ-UHFFFAOYSA-N 400.547 2.060 0 40 HEAB C[C@H]1CCC[C@@H](C)N1C(=O)CN1CC[C@@]2(CCC1=O)CNC(=O)c1ccccc1O2 19496053 UYZMGPJFYFLLIX-MFEFFIJZSA-N 413.518 2.350 0 40 HEAB Cc1cnc(C(=O)NCC[C@@H]2C[C@@H](S(=O)(=O)c3ccc(F)cc3)CCO2)cn1 19712043 AILFJPVZOMDMAT-WBVHZDCISA-N 407.467 2.066 0 40 HEAB Cn1nc2c(c1C(=O)Nc1cnn(CC(=O)NCCc3ccccc3F)c1)CCCC2 19746146 MEBRIDPLDMTNDZ-UHFFFAOYSA-N 424.480 2.246 0 40 HEAB COc1ccc(OC)c(CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 20033412 YSHYZAIVJUSHQW-UHFFFAOYSA-N 418.515 2.347 0 40 HEAB CN(C)C(=O)c1cccc(NC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)c1 21138050 CUEHTBDJSWOPHN-UHFFFAOYSA-N 409.895 2.447 0 40 HEAB Cc1ccc(CN2C[C@H](C(=O)O[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2=O)cc1 22556149 SRISIKOMUSDUSA-MAUKXSAKSA-N 423.469 2.013 0 40 HEAB Cc1nc(C)c(C(=O)N2CCN(c3ccc4nnc(-c5ccco5)n4n3)CC2)s1 23135452 HLVOQPHDCKSJNP-UHFFFAOYSA-N 409.475 2.420 0 40 HEAB CC(=O)N1CCc2cc(NC(=O)CCNS(=O)(=O)c3ccc(F)c(F)c3)ccc21 26901966 NUHGAYOORGQTQU-UHFFFAOYSA-N 423.441 2.181 0 40 HEAB Cc1noc(C)c1COc1cccc(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)c1 27258719 GWDYOTVRWZDOMK-UHFFFAOYSA-N 421.457 2.454 0 40 HEAB COc1ccc(CCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)cc1 32999945 LMIWPNJCFNFPOW-SFHVURJKSA-N 406.479 2.346 0 40 HEAB COc1ccc(N([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2cccc(C(C)=O)c2)cc1 58377178 LQUNOEKGCGAWOO-KRWDZBQOSA-N 423.512 2.280 0 40 HEAB COC(=O)c1ccc(NC(=O)C(=O)NC[C@H](O)c2ccc(C(F)(F)F)cc2)cc1 70640253 JPQATBDPLXAGNX-HNNXBMFYSA-N 410.348 2.280 0 40 HEAB CCOC(=O)c1c(NC(=O)CNCCCN2CCOCC2)sc2c1CCCCC2 95011308 LGCRDGQQXXIVKI-UHFFFAOYSA-N 423.579 2.444 0 40 HEAB Cc1cccc(C[C@H](CNC(=O)c2nn(-c3cccc(F)c3)ccc2=O)C(=O)O)c1 95425408 HQKADSRDMZHBKR-MRXNPFEDSA-N 409.417 2.353 0 40 HEAB CN1CC[C@]2(CN(c3ncccn3)CC23CCN(C(=O)c2cccs2)CC3)C1=O 96036378 HUTKIASXWSQQQU-NRFANRHFSA-N 411.531 2.129 0 40 HEAB COc1ccnc2c(NC(=O)CN3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cccc12 100466679 UETAZHOWMUFROH-JYCXRUEVSA-N 403.438 2.235 0 40 HEAB COc1ncc(C2(O)[C@H]3CCC[C@H]2CN(C(=O)c2cc(C(C)C)no2)C3)c(OC)n1 100729187 RVFNJKZVHYOBGU-KBPBESRZSA-N 416.478 2.365 0 40 HEAB O=C(COC(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccccc1Cl 207516043 KXPOQHRMNIVEPL-BMEPFDOTSA-N 404.850 2.243 0 40 HEAB COc1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)c(OC)c1 216300905 GGSYRVNMEVKZCA-UHFFFAOYSA-N 420.487 2.118 0 40 HEAB O=C(O)c1cc(S(=O)(=O)NC[C@@H]2CCCO2)ccc1NCCc1ccccc1 217632918 FGSQZSKLULMBHJ-INIZCTEOSA-N 404.488 2.497 0 40 HEAB COc1ccc(CN(C)C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)cc1 219427166 PDTJISPPELLBPO-UHFFFAOYSA-N 402.472 2.279 0 40 HEAB Cc1nc(C(=O)N2CCN(C)[C@@H](C(=O)Nc3ccc4c(c3)c(C)c(C)n4C)C2)co1 257233754 GQOVRZWDPFURGI-HXUWFJFHSA-N 409.490 2.486 0 40 HEAB O=C(Cn1ccc(O)nc1=O)N1CCCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 257329117 XIOMGEAREXEGSL-KRWDZBQOSA-N 412.421 2.421 0 40 HEAB Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCO[C@@]2(CCCC[C@H]2N2CCCC2)C1 306128458 HAVWAOMBYRDTNU-QAPCUYQASA-N 416.975 2.180 0 40 HEAB O=C(N[C@@H]1CCc2nnc(-c3ccc(F)cc3)n2C1)N1CCN(c2ccccn2)CC1 508927552 YYBVLPZCNSCBQQ-GOSISDBHSA-N 421.480 2.326 0 40 HEAB CN1CCN(C(=O)C(=O)Nc2ccc(-n3cccn3)cc2)C[C@@H]1Cc1ccccc1 568057542 DPSJIVYNBNJQBS-NRFANRHFSA-N 403.486 2.196 0 40 HEAB Cc1cncc(C(=O)N2CCn3cc(CC(=O)NCc4cccnc4)nc3[C@H]2C)c1 585097765 ODSGRZVIHZZJDK-MRXNPFEDSA-N 404.474 2.057 0 40 HEAB Cc1cncc(C(=O)NS(=O)(=O)c2cc3c(cc2C)NC(=O)[C@@H](C(C)C)O3)c1 585280921 CSVJLGOSRIESHJ-QGZVFWFLSA-N 403.460 2.173 0 40 HEAB Cc1noc(C)c1CC(=O)N1CCO[C@](COc2ccc(Cl)cc2)(CC(N)=O)C1 585283994 GMUCANPCJRUOMH-HXUWFJFHSA-N 421.881 2.039 0 40 HEAB NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1 675436951 CYRLXGFNVPSVIW-QGZVFWFLSA-N 412.877 2.154 0 40 HEAB COc1ccc(CN2CC3(CCC2=O)CCN(C(=O)c2cccn(C)c2=O)CC3)cc1 2055796056 QKIWNUXBPDYQQJ-UHFFFAOYSA-N 423.513 2.439 0 40 HEAB O=C(O)c1cc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1Cl 3356687 RKVYLJOHFQPBHQ-MRXNPFEDSA-N 422.846 2.494 0 40 HEAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1cccs1 4853515 PAPOHIJNOWYNIF-UHFFFAOYSA-N 406.441 2.238 0 40 HEAB CN(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 5068438 HHZPFGSBCVAPPY-UHFFFAOYSA-N 407.879 2.484 0 40 HEAB Nn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccc(F)cc1 5473906 NSUSETLIHUZFEQ-QGZVFWFLSA-N 413.478 2.490 0 40 HEAB CN(C)S(=O)(=O)c1ccc(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nc1 7356845 RLINEHGPIOAOCK-SFHVURJKSA-N 421.544 2.024 0 40 HEAB Cc1ccc(C)c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)c1 8038205 KAGLPODTOAQRBU-KRWDZBQOSA-N 423.469 2.287 0 40 HEAB Cc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCCNc1cccc(Cl)c1 10049428 XVJVUIUIUDJQKO-UHFFFAOYSA-N 400.870 2.448 0 40 HEAB COc1cc(C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc(OC)c1OC 10542637 XVETZIBSGAYAAJ-UHFFFAOYSA-N 420.487 2.166 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)c3cccc(NS(C)(=O)=O)c3)CC2)c(F)c1 11009206 QOPGPSKCGCWEQE-UHFFFAOYSA-N 419.478 2.362 0 40 HEAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)N(C)C)c1 11083251 UVZSCOCNIGZUJS-UHFFFAOYSA-N 412.515 2.454 0 40 HEAB COc1ccccc1C(=O)NCCn1ncc2c(=O)n(Cc3ccccc3C)cnc21 12072093 IWWUXNGNCZQSQB-UHFFFAOYSA-N 417.469 2.388 0 40 HEAB Cc1ccc2c(c1)[C@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)CC1(CCOCC1)O2 12087017 SINHMXSHTCQJIS-GOSISDBHSA-N 422.547 2.156 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)COC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O 12566729 YYIOJKBVTLDIDV-CYBMUJFWSA-N 424.409 2.030 0 40 HEAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1ccccc1Br 12762120 KKVSKCFQJLNDLC-UHFFFAOYSA-N 421.295 2.249 0 40 HEAB CN(Cc1ccc(Br)cc1)C(=O)COc1ccc(-n2cnnn2)cc1 12999551 SPXOYZWPOJPTNV-UHFFFAOYSA-N 402.252 2.462 0 40 HEAB Cc1cccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c1NC(=O)c1ccco1 14267611 MVRCZKZBKNKFID-UHFFFAOYSA-N 413.455 2.418 0 40 HEAB COC(=O)CNC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1 15565889 GPTNKDOLJJGRSX-UHFFFAOYSA-N 401.426 2.444 0 40 HEAB CCCCN1C(=O)C[C@H](C(=O)N2CCN(C(C)=O)CC2)[C@H]1c1ccc(OC)cc1 16695422 LFOVMZYCCDIKID-PZJWPPBQSA-N 401.507 2.076 0 40 HEAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc3c(c2)OCCO3)c1 17858666 IEGQIVCEPKZFPC-UHFFFAOYSA-N 410.879 2.292 0 40 HEAB O=C(CN1C(=O)N2CCN=C2c2cnn(-c3ccccc3)c21)NCCc1ccccc1 19371367 BQNSPLIGPAKKIT-UHFFFAOYSA-N 414.469 2.233 0 40 HEAB COc1ccc2c(c1)N[C@H](C1CCN(C(=O)[C@H]3CC=CCC3)CC1)NS2(=O)=O 19562649 BSKZHXXTIDGAHL-KXBFYZLASA-N 405.520 2.320 0 40 HEAB CC(C)NC(=O)c1cc([C@H]2CN(C(=O)c3cnn(C)c3)CCO2)nc2ccccc12 19762560 SJYBRTIWWRTIJK-HXUWFJFHSA-N 407.474 2.320 0 40 HEAB COc1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)N3CCN(C)CC3)no2)cc1 20504020 HWBADRJOBIRDAT-OALUTQOASA-N 412.534 2.283 0 40 HEAB biogenic,in-vitro CN1CCN([C@@H](CNC(=O)C(=O)NCCC2=CCCCC2)c2ccc(F)cc2)CC1 22795825 ZLBKTRNRCVAXTD-NRFANRHFSA-N 416.541 2.237 0 40 HEAB CN1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccc(C(F)(F)F)cc2)CC1 22926951 OPURDJSLFFTBCW-CMKODMSKSA-N 424.511 2.393 0 40 HEAB biogenic,in-vitro Cc1ccc(S(N)(=O)=O)cc1C(=O)O[C@H](C)C(=O)N[C@@H]1CCCc2ccccc21 24487281 RKDMRIDZSBMIOO-AUUYWEPGSA-N 416.499 2.382 0 40 HEAB O=c1n(CN2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)nc2ccccn12 26688041 VITJSMXFSGICQZ-UHFFFAOYSA-N 407.396 2.170 0 40 HEAB COC(=O)c1ccc(C(=O)NC[C@H](c2ccc(OC)cc2)N2CCOCC2)s1 29901171 PWKOOVXJCPJZDE-MRXNPFEDSA-N 404.488 2.347 0 40 HEAB CCC[C@H](C)NC(=O)[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NCC)c2)C1 50736533 AWEKITHDFPXKLY-RDJZCZTQSA-N 409.552 2.142 0 40 HEAB Cc1nc2ncnn2c(C)c1CCC(=O)N1CCC[C@H](C(=O)NC2CCCCC2)C1 58004399 MFLUJEKNJYKEBW-KRWDZBQOSA-N 412.538 2.361 0 40 HEAB CCOc1ccc(S(=O)(=O)NCC(=O)NCc2cccc(OC)c2)cc1OCC 72296354 AHUDCITWHVRRME-UHFFFAOYSA-N 422.503 2.087 0 40 HEAB C[C@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2coc4ccccc4c2=O)C3)C[C@H](C)O1 72335579 QWDKNMLYYNCKCZ-GJZGRUSLSA-N 422.485 2.048 0 40 HEAB Cc1cc(C)nc(N2CCC(C(=O)N3CCN(CCc4ccccn4)CC3)CC2)n1 79476914 ZTOZXZSEEOICPT-UHFFFAOYSA-N 408.550 2.092 0 40 HEAB CC(C)OC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 101003172 BGCYXUCMXXMRBQ-HZLBELHRSA-N 408.454 2.243 0 40 HEAB O=C(CNC(=O)OCc1ccccc1)NC1CCN(c2cc3c(nn2)CCCC3)CC1 225793450 XJIJIHOPWQNWQR-UHFFFAOYSA-N 423.517 2.367 0 40 HEAB CC[C@@H]1CCCCN1CCCNS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 225842985 DFWQQHQSPJAEJC-CYBMUJFWSA-N 417.601 2.456 0 40 HEAB Cc1nonc1CC(=O)N1CCO[C@H](c2cc(CCOc3cccc(F)c3)[nH]n2)C1 257296088 RBEJCTKQJVJPPM-IBGZPJMESA-N 415.425 2.004 0 40 HEAB Cc1nc(C(=O)N2CCO[C@H](c3cn4c(N5CCOCC5)cccc4n3)C2)cs1 306138861 SJOYJGXZUNJZFE-KRWDZBQOSA-N 413.503 2.150 0 40 HEAB CN1Cc2nnc(C(=O)NC3CCCCC3)n2C[C@]12CCN(Cc1ccsc1)C2 306141632 WCMRHCGXGNMUBJ-OAQYLSRUSA-N 414.579 2.492 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)ccc1C 408627470 ZYQPUVWTJFGZDZ-UHFFFAOYSA-N 417.531 2.264 0 40 HEAB C[C@H](Oc1ccc2c(c1)OCO2)C(=O)Nc1cc2c(cc1F)N(C)S(=O)(=O)N2C 575611398 FJHKDPALTOTBDE-JTQLQIEISA-N 423.422 2.091 0 40 HEAB O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1CCOCC1 604405598 RPZMVWKWQKLOHN-OAQYLSRUSA-N 405.454 2.440 0 40 HEAB biogenic CCN1CC[C@@]2(CN(S(C)(=O)=O)CC23CCN(CC2CCCCC2)CC3)C1=O 2055794292 AFIWKHBCYIIUKN-OAQYLSRUSA-N 411.612 2.163 0 40 HEAB O=C1C[C@H](CN2C(=O)NC3(CCSCC3)C2=O)CN1Cc1cc(F)cc(F)c1 2298048807 ILPLNXASRREQEI-ZDUSSCGKSA-N 409.458 2.131 0 40 HEAB CCOC(=O)Cn1nnnc1CN(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 925859 FWZNVTJCJDCGEL-UHFFFAOYSA-N 424.505 2.331 0 40 HEAB COC(=O)c1ccccc1NC(=O)COC(=O)c1cc(OC)c(OC)cc1OC 3224882 DCMWLJGKVLZPEB-UHFFFAOYSA-N 403.387 2.295 0 40 HEAB COCCn1c(S[C@@H](C(C)=O)C(=O)N(C)C)nnc1-c1c[nH]c2ccccc12 4138706 ZVMDUMPTWBMJBI-INIZCTEOSA-N 401.492 2.211 0 40 HEAB COc1ccc(-n2c(C)cn3c4c(=O)n(CC(C)C)c(=O)n(C)c4nc23)c(OC)c1 4250632 GLTZIFDWOUUJBL-UHFFFAOYSA-N 411.462 2.120 0 40 HEAB C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1 6552945 CMBQUJCYRYNBNG-ZBFHGGJFSA-N 414.462 2.117 0 40 HEAB CCCCn1c(N)c(N(C)C(=O)c2oc3ccccc3c2COCC)c(=O)[nH]c1=O 6608494 FHECXBAAHMFTHP-UHFFFAOYSA-N 414.462 2.478 0 40 HEAB Cc1ccc(CN(C(=O)[C@@H]2COc3ccccc3O2)[C@@H]2CCS(=O)(=O)C2)cc1 6922820 VZKYRCXWWDGFKX-XLIONFOSSA-N 401.484 2.351 0 40 HEAB COc1cc(C(C)=O)ccc1OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 7142731 GTWOFGPHJBNUPP-QGZVFWFLSA-N 409.504 2.235 0 40 HEAB NC(=O)c1ccc(NC(=O)CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1 7251873 RAGVWYVPOHXQRN-FQEVSTJZSA-N 422.485 2.004 0 40 HEAB COc1cc(C(=O)N2CCN(c3ncccn3)CC2)cc(OC)c1Br 7955708 RNOVURPKHWQUOF-UHFFFAOYSA-N 407.268 2.219 0 40 HEAB COc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 8165018 XOLHCYFNZKRGMG-VAWYXSNFSA-N 400.500 2.383 0 40 HEAB C[C@@H]1C(=O)N2CCCc3cc(NC(=O)C(=O)NCc4ccc5c(c4)OCO5)cc1c32 9738071 WWHNLCBHFCZIJK-LBPRGKRZSA-N 407.426 2.067 0 40 HEAB CCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccccc4F)c3n2)cc1OC 9738883 ZQLUMVMTFQOZEQ-UHFFFAOYSA-N 423.404 2.421 0 40 HEAB COc1ccccc1-n1nnnc1SCC(=O)Nc1ccccc1C(=O)NC1CC1 9817387 QYTBMQUYURNFNQ-UHFFFAOYSA-N 424.486 2.294 0 40 HEAB CC(=O)c1cccc(S(=O)(=O)N2CCN(c3ncnc4ccsc34)CC2)c1 11000603 PSDPLRHOLNONIR-UHFFFAOYSA-N 402.501 2.405 0 40 HEAB COc1ccc2c(c1)N[C@]1(COC3(CCN(S(C)(=O)=O)CC3)C1)c1cccn1-2 12086249 OXHQWYJFKJIEKZ-HXUWFJFHSA-N 403.504 2.321 0 40 HEAB COc1ccccc1N1CCn2c1nc1c2c(=O)n(Cc2ccccc2C)c(=O)n1C 12538640 VNHHWJKCKIYADY-UHFFFAOYSA-N 417.469 2.414 0 40 HEAB O=C(CNC(=O)c1ccc2c(c1)OCO2)NCc1ccc(OCC(F)(F)F)cc1 12737375 XTWJKBOAUBJQQU-UHFFFAOYSA-N 410.348 2.403 0 40 HEAB C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc2c(c1)OC(F)(F)O2 16104019 IPIABNHFYMNKSP-VIFPVBQESA-N 402.350 2.453 0 40 HEAB COc1ccccc1CC(=O)N1CCCC[C@H]1c1nc(O)c2c(n1)CN(C(C)=O)CC2 19018971 GJWMRKSVQKUYJW-IBGZPJMESA-N 424.501 2.392 0 40 HEAB CS(=O)(=O)N1CCc2cc(NC(=O)CCc3nc(-c4cccnc4)no3)ccc21 19573092 ZFASIULEYHWGNV-UHFFFAOYSA-N 413.459 2.025 0 40 HEAB O=C(c1ccc2nsnc2c1)N1CCO[C@@H](C(=O)N2CCc3ccccc3C2)C1 19747742 SGXKEECIFUHRLN-LJQANCHMSA-N 408.483 2.117 0 40 HEAB COCCNC(=O)c1cc([C@H]2CCN(C(=O)c3cccnc3N)C2)nc2ccccc12 19761509 AFIYMGOUUNJVQY-HNNXBMFYSA-N 419.485 2.218 0 40 HEAB CCOC(=O)c1c(NC(=O)CN2CCN(CC)CC2)sc2c1CC(C)(C)OC2 20461789 PFQGPLOHTXEVFY-UHFFFAOYSA-N 409.552 2.352 0 40 HEAB COc1ccc(-c2nc(Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)co2)cc1 22842288 GPQLUUIMDHGTBV-UHFFFAOYSA-N 415.471 2.345 0 40 HEAB Cc1nc(NC(=O)c2cccc(NS(C)(=O)=O)c2)sc1-c1nnc(S)n1C 24749438 HKOQOZNAGMYECU-UHFFFAOYSA-N 424.533 2.160 0 40 HEAB O=c1[nH]c(CN2CCN(Cc3nc(-c4ccccc4)no3)CC2)nc2ccccc12 26182534 RRZZUJGFRXCGGG-UHFFFAOYSA-N 402.458 2.291 0 40 HEAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1 32080872 ABXLGNFWBSSVML-ZFWWWQNUSA-N 400.456 2.264 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)c1C 34859786 CSQVXYCKGYLNAV-UHFFFAOYSA-N 421.494 2.162 0 40 HEAB CCc1ccc2c(CN3CCN(S(=O)(=O)N(CC)CC)CC3)cc(=O)oc2c1 34884223 CKJCATJQRXDKCO-UHFFFAOYSA-N 407.536 2.060 0 40 HEAB CCOC(=O)N1CCc2nn(CC(=O)Nc3cc(Cl)ccc3OC)c(=O)cc2C1 67318980 DKXPABWIRLTGIY-UHFFFAOYSA-N 420.853 2.059 0 40 HEAB C[C@H](C(=O)Nc1nccs1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1O2 72326640 BMSWXGGWCYJKMI-CWTRNNRKSA-N 400.460 2.001 0 40 HEAB CCCc1cc(C(=O)N2CCC([C@@H]3Nc4ccccc4S(=O)(=O)N3)CC2)no1 72338826 UOFAXVLRTZZQQK-GOSISDBHSA-N 404.492 2.209 0 40 HEAB Cc1ccc(N2C[C@H](C(=O)NCCn3ccnc3-c3ncccn3)CC2=O)cc1C 96103902 DJNDZBOJWABFRJ-QGZVFWFLSA-N 404.474 2.126 0 40 HEAB Cc1ccc(C(=O)COC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1C 100824776 WGQQQCVCFJSLLX-YMDUPTGGSA-N 407.466 2.473 0 40 HEAB O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 102327773 OVFTZJFMXDDAOI-BETUJISGSA-N 419.363 2.176 0 40 HEAB C[C@H](C(=O)NCc1nc(-c2ccccc2)no1)N(c1ccccc1F)S(C)(=O)=O 220321659 ATKVNUWCGDLFNV-CYBMUJFWSA-N 418.450 2.347 0 40 HEAB COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C 223115030 VXNXUVSYBJOFTD-UHFFFAOYSA-N 402.516 2.469 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](CN2C(=O)COC2=O)c2ccccc2)cc1F 225638363 HXUREHDAILVISV-INIZCTEOSA-N 422.434 2.223 0 40 HEAB Cn1ccc(C(=O)N2CCC3(CC2)c2ccccc2N(CC2CC2)S3(=O)=O)n1 306141512 VYRCLGLUMTVLEQ-UHFFFAOYSA-N 400.504 2.111 0 40 HEAB COC(=O)c1ccc(C(=O)N2CC[C@H](Oc3ncc(Br)cn3)C2)cc1 585147062 BHAXYWOKBQGCSQ-AWEZNQCLSA-N 406.236 2.319 0 40 HEAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@]3(F)CCOC3)CC2)c(C)c1C 1117377215 SBIPOJICUNDMPR-FQEVSTJZSA-N 412.527 2.190 0 40 HEAB CCc1nnc2ccc(N3C[C@@H]4CN(C(=O)c5ccc(OC)c(F)c5)C[C@H]4C3)nn12 1888919566 PVGIKXYSSAXOKK-HUUCEWRRSA-N 410.453 2.043 0 40 HEAB O=C(NCc1ccc(F)cc1F)[C@H]1C[C@@]2(CO1)CN(Cc1ccncc1)CCO2 2056226295 OUHLMRCDHBXVFV-CTNGQTDRSA-N 403.429 2.036 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2N)cc1 2387507 XBVNDJIMJIJLOO-UHFFFAOYSA-N 413.459 2.170 0 40 HEAB COc1cc(/C=C2\NC(=O)NC2=O)c(Br)c(Br)c1OC 2770718 VCDATRNOUVUZJD-UTCJRWHESA-N 406.030 2.409 0 40 HEAB CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3cccc(OC)c3)o2)CC1 4076665 ZJJZVQBDQXBQST-UHFFFAOYSA-N 406.464 2.138 0 40 HEAB COc1ccc([C@@H]2OC[C@@H]3O[C@@H](OC)[C@@H](OCc4ccccc4)[C@@H](O)[C@@H]3O2)cc1 4357135 GCNYNGRGHGOIDD-ZOJFBHTKSA-N 402.443 2.427 0 40 HEAB CCOc1ccc(C(=O)COC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)cc1 5040747 MCJWIVBYYRBWBD-LHSJRXKWSA-N 402.447 2.312 0 40 HEAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCCCCC1 5602823 JUNANUGPTXGNJD-UHFFFAOYSA-N 410.536 2.315 0 40 HEAB O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc(N2CCCC2=O)cc1 6103393 CQAFSOKSQFRRTE-UHFFFAOYSA-N 407.470 2.319 0 40 HEAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 6375714 VXWBEOGFYCAENQ-KRWDZBQOSA-N 402.516 2.459 0 40 HEAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1nc(N)cc(N)n1 6533270 QSRSZUTWXFDMOP-UHFFFAOYSA-N 417.413 2.416 0 40 HEAB COc1cc(C(C)=O)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 6905815 KNCVFMLXZDUJHD-UHFFFAOYSA-N 406.460 2.166 0 40 HEAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)NC3(CCCCC3)C1=O)O[C@H](C)C2 9596646 GMHXCJAHDXMSET-CQSZACIVSA-N 415.490 2.280 0 40 HEAB CCOc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 10220145 AVVGEYDZIFPTPF-UHFFFAOYSA-N 409.895 2.280 0 40 HEAB CC(C)OCCCNC(=O)CN1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2 12086346 NVTGTYLQZKXQQQ-JOCHJYFZSA-N 402.491 2.334 0 40 HEAB Cc1cc(-c2cnc(N3CCOCC3)nc2C2CCN(Cc3nccn3C)CC2)on1 12088087 KTVHLGLWNSWJQI-UHFFFAOYSA-N 423.521 2.390 0 40 HEAB COC(=O)CN1C(=O)[C@@](O)(CC(=O)c2ccccc2)c2cc(Br)ccc21 12868526 KODGQLGRHJLBTB-LJQANCHMSA-N 418.243 2.429 0 40 HEAB CCN(CC(=O)Nc1ccccc1OC)C(=O)CN1C(=O)[C@H](C)Oc2ccccc21 12933412 GTGRUXHIJRICOV-HNNXBMFYSA-N 411.458 2.296 0 40 HEAB Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccccc2F)ccc1F 13371823 KCQBCZRGISANEP-ROUUACIJSA-N 415.483 2.002 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)[C@@H]2COc3ccccc3O2)cc1 14094319 ZQOVMJCREDAGTO-IBGZPJMESA-N 404.488 2.173 0 40 HEAB Cc1nn(C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 14250916 PFHUVLNBJBAIPW-UHFFFAOYSA-N 424.954 2.156 0 40 HEAB COc1ccc(OCCn2c3ccccc3n3c(=O)c(CCC(=O)O)nnc23)cc1 15085004 OJBHVMUPYXJLKZ-UHFFFAOYSA-N 408.414 2.149 0 40 HEAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)C1=O 16026116 OLHAMOLAGPFTLP-DEOSSOPVSA-N 420.513 2.188 0 40 HEAB NC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)[C@H]2CCC(=O)N2)C1 19348258 NZWRRUGHBAFAGE-VGOFRKELSA-N 411.527 2.330 0 40 HEAB NS(=O)(=O)c1ccc(CCC(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)cc1 32754672 RVSMBVNRXQLNKA-UHFFFAOYSA-N 410.499 2.459 0 40 HEAB O=C(CCN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O)N[C@H]1C=CS(=O)(=O)C1 33543155 GHCMOMYPQOKBBV-BOIYSKOKSA-N 418.496 2.096 0 40 HEAB O=C(Cn1nnc2ccccc2c1=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 36391206 HCMWBQMXIUDQLB-UHFFFAOYSA-N 421.438 2.325 0 40 HEAB O=C(c1cccc(-c2nnn[nH]2)c1)N1CCN(CCOc2ccc(Cl)cc2)CC1 39985006 IUCIOBBNGMJMCF-UHFFFAOYSA-N 412.881 2.357 0 40 HEAB Cc1ccc(-n2cnnn2)cc1NC(=O)N[C@@H](CN1CCCC1=O)c1ccccc1 40120591 KXSIFTSGIKVCOF-IBGZPJMESA-N 405.462 2.456 0 40 HEAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(CC(C)C)c(=O)c2sccc21 57486040 DEPUHMPQQSBURF-UHFFFAOYSA-N 415.471 2.306 0 40 HEAB CCOC(=O)N1CCN(C(=O)Cc2nnc(-c3cccc(Br)c3)o2)CC1 62007236 RPQYVDPPQREXBW-UHFFFAOYSA-N 423.267 2.342 0 40 HEAB Cc1cnc(NC(=O)[C@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2ccccc2O3)s1 72326735 YOKSHLVEMBSIPG-RNODOKPDSA-N 414.487 2.310 0 40 HEAB Cc1ccc(CN2C[C@H](C(=O)N3CCC[C@H]3CN3C[C@H](C)O[C@H](C)C3)CC2=O)cc1 84148831 IDGMZEBFGVYNAO-KIZRIRGWSA-N 413.562 2.444 0 40 HEAB O=C1[C@@H]2C[C@@H](CN2C(=O)C2CCOCC2)Oc2ccccc2N1Cc1ccccn1 96111971 RKHBVBFSSKKNJJ-ICSRJNTNSA-N 407.470 2.403 0 40 HEAB biogenic,in-vitro C[C@H](OC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C(=O)N1c2ccccc2C[C@@H]1C 108838230 LQHYUYRBSDWLPK-LAQRGFTBSA-N 410.470 2.237 0 40 HEAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(C)(=O)=O)c(OC)c1 223566155 HDWYDDNSWYKHQM-AWEZNQCLSA-N 422.503 2.356 0 40 HEAB O=C(O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Br)cc1 224730064 PTFLDRIFNZGIDG-UHFFFAOYSA-N 414.233 2.458 0 40 HEAB COc1ccc(OCCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1 225158688 YSNMFXMWFIDDTK-UHFFFAOYSA-N 416.499 2.352 0 40 HEAB O=C(Nc1ccccc1)c1nnc2n1C[C@@H]1CN(C(=O)Cc3ccccc3)C[C@H]1C2 306133645 MRYJVYBYBYJWEB-MSOLQXFVSA-N 401.470 2.404 0 40 HEAB O=C(CO[C@H]1CSC2(C1)CN(C(=O)c1ccc3c(c1)COC3)C2)N1CCCC1 575404708 UQDXGLCDEZARNW-GOSISDBHSA-N 402.516 2.056 0 40 HEAB Cc1nc2ncnn2c(N2CCN(c3ccc4nc(C(C)(C)C)cn4n3)CC2)c1C 1888921811 PQAPOKALBQBAIA-UHFFFAOYSA-N 405.510 2.408 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(F)c(F)cc2Cl)cc1 3273387 QMIRASOWZKPPQQ-UHFFFAOYSA-N 404.778 2.061 0 40 HEAB Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCc5ccccc54)cnc32)cc1C 4341849 ASNIIFWKUAUELB-UHFFFAOYSA-N 400.442 2.183 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c1 5222272 WHEXASHAGHVEDM-ZDUSSCGKSA-N 410.879 2.441 0 40 HEAB Cc1cccc(C)c1NC(=O)CNC(=O)COC(=O)COc1ccc2c(c1)CCC2 5241976 KUCHJTVYXNHXMG-UHFFFAOYSA-N 410.470 2.469 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCCOc2cccc(C)c2)cc1 6081213 QIEAUDXHBWQZKW-UHFFFAOYSA-N 420.487 2.196 0 40 HEAB CCc1ccccc1OCC(=O)N(C)Cc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C 6589717 MTTGGLLHMZFCNJ-GOSISDBHSA-N 419.547 2.459 0 40 HEAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Cc1ccc(-c2ccccc2)cc1 6607170 CBMQRKQRWJWLRO-FQEVSTJZSA-N 414.527 2.048 0 40 HEAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)NC(=O)N[C@H]3CCCC[C@@H]3C)C2=O)cc1 8643989 KSVJTETZCSWFOO-HTZUNMPGSA-N 400.479 2.167 0 40 HEAB Cc1nc(NCCc2ccc(S(N)(=O)=O)cc2)c2c(C)c(C(=O)O)sc2n1 8718254 XKDJDDWCVOGOLV-UHFFFAOYSA-N 406.489 2.308 0 40 HEAB O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCc1ccccn1 8792474 CLMXHMWTCGBBRN-IBGZPJMESA-N 405.458 2.122 0 40 HEAB biogenic Cc1cc(NC(=O)C(=O)NCCCc2ccccc2)n(-c2nc(O)cc(C(C)C)n2)n1 9038538 OOAKZALLEYENDG-UHFFFAOYSA-N 422.489 2.487 0 40 HEAB COc1ccc([C@@H]2C/C(=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)NN2)cc1 9318329 RJOQYTJEKMNMNX-MWWIPNPYSA-N 412.833 2.425 0 40 HEAB Cc1noc(Cn2c(=O)c3ccccc3n(CC(=O)Nc3cccc(C)c3C)c2=O)n1 9319884 RIZZOTXPIMDKKR-UHFFFAOYSA-N 419.441 2.158 0 40 HEAB Cc1c(CC(=O)NC[C@@H](O)CO)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 9341167 WTUIRSYHPPRTCL-MRXNPFEDSA-N 415.486 2.141 0 40 HEAB COC(=O)c1sc(S(=O)(=O)Nc2ccc(N(C)C)cc2)c(C(=O)OC)c1C 9468261 ACUGVLXGKGWUSR-UHFFFAOYSA-N 412.489 2.497 0 40 HEAB COc1ccc(CCNC(=O)c2nnn(-c3cccc(Cl)c3)c2N)cc1OC 9576493 WGNOATMCJNCFKC-UHFFFAOYSA-N 401.854 2.493 0 40 HEAB CCn1nc(C)c(CNC(=O)C(=O)Nc2ccccc2C(=O)N2CCCCC2)c1C 9577197 JXCDCBYNEWPEJJ-UHFFFAOYSA-N 411.506 2.401 0 40 HEAB C[C@@H](NC(=O)COC(=O)c1sccc1S(N)(=O)=O)c1cc2ccccc2o1 10937049 CIYIRJICWJEPAT-SNVBAGLBSA-N 408.457 2.176 0 40 HEAB O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)Nc1cccc(F)c1 11613193 UWVGRAKUICPWPP-UHFFFAOYSA-N 410.430 2.446 0 40 HEAB O=C(C[C@H]1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)NCc1cccnc1 11613351 JBGSDTOFISCJBX-INIZCTEOSA-N 418.482 2.331 0 40 HEAB CCc1nn(C)c(NC(=O)CN2CC3(CCOCC3)Oc3ccccc3C2=O)c1C 12086852 RBLVEXRLCSZKJV-UHFFFAOYSA-N 412.490 2.313 0 40 HEAB Cc1nn(C)c(C)c1NC(=O)[C@H](C)N1CC2(CCOCC2)Oc2ccccc2C1=O 12086872 JJQDDZMPWRKXFY-INIZCTEOSA-N 412.490 2.448 0 40 HEAB COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCc3ccncc3)cc2)cc1 12323151 KFCCVDHZGAOQKJ-UHFFFAOYSA-N 411.483 2.499 0 40 HEAB CCCCN(C(=O)c1cccc(C)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12857953 NQSBSDKUZLUXTQ-UHFFFAOYSA-N 407.474 2.317 0 40 HEAB Cc1c(CC(=O)N2CCN(Cc3ccccc3)CC2)c(=O)oc2cc(O)cc(O)c12 13627223 FBAVWNUXULCCCE-UHFFFAOYSA-N 408.454 2.400 0 40 HEAB COC(=O)C1CCN(C(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)CC1 13646432 ANWTVFCBGVEWHZ-UHFFFAOYSA-N 423.318 2.171 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1 13672821 SAROFMSSXLZAPR-UHFFFAOYSA-N 410.517 2.087 0 40 HEAB CCOC(=O)C1=C(CSCc2nc3sc(C)c(C)c3c(=O)[nH]2)NC(=O)N[C@H]1C 14184155 MSQBACOCKIPLPI-VIFPVBQESA-N 422.532 2.353 0 40 HEAB CC(C)[C@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15969563 NRMUVLTVWIKAPL-PWSZPPJVSA-N 403.482 2.306 0 40 HEAB biogenic Cc1cccc2c(=O)[nH]c(COC(=O)CCN3C(=O)[C@@H](C)Oc4ccccc43)nc12 16194788 DTYFHZVDHODIBT-CQSZACIVSA-N 407.426 2.479 0 40 HEAB C[C@@H]1Oc2ccc(NC(=O)CN3C(=O)CC(c4ccccc4)CC3=O)cc2NC1=O 19462159 YIYBLEPUGOIMNN-ZDUSSCGKSA-N 407.426 2.277 0 40 HEAB COc1cc(CN2CCc3nc4cc(OC)c(OC)cc4c(=O)n3CC2)ccc1O 19550091 RYNCXDLQDARGSS-UHFFFAOYSA-N 411.458 2.186 0 40 HEAB COc1ccc(OC)c([C@H](c2nnnn2Cc2ccccc2)N2CCN(C)CC2)c1 19589825 APWAFOGSOIGQFU-OAQYLSRUSA-N 408.506 2.075 0 40 HEAB CNC(=O)[C@]1(Cc2cc(-c3ccccc3C)no2)CCN(C(=O)c2nonc2C)C1 19703587 SNAFCSPDDCYXGB-NRFANRHFSA-N 409.446 2.162 0 40 HEAB CNc1nc([C@@H]2CCCN2C(=O)c2cccc(OC)c2)nc2c1CCN(C(C)=O)C2 19708590 YEZQIMATLNFQBA-IBGZPJMESA-N 409.490 2.409 0 40 HEAB C[C@H](CNC(=O)Cn1cccc(C(=O)Nc2ccc(F)cc2)c1=O)N1CCCCC1 19750703 XTFHLVRZTCWVOC-MRXNPFEDSA-N 414.481 2.230 0 40 HEAB COc1cccc(N2C[C@H](NC(=O)N3CCN(Cc4ccccc4)CC3)CC2=O)c1 22664454 JZEAWJCTUHCQOU-LJQANCHMSA-N 408.502 2.328 0 40 HEAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCN(Cc2ccc3c(c2)CCO3)CC1 22799291 KJZDNMGXNKUAOT-HSZRJFAPSA-N 421.541 2.056 0 40 HEAB CCc1nc2sc([C@H](c3cccc(OC)c3)N3CCC(C(N)=O)CC3)c(O)n2n1 22853801 LTSDOXLHDBIJIU-INIZCTEOSA-N 415.519 2.354 0 40 HEAB COc1cc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc(OC)c1OC 27151050 IEIFSSZMBSDEJK-NUTKFTJISA-N 409.508 2.377 0 40 HEAB biogenic COc1ccc(S(=O)(=O)NC2CC2)cc1NCC(=O)N1CCc2ccccc2C1 29901992 SLWPWCXRHNOPSA-UHFFFAOYSA-N 415.515 2.133 0 40 HEAB COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN([C@H](C(N)=O)c2ccccc2)CC1 32815209 OYIDBUHVUUHJOZ-OALUTQOASA-N 401.894 2.398 0 40 HEAB CCn1c(SCC(=O)N2CCN(C[C@H]3CCCO3)CC2)nnc1-c1cccs1 32987894 XKMOUPXPOUAVBB-OAHLLOKOSA-N 421.592 2.442 0 40 HEAB O=C(O)c1ccccc1C(=O)N1Cc2[nH]cnc2C[C@H]1c1nc(-c2ccncc2)no1 35442238 ICIANKCSIXQQIA-KRWDZBQOSA-N 416.397 2.493 0 40 HEAB biogenic,in-vitro CCOC(=O)Cn1c(SC)nc2sc3c(c2c1=O)CCN(C(=O)OCC)C3 39933048 LAVDOUAURZRPBL-UHFFFAOYSA-N 411.505 2.258 0 40 HEAB CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CN3CCCC3)[C@H](c3ccco3)C2)c1 44893749 NPICHWZLNAWVFG-SFHVURJKSA-N 416.503 2.425 0 40 HEAB Cc1cc(NC(=O)C2CCN(C(=O)c3csc(-c4cnn(C)c4)n3)CC2)no1 44952369 BCJFWSTZFINFCO-UHFFFAOYSA-N 400.464 2.331 0 40 HEAB Cc1ccc(-c2noc(CN3CCN(CCNC(=O)c4ccco4)CC3)n2)cc1F 48353963 ZWXGNWYZBODJKM-UHFFFAOYSA-N 413.453 2.325 0 40 HEAB CN1CCN(C(=O)c2nnc3sc(-c4ccc(Br)cc4)nn23)CC1 57354672 UHSPNNBGFYNSAJ-UHFFFAOYSA-N 407.297 2.003 0 40 HEAB CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 69526441 YLQWSAPUAVCVDT-UHFFFAOYSA-N 405.495 2.015 0 40 HEAB Cc1nnc2ccc(C(=O)N3CCC[C@@H](CN4CCN(c5ccccn5)CC4)C3)cn12 95393613 IFIZWSALICRMQP-IBGZPJMESA-N 419.533 2.107 0 40 HEAB O=C(N[C@@H](c1ccc(F)c(F)c1)c1ncon1)[C@@H]1CN(Cc2ccccc2)CCO1 95452230 HKJAPJKNXVFFGQ-OALUTQOASA-N 414.412 2.454 0 40 HEAB Cc1ccc2[nH]nc(C(=O)NC[C@@H]3CN(C(=O)c4ccccc4)[C@H]4CCN3C4)c2c1 95981067 RZLBPMXYVJBTSJ-ZWKOTPCHSA-N 403.486 2.200 0 40 HEAB Cc1csc(NC(=O)[C@@H]2CCC[C@@H](NC(=O)c3cccnc3)CN(C)C(=O)C2)n1 96113310 KKTIOTKFTRAKAN-GDBMZVCRSA-N 415.519 2.232 0 40 HEAB biogenic,in-vitro COc1ccc(CCN2C[C@H]3CCN(C(=O)C4CCC4)CC[C@H]3S2(=O)=O)cc1 96145520 QAKFOWFQFLNBMA-UYAOXDASSA-N 406.548 2.290 0 40 HEAB C[C@H]1CCCN(Cc2ccc(CNC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)C1 102792642 JKOAALIAIJEOTA-DEEBSWQRSA-N 421.541 2.342 0 40 HEAB Cc1c(Cl)cccc1NC(=O)COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 207515639 OTCAVWHINHRGCM-GNTOHDJUSA-N 404.850 2.161 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1C(=O)NC(C)C 223787085 IADHKGYUDNMXMG-UHFFFAOYSA-N 419.503 2.336 0 40 HEAB COc1ccccc1OCCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 225142348 YSOMMFIYFQCNJY-UHFFFAOYSA-N 416.499 2.352 0 40 HEAB COc1ccccc1CNC(=O)C(=O)NC[C@@](O)(c1ccsc1)c1ccco1 244947634 DTYXAHYMWFUCSX-HXUWFJFHSA-N 400.456 2.018 0 40 HEAB Cc1nnnn1-c1cccc(C(=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 257267345 MGWRXUDKTSQEQW-UHFFFAOYSA-N 411.365 2.108 0 40 HEAB CNC(=O)c1ccc(-c2cccc([C@H]3CN(c4nc(C)cc(C)n4)CCO3)n2)cn1 257322344 WFPGXGXAYWOJES-HXUWFJFHSA-N 404.474 2.488 0 40 HEAB CN1c2ccccc2N(C2CCN(C(=O)COc3ccccc3F)CC2)S1(=O)=O 390831028 PDYPSKFTOXJEPR-UHFFFAOYSA-N 419.478 2.397 0 40 HEAB O=C1C[C@@H](Cc2ccc(NC(=O)N3CCn4c(nnc4C4CCCC4)C3)cc2)C(=O)N1 554481378 PBGOYXAUSMUPRR-MRXNPFEDSA-N 422.489 2.189 0 40 HEAB CN(CCCCCCN(C)C(=O)c1ccc[n+](C)c1)C(=O)Oc1ccc[n+](C)c1 675082251 OAAFHPTZPKLKKC-UHFFFAOYSA-N 400.523 2.099 0 40 HEAB COCc1cn(C2C[C@@H]3CC[C@H](C2)N3S(=O)(=O)c2ccc(OC)c(F)c2)nn1 1888890161 HBMSCKASIFBPQR-YIONKMFJSA-N 410.471 2.129 0 40 HEAB Cc1nc(C)c(-c2ccc(N3CCN(c4ncnc5ncn(C)c45)CC3)nn2)s1 1888921889 RDEJKBUBGBKWEO-UHFFFAOYSA-N 407.507 2.220 0 40 HEAB COc1ccc(OC)c(-c2cc(C(=O)NCC3(O)CSCCSC3)n(C)n2)c1 1889138882 XEYARCOCCCKVLO-UHFFFAOYSA-N 423.560 2.045 0 40 HEAB CCCn1c(SCC(=O)Nc2cccc(C)c2C)nc2c1c(=O)n(C)c(=O)n2C 880831 RIFIMQCMNKYPFZ-UHFFFAOYSA-N 415.519 2.191 0 40 HEAB COC(=O)COc1cc(Br)c(/C=C2/SC(=O)NC2=O)cc1OC 1012958 LTIDNNMAEFQZOC-NYYWCZLTSA-N 402.222 2.333 0 40 HEAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCc1ccccc1)c1ccccc12 1424524 PONOVHJSZCAELA-NRFANRHFSA-N 408.483 2.431 0 40 HEAB COC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N2CCc3cc4c(cc3[C@@H]12)OCO4 1562616 HPTPTUZAMJLCMK-PMACEKPBSA-N 411.410 2.442 0 40 HEAB O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc2nsnc12 2324875 RCAUBCUODPQDRV-AWEZNQCLSA-N 402.457 2.147 0 40 HEAB CNC(=O)NC(=O)[C@@H](Sc1nnnn1-c1cc(C)ccc1OC)c1ccccc1 3557935 CLDYOTALVXLFIW-INIZCTEOSA-N 412.475 2.268 0 40 HEAB CCOc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC)CC3=O)cc2)cc1 5060572 SKYYTJWOZLIGEF-OAHLLOKOSA-N 411.458 2.202 0 40 HEAB O=C(c1ccc(N2CCCCS2(=O)=O)cc1Cl)N1CCC2(CC1)OCCO2 5099747 GKHHZCYOAZYURJ-UHFFFAOYSA-N 414.911 2.249 0 40 HEAB Cc1cc(C)c(C(=O)[C@H](C)OC(=O)CNC2=NS(=O)(=O)c3ccccc32)cc1C 6101093 CIWCOUGMDKLEHH-HNNXBMFYSA-N 414.483 2.465 0 40 HEAB COc1ccc(CCn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 6553951 XSNDFAPDCHMVAN-UHFFFAOYSA-N 419.485 2.311 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(NC(=O)c2nc3nc(C)cc(C)n3n2)ccc1C 6628117 LDVBZZMESRNGGK-UHFFFAOYSA-N 416.507 2.332 0 40 HEAB CCn1c(CN2CCC(C)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 6908092 CQGNFEFQSXWVLL-UHFFFAOYSA-N 406.552 2.309 0 40 HEAB COc1ccc(-c2noc(CSc3nnc(C(F)(F)F)n3N)n2)c(OC)c1 7082224 OWZKZUPKIMNBLQ-UHFFFAOYSA-N 402.358 2.370 0 40 HEAB COc1ccccc1OCCC(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCC2 7157571 VGOZVSWKQNBTBI-UHFFFAOYSA-N 418.471 2.295 0 40 HEAB COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1 7971515 RLOWSRGZYWJPOG-UHFFFAOYSA-N 420.487 2.285 0 40 HEAB COc1ccccc1-c1noc(CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)n1 8133964 JGHIMNRHLPIQLB-NRFANRHFSA-N 406.398 2.475 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)cc1 8651028 ZTIHVSZAXBHQOM-AWEZNQCLSA-N 415.471 2.156 0 40 HEAB CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)C(=O)O 8971580 MYDLBGZFEPQYJJ-MSOLQXFVSA-N 409.442 2.111 0 40 HEAB biogenic CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2CC(=O)N(Cc3ccc(F)cc3)C2)cc1 9038234 PFAHNFDSIWBJNN-MRXNPFEDSA-N 419.478 2.111 0 40 HEAB CCCCc1ccc(C(=O)NCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1 9060337 CURRFANAOCQNBU-UHFFFAOYSA-N 409.534 2.146 0 40 HEAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(O)[nH]c(=O)n(C2CCCCC2)c1=O 9330062 ZQOIJGBQXQWFPO-LJQANCHMSA-N 410.474 2.472 0 40 HEAB biogenic CCOc1ccc(N2C[C@H](C(=O)NCc3nnnn3-c3ccc(C)cc3)CC2=O)cc1 9570626 PXLBAVMVRUKDHC-MRXNPFEDSA-N 420.473 2.039 0 40 HEAB CCOC(=O)c1c(NC(=O)CSc2cccc[n+]2[O-])sc(C(=O)N(C)C)c1C 9882742 AMSGXFRKYGJTOP-UHFFFAOYSA-N 423.516 2.299 0 40 HEAB Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCNc1ccccc1Cl 10049495 NRZIHDGGESPFCW-UHFFFAOYSA-N 414.897 2.459 0 40 HEAB CC1(C)C(=O)N=C(S)N2C(=O)C[C@H](C(=O)Nc3cccc(Cl)c3Cl)N21 10153666 NEWFZAABNFFGAX-SECBINFHSA-N 401.275 2.354 0 40 HEAB COc1ccc(NC(=O)Cn2ccn(-c3cc(C)cc(C)c3)c(=O)c2=O)cc1OC 10272852 MVBGFMCKJSGJQB-UHFFFAOYSA-N 409.442 2.272 0 40 HEAB CCc1cc(C(F)(F)F)n2nc(C3CCN(S(=O)(=O)N(C)C)CC3)cc2n1 12160431 ARVQZNBMYINSRE-UHFFFAOYSA-N 405.446 2.296 0 40 HEAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@@H](NC(=O)C[C@H]2CCS(=O)(=O)C2)C1 12238360 WUMHGXUMLKIJSL-PBHICJAKSA-N 414.531 2.493 0 40 HEAB CCCN(C(=O)Cc1cccc(F)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12858012 CIDHERAHIJWUHK-UHFFFAOYSA-N 410.449 2.292 0 40 HEAB COc1ccc(OC)c(C2=NN(C(=O)CCC(=O)O)[C@]3(C2)C(=O)Nc2ccccc23)c1 13626258 QEBXVPKENSJLIU-QFIPXVFZSA-N 423.425 2.353 0 40 HEAB C[C@@H](NC(=O)c1cccs1)C(=O)N1CCC(O)(Cn2ccc3ncccc32)CC1 19077803 BJQREPMVZFLVBA-OAHLLOKOSA-N 412.515 2.270 0 40 HEAB Cc1cc2ncc(C(=O)N3CCN(CCOc4ccc(Cl)cc4)CC3)c(N)n2n1 19130290 SJQNSDCIKAHKSU-UHFFFAOYSA-N 414.897 2.110 0 40 HEAB Cc1cc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(C)CC3)c(=O)[nH]c2cc1C 20083656 NENBZXRRZASNBF-LJQANCHMSA-N 409.538 2.223 0 40 HEAB CCc1nc2sc([C@H](c3ccccc3Cl)N3CCN(CCO)CC3)c(O)n2n1 22578203 PZKATGRBAPRZFH-INIZCTEOSA-N 421.954 2.412 0 40 HEAB CC[C@H](NC(=O)CN1CCN(CC(=O)N2CCCCC2)CC1)c1ccc(C)cc1 23266634 XKAMELOGAAVBJD-NRFANRHFSA-N 400.567 2.192 0 40 HEAB Cc1ccc(CN2C[C@@H](C(=O)OCc3cc(=O)n4c(C)csc4n3)CC2=O)cc1 24755225 HPPQXSZZTRJNCA-INIZCTEOSA-N 411.483 2.465 0 40 HEAB CCOC(=O)N1CCC[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1 28270370 VLXOWBGQJRVIHT-HNNXBMFYSA-N 409.508 2.278 0 40 HEAB Cc1c(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cnn1-c1cccc(Cl)c1 32241133 UZVXNQXLOAFLDK-UHFFFAOYSA-N 415.925 2.214 0 40 HEAB CCCn1c(=O)n(CC(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)c2ccccc21 32250979 GYOFRYWNZYXNNW-HXUWFJFHSA-N 422.529 2.230 0 40 HEAB CCn1c(=O)[nH]c(=O)c2c(C(=O)NCC3(c4ccccc4)CC3)cc(C3CC3)nc21 32459044 XDTUEUOOLBJPKY-UHFFFAOYSA-N 404.470 2.444 0 40 HEAB Cc1cc(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)c(C)n1C1CCCCC1 32754645 KZPJNPPJXNXVTC-UHFFFAOYSA-N 416.566 2.227 0 40 HEAB COc1cc(OC)cc([C@H](NC(=O)CNC(=O)c2ccccc2C)c2nccn2C)c1 32843506 ZRMZFKUWSFOUIG-NRFANRHFSA-N 422.485 2.381 0 40 HEAB CCOc1ccc(Nc2nc(-c3cnc(N4CCN(C)CC4)nc3C)cc(=O)[nH]2)cc1 36235636 FVKHVULLXMVLGH-UHFFFAOYSA-N 421.505 2.429 0 40 HEAB CCC(CC)C(=O)N1CCC(NS(=O)(=O)CCn2cnc3ccccc32)CC1 48274502 BDZHAJFWXQQCDU-UHFFFAOYSA-N 406.552 2.383 0 40 HEAB Cc1cc(=O)n2ncc(C(=O)N3CCN(Cc4ccccc4F)C[C@@H]3C(C)C)c2[nH]1 72324126 LSHPZCZDMAEXLW-LJQANCHMSA-N 411.481 2.453 0 40 HEAB CC[C@H](C)C(=O)N1CCC(c2nc3c(c(=O)[nH]2)CN(C(=O)c2cccnc2)CC3)CC1 72398918 CPESXGKJGNJFJT-HNNXBMFYSA-N 423.517 2.116 0 40 HEAB Cc1cc(C)cc(N2C(=O)[C@H]3N=NN(CC(=O)NCc4ccc(F)cc4)[C@H]3C2=O)c1 101083578 CTTYRJMWZSMJCA-RBUKOAKNSA-N 409.421 2.052 0 40 HEAB CCc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)CC)c3ccccc3O2)cc1 224228117 WEZQUADOWYXSFF-HXUWFJFHSA-N 418.515 2.361 0 40 HEAB COc1cccc(N(CCCC(=O)NCCOc2ccccc2)S(C)(=O)=O)c1 224690484 VAGLWIAPEQDIOQ-UHFFFAOYSA-N 406.504 2.437 0 40 HEAB O=C(NCCOc1ccccc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225564462 XFGQZSYHAFADPW-UHFFFAOYSA-N 424.906 2.170 0 40 HEAB CN(C(=O)[C@@H]1[C@@H]2CC[C@]3(CC(=O)c4ccccc4O3)[C@H]21)[C@@]1(C)CCS(=O)(=O)C1 253598505 NRRDPSGDCLAVBG-NCYDDMDSSA-N 403.500 2.082 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCC(NC(=O)/C=C/c2ccccc2F)CC1 256055473 IARPVBOSCXUYFM-BQYQJAHWSA-N 407.467 2.413 0 40 HEAB O=C(Nc1ccccc1)c1nnc2n1C[C@H]1CN(C(=O)Cc3ccccc3)C[C@@H]1C2 306133648 MRYJVYBYBYJWEB-ZWKOTPCHSA-N 401.470 2.404 0 40 HEAB O=C1N(Cc2ccncc2)CCO[C@]12CN(Cc1ccccn1)C[C@@H]2c1cccnc1 306141370 VTDSFOBHQAYXQL-VWNXMTODSA-N 415.497 2.269 0 40 HEAB O=S(=O)(c1ccc(Br)cc1)N1CC[C@H](Oc2ncc(F)cn2)C1 390829389 YHBOWWUJEGIENS-LBPRGKRZSA-N 402.245 2.220 0 40 HEAB CN1c2ccccc2N(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)S1(=O)=O 390832015 WQGMWAHDWAOPEW-UHFFFAOYSA-N 415.471 2.221 0 40 HEAB COc1ccc(CN(C)C(=O)[C@@H](C)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1F 522276579 IEBMMPVDHREKIN-CYBMUJFWSA-N 400.454 2.484 0 40 HEAB COCC(=O)N1CCN(C2CCCCCC2)C[C@@](O)(COc2cccc(F)c2)C1 585282664 MLPUECVHXCEJKC-QFIPXVFZSA-N 408.514 2.449 0 40 HEAB NC(=O)[C@H]1CCCN(Cc2cccc(CNC(=O)N3CCC[C@H](n4ccnc4)C3)c2)C1 594991443 SCRQEACOIJHCNO-SFTDATJTSA-N 424.549 2.127 0 40 HEAB COc1ccc(C(=O)N2CCC[C@]3(CCCN(CC(=O)N4CCCC4)C3)C2)cn1 2056223801 BWPXAABRFBWHRJ-QFIPXVFZSA-N 400.523 2.031 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CC[C@@H]3C[C@@]32C(=O)N2CCC(C)CC2)c1 2056226159 LYYFQRXHIVYCNX-QRWLVFNGSA-N 408.520 2.115 0 40 HEAB CCOc1ccc(N2C(=O)C[C@@]3(CC(C(=O)OCc4ccccc4)=NN3)C2=O)cc1 811040 KWJWEDYCTKHSGC-QFIPXVFZSA-N 407.426 2.180 0 40 HEAB Cc1csc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)n1 3323209 AUJXJIQFAGOAIB-UHFFFAOYSA-N 423.516 2.262 0 40 HEAB CC(C)C[C@@H](NC(=O)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O 4017025 TZGQBIROOYDXCQ-IAGOWNOFSA-N 407.511 2.113 0 40 HEAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(F)cc1 4944010 YALKRJOXEBIWLN-UHFFFAOYSA-N 408.451 2.173 0 40 HEAB O=C(COC(=O)c1cc2ccccc2oc1=O)Nc1ccc(N2CCOCC2)cc1 5620892 SBWCJWXOCSZARM-UHFFFAOYSA-N 408.410 2.425 0 40 HEAB Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 6789735 AHZHPPFZSXAGQJ-UHFFFAOYSA-N 410.442 2.185 0 40 HEAB C[C@H]1CCc2c(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)csc2C1 7141373 KXJPGMCLKMIIHJ-NSHDSACASA-N 408.501 2.316 0 40 HEAB Cc1cccc(OCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1C 8164417 DOGVZQSVWSVFTD-UHFFFAOYSA-N 402.516 2.356 0 40 HEAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)Cc2ccco2)cc1 8342492 BUFUVMGPHVUTCO-UHFFFAOYSA-N 416.503 2.182 0 40 HEAB CCC1(CC)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)C1=O 8503697 ZJORECPSAMTYNE-UHFFFAOYSA-N 412.446 2.259 0 40 HEAB C[C@@H](OC(=O)[C@@H](C)N1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)N(C)Cc1ccccc1 8708596 SLXSVKLIWPQNCL-AHCXZYCDSA-N 400.475 2.140 0 40 HEAB O=C(Nc1ccccc1)C1CCN(C(=O)Cn2nnc(COc3ccccc3)n2)CC1 8724243 WESBOJOTAFUTDK-UHFFFAOYSA-N 420.473 2.129 0 40 HEAB CN(CC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1)[C@@H]1CCS(=O)(=O)C1 9255963 MALSMTBRFONBHG-HUUCEWRRSA-N 407.561 2.121 0 40 HEAB Cn1nccc1C(=O)OCC(=O)Nc1ncc(Br)cc1Br 9290856 BLHVSZADYYRSNF-UHFFFAOYSA-N 418.045 2.136 0 40 HEAB C[C@H]1Sc2ccc(C(=O)NCc3cccc(NS(C)(=O)=O)c3)cc2NC1=O 10548066 YABPILZFUSFULE-LLVKDONJSA-N 405.501 2.421 0 40 HEAB COc1ccc(NC(=O)Cn2ncn3nc(-c4ccccc4)cc3c2=O)c(OC)c1 11666356 ZFLBHOLFNLCSSV-UHFFFAOYSA-N 405.414 2.214 0 40 HEAB COc1ccc(N2C(=O)CCC2=O)cc1S(=O)(=O)Nc1ccc(NC(C)=O)cc1 12201319 QDMOFFAGYGISBR-UHFFFAOYSA-N 417.443 2.108 0 40 HEAB Cn1ccnc1[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(F)cc1 12556709 PARDHAJGYKNZDI-SFHVURJKSA-N 403.435 2.398 0 40 HEAB C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc(S(C)(=O)=O)cc1 12882117 QPIJGABXGNWMEL-ZDUSSCGKSA-N 411.501 2.291 0 40 HEAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCCN(S(C)(=O)=O)CC1 12923070 MPZNLIIWODKABP-UHFFFAOYSA-N 402.582 2.257 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3C)CC2)s1 12924213 PKWVCRVOSMDMJD-UHFFFAOYSA-N 418.537 2.199 0 40 HEAB COc1ccc(/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)c(OC)c1 16737009 JXHAXTLIPHCRBL-ZDLGFXPLSA-N 423.450 2.308 0 40 HEAB NC(=O)c1cc(Cc2ccccc2)sc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 17081861 ZHGQTJCERAMWRP-JJXSEGSLSA-N 400.456 2.255 0 40 HEAB C[C@@H](OC(=O)c1csc(S(N)(=O)=O)c1)C(=O)Nc1ccc(Cl)cc1F 18389105 DLTGUJWWMOWMDI-SSDOTTSWSA-N 406.844 2.372 0 40 HEAB COc1ccc2nc(NC3=NCN(Cc4ccc5c(c4)OCO5)CN3)nc(C)c2c1 19330701 RBKFBFXYTITBMD-UHFFFAOYSA-N 406.446 2.464 0 40 HEAB Cc1cc(-c2cc(N)c(=O)n([C@H](C)C(=O)NCc3ccc4c(c3)OCO4)n2)c(C)o1 19567728 SNMWWGALZGFSIG-GFCCVEGCSA-N 410.430 2.308 0 40 HEAB COc1ccc(NC(=O)c2cnc([C@H]3CCN(C(=O)c4ccnn4C)C3)nc2C)cc1 19766156 LTDNTNMRUGKOKM-HNNXBMFYSA-N 420.473 2.409 0 40 HEAB Cc1c(Cl)cccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCCC3)[nH]c(=O)c21 19961222 ZAWVNOIJPMZDRD-LLVKDONJSA-N 401.854 2.396 0 40 HEAB CN1CCN([C@@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)c2ccsc2)CC1 22766270 BQFGEAQPCQLXJU-KRWDZBQOSA-N 408.474 2.070 0 40 HEAB CCOC(=O)CSc1nnc(NC(=O)c2nn(-c3ccccc3)nc2C)s1 22967820 JAVTTXDJAWEWQU-UHFFFAOYSA-N 404.477 2.335 0 40 HEAB CCCc1sc(C(=O)NCCS(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1CC 29182821 PEDHDKZMQOJBCF-KBPBESRZSA-N 402.582 2.432 0 40 HEAB COc1ccc(CN(C)C(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 30946215 PBTRYKYUVZUGPA-LJQANCHMSA-N 404.488 2.271 0 40 HEAB O=C(NC[C@@H]1CCCO1)C1CCN(c2ccccc2S(=O)(=O)C(F)(F)F)CC1 32829825 WQBFJMVTURAMRW-AWEZNQCLSA-N 420.453 2.492 0 40 HEAB C[C@H](C(=O)N(C)c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 36408112 ZUGZMVDLTHVFJS-GOSISDBHSA-N 401.532 2.186 0 40 HEAB COc1ccc(Cl)cc1NC(=O)NCCn1nc(-c2ccccn2)n(C)c1=O 38532995 ARQASXGTNZGRED-UHFFFAOYSA-N 402.842 2.128 0 40 HEAB CN(C(=O)[C@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1)[C@H]1CCS(=O)(=O)C1 40074021 SQHWDWZEVWQSDS-LSDHHAIUSA-N 419.330 2.244 0 40 HEAB O=C(c1cccc2c3c([nH]c12)CCCC3)N1CCN(S(=O)(=O)N2CCCC2)CC1 45144433 WCWLSENMBLWPGS-UHFFFAOYSA-N 416.547 2.145 0 40 HEAB C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1)C(=O)NC1CCCC1 48302192 HIMIHHVQDPRRRP-CHWSQXEVSA-N 422.323 2.366 0 40 HEAB CCNC(=O)CN1CCCN(C(=O)c2sc(NC(=O)C(C)(C)C)cc2C)CC1 56925704 NZETWQVUHMISPH-UHFFFAOYSA-N 408.568 2.325 0 40 HEAB COC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(-n3nnnc3C)ccc2F)c1 60381048 KBRPWAHAUPAQJH-UHFFFAOYSA-N 405.411 2.006 0 40 HEAB O=C(Cn1nc2c3c4c(sc3ncn2c1=O)CCCC4)NCc1ccc(F)cc1 64945728 SALDOTSNFWGMGJ-UHFFFAOYSA-N 411.462 2.440 0 40 HEAB O=C1C(=O)N(CN2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1Cc1cccs1 84517561 OSNREMLUWKZBFL-XBXARRHUSA-N 424.526 2.327 0 40 HEAB CC[C@H](CO)N1CCN(S(=O)(=O)C2=Cc3ccc(OC(F)F)cc3CC2)CC1 89943522 YDIYGAQKHUMUOA-MRXNPFEDSA-N 416.490 2.293 0 40 HEAB CN(C)C(=O)[C@]12CCCN(Cc3cccs3)C[C@H]1CN(Cc1cnn(C)c1)C2 96083058 NOFYDVGHSAEEQG-RXVVDRJESA-N 401.580 2.284 0 40 HEAB CCOC(=O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5 96316402 ONBDLKAADLMHFE-NXSPSLAJSA-N 411.498 2.479 0 40 HEAB biogenic,in-vitro CO[C@H](CNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2)c1cccc(F)c1 96388804 BOCNHHHESVOPIL-GOSISDBHSA-N 411.433 2.103 0 40 HEAB CCCC(=O)N1CCC[C@@H](c2cc3nc4c(c(O)n3n2)CN(C(=O)C(C)C)CC4)C1 100234501 LXKOZQUYCHLGPI-OAHLLOKOSA-N 413.522 2.482 0 40 HEAB O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)Nc1n[nH]c(Cc2ccc(F)cc2)n1 206234712 ZTZXMSCMURKUFN-JKIFEVAISA-N 418.498 2.199 0 40 HEAB C[C@@H]1CN(C(=S)S[C@@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)C[C@@H](C)O1 215689465 ULDGZRYIPQYXLY-JTNHKYCSSA-N 408.501 2.144 0 40 HEAB Cc1ccc(CCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1 216460762 SJQDDJZBYRVLAK-UHFFFAOYSA-N 407.511 2.496 0 40 HEAB COc1ccc(N([C@@H](C)C(=O)NCCOCc2ccccc2)S(C)(=O)=O)cc1 223697047 OCUCRFQDYKGZRM-INIZCTEOSA-N 406.504 2.183 0 40 HEAB C[C@H](Oc1ccc2c(c1)OCO2)C(=O)N[C@H](CN1C(=O)COC1=O)c1ccccc1 238978046 ZYYBTCLBJUNDLD-XJKSGUPXSA-N 412.398 2.019 0 40 HEAB CCOC(=O)[C@@H]1C[C@@]23C=C[C@@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@H]3C5 253505023 ONBDLKAADLMHFE-LZHPNRFWSA-N 411.498 2.479 0 40 HEAB biogenic,in-vitro COc1ccccc1Cc1cnc([C@H]2CCCCN2C(=O)Cn2ccc(O)nc2=O)o1 257272677 NDKCCBIWPFAIMT-QGZVFWFLSA-N 424.457 2.290 0 40 HEAB CCS(=O)(=O)N1CCC[C@H](C(=O)N2CCc3cc(Br)ccc32)C1 260746487 SCXFSVJAYCLIQI-ZDUSSCGKSA-N 401.326 2.400 0 40 HEAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NC[C@@H]1CCCO1 409004136 OHQZDLNHHGUPFA-SFHVURJKSA-N 406.479 2.312 0 40 HEAB CS(=O)(=O)CCN1C(=O)CC[C@]12CCCN(Cc1ccc(F)cc1F)CC2 585100138 GQNMYFBHAUOTSR-IBGZPJMESA-N 400.491 2.357 0 40 HEAB CCCc1cnc(Nc2ccnc(C3CCN(C(=O)[C@@H]4COCCN4)CC3)n2)s1 585262910 DHZABUODDXFCAP-INIZCTEOSA-N 416.551 2.324 0 40 HEAB NC(=O)C[C@]1(COc2ccc(Cl)cc2)CN(C(=O)CC[C@@H]2CCCO2)CCO1 585287453 XDLHNWPTUXXWJJ-OXJNMPFZSA-N 410.898 2.151 0 40 HEAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(Cc1ccn(C)n1)CC2 1549166441 DFLGLEXLETWBQV-OAQYLSRUSA-N 423.561 2.491 0 40 HEAB Cc1ccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c(C)c1 805048 VPYMPBLSMCKFAF-UHFFFAOYSA-N 417.531 2.403 0 40 HEAB Cc1cc([C@@H]2c3c(n(C)c(=O)n(C)c3=O)N=C3c4ccccc4C(=O)[C@H]32)cc(C)c1O 822824 OCDPRNTWJSITFA-IRXDYDNUSA-N 415.449 2.485 0 40 HEAB C[C@@H]1CCC[C@@H](C)N1C(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 3007662 CPYGTEBLIOFJQD-IAGOWNOFSA-N 411.502 2.472 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)c1 3369131 HQKHGTCZJSZGBG-SFHVURJKSA-N 411.568 2.244 0 40 HEAB COCCn1c(C)c(C)n2c3c(=O)n(C/C=C/c4ccccc4)c(=O)n(C)c3nc12 4386537 NBPGLJDVTGXYBX-DHZHZOJOSA-N 407.474 2.126 0 40 HEAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)N(C)C)cc1 6354795 HOIDRQBRJAPDTM-UHFFFAOYSA-N 406.460 2.131 0 40 HEAB Cc1ccc(C)c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c1 6394117 NOWGTPPHCNACJK-QFIPXVFZSA-N 409.442 2.480 0 40 HEAB CCCc1ccc(S(=O)(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)cc1 6580976 FXZKXHCBAAYCSE-UHFFFAOYSA-N 412.519 2.126 0 40 HEAB COc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1S(N)(=O)=O 6623388 QMZIOFAKXTVLCE-UHFFFAOYSA-N 411.288 2.450 0 40 HEAB O=C1NC(=O)N(c2cccnc2)C(=O)/C1=C/c1cccn1-c1ccc([N+](=O)[O-])cc1 6971052 IHVHOVAXIKJPJG-GZTJUZNOSA-N 403.354 2.447 0 40 HEAB COc1cc(CNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc(OC)c1OC 8059634 HFBMKEIRBFUHDJ-UHFFFAOYSA-N 409.460 2.352 0 40 HEAB CSc1ccccc1C(=O)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1 9570260 CCADDCYYSBMENK-UHFFFAOYSA-N 419.572 2.290 0 40 HEAB COCCCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)NC3CCCCC3)cc2C1=O 9700892 QXAOXYBUGGTDHS-AWEZNQCLSA-N 416.474 2.313 0 40 HEAB O=C(c1cncc(Br)c1)N1CCC(NS(=O)(=O)c2ccccc2)CC1 10375279 UCSRZCOKQFKSGI-UHFFFAOYSA-N 424.320 2.427 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1ccc2c(c1)OCO2 10443876 AAQOZPPJJRDFKZ-UHFFFAOYSA-N 406.460 2.246 0 40 HEAB O=C(NCCC(=O)N1CCN(c2nccs2)CC1)c1ccc(Br)cc1 10673761 YEUYACRZXJBMQZ-UHFFFAOYSA-N 423.336 2.374 0 40 HEAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)N[C@H](C)c1ccccc1 11904581 CTUDZQBKIGEBCD-CQSZACIVSA-N 408.501 2.101 0 40 HEAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCCN3C(=O)[C@H]3CC(=O)N(C)C3)cc2n1 12230570 WKJNVYQITKNNJI-SMDDNHRTSA-N 409.412 2.452 0 40 HEAB CCOc1ccc(O[C@H](C)C(=O)N2CCc3c(O)nc(-c4cnccn4)nc3C2)cc1 12258267 TVYRJFKJNGNFRA-CQSZACIVSA-N 421.457 2.390 0 40 HEAB Cc1occc1-c1nc(N2CCC[C@H](O)C2)ncc1-c1ccnc(N2CCOCC2)n1 12667845 JDWDHDRJBHMXPT-INIZCTEOSA-N 422.489 2.300 0 40 HEAB CCCOc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1OCC 13056607 BOYXWMQQNVSTGC-UHFFFAOYSA-N 406.504 2.494 0 40 HEAB CCOc1ccccc1C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 14094398 XLVJFABUMVRFHC-UHFFFAOYSA-N 408.451 2.498 0 40 HEAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)c2ccc3c(c2)NC(=O)CO3)C1=O 14094936 PMIPJTOUZPDUJU-QHCPKHFHSA-N 419.437 2.156 0 40 HEAB Cc1cccc(C)c1NC(=O)CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21 15047764 BCWJPYBVVIXFFJ-HXUWFJFHSA-N 409.486 2.368 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2OC)cc1Cl 16187977 DURUYZIHFMEWAO-UHFFFAOYSA-N 412.895 2.294 0 40 HEAB COc1nc(C)c(CC(=O)N2CCO[C@@H](c3cc4ccccc4cn3)C2)c(OC)n1 19579445 WOXXYXLBJRSMNB-LJQANCHMSA-N 408.458 2.493 0 40 HEAB CCN1CCC2(CC1)NC(=O)N([C@H]1CCCN(C(=O)CC3CCCCC3)C1)C2=O 19699909 SVBPYDWUMQAPPV-SFHVURJKSA-N 404.555 2.354 0 40 HEAB CC(=O)N1CCc2cc(NC(=O)CNC(=O)c3ccc(Br)o3)ccc21 22191671 KRVYHCWGOPPVEE-UHFFFAOYSA-N 406.236 2.320 0 40 HEAB Cc1cccc(N(Cc2ccccc2)C(=O)CN2CCN(CC(=O)NC3CC3)CC2)c1 22914889 NHBDPJSVXAETFD-UHFFFAOYSA-N 420.557 2.424 0 40 HEAB O=c1c2ccccc2n(Cc2nc(-c3ccccc3)no2)c(=O)n1C[C@H]1CCCO1 23126711 LEQWKTYDCRKZOV-MRXNPFEDSA-N 404.426 2.441 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N(C)CC(=O)NC(C)(C)C 24075235 WNBZIXDDSFINPY-UHFFFAOYSA-N 409.552 2.156 0 40 HEAB COC(=O)C[C@@H](NS(=O)(=O)c1ccc(OC)c(NC(C)=O)c1)c1cccs1 24486106 JSMJFGUCYZEMCH-CQSZACIVSA-N 412.489 2.298 0 40 HEAB CC(C)C[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1cccc(Cl)c1 32105451 GVHPWXNJPGGXOT-GJZGRUSLSA-N 401.916 2.180 0 40 HEAB CC(=O)Nc1cccc(CNC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)c1 32359383 MBTGDSRPWCUKTH-CYBMUJFWSA-N 401.488 2.286 0 40 HEAB COC(=O)c1sc2nc(C)n(C[C@@H](O)COc3ccc(OC)cc3)c(=O)c2c1C 32809019 UZKYEVHVIMSFMD-CYBMUJFWSA-N 418.471 2.310 0 40 HEAB C[C@H](NC(=O)COC(=O)Cc1nc2ncccn2n1)c1ccc(Cl)cc1Cl 32928590 GYSKNHBHTPGNGZ-JTQLQIEISA-N 408.245 2.394 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CCN4CCCC[C@@H]34)CC2)cc1 32931760 QHLWJFWZGGGMRU-UXHICEINSA-N 405.564 2.139 0 40 HEAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccccn1 36584209 SBNUYFPHGYZBSJ-QUCCMNQESA-N 405.458 2.246 0 40 HEAB biogenic Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc3c(c2)OCCO3)cc1C 36622412 DJLYVUUXTBYHOQ-UHFFFAOYSA-N 404.488 2.059 0 40 HEAB C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 37210466 GSBXMVVVHLAXHH-AWEZNQCLSA-N 416.478 2.130 0 40 HEAB COc1ccc([C@H](CNC(=O)C(=O)Nc2ccc(-c3nnc(C)o3)cc2)N(C)C)cc1 44901227 PDOSIMRWWXJAIC-IBGZPJMESA-N 423.473 2.411 0 40 HEAB COc1cccc(N2C(=O)CN(Cc3ccccc3Cl)[C@H]3CS(=O)(=O)C[C@H]32)c1 57176059 KPYJSIZTSIZDSF-RBUKOAKNSA-N 420.918 2.363 0 40 HEAB COC(=O)c1ccc(CNC(=O)[C@@H](C)N2CCC(C(=O)N[C@@H](C)C(C)C)CC2)cc1 58158678 LJTMJYSRAXZRKG-DLBZAZTESA-N 417.550 2.351 0 40 HEAB O=C(Nc1ccc(N2CCOCC2)cn1)c1c[nH]nc1-c1ccc2c(c1)OCCO2 58191431 PNTIOFJKRPPVLB-UHFFFAOYSA-N 407.430 2.332 0 40 HEAB O=C(Nc1cccc(N2CCOC2=O)c1)N1CCN(C(=O)c2cccc(O)c2)CC1 58263829 VXOWWYFGUODLST-UHFFFAOYSA-N 410.430 2.339 0 40 HEAB O=C1CN(CCc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 63387188 CFJILRTYGXTRLD-OALUTQOASA-N 404.919 2.397 0 40 HEAB CCN1CCC[C@H](CNS(=O)(=O)c2ccc(CCNC(=O)C(C)(C)C)s2)C1 95983265 QHWXWQSNQZDZEK-OAHLLOKOSA-N 415.625 2.463 0 40 HEAB O=C(CN1C(=O)/C(=C2\NC(=S)NC2=O)c2ccccc21)Nc1cccc(Cl)c1 100894467 SEONZXGJGSWTJN-NXVVXOECSA-N 412.858 2.041 0 40 HEAB COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)OC)c1 223823324 CLCXQMNWYSOVBS-UHFFFAOYSA-N 420.487 2.349 0 40 HEAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 224451971 ADFARYQSWKMYBJ-CYBMUJFWSA-N 406.460 2.067 0 40 HEAB O=S(=O)(NCCn1nc(-c2cnccn2)cc1C1CC1)c1ccc2c(c1)CCO2 238894475 QXOKUFBXWQWUKI-UHFFFAOYSA-N 411.487 2.131 0 40 HEAB CCN(CC)S(=O)(=O)N1CCC[C@H](Cc2cc(Nc3cc(C)n[nH]3)nc(C)n2)C1 257223970 DZSJZJOTIJSRBM-MRXNPFEDSA-N 421.571 2.401 0 40 HEAB Cc1ccc(Cn2nc3n(c(=O)c2=O)C[C@@H]2CN(Cc4ccc(C)s4)C[C@@H]32)cc1 306125451 CRFJFHMVYDEZMU-PKOBYXMFSA-N 408.527 2.361 0 40 HEAB CCN1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)CC1 408701866 HMXHFIUHSIVMDE-UHFFFAOYSA-N 409.552 2.038 0 40 HEAB COc1cccc2nc(C[C@H]3CN(S(=O)(=O)C(C)C)CC[C@H]3CC(=O)O)[nH]c12 514288397 CLKVTCPGVNBWNM-KBPBESRZSA-N 409.508 2.265 0 40 HEAB biogenic,in-vitro COc1ccc(CN[C@@H]2C[C@@H](O)[C@H](CO)[C@H]2Cc2ccnc(-c3cccnc3)n2)cc1 604382182 JKFJTWWPPWVLKA-SSGKUCQKSA-N 420.513 2.237 0 40 HEAB biogenic,in-vitro O=C(NCc1cccnc1)[C@]12C[C@H]1CCN2S(=O)(=O)c1ccc2ncsc2c1 2056223863 IIHJENJZCWAEFR-KUHUBIRLSA-N 414.512 2.161 0 40 HEAB O=C(NCCCOC(=O)[C@@H]1COc2ccccc2O1)c1cc2ccccc2oc1=O 1810676 NXLBLTAJBGAEHD-IBGZPJMESA-N 409.394 2.296 0 40 HEAB O=C(CCCCCn1nnc2ccccc2c1=O)NCC1CCC(C(=O)O)CC1 2327071 MLIZFVQPXTUETI-UHFFFAOYSA-N 400.479 2.359 0 40 HEAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1N 2336223 JHTQSWQGXMNWCC-UHFFFAOYSA-N 413.459 2.170 0 40 HEAB C[C@@H](OC(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(N2CCOCC2)cc1 2664599 YZBQTTGJXBIACI-OAHLLOKOSA-N 412.442 2.478 0 40 HEAB COCCOC(=O)c1c(NC(=O)CN(C)Cc2ccccc2)sc(C(N)=O)c1C 3477707 RHDNNHKDAMHJQN-UHFFFAOYSA-N 419.503 2.029 0 40 HEAB COc1cc(C)c(NCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1OC 7977530 AGQCKIHPSKGRIT-UHFFFAOYSA-N 407.492 2.313 0 40 HEAB CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2nc[nH]c23)cc1 8739482 NLSDEMZBKFHSET-UHFFFAOYSA-N 423.561 2.491 0 40 HEAB Cc1cc(C)cc(N2CCn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)c1 8778528 IHLANVOBHXLWBS-UHFFFAOYSA-N 422.533 2.151 0 40 HEAB Cc1cc(C)c2nc(NC(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)sc2c1 9378027 NTKVHQISAVHMLU-LBPRGKRZSA-N 420.516 2.017 0 40 HEAB O=C(Cn1nnn(-c2ccccc2)c1=O)N1CCC(c2nc3ccccc3s2)CC1 10021518 FQVXHVOYLWIBTM-UHFFFAOYSA-N 420.498 2.445 0 40 HEAB CC1CCC2(CC1)NC(=O)N(CC(=O)O[C@@H](C)C(=O)N(C)c1ccccc1)C2=O 10055397 HMPQBHXQZCMOKI-DBWCEAHUSA-N 401.463 2.082 0 40 HEAB COc1cc(C)c(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1OC 11648487 PBSCURITXKSQRO-UHFFFAOYSA-N 403.460 2.080 0 40 HEAB O=C(C[C@H]1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)NCc1ccncc1 12233269 BUVRFKDWSQEQJN-INIZCTEOSA-N 418.482 2.331 0 40 HEAB COc1ccc(CNC(=O)Cn2ccn3nc(-c4ccc(OC)cc4)cc3c2=O)cc1 12414449 KGKGBXPKARQEJI-UHFFFAOYSA-N 418.453 2.497 0 40 HEAB O=C(Nc1ccc(N2CCOCC2)cn1)[C@@H]1CCCN(C(=O)c2cccs2)C1 12538474 GNBBCOISFZYUTJ-OAHLLOKOSA-N 400.504 2.471 0 40 HEAB O=C(NC1CCCC1)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 12548643 LMGNWMLNNFCUMZ-UHFFFAOYSA-N 400.460 2.329 0 40 HEAB COc1ccc(Cl)cc1C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12616738 RYBSVBMFORBKQT-UHFFFAOYSA-N 418.906 2.376 0 40 HEAB COCCNS(=O)(=O)c1cc(C(=O)Nc2cc(C)ccc2OC)ccc1OC 13098925 JJTGZMKBADLMBE-UHFFFAOYSA-N 408.476 2.189 0 40 HEAB COC(=O)C[C@H](NC(=O)Cc1[nH]c(C(C)=O)c(C)c1C(=O)OC)c1ccccc1 14229169 BPWUHBMKOLFAML-HNNXBMFYSA-N 400.431 2.275 0 40 HEAB COc1ccc(NC(=O)Cn2nc(C(=O)Nc3ccccc3)ccc2=O)cc1OC 15884269 WICMCXWBBQCWKV-UHFFFAOYSA-N 408.414 2.152 0 40 HEAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@H](C(C)=O)[C@@H]3C2=O)cc1 16039248 MLRNODBQBXSTEP-PLACYPQZSA-N 401.422 2.357 0 40 HEAB COc1ccccc1CNC(=O)CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1 16601802 HCCOANBNVFHNKK-UHFFFAOYSA-N 403.442 2.366 0 40 HEAB COC(=O)c1c2c(nc3c1c(-c1ccco1)nn3[C@@H]1CCS(=O)(=O)C1)CCC2 16850637 HWIMCSCFGUJFEF-LLVKDONJSA-N 401.444 2.326 0 40 HEAB O=C(N1CCC[C@H](c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1)C(F)(F)F 18169674 GINFMPKWXNNURB-LBPRGKRZSA-N 406.368 2.244 0 40 HEAB COc1cc(OC)c2cc(C(=O)N3CC[C@H](c4ncc(C(N)=O)c(C)n4)C3)n(C)c2c1 19757454 OLOHJKVJTGVUPA-ZDUSSCGKSA-N 423.473 2.023 0 40 HEAB NC(=O)Cc1ccc(OCc2noc(C(=O)NCCc3c[nH]c4ccccc34)n2)cc1 20761262 CQNXDLPAEPYWEQ-UHFFFAOYSA-N 419.441 2.130 0 40 HEAB biogenic CCOc1ccc(C(=O)NCCCN2CCN(c3ncccn3)CC2)cc1OCC 23894825 JBUPRPQNNDHSPQ-UHFFFAOYSA-N 413.522 2.216 0 40 HEAB Cc1cc2occ(CC(=O)N3CCN(S(=O)(=O)N(C)C)CC3)c2cc1C(C)C 25204865 FRDHSHDBJHJAIE-UHFFFAOYSA-N 407.536 2.358 0 40 HEAB O=C1CN(NC(=O)c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)C(=O)N1 30041100 IQFAZTXWOKZQPU-UHFFFAOYSA-N 407.213 2.442 0 40 HEAB COc1ccc(OC)c(/C=C/C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)c1 31493439 ZVAFKPOABCZMTC-JXMROGBWSA-N 415.534 2.264 0 40 HEAB CC(C)C[C@@H](NC(=O)[C@H]1CC(=O)N(c2cccc(Br)c2)C1)C(=O)N(C)C 32931679 SWNFAVKNZLDNOY-XJKSGUPXSA-N 424.339 2.421 0 40 HEAB CC(=O)c1cc(C(=O)NC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)n(C)c1 36394085 WSGYQQCWHQRONQ-UHFFFAOYSA-N 403.504 2.119 0 40 HEAB Cc1cnc(NC(=O)CC[C@H]2N=C(O)N(Cc3ccc4c(c3)OCO4)C2=O)s1 36589964 BRJSOCNUURFTGA-GFCCVEGCSA-N 402.432 2.224 0 40 HEAB Cn1ncc2c(=O)n(CCC(=O)N3CCCc4cc(OC(F)(F)F)ccc43)cnc21 40090441 GEFVZDPYAYXLNW-UHFFFAOYSA-N 421.379 2.398 0 40 HEAB CC(C)[C@@H](NC(=O)c1cccs1)C(=O)Nc1cccc([C@]2(C)NC(=O)NC2=O)c1 40117815 KTDWBZRGCLOPCC-QRWLVFNGSA-N 414.487 2.196 0 40 HEAB COc1ccc(-c2cc3nn(CC(=O)NCc4ccc(C)cc4)c(=O)n3c(C)n2)cc1 49407200 NCPIMSNNIFBSRW-UHFFFAOYSA-N 417.469 2.500 0 40 HEAB COc1ccccc1N1CCN(CC(=O)Nc2ccccc2N2CCOCC2)CC1 57363876 NEJNWQJLFQPNGI-UHFFFAOYSA-N 410.518 2.293 0 40 HEAB O=C(c1cccc(CS(=O)(=O)c2nnnn2-c2ccccc2)c1)N1CCCCC1 58101990 SAFNAVJVGZHLGJ-UHFFFAOYSA-N 411.487 2.262 0 40 HEAB O=C(NCCCc1ccccc1)NCC1CCN(S(=O)(=O)c2cccnc2)CC1 70933743 NEXKEDUHCPYTNW-UHFFFAOYSA-N 416.547 2.414 0 40 HEAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@@H]1CC(O)=Nc2c1c(=O)[nH]n2C(C)C 71279966 APWBTURFBGMWTD-OLZOCXBDSA-N 407.496 2.054 0 40 HEAB O=C(C[C@@H](CN1CCN(CCN2CCCC2)CC1)C(=O)O)Nc1ccc(Cl)cc1 71283001 DJZSKOASQVNHSJ-KRWDZBQOSA-N 422.957 2.083 0 40 HEAB Cc1noc(-c2ccc(N3CCC[C@H](C(=O)Nc4ccc(C(N)=O)cc4)C3)nc2)n1 77200423 RGAFTBKOPCDQQO-INIZCTEOSA-N 406.446 2.394 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc2n(n1)CCCO2 90583689 ITVFMRYTKRGKHU-UHFFFAOYSA-N 405.461 2.175 0 40 HEAB O=C(Cn1cnc2ccccc2c1=O)N[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1 206789159 NNTFOOKFTVWFOO-AWEZNQCLSA-N 417.391 2.205 0 40 HEAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@H](C)C(=O)NCCO)cc1 222954136 CWWCATKCUHHRJM-OAHLLOKOSA-N 420.893 2.253 0 40 HEAB CCOc1ccc(CNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1OCC 223708060 CRZUZMUMUOUVNX-UHFFFAOYSA-N 413.517 2.366 0 40 HEAB CCN(CC(=O)N1CCOc2ccccc21)S(=O)(=O)c1cc(F)ccc1OC 226069769 OHYKWSFPUYGNKQ-UHFFFAOYSA-N 408.451 2.271 0 40 HEAB NC(=O)[C@@]1(c2ccccn2)CCCN(CC(=O)Nc2ccc(OC(F)F)cc2)C1 257290802 QEJHQWSAEAWBFS-FQEVSTJZSA-N 404.417 2.141 0 40 HEAB CCOC(=O)C1=C(C)N=C(SCC(=O)OC)N[C@H]1c1ccc(OC)cc1OC 408991644 QUHNHWRIXSUWJP-KRWDZBQOSA-N 408.476 2.447 0 40 HEAB Cn1cccc1/C=C1\NC(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=O 409108411 XPLKHEQZAWRWSZ-ZROIWOOFSA-N 403.236 2.319 0 40 HEAB Cc1cc(N2CCOCC2)ccc1NC(=O)N1CCC[C@@H]1C(=O)N1CCSCC1 525128043 RCXPBAAMKNTGAD-LJQANCHMSA-N 418.563 2.403 0 40 HEAB CCc1ccc(C(=O)N2CCC3(CCCn4c(C(=O)NCC5CC5)nnc43)CC2)cn1 1565555447 AVLWZEOMOXZKHO-UHFFFAOYSA-N 422.533 2.343 0 40 HEAB COc1ccc(-c2ncnc(N3CCN(C(=O)NC[C@@H]4CCCO4)CC3)c2F)cc1 1775972139 BXCBBINLNXJXMX-KRWDZBQOSA-N 415.469 2.302 0 40 HEAB Cc1cc(C)nc(N2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)n1 1775972532 JLLQJSUCQGSJMP-UHFFFAOYSA-N 401.478 2.310 0 40 HEAB CSc1ccccc1NC(=O)CN(C)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 3438836 HRLVJTQRAZYMDP-UHFFFAOYSA-N 421.544 2.370 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1 4497721 AXGSIYNHQCKPNB-QGZVFWFLSA-N 401.488 2.346 0 40 HEAB COC(=O)c1ccccc1N(C)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2 5153575 DXFVNEONDSGCGG-UHFFFAOYSA-N 400.456 2.134 0 40 HEAB Cc1c(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(=O)n(-c2ccccc2)n1C 6552829 KPRSBDHUWAHACV-UHFFFAOYSA-N 403.442 2.292 0 40 HEAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN(C)CC(=O)N(C)C)cc1 7607866 AGNMFEIJJWRJBC-NRFANRHFSA-N 408.502 2.393 0 40 HEAB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)Nc1ccccc1 7779214 GROMUJCOLINITE-GOSISDBHSA-N 416.499 2.485 0 40 HEAB COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c1 7940076 JWFNJQWKRDWVQG-MRXNPFEDSA-N 412.442 2.234 0 40 HEAB COc1cccc(CN(C)C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c1 8073002 PYKLRRVFTVTSKO-QHCPKHFHSA-N 407.470 2.437 0 40 HEAB C[C@@H](OC(=O)c1ccc(-c2ccccc2F)o1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 8258186 GKPGODQHAGXYMP-OLZOCXBDSA-N 409.435 2.277 0 40 HEAB O=C(c1cccnc1Cl)N(CCS(=O)(=O)N1CCCC1)Cc1ccncc1 9061205 HLFUZCSBHKZRJH-UHFFFAOYSA-N 408.911 2.198 0 40 HEAB O=S1(=O)C[C@@H](NC(=S)Nc2ccccc2)[C@H](NC(=S)Nc2ccccc2)C1 9440839 OTOHOYPLPFIQHL-HZPDHXFCSA-N 420.585 2.125 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@@H](c2ccc(F)cc2)n2nnnc2N1 10231879 HUXUVCQTMMRXCP-QGZVFWFLSA-N 409.377 2.146 0 40 HEAB COC(=O)c1sccc1NC(=O)CSc1nnc(N2CCOCC2)n1C1CC1 11776146 XQDBVYTVTFSXJJ-UHFFFAOYSA-N 423.520 2.029 0 40 HEAB COc1cc(C(=O)N[C@@H](C)C(=O)N2CCc3sccc3C2)cc(OC)c1OC 12214704 YPCYHFGACPLAOW-LBPRGKRZSA-N 404.488 2.477 0 40 HEAB CCN(CC)C(=O)c1ccc(NC(=O)CCn2[nH]c(=O)c3ccccc3c2=O)cc1 12768814 RQPCQQIDAIFETC-UHFFFAOYSA-N 408.458 2.201 0 40 HEAB COCCCn1c(=O)c2sccc2n(CC(=O)NCc2ccc(Cl)cc2)c1=O 13533243 DVSSUSASGMGYPB-UHFFFAOYSA-N 421.906 2.231 0 40 HEAB C[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N(C)CC(=O)N1CCOCC1 14248688 ZYDZGDBVBVDCMU-NSHDSACASA-N 407.820 2.476 0 40 HEAB COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3ccc5c(c3)OCO5)[C@H]4C2=O)cc1 15905540 OASCBZDYKZJRRF-OYWYANMWSA-N 420.421 2.349 0 40 HEAB CCOC(=O)c1sc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)nc1-c1ccccc1 16847812 UGWNFAOEFOICNJ-ZDUSSCGKSA-N 423.516 2.349 0 40 HEAB COc1ccc(S(=O)(=O)NCc2cc(OC)c(OC)c(OC)c2)cc1NC(C)=O 17333784 DCSHLBUOYYHCLI-UHFFFAOYSA-N 424.475 2.158 0 40 HEAB CCN1CCN([C@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C(C)(C)C)CC1 19527973 NTFYQEIIVVNAQM-LJQANCHMSA-N 409.538 2.305 0 40 HEAB COc1ccc([C@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)cc1OC 20024859 GYSQPUMGNORDBG-ZDUSSCGKSA-N 422.503 2.454 0 40 HEAB CCCCN1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 20566498 ILADSGPWFWVNAD-MTXNFPGFSA-N 419.481 2.155 0 40 HEAB C[C@@H](NC(=O)Cn1nc(C(N)=O)c2ccccc2c1=O)C12CC3CC(CC(C3)C1)C2 22398156 FYGZNAXBKXBKSH-TWLOVUBOSA-N 408.502 2.217 0 40 HEAB O=C(CN1CCN(Cc2ccsc2)CC1)NCC1(N2CCOCC2)CCCCC1 22799325 MZDHDQAGNSOUKC-UHFFFAOYSA-N 420.623 2.017 0 40 HEAB O=S(=O)(/C=C/c1ccccc1)N1CCN(C[C@H](O)COc2ccccc2F)CC1 25763915 NXIYZYDIEBOQBT-XATQLNLPSA-N 420.506 2.184 0 40 HEAB Cc1ccc(Cn2ncc3c2N=C(O)C[C@@]32C(=O)N(CC(N)=O)c3ccccc32)cc1 32102164 RHEYLZPIZPITPP-QHCPKHFHSA-N 415.453 2.350 0 40 HEAB O=C(NCCC(=O)N1CCC[C@@H]1C(=O)NCC(F)(F)F)c1ccccc1Cl 32809576 SKLJEMZDWXYJTJ-CYBMUJFWSA-N 405.804 2.129 0 40 HEAB O=C(CNc1ccc(C(=O)N2CCCC2)cc1)NC(=O)Nc1ccc2c(c1)OCCO2 32906682 ZSIANWYUJWEYIF-UHFFFAOYSA-N 424.457 2.454 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H](C)c3ccccc3)CC2)cc1 34858762 QBHPNOAFYIVXGG-SFHVURJKSA-N 401.532 2.179 0 40 HEAB COc1ccccc1CNC(=O)C1CCN(C(=O)[C@H]2Cc3ccccc3CN2)CC1 35876577 COFHDYXNRIXPGR-OAQYLSRUSA-N 407.514 2.265 0 40 HEAB O=C(C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC[C@@H]1CO 36576651 RRIJLIXAHJTVJL-VMBOVVBDSA-N 414.955 2.408 0 40 HEAB CCOC(=O)CCC(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 38555001 YJAISTXYQCLYLP-KRWDZBQOSA-N 410.536 2.388 0 40 HEAB CNC(=O)[C@@H]1CN(C(=O)COC(=O)[C@@H](C)Sc2ccccc2)c2ccccc2O1 40023427 LLIXDFGGSAVPPI-KDOFPFPSSA-N 414.483 2.251 0 40 HEAB CCOc1ccc(NC(=O)[C@@H](C(C)C)n2cncn2)cc1S(=O)(=O)N1CCCC1 40151244 OTSFZSDODFYFPI-GOSISDBHSA-N 421.523 2.297 0 40 HEAB COCc1nnc(NC(=O)c2sc(N(C[C@H]3CCCO3)C(C)=O)nc2C)s1 44901006 NCECBHNVECLXCO-LLVKDONJSA-N 411.509 2.234 0 40 HEAB C[C@@H](Sc1nc2cc(Cl)ccc2n1C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 48354946 DCXQCWSIJIUUFL-ZYHUDNBSSA-N 401.941 2.353 0 40 HEAB Cc1cc(C)cc(Nc2nc(C)cc3nn(CC(=O)NCc4ccco4)c(=O)n23)c1 49410694 DETASUAAXAGYKH-UHFFFAOYSA-N 406.446 2.469 0 40 HEAB CCOc1ccc(-n2ccn(CC(=O)Nc3ccc(C(C)=O)cc3)c(=O)c2=O)cc1 67256095 SHYOKJASRORFBU-UHFFFAOYSA-N 407.426 2.239 0 40 HEAB CCOc1ccccc1-n1ccn(CC(=O)NCCCc2ccccc2)c(=O)c1=O 67256686 OLDVGQHPEUSULL-UHFFFAOYSA-N 407.470 2.147 0 40 HEAB CC(=O)Oc1ccc(CN2CCc3c(O)nc(N4C[C@@H](C)O[C@H](C)C4)nc3C2)cc1 72347310 MBAIQLJQYZEILF-HUUCEWRRSA-N 412.490 2.279 0 40 HEAB CN1CCN(C[C@H](O)CN(C)C(=O)CCCc2ccc(Cl)c(Cl)c2)CC1 78996079 ZGGGOVLSINHQOX-MRXNPFEDSA-N 402.366 2.383 0 40 HEAB CCOc1ccc(/C=C/C(=O)N2CCN(c3nc(N)ns3)CC2)cc1OCC 79060042 DJKZSGWYSKDIDR-SOFGYWHQSA-N 403.508 2.280 0 40 HEAB CC(C)(C)OC(=O)N1CCN(C(=O)CC[C@@H]2NC(=O)c3ccccc3N=C2O)CC1 95476838 KKRYUNAHQFNHDF-INIZCTEOSA-N 416.478 2.246 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCC(C)(C)C(=O)O 95970744 TYQZKXPHYWSTNP-UHFFFAOYSA-N 412.508 2.101 0 40 HEAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2ccc(-n3cncn3)nn2)CC1 96124244 OOTKAXVSOOPWGE-UHFFFAOYSA-N 403.368 2.039 0 40 HEAB COc1cccc(CN2C[C@H]3CCN(C(=O)c4ccncc4)CC[C@H]3S2(=O)=O)c1 96145376 UTHMCJJGESASOH-UYAOXDASSA-N 415.515 2.157 0 40 HEAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(CC(N)=O)cc2)cc1 222869319 LLHVOJPTTPUTKV-UHFFFAOYSA-N 417.531 2.363 0 40 HEAB CCc1ccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccc(C)cc3O2)cc1 224488016 MVYIXROPGIIUKL-FQEVSTJZSA-N 418.515 2.280 0 40 HEAB O=C(CN1C[C@@H](O)[C@H](Oc2ccc(C(=O)O)cc2)C1)Nc1ccc2c(c1)CCCC2 257311229 UINBSMDRPMNLMI-NHCUHLMSSA-N 410.470 2.326 0 40 HEAB Cc1ccc(CC(=O)N2CC[C@@H](c3nc4ccc(N5CCOCC5)cn4n3)C2)cc1 306140910 VGOWNMJQGHSRNW-LJQANCHMSA-N 405.502 2.433 0 40 HEAB COc1ccc(NC(=O)CNC(=O)C(=O)Nc2ccc(Br)cc2)cc1 408551916 JQKWJDRFVXAEEV-UHFFFAOYSA-N 406.236 2.151 0 40 HEAB COc1ccccc1OCCOc1ccc([C@@H]2CC(=O)N=C3N=CNN32)cc1OC 409377627 IUJDQZAHRAXJRL-HNNXBMFYSA-N 410.430 2.338 0 40 HEAB O=C1NCCN(Cc2nnc3n2CCCCC3)[C@@H]1c1ccccc1Br 502555178 VOTDTKZHHNFESS-QGZVFWFLSA-N 404.312 2.440 0 40 HEAB NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CN(C(=O)COc2ccccc2)CCO1 585284160 HIKHDPJJOFCUGO-NRFANRHFSA-N 418.877 2.271 0 40 HEAB COC(=O)[C@@](C)(Cc1ccc(F)cc1)NC(=O)COC1CN(C(=O)OC(C)(C)C)C1 1153420807 OMZRHZQJTGTPCP-OAQYLSRUSA-N 424.469 2.052 0 40 HEAB COC(=O)c1ccc2c(=O)n(NC(=S)NCc3ccccc3)c(S)nc2c1 1889296630 AQGNMKTUZHGYTF-UHFFFAOYSA-N 400.485 2.090 0 40 HEAB COc1ccccc1OC[C@H](C)N=c1cc(-c2c3c(nn2C)CCCC3)[nH]c(=N)[nH]1 2037593781 CWENOZKPXBSGMP-AWEZNQCLSA-N 408.506 2.478 0 40 HEAB COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCCC[C@H]1CCO 2106966 PFFAEGXDXRLPED-ZDUSSCGKSA-N 419.478 2.147 0 40 HEAB biogenic C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 3185020 XRMXERYMRWOFIA-CQSZACIVSA-N 404.463 2.438 0 40 HEAB COc1ccc(C(=O)NC[C@H]2CCCN2S(=O)(=O)c2ccccc2)cc1OC 4569142 XZGBZNZXIPYBJG-MRXNPFEDSA-N 404.488 2.287 0 40 HEAB COc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21 4999825 BCWOZBLNOLPXHY-UHFFFAOYSA-N 405.410 2.452 0 40 HEAB COc1cc(-c2c3c(cc4c2OCO4)C[C@@H](O)[C@@H](C(=O)O)C3)cc(OC)c1OC 5052072 GLTBATVMNDRSDE-UONOGXRCSA-N 402.399 2.268 0 40 HEAB CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCc3ccccc3)[C@@H]4C2=O)cc1 8764554 KPMOOWYJUJQXOS-OOICKAIWSA-N 417.465 2.248 0 40 HEAB biogenic COc1cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(CN(Cc5ccncc5)C(=O)[C@H]24)O3)cc(OC)c1 8792546 IUMOYQIAQYDHSP-QTDGGUCWSA-N 421.453 2.020 0 40 HEAB biogenic CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](C(=O)O)c1ccccc1 9128647 JTYNHVNTPCNIHJ-OALUTQOASA-N 424.457 2.121 0 40 HEAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cccc(F)c3)n2N)cc1 9801040 YJUQSUUJGKFTFR-UHFFFAOYSA-N 400.439 2.487 0 40 HEAB Cc1ccc(Cl)cc1NCCn1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 10049331 LAECTZOUDKBBQD-UHFFFAOYSA-N 400.870 2.069 0 40 HEAB Cc1cc(C)c(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)c(C)c1 11858075 FSAPKHYFQMUYRJ-UHFFFAOYSA-N 408.501 2.479 0 40 HEAB COc1ccccc1N1CCN(CC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)CC1 12510886 HMSDISANRSLXTD-UHFFFAOYSA-N 424.545 2.497 0 40 HEAB CC(C)[C@H](Sc1nnc(N2CCC[C@@H](C)C2)n1Cc1ccco1)C(=O)NC(N)=O 12883747 ZTURAHWLQZPLFQ-HIFRSBDPSA-N 420.539 2.467 0 40 HEAB CCCN(C(=O)COC(=O)c1oc2ccccc2c1COC)[C@H]1CCS(=O)(=O)C1 13055772 AXGDFLFQIDZIBR-AWEZNQCLSA-N 423.487 2.162 0 40 HEAB C[C@H](OC(=O)c1ccc(CN2C(=O)CNC2=O)cc1)C(=O)Nc1ccc(F)cc1F 18591777 OHVOTDBYIOXBGE-NSHDSACASA-N 417.368 2.201 0 40 HEAB Cc1cccc(-c2ccc(C[C@@H]3CN(C(=O)[C@@H]4CCC(=O)N4)CCNC3=O)cc2)c1 19235388 POKYGYBGBMFIPE-RTWAWAEBSA-N 405.498 2.058 0 40 HEAB O=C(NCCN1CCOCC1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 19342460 MPJRMNDWDIVKFC-UHFFFAOYSA-N 409.368 2.070 0 40 HEAB COc1cc2c(cc1OC)[C@H](c1c(O)[nH]c(=O)n(-c3ccc(C)c(C)c3)c1=O)NCC2 20410507 BLJQLNMFTUTWAG-HXUWFJFHSA-N 423.469 2.101 0 40 HEAB biogenic CCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)NCCN3CCOCC3)ccc12 20533574 VDAWWRNMLHUJBG-MRXNPFEDSA-N 402.491 2.270 0 40 HEAB COc1cc(OC)c(OC)cc1CNC(=O)CN1C(=O)CC2(CCCCC2)C1=O 21626297 ZXSQNVYSXADFOQ-UHFFFAOYSA-N 404.463 2.038 0 40 HEAB CCOC(=O)c1ccc(OC[C@H](O)CSc2nnnn2-c2ccccc2)cc1 22133756 AOTAXFBZWRTKPP-INIZCTEOSA-N 400.460 2.371 0 40 HEAB COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(C)cc2C)N2CCN(C)CC2)cc1 22778562 SHZCUHHOCXMYKQ-JOCHJYFZSA-N 424.545 2.355 0 40 HEAB COC[C@@H](C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)cccc2F)cc1 23718147 ZGZNUWOBMJSMNK-LLVKDONJSA-N 420.459 2.079 0 40 HEAB CCOC(=O)[C@]1(c2ccccc2)CCCN1C(=O)CN1CC(=O)c2ccccc2C1=O 26895898 SZWXOCFQZZJEEH-XMMPIXPASA-N 420.465 2.406 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc(N4CCN(C)CC4)cc3)CC2=O)cc1 28435162 ZVIZUTSCSUQABL-KRWDZBQOSA-N 408.502 2.439 0 40 HEAB O=C(NC[C@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 31614301 MXDZDXSCJXXYAL-IRXDYDNUSA-N 416.499 2.044 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1 32753074 LPVYNGPCGTXGIQ-NRFANRHFSA-N 416.485 2.226 0 40 HEAB Cc1cc(NC(=O)CNC(=O)C(=O)NCCc2cccs2)ccc1Br 32778550 MKUVDTLWBTUWTA-UHFFFAOYSA-N 424.320 2.233 0 40 HEAB COc1ccccc1NC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1 32845006 OQKWXLUJSXQLST-UHFFFAOYSA-N 419.503 2.179 0 40 HEAB COc1ccc([C@H](NC(=O)c2cc3c([nH]c2=O)CCCC3=O)c2nccn2C)cc1 36390957 NWSDHJWMDUYMEB-IBGZPJMESA-N 406.442 2.155 0 40 HEAB COc1ccc(OC[C@@H](O)CN(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)cc1 54120834 VWALKEUMXHXLIM-CVEARBPZSA-N 411.545 2.186 0 40 HEAB CC(=O)N1CCc2nc([C@H]3CCCCN3C(=O)c3ccccn3)nc(N(C)C)c2C1 72372345 MVPMRNKOFOIEHM-LJQANCHMSA-N 408.506 2.210 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C\c1ccc(C)o1 96557090 MWVKHYIXUCSAEI-YVMONPNESA-N 406.460 2.269 0 40 HEAB Cc1ccc2[nH]c(C(=O)O)c(NC(=O)CN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)c2c1 100747826 VZUUOOZVEKTEAF-HUUCEWRRSA-N 420.469 2.394 0 40 HEAB biogenic CCOC(=O)c1ccc(NC(=O)[C@@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102082149 NTTIJXLYWSCCKG-BFAUHJBRSA-N 408.454 2.243 0 40 HEAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 102137871 QHVXVRKOPYWVRA-OKILXGFUSA-N 419.428 2.093 0 40 HEAB C[C@H](CNC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1 223989848 SDJHVJGISKHOLI-OAHLLOKOSA-N 404.488 2.144 0 40 HEAB O=C(c1ccc(C(F)(F)F)nc1)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1 225602778 BQFFOILRADVYAG-UHFFFAOYSA-N 407.396 2.231 0 40 HEAB O=C1NCCC[C@]12CN(S(=O)(=O)c1ccc(-c3cnco3)s1)CC(F)(F)C2 306135712 OYHMYJQDHMSKMV-HNNXBMFYSA-N 417.459 2.329 0 40 HEAB CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)NCCCOC(C)C)cc1 408602809 JAQGVHUVEOYWEZ-INIZCTEOSA-N 400.541 2.320 0 40 HEAB CC(C)c1ccc(S(=O)(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1 575425269 XLYOLIVCIMXRGT-IRXDYDNUSA-N 401.550 2.167 0 40 HEAB CCc1nc(N2C[C@H]3CN(C(=O)c4cc(C(C)(C)C)n[nH]4)C[C@@H]3C2)nc(O)c1F 1888879357 CLMKVAOSLQPJNK-VXGBXAGGSA-N 402.474 2.113 0 40 HEAB CSc1nc2ccccc2c(=O)n1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 1889130374 AJIZTTKMXQNHON-HNNXBMFYSA-N 408.483 2.237 0 40 HEAB Cc1ccsc1S(=O)(=O)N1C[C@H]2CC[C@@]3(NC(c4ccccc4)=NC3=O)[C@H]2C1 2055715778 IWHSFHWKYZQQGI-GQIGUUNPSA-N 415.540 2.402 0 40 HEAB COC(=O)C1=CN(C[C@H]2CCCO2)C=C(C(=O)OC)C1c1ccc(O)c(OC)c1 781596 RMTWDARARIOUFX-CQSZACIVSA-N 403.431 2.093 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)cc1 3247443 PUAYHLGRRFWSHR-LJQANCHMSA-N 416.499 2.010 0 40 HEAB CCOC(=O)c1cnc(SCC(=O)c2cccc(NC(C)=O)c2OC)nc1N 4127269 FSWNWMCPVRKAMF-UHFFFAOYSA-N 404.448 2.178 0 40 HEAB O=C(O)c1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccccc3F)CC2)cc1 4910362 NUFBKIZQQJCQFM-UHFFFAOYSA-N 406.435 2.107 0 40 HEAB COc1ccccc1NC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)n1N 5257263 RYOWHGFYQDTKJA-UHFFFAOYSA-N 415.475 2.416 0 40 HEAB Cc1ccc(-n2c(C)cn3c4c(=O)n(CCN5CCCCC5)c(=O)n(C)c4nc23)cc1 5797392 VNXMMINGGRNVNV-UHFFFAOYSA-N 420.517 2.241 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)OCC(=O)N[C@@H](C)c2cccs2)ccc1Cl 5878002 NOWQQMFVHBXWHD-JTQLQIEISA-N 416.908 2.344 0 40 HEAB CCn1nnc(NC(=O)c2cc(Br)cc(Br)c2OC)n1 6356720 DDNYWZSKHUDJRY-UHFFFAOYSA-N 405.050 2.479 0 40 HEAB Cc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)o1 7716923 APKOLCAQGNJSJK-UHFFFAOYSA-N 404.492 2.296 0 40 HEAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2ccccc2Cl)n1C 8614153 VRVKIQQVPYEEQE-UHFFFAOYSA-N 407.843 2.208 0 40 HEAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1cnc2ccccc2n1 8719152 YSAOGEOTYUTENI-UHFFFAOYSA-N 416.434 2.042 0 40 HEAB C[C@@H]1CN(C(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)C[C@@H](C)O1 8948613 SRZZXDUGERGZOP-DOQJBMMISA-N 401.507 2.387 0 40 HEAB COCCNC(=O)NC(=O)COC(=O)c1ccccc1CSc1nc(C)cs1 9623114 YDNPBYKJQNEOHN-UHFFFAOYSA-N 423.516 2.373 0 40 HEAB CC(C)CNC(=O)CSC(Nc1ccc(F)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9973884 IRUZODRRAKCRRP-UHFFFAOYSA-N 422.482 2.005 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@@H](c2ccc(C)cc2)n2nnnc2N1 10231861 NOWSSMDXJXWBRA-GOSISDBHSA-N 405.414 2.315 0 40 HEAB Cn1c(=O)c2c(nc3n2CCN3c2cccc(OCc3ccc(F)cc3)c2)n(C)c1=O 11692396 IXMXUYXDEHHJLM-UHFFFAOYSA-N 421.432 2.304 0 40 HEAB COc1ncc(C2(O)CCN(Cc3cc(OC)c(OC)cc3OC)CC2)c(OC)n1 12186353 RCNDTYYVHPXYEG-UHFFFAOYSA-N 419.478 2.003 0 40 HEAB CC[C@H](Oc1cccc(OC)c1)C(=O)N1CCc2nc(-c3cnccn3)nc(O)c2C1 12241669 DUQYJPGEMZTBGY-IBGZPJMESA-N 421.457 2.390 0 40 HEAB O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1 12360180 JYCNUTVEFWCQRE-UHFFFAOYSA-N 409.417 2.252 0 40 HEAB biogenic,in-vitro O=C([C@@H]1CN(Cc2nc(-c3ccsc3)no2)c2ccccc2O1)N1CCOCC1 12550128 PPYMUINNBKDLAS-KRWDZBQOSA-N 412.471 2.425 0 40 HEAB CN(CC(=O)N1C[C@H](C(N)=O)Oc2ccccc21)Cc1ccccc1Br 12872499 LVPVNEBJSSQRBB-QGZVFWFLSA-N 418.291 2.160 0 40 HEAB CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@@H](O)[C@@](N)(CO)C(=O)O 13515427 ZZIKIHCNFWXKDY-KTQGLFDKSA-N 401.544 2.309 0 40 HEAB in-vitro Cc1nn(S(=O)(=O)c2cccs2)c(C)c1S(=O)(=O)N1CCC[C@H](C)C1 14092920 PBEOCUTZTYXUGG-NSHDSACASA-N 403.551 2.219 0 40 HEAB O=C(CN1CCN(C(=O)[C@H]2Cc3cc(Cl)ccc3O2)CC1)N1CCCCCC1 14246533 HOWKJSVMKRMQPN-LJQANCHMSA-N 405.926 2.190 0 40 HEAB Cc1cc(C(=O)N2CCc3nc(N4CCC[C@H](C)C4)[nH]c(=O)c3C2)c2c(C)noc2n1 19662710 ZREPRDYFDBEIGB-LBPRGKRZSA-N 422.489 2.358 0 40 HEAB Cc1nc([C@@H]2CCCN(C(=O)CO)C2)nc2c1CCC(=O)N2CC1CCCCC1 19741582 YBUDXJKSHIAEPB-QGZVFWFLSA-N 400.523 2.343 0 40 HEAB Cn1cc(C(N)=O)c(CC2CCN(C(=O)CCCOc3cccc(F)c3)CC2)n1 19756502 IUROICDNEILRCA-UHFFFAOYSA-N 402.470 2.298 0 40 HEAB CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1 21151285 XFYWSYBHAHSOPY-UHFFFAOYSA-N 413.526 2.221 0 40 HEAB Cc1cccc(NC(=O)[C@H](C)N2CCN(CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c1 22929929 ICPYVBXSZXYDCE-UFYCRDLUSA-N 400.567 2.444 0 40 HEAB Cc1ccc([C@@H](CN2CCOCC2)NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 24097217 VKYKKEPSJYBWHN-LJQANCHMSA-N 418.515 2.118 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C(C)C)CC3)CC2)cc1C 25136096 NIRJQJFPZOHVDT-UHFFFAOYSA-N 407.580 2.257 0 40 HEAB COc1ccc(-c2cc3ccc(OCC(=O)N4CCC[C@H]4C(N)=O)cc3oc2=O)cc1 32124321 SHJPPJSBOPMFIK-IBGZPJMESA-N 422.437 2.324 0 40 HEAB biogenic O=C(O)CCn1cc([C@@H](C(=O)O)N2CCOCC2)c2ccc(Br)cc21 36358250 JKDQBMOWOSBXCF-INIZCTEOSA-N 411.252 2.336 0 40 HEAB COC(=O)[C@@H](CCSC)NC(=S)N(C)Cc1cc2ccccc2n(C)c1=O 36569516 ABRXIXGEKDIWIB-OAHLLOKOSA-N 407.561 2.140 0 40 HEAB O=C(CSc1nncn1Cc1ccco1)NCC(=O)Nc1ccc(F)c(F)c1 40024758 ISFZMPSABAGAEE-UHFFFAOYSA-N 407.402 2.045 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cc1csc(-c2ncccn2)n1 40146504 BVLAXYQHGWIPAP-UHFFFAOYSA-N 417.516 2.340 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)N(CCN2CCOCC2)C2CCCC2)cc1 40156743 AYFDFRLOLZSQQM-UHFFFAOYSA-N 410.536 2.129 0 40 HEAB O=C(Nc1cccc(Cn2cccnc2=O)c1)NC1CCN(C(=O)c2ccco2)CC1 48326443 ZJGCWDIZGMJANF-UHFFFAOYSA-N 421.457 2.311 0 40 HEAB CC(C)Cn1c(=O)c2nscc2n(CC(=O)NCc2ccc(Cl)cc2)c1=O 49403836 YNHKQYPAJIVZET-UHFFFAOYSA-N 406.895 2.246 0 40 HEAB CCN1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2C(=O)c2cnn(C)c2C)CC1 58166239 GNDIWIHDBCRDFG-QMMLZNLJSA-N 415.582 2.445 0 40 HEAB C[C@H](CNC(=O)[C@@H](C)N1CCN([C@@H](C)C(=O)N2CCCCC2)CC1)c1ccccc1 79065382 ZSKWHBOVMFKLSU-NJYVYQBISA-N 414.594 2.313 0 40 HEAB CC(C)[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1ccccc1F 80332979 OSBMJEXXEQXRKJ-QGZVFWFLSA-N 400.458 2.111 0 40 HEAB Cc1ccc(N2C[C@@H](C(=O)NCCn3ccnc3-c3ncccn3)CC2=O)cc1C 96103903 DJNDZBOJWABFRJ-KRWDZBQOSA-N 404.474 2.126 0 40 HEAB CCCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)C1 105678891 SMBHDZDSFYHDJB-SJLPKXTDSA-N 422.526 2.217 0 40 HEAB CCOc1ccc(CNC(=O)[C@@H]2CN(S(=O)(=O)CC)c3ccccc3O2)cc1 113946260 JWQCKELDAOIVPJ-IBGZPJMESA-N 404.488 2.319 0 40 HEAB Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc(Br)cc3)[C@@]2(N)C(=O)O)cc1 218231421 RYCVXSMFKBBOER-ZOBUZTSGSA-N 410.289 2.479 0 40 HEAB C[C@H]1CCCN(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)C1 223374176 YSLMQCHBEPTJNC-AWEZNQCLSA-N 423.564 2.191 0 40 HEAB CCS(=O)(=O)N(CC(=O)Nc1cccc(COC)c1)c1ccc2c(c1)OCO2 224161232 XZBJGDUVQQKNMO-UHFFFAOYSA-N 406.460 2.357 0 40 HEAB COc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NCCCN(C)C)cc2)cc1 224440440 NEMBLIWNUDUFMB-UHFFFAOYSA-N 419.547 2.197 0 40 HEAB COc1ccc(N(CCCC(=O)N2CC(=O)Nc3ccccc32)S(C)(=O)=O)cc1 225144209 JBYZBHPEDQMVJB-UHFFFAOYSA-N 417.487 2.227 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H](OC)c2ccc(Cl)s2)cc1C(N)=O 225707635 BGOBWELATGPYEX-LBPRGKRZSA-N 404.897 2.175 0 40 HEAB COc1ccc(N2C[C@@H]3C[C@@]3(C(=O)Nc3ccc(OC)cc3OC)S2(=O)=O)cc1 225938532 KSKISHDSYPJHBV-RNODOKPDSA-N 418.471 2.260 0 40 HEAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCOc3ccccc32)cc1C 226060314 RSKWWCMENOHLIN-UHFFFAOYSA-N 404.488 2.440 0 40 HEAB CCC(=O)N1CC[C@]2(C1)CN(Cc1csc(C)n1)S(=O)(=O)c1ccccc1O2 306123543 APSJDVHHQKIKPV-IBGZPJMESA-N 421.544 2.416 0 40 HEAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408657960 KHHHIOZVEALRMV-RJYYBVGHSA-N 416.449 2.363 0 40 HEAB CCCCNC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)OC)cc2)C1=O 409203494 WQVVTSPFASHCIB-GDNBJRDFSA-N 406.460 2.191 0 40 HEAB COc1cccc(-n2nc(C)c([C@@H]3COCCN3C(=O)CCc3nc[nH]n3)c2C)c1 501182599 SGHBHOUVQJFLRX-SFHVURJKSA-N 410.478 2.149 0 40 HEAB Cn1cc(-c2nc(-c3ccc([C@@]4(C)NC(=O)NC4=O)cc3)no2)c2ccccc2c1=O 578936943 NJRLBTLLHMKGMP-JOCHJYFZSA-N 415.409 2.310 0 40 HEAB C[C@@H](NC(=O)CN1Cc2ccccc2C1=O)c1cc(F)ccc1N1CCN(C)CC1 592036611 RHQVYLQHILHTJL-MRXNPFEDSA-N 410.493 2.411 0 40 HEAB C[C@H]1COCCCCC2(CCN(C(=O)c3ccccc3)CC2)C(=O)N[C@@H](C)C(=O)N1 643564681 AEFFIXVBWDECIJ-ROUUACIJSA-N 415.534 2.119 0 40 HEAB CCc1ccc(N2CN=c3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n3C2)cc1 2220851 IOTONTCQJYDECE-NDENLUEZSA-N 409.511 2.373 0 40 HEAB O=C(Nc1ccccc1F)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 3007736 IVNJDTKGMOQAHH-UHFFFAOYSA-N 409.417 2.461 0 40 HEAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCC2(CC1)OCCO2 4822523 JWYDIEMCHCPPGH-UHFFFAOYSA-N 405.426 2.261 0 40 HEAB CCCCC(=O)OCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC 5665834 JMBJHRMFTOONLT-UHFFFAOYSA-N 409.508 2.311 0 40 HEAB CCOC(=O)c1c(NC(=O)CSC(=S)N(C)C)sc(C(=O)NC)c1C 7735270 ZIERUXMEBHVEGA-UHFFFAOYSA-N 403.551 2.111 0 40 HEAB COc1ccc([C@@H](CNC(=O)c2cc(N3CCOCC3)ccn2)N2CCCC2)cc1 8704896 SAFGPPUJONQZSD-JOCHJYFZSA-N 410.518 2.494 0 40 HEAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)NCc1ccc(C)cc1 9033986 OSQQZBSWOREVIJ-KSFYIVLOSA-N 424.453 2.489 0 40 HEAB biogenic CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2CN(c3ccc(F)cc3)C(=O)O2)cc1 9137145 ZUDSFTGDWJIKRY-INIZCTEOSA-N 407.423 2.088 0 40 HEAB Cc1ccccc1C(=O)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 9569957 GKHTWPNQRIEGIO-UHFFFAOYSA-N 405.495 2.016 0 40 HEAB O=C(OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1)c1c(F)cccc1F 10213539 KAIYLZVKHGOIEV-HNNXBMFYSA-N 423.437 2.338 0 40 HEAB C/C=C/CN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2F)c(=O)n1C 10364063 PCXIDPPVEVPSMJ-VBROQKIQSA-N 410.453 2.417 0 40 HEAB COc1cc(C(=O)O[C@@H](C)C(=O)Nc2c(F)cccc2F)ccc1OCC(N)=O 10906718 IAFNUNXBEUWGKV-JTQLQIEISA-N 408.357 2.022 0 40 HEAB CCN(C(=O)[C@H](C)OC(=O)c1csc2c1CC[C@H](C)C2)[C@H]1CCS(=O)(=O)C1 11516753 QAEOZZIYDOGILO-IHRRRGAJSA-N 413.561 2.454 0 40 HEAB COc1ncc(C2(O)C[C@@H]3CC[C@H](C2)N3S(=O)(=O)c2ccc(C)cc2)c(OC)n1 12155959 LFDCTVDTLNTEMI-DBIVSCPCSA-N 419.503 2.006 0 40 HEAB CC(C)C[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)NCCO 12389682 MJDSMMFZAOREDM-INIZCTEOSA-N 400.504 2.340 0 40 HEAB C[C@H]1C[C@H](C)CN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1 12752938 YHYLFPLVUCMWAO-KBPBESRZSA-N 400.928 2.479 0 40 HEAB CNS(=O)(=O)Cc1ccc(CNC(=O)COc2cccc(C(F)(F)F)c2)cc1 12875744 GLAWJCJUHXSADL-UHFFFAOYSA-N 416.421 2.450 0 40 HEAB C[C@@H](OC(=O)CCN1C(=O)COc2ccccc21)C(=O)N1CCc2ccccc2C1 12879456 KSULUFFJRJQUOP-MRXNPFEDSA-N 408.454 2.319 0 40 HEAB CCCCn1c(N)c(N(CCOC)C(=O)Cc2cccc3ccccc23)c(=O)[nH]c1=O 13041227 CPHNRZOLVWTCKL-UHFFFAOYSA-N 424.501 2.294 0 40 HEAB COC(=O)C1=C(CN2C[C@@H](C)C[C@@H](C)C2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 13566235 HPQPUHWWPCAXES-LAPQFRIASA-N 417.506 2.463 0 40 HEAB COC(=O)c1ccc(NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)cc1 13689779 AFOVTGDPGFCJLV-HNNXBMFYSA-N 417.487 2.160 0 40 HEAB CN(C)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(C3CCCCC3)C2=O)cc1 14141099 KJIMJDJCFXPCKD-NRFANRHFSA-N 400.479 2.218 0 40 HEAB C[C@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)Nc1ccc(C(N)=O)cc1 14246190 VURBNIVXALZCEE-GWCFXTLKSA-N 407.521 2.347 0 40 HEAB COc1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC 15328722 GDNUFGHITFVGED-UHFFFAOYSA-N 404.488 2.434 0 40 HEAB CC(C)CNC(=O)NC(=O)COC(=O)C1(c2ccc3c(c2)OCCO3)CCCC1 16167787 QUGLSYHHPDJSQN-UHFFFAOYSA-N 404.463 2.295 0 40 HEAB CCN1CCN(C2CCN(C(=O)CCCc3nc(-c4ccccn4)no3)CC2)CC1 19528124 LBQSEFGGSXXVPW-UHFFFAOYSA-N 412.538 2.083 0 40 HEAB CNc1nc([C@@H]2CCCN2C(=O)c2cc(C3CC3)on2)nc2c1CN(C(C)=O)CC2 19710878 OMOLBGNWQQEJNW-KRWDZBQOSA-N 410.478 2.266 0 40 HEAB CN(C)S(=O)(=O)c1ccc(CNC(=O)Cc2nc3cc(Cl)ccc3[nH]2)cc1 19718993 JSUHGVCZDAJDSW-UHFFFAOYSA-N 406.895 2.326 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)NCCNC(=O)c3ccccc3Cl)CC2=O)c1 20717304 VRMGTBMOPXBGBT-AWEZNQCLSA-N 415.877 2.248 0 40 HEAB Cc1nn(C)c(Cl)c1C(=O)N1CCN([C@@H](C(N)=O)c2ccc(Cl)cc2)CC1 22474780 YSMNRLBHZMQWFV-OAHLLOKOSA-N 410.305 2.020 0 40 HEAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCC(c2ccccc2)=N1 22774039 NDTHCQYGFJBRKP-UHFFFAOYSA-N 406.486 2.170 0 40 HEAB O=C1C(=O)N(CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c2ccccc21 23805036 DSGCWRBHRRBXLL-UHFFFAOYSA-N 407.426 2.253 0 40 HEAB O=C(Cc1noc(C(=O)NCCc2c[nH]c3ccccc23)n1)NCc1ccccc1 40309881 MUQHMGGSZQDKFX-UHFFFAOYSA-N 403.442 2.382 0 40 HEAB biogenic CC(=O)c1ccc(NC(=O)Cn2nc(N3CCOCC3)c3ccccc3c2=O)cc1 49007217 VFVVEGHRUSTJJU-UHFFFAOYSA-N 406.442 2.074 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(CN3CCCCC3)cc2)CC1 52167221 LGXIEOCFPYMVML-UHFFFAOYSA-N 407.580 2.350 0 40 HEAB O=C(Nc1cccc(F)c1)[C@@H]1CC(O)=Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 61720409 PTOFUNANBMCXAV-OAHLLOKOSA-N 408.389 2.438 0 40 HEAB COCCN1C[C@H](c2cc(N(C)C)nc(CN(C)Cc3ccccc3C)n2)CC1=O 72352058 WTHKHKZOSZOQAX-LJQANCHMSA-N 411.550 2.445 0 40 HEAB O=C(CN1CCOCC1)N1CCC[C@H]1c1cc(CCOc2cccc(F)c2)[nH]n1 72378339 FBBKQITTYLKHSB-FQEVSTJZSA-N 402.470 2.166 0 40 HEAB C[C@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1cccc(C(F)(F)F)c1 72404616 YDBDWBQAELFGLC-ZDUSSCGKSA-N 422.411 2.354 0 40 HEAB O=S(=O)(c1ccc2c(c1)CCCC2)N1CCCSC[C@H]1CN1CCOCC1 90609273 APLJVIALUHRNGF-LJQANCHMSA-N 410.605 2.394 0 40 HEAB CSCC[C@@H](Nc1nc(C)cc(C)n1)C(=O)N1CCN(C(=O)c2ccco2)CC1 95477439 GROPTWUFCCBARW-MRXNPFEDSA-N 417.535 2.205 0 40 HEAB COc1ccc(CCNC(=O)CN2CC(c3nc(-c4ccco4)no3)C2)cc1OC 96024287 NEUFDKAIELWKQR-UHFFFAOYSA-N 412.446 2.105 0 40 HEAB COc1ccc2c(c1)C(=O)NC(=O)/C2=C/Nc1c(C)n(C)n(-c2ccccc2)c1=O 100337140 GBRQSDMIEJXBQO-LDADJPATSA-N 404.426 2.216 0 40 HEAB C[C@H](OC(=O)CCNS(=O)(=O)c1cccs1)C(=O)N1[C@@H](C)CCC[C@H]1C 104096608 DRBAUQFPKVEDHV-MJBXVCDLSA-N 402.538 2.138 0 40 HEAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2 113965016 BBQSJXJFVDMBQK-UHFFFAOYSA-N 422.478 2.460 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)CC1 223675286 OBLFCZRFQHSYOY-UHFFFAOYSA-N 400.913 2.469 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC(=O)Nc4ccccc43)C2)cc1 225522807 UELFSLIOXYUFSW-MRXNPFEDSA-N 413.499 2.381 0 40 HEAB COc1ccc(CN2CCC3(CC2)CN(C)S(=O)(=O)c2cccnc2O3)cc1 306133736 MTXPLCXCAVIGII-UHFFFAOYSA-N 403.504 2.138 0 40 HEAB Cn1nccc1[C@@H]1CN(CCc2ccccc2)C[C@@]12OCCN(CC1CCC1)C2=O 306144741 ZNNKFNBTELACGS-XUZZJYLKSA-N 408.546 2.460 0 40 HEAB O=C(N=c1cc[nH]cc1)c1ccc(CNC(=O)c2ccnc(N3CCCC3)n2)cc1 533890687 GSZAQRIYRHLFGC-UHFFFAOYSA-N 402.458 2.076 0 40 HEAB COc1ccccc1CN(C)C[C@@]1(O)CCN(C(=O)c2ccc(Cl)cc2)C[C@@H]1O 585283143 CJHICDPJHODNPZ-UNMCSNQZSA-N 418.921 2.419 0 40 HEAB Cc1c(NC(=O)[C@@H](C)Nc2ccc3c(c2)C(=O)NCC3)c(=O)n(-c2ccccc2)n1C 605007661 GRGGGQHTFFOSFC-CQSZACIVSA-N 419.485 2.209 0 40 HEAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)NC1(c3noc(C(F)F)n3)CCC1)C2=O 646821619 KSTIGYZHOFYPDC-MLCYQJTMSA-N 411.409 2.003 0 40 HEAB COCCN[C@H]1CSC2(C1)CN(S(=O)(=O)c1cc(C)c(Cl)cc1C)C2 2056224817 XFCHFBDXRASZJX-CQSZACIVSA-N 404.985 2.441 0 40 HEAB Cc1cccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1C 805052 FSZRXBYBPCQDBL-UHFFFAOYSA-N 417.531 2.403 0 40 HEAB Cn1c(=O)c2c(nc(OCc3cccnc3)n2Cc2ccccc2Cl)n(C)c1=O 1086408 ZXAIVJORYUUXRP-UHFFFAOYSA-N 411.849 2.109 0 40 HEAB Cc1ccc(Cl)cc1N1CCN(C(=O)Cn2[nH]c(=O)c3ccccc3c2=O)CC1 3395800 ZFQPGMLANOJFAH-UHFFFAOYSA-N 412.877 2.000 0 40 HEAB O=C(c1cccc(Cl)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3557130 AECHJWBRUBRRIU-UHFFFAOYSA-N 422.890 2.258 0 40 HEAB CCOC(=O)C1CCN(CC(=O)Nc2c(C(=O)OC)n(C)c3cccc(C)c23)CC1 4295482 HEVVJHICERUQDY-UHFFFAOYSA-N 415.490 2.487 0 40 HEAB CN(C)CCCN(C(=O)CN1C(=O)CCC1=O)c1nc2ccc(Cl)cc2s1 4359656 AKCMGCMENOIAQQ-UHFFFAOYSA-N 408.911 2.383 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)[C@@H](C(=O)c1ccc(F)cc1)n1ccccc1=O 4700060 BMGFQGGLHLSFBB-HXUWFJFHSA-N 408.385 2.457 0 40 HEAB COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccccc4C)nc32)c(OC)c1 5143599 WZSKRAAXCBRZIY-UHFFFAOYSA-N 405.414 2.200 0 40 HEAB COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(F)cc4)nc32)cc1OC 5143620 KKIGPKSFXSNXLO-UHFFFAOYSA-N 409.377 2.031 0 40 HEAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O 6910766 HYWNESOCYXUVQG-QHCPKHFHSA-N 406.486 2.193 0 40 HEAB CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(C(=O)NC)cc3)C2=O)cc1 7086634 QLBQXMVBCQWTDZ-QHCPKHFHSA-N 422.485 2.404 0 40 HEAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN(c2ccccc2C)CC1 8160110 RHPLUSMLVREXSD-UHFFFAOYSA-N 403.504 2.473 0 40 HEAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccccc3)c2)CC1 8181627 SYVDQXKIPIYDDJ-MRXNPFEDSA-N 415.515 2.030 0 40 HEAB CCn1c(CCC(=O)Nc2nc3ccccc3[nH]2)nc2cc(S(N)(=O)=O)ccc21 8424682 BFMSQZAJMQWWDX-UHFFFAOYSA-N 412.475 2.151 0 40 HEAB CCOC(=O)C1CCN(C(=O)C2CCN(c3nc(Cl)nc4[nH]cnc34)CC2)CC1 8992878 LPOROWFQYOOQEC-UHFFFAOYSA-N 420.901 2.024 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@@H](c2ccccc2OC)n2nnnc2N1 10231867 GYFQUGCKHPIRQB-GOSISDBHSA-N 421.413 2.015 0 40 HEAB O=C(Cn1nc(C(=O)N2CCOCC2)cc1C1CC1)Nc1ccc(F)c(F)c1F 11929997 LFQNTWCEVHMKLH-UHFFFAOYSA-N 408.380 2.289 0 40 HEAB CCN1C(=O)[C@H](c2ccc(F)cc2)C2(CCN(CC(=O)N3CCCCC3)CC2)C1=O 12115846 XALFLSJSYUFWRE-FQEVSTJZSA-N 415.509 2.393 0 40 HEAB Cc1nc2sc3c(c2c2nn(CC(=O)NCc4ccco4)c(=O)n12)CC[C@@H](C)C3 12184207 GGGLPKMHTHCQCD-LLVKDONJSA-N 411.487 2.448 0 40 HEAB Cc1cccc(N2CCN(S(=O)(=O)CCNC(=O)c3ccc(F)cc3)CC2)c1 12445062 YOZONLCXMLYSSP-UHFFFAOYSA-N 405.495 2.016 0 40 HEAB O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1C[C@H](O)CN1CCOCC1 12741913 AIUQZSKFEXDYKO-OAHLLOKOSA-N 405.907 2.472 0 40 HEAB CNS(=O)(=O)Cc1ccccc1CNC(=O)COc1ccc(F)cc1Cl 12895613 IFDGFNJOHOCTQS-UHFFFAOYSA-N 400.859 2.224 0 40 HEAB CCn1c(=O)c(C)nc2cc(C(=O)O[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)ccc21 12973929 CWHHFRXNNGRIPG-CYBMUJFWSA-N 422.441 2.008 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccc(Br)cc1F 12985765 YMJHWWPHKQVKFB-UHFFFAOYSA-N 420.260 2.452 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)OCc2nc3ccsc3c(=O)[nH]2)cc1C 13011579 HDSUXGXQVLAXEV-UHFFFAOYSA-N 421.500 2.013 0 40 HEAB CCS(=O)(=O)N1CCC(NC(=O)c2ccc(Cl)cc2N2CCCC2=O)CC1 13017006 UHYXMCFVCIVNDT-UHFFFAOYSA-N 413.927 2.011 0 40 HEAB CCN(c1ccc(OCC(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(C)cc1 13585385 CJONAEAJDCRHHN-UHFFFAOYSA-N 418.515 2.448 0 40 HEAB COC(=O)C1CCN(C(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)CC1 13675746 CXUXLNAEBKDXNW-ZDUSSCGKSA-N 416.927 2.215 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)C[C@H]2Oc3ccccc3NC2=O)cc1 14246039 JCRLWFXYOKSWSO-KPZWWZAWSA-N 411.414 2.305 0 40 HEAB CCCN1C(=O)NC2(CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)C1=O 17271928 DBJIBDXGGJSQBU-UHFFFAOYSA-N 420.318 2.479 0 40 HEAB Cc1ccc(NC(=O)Cn2ccccc2=O)cc1S(=O)(=O)N1CCCCCC1 17477434 OXEIOTQCTVJQCG-UHFFFAOYSA-N 403.504 2.360 0 40 HEAB COc1ccccc1OCC(=O)N1CCN(Cc2cc(-c3cccnc3)nn2C)CC1 19289014 WDZQCHSALIVZIY-UHFFFAOYSA-N 421.501 2.214 0 40 HEAB Nc1c(C(=O)C2CCN(C(=O)CCCN3CCCC3=O)CC2)cnn1-c1ccccc1 19374460 QDRTYWQGKOJVKX-UHFFFAOYSA-N 423.517 2.278 0 40 HEAB CC(C)NC(=O)[C@@H]1CN(C(=O)c2ccc(F)cc2)C[C@]12Cc1ccccc1C(=O)N2 19449840 ISMNTBCYRDKOCV-WMZHIEFXSA-N 409.461 2.147 0 40 HEAB CCCC(=O)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(Cc2ccccc2OC)C3)C1 19501114 OZZGNFGAQGGIPO-QGZVFWFLSA-N 410.518 2.453 0 40 HEAB COc1cccc(N2C[C@H](NC(=O)c3noc(C)c3Cn3nc(C)cc3C)CC2=O)c1 19574334 QYIKGTLMQWXSDT-MRXNPFEDSA-N 423.473 2.389 0 40 HEAB CC(C)N1CCC2(CC1)NC(=O)N(C1CCN(C(=O)C3CCCCC3)CC1)C2=O 19699523 BSYWHGRUBZCCNU-UHFFFAOYSA-N 404.555 2.353 0 40 HEAB O=P([C@@H](c1ccc(F)cc1)N1CCOCC1)(N1CCOCC1)N1CCOCC1 19875078 BRPSNENMJUXAIX-IBGZPJMESA-N 413.430 2.014 0 40 HEAB COc1ccc(CNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)cc1 20244684 KJTSWSSNILBGDY-UHFFFAOYSA-N 405.520 2.241 0 40 HEAB C[C@@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)NCCN1CCOCC1 20546435 LKDXUSAISLIZGL-CYBMUJFWSA-N 420.893 2.151 0 40 HEAB CCN(CC)CCNCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 22877291 NZBLQHKOOABDOX-UHFFFAOYSA-N 410.584 2.040 0 40 HEAB CC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(CNCCN3CCOCC3)cc12 22913465 LGRABJDVNICZRO-UHFFFAOYSA-N 409.534 2.433 0 40 HEAB Cn1nc2n(Cc3ccccc3)c(=O)c3ccc(C(=O)NC4CCCC4)cc3n2c1=O 23126227 YKMCYMPPEBSFIB-UHFFFAOYSA-N 417.469 2.069 0 40 HEAB CCOc1ccc(N2C(=O)C[C@H](N(C)Cc3nc4ccccc4c(=O)[nH]3)C2=O)cc1 28890570 BOYKKYNPRFQRON-SFHVURJKSA-N 406.442 2.086 0 40 HEAB O=C(CNC(=O)c1ccc(Br)o1)NCc1ccc(NC(=O)C2CC2)cc1 30965128 VJKAZSOCIXJFTH-UHFFFAOYSA-N 420.263 2.437 0 40 HEAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCc1cc(Cl)c2c(c1)OCO2 32850459 CBKDRWAOEOELRU-SNVBAGLBSA-N 415.924 2.467 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1=NN(c2ccccc2)C(=O)CC1 33728225 NTIZMHXYEAOCKS-UHFFFAOYSA-N 414.487 2.367 0 40 HEAB CCOc1cc2c(cc1[C@@H]1CC(=O)Nc3c1c(C)nn3-c1ccc(=O)[nH]n1)O[C@H](C)C2 36360385 LHMYVCVNOGMEMM-ABAIWWIYSA-N 421.457 2.460 0 40 HEAB COc1cc2[nH]c(CN(C)CC(=O)Nc3ccc(F)cc3)nc(=O)c2cc1OC 36385008 ZEZBIAFKVXSKLX-UHFFFAOYSA-N 400.410 2.150 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1 38908171 IWYGJYUFGDJYRW-UHFFFAOYSA-N 400.504 2.468 0 40 HEAB COCCCN1C(=O)c2ccc(C(=O)NC[C@H](c3cccs3)N(C)C)cc2C1=O 40159737 FRLDZBGZECYOEV-QGZVFWFLSA-N 415.515 2.413 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC[C@@H]1CCCN2CCCC[C@@H]12 43746968 ZVVINHNERSCXLG-IHPCNDPISA-N 407.580 2.370 0 40 HEAB biogenic COC(=O)C1CCN(C(=O)COc2ccc(I)cc2)CC1 49824347 RYMMCYNZZDSNTL-UHFFFAOYSA-N 403.216 2.082 0 40 HEAB CN(C(=O)CNc1cc(C(F)(F)F)ccc1N1CCCC1)[C@H]1CCS(=O)(=O)C1 57722656 SDDMBTIILTXFDR-AWEZNQCLSA-N 419.469 2.363 0 40 HEAB O=C([C@@H]1C[C@@H]1c1cccnc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 57993030 IZAVDLODVJWJNS-HZPDHXFCSA-N 405.907 2.372 0 40 HEAB COC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O 59326156 YIUWUUQZNKJYEM-GOSISDBHSA-N 405.407 2.080 0 40 HEAB O=C(CN1C(=O)N2CCN=C2c2cnn(-c3ccc(F)cc3)c21)NC1CCCCC1 72347769 OZHJFRLTSGJSPN-UHFFFAOYSA-N 410.453 2.463 0 40 HEAB Cc1ccc(-c2noc(CCNC(=O)Cn3nc(C)c4ccccc4c3=O)n2)cc1 72391578 JGVLBUZJICLTLO-UHFFFAOYSA-N 403.442 2.422 0 40 HEAB Cc1nsc(N2CCCN(C(=O)CNC(=O)c3c(F)cccc3Cl)CC2)n1 78947273 KKNBETLLSKLFTQ-UHFFFAOYSA-N 411.890 2.108 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NCC(=O)NCC(C)(C)c2ccccc2)c1 84326059 KALCJNIJFRZTEU-UHFFFAOYSA-N 406.504 2.076 0 40 HEAB COC(=O)CN(Cc1ccc(F)c(F)c1)C(=O)c1cnc2cc(C)ccn2c1=O 95394074 UDGVWEBIRZIWIV-UHFFFAOYSA-N 401.369 2.097 0 40 HEAB COc1ccc(/C=C/C(=O)NC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 100749956 PXKQLHCMZSGNRK-JSMQFAGNSA-N 409.511 2.391 0 40 HEAB CC[C@@H](C(=O)N1CCC(C(=O)OC)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O 219093532 BIAASDCCQTXQOF-INIZCTEOSA-N 416.927 2.296 0 40 HEAB COC(=O)CN(c1cc(C(=O)OC)ccc1C)S(=O)(=O)c1ccc(OC)cc1 224862016 VBKVBHZDWUUTSM-UHFFFAOYSA-N 407.444 2.159 0 40 HEAB Cc1ccc(OCCNC(=O)[C@]2(C)CCCN(C(=O)Cc3nonc3C)C2)cc1C 257295372 QYBASCAJVUGJSY-JOCHJYFZSA-N 414.506 2.361 0 40 HEAB CS(=O)(=O)N(CCCC(=O)NCCc1ccccc1)c1ccc2c(c1)OCO2 408702209 ABMZVLWSOJEEKE-UHFFFAOYSA-N 404.488 2.320 0 40 HEAB CCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 409387600 ARXAYHLSNOQMFP-UHFFFAOYSA-N 419.522 2.405 0 40 HEAB Cc1ccc(O[C@H](C)C(=O)N2CCN(C(=O)[C@@H]3CCc4n[nH]cc4C3)CC2)c(C)c1 535289799 ULWJBFORJYGEQP-QZTJIDSGSA-N 410.518 2.270 0 40 HEAB COc1ccc(S(=O)(=O)N2C[C@@H]3CN(c4nccc(C)n4)C[C@@H]3C2)cc1Cl 1888879650 GLGOUSWXBQFZKL-OKILXGFUSA-N 408.911 2.204 0 40 HEAB O=S(=O)(c1cccc2nsnc12)N1C[C@@H]2CCC[C@@](O)(c3cccnc3)[C@H]2C1 2038041781 HVUAMTMTEXOMDL-ZUEVXXBESA-N 416.528 2.395 0 40 HEAB Cc1nc2c(c(N3C[C@H]4CN(c5ncc(Br)cn5)C[C@@H]4C3)n1)CCC2 2086968323 IQJCIDCJAZBAOB-STQMWFEESA-N 401.312 2.399 0 40 HEAB COc1cccc(-n2nnnc2SCC(=O)Nc2cc(OC)ccc2OC)c1 932225 VOSBYTRVGJSJQL-UHFFFAOYSA-N 401.448 2.419 0 40 HEAB Fc1cccc(Cl)c1Cn1nnc2c(N3CCC4(CC3)OCCO4)ncnc21 1347389 QDXAIYAFDRWOFG-UHFFFAOYSA-N 404.833 2.405 0 40 HEAB Cc1oc2cc3oc(=O)c(CCC(=O)N(CC(=O)O)CC(=O)O)c(C)c3cc2c1C 2105518 XKJNSOWYJTZKFO-UHFFFAOYSA-N 415.398 2.395 0 40 HEAB biogenic O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCCC[C@@H]1CO 3230724 XHPPVBWOQNKBAR-GOSISDBHSA-N 400.500 2.425 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(OC(F)F)cc2)cc1 3257783 JNCQTGPXZSVYOQ-UHFFFAOYSA-N 401.460 2.465 0 40 HEAB CN(C(=O)COc1ccc(C(=O)c2ccc(F)cc2)cc1)[C@@H]1CCS(=O)(=O)C1 5216021 NPIKCUSLYQBBOR-QGZVFWFLSA-N 405.447 2.081 0 40 HEAB C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 6571090 MVPHMPSUUZZHMG-HNNXBMFYSA-N 407.923 2.356 0 40 HEAB CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1cccc(S(N)(=O)=O)c1)C(C)C 7238951 ONDJDSUVHMXYBB-SFHVURJKSA-N 419.503 2.126 0 40 HEAB CC[C@H](C)[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)C(=O)OC 7402877 DNJKSLDOMKSMLZ-YJBOKZPZSA-N 410.536 2.425 0 40 HEAB O=C(CNC(=O)c1ccccc1I)NCc1ccccc1F 7922110 VOAIMNIIOWEBAE-UHFFFAOYSA-N 412.202 2.477 0 40 HEAB COc1cc(OC)cc(C(=O)OCC(=O)N2CCN(c3ccccc3OC)CC2)c1 8098093 UPUDQPSYQRCVCO-UHFFFAOYSA-N 414.458 2.218 0 40 HEAB CC[C@H](C)[C@H](NC(=O)C1CCC(Cn2nnc3ccccc3c2=O)CC1)C(=O)O 8481092 XPFJVRRUJNMMRX-HKLFFYFNSA-N 400.479 2.213 0 40 HEAB CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1[C@H](C)NC(=O)c1ccco1 9615155 JFSNUWSRYGNIEO-VIFPVBQESA-N 421.508 2.273 0 40 HEAB COc1cccc([C@H](CNC(=O)Cn2cnc3ccccc3c2=O)N2CCCC2)c1 9952674 FNARHYOJMMJLGZ-NRFANRHFSA-N 406.486 2.358 0 40 HEAB CCOC(=O)CSC(Nc1ccc(OCC)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9973840 ZCVNIQBYUOVRDH-UHFFFAOYSA-N 421.475 2.056 0 40 HEAB CC1CCC2(CC1)NC(=O)N(CC(=O)O[C@H](C)C(=O)N(C)c1ccccc1)C2=O 10055398 HMPQBHXQZCMOKI-FAGJFJLWSA-N 401.463 2.082 0 40 HEAB Cc1cc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)ccc1NS(C)(=O)=O 10365337 WNKVACGIQUODJU-UHFFFAOYSA-N 411.505 2.015 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)c1cc(N2C(=O)CCS2(=O)=O)ccc1Cl 12003426 JKEFFJBZNXCYPR-UHFFFAOYSA-N 422.846 2.065 0 40 HEAB CCOc1ccccc1-c1noc(CN2CCc3cc(S(N)(=O)=O)ccc32)n1 12594808 WLSXWCKHZWIKPE-UHFFFAOYSA-N 400.460 2.345 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)cc1 13715983 IJYIQZXTBWIWIJ-UHFFFAOYSA-N 401.488 2.010 0 40 HEAB COCCNC(=O)Cc1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2C)cc1 13850794 ZVFWGTZBDWOAKE-UHFFFAOYSA-N 419.503 2.059 0 40 HEAB COc1ccc([C@H](O)[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(CO)c1OC 14612463 BHLLOBXLOWXZDQ-OALUTQOASA-N 417.458 2.196 0 40 HEAB biogenic,in-vitro COC(=O)c1ccccc1NC(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1 15843260 OKXBCLLXTQYFRT-UHFFFAOYSA-N 416.455 2.428 0 40 HEAB CN(C)S(=O)(=O)c1ccc2nc(NC(=O)[C@@H]3COc4ccccc4O3)sc2c1 16913844 ZJGGURVNHDLWFK-HNNXBMFYSA-N 419.484 2.325 0 40 HEAB COC(=O)c1ccc2c(=O)n(CC(=O)NCc3cccc(OC)c3)c(=S)[nH]c2c1 16960347 WDPCAHHLGHREGE-UHFFFAOYSA-N 413.455 2.171 0 40 HEAB Cc1cccc(CN2CC[C@@H](c3nc4c(c(=O)[nH]3)CCN(C(=O)C3CCC3)C4)C2)n1 19236155 VUMHVLJIGXQOHZ-QGZVFWFLSA-N 407.518 2.148 0 40 HEAB CCC(=O)N1CCC[C@@H](c2nc3c(c(=O)[nH]2)CN(C(=O)c2ccc(C)cc2)CC3)C1 19498755 APDHZPPOYSQAMR-QGZVFWFLSA-N 408.502 2.393 0 40 HEAB CCCN1CCC2(CC1)NC(=O)N([C@H]1CCCN(C(=O)Cc3ccccc3)C1)C2=O 19700001 RJRQNAYQJMHSBV-IBGZPJMESA-N 412.534 2.017 0 40 HEAB NC(=O)c1sc2ncccc2c1[C@@H]1CCN(C(=O)CN2CCCCCC2=O)C1 19702314 HWVHSJPSKFDJSY-CYBMUJFWSA-N 400.504 2.114 0 40 HEAB CC(=O)NCC(=O)N1CCC[C@H]1c1nc(C)c2c(n1)N(Cc1ccccc1)C(=O)CC2 19741804 MPLBVMKSQMYSOK-IBGZPJMESA-N 421.501 2.064 0 40 HEAB C[C@@H](Cc1ccc(N(C)C)cc1)NC(=O)c1ccc(=O)n(CC(=O)N2CCCCC2)c1 19750932 WWSYADCCSLUGMI-SFHVURJKSA-N 424.545 2.288 0 40 HEAB COc1cc(OC)cc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCOCC2)c1 19819757 ZSPQHRJEDKGQQY-IBGZPJMESA-N 414.458 2.236 0 40 HEAB O=C(NCCNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)c1cccc2[nH]ccc12 20745998 XCMLQCMMJSWRQH-AWEZNQCLSA-N 408.433 2.206 0 40 HEAB COc1ccccc1-c1noc(CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)n1 22715366 HPMZHZOVCFZUDC-OAQYLSRUSA-N 422.397 2.441 0 40 HEAB COc1ccc([C@@H](CNC(=O)C(=O)Nc2cccc(C)c2)N2CCN(C)CC2)cc1 22795416 USRLATFYZUYVMY-OAQYLSRUSA-N 410.518 2.047 0 40 HEAB COc1ccc(-c2nc(CN3CCN(C(=O)CCn4cncn4)CC3)cs2)cc1 23175342 CSACJWNMASTVIO-UHFFFAOYSA-N 412.519 2.145 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2ccc3c(c2)OCO3)s1 24256674 BOHRKJUSMBAIJQ-AWEZNQCLSA-N 408.501 2.255 0 40 HEAB O=C(O[C@@H](C(=O)N1CCCC1)c1ccccc1)c1cccc(CN2C(=O)CNC2=O)c1 25800207 JEEJWKZIIRQZHX-HXUWFJFHSA-N 421.453 2.259 0 40 HEAB CC1CCN([C@@H](CNC(=O)C2CCN(S(C)(=O)=O)CC2)c2cccs2)CC1 27575308 PDJDTXGONKAFCB-KRWDZBQOSA-N 413.609 2.309 0 40 HEAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)N(C)C)cc1C 28207500 LSCMTEPRHYGEKL-UHFFFAOYSA-N 406.460 2.049 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3ccc4ccccc43)CC2)cc1 32101521 AANZORBQVUVWHJ-UHFFFAOYSA-N 413.499 2.183 0 40 HEAB COc1ccc(CC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1F 34884219 UJXGVQGNXQECLL-UHFFFAOYSA-N 403.429 2.299 0 40 HEAB O=C(CN1CCN(C(=O)c2ccc(-n3cnc4ccccc43)cc2)CC1)NC1CC1 36386194 TUYSBQMRXHIYPP-UHFFFAOYSA-N 403.486 2.062 0 40 HEAB O=C(NC[C@H](c1ccccc1)N1CCOCC1)[C@H]1CC(=O)N(c2ccccc2F)C1 40059914 OGTTULDBIYBETN-GHTZIAJQSA-N 411.477 2.368 0 40 HEAB CCOC(=O)c1cc2cc(NC(=O)/C=C/c3cn(C)c(=O)n(C)c3=O)ccc2s1 40082900 DAPYCUDMDHCIRA-VMPITWQZSA-N 413.455 2.127 0 40 HEAB CC(C)COc1ccc(C(=O)Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)cn1 40134536 XCOBEXDIZCUUTP-UHFFFAOYSA-N 420.487 2.357 0 40 HEAB COC(=O)c1cc(NC(=O)CN2CCN(c3ccccc3)CC2)cc(C(=O)OC)c1 54529733 RXLXWBQADGHALE-UHFFFAOYSA-N 411.458 2.021 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1 55404538 CVCVQZLVUSELFI-RMKNXTFCSA-N 400.500 2.493 0 40 HEAB CCN1CC2(CCN(Cc3cnn(C)c3)CC2)COc2ccccc2S1(=O)=O 96037143 XYXDFCWPJHFFPK-UHFFFAOYSA-N 404.536 2.106 0 40 HEAB C[C@H]1CN(C(=O)c2ccc3ccc(N4CCN(c5ncccn5)CC4)n3c2)C[C@H](C)O1 96156108 GBIZKTFKMLMJQT-ROUUACIJSA-N 420.517 2.305 0 40 HEAB COc1cccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccccc5)no4)[C@H]3C2=O)c1 101277517 KNFLEZATTADFON-IAGOWNOFSA-N 404.386 2.239 0 40 HEAB COc1ccc(OC[C@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1 219010584 BXHMXBTWKMQPST-INIZCTEOSA-N 406.504 2.208 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c1 225415165 QOFISUDVPDTFBR-UHFFFAOYSA-N 403.504 2.320 0 40 HEAB NC(=O)C[C@H]1CN(S(=O)(=O)Cc2ccccc2)CC[C@@H]1Oc1ccc(F)cc1 257224492 FCADKUZOQZORSU-LPHOPBHVSA-N 406.479 2.300 0 40 HEAB CCc1[nH]ncc1C(=O)N1CCC[C@@](O)(CN(C)Cc2ccc(OC)cc2)CC1 257285690 PIHKJGMZWQSOAY-QFIPXVFZSA-N 400.523 2.470 0 40 HEAB Cc1ccc(CN(CC(=O)N2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1 409005782 VWETVLRQYNZSDF-UHFFFAOYSA-N 402.516 2.353 0 40 HEAB Cc1ccc(S(=O)(=O)N2Cc3ccnn3[C@@H](CC(=O)NCc3ccco3)C2)cc1 585096066 YWXUTKPOXRDLLB-KRWDZBQOSA-N 414.487 2.237 0 40 HEAB Cc1cc(C)nc(Nc2nccnc2[C@H]2CCCN(C(=O)/C=C/c3ccnn3C)C2)n1 585293137 XYVYCNJNZURTDU-LXXRFIIISA-N 418.505 2.780 0 40 HEAB CSc1nc(O)c2c(n1)Nc1nc(SC)nc(O)c1C2c1cnn(C)c1C 670416046 BVWQXFCBRGHVLG-UHFFFAOYSA-N 403.493 2.401 0 40 HEAB Cc1ccccc1N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(C)(=O)=O 916401 RHOXYNWOCFHYBE-UHFFFAOYSA-N 405.495 2.249 0 40 HEAB O=C(NCCc1ccccc1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 3007716 BMMMGJMEMPCZJI-UHFFFAOYSA-N 419.481 2.042 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N(CCOC)CCOC)c1 3204338 HUSCKQZZABFDKF-UHFFFAOYSA-N 406.932 2.106 0 40 HEAB O=C(CNS(=O)(=O)c1c(F)cccc1F)OCC(=O)c1c[nH]c2ccccc12 3379837 YQQAUUNNDFBOES-UHFFFAOYSA-N 408.382 2.151 0 40 HEAB Cc1cc(C(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)c(C)n1Cc1cccs1 4562815 RKHQBQCIUWOYNK-UHFFFAOYSA-N 417.487 2.271 0 40 HEAB CC(=O)NCCNC(=O)C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1 4657965 DVPNPHISMAZXAN-UHFFFAOYSA-N 402.520 2.118 0 40 HEAB O=C(NC(=S)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCCCC1 4883944 QPRYHYCTJKNAJZ-UHFFFAOYSA-N 411.549 2.101 0 40 HEAB NC(=O)c1ccccc1NC(=O)C1CCC(Cn2nnc3ccccc3c2=O)CC1 5323108 SDEWAVFEANXXBQ-UHFFFAOYSA-N 405.458 2.336 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccco2)N2CCCCC2)cc1 5511546 JPOSMSMEYIHZHI-GOSISDBHSA-N 405.520 2.487 0 40 HEAB COc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1 5603439 DZAUPZCPQHBAAX-UHFFFAOYSA-N 420.487 2.042 0 40 HEAB CCOC(=O)c1c(NC(=O)CNCCCN2CCOCC2)sc2c1CCCC2 5864031 YFYVRAAQKLMCBL-UHFFFAOYSA-N 409.552 2.054 0 40 HEAB O=C(c1cnn(C(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1)c1ccccc1O 6553005 SPAUTOWJHIHGQX-UHFFFAOYSA-N 400.394 2.164 0 40 HEAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Oc2ccc3c(c2)OCO3)c1 6820323 LQDTZYJDUGYCPI-UHFFFAOYSA-N 418.471 2.485 0 40 HEAB COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc(C(=O)OC)c1 7969211 PBNHEZFTCOSABK-QGZVFWFLSA-N 410.426 2.247 0 40 HEAB O=C(CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O)NCc1ccc2c(c1)OCO2 8719644 SCVJBZSSPVLUKZ-QHCPKHFHSA-N 421.453 2.205 0 40 HEAB C[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12 8996523 TTYCRIHEOOCSKV-INIZCTEOSA-N 417.513 2.345 0 40 HEAB O=C(c1cccc(F)c1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 9851712 BRGCLYFUSPNDIP-UHFFFAOYSA-N 417.448 2.371 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)Nc2cc(OC)ccc2OC)Oc2ccccc21 10009104 NTFZIKLZATVHSA-SFHVURJKSA-N 406.460 2.260 0 40 HEAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CNC(=O)c1ccc2ccccc2c1 10026051 KVALTWWETCQNOL-UHFFFAOYSA-N 400.438 2.465 0 40 HEAB C[C@H]1CCc2onc(C(=O)N3CCC(c4nnsc4S(C)(=O)=O)CC3)c2C1 12121427 WCOJXMMQZCUULR-JTQLQIEISA-N 410.521 2.074 0 40 HEAB CS(=O)(=O)c1cnc(-c2ccccn2)nc1[C@@H]1CCCN(C(=O)c2ccccn2)C1 12132868 NJVNFENKFWKWQF-OAHLLOKOSA-N 423.498 2.357 0 40 HEAB CC(=O)Nc1cccc(NC(=O)Cc2csc(NC(=O)c3ccc[nH]c3=O)n2)c1 12422967 WGRBIBFUTAISEU-UHFFFAOYSA-N 411.443 2.223 0 40 HEAB CNC(=O)c1nn(CN2CCN(c3cccc(C)c3C)CC2)c(=O)c2ccccc12 12562878 PQRQIXDJRCMKML-UHFFFAOYSA-N 405.502 2.153 0 40 HEAB O=C(Cc1c[nH]c2ccccc12)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12767108 WQONXDSHKKUWNJ-NRFANRHFSA-N 405.454 2.221 0 40 HEAB CC(=O)N1CCC(NCc2ccc(-c3ccc(S(=O)(=O)N(C)C)cc3)o2)CC1 12809560 WNZJLAMIAXAHHH-UHFFFAOYSA-N 405.520 2.297 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(C)c(F)c1 12933176 CJNTYUDFJUXVMK-UHFFFAOYSA-N 408.451 2.416 0 40 HEAB CC(C)N1CCc2nc([C@H]3CCCN3C(=O)Cc3ccc4c(c3)OCO4)[nH]c(=O)c2C1 19448267 DCSGIIBQZBOWIM-GOSISDBHSA-N 424.501 2.171 0 40 HEAB CC(C)N1CCc2c(nc([C@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)[nH]c2=O)C1 19448427 ZATVJMHFWNYZKA-GOSISDBHSA-N 420.510 2.201 0 40 HEAB COCCn1nnnc1[C@@H](c1ccc(OC)cc1)N1CCN(c2ccccc2)CC1 19593988 QNCFOGJGSDEFNJ-OAQYLSRUSA-N 408.506 2.240 0 40 HEAB CC1(C)CS(=O)(=O)N(c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)C1=O 19797428 FVMAOLCXORHNOR-UHFFFAOYSA-N 402.428 2.370 0 40 HEAB COc1ccc([C@@H]([C@@H](C(=O)c2ccco2)N2CCOCC2)N2CCOCC2)cc1 19879790 APERADPRRICLFL-SFTDATJTSA-N 400.475 2.245 0 40 HEAB COC(=O)c1ccc(NC(=O)C(=O)NC[C@H](c2cn(C)c3ccccc23)N(C)C)cc1 21698472 JMSJHSANRJGGPQ-HXUWFJFHSA-N 422.485 2.323 0 40 HEAB O=C(NC[C@H]1CCCO1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608366 KZVWFUKSJGKGFL-QGZVFWFLSA-N 400.928 2.177 0 40 HEAB O=C(Cn1cccc(C(F)(F)F)c1=O)NCCNC(=O)c1ccc(Cl)cc1 24833688 CPVLELDYGKBWLX-UHFFFAOYSA-N 401.772 2.067 0 40 HEAB CCC(CC)[C@H](CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCOCC1 31560159 BGJIYMWYVPMHFY-SFHVURJKSA-N 412.552 2.263 0 40 HEAB CCOC(=O)N[C@H](CNC(=O)c1cc(NC(C)=O)cc(NC(C)=O)c1)CC(C)C 31709264 WYLYIVMIUAGLGH-SFHVURJKSA-N 406.483 2.494 0 40 HEAB Cc1ccccc1N(CC(=O)N1CCN(Cc2cccs2)CC1)S(C)(=O)=O 32722540 BZVSRNGCMFRHFV-UHFFFAOYSA-N 407.561 2.167 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)NCC3(N4CCOCC4)CCCCC3)CC2=O)c1 32755566 QUPDOYQFOCKQIX-SFHVURJKSA-N 415.534 2.199 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N[C@H](C)C(=O)Nc1cccc(Br)c1 32768035 AHNZUPSNTQGANU-SECBINFHSA-N 402.270 2.359 0 40 HEAB C[C@H](CCc1ccccc1)NC(=O)C(=O)Nc1cccc(N2CCCS2(=O)=O)c1 36353350 NHEVRKKRWDYKNH-MRXNPFEDSA-N 415.515 2.303 0 40 HEAB COc1ccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c(OC)c1 38834679 YOHXSONEKLCDJA-KRWDZBQOSA-N 406.460 2.260 0 40 HEAB Cc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccccc3C)c2=O)cc1F 40477206 WYPGYECNAIJAOF-UHFFFAOYSA-N 406.421 2.431 0 40 HEAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)NCc2ccc(-n3ccnc3)cc2)cc1 44843509 KDMYOZAORPRQLY-UHFFFAOYSA-N 413.503 2.045 0 40 HEAB COc1cc(C(=O)N2CCN(c3nccs3)CC2)ccc1OCC(=O)NC(C)C 45036672 FBWJOLKCULUMFY-UHFFFAOYSA-N 418.519 2.018 0 40 HEAB Cc1ccc2nc(C)cc(C(=O)NCCS(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2c1 48234662 KFBDXTWLEQPJPP-IYBDPMFKSA-N 405.520 2.020 0 40 HEAB COC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1cccs1 57415929 JYAPEIXEWVVADM-IBGZPJMESA-N 412.515 2.351 0 40 HEAB C[C@H]1C[C@@H](C)CN(Cc2csc(NC(=O)CS[C@@H]3CCS(=O)(=O)C3)n2)C1 58143070 UZVDMPJEMKGGDB-VNHYZAJKSA-N 417.622 2.480 0 40 HEAB COC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3CCCCN3C(=O)c3ccccc32)cc1 64526826 NXVODWKENLPHSB-LJQANCHMSA-N 421.453 2.453 0 40 HEAB CCOC(=O)C1=C(COC(=O)[C@H]2C[C@H]2c2cccc(Br)c2)NC(=O)NC1 64686878 BCPXBTXNUDNDKQ-STQMWFEESA-N 423.263 2.226 0 40 HEAB O=C(Cc1c[nH]c2ccccc12)N1CCC[C@H](c2cc(C(=O)N3CCOCC3)[nH]n2)C1 72380734 VSSCHIMTYPDRRL-INIZCTEOSA-N 421.501 2.312 0 40 HEAB Cn1nc(C2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n(-c2ccccc2)c1=O 77146521 VZIXVNJAOMNAAR-HXUWFJFHSA-N 420.469 2.117 0 40 HEAB CCN1C(=O)[C@@H]2CN(C(=O)c3cc(-c4ccncc4)nc4ccccc34)CCN2C1=O 79026177 FSEYYDDHYBYUAG-FQEVSTJZSA-N 415.453 2.405 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ncon2)c1 95446661 LITYWRMKXRSVNA-HNNXBMFYSA-N 406.851 2.151 0 40 HEAB CCS(=O)(=O)N1CCC2(CC1)C[C@@H](CC(=O)N1CCOCC1)c1ccccc12 96052852 BDYVKJBZSAJTKH-QGZVFWFLSA-N 406.548 2.106 0 40 HEAB O=S1(=O)Cc2cnc(NCc3ccccc3)nc2[C@H]2CN(Cc3cccnc3)C[C@H]21 96252075 BUFNZNXGDFOCKS-VQTJNVASSA-N 421.526 2.380 0 40 HEAB CCc1cc(O)n2nc([C@H]3CCCN(C(=O)[C@H](C)Cn4nc(C)nc4C)C3)cc2n1 100138359 ZSIOSSYFMILDJI-CJNGLKHVSA-N 411.510 2.248 0 40 HEAB Cc1ccc(S(=O)(=O)N2/C(=C/CO)[C@H](N3CCOCC3)c3ccccc32)cc1 100899393 SRRHERAMIFVKLU-QWTUVSAPSA-N 400.500 2.453 0 40 HEAB Cc1cc(C)nc(N2CCN(CCCCN3C(=O)[C@H]4CC[C@H](C3=O)C4(C)C)CC2)n1 104832857 SUTQXCDTESYFFP-RTBURBONSA-N 413.566 2.417 0 40 HEAB COCCN1CC2(CCN(C(=O)Nc3cccc(C)c3)CC2)[C@]2(CCNC2=O)C1 107181697 DWKSNQHCZCDCLM-JOCHJYFZSA-N 400.523 2.077 0 40 HEAB COc1cc(/C=C/C(=O)N2CCC(N3C(=O)CSC3=O)CC2)cc(OC)c1OC 206982757 UMFBAHULTRNGEJ-SNAWJCMRSA-N 420.487 2.412 0 40 HEAB Cc1ccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c(C)c1 224485135 DGQCHOVUZYTKNO-HXUWFJFHSA-N 418.515 2.334 0 40 HEAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@H]2C=CC=NN12 253486977 BUWQZFHYJRCEMK-NMLACTOBSA-N 415.405 2.012 0 40 HEAB O=C(c1ccco1)N1C[C@@H](c2cccnc2)[C@]2(C1)OCCN(Cc1ccncc1)C2=O 306138476 RYLKLMQPUKIBBG-CVDCTZTESA-N 418.453 2.107 0 40 HEAB O=C(CN1C(=O)COc2ccccc21)N1CCO[C@]2(CCCC[C@@H]2N2CCCC2)C1 306144396 ZECFCIYTVDPZMA-NZQKXSOJSA-N 413.518 2.048 0 40 HEAB Cc1ccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl 408668800 VNVCGEHEIDQAGK-VQOQZMAISA-N 416.861 2.326 0 40 HEAB COc1cc(F)c([C@@H](C)NC(=O)c2cnn3c2C[C@H](CNC(C)=O)CC3)cc1OC 567078174 XYRKUBAIICCHBO-TZMCWYRMSA-N 418.469 2.229 0 40 HEAB O=C([C@@H]1CCCCN1C(=O)c1ccc(O)nn1)N1CCc2cc(F)c(F)cc2C1 1636766347 KJXIFWZMEOJMKX-KRWDZBQOSA-N 402.401 2.040 0 40 HEAB CN1CCN2[C@H](C1)C(=O)N(Cc1ccccc1)C21CCN(C(=O)c2ccccc2)CC1 1772595351 OVZUCWMULBDPSE-JOCHJYFZSA-N 418.541 2.277 0 40 HEAB Cn1c(=O)c2c(nc(Sc3ccccc3N)n2Cc2ccc(F)cc2)n(C)c1=O 2441693 OAVCNURLWMWPQF-UHFFFAOYSA-N 411.462 2.355 0 40 HEAB CC(C)CN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)[C@@H]1CCS(=O)(=O)C1 3420393 VGRVAOXMTYLIDR-LLVKDONJSA-N 423.318 2.217 0 40 HEAB COc1ccc(CCN2C[C@@H](C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1OC 3444989 ROWHHHGUMGAPCN-HNNXBMFYSA-N 412.442 2.462 0 40 HEAB CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)N[C@]3(CCCC[C@@H]3C)C1=O)OCO2 4308999 NNGKNPHBKMCQBU-YBTHPKLGSA-N 401.419 2.057 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2ccccc2C)cc1 4569359 VFGIMRXZDCTCFA-QGZVFWFLSA-N 415.515 2.211 0 40 HEAB CCOC(=O)C[C@@H](NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccc(OC)cc1 4690270 WGMHMUNVQZYDEN-GOSISDBHSA-N 409.446 2.159 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC(C)CC3)C2)c1 4815417 XIRNTXOVPJEWIL-INIZCTEOSA-N 410.536 2.363 0 40 HEAB Cc1ccc(NC(=O)CSc2ccnc3c2c(=O)n(C)c(=O)n3C)cc1Cl 4942253 VDELBIQRXBNATM-UHFFFAOYSA-N 404.879 2.325 0 40 HEAB CC(=O)Nc1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 5201797 ODXJLIPPUMSZPO-INIZCTEOSA-N 410.430 2.343 0 40 HEAB COc1cc(CN(C)C(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)ccc1OC(F)F 6111997 SNRACEPBETXKQL-GGNLRSJOSA-N 420.412 2.062 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)COC(=O)COc2ccc3c(c2)CCC3)cc1 6607132 SPLXDXHPRRNZBG-UHFFFAOYSA-N 417.483 2.231 0 40 HEAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@]1(C(=O)N(C)c2ccccc21)N(CCO)C3=O 6810741 RVAALWDXRASPON-QHCPKHFHSA-N 404.422 2.078 0 40 HEAB CS(=O)(=O)c1ccccc1NC(=O)CSc1nnc2[nH]c3ccccc3n12 7198955 QVRDINWSJSHMEP-UHFFFAOYSA-N 401.473 2.345 0 40 HEAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc(OCC(N)=O)cc2)c1C 7581502 XSXVBKZBSIUJPT-AWEZNQCLSA-N 402.447 2.216 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1 8189559 HGVGYELYAFAOKU-UHFFFAOYSA-N 414.487 2.229 0 40 HEAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCCN(C)C)Oc3ccccc32)cc1 10111468 QBKKXECVPXQFPE-HXUWFJFHSA-N 417.531 2.019 0 40 HEAB CCOC(=O)Nc1ccc2c(Cn3nnn(-c4cccs4)c3=O)cc(=O)oc2c1 10813448 VFRUKYRKOQGPFT-UHFFFAOYSA-N 413.415 2.214 0 40 HEAB C[C@H](NC(=O)CN1CC[C@]2(CCC1=O)CNC(=O)c1ccccc1O2)c1ccco1 12086636 UMTOIGOLTAPRBJ-OYHNWAKOSA-N 411.458 2.031 0 40 HEAB O=C(Cn1cccc(C(F)(F)F)c1=O)NCC(=O)Nc1ccc(F)c(F)c1F 12911587 KHHJNMTXBBIZOK-UHFFFAOYSA-N 407.270 2.039 0 40 HEAB C[C@@]1(c2ccccc2)NC(=O)N(CN2CCC(NC(=O)c3ccccc3)CC2)C1=O 13007993 UVGOVOWPYRRSKZ-QHCPKHFHSA-N 406.486 2.306 0 40 HEAB CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccccc2C)cc1 13372035 HOBLLBKKLRZUDI-PMACEKPBSA-N 423.556 2.123 0 40 HEAB CC(C)Cc1nc2oc3c(=O)n(CC(=O)N4CCOCC4)cnc3c2c2c1CCC2 13735856 MGZMAHDEWIXIKS-UHFFFAOYSA-N 410.474 2.084 0 40 HEAB CCCCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(C(=O)O)CC3)C2=O)cc1 14607406 DFMZDCPAHZPOKB-KRWDZBQOSA-N 402.447 2.072 0 40 HEAB CCOC(CNC(=O)Cc1csc(NC(=O)c2ccc(OC)cc2)n1)OCC 17306869 OANDXMNHDFCBHC-UHFFFAOYSA-N 407.492 2.462 0 40 HEAB Cc1nc([C@@H]2CCCCN2C(=O)CN(C)C)ncc1C(=O)NCc1ccc(F)cc1 19764909 LKGIMGWMPXLLGI-IBGZPJMESA-N 413.497 2.469 0 40 HEAB COc1cc2c(cc1OC)[C@@H](c1c(O)[nH]c(=O)n(-c3ccc(C)cc3C)c1=O)NCC2 20533248 SHSOUYZVUUPBJJ-FQEVSTJZSA-N 423.469 2.101 0 40 HEAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cccc(CN3CCCC3=O)c1)C2=O 23151821 ZBOCUXNLYVQLNH-NYHFZMIOSA-N 412.490 2.248 0 40 HEAB Cc1ccc(-c2nnn([C@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)n2)cc1 23870610 ONNJJETUZKGOHI-LLVKDONJSA-N 418.379 2.382 0 40 HEAB C[C@H](C1CC1)N(C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 24774627 DQBDBICYVJCFKF-QGZVFWFLSA-N 419.591 2.129 0 40 HEAB CCOC(=O)C(NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2)C(=O)OCC 24973468 MGZHZXWTOGMEMA-VOTSOKGWSA-N 411.838 2.126 0 40 HEAB O=C(CCn1nnc2ccccc2c1=O)N1CCC(c2nc3ccccc3[nH]2)CC1 31176221 YRLACEKPMIVRGA-UHFFFAOYSA-N 402.458 2.464 0 40 HEAB Cc1cccc(NC(=O)Cn2ncn3c(C)c(C(=O)NCC(C)C)c(C)c3c2=O)c1 33293048 WKMGBXRVXVJMDU-UHFFFAOYSA-N 409.490 2.446 0 40 HEAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OC(C)=O)c(OC)c3)C2=O)o1 34721393 UABURRRAPDBEID-ZSOIEALJSA-N 414.370 2.093 0 40 HEAB COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1-n1cnnn1 36358928 SVEAHPPTEMYNSN-UHFFFAOYSA-N 410.253 2.234 0 40 HEAB CCOc1ccc(-c2nc(C)c(C(=O)N3CCN(S(C)(=O)=O)CC3)s2)cc1 40079819 MQJGDOWUWVNTOU-UHFFFAOYSA-N 409.533 2.235 0 40 HEAB Cc1c(OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)ccc2c3c(c(=O)oc12)CCCC3 40266755 RAZCDHCGYMGKGA-CQSZACIVSA-N 419.499 2.005 0 40 HEAB CC(C)CN(C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)C1CCCCC1 58210348 HSEZBHCQJTYMBP-UHFFFAOYSA-N 421.563 2.238 0 40 HEAB CSc1ccc([C@H]2NC(=O)N(CC(=O)NC3CCCC3)C3=C2C(=O)OC3)cc1 71326814 PJINMBOJFOOWIT-GOSISDBHSA-N 401.488 2.345 0 40 HEAB O=C([C@@H]1CSc2nccc(=O)n2C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 90609910 MVKUAVLFMIJUID-ZDUSSCGKSA-N 424.448 2.333 0 40 HEAB CCOc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]32)cc1 100033085 BNZBTXCECMTAIU-QZTJIDSGSA-N 411.393 2.156 0 40 HEAB Cc1cc(O)n2nc([C@H]3CCCN(C(=O)CCN4Cc5ccccc5C4=O)C3)cc2n1 100138049 QXRUFDNORMIXQA-KRWDZBQOSA-N 419.485 2.495 0 40 HEAB Cc1ccc(OCCNC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)cc1C 225179139 BSIKQLZXDDBOGB-UHFFFAOYSA-N 408.495 2.399 0 40 HEAB COCCN1C[C@@]2(CCN(Cc3ccsc3)C2)Oc2ccccc2S1(=O)=O 306142602 XEHKVRCHMXEEOJ-IBGZPJMESA-N 408.545 2.422 0 40 HEAB O=C(c1cc(=O)c2ccccc2o1)N1CCC(n2nnc3ccsc3c2=O)CC1 390830521 LOMYRJGEKYFDER-UHFFFAOYSA-N 408.439 2.437 0 40 HEAB CCO/C([O])=C(/CCc1ccccc1)N/C(C)=C(\O)[N+]1=C(C(=O)O)CN(C)C1=O 1560407592 UNQYEMIMFVFTPT-LGMDPLHJSA-O 403.435 2.195 0 40 HEAB COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3noc4c3CCCC4)C2)n1 1888906700 SBJHBRQJIYHDCS-UHFFFAOYSA-N 406.442 2.483 0 40 HEAB CCCCC(=O)Nc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 2851531 BKFZHKZGVYUUTD-UHFFFAOYSA-N 403.504 2.435 0 40 HEAB Cc1cccc(C)c1NC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1cccs1 4569601 TXXFEPBFMUVHIC-OAHLLOKOSA-N 421.544 2.273 0 40 HEAB CC(=O)N[C@H](Cc1ccccc1)C(=O)NC1CCN(C(=O)NCc2ccccc2)CC1 4897645 AMLOZRKBNQGIPW-JOCHJYFZSA-N 422.529 2.224 0 40 HEAB Cc1cccc(C)c1NC(=O)C[S@](=O)CC(=O)NC[C@H]1OCCc2ccccc21 4906629 WXARLYQKBMWWBK-XBBWARJSSA-N 414.527 2.421 0 40 HEAB O=C(COc1ccc(Br)cc1F)NN1C(=O)NC2(CCCCC2)C1=O 7200640 OSWDCQXGOJMPFA-UHFFFAOYSA-N 414.231 2.253 0 40 HEAB CNC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 7564638 NWLLRXHIOWLRPI-UHFFFAOYSA-N 414.512 2.484 0 40 HEAB COc1ccccc1CNC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 8075112 NOSZSQMFIGQTPU-UHFFFAOYSA-N 403.504 2.220 0 40 HEAB C[C@H](NC(=O)Cn1c(=O)c(F)cn([C@@H]2CCCO2)c1=O)c1ccc2ccccc2c1 8313680 YOGCXDMIAFOWBE-XOBRGWDASA-N 411.433 2.489 0 40 HEAB Cc1ccccc1[C@H]1CC(c2ccccc2NS(C)(=O)=O)=NN1S(C)(=O)=O 9060579 CHGSOJJEWJMKGY-GOSISDBHSA-N 407.517 2.477 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@@H]1c1cccc(OC)c1 9354870 HAVMUTBUJTZUNH-XYSGSMRZSA-N 424.478 2.400 0 40 HEAB O=C(NCc1ccccc1)C1CCN(C(=O)Cn2cnc3sccc3c2=O)CC1 9979621 WNRWRDAHGLTIBK-UHFFFAOYSA-N 410.499 2.013 0 40 HEAB CC1CCN(C(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1 11435570 GKXNQYUGQXTBPI-MRXNPFEDSA-N 408.520 2.275 0 40 HEAB CC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)cc1 12029834 MHSHSPBXJHGYOA-SFHVURJKSA-N 421.496 2.102 0 40 HEAB COc1ccc(OC[C@H](O)CN(Cc2cccc(F)c2)[C@@H]2CCS(=O)(=O)C2)cc1 12321784 YBIFJVOZFCLFHN-RTBURBONSA-N 423.506 2.263 0 40 HEAB CCN(CC)C(=O)CN(C)C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 12697312 YKNXOYDEAXCMCE-UHFFFAOYSA-N 406.486 2.385 0 40 HEAB COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CCCN2CCOCC2)C3=O)cc1 12766324 VHJYTGRFHSYGJE-UHFFFAOYSA-N 423.469 2.266 0 40 HEAB CC(C)n1ncc2cc(NC(=O)[C@H](C)NS(=O)(=O)c3ccccc3F)cnc21 12819148 WXVREZAVXFXCKD-LBPRGKRZSA-N 405.455 2.457 0 40 HEAB C[C@@]12CCC(=O)N1[C@H](C(=O)Nc1nc3ccc(S(C)(=O)=O)cc3s1)CS2 12868511 ARBHWERDYQIEEW-MEDUHNTESA-N 411.530 2.092 0 40 HEAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc(=O)[nH]c2ccccc12 13004689 MZVSWKIQYPCUDT-UHFFFAOYSA-N 407.426 2.400 0 40 HEAB COc1ccc2c(C)c(CC(=O)N3CCN(CCc4ccccn4)CC3)c(=O)oc2c1 13692073 QBGUEBATNNSNLA-UHFFFAOYSA-N 421.497 2.434 0 40 HEAB C[C@H](C(=O)N1CCC(c2nc(-c3nccs3)cc(=O)[nH]2)CC1)N1CCCCC1 19078040 ZVUNRWYOAOXTIQ-CQSZACIVSA-N 401.536 2.474 0 40 HEAB Cc1nccn1CC1(O)CCN(C(=O)[C@]2(C)CC(c3ccc(F)cc3)=NO2)CC1 19287802 WZFGOXQPVAGRSY-FQEVSTJZSA-N 400.454 2.267 0 40 HEAB COc1ccccc1CNC(=O)c1cc([C@@H]2CCN(Cc3cn(C)nc3C)C2)n[nH]1 19707683 AUIGPGQQVACMCF-QGZVFWFLSA-N 408.506 2.380 0 40 HEAB Cc1nc(N2CCN(CCO)CC2)nc2c1C(=O)C[C@@H](c1cc(F)cc(F)c1)C2 20478100 CUHDQUYREQLXLO-HNNXBMFYSA-N 402.445 2.090 0 40 HEAB COc1ccc(-c2nn(CN3CCN(C)CC3)c(=S)n2C[C@@H]2CCCO2)cc1 22037072 NVDDDUBLQDIDPK-SFHVURJKSA-N 403.552 2.474 0 40 HEAB O=C(CCC(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1)c1cccs1 24149630 WWPQLIPVPRRODL-UHFFFAOYSA-N 410.499 2.292 0 40 HEAB CCc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)CC2=O)cc1 24745509 JHKPXCLXURDCOL-MRXNPFEDSA-N 422.437 2.359 0 40 HEAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2ncccn2)CC1 28645625 WRHWSPNNSWFECS-KRWDZBQOSA-N 401.898 2.233 0 40 HEAB CN(C)S(=O)(=O)c1cccc(C(=O)NCCCN2CCc3ccccc3C2)c1 32398812 JJURZZYGWYPYIX-UHFFFAOYSA-N 401.532 2.115 0 40 HEAB O=S(=O)(c1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1)N1CCCC1 32809632 WDVMIGKHSCJJLG-UHFFFAOYSA-N 408.501 2.059 0 40 HEAB COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)C[C@@H]2OC(=O)c3ccccc32)cc1 32981966 MTGXHAQCKFMTIH-UGSOOPFHSA-N 418.471 2.240 0 40 HEAB Cn1cnc2c1c(=O)n(CCCSCc1nc3ccccc3s1)c(=O)n2C 40067176 ROOKTYYQDCZEPE-UHFFFAOYSA-N 401.517 2.367 0 40 HEAB COC(=O)C[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1ccccc1 40070076 NNWXORBBLOJMBS-DOTOQJQBSA-N 410.426 2.189 0 40 HEAB O=C(NCc1ccnc(N2CCOCC2)c1)c1ccc(NC(=O)c2ccccn2)cc1 40116007 AIYFOHAVCSHLOB-UHFFFAOYSA-N 417.469 2.496 0 40 HEAB CCOC(=O)c1ccc(NC(=O)Cn2nc3c4cccc(C)c4ncn3c2=O)cc1 44166005 JMSTXLPMQVGHTI-UHFFFAOYSA-N 405.414 2.168 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](C)c1cccc(S(N)(=O)=O)c1)CC2 54090158 PYAGROHZUFMXPU-ZDUSSCGKSA-N 419.503 2.180 0 40 HEAB Cc1ccc(N2C(=O)CN(Cc3ccc(F)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1C 57738332 WKCDCQPVAGQTEN-WOJBJXKFSA-N 402.491 2.457 0 40 HEAB COC(=O)c1ccc2c(=O)n(N)c(SCc3ccc(N4CCCC4=O)cc3)nc2c1 71768709 TZTXWAHYBYUTDV-UHFFFAOYSA-N 424.482 2.316 0 40 HEAB CCN1CCN(C(=O)[C@H](C)N(C)CC2CCN(C(=O)Nc3ccccc3)CC2)CC1 95448083 LYDHVHRODJSGNP-IBGZPJMESA-N 415.582 2.415 0 40 HEAB O=C(NCC1CCOCC1)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1 95476583 XKPHAXFCFXXGTM-GFCCVEGCSA-N 421.295 2.221 0 40 HEAB Cn1cc([C@H](O)CNC(=O)C(=O)Nc2cccc(N3CCCC3=O)c2)c2ccccc21 96096552 VZYSSVSMYROIGB-HXUWFJFHSA-N 420.469 2.093 0 40 HEAB O=C(C[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)Nc1n[nH]c(CCC2CCCC2)n1 96118711 PEPSUXRASFFMSN-KRWDZBQOSA-N 424.505 2.419 0 40 HEAB CCc1ccc(N2C(=O)CN(Cc3ccccc3F)[C@H]3CS(=O)(=O)C[C@H]32)cc1 96355818 XIABNLLFTSGEHQ-VQTJNVASSA-N 402.491 2.403 0 40 HEAB C[C@@H](C(=O)OCC(=O)Nc1ccccc1OC(F)F)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 102141823 KHPONAHKIUXRND-RWMBFGLXSA-N 422.384 2.109 0 40 HEAB CN(CCCNC(=O)[C@@H]1CCN(S(C)(=O)=O)c2ccccc2O1)c1ccccc1 222750559 MXHNNWYUBTVUFR-FQEVSTJZSA-N 417.531 2.246 0 40 HEAB COc1ccccc1OCCNC(=O)[C@@H](C)N(c1ccc(C)cc1)S(C)(=O)=O 223888836 WOFZAYBUBMXFGD-MRXNPFEDSA-N 406.504 2.353 0 40 HEAB CCS(=O)(=O)N(CC(=O)NCCOc1ccccc1C)c1ccc2c(c1)OCO2 224160266 KECFIGVSQQCQTH-UHFFFAOYSA-N 420.487 2.075 0 40 HEAB COc1ccc(CCN(CC(=O)O)C(=O)c2ccc(OC)c(OC)c2)cc1OC 225317383 HNFMSSLQOYLHIN-UHFFFAOYSA-N 403.431 2.491 0 40 HEAB CCCSc1nnc(NC(=O)CN(c2ccccc2OC)S(C)(=O)=O)s1 225664063 XIFWERYEDNPBFE-UHFFFAOYSA-N 416.550 2.454 0 40 HEAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCO[C@H](c2ccc(Nc3ccccn3)cn2)C1 257254079 KBMGIHAOJLSKBW-KRWDZBQOSA-N 414.491 2.322 0 40 HEAB COCCN1CCC[C@@]2(CN(C(=O)COc3ccc(F)cc3)CC(F)(F)C2)C1=O 306143267 XXLLDRVEKIBOIN-LJQANCHMSA-N 414.424 2.327 0 40 HEAB Cc1cccc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)N3CCOCC3)cc2)c1 408596239 RUXQOEOKTNXABH-MRXNPFEDSA-N 404.488 2.422 0 40 HEAB COc1cc([C@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1ccc(F)cc1 409377708 JBASVDPBDPZSQF-OAHLLOKOSA-N 411.393 2.028 0 40 HEAB O=C(Cc1ccccc1)N1CC[C@](O)(CN2CCC(c3ccccc3)CC2)[C@@H](O)C1 585285750 SKTYIYLSASIYEU-ZCYQVOJMSA-N 408.542 2.433 0 40 HEAB CC(=O)NCC(=O)N1CCC[C@@H]1C(=O)NC[C@@H](C)c1c(Cl)cccc1Cl 590674965 FPIXPSBFWODFFY-IAQYHMDHSA-N 400.306 2.340 0 40 HEAB Cc1cc(C(=O)NCc2noc([C@@H]3CCC(=O)N3Cc3ccccc3F)n2)n(C)n1 1775964176 VNVMRFYKCXXYHP-HNNXBMFYSA-N 412.425 2.044 0 40 HEAB biogenic,in-vitro CCNC(=O)CSc1nnc2n(Cc3ccccc3OC)c(=O)c3ccccc3n12 2623032 MEHKFRNYXMZJRN-UHFFFAOYSA-N 423.498 2.329 0 40 HEAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)Nc1ccc(Cl)cn1 2639190 GDOIWXMRSUFGMR-LLVKDONJSA-N 411.867 2.169 0 40 HEAB O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)NC[C@H]1CCCO1 2719687 DEOJHCDSGPVSBY-CQSZACIVSA-N 403.529 2.268 0 40 HEAB Cc1ccccc1[C@H]1C2=C(COC2=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 4496013 PDROJLDQOMWCRO-KRWDZBQOSA-N 401.422 2.262 0 40 HEAB COc1cc(OC)cc(C(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)c1 4505863 KJUOEJQXEXXCCM-UHFFFAOYSA-N 402.422 2.349 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NC2CCCC2)cc1 4554120 WAALOZBLDCSXRC-SFHVURJKSA-N 421.563 2.103 0 40 HEAB COc1ccccc1CN(C)C(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O 5167794 YYZILADYUXGPCW-HSZRJFAPSA-N 407.470 2.437 0 40 HEAB CCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OCC)[C@]12C(=O)Nc1ccccc12 5575417 VZSWQAASCLFTFS-NRFANRHFSA-N 400.431 2.257 0 40 HEAB Cc1noc(C)c1COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 5938619 SJSUJENPLLAVBJ-VMPITWQZSA-N 406.460 2.069 0 40 HEAB CCOC(=O)NC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1 7372836 UQRRTNSPSUPRQU-UHFFFAOYSA-N 401.510 2.011 0 40 HEAB CC(C)(C)c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NC(=O)NCc4ccccc4)CO[C@H]23)n1 8297243 GWBKUSIMMDMBGF-RNIPGJKVSA-N 411.506 2.220 0 40 HEAB biogenic,in-vitro Cc1ccc(-n2nc(C)cc2NC(=O)COC(=O)CNC(=O)c2cccs2)cc1 8539297 DUHUTARGNDPXCM-UHFFFAOYSA-N 412.471 2.462 0 40 HEAB COc1ccc(-c2noc(COC(=O)c3ccc(C)c(S(N)(=O)=O)c3)n2)cc1 8547797 SGDJBEYFEZGPHY-UHFFFAOYSA-N 403.416 2.058 0 40 HEAB Cc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1CC(=O)N1CCOC1=O 8747253 JKRAAVUESUILAB-SFHVURJKSA-N 422.441 2.130 0 40 HEAB O=C(Nc1nnc(SCCC2OCCO2)s1)[C@@H]1CC(=O)N(c2ccccc2)C1 8904002 UVIPVPPAEXOZEQ-GFCCVEGCSA-N 420.516 2.385 0 40 HEAB COc1ccc(NC(=O)c2cn(C)c3c(=O)n(-c4ccc(F)cc4)c(=O)[nH]c23)cc1 9820354 QODZYAZKAVEIAV-UHFFFAOYSA-N 408.389 2.418 0 40 HEAB COc1ccc(S(=O)(=O)Nc2cccc(-c3nnnn3C3CC3)c2)cc1OC 10657330 YOUVJVLJNYBIDR-UHFFFAOYSA-N 401.448 2.493 0 40 HEAB O=S(=O)(NC1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1)c1cccs1 10680602 WLQOLACINGPZFS-UHFFFAOYSA-N 422.500 2.158 0 40 HEAB COc1ccc(CC[C@]2(C)NC(=O)N(Cc3cc(=O)n4ccccc4n3)C2=O)cc1 11517601 DXEUVNGMDOOXQM-QFIPXVFZSA-N 406.442 2.146 0 40 HEAB Cc1nn(C)cc1CN1C(=O)c2cccc(N3CCN(C(=O)C(C)(C)C)CC3)c2C1=O 12036025 CGSHQQHFAWBZHY-UHFFFAOYSA-N 423.517 2.219 0 40 HEAB Cc1c(Cl)cccc1NC(=O)CNC(=O)CNC(=O)NCc1ccc(F)cc1 12736564 RDYMNIDLUIECBO-UHFFFAOYSA-N 406.845 2.342 0 40 HEAB O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)c1ccc2c(c1)OCO2 13964112 RPOQCGIGBRFPOU-UHFFFAOYSA-N 421.434 2.280 0 40 HEAB O=C(C[C@H]1CSc2nc3c(c(=O)n21)CCC3)N1CCN(Cc2ccccc2)CC1 17179093 GSQQHDGPNZIURK-KRWDZBQOSA-N 410.543 2.113 0 40 HEAB O=C(Cn1cccc(C(=O)NC2CCCC2)c1=O)Nc1cccc(-n2cccn2)c1 19746389 VMDGEZDODOHKOY-UHFFFAOYSA-N 405.458 2.345 0 40 HEAB COc1cccc(CCCNC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)c1 20244466 VULNQMZVBMPTPZ-UHFFFAOYSA-N 405.520 2.300 0 40 HEAB CCN1CCC[C@@H]1CNC(=O)c1c(OC)ccc(I)c1O 22061336 CANPFCFJURGKAX-SNVBAGLBSA-N 404.248 2.220 0 40 HEAB in-man Cc1ccc([C@@H](CNC(=O)C(=O)N[C@@H](C)c2ccccc2)N2CCN(C)CC2)cc1 22582891 LOYNHUJRJWPOHC-SIKLNZKXSA-N 408.546 2.277 0 40 HEAB O=S(=O)(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1cc(F)ccc1F 23977797 WNFFWAJSQYNZFB-QGZVFWFLSA-N 400.422 2.456 0 40 HEAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N(C)C)cc2C)c(OC)c1 28207490 JDKOUCLYFOMSIU-UHFFFAOYSA-N 408.476 2.280 0 40 HEAB O=C(Nc1ccc(-n2cncn2)cc1)c1ccc(=O)n(CCOc2ccccc2)n1 29856284 KRCUIZHLZQTGNS-UHFFFAOYSA-N 402.414 2.155 0 40 HEAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](CCSC)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 35375183 NVVBORDBMCXQLB-AYQNDCLTSA-N 405.495 2.098 0 40 HEAB C[C@H](Sc1nc2cc(Cl)ccc2n1C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 48354947 DCXQCWSIJIUUFL-JQWIXIFHSA-N 401.941 2.353 0 40 HEAB CNS(=O)(=O)c1cccc(NC(=O)N[C@H](CN2CCCC2=O)c2ccccc2)c1 48368896 GOZUUSPHADMKEH-GOSISDBHSA-N 416.503 2.080 0 40 HEAB C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1 56017852 YWHKJKJSKUDYBV-CRAIPNDOSA-N 400.500 2.387 0 40 HEAB C[C@H]1C[C@@H](C)CN(C[C@@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)C1 72272385 YCABGISCFZPBPO-QIYLELGZSA-N 417.550 2.241 0 40 HEAB COc1ccc(C[C@H](CO)CNC(=O)Nc2nncc(-c3ccccc3)n2)cc1O 72304711 UWEAEQZYASPMDP-HNNXBMFYSA-N 409.446 2.226 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3[C@@H](CCC[C@]3(O)c3cccnc3)C2)cc1 72342974 CRZSZIYXBOGNHY-DQLDELGASA-N 415.515 2.348 0 40 HEAB Cc1nc2nc([C@H]3CCCN(C(=O)Cn4ccnc4)C3)cc(C(F)(F)F)c2c(=O)[nH]1 72350876 PKKBMALKECJHCW-LBPRGKRZSA-N 420.395 2.248 0 40 HEAB Cc1nc(=O)c2cccnc2n1C1=CCN(C(=O)c2ccc(Cn3cccn3)o2)CC1 72396447 PCDPXNDRNSKZPW-UHFFFAOYSA-N 416.441 2.325 0 40 HEAB O=C(C[C@@H](CN1CCN(c2ccc(F)cc2)CC1)C(=O)O)Nc1ccccc1O 72403932 YVIVLYODTRGRCC-HNNXBMFYSA-N 401.438 2.383 0 40 HEAB COc1cc([C@@H]2c3cc4c(cc3O[C@H](NCCO)[C@@H]2C)OCO4)cc(OC)c1O 73330532 PLYMCEKNTUNNOM-GGBNCZTISA-N 403.431 2.207 0 40 HEAB O=C(c1cc(=O)c2ccccc2o1)N1CCN(C(=O)c2cnn3ccccc23)CC1 77101284 HQECHLDFYXBVGC-UHFFFAOYSA-N 402.410 2.039 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 84672165 BWCPGWRDUCWIIR-SVAOPTDJSA-N 406.519 2.432 0 40 HEAB COCCCOc1cccc(CNC(=O)c2ccc(S(=O)(=O)N(C)OC)cc2)c1 97020891 QIJLXUBAPNOSDJ-UHFFFAOYSA-N 422.503 2.214 0 40 HEAB COC(=O)Cn1/c(=N/C(=O)COc2ccccc2)sc2cc3c(cc21)OCCO3 101035412 ZJMNJUHOKFEANB-MRCUWXFGSA-N 414.439 2.153 0 40 HEAB CC[C@@H](C(=O)NCCN(C)c1ccccc1)N(c1cccc(OC)c1)S(C)(=O)=O 220629147 IFRYPXPYGVAMTC-FQEVSTJZSA-N 419.547 2.492 0 40 HEAB COC(=O)c1ccc(CS(=O)(=O)NCc2nc(-c3cccc(OC)c3)no2)cc1 223657609 NDYXUOFGKRQZBB-UHFFFAOYSA-N 417.443 2.151 0 40 HEAB Cc1cc(N2CCOCC2)nc(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1 224184122 KIUZSCRSHSXHFQ-UHFFFAOYSA-N 416.425 2.119 0 40 HEAB Cc1nc([C@]2(C)CCCN(C(=O)c3n[nH]c4ccccc34)C2)nc2c1CC(=O)N2C 257299415 RPZVJVUCNLFFJZ-JOCHJYFZSA-N 404.474 2.374 0 40 HEAB C[C@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NC[C@H]2CCCO2)n1 260723364 XXDZWDRFTQGWGM-JKSUJKDBSA-N 420.583 2.157 0 40 HEAB COc1cccc(CC(=O)N2CC[C@]3(COCC[C@@H]3NC(=O)N3CCCC3)C2)c1 306138099 RPBYBXVWDNKFMP-SIKLNZKXSA-N 401.507 2.051 0 40 HEAB CN1C[C@@H](C(=O)NCc2ccc(F)cc2)OC2(CCN(C(=O)c3ccco3)CC2)C1 306144660 ZLKATQAKCHGKLR-IBGZPJMESA-N 415.465 2.041 0 40 HEAB CCCNC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)OCC)cc2)C1=O 409211779 MZNKNFODBKPKAY-GDNBJRDFSA-N 406.460 2.191 0 40 HEAB CCn1c(O)nc2ccc(C(=O)NCc3ccc(C(=O)N4CCN(C)CC4)cc3)cc21 1624563362 VRNYHBNBZGDMOY-UHFFFAOYSA-N 421.501 2.079 0 40 HEAB COc1ccc(-c2ncnc(N3CCN(S(=O)(=O)CC(C)C)CC3)c2F)cc1 1775972504 ILVOJILTBCOOPF-UHFFFAOYSA-N 408.499 2.399 0 40 HEAB CC(C)n1cnc(S(=O)(=O)N2CC(n3nc(-c4cccc(F)c4)ccc3=O)C2)c1 1775973789 FRUWHHLANLCJDR-UHFFFAOYSA-N 417.466 2.072 0 40 HEAB Cn1cnnc1SCC(=O)Nc1ccc2nc(SCC(=O)N3CC3)sc2c1 2419846 MRPIPDODNXLFJX-UHFFFAOYSA-N 420.545 2.090 0 40 HEAB Cc1ccc(Cn2c(=O)c3c(nc4n3CCN4Cc3ccccc3)n(C)c2=O)cc1 3015558 ZTLNWOBBDJJKRC-UHFFFAOYSA-N 401.470 2.274 0 40 HEAB O=C(COC(=O)c1cc2ccccc2oc1=O)NC(=O)Nc1ccc2c(c1)OCCO2 3335832 HAZOTRCEZVXYOA-UHFFFAOYSA-N 424.365 2.069 0 40 HEAB Cc1cc(C)n2nc(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)nc2n1 3367179 UACGWEUDQWXNQM-UHFFFAOYSA-N 402.505 2.121 0 40 HEAB CN(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1 3607507 SMJYWIYLSCWFPL-UHFFFAOYSA-N 407.923 2.309 0 40 HEAB CC[C@@H]1CCCCN1C(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 4272233 BNMSWOKRJIGYDH-QGZVFWFLSA-N 411.502 2.474 0 40 HEAB Cc1c(NC(=O)C[C@H](NCc2ccccc2)C(=O)O)c(=O)n(-c2ccccc2)n1C 5258943 FGWWWTIKOXLQJU-SFHVURJKSA-N 408.458 2.056 0 40 HEAB COc1ccc(CCNC(=O)Cn2nc(-c3cc(OC)ccc3OC)ccc2=O)cc1 5409627 IODOUMRSVGVQQK-UHFFFAOYSA-N 423.469 2.295 0 40 HEAB CC1(C)CCc2c(cc(OCC(=O)NCCC(=O)O)c3c4c(c(=O)oc23)CCC4)O1 6624084 NDSPHTHXHQWVAZ-UHFFFAOYSA-N 415.442 2.355 0 40 HEAB biogenic C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 7007838 YVWIKFMSKNSJDV-BBRMVZONSA-N 416.927 2.199 0 40 HEAB Cc1ccc(N2C(=O)N(CC(=O)NC[C@H]3COc4ccccc4O3)C(=O)[C@@H]2C)cc1 7018937 LXHSEURTOIDPMR-RDJZCZTQSA-N 409.442 2.108 0 40 HEAB C[C@H]1CCc2ccccc2N1CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 7989416 WZEZJQYSMPAHIS-SFHVURJKSA-N 413.543 2.361 0 40 HEAB COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)NCCCn2ccnc2)cc1OC 9075371 BPUFSKCOQYXASX-GHRIWEEISA-N 424.457 2.471 0 40 HEAB O=C1COc2ccc(C3=Nn4c(nnc4[C@H]4COc5ccccc5O4)SC3)cc2N1 9169659 GTDGMPJFBWCADB-QGZVFWFLSA-N 421.438 2.480 0 40 HEAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O 9501314 ROXNVFSPSIHFNR-JOCHJYFZSA-N 421.409 2.245 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@@H](c2cccc(OC)c2)n2nnnc2N1 10231865 XJUAZHNYYRSRHF-GOSISDBHSA-N 421.413 2.015 0 40 HEAB COCCNc1oc2c(c1-c1ccc(Br)cc1)c(=O)n(C)c(=O)n2C 11615598 CYQYYDYIGSPQAZ-UHFFFAOYSA-N 408.252 2.318 0 40 HEAB Cc1ccc2c(c1)cc(C)c1nn(CC(=O)NC[C@@H]3COc4ccccc4O3)c(=O)n12 12182008 BACSDQBQROWDHG-QGZVFWFLSA-N 418.453 2.222 0 40 HEAB CCCn1c(NC(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)nc2ccccc21 12550399 UZBYNRLNUXVBBD-UHFFFAOYSA-N 417.469 2.457 0 40 HEAB COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)c(OC)c1 12733060 WDSKKELSPWUEIN-UHFFFAOYSA-N 407.444 2.278 0 40 HEAB C[C@@H]1CCCC[C@@H]1NC(=O)CNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13235201 IYARUPHWSPUIMO-SKDZVZGDSA-N 400.479 2.158 0 40 HEAB O=C1CN(C(=O)COc2ccc3cc(-c4cc(F)cc(F)c4)c(=O)oc3c2)CCN1 13728808 RSHFCDOWJDZYTB-UHFFFAOYSA-N 414.364 2.075 0 40 HEAB CC(C)[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15969562 NRMUVLTVWIKAPL-AZXNSQLWSA-N 403.482 2.306 0 40 HEAB biogenic c1ccc(CN2CCc3nc(N4CCCC4)nc(N4CCn5cnnc5C4)c3C2)cc1 19372328 MLQADPZIWYJXFF-UHFFFAOYSA-N 416.533 2.247 0 40 HEAB O=C(CN1CCOCC1)N1CC[C@@H](c2ccc3c(NCc4ccccc4)n[nH]c3n2)C1 19704982 MAWNZEUUHRDZJH-GOSISDBHSA-N 420.517 2.218 0 40 HEAB CCN1CCN(C2=NC(=O)C[C@@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)N2)CC1 21122887 CGIAPHYIDRJREW-FQEVSTJZSA-N 421.501 2.299 0 40 HEAB CC(C)NS(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2ccc(Cl)cc2)cc1 22228869 MTVJLBZBTLJRLF-UHFFFAOYSA-N 423.922 2.324 0 40 HEAB O=C(C[C@@H](NCCCN1CCOCC1)C(=O)O)Nc1cccc(Cl)c1Cl 24334479 CSSXJTOCBCPCDG-CQSZACIVSA-N 404.294 2.087 0 40 HEAB CCn1nnc2cc(C(=O)Nc3ccc(N4CCOCC4)cc3C(=O)OC)ccc21 25187517 ZZAQUCRMZHUAIJ-UHFFFAOYSA-N 409.446 2.327 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc3c(c2)OCCO3)Oc2ccccc21 26112632 XJDQUFLEIICWIM-GOSISDBHSA-N 404.444 2.014 0 40 HEAB Cc1nc(NC(=O)COc2ccc(-n3cnnn3)cc2)sc1C(=O)OCC(C)C 27913073 YXSPVKCEPMECGZ-UHFFFAOYSA-N 416.463 2.258 0 40 HEAB Cc1ccc(SCCNC(=O)c2nccnc2C(=O)N2CCOCC2)cc1C 32926119 JWPOOFAEXWCPBO-UHFFFAOYSA-N 400.504 2.088 0 40 HEAB O=CN1CCN([C@@H](C(=O)O)c2cn(Cc3ccccc3)c3cc(C(=O)O)ccc23)CC1 36365097 UZLSUEPIASZWJX-OAQYLSRUSA-N 421.453 2.288 0 40 HEAB CCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1Cc2ccccc2CN1 36543714 GJKYLCLYBYJDCE-FGZHOGPDSA-N 404.514 2.436 0 40 HEAB biogenic CC(=O)Nc1ccc(S(=O)(=O)NCCCN2CCO[C@H](c3ccccc3)C2)cc1 36700202 OKQKSDBSQOCSBP-NRFANRHFSA-N 417.531 2.387 0 40 HEAB CC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[nH]c(=O)c32)cc1 40388793 JXCGBPKYSFDESV-WBMJQRKESA-N 423.473 2.273 0 40 HEAB Cc1nnnn1-c1cccc(NC(=O)[C@@H]2CCCN(C(=O)Cc3ccccc3)C2)c1 41985984 CJEKIMXDZCPJKS-GOSISDBHSA-N 404.474 2.391 0 40 HEAB O=C(CN1CCc2[nH]c3ccc(F)cc3c(=O)c2C1)NCc1ccc2c(c1)OCO2 48986059 RQSASAJDLHLFLS-UHFFFAOYSA-N 409.417 2.070 0 40 HEAB CCCn1c(=O)c2ccccc2n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1=O 57477555 UGCUSHILUXHUJL-UHFFFAOYSA-N 424.476 2.061 0 40 HEAB COc1ccc2nc(NC(=O)Cn3nc(N4CCSCC4)ccc3=O)sc2c1 71283172 HTDSLZIVCLUKOE-UHFFFAOYSA-N 417.516 2.054 0 40 HEAB O=C(C[C@@H]1NC(=O)c2ccccc2N=C1O)NCCCCCc1nnc2ccccn12 95472643 PRSBVWIVVOALMF-KRWDZBQOSA-N 420.473 2.349 0 40 HEAB COc1ccc(CNC(=O)c2nc3c(s2)CCN(C(=O)c2ccncn2)CC3)cc1 96264749 OTOYKUQYNPLENL-UHFFFAOYSA-N 423.498 2.113 0 40 HEAB COc1cc2c(cc1OC)[C@]13CCN4CC5=CCO[C@@H](CC(=O)O)[C@H]([C@@H]1N2)[C@H]5C[C@@H]43 100136547 RJTMEFDVTNQHTN-GSWZJCEQSA-N 412.486 2.260 0 40 HEAB in-vitro Cc1noc(C)c1CC(=O)Nc1nc(C(=O)NCc2cccnc2N2CCCC2)co1 211073282 LKAVDMDRVOHNFJ-UHFFFAOYSA-N 424.461 2.386 0 40 HEAB COc1ccccc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224280235 NLEAWDXNWIARSS-UHFFFAOYSA-N 404.488 2.289 0 40 HEAB Cc1cccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 224478190 NABNNHGBLIOHFG-GOSISDBHSA-N 424.906 2.371 0 40 HEAB CCCCOc1ccc(C(=O)N2CCCN(S(=O)(=O)c3cn(C)cn3)CC2)cc1 238874897 NUKLEGUWBHLFEZ-UHFFFAOYSA-N 420.535 2.136 0 40 HEAB O=C(O)[C@]1(CO)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1 242498708 HPMRDBQAMUUMCI-BFYDXBDKSA-N 411.273 2.452 0 40 HEAB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Br)cc3)[C@]2(N)C(=O)O)cc1 242649241 RYCVXSMFKBBOER-ZMSDIMECSA-N 410.289 2.479 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N(C)C(=O)c2cnc(C)cn2)CC1 257246124 ISOKLELUCLDAIT-QNWVGRARSA-N 410.518 2.235 0 40 HEAB COc1cccc(-c2cncc([C@H]3CN(CC(=O)Nc4cc(C)on4)CCO3)n2)c1 257246195 ISZVASRWFMPNIU-LJQANCHMSA-N 409.446 2.461 0 40 HEAB COc1ccc(NC(=O)[C@]23C[C@H]2CN(Cc2ccccc2)S3(=O)=O)cc1OC 260826485 BOWMRNMQHJAILH-YWZLYKJASA-N 402.472 2.247 0 40 HEAB Cc1ccc(C(=O)NC[C@H]2CC[C@]3(COCCN(Cc4cnc(C)nc4)C3)O2)cc1 306126414 DUXHJIZMVLRIJA-GGAORHGYSA-N 410.518 2.273 0 40 HEAB Cc1cccc(CN2CC[C@]3(C2)Cn2c(nn(CC4CCCCC4)c(=O)c2=O)CO3)c1 306140488 UUVNDVYLHYWSQU-DEOSSOPVSA-N 424.545 2.469 0 40 HEAB CCc1cccc(CC)c1NC(=O)COC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408654405 GOHCABFAYPXZQF-XAMWDVODSA-N 410.470 2.100 0 40 HEAB O=C(CN1C(=O)S/C(=C/c2cccnc2)C1=O)N1CCN(c2ccccc2)CC1 409197308 BASKRZQQZCSNSZ-QGOAFFKASA-N 408.483 2.467 0 40 HEAB O=C(NCC1(c2ccc(Br)cc2)CCOCC1)[C@@H]1CCS(=O)(=O)C1 507009123 ZJKKQUINZFNANL-CYBMUJFWSA-N 416.337 2.048 0 40 HEAB COc1cc(C(=O)N2CCC(n3cnc4ncccc4c3=O)CC2)cc(OC)c1OC 575615828 GNFHAPQGOWHXGO-UHFFFAOYSA-N 424.457 2.295 0 40 HEAB COc1ccc(CN(C)[C@@H]2CN(Cc3ccc(OCCCO)cc3)C[C@H]2O)cc1 585269865 NOYLHONYTJJCDQ-DHIUTWEWSA-N 400.519 2.134 0 40 HEAB CC[C@H]1Oc2cc([C@H](C)NC(=O)NCc3ccc(CC(N)=O)cc3)ccc2NC1=O 642684932 GRSLSLUZXPVBMT-SCLBCKFNSA-N 410.474 2.384 0 40 HEAB O=c1ccc(-c2cccc(F)c2)nn1C1CN(S(=O)(=O)CCc2ccccc2)C1 1775973447 CHPBJLXHDBYOHZ-UHFFFAOYSA-N 413.474 2.479 0 40 HEAB Cc1nnc2ccc(N3CCCN(C(=O)c4ccc(Br)o4)CC3)nn12 1775986141 XJEFIDCJHKQSJC-UHFFFAOYSA-N 405.256 2.141 0 40 HEAB Cc1nc2ccc(CCC(=O)NC[C@]3(O)CCCN(c4ccc(F)cn4)C3)cc2[nH]1 2037880142 HQXYHCOIKUKMAC-JOCHJYFZSA-N 411.481 2.486 0 40 HEAB COc1ccc(CNC(=O)CSc2nnnn2-c2cc(OC)cc(OC)c2)cc1 932312 UTEAOHIDKGHIHV-UHFFFAOYSA-N 415.475 2.097 0 40 HEAB CCCCc1ccc(NC(=O)Cn2c(=O)c(N3CCCCC3)c(N)n(C)c2=O)cc1 2660145 LTHCPRLXDBDSQI-UHFFFAOYSA-N 413.522 2.101 0 40 HEAB CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1ccc(C(C)(C)C)cc1 3584472 ALLDXPRGEDUPCO-UHFFFAOYSA-N 417.575 2.422 0 40 HEAB CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O 3831168 GPXLMGHLHQJAGZ-GPMSIDNRSA-N 414.483 2.484 0 40 HEAB biogenic,in-vitro COCCn1c(=O)c2c(nc3n(-c4ccccc4Cl)c(C)c(C)n23)n(C)c1=O 4386494 NDCOZIWOUXMUJA-UHFFFAOYSA-N 401.854 2.055 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 5481107 IABSYWJWIJHHAI-OEVSOZFUSA-N 404.503 2.352 0 40 HEAB CC(=O)O[C@@H]1C[C@@]2(C)[C@H](C[C@@H](C)[C@]2(O)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]21 5528247 OOZLNSVJBRRYGS-YVLHREHFSA-N 416.514 2.374 0 40 HEAB COc1cc(C(C)=O)ccc1OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 7142735 GTWOFGPHJBNUPP-KRWDZBQOSA-N 409.504 2.235 0 40 HEAB O=C(CSc1nnnn1C1CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 8161864 DBLCEMJLLMLZAM-UHFFFAOYSA-N 412.441 2.468 0 40 HEAB CCN(C[C@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)N(C)OC)c1 8345619 FMMBKOCPAZOFES-INIZCTEOSA-N 420.487 2.171 0 40 HEAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1ccc2c(c1)OCCCO2 9691398 AYNZOEPARAYTNJ-QFIPXVFZSA-N 423.425 2.016 0 40 HEAB COCCNC(=O)C[C@H]1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21 11613399 DVIKPMHTLQDKFQ-ZDUSSCGKSA-N 419.894 2.035 0 40 HEAB Cc1ccccc1COc1ccc(N2CCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1 11692407 GZPUJSSWRKKOBO-UHFFFAOYSA-N 417.469 2.473 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c(Br)c1 12526146 JFFLLVMEXROJRK-UHFFFAOYSA-N 405.295 2.206 0 40 HEAB Cc1ccc(N2C(=O)N(CC(=O)NCc3nc4ccccc4n3C)C(=O)[C@H]2C)cc1 12580976 DTSVKXKINXUZFU-OAHLLOKOSA-N 405.458 2.355 0 40 HEAB CN(Cn1nc(-c2ccc(Br)cc2)[nH]c1=S)[C@H]1CCS(=O)(=O)C1 12772236 QQXMLVVWTYJSJU-LBPRGKRZSA-N 417.354 2.447 0 40 HEAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)C1=O 12803274 MTTWAPHCMFITPA-JOCHJYFZSA-N 423.425 2.414 0 40 HEAB Cc1cc(=O)oc2c(C)c(OCC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)ccc12 13056736 ATUOTXDPZBEIPY-INIZCTEOSA-N 421.515 2.460 0 40 HEAB COc1ccc(CCNC(=O)c2cc(N(C)S(C)(=O)=O)ccc2OC)cc1OC 13582789 NUPMQAJGXNODSP-UHFFFAOYSA-N 422.503 2.081 0 40 HEAB Cc1cc(C(=O)NCCCN2CCOCC2)ccc1NS(=O)(=O)c1ccccc1 13683087 GZGZPFMEAABGPT-UHFFFAOYSA-N 417.531 2.248 0 40 HEAB COc1cc(CN(C)C(=O)CC[C@H]2NC(=O)NC2=O)ccc1OCc1ccccc1 13986204 LECNNMWKSYPPNC-QGZVFWFLSA-N 411.458 2.221 0 40 HEAB CC(=O)CCc1ccc(OC[C@@H](O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 15235507 VXHOUGRVHUBZER-TUAABQIMSA-N 402.491 2.449 0 40 HEAB Cc1ccc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)N3CCOCC3)cc2)cc1 16293245 WTEVOJGGNSPMFP-MRXNPFEDSA-N 404.488 2.422 0 40 HEAB CCSc1nnc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)s1 16694421 LIFOBNOSQLOZOD-JTQLQIEISA-N 417.538 2.047 0 40 HEAB Cc1cccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCOCC3)c(=O)[nH]c12 19236478 CJSWDHBPLFCRMI-NRFANRHFSA-N 416.485 2.293 0 40 HEAB Cc1nc(=O)c2nnn(C[C@H]3CCCN3C(=O)c3cccc(C(F)(F)F)c3)c2[nH]1 19286504 KDSWPJHUZVNARD-CYBMUJFWSA-N 406.368 2.147 0 40 HEAB COc1cccc(CN2C(=O)CCc3c(C)nc(CN(C)C(=O)[C@@H]4CCCO4)nc32)c1 19698670 ASHNUNSPLZKTKZ-IBGZPJMESA-N 424.501 2.410 0 40 HEAB Cc1cc(C(F)F)n2ncc(C(=O)NC[C@H](c3cccnc3)N3CCOCC3)c2n1 19714908 JYWBWIOOSVTMLE-QGZVFWFLSA-N 416.432 2.174 0 40 HEAB Cc1cccnc1CNC(=O)c1ccc(=O)n(CC(=O)N2CCc3ccccc32)c1 19751131 ISUYUZSRFQCCSW-UHFFFAOYSA-N 402.454 2.071 0 40 HEAB COc1cccc(N(CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)S(C)(=O)=O)c1 20044293 LSOXGYVCWKPJLM-CQSZACIVSA-N 422.503 2.356 0 40 HEAB O=C(Nc1ccccc1C(=O)N1CCSCC1)c1cc(F)ccc1-n1cnnn1 20715091 QECRDJDXQSFHMA-UHFFFAOYSA-N 412.450 2.243 0 40 HEAB O=C(C1CC1)N1CCN(C(=O)[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)CC1 20738881 QGLPXVPZCUXATC-CQSZACIVSA-N 409.408 2.139 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)c2cc(NC(C)=O)cc(NC(C)=O)c2)n1 21488001 VXLLVVMBYCHJEE-UHFFFAOYSA-N 404.448 2.418 0 40 HEAB CCOC(=O)C1=C(CN(C)Cc2c(C)nn(-c3ccccc3)c2C)NC(=O)N[C@@H]1C 22130632 XGGBRQDSFLZLCL-OAHLLOKOSA-N 411.506 2.439 0 40 HEAB CCN(CC)C(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O 22577660 WFNSULWWJZOQHJ-UHFFFAOYSA-N 413.518 2.205 0 40 HEAB C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc1)CS2 23080216 PERGWUAPHQLKPX-APWZRJJASA-N 423.560 2.254 0 40 HEAB COc1ccc(OC)c(N2C[C@@H](C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2=O)c1 23110915 MUKWCCKXWPRWBR-LBPRGKRZSA-N 411.414 2.026 0 40 HEAB COc1ccc(F)cc1CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 23844465 MRYCOYZDFGIHKY-UHFFFAOYSA-N 422.478 2.112 0 40 HEAB CC(C)OCCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 24612544 AXZSKGSJAILSHP-UHFFFAOYSA-N 400.516 2.299 0 40 HEAB Cc1ccc(CNC(=O)[C@@H](C)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1 24925901 AOCJXHHMZUDPEB-GOSISDBHSA-N 412.509 2.395 0 40 HEAB Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCc1cccc2cccnc12 29453441 YVVCEXHJCRAFHE-UHFFFAOYSA-N 412.515 2.330 0 40 HEAB O=C(CN1CCN(C(=O)[C@@H]2CCCO2)CC1)Nc1cc(C2CC2)nn1-c1ccccc1 29973931 WNGHRPCNAHUMKB-FQEVSTJZSA-N 423.517 2.011 0 40 HEAB CCc1nnsc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 32740703 RYQXJXLLJKOQBK-UHFFFAOYSA-N 420.560 2.126 0 40 HEAB CCOC(=O)c1c(NC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)sc(C)c1C 32809601 IIYWIRYEQOGRCB-UHFFFAOYSA-N 401.444 2.184 0 40 HEAB CN(CC(=O)NCc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(Cl)s1 36622436 DSVOWNNVAJZOGU-UHFFFAOYSA-N 416.908 2.110 0 40 HEAB CCOC(=O)N1CCN(S(=O)(=O)c2cc(Br)c(OC)cc2C)CC1 36636335 KLZOANSNPAWOAS-UHFFFAOYSA-N 421.313 2.229 0 40 HEAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)NCc1ccc(F)cc1 37133373 FBIADFMFNHJZNK-UHFFFAOYSA-N 422.407 2.390 0 40 HEAB COC(=O)N(C)CC(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 40121101 ULDJLCQLOWVCFD-UHFFFAOYSA-N 408.808 2.491 0 40 HEAB COc1cc(NC(=O)[C@@]23CCC(=O)N2c2ccccc2C(O)=N3)cc(OC)c1OC 40313374 RUGOHHASOARUFC-OAQYLSRUSA-N 411.414 2.492 0 40 HEAB biogenic C[C@H](NC(=O)c1ccccc1Cl)C(=O)NCCS(=O)(=O)Cc1ccccc1 41657582 ITPMRGGDGZCRIU-AWEZNQCLSA-N 408.907 2.190 0 40 HEAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c1 44946911 WXNFGNHNDOMIAN-UHFFFAOYSA-N 423.466 2.172 0 40 HEAB COc1ccc(C(=O)N2CCN(C(=O)[C@H](C(C)C)N3C[C@H](C)O[C@H](C)C3)CC2)cc1 48274473 KTRQWERWMXIXCI-UEXGIBASSA-N 417.550 2.113 0 40 HEAB O=C(Cn1ccc(=O)c2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1 48288145 OLJRPRNZVHJJBU-UHFFFAOYSA-N 405.454 2.075 0 40 HEAB O=C(Cn1c(=O)nc2n1C(=O)N(c1ccc(F)cc1)C2)NCc1ccc(Cl)cc1 49544937 ZOFLAJPKASAIDN-UHFFFAOYSA-N 415.812 2.142 0 40 HEAB CC[C@]1(c2ccc(NC(=O)c3ccc(CNC(N)=O)cc3)cc2)CCC(=O)NC1=O 54199171 WEUDZNXPQWJTMR-JOCHJYFZSA-N 408.458 2.192 0 40 HEAB COCCCNC(=O)Cn1c(=O)n(Cc2ccc(C)c(C)c2)c(=O)c2sccc21 57426939 WCRXBIZOJBOXKU-UHFFFAOYSA-N 415.515 2.043 0 40 HEAB C[C@H](C(=O)NCCCn1ccnc1)N1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2 72327623 UDOIYBFPDJIONK-UZUQRXQVSA-N 424.501 2.195 0 40 HEAB CCOc1ccc(-n2ncc(C(=O)N[C@@H]3CCCCC[C@H]3C(=O)OC)c2C)nn1 79072409 GBUCVMIDSFVFEF-GDBMZVCRSA-N 401.467 2.221 0 40 HEAB COC(=O)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)OC)cc1 85878405 WCRYLWTUQGBFTO-XLIONFOSSA-N 410.378 2.411 0 40 HEAB biogenic Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@]1(CC(O)=N2)C(=O)Nc2ccc(F)cc21 95478462 ZSSKHBRDVTVDBG-IBGZPJMESA-N 404.365 2.216 0 40 HEAB CCc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@@H]32)cc1 101169281 NKLGIGMVMOMDQC-ZWKOTPCHSA-N 413.384 2.459 0 40 HEAB CN(C)C1(CNc2c(N3CCN(c4ccc(F)cc4)CC3)c(=O)c2=O)CCCC1 101697909 SGYXAZZCWVFNBR-UHFFFAOYSA-N 400.498 2.035 0 40 HEAB CCOC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(C)o3)c(=O)n12 102441872 WMCZGRFOPWCUDG-ZDDRJCDVSA-N 424.478 2.151 0 40 HEAB C[C@H](C(=O)Nc1nc2cc3c(cc2s1)OCCO3)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 102914642 AVWKXSIGJXATLH-WOPDTQHZSA-N 413.455 2.346 0 40 HEAB CCOc1ccc(N(CCCC(=O)Nc2ccccc2C(N)=O)S(C)(=O)=O)cc1 113962635 OSTNSMCEVBQJNR-UHFFFAOYSA-N 419.503 2.369 0 40 HEAB CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 136581004 UPLKHHPGLRIOGG-ZCNNSNEGSA-N 422.529 2.115 0 40 HEAB CCOC(=O)[C@@H]1CCCN(C(=O)[C@H](C(=O)c2ccc(F)cc2)n2ccccc2=O)C1 199415639 QNLJCAMILFGBCD-APWZRJJASA-N 414.433 2.213 0 40 HEAB C[C@H](NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222740291 FDOWFEIUJKXGRI-AWEZNQCLSA-N 422.478 2.236 0 40 HEAB C[C@@H](COc1ccccc1)NC(=O)[C@@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1 223052799 ZDKMJQLHYIHVJV-JKSUJKDBSA-N 406.504 2.433 0 40 HEAB COc1ccc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1C 223260816 QKWSGIJIFCTISY-UHFFFAOYSA-N 420.487 2.285 0 40 HEAB Cc1cccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 260843605 ZZKADBPJKBZCTR-OAHLLOKOSA-N 404.488 2.410 0 40 HEAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCOCC3)c2)c1 408625390 SLNORKVVZIDVJB-UHFFFAOYSA-N 420.487 2.285 0 40 HEAB Cn1cc(C(=O)N2CCC[C@@]3(CCN(Cc4cccnc4)C3=O)C2)c(C(F)F)n1 585100991 RASIXFYNIZVCTN-HXUWFJFHSA-N 403.433 2.408 0 40 HEAB CNC(=O)[C@H]1CN(Cc2ccccc2)CCN1CC(=O)Nc1cccc2c1CCCC2 585183501 QLBANPBJDKANHY-HSZRJFAPSA-N 420.557 2.436 0 40 HEAB COC(=O)[C@H]1C[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]2N1C(=O)OC 820471 AKYNJSOECBBYGA-NXHRZFHOSA-N 416.455 2.319 0 40 HEAB COc1ccc(OCc2nnc(SCC(N)=O)n2-c2ccccc2OC)cc1 904925 MBPREKFXKDDLGM-UHFFFAOYSA-N 400.460 2.441 0 40 HEAB CCOc1ccc2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3ccccc3F)cc2c1 918601 BAXZSJVOKMRUGO-UHFFFAOYSA-N 420.462 2.249 0 40 HEAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccccc1 1205635 FBLPRYIXKYGPKN-XYSGSMRZSA-N 406.463 2.114 0 40 HEAB O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)NCCc1ccc(Cl)cc1Cl 3378569 QDAOWHGFENTUIJ-UHFFFAOYSA-N 412.273 2.386 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O 4035423 WECJUFGLQJQXMV-UHFFFAOYSA-N 417.425 2.398 0 40 HEAB CCOC(=O)c1cnc(SCC(=O)Nc2sc(C)c(C)c2C(=O)OC)nc1N 6089629 YLJCLUYKOKKLLH-UHFFFAOYSA-N 424.504 2.431 0 40 HEAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)Cc2cccs2)c(=O)[nH]c1=O 6590602 OIFZTAFMLFSWDB-UHFFFAOYSA-N 402.476 2.349 0 40 HEAB CCn1c(S[C@H](C)C(=O)NCc2ccco2)nc2cc(S(N)(=O)=O)ccc21 6977086 WRWSRGBXLSAOSX-LLVKDONJSA-N 408.505 2.094 0 40 HEAB C[C@H](NC(=O)COC(=O)CN1C(=O)C(=O)c2ccccc21)c1cc2ccccc2o1 7400539 CPPVKOYEIWNXSH-ZDUSSCGKSA-N 406.394 2.383 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)ccc1Cl 8014621 CMSSHGGYHFDQJU-VIFPVBQESA-N 409.851 2.220 0 40 HEAB CCc1ccc(-c2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)o2)cc1 8230864 CIKZWJJATISGQF-UHFFFAOYSA-N 413.459 2.041 0 40 HEAB CN(C)S(=O)(=O)c1ccc(OCCOC(=O)Cc2noc3ccccc23)cc1 8351738 PZEBMNUHKIEOAO-UHFFFAOYSA-N 404.444 2.243 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c1C 8624168 JEXRVHUNSHHELB-JOCHJYFZSA-N 409.442 2.384 0 40 HEAB CCOCCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2C)c(=O)n1C 8725099 QXKHTARDXXZDCQ-INIZCTEOSA-N 424.505 2.047 0 40 HEAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(F)cc2F)cc1 9796642 ZQKJFQCMXYDTAU-CMDGGOBGSA-N 424.425 2.345 0 40 HEAB C[C@H](Oc1ccccc1)C(=O)NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21 9822563 XYAYKJSMLSYIJW-KRWDZBQOSA-N 417.469 2.225 0 40 HEAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)N1c2ccccc2C[C@@H]1C 11904171 PYHZDVFHZYQMTO-AWEZNQCLSA-N 420.512 2.201 0 40 HEAB C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)C1=O 11904988 FSNSKBVHDRGSMU-NSHDSACASA-N 414.892 2.453 0 40 HEAB Cc1ccc2cc(C)c3nn(CCNC(=O)C[C@H]4CC(C)(C)OC4=O)c(=O)n3c2c1 12146430 ZUPCMNBJIKBIGU-INIZCTEOSA-N 410.474 2.114 0 40 HEAB O=C(O)c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1 12541966 RFPKKVVOPAOSHT-UHFFFAOYSA-N 424.500 2.360 0 40 HEAB CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)N1C[C@H](C)O[C@H](C)C1 14186200 IGWYROCOYDHIOF-YUAHOQAQSA-N 404.507 2.399 0 40 HEAB O=C(CNC(=O)c1ccc(Cl)cc1)NCc1ccccc1CN1CCOCC1 14196822 DUFJWSOFFFBKCB-UHFFFAOYSA-N 401.894 2.218 0 40 HEAB O=C(NCCCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 17116876 XFJYISYLAUZABL-UHFFFAOYSA-N 405.495 2.474 0 40 HEAB CC(=O)N1CCC(C(=O)NCCn2nc(-c3ccccc3F)cc2CN(C)C)CC1 19016780 OTTLXDSODPCHKZ-UHFFFAOYSA-N 415.513 2.126 0 40 HEAB O=C(CN1CC2(CCOCC2)Oc2ccc(Cl)cc2C1=O)NC[C@@H]1CCCO1 19345857 WTJKQFUDVALFOJ-HNNXBMFYSA-N 408.882 2.019 0 40 HEAB COc1ccccc1N1C[C@@H](c2cc(=O)[nH]c(NCCc3ccccn3)n2)CC1=O 19571091 LBXUFUSUBMSZJV-HNNXBMFYSA-N 405.458 2.349 0 40 HEAB Cn1cc(C(=O)Nc2cccc(NC(=O)CN3CCOCC3)c2)c2ccccc2c1=O 19663662 NZXDRBGQMWNNLI-UHFFFAOYSA-N 420.469 2.062 0 40 HEAB COc1ccc(S(=O)(=O)NCCCN2CCCCCC2)cc1N1CCCC1=O 20457000 BVSHLDLFRTZMBW-UHFFFAOYSA-N 409.552 2.366 0 40 HEAB CC[C@@H]1CCCCN1C(=O)C1=CC(c2cc(OC)ccc2OC)=NS(=O)(=O)N1C 20581332 JPNVCZZLCJIBKV-CQSZACIVSA-N 421.519 2.358 0 40 HEAB COc1ccc(S(=O)(=O)NCCN2CCO[C@H](c3ccccc3)C2)cc1OC 23127776 RARBNKBHVGINIF-FQEVSTJZSA-N 406.504 2.056 0 40 HEAB CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccccc2-c2ccccc2)c1 24713526 PZYZAJFOSSCRDU-UHFFFAOYSA-N 411.483 2.404 0 40 HEAB CN(C)S(=O)(=O)c1ccc2[nH]c(CSc3nnnn3C3CCCC3)nc2c1 24984788 VAMRHFFXZHHPHI-UHFFFAOYSA-N 407.525 2.207 0 40 HEAB CNC(=O)c1ccc(CN(C(=O)Cn2cnc3c(C)cccc3c2=O)C2CC2)cc1 26121768 CXZBJZHOGSKIIM-UHFFFAOYSA-N 404.470 2.256 0 40 HEAB COCCn1nnnc1[C@H](c1ccncc1)N1CCN(c2cc(C)ccc2C)CC1 26438942 IJUSMZSVLJTSSI-NRFANRHFSA-N 407.522 2.243 0 40 HEAB COc1cc(OC)nc(NC(=O)COC(=O)c2cc(C)n(CC(F)(F)F)c2C)n1 29903479 QKNNXSZIMAXMAZ-UHFFFAOYSA-N 416.356 2.270 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(NCC(=O)NC(=O)NC2CCCC2)ccc1C 30497961 NSYXBJPXYKRQMD-UHFFFAOYSA-N 410.540 2.206 0 40 HEAB COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CCCN(C(=O)c3ccoc3)C2)c1 40059748 IWPOBDXLCBFHOH-CQSZACIVSA-N 416.430 2.331 0 40 HEAB CS(=O)(=O)NC[C@H]1CCCCN1C(=O)c1ccc(OCc2cccnc2)cc1 40091046 GVUBFOIILYZACT-GOSISDBHSA-N 403.504 2.205 0 40 HEAB CCOC(=O)c1ccsc1NC(=O)CN1CCNC(=O)C[C@H]1c1ccccc1 40155707 HWTFAUUZLAMINV-INIZCTEOSA-N 401.488 2.427 0 40 HEAB Cc1ccccc1Cn1nnc2c(=O)n(CC(=O)Nc3ccc(N(C)C)cc3)cnc21 40477179 CLYOZIBWZXPPJQ-UHFFFAOYSA-N 417.473 2.049 0 40 HEAB COCCN(Cc1ccco1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 42159145 JQJRGQTUBKSSNV-UHFFFAOYSA-N 400.840 2.101 0 40 HEAB CC(C)(C)NC(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O 56949926 ISPWSJRVRNZQCU-UHFFFAOYSA-N 417.481 2.395 0 40 HEAB O=C(Cc1csc(NC(=O)c2ncccn2)n1)Nc1ccc(N2CCOCC2)cc1 61969168 FEIJYHZQQHPVBF-UHFFFAOYSA-N 424.486 2.203 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(Cc3ccco3)CC2)cc1 65547345 HQBWAVKCOLNOQU-FQEVSTJZSA-N 417.531 2.086 0 40 HEAB C[C@@H](C(=O)NCc1cccs1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2 72326823 RZCDDEARXHZCNH-QKKBWIMNSA-N 412.515 2.317 0 40 HEAB O=C([C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)N1CC[C@@]2(O)CCCC[C@H]2C1 79464661 YJSTZSJNNDVISE-WFXMLNOXSA-N 406.548 2.241 0 40 HEAB O=C1[C@H]2CC=CC[C@@H]2C(=O)N1CN1CCN(CCOc2ccc(Cl)cc2)CC1 84414953 ZCXSSIIYDDNCAT-OALUTQOASA-N 403.910 2.245 0 40 HEAB CN1CCN(CC(=O)N2N=C(c3nc4ccccc4[nH]3)C[C@@H]2c2ccccc2)CC1 95116060 YLEJTCPDLSSYQW-OAQYLSRUSA-N 402.502 2.488 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(C(=O)N(CCC(=O)O)C(C)C)ccc1OC 95970064 IQRULFNZLWHCLH-UHFFFAOYSA-N 400.497 2.051 0 40 HEAB O=C([C@H]1CC(=O)N(c2n[nH]c3ccccc23)C1)N1CCN(c2ccc(F)cc2)CC1 96343977 WMLVQAYNWNZPRV-HNNXBMFYSA-N 407.449 2.404 0 40 HEAB CS(=O)(=O)[C@](Br)(I)[C@@H](O)c1ccc(F)cc1 96521009 FXSBWGXGGJXTOI-DTWKUNHWSA-N 423.041 2.387 0 40 HEAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 102108741 NRBZUSQHEVRNRF-RQRFZDHTSA-N 400.434 2.310 0 40 HEAB COc1cc(CCNC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)ccc1OC(F)F 103116835 VOPGUCHSDIBRCO-GJZGRUSLSA-N 422.428 2.297 0 40 HEAB O=C(NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCOCC2)CC1)c1ccncc1 257209330 BPYUPIVCBXSJFQ-WPFOTENUSA-N 409.530 2.385 0 40 HEAB COc1ccc2[nH]cc(CCn3c(NN)nc4cc(OC)c(OC)cc4c3=O)c2c1 408712619 CBKPSWVMUZMGMN-UHFFFAOYSA-N 409.446 2.432 0 40 HEAB COc1ccc(NC(=O)C(=O)NCC2CCN(CC(F)(F)F)CC2)c(OC)c1 445163318 NQUPKPDPZNMILB-UHFFFAOYSA-N 403.401 2.033 0 40 HEAB CCN(CC)Cc1ccc(C(=O)N2CCN(C[C@H]3CN(C(C)C)CCO3)CC2)cc1 513429286 RTFZDKZDKSAFAK-QHCPKHFHSA-N 416.610 2.395 0 40 HEAB CN(C)[C@@H]1CCCN(C(=O)C(=O)NCc2ccc(Cn3cnc4ccccc43)cc2)C1 560875866 REJDSVHQJGLOAO-HXUWFJFHSA-N 419.529 2.253 0 40 HEAB CCCN1C[C@H]2C(=O)NC3(CCN(C(=O)c4ccc(Cl)cc4OC)CC3)[C@H]2C1 585106112 MWZDILWLSYJFDN-SJORKVTESA-N 405.926 2.411 0 40 HEAB CC(C)C(=O)N1CCO[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 585282838 BCIMIVDWMGVSSA-OAQYLSRUSA-N 424.925 2.221 0 40 HEAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCCC2)C12CN(Cc1cncn1C)C2 1549167669 QXQRTEMCDRTGJH-OAQYLSRUSA-N 421.545 2.245 0 40 HEAB O=C(c1cnn2cccnc12)N1CCC(Oc2ncc(-c3ccncc3)cn2)CC1 1889252058 LGGBCVMSVMWROP-UHFFFAOYSA-N 401.430 2.265 0 40 HEAB CC(=O)N1CCN(c2ncnc3[nH]cnc23)C[C@H](Cc2cncc3ccccc23)C1 2037844253 QXQGDTHEHIGWMY-MRXNPFEDSA-N 401.474 2.429 0 40 HEAB CCOc1ccc(NC(=O)CCNC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 2149791 XMZFVIHXDZKBHP-SJORKVTESA-N 424.501 2.405 0 40 HEAB biogenic O=C(NCCCn1ccnc1)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 3015343 BWIFGOMKQCPCGR-UHFFFAOYSA-N 421.501 2.240 0 40 HEAB COc1ccc(CCNC(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)cc1 3362312 DNMSAKMMJMJUQM-NRFANRHFSA-N 415.877 2.475 0 40 HEAB COC(=O)[C@@](NC(=O)C(F)(F)F)(Nc1cc(OC)ccc1OC)C(F)(F)F 3622645 CGILOFDIAOOJKM-LBPRGKRZSA-N 404.263 2.226 0 40 HEAB Cc1c(C)n2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc2n1C[C@H]1CCCO1 4386528 RGAGWBGFIIRIDI-GOSISDBHSA-N 421.501 2.188 0 40 HEAB O=C(OC[C@@H](OC(=O)c1ccccc1)[C@@H]1OCO[C@@H]2COCO[C@H]12)c1ccccc1 5249532 SQYGQEIDLSDFPU-ZRNYENFQSA-N 414.410 2.183 0 40 HEAB NC(=O)[C@@H]1CCCN1C(=O)COc1ccc2c(=O)c(Oc3ccccc3)coc2c1 5604132 FMXHVDWCZGOYTE-KRWDZBQOSA-N 408.410 2.440 0 40 HEAB biogenic NC(=O)[C@H]1CCCN(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)C1 7327701 DQCGOHXTWMIVRW-LBPRGKRZSA-N 403.483 2.235 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)c1 8816499 HBVYQKBTAYZVCH-CYBMUJFWSA-N 414.389 2.391 0 40 HEAB CCc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21 9001512 LGEVSJABSZBZMG-UHFFFAOYSA-N 415.453 2.203 0 40 HEAB CCn1c(=O)oc2cc(S(=O)(=O)NC[C@H](c3ccc(F)cc3)N(C)C)ccc21 12239254 ZYCIFYKNORQXQJ-QGZVFWFLSA-N 407.467 2.335 0 40 HEAB CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2nnc(CCSc3ccccc3)o2)C1 13790675 RSOYOUAFZUQBRS-CYBMUJFWSA-N 410.521 2.015 0 40 HEAB COC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 15974724 OERSRGYSEPJQEZ-NMLBUPMWSA-N 404.422 2.384 0 40 HEAB Cc1nn(C)c(C)c1C(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 16227085 MTFUCSOANSKXNB-UHFFFAOYSA-N 418.519 2.423 0 40 HEAB CC(C)(C)C(=O)N1CCc2c(nc3cc([C@@H]4CCCN4C(=O)C4CC4)nn3c2O)C1 19081546 KGRLWVUHUGHQLR-KRWDZBQOSA-N 411.506 2.439 0 40 HEAB CCc1ccc(NC(=O)C(=O)NCCN2CCN(Cc3ccc(F)cc3)CC2)cc1 19831138 SGQLBWHYYWAKBK-UHFFFAOYSA-N 412.509 2.261 0 40 HEAB Cc1cc(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)cc(S(N)(=O)=O)c1C 21485660 DSNXBEJXDLHURL-LBPRGKRZSA-N 401.444 2.105 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1 23977845 SWZUVPWYYPYRDD-QGZVFWFLSA-N 412.458 2.325 0 40 HEAB CCN(Cn1nc(-c2ccc(OC)cc2OC)oc1=S)[C@H]1CCS(=O)(=O)C1 24096704 JSEHIDCINGBXJH-LBPRGKRZSA-N 413.521 2.356 0 40 HEAB COc1ccc(CN2CCN(Cc3nc4cc(OC)c(OC)cc4c(=O)[nH]3)CC2)cc1 24292969 DMPIWUPCCDWFPW-UHFFFAOYSA-N 424.501 2.267 0 40 HEAB CN(CC(=O)NC(=O)NCC(F)(F)F)CC(=O)Nc1ccc(Cl)c(Cl)c1 26849586 JLLWRZQZAMBJBP-UHFFFAOYSA-N 415.199 2.252 0 40 HEAB O=C(CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@H]1CCS(=O)(=O)C1 30288330 JASJJEAZCCXKGX-JTQLQIEISA-N 404.332 2.439 0 40 HEAB Cc1nc(C)c(CC(=O)N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)c(=O)[nH]1 31288009 MNUWOMKWARSPQD-UHFFFAOYSA-N 424.423 2.172 0 40 HEAB Cc1c(C(=O)Oc2ccc(I)cc2)cnn1-c1ccc(=O)[nH]n1 32276692 YQSBFRYLQBLYCP-UHFFFAOYSA-N 422.182 2.088 0 40 HEAB C[C@H]1Cc2cc(C(=O)N(C)C[C@@H]3COc4ccccc4O3)ccc2N1S(C)(=O)=O 32739243 CYBQHGVVFKPGRD-WMLDXEAASA-N 416.499 2.309 0 40 HEAB CCOc1ccccc1C(=O)N1CCC(NC(=O)CN(C)C(=O)c2ccco2)CC1 32831096 GXCFORQRAANMMR-UHFFFAOYSA-N 413.474 2.171 0 40 HEAB CN1[C@@H](CCC(=O)NCc2ccccc2)CNC(=O)[C@@H]2[C@H]1CCN2CC(C)(C)C 35442428 BGSYVRDYBNVVMX-ZVDOUQERSA-N 400.567 2.002 0 40 HEAB biogenic,in-vitro CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)CNC(=O)c1cccc(OC(F)F)c1 36228686 YHSJKKQYXXXYCJ-GFCCVEGCSA-N 424.404 2.366 0 40 HEAB O=C(C[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCc2ccccc2C1 36601727 VNKPNVTZWFMIAJ-QGZVFWFLSA-N 407.426 2.015 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(C(N)=O)cc2)cc1C 39986204 MGJSVMXIKQASPI-UHFFFAOYSA-N 419.503 2.142 0 40 HEAB COc1ccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C(N)=O)cc1 40266680 RWPLXMOACCJJGN-UHFFFAOYSA-N 405.457 2.134 0 40 HEAB O=C1C[C@@H](C(=O)Nc2ccccc2C(F)(F)F)c2c(nc(N3CCCC3)[nH]c2=O)N1 40288249 CNAFGPTURBYTAA-SNVBAGLBSA-N 421.379 2.453 0 40 HEAB CCc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(OC)c3)c2=O)cc1 40478118 QFWULBRXKYATMJ-UHFFFAOYSA-N 418.457 2.246 0 40 HEAB O=C(c1ccc(-n2cc(Br)cn2)cc1)N1CCN(c2cnccn2)CC1 48325434 OISBKXZTQBFZBX-UHFFFAOYSA-N 413.279 2.387 0 40 HEAB CCOC(=O)[C@@H]1[C@@H](c2ccc(OC(F)F)cc2)NC(=S)N[C@]1(O)C(F)(F)F 57531336 XBSLACCROILRRT-IMSIIYSGSA-N 414.352 2.237 0 40 HEAB CON(C)S(=O)(=O)c1ccc(C(=O)NC[C@H]2CCN(c3ccc(F)cc3)C2)cc1 58225452 WZAVYCHLSLEBJB-OAHLLOKOSA-N 421.494 2.264 0 40 HEAB O=C(Nc1ccc(C(=O)NC2CCCCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O 84579394 KWXXZFWDYCMDNF-SFTDATJTSA-N 421.497 2.462 0 40 HEAB CCOC(=O)[C@@]1(C)CCN(C(=O)c2ccc(C)c(S(=O)(=O)N(CC)CC)c2)C1 89969021 ZCGQSNZJMYLLHB-FQEVSTJZSA-N 410.536 2.441 0 40 HEAB CCN(CC)C(=O)[C@@H]1Cn2ccnc2C2(CCN(C(=O)c3ccsc3)CC2)O1 96036885 UETLFLOCUDGMHY-INIZCTEOSA-N 402.520 2.343 0 40 HEAB COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)Nc3nc(C)cs3)C2=O)cc1 96231908 JEYXFWOJNXWLDU-HNNXBMFYSA-N 402.476 2.342 0 40 HEAB CCOC(=O)[C@@]1(Cc2ccc(O)cc2)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@@H]21 100420425 DGAIGWIEGQQYBQ-VKDGWMQASA-N 422.481 2.121 0 40 HEAB COC(=O)c1cccc(NC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)c1C 219437063 KHXUPXVACVXPEP-UHFFFAOYSA-N 416.455 2.345 0 40 HEAB COc1cc(CNC(=O)c2cccc(N(C)S(C)(=O)=O)c2C)cc(OC)c1OC 222439855 WFEJGLSSRYSLPP-UHFFFAOYSA-N 422.503 2.347 0 40 HEAB CCCNC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O 222877866 DUYNRDOXKXOUGN-UHFFFAOYSA-N 421.494 2.366 0 40 HEAB Cc1ccc(C)c(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)N(C)C)c1 224187298 QYOMPFHPCOHLHX-UHFFFAOYSA-N 419.547 2.420 0 40 HEAB COc1ccc([C@@H](C)NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 225560635 IKSHIJOCWRMJOZ-OAHLLOKOSA-N 404.488 2.207 0 40 HEAB COc1ccccc1OC[C@H](C)NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O 225597664 GBBLAFSMMVDOLP-HNNXBMFYSA-N 424.494 2.180 0 40 HEAB COc1ccc(NC(=O)[C@@]23C[C@@H]2CN(Cc2ccccc2)S3(=O)=O)cc1OC 225948110 BOWMRNMQHJAILH-FOIQADDNSA-N 402.472 2.247 0 40 HEAB CSc1cccc(NC(=O)C(=O)NCC2CCN(c3ncc(F)cn3)CC2)c1 239612003 FHDTZRNWGZNMRA-UHFFFAOYSA-N 403.483 2.309 0 40 HEAB Cc1nc([C@H]2CCCN(C(=O)CC(C)C)C2)nc(C)c1CC(=O)N1CCOCC1 257274087 NJMKEQQVVBBFLL-SFHVURJKSA-N 402.539 2.247 0 40 HEAB Cc1cc(N2C[C@@]3(F)CN(C(=O)c4ncn(C(C)C)n4)C[C@@]3(F)C2=O)c(C)s1 306135038 OFMOLDUMAXMRLL-ZWKOTPCHSA-N 409.462 2.457 0 40 HEAB O=C(CN1CCC(O)(COc2ccc(F)cc2)CC1)NCc1ccc2c(c1)OCO2 585272347 HUXCGDMKLDTJOB-UHFFFAOYSA-N 416.449 2.077 0 40 HEAB Cc1noc(C)c1CC(=O)N1CCO[C@@](COc2ccc(Cl)cc2)(CC(N)=O)C1 585283985 GMUCANPCJRUOMH-FQEVSTJZSA-N 421.881 2.039 0 40 HEAB COc1cccc(CNC[C@@]2(O)CCN(C(=O)c3ccc(Cl)cc3)C[C@@H]2O)c1 585285067 NSWJNZBIERJDLI-FPOVZHCZSA-N 404.894 2.076 0 40 HEAB CCN(Cc1ccc(C(=O)N2CCN(C[C@@H]3CN(C)CCO3)C[C@@H]2C)cc1)C(C)C 599032328 JGSUAXAXAIFYOR-REWPJTCUSA-N 416.610 2.394 0 40 HEAB CN1CCO[C@H](CN(CC2CC2)C(=O)c2cn(-c3cccc(Cl)c3F)nn2)C1 622536542 UIQRJMFLWCLAMT-AWEZNQCLSA-N 407.877 2.243 0 40 HEAB O=C(CN1CCOCC1)N1CCC[C@@]2(CCCN2c2ncc3ccccc3n2)CC1 2056226216 NDPUQNRENZWYMH-HSZRJFAPSA-N 409.534 2.314 0 40 HEAB Cc1cc(C)n(-c2ccc(N3CCN(Cc4c5c(nn4C)CCCC5)CC3)nn2)n1 2087147329 ROACAWCKGOBJTL-UHFFFAOYSA-N 406.538 2.214 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1cccs1 631556 GWXHRXRGAJHIJA-SCOADAFUSA-N 400.481 2.453 0 40 HEAB Cn1ncc(-c2cc3ncc(S(=O)(=O)C(C)(C)C)c(N)n3n2)c1C(F)(F)F 1393602 ZZACTROXUKMDCF-UHFFFAOYSA-N 402.402 2.303 0 40 HEAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(NC(C)=O)cc1 2647421 SVILYVNMSLXETE-IBGZPJMESA-N 401.488 2.360 0 40 HEAB CC(C)CCN1C(=O)c2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2C1=O 3447815 JVRKPRIZENJENZ-UHFFFAOYSA-N 420.425 2.248 0 40 HEAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N1CCN(C(=O)c2ccco2)CC1 3467655 KFDGDMRKBPBWHK-UHFFFAOYSA-N 417.771 2.098 0 40 HEAB CN(C)CCCNS(=O)(=O)c1cc(Br)ccc1Br 5156558 DEKPICLZLYSXBU-UHFFFAOYSA-N 400.136 2.442 0 40 HEAB CCCc1ccc(C(=O)COC(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)cc1 5290385 BVHGHYSVCQECDI-AWEZNQCLSA-N 414.483 2.492 0 40 HEAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(F)cc3)CC2=O)c(OC)c1 5535552 AHWNPELEYXCDFV-CYBMUJFWSA-N 416.405 2.378 0 40 HEAB Cc1c(CC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(=O)oc2c(C)c(O)ccc12 6624037 JSDINJGUOLGFLA-CVEARBPZSA-N 420.465 2.466 0 40 HEAB biogenic O=C(CN1CCCc2ccccc21)NCCNC(=O)CN1CCCc2ccccc21 7588066 OMLUGQQBHNKRQK-UHFFFAOYSA-N 406.530 2.124 0 40 HEAB O=C1/C(=C/N[C@@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1ccccc1F 8519945 PFUIUWBZIUWIML-KWWJGWKXSA-N 400.431 2.130 0 40 HEAB COc1ccc(-c2noc(CNC(=O)CCCN3C(=O)c4ccccc4C3=O)n2)cc1 9582127 ATCJDIGVDJVCPO-UHFFFAOYSA-N 420.425 2.438 0 40 HEAB C[C@@H](NC(=O)COC(=O)c1sccc1S(=O)(=O)NC1CC1)c1cccs1 10566298 XFPIHMIILTUROT-SNVBAGLBSA-N 414.530 2.285 0 40 HEAB Cc1cccc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)c1C 11904093 DBLLYZYWBYOIDC-ZDUSSCGKSA-N 408.501 2.417 0 40 HEAB COc1ccc(OCC(=O)Nc2cc(C3CC3)nn2-c2nc(C)c(C)c(=O)[nH]2)cc1 12127148 FGDXNTNBLIAECX-UHFFFAOYSA-N 409.446 2.476 0 40 HEAB O=C(NCCC(=O)N1CCC(c2noc(-c3ccncc3)n2)CC1)c1cccnc1 12669226 JCUYRXAFTMXUPG-UHFFFAOYSA-N 406.446 2.053 0 40 HEAB COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)cc(C(=O)OC)c1 12764310 ARWJXSINGRVVBO-GOSISDBHSA-N 424.453 2.290 0 40 HEAB COC(=O)c1occc1CSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1 12811956 YBEBMPGDGJKHBK-UHFFFAOYSA-N 414.443 2.364 0 40 HEAB O=C(Nc1cccc(F)c1)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 12814461 CUEVMPJRPBYSSW-MRXNPFEDSA-N 406.435 2.389 0 40 HEAB CCCN(Cn1nc(Cc2csc(C)n2)oc1=S)[C@@H]1CCS(=O)(=O)C1 12913893 ZEUFQPOPOWCHPT-CYBMUJFWSA-N 402.567 2.418 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)s1 12986360 DDBDKWPLFNYBQQ-UHFFFAOYSA-N 418.537 2.032 0 40 HEAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OCC 15010543 HLVUKLUGHITONG-ATVHPVEESA-N 420.487 2.379 0 40 HEAB CCOc1ccc(OCCN2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 15104348 UGYCBTHSGLFYSW-UHFFFAOYSA-N 409.508 2.075 0 40 HEAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2CCCN21 16033596 OASZSDRWHDSHDS-QPXQOZNCSA-N 421.428 2.266 0 40 HEAB Cn1nc(C(=O)N2CCC(c3nnc4n3CCCCC4)CC2)c2ccccc2c1=O 19288465 MRSXHMACWUFLDH-UHFFFAOYSA-N 406.490 2.271 0 40 HEAB CC[C@H](C)S(=O)(=O)N1C[C@@H](c2cccc(NC(C)=O)c2)[C@@]2(CCCC(=O)N2)C1 19500034 LWIICCYZWRVRHC-ADLFWFRXSA-N 407.536 2.211 0 40 HEAB Cc1nn(-c2ccc(F)cc2)c(C)c1-c1cncn1CCN[C@@H]1CCS(=O)(=O)C1 19719733 RWLAOEIVVFALHI-QGZVFWFLSA-N 417.510 2.268 0 40 HEAB O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1 19796851 XJYDYODGOSSMPJ-IRXDYDNUSA-N 424.569 2.001 0 40 HEAB CCN(c1cc(OC)c(OC)cc1C(=O)Nc1ccc2c(c1)OCO2)S(C)(=O)=O 22252057 SKHRJCSGFBKHEG-UHFFFAOYSA-N 422.459 2.471 0 40 HEAB O=c1c2ccccc2cnn1CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1 22358261 YUKIEAUCUKPCDE-UHFFFAOYSA-N 418.906 2.014 0 40 HEAB CCc1noc(C)c1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 22393248 WLKQNCJPIBTAAC-UHFFFAOYSA-N 413.883 2.472 0 40 HEAB COc1ccc([C@H](CNC(=O)C(=O)Nc2cc(C)ccc2C)N2CCN(C)CC2)cc1 22795477 KSFBDUOSDRVIMP-QFIPXVFZSA-N 424.545 2.355 0 40 HEAB COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1CCN(C)CC1 23095782 ZZBCNTGCKYXPPL-UHFFFAOYSA-N 403.504 2.396 0 40 HEAB CCc1ccccc1NC(=O)CN1CCN(C[C@H](O)COc2ccc(F)cc2)CC1 23248233 DHDLDUDBSBCESD-FQEVSTJZSA-N 415.509 2.384 0 40 HEAB O=C(Nc1ccc(C(=O)NCc2ccc(F)cc2)cc1)N[C@H]1CCS(=O)(=O)C1 32072396 STHXBKVOEGSYPH-KRWDZBQOSA-N 405.451 2.064 0 40 HEAB COc1ccc(NC(=O)CN2C(=O)S[C@@H](CC(=O)Nc3nccs3)C2=O)cc1 32597736 RUBURTWESQCAEU-LBPRGKRZSA-N 420.472 2.183 0 40 HEAB NC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2c(Cl)nc3sccn23)cc1 39608474 IMEMKIGEFIYAGF-AATRIKPKSA-N 404.835 2.343 0 40 HEAB CCN1CCN(Cc2ccccc2CNC(=O)c2ccc(S(C)(=O)=O)cc2)CC1 40089842 WLGDKRHRLJXWAZ-UHFFFAOYSA-N 415.559 2.158 0 40 HEAB COC(=O)C[C@H](NS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O)c1ccc(C)cc1 52781340 ASDVQHDCGXWXAX-IBGZPJMESA-N 416.499 2.487 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)c1 61504556 RWVMYTCAPKSAKG-UHFFFAOYSA-N 424.482 2.172 0 40 HEAB Cc1ccc(C(=O)N[C@@H](C(=O)N(C)C[C@H](O)COCCOC(C)C)C(C)C)cc1 78987012 YMOSIOVKIJYKAW-VQTJNVASSA-N 408.539 2.010 0 40 HEAB COCCOc1ccc(S(=O)(=O)N[C@H](CC(=O)OC)Cc2ccccc2)cc1 79012817 RMKQCLPRVVJALL-KRWDZBQOSA-N 407.488 2.165 0 40 HEAB Cc1nc(S(=O)(=O)Nc2cccnc2N2C(=O)O[C@H](C(F)(F)F)[C@H]2C)cn1C 89709023 OOQJTMSOGPVBRS-PELKAZGASA-N 419.385 2.200 0 40 HEAB Cc1nc2c([nH]1)CC[C@H](C(=O)N1CCN(CC(=O)Nc3ccccc3Cl)CC1)C2 96003926 ZZSSGWALAKDYLA-HNNXBMFYSA-N 415.925 2.259 0 40 HEAB O=C(C[C@H]1CC2(CCN(S(=O)(=O)C3CC3)CC2)c2ccccc21)N1CCOCC1 96052854 COEWAYWKMKKSDS-KRWDZBQOSA-N 418.559 2.249 0 40 HEAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1ccc3c(c1)COC3=O)C=C2 96115802 JREJPLMPAOUKKM-UHFFFAOYSA-N 408.410 2.368 0 40 HEAB biogenic CCc1ccc(NC(=O)N2C[C@H]3C[C@H]4[C@](C2)(CN(CC(C)C)S4(=O)=O)O3)cc1 96146090 JJDAQENVRNXCAC-HBFSDRIKSA-N 407.536 2.294 0 40 HEAB Cc1ccc(CS(=O)(=O)N2CC[C@]3(CN(c4ccsc4)C(=O)CN3C)C2)cc1 96238188 OPUKCKRBDZSVOB-HXUWFJFHSA-N 419.572 2.309 0 40 HEAB Cc1cccc(Cn2[nH]cc/c2=N\C(=O)CN2CCCN(c3cncc(F)c3)CC2)c1 101724334 BMZIDEGFPGRQMM-HPNDGRJYSA-N 422.508 2.347 0 40 HEAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O)Nc1ccc(Br)cc1 102081344 UDQFCAHSZTVWRL-CDSWZMAWSA-N 401.260 2.441 0 40 HEAB C[C@@H]1CCCN(Cc2ccc(CNC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)C1 102792641 JKOAALIAIJEOTA-MVWJPDNZSA-N 421.541 2.342 0 40 HEAB COC(=O)c1cc(C)nc2nc(S)n(CC(=O)Nc3cc(C)ccc3C)c(=O)c12 103844431 VLXXCDBTJJGUMA-UHFFFAOYSA-N 412.471 2.431 0 40 HEAB CCOc1ccc(S(=O)(=O)NCCC(=O)/N=c2/sc3ccccc3n2C)cc1 104991320 VKIJDVAIGNHCST-XUTLUUPISA-N 419.528 2.434 0 40 HEAB C[C@@H](NC(=O)CN(c1ccc(F)cc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222668623 MJCUTCKNZDCNQA-CYBMUJFWSA-N 408.451 2.240 0 40 HEAB Cc1nccn1[C@@H]1CCC[C@@H](N(C)C(=O)COCc2nc3ccccc3n2C)[C@H]1O 257217563 CZMUBWFBADDDGZ-WOIUINJBSA-N 411.506 2.208 0 40 HEAB NC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)Cn2cncn2)CC1 257242268 IBSPYKQEEQKVLU-UHFFFAOYSA-N 409.515 2.343 0 40 HEAB Cc1nonc1CNC(=O)C[C@H]1CCCN(C(=O)c2cc(C)n(-c3ccccc3)n2)C1 257305906 SSAPDBALCFSOKU-QGZVFWFLSA-N 422.489 2.431 0 40 HEAB CC(=O)N1CCc2ncnc(-c3ccccc3)c2C[C@H](C(=O)NCc2ccncc2)C1 306125462 CRXUTBLJMWHJOF-FQEVSTJZSA-N 415.497 2.418 0 40 HEAB COc1ccc(CN2CCO[C@@]3(CN(C(=O)C4CC4)C[C@H]3c3cccnc3)C2=O)cc1 306132304 LELJBSVZJWZQTL-XUZZJYLKSA-N 421.497 2.224 0 40 HEAB CN(C)C(=O)N1CCC(CNS(=O)(=O)c2ccccc2Br)CC1 390830887 OBRBDKPUZOZVMA-UHFFFAOYSA-N 404.330 2.121 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2cccnc2)C1 408596741 XTSSLAVAZAEJBH-HNNXBMFYSA-N 423.922 2.461 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1C 408627477 ZZIUUNAURXIGMG-CQSZACIVSA-N 420.487 2.470 0 40 HEAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408669463 WDXPKAQXKKIHRR-DHMYTKHGSA-N 416.861 2.326 0 40 HEAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc2c1OCO2 409214520 YCSDBXNZDVPJCH-MKMNVTDBSA-N 413.361 2.094 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccncc2)C1 409388178 CJONPGOJPAZFTD-QGZVFWFLSA-N 403.504 2.116 0 40 HEAB Cn1ncc(C(=O)NCC(=O)N[C@H]2CCOc3ccccc32)c1Cc1ccccc1 501630745 UULGVCJSTNKGBD-IBGZPJMESA-N 404.470 2.381 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c1 862250 PEWAQCWSGYLOTP-UHFFFAOYSA-N 406.416 2.079 0 40 HEAB CCC(C)(C)NC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1cc(C)cc(C)c1 4213694 PXPRHSLKTCESLC-UHFFFAOYSA-N 417.535 2.393 0 40 HEAB COCCCn1c(=O)c2ccccc2n(Cc2cc(C(=O)OC)ccc2OC)c1=O 4999996 VSAGDLRAWSKZJJ-UHFFFAOYSA-N 412.442 2.043 0 40 HEAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)/C=C/c2ccco2)ccc1Cl 6169238 BROYDQSIQWGANO-SOFGYWHQSA-N 412.851 2.378 0 40 HEAB Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)c2N)c(C)c1 6999470 AKQQVTBXLSQSCJ-UHFFFAOYSA-N 408.418 2.097 0 40 HEAB CC(C)CN1C(=O)C(=O)N(CC(=O)c2ccc(CNC(=O)C(C)(C)C)s2)C1=O 7441179 ZOIVUPFYIARNPO-UHFFFAOYSA-N 407.492 2.040 0 40 HEAB O=S(=O)(c1cccc(CSc2nnc(NC3CC3)s2)c1)N1CCOCC1 7577661 QRBAAERCKRGBOU-UHFFFAOYSA-N 412.562 2.426 0 40 HEAB CCOC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1 8097578 UQLSIOGQGDTNMW-UHFFFAOYSA-N 418.471 2.137 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1ccc2c(c1)OCCO2 9339002 RIOJXFUHPFOWMN-UHFFFAOYSA-N 402.403 2.312 0 40 HEAB NS(=O)(=O)c1ccsc1C(=O)OCCOc1ccc(Br)cc1 10932317 WETPYPPKCGAGHO-UHFFFAOYSA-N 406.279 2.394 0 40 HEAB COc1cc(OC)c(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1Cl 11604378 GJAVLCUXOSJORD-UHFFFAOYSA-N 403.822 2.389 0 40 HEAB CC(=O)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)cc1 11858230 ZTTDELJTORVQLJ-LBPRGKRZSA-N 422.484 2.003 0 40 HEAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC1CCCCCC1 11997712 ZFZAONWIDKVHRU-UHFFFAOYSA-N 400.522 2.063 0 40 HEAB COc1cc2cc(C(=O)N3C[C@H]4CCc5c(nc(C)[nH]c5=O)[C@H]4C3)n(C)c2cc1OC 12088727 MKGIAOYXWCTESB-CJNGLKHVSA-N 422.485 2.389 0 40 HEAB Cc1nn(CC(=O)NCCCN2CCC[C@H](C)C2)c(=O)c2cc3sccc3n12 12115258 PMGAQXTXPVMPSX-AWEZNQCLSA-N 401.536 2.257 0 40 HEAB Cc1csc([C@@H](Cc2cccs2)NC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)n1 12226387 GDWVEXJGWMXIGS-UKRRQHHQSA-N 413.590 2.032 0 40 HEAB COc1ccccc1[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1nccn1C 12534911 ONFDSZNNOFMIHM-FQEVSTJZSA-N 403.442 2.114 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCc4ccccc43)CC2)cc1 12543859 IGLCTBHUFPGGOR-UHFFFAOYSA-N 413.543 2.281 0 40 HEAB O=C(c1cc(N2CCOCC2)ccn1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 12879466 PMJNDYFCHYJFCW-UHFFFAOYSA-N 407.474 2.039 0 40 HEAB CC(=O)Nc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1C 12934570 HCLLSSUHNPCYBT-UHFFFAOYSA-N 417.487 2.227 0 40 HEAB CC[C@H](C)N(C(=O)COc1ccc2c(C)cc(=O)oc2c1)[C@H]1CCS(=O)(=O)C1 13039646 PPQKEAKUVIIRTO-GJZGRUSLSA-N 407.488 2.294 0 40 HEAB COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)NC(C)C)c2)cc1OC 13063251 OKHQKQXMPFYTMA-UHFFFAOYSA-N 406.504 2.363 0 40 HEAB COc1ccccc1N1CCN(C(=O)CCNS(=O)(=O)c2cccc(C)c2)CC1 13097226 JBUGZLPPBKWXHM-UHFFFAOYSA-N 417.531 2.021 0 40 HEAB C[C@H](Oc1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 14694276 MPAJQHYHXYAIQH-AWEZNQCLSA-N 410.442 2.265 0 40 HEAB Cn1cc(-c2cc(C(=O)N3[C@H]4CC[C@@H]3CC(O)(c3ccc5c(c3)OCO5)C4)no2)cn1 19290754 YQYPIVYFEWATLR-XVQYUUQNSA-N 422.441 2.459 0 40 HEAB Cc1ncc(C(=O)N2CCC[C@H]2C(=O)c2cnn(-c3ccc(F)cc3)c2N)c(C)n1 19552464 LZJHJNZRWDZLSZ-SFHVURJKSA-N 408.437 2.488 0 40 HEAB Cc1cc(C(=O)Nc2cccc(NC(=O)CN3CCOCC3)c2)c2c(C)nn(C)c2n1 19662672 HBAPWZMXMNQXDH-UHFFFAOYSA-N 422.489 2.108 0 40 HEAB CN(C)C1(CNC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)CCCC1 19714621 IBZJQKXZPVWLTG-SFHVURJKSA-N 411.543 2.360 0 40 HEAB CN1CCN(C(=O)c2cccn(CC(=O)NC3CCCC3)c2=O)[C@@H](c2ccccc2)C1 19750170 SJAVXJGXETZBTP-OAQYLSRUSA-N 422.529 2.036 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)OCCO3)cc1 22227246 KSEKPRWUZBGGEK-UHFFFAOYSA-N 418.515 2.461 0 40 HEAB CC(=O)N[C@@H](CC(=O)N1C[C@H](C(=O)N(C)C)Oc2ccccc21)c1cccs1 22281974 CPKCKPQPJWLYBJ-WMLDXEAASA-N 401.488 2.198 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(Cc3cccs3)CC2)cc1NC(C)=O 23989570 OQCLIQMCVMYKIX-UHFFFAOYSA-N 409.533 2.222 0 40 HEAB CC(C)Nc1nc(Sc2cc(N(C)C)nc(Cl)n2)nc(N2CCOCC2)n1 27233669 LQWUVOMOPSIIGC-UHFFFAOYSA-N 410.935 2.189 0 40 HEAB COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)NC1CCN(C2CC2)CC1 29090347 LNGAQRWEMDWYPM-SFHVURJKSA-N 405.564 2.290 0 40 HEAB Cc1cc(NC(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)n(-c2ccccc2)n1 31706308 POEPMEUCOSUHKF-UHFFFAOYSA-N 417.425 2.110 0 40 HEAB C[C@H]1CN(S(=O)(=O)N2CCN(Cc3csc4ccccc34)CC2)C[C@H](C)O1 32895772 FLYJKUJMOBYBLF-HOTGVXAUSA-N 409.577 2.373 0 40 HEAB CC(=O)Nc1ccc(CC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 39978224 YLYDIRRUAKUFPD-HXUWFJFHSA-N 400.500 2.403 0 40 HEAB COc1cc2c(cc1OC)N(CN1CCN(c3ccc(C(C)=O)cc3)CC1)C(=O)C2=O 40118715 GJHAIWRFHUWGSJ-UHFFFAOYSA-N 423.469 2.215 0 40 HEAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(c2cncc(-n3cccn3)n2)CC1 48251721 PTBJUMIBWOSQKI-LJQANCHMSA-N 412.881 2.352 0 40 HEAB CN(C)S(=O)(=O)c1ccccc1CNCc1c[nH]nc1-c1ccc2c(c1)OCO2 48341078 BGLNRBAKDJIOIJ-UHFFFAOYSA-N 414.487 2.346 0 40 HEAB COCCNC(=O)CSc1ccccc1C(=O)OCCNC(=O)C1CCCC1 89414642 VYPLZTWMXHTHCL-UHFFFAOYSA-N 408.520 2.005 0 40 HEAB Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3cc(CO)ccc32)n1 95080119 CPMDOUSCVLDOOO-UHFFFAOYSA-N 411.506 2.120 0 40 HEAB CCOC(=O)N1CCc2nn(CC(=O)Nc3ccccc3C(F)(F)F)c(=O)cc2C1 96105697 QHEQDWXABZMOAX-UHFFFAOYSA-N 424.379 2.415 0 40 HEAB COc1ccc(CN2C(=O)N[C@@H](CCC(=O)NCc3ccccc3)C2=O)cc1OC 96222075 IEKKWPLAVCALBC-KRWDZBQOSA-N 411.458 2.221 0 40 HEAB biogenic COc1ccc(CN2C(=O)N[C@@H](CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC 96222898 XPIGWDFOMKDMAL-SFHVURJKSA-N 423.469 2.099 0 40 HEAB biogenic CCn1nc(C)c(CNc2c(N3CCN(Cc4ccccc4)CC3)c(=O)c2=O)c1C 101703796 SUEVGAYQVUVBTE-UHFFFAOYSA-N 407.518 2.050 0 40 HEAB Cc1ccccc1O[C@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224242917 RUCPILUGQZNQRT-MRXNPFEDSA-N 406.504 2.208 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)NC[C@](O)(c3ccco3)c3cccs3)cc21 225590628 HOQIHDVRYSNTDU-SFHVURJKSA-N 420.468 2.000 0 40 HEAB COc1cccc2c1OC1(CCN(C(=O)CN3CCOCC3)CC1)[C@H]1CCCO[C@H]21 257221744 DQIQHJQGKIAGKZ-GHTZIAJQSA-N 416.518 2.249 0 40 HEAB Cc1cnc(C(=O)NC[C@]2(c3ccccc3)CC[C@H](O)[C@@H](N3CCOCC3)CC2)cn1 257339661 ZCRAGMKJVYFELT-WPFOTENUSA-N 424.545 2.089 0 40 HEAB CC(C)c1ccc(S(=O)(=O)N(c2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 575423005 NIPKGFAZLCXPGW-MOPGFXCFSA-N 409.529 2.163 0 40 HEAB O=C(C[C@@H]1OC[C@H]2CN(c3cc(C(F)(F)F)ncn3)CC[C@@H]12)NCc1ccon1 585109663 YWQYZPSPSIEVBD-BNOWGMLFSA-N 411.384 2.031 0 40 HEAB CN(CCC(=O)N1CCC[C@@](O)(COc2ccc(F)cc2)C1)Cc1cccnc1 2037913117 SSFHOZJWFUPRNV-QFIPXVFZSA-N 401.482 2.475 0 40 HEAB O=C1N[C@H](S(=O)(=O)c2ccccc2)[C@H](O)N1c1ccc(OC(F)(F)F)cc1 1396038 LZDNDOFFVLHZQE-KGLIPLIRSA-N 402.350 2.233 0 40 HEAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2N)cc1 2376450 AOQHDPOFSDTGCA-UHFFFAOYSA-N 401.423 2.315 0 40 HEAB COc1ccccc1CCNC(=O)Cn1nc(-c2ccc(OC)c(OC)c2)ccc1=O 5388752 HKJXIYZKBPIJDD-UHFFFAOYSA-N 423.469 2.295 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CC1CCCCC1 7158948 TZBGVQKLFKTLRO-UHFFFAOYSA-N 412.508 2.398 0 40 HEAB CS(=O)(=O)CC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1 7916392 NJOLNNHMEHLTLC-QGZVFWFLSA-N 408.907 2.190 0 40 HEAB Cc1ccc(-n2nc(C)cc2NC(=O)CSc2nnnn2C[C@@H]2CCCO2)cc1 8324902 RSUOIKPJIIUUDN-INIZCTEOSA-N 413.507 2.385 0 40 HEAB CCc1ccc(NC(=O)[C@H]2CC(=O)N=C(N3CCN(c4ccc(F)cc4)CC3)N2)cc1 8758257 HYYLWQMEJHHSLE-HXUWFJFHSA-N 423.492 2.393 0 40 HEAB Cc1oc2cc3oc(=O)c(CC(=O)N[C@H]4C=CS(=O)(=O)C4)c(C)c3cc2c1C 8764402 ZXFUMABVPVBWPL-ZDUSSCGKSA-N 401.440 2.434 0 40 HEAB biogenic Cc1cnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)s1 9134812 UBVREFAVNXJVSX-LLVKDONJSA-N 423.545 2.496 0 40 HEAB COc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1 9283755 ILIASHKBFPDJRO-UHFFFAOYSA-N 424.906 2.300 0 40 HEAB O=C(CSc1nnc(NC2CC2)s1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9832129 QZDJHPNHELPMSX-AWEZNQCLSA-N 424.573 2.425 0 40 HEAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)NC1CCCC1)n2CC(C)C 10741144 RGXDYXTZSYLNGC-UHFFFAOYSA-N 403.527 2.334 0 40 HEAB CCc1cc(O)n2nc([C@H]3CCCN3C(=O)Cn3ncc4ccccc4c3=O)cc2n1 12154096 HIAMDEWXYHQMGV-GOSISDBHSA-N 418.457 2.071 0 40 HEAB COc1cc(CN(C)S(=O)(=O)c2ccc3sc(=O)[nH]c3c2)cc(OC)c1OC 12414093 LEIIGIXNBLDVCQ-UHFFFAOYSA-N 424.500 2.436 0 40 HEAB C[C@@H](NC(=O)Cn1nnn(-c2ccccc2)c1=O)c1ccc(Br)cc1 12870707 PAAPBNUCJBJKQS-GFCCVEGCSA-N 402.252 2.069 0 40 HEAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1cccc(Cl)c1 15047720 RFJQKZVTINUWPQ-IBGZPJMESA-N 415.877 2.405 0 40 HEAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)C1=O 16026118 OLHAMOLAGPFTLP-XMMPIXPASA-N 420.513 2.188 0 40 HEAB O=C1C[C@H](N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C(=O)N1C1CC1 18182686 WDDLRIULEVENIV-ZDUSSCGKSA-N 402.804 2.166 0 40 HEAB CSc1n[nH]c(-n2ccc3c(nnc4c(-c5ccc(F)cc5)c(C)nn43)c2=O)n1 19962728 ARLCFTFOJXXENL-UHFFFAOYSA-N 408.422 2.383 0 40 HEAB O=C(NCCNC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)c1ccc2[nH]ccc2c1 20736583 FLDRDPBWCZUHFX-MRXNPFEDSA-N 408.433 2.206 0 40 HEAB O=C(CCn1cnc2sccc2c1=O)Nc1ccc(CN2C(=O)CCC2=O)cc1 23054717 HQOVJUJNJAQEHF-UHFFFAOYSA-N 410.455 2.136 0 40 HEAB CCCCn1c(COC(=O)Cc2c(C)noc2C)nc2cc(S(N)(=O)=O)ccc21 24267435 ALWRSHIKEPJQMH-UHFFFAOYSA-N 420.491 2.375 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)Nc2nc3ccccc3nc2N2CCCC2)CC1 24964673 VGSZKNFPBLWSQE-UHFFFAOYSA-N 417.535 2.230 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1 27409739 OMEQWMSXUGDIFB-UHFFFAOYSA-N 404.488 2.045 0 40 HEAB CCOc1ccccc1CNC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1 30862686 LVBJYHNMHHNHPU-UHFFFAOYSA-N 406.504 2.172 0 40 HEAB Cc1cc(S(=O)(=O)N2CCC(c3nnc(N)o3)CC2)ccc1Br 36391023 ZSBSNYHZKXXVPZ-UHFFFAOYSA-N 401.286 2.291 0 40 HEAB C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(c1ccc(F)cc1)S(C)(=O)=O 38361181 CRFVXGLDNHPFLJ-KRWDZBQOSA-N 419.522 2.325 0 40 HEAB COc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccccc4Cl)cnc32)c1 44837154 ONLJKEUWSURRLI-UHFFFAOYSA-N 424.848 2.337 0 40 HEAB CCOc1ccccc1CNC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 44900180 FFHIMUZFIJUVDK-UHFFFAOYSA-N 418.515 2.345 0 40 HEAB COc1ccc(NC(=O)Cn2nc3c(Oc4cccc(OC)c4)nccn3c2=O)cc1 49008390 YGQUUZJVVYXRSE-UHFFFAOYSA-N 421.413 2.339 0 40 HEAB COc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2c(F)c1N1C[C@@H]2CCCN[C@@H]2C1 65742672 UGXNFVOVJRJWHB-XHDPSFHLSA-N 401.438 2.371 0 40 HEAB in-vitro CN1CCN(c2ccccc2NC(=O)Nc2cccc(NS(C)(=O)=O)c2)CC1 89382808 FLXIECZFYTUFIA-UHFFFAOYSA-N 403.508 2.454 0 40 HEAB CCN1CC[C@@]2(CN(Cc3cccnc3)CC23CCN(Cc2cnn(C)c2)CC3)C1=O 96036461 CSGLTHMSTJTJHX-XMMPIXPASA-N 422.577 2.152 0 40 HEAB CCN(CC)C[C@@H]1CCCC[C@@H]1N[C@@H](C)C(=O)N1CCN(c2ncccn2)CC1 97164315 CRRZLVCTTOYNLO-UFYCRDLUSA-N 402.587 2.004 0 40 HEAB COc1ccc(C)cc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 101166623 WOYULJCIKSXXKA-ZWKOTPCHSA-N 411.393 2.075 0 40 HEAB CN(C)C1(CNc2c(N3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CCCCC1 101697507 JOMRNSISCUZZKG-UHFFFAOYSA-N 410.562 2.281 0 40 HEAB CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NCCSc2ccc(Cl)cc2)C1 216392239 YMCLDKVBVJIHNB-ZDUSSCGKSA-N 405.973 2.067 0 40 HEAB COc1ccc(OC)c(N([C@@H](C)C(=O)NCc2ccc(F)cc2)S(C)(=O)=O)c1 220221396 JQBRSCHDAVAJIC-ZDUSSCGKSA-N 410.467 2.314 0 40 HEAB Cc1cc(C)cc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1 224090469 HFLGBCVPLINYLL-IBGZPJMESA-N 404.488 2.026 0 40 HEAB CSCC[C@@H](NC(C)=O)C(=O)NC1CCN(c2cc(-c3cccs3)[nH]n2)CC1 238819093 CEQCFFBXHRFMJJ-OAHLLOKOSA-N 421.592 2.481 0 40 HEAB Cc1c(S(=O)(=O)N2CCC(C(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)CC2)cnn1C 248071989 XUPRBKLOWCBTQM-KCMWZYNZSA-N 408.568 2.070 0 40 HEAB COC(=O)[C@@H]1C=CCN1C(=O)[C@H]1C[C@H]2CC[C@@]1(C)C[C@@]21NC(=O)c2ccccc2O1 253596407 QVIPMWWLZHLPJR-WVOUKGRQSA-N 410.470 2.271 0 40 HEAB COc1cc(CCC(=O)NCc2ccc([C@@H]3NC(=O)N[C@H]4OCCC[C@H]43)cc2)on1 257254468 KDEMYDMLQFFQEF-VDGAXYAQSA-N 414.462 2.039 0 40 HEAB CCS(=O)(=O)N1CCC[C@H](C(=O)NCc2nc(-c3ccccc3Cl)no2)C1 260507675 NGYSXSVQERPHQW-LBPRGKRZSA-N 412.899 2.068 0 40 HEAB CCOC(=O)C1=C(C)N=C2N=CNN2[C@H]1c1ccc(OCC(=O)N(CC)CC)cc1 334160491 FWAOLVOEWNHBMW-IBGZPJMESA-N 413.478 2.030 0 40 HEAB COCC[C@H](NC(=O)c1nnn(-c2ccc(Br)cc2)c1C1CC1)C(=O)O 557546952 KMONUXDINFPGOF-ZDUSSCGKSA-N 423.267 2.127 0 40 HEAB O=C(CO[C@@H]1CSC2(C1)CN(C(=O)c1ccc3c(c1)COC3)C2)N1CCCC1 575404709 UQDXGLCDEZARNW-SFHVURJKSA-N 402.516 2.056 0 40 HEAB Cc1cc(C)cc(S(=O)(=O)N2CC3(C[C@H](OCC(=O)N4CCCC4)CS3)C2)c1 575406700 ZZNZFXJHNOFPMN-KRWDZBQOSA-N 424.588 2.191 0 40 HEAB COc1ccc(CC(=O)N2C[C@@H]3CN(c4nc(C)nc5c4CCC5)C[C@H]3C2)cc1OC 1888900842 PFRXIUKLKQAABQ-QZTJIDSGSA-N 422.529 2.428 0 40 HEAB O=C(NCc1cccs1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 3007715 DZERIVKYRJQAMY-UHFFFAOYSA-N 411.483 2.061 0 40 HEAB CN(C(=O)CSc1nn(-c2ccccc2)c(=S)s1)[C@@H]1CCS(=O)(=O)C1 3355728 RZCKRELCBRKHLZ-GFCCVEGCSA-N 415.587 2.401 0 40 HEAB COc1ccc(/C=C/C(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCOCC1 3480937 FIBUYAWROUWTBN-CSKARUKUSA-N 402.472 2.368 0 40 HEAB CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1ccccc1N1CCOCC1 3541844 XKSZZLAYEFYDSN-UHFFFAOYSA-N 400.454 2.171 0 40 HEAB COc1ccc(Cn2nnnc2CN2CCC(n3nnc4cc(F)ccc43)CC2)cc1 4895522 YPGLCCBEYVYDPJ-UHFFFAOYSA-N 422.468 2.451 0 40 HEAB COC(=O)C1=NN(c2cccc(Cl)c2)[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 5023828 OIXQBWWUZLQPJW-DOTOQJQBSA-N 413.817 2.256 0 40 HEAB O=C(COC(=O)Cc1c[nH]c2ccccc12)NC(=O)Nc1ccc2c(c1)OCCO2 5400035 JBBXAAVBBADDLZ-UHFFFAOYSA-N 409.398 2.373 0 40 HEAB O=S(=O)(/C=C/c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 7985333 RQROLCDBBVZPIJ-XNTDXEJSSA-N 408.501 2.120 0 40 HEAB Cc1ccccc1N1C[C@H](C(=O)Nc2ccccc2C(=O)N2CCOCC2)CC1=O 8217293 JPNOYVHPQVWCAQ-QGZVFWFLSA-N 407.470 2.459 0 40 HEAB COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1S(=O)(=O)N(C)C 8724053 ZQCDIVNZQHWEPP-UHFFFAOYSA-N 424.475 2.224 0 40 HEAB CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)CCC(=O)O)[C@H](c2ccco2)C1 9060557 PIHLUDXCLREFLL-HNNXBMFYSA-N 405.432 2.194 0 40 HEAB COC(=O)c1ccc(OC[C@@H](O)CN(C)Cc2cccc(OC)c2OC)c(OC)c1 9375888 UXJURBLTFIKWAG-KRWDZBQOSA-N 419.474 2.371 0 40 HEAB Cc1cn2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc2n1-c1ccccc1O 9418905 VBLYHLJEMSMORA-UHFFFAOYSA-N 415.453 2.395 0 40 HEAB COc1cccc(-c2nc(SCc3ccccn3)c3c(=O)n(C)c(=O)n(C)c3n2)c1 9517571 ZISOUKHNMPZSNS-UHFFFAOYSA-N 421.482 2.390 0 40 HEAB COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)NC3CCCC3)C2=O)cc1OC 9576102 BZPCVETUQLWWSS-INIZCTEOSA-N 403.479 2.006 0 40 HEAB CC(=O)N1CCN(C(=O)[C@H]2[C@@H]3[C@H]2CC[C@@]32CC(=O)c3cc(Cl)ccc3O2)CC1 12087254 BXWWWXURMTUKLA-SDWXPCGYSA-N 402.878 2.391 0 40 HEAB COc1cc2cc(N)c(C3CCN(C(=O)[C@@H](C)Cn4cncn4)CC3)nc2cc1OC 12087981 BIICLURTKWCLCX-AWEZNQCLSA-N 424.505 2.468 0 40 HEAB CC[C@@H]1CCCCN1CC(=O)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1 12187051 SGICJFQFSNVWCW-GOSISDBHSA-N 412.534 2.015 0 40 HEAB CCOC(=O)c1cn[nH]c1S(=O)(=O)Nc1ccc(Sc2nccn2C)cc1 12740303 NVTCSJCUHGIBNK-UHFFFAOYSA-N 407.477 2.272 0 40 HEAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C[C@]23C=C[C@H]1O3 12894580 NLDQLSMOJYDIMK-RKCFAAOBSA-N 404.422 2.336 0 40 HEAB biogenic CN1CCN(c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4Cl)C3)cn2)CC1 12918228 FVHNCKRHSAUIOB-OAHLLOKOSA-N 413.909 2.478 0 40 HEAB Cc1ccc(O[C@H](C)C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1 12979777 OWANFMBSKMOZDC-OAHLLOKOSA-N 424.544 2.161 0 40 HEAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1ccc(-n2cccn2)nc1 12998779 BGGFEHPWKSISCQ-UHFFFAOYSA-N 413.459 2.010 0 40 HEAB CC1=C(C(=O)N2CCN(C)CC2)[C@H](c2cccc(Br)c2)n2ncnc2N1 13552764 UWQZAHAFQLGSRS-INIZCTEOSA-N 417.311 2.104 0 40 HEAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N1CCC(Cc2ccccc2)CC1 14212529 XFGBAHZYJMQENR-UHFFFAOYSA-N 424.545 2.329 0 40 HEAB CSc1ccccc1C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 16179707 IQLCZCUCUGPHRX-UHFFFAOYSA-N 400.529 2.436 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2Cl)cc1OC 16187967 OIHBHZUCVHTQSF-UHFFFAOYSA-N 412.895 2.294 0 40 HEAB Cn1cc(-c2ccc([C@@H]3CN(C(=O)Cn4cnc5ccccc54)CCO3)nc2)cn1 19693814 LWCFLOMVVUSSKL-NRFANRHFSA-N 402.458 2.432 0 40 HEAB Cc1nc([C@@H]2CCCCN2C(=O)c2ccc(N3CCN(C)CC3)cc2)ncc1C(N)=O 19764553 MCGOVRORGOAAOJ-FQEVSTJZSA-N 422.533 2.003 0 40 HEAB COc1ccc(-c2nc3n(n2)[C@H](CC(=O)Nc2ccc(OC)cc2OC)C(=O)N3)cc1 20746065 QWSGABYPABRJEG-MRXNPFEDSA-N 423.429 2.493 0 40 HEAB Cc1noc(COc2ccccc2OCCN2CCN(C(=O)c3ccco3)CC2)n1 22521202 YTBNVURGFJEYKD-UHFFFAOYSA-N 412.446 2.387 0 40 HEAB Cc1ccc(Cl)c(NC(=O)CN2CCN(CC(=O)N3CCCC3)CC2)c1Cl 22935571 CWTNDHIYIPEFHT-UHFFFAOYSA-N 413.349 2.480 0 40 HEAB CON(C)C(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1 24454641 CZYJTRFFYACQCO-HNNXBMFYSA-N 404.492 2.133 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cc1csc2nc(C)cn12 24969205 HTVMVUNZBLZWMI-UHFFFAOYSA-N 408.505 2.144 0 40 HEAB CN(C)S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1 25205697 GKCNUYNGTHKLES-UHFFFAOYSA-N 424.526 2.466 0 40 HEAB CC(=O)NCc1ccc(S(=O)(=O)NC[C@H](C(C)C)N2CCC(C)CC2)s1 30422112 ADZITVHQFUVINT-QGZVFWFLSA-N 401.598 2.419 0 40 HEAB COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)[nH]1 31652216 NQJLZLZPERLKCQ-UHFFFAOYSA-N 418.453 2.335 0 40 HEAB COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2N=C1O 32123886 WNRQIPPPHSITPJ-MSOLQXFVSA-N 409.442 2.067 0 40 HEAB biogenic CC[C@@]1(C)C(=O)N(CC(=O)NC2CCCCC2)C(=O)N1CC(=O)NC1CCCCC1 32815370 XLRSBYVVFIFGCU-QFIPXVFZSA-N 420.554 2.317 0 40 HEAB CCCCCc1ccc(NC(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1 48325643 WHLNRXDCPUEXDR-UHFFFAOYSA-N 424.567 2.146 0 40 HEAB CNC(=O)c1ccc(CNS(=O)(=O)c2cc(Br)cnc2Cl)cc1 56036968 JYZMPCAATZBIGG-UHFFFAOYSA-N 418.700 2.336 0 40 HEAB COc1ccccc1N1CC[C@@H](CNC(=O)[C@H](C)Sc2nnnn2C2CC2)C1 70005302 SNDJVBZAGWYXLP-KBPBESRZSA-N 402.524 2.140 0 40 HEAB Cn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccccc3)cc2)[C@H]1CO 72321480 GNMUGJYTZLCSLX-DENIHFKCSA-N 420.469 2.133 0 40 HEAB biogenic,in-vitro CCc1nnc(Nc2cccc([C@H]3CCCN3C(=O)CN3CCOCC3)n2)s1 72375326 UOSUPQXLLMPAFC-OAHLLOKOSA-N 402.524 2.235 0 40 HEAB C[C@@]1(C2CCN(C(=O)Nc3nc(-c4ccccc4)ns3)CC2)NC(=O)NC1=O 89917269 SVVRHNZRLCDDNJ-SFHVURJKSA-N 400.464 2.047 0 40 HEAB COCCOc1ccc(C(=O)N2CC(S(=O)(=O)c3ccc(OC)cc3)C2)cc1 96377981 UKJWKWPHIWEOCF-UHFFFAOYSA-N 405.472 2.019 0 40 HEAB CC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3cccc(F)c3)c(=O)n12 100895670 ITXLBQUSDSNACF-PKTJSZOLSA-N 408.454 2.414 0 40 HEAB CCOC(=O)N1CCC(NC(=O)[C@@H](CC(C)C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1 102396068 KAKPEJOQXWUHDJ-FGTMMUONSA-N 419.522 2.089 0 40 HEAB C[C@@H](O)c1ccc(C2(CNC(=O)C3CCN(S(C)(=O)=O)CC3)CCCC2)s1 225681994 BBJAVUSFWOOWBK-CQSZACIVSA-N 414.593 2.401 0 40 HEAB Cc1n[nH]c(C)c1CCC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(N)=O)C1 257258656 KUYOJLNDSXCCLT-KXBFYZLASA-N 402.470 2.270 0 40 HEAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)c1cccc(CN)c1 257297773 RISZRKBNPRUCKC-HSZRJFAPSA-N 405.502 2.192 0 40 HEAB O=C(CSc1nc2ccccc2s1)N[C@H]1CCN(c2ccc3nncn3n2)C1 390832043 WTLPIXHLAWDOOF-LBPRGKRZSA-N 411.516 2.221 0 40 HEAB COc1ccc(CNC(=O)c2ccccc2NC(=O)C(=O)NCc2ccccn2)cc1 408709448 AAEVYXAMBIKDHE-UHFFFAOYSA-N 418.453 2.275 0 40 HEAB C[C@H]1Oc2ccc(NC(=O)c3cccc(S(=O)(=O)NC4CC4)c3)cc2NC1=O 512580870 DZNBFABVEXHGRL-LLVKDONJSA-N 401.444 2.099 0 40 HEAB Cc1cccc(S(=O)(=O)NCCC(=O)NCc2nccnc2-c2ccoc2)c1 575621575 ZCTXRKGDJRGHCE-UHFFFAOYSA-N 400.460 2.030 0 40 HEAB Cc1cncnc1N1CCC2(CC[C@@H](CNC(=O)CC3CCOCC3)OC2)CC1 585101216 OMXADUZUUFZYRY-IBGZPJMESA-N 402.539 2.484 0 40 HEAB COc1ccccc1CC(=O)N(C)C1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1 1565523559 SORIKIDUJXKQHU-UHFFFAOYSA-N 408.506 2.320 0 40 HEAB O=C(NCC1CC1)c1nnc2n1CCCC21CCN(C(=O)c2cc(C3CC3)on2)CC1 1565553914 HEYQSSDEMPIEDM-UHFFFAOYSA-N 424.505 2.251 0 40 HEAB O=C(CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)N1CCc2[nH]c3ccccc3c2C1 2126679 KYJQSBPGHQUQST-SJORKVTESA-N 402.498 2.334 0 40 HEAB biogenic CC(C)CNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 4160509 KOYFYLVMEGCQAS-UHFFFAOYSA-N 405.520 2.014 0 40 HEAB COCCCn1c(C)c(C)n2c3c(=O)n(Cc4cccc(C)c4)c(=O)n(C)c3nc12 4912391 ZAEBNTZYSRBYMM-UHFFFAOYSA-N 409.490 2.159 0 40 HEAB CC(C)CCN1N=C(c2ccc(Cl)cc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C 5148107 FJJGZLMCLVNUBV-UHFFFAOYSA-N 414.897 2.358 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)N1CCc2ccccc21 6598821 DFBSNMHGMMTNET-HXUWFJFHSA-N 416.499 2.122 0 40 HEAB COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C 6613219 SSGIAVPOWJJNSS-UHFFFAOYSA-N 422.478 2.197 0 40 HEAB CC1(C)Cc2c(sc3c2c(=O)n(CCO)c(=O)n3Cc2ccc(F)cc2)CO1 6662610 AWOOVVKZCDDZQG-UHFFFAOYSA-N 404.463 2.256 0 40 HEAB Cc1ccccc1-n1nnnc1SCC(=O)N[C@@H]1CCN(Cc2ccccc2)C1 7587687 ZCFFJTQYCYTNMU-GOSISDBHSA-N 408.531 2.454 0 40 HEAB O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1ccc(S(=O)(=O)N2CCCC2)cc1 8037746 JZAIFYAPDRWYGF-HXUWFJFHSA-N 413.543 2.475 0 40 HEAB Cc1cc(-c2ccccc2)nc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1 8127694 QUJGZUKIBZDJAE-UHFFFAOYSA-N 409.471 2.194 0 40 HEAB CC(=O)Nc1cccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)c1 9416513 ONTUQODCBOETGI-UHFFFAOYSA-N 420.404 2.318 0 40 HEAB Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(F)ccc1F 10229502 JEINPKBFIAXBPR-UHFFFAOYSA-N 407.402 2.347 0 40 HEAB O=C1CN(CCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 12002192 CFJILRTYGXTRLD-MOPGFXCFSA-N 404.919 2.397 0 40 HEAB Cc1ccc(C)c(NC(=O)CN2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)c1 12538211 IERWTZWLCDRTAE-NRFANRHFSA-N 409.486 2.368 0 40 HEAB CCOc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cn(C)c(=O)n(C)c2=O)cc1 12545591 XVXUHEVYPPFXBZ-IBGZPJMESA-N 406.442 2.254 0 40 HEAB C[C@@H]1CC(=O)c2c(OCC(=O)N3CCN(C(=O)c4ccco4)CC3)ccc(F)c21 12798832 BORDUUPLHAFGKE-CYBMUJFWSA-N 400.406 2.472 0 40 HEAB CCOc1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)N3C[C@H](C)O[C@H](C)C3)CC2=O)cc1 14157222 QMPADFXRWZXNJH-TWMKSMIVSA-N 418.490 2.006 0 40 HEAB COc1cc(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c(OC)cc1Cl 15474647 OEXCTODOSVCMQC-UHFFFAOYSA-N 423.878 2.425 0 40 HEAB Cc1ccc([C@@H](CNC(=O)c2ccc(-n3nnnc3C)cc2)N2CCOCC2)cc1 19717019 FLDIKTIKODGQHM-OAQYLSRUSA-N 406.490 2.082 0 40 HEAB NC(=O)[C@@]1(Cc2cc(C3CCCCC3)no2)CCN(C(=O)c2n[nH]c3c2CCC3)C1 19739152 UTXXSXTZPCBSGH-JOCHJYFZSA-N 411.506 2.494 0 40 HEAB O=C1[C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(F)cc1 20478052 CGMVJJVYKAKVQY-VDNWNZSNSA-N 409.392 2.396 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2ccc(C)cc2)cc1 22228659 YLOAKVADEFSATQ-UHFFFAOYSA-N 417.531 2.323 0 40 HEAB COC[C@@H](C)NC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 22232841 XDRWUSGGICYGQG-OAHLLOKOSA-N 424.494 2.322 0 40 HEAB O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)Nc1ccc(N2CCCC2)nc1 22326871 ZUJJBXXJVSWCSW-UHFFFAOYSA-N 410.446 2.267 0 40 HEAB COc1ccc(OC[C@@H](C)NC(=O)CN(c2ccccc2C)S(C)(=O)=O)cc1 22432085 FXNUOJJDLJFKGN-MRXNPFEDSA-N 406.504 2.353 0 40 HEAB Cn1c(=O)n(CC(=O)c2ccc(F)cc2)c(=O)c2c3c(cnc21)C(=O)CC(C)(C)C3 22610605 ZFSBHFUMADTTIC-UHFFFAOYSA-N 409.417 2.272 0 40 HEAB O=S(=O)(/C=C/c1ccccc1)N1CCN(C[C@H](O)COCc2ccccc2)CC1 23388920 GOPYWYHMVQOUGZ-GSTVHYHFSA-N 416.543 2.182 0 40 HEAB O=c1[nH]c2ccc(S(=O)(=O)Oc3ccc(Oc4ccccn4)cc3)cc2[nH]c1=O 25510436 KUPLNSANTGFWBD-UHFFFAOYSA-N 411.395 2.171 0 40 HEAB CN(C)[C@H](CNC(=O)[C@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1)c1ccsc1 25816222 HGLAQTAOYCZVRG-KURKYZTESA-N 421.563 2.449 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2Cn1nnn(C(C)(C)C)c1=S 26640120 KGLIMPIVXBSXPX-UHFFFAOYSA-N 410.569 2.225 0 40 HEAB CNC(=O)NC(=O)[C@H](c1ccccc1)N1CCN(C(=O)c2cc3ccccc3o2)CC1 26731799 IFHSVYPRDALURY-FQEVSTJZSA-N 420.469 2.388 0 40 HEAB Cc1ccc(-c2nc(C(=O)NCCCN3CCN(c4ncccn4)CC3)cs2)o1 31276426 GXFRTVHQEDHWSN-UHFFFAOYSA-N 412.519 2.444 0 40 HEAB O=C(NCCNc1cnn(CCOc2ccccc2)c(=O)c1Cl)c1ccco1 32829401 USFDBWIHCGGZOW-UHFFFAOYSA-N 402.838 2.411 0 40 HEAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)CC1 36398750 XJHNDMMUTYMZMT-UHFFFAOYSA-N 407.923 2.457 0 40 HEAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cccnc1 36579980 PFWFDYWHPFKBKC-QUCCMNQESA-N 405.458 2.246 0 40 HEAB biogenic COC(=O)c1ccc(COC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)o1 39211067 RAIOHNUOXRTAPI-KRWDZBQOSA-N 409.460 2.421 0 40 HEAB O=C(COCCOc1ccccc1)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 40131053 LMJFKMKGFKUUQY-MRXNPFEDSA-N 409.529 2.359 0 40 HEAB O=C(NCc1cccnc1)[C@@H]1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)C1 40266847 MEWRRHVCTBLBBE-CYBMUJFWSA-N 405.384 2.071 0 40 HEAB COc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccc(C)cc4C)cnc32)c1 40478135 BSPIOMDWDBZDPS-UHFFFAOYSA-N 418.457 2.300 0 40 HEAB CCC1CCC2(CC1)NC(=O)N(CC(=O)NCCCN1C[C@@H](C)C[C@@H](C)C1)C2=O 48270697 HTBVRFMKKRPUNO-RPIYSHSISA-N 406.571 2.361 0 40 HEAB Cc1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c2cnn(C3CCCC3)c2n1 71279790 STMWWQLGJKRLHS-UHFFFAOYSA-N 413.503 2.432 0 40 HEAB CN(C)C(=O)[C@H]1CN(Cc2ccc(F)c(F)c2)C[C@@]12COc1ccccc1C(=O)N2 72334337 JXARLDCGGVOHBX-OPAMFIHVSA-N 415.440 2.046 0 40 HEAB O=C(c1cc(Br)ccc1-n1ncnn1)N1CC[C@@]2(O)CCCC[C@H]2C1 94993209 OKHWUNWWGOJHHN-SJCJKPOMSA-N 406.284 2.192 0 40 HEAB CC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@@H](O)c2ccco2)c1 97260280 GTQLLLWKARBULK-OAHLLOKOSA-N 400.884 2.425 0 40 HEAB O=C(O)Cn1cc([C@H](C(=O)O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2ccccc21 217542302 BSWHODCVYKHVQU-ZCCHDVMBSA-N 421.453 2.133 0 40 HEAB COc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C 223108871 KHQNRVXKDCOSJH-UHFFFAOYSA-N 424.544 2.007 0 40 HEAB Cc1cc(C)cc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3ccc(C)cc3O2)c1 224092957 QBVGZLAHFGBMGW-HXUWFJFHSA-N 418.515 2.334 0 40 HEAB CCS(=O)(=O)Nc1ccc(C(=O)NCc2cccc(CN3CCOCC3)c2)cc1 224728715 GFDGOGUDBQCLEZ-UHFFFAOYSA-N 417.531 2.210 0 40 HEAB CCOCCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 224768483 PGOWQUCOVOOZJZ-UHFFFAOYSA-N 404.901 2.149 0 40 HEAB CCSc1nnc(NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)s1 225591373 UVEHTFFLHAIGCQ-JTQLQIEISA-N 416.550 2.452 0 40 HEAB CCN(Cc1ccncc1)C[C@]1(O)CCCN(C(=O)c2sc(N)nc2C)CC1 257338516 YXUJNMZNGHJTEM-FQEVSTJZSA-N 403.552 2.308 0 40 HEAB O=C(NCC1CC1)[C@@]12CCCN(Cc3ccccn3)C[C@H]1CN(c1ncccn1)C2 306135603 OVOJKVJXPMIZTI-WMZHIEFXSA-N 406.534 2.116 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccccc1C(F)(F)F 408651439 AYAZTVQYWJBPJN-NXKWAJLKSA-N 424.375 2.218 0 40 HEAB Cc1ccc(-n2nc(C(=O)N3CCC(CS(N)(=O)=O)CC3)c3c2CCC3)c(C)c1 523707625 MMFUEZZHZAMDNN-UHFFFAOYSA-N 416.547 2.119 0 40 HEAB CCc1nnc(Nc2cnc([C@@H]3CCCN(C(=O)/C=C/c4ccnn4C)C3)cn2)s1 585292251 KABAWQCXJXTLDB-PSKZRQQASA-N 424.534 2.787 0 40 HEAB CC(C)Cc1ccc([C@@H](C)C(=O)OCCOCC(=O)OCCOCC(=O)O)cc1 725413550 VBCDVYOPDUKFBE-MRXNPFEDSA-N 410.463 2.193 0 40 HEAB C[C@@H](SCc1nc(O)c2ccccc2n1)C(=O)N1CCC[C@H](c2nnc(N)o2)C1 1642472602 FIIQOBCAIOYWRE-NEPJUHHUSA-N 414.491 2.329 0 40 HEAB O=C(C1CCOCC1)N1CCCN(c2ccc3nnc(-c4cccc(F)c4)n3n2)CC1 1775974788 QEBNVUOQIMMODZ-UHFFFAOYSA-N 424.480 2.396 0 40 HEAB Cc1nnc2ccc(N3C[C@@H]4CN(C(=O)c5ccc(C(F)(F)F)nc5)C[C@H]4C3)nn12 1888890310 UJXNGDLNKVSZCM-ZIAGYGMSSA-N 417.395 2.055 0 40 HEAB COCCn1c(SCC(=O)c2ccc(CNC(C)=O)o2)nc2ccccc2c1=O 3446859 XKWXRHXCBMAOCQ-UHFFFAOYSA-N 415.471 2.247 0 40 HEAB Cc1c(NC(=O)COC(=O)c2ccc(Cl)nc2)c(=O)n(-c2ccccc2)n1C 3474089 OHPZHXXTSBANDL-UHFFFAOYSA-N 400.822 2.328 0 40 HEAB CCOCCCn1c(C)cn2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc12 4370731 MTHBVOIZBQDTEH-UHFFFAOYSA-N 409.490 2.127 0 40 HEAB CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(C(=O)NCc2ccccc2)CC1 4897644 AMLOZRKBNQGIPW-QFIPXVFZSA-N 422.529 2.224 0 40 HEAB COC(=O)C1=C(C)NC(=O)[C@@]1(NC(=O)c1cccc(C(F)(F)F)c1)C(F)(F)F 5180120 ITVHVJOLATUGPA-CQSZACIVSA-N 410.270 2.313 0 40 HEAB COC(=O)CCc1c(C)nn(-c2ccc(C(=O)OCC(=O)NC(C)C)cc2)c1C 7937288 GRACVWLIHKOQDB-UHFFFAOYSA-N 401.463 2.276 0 40 HEAB C[C@H]1C[C@H](OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C(=O)O1 8392457 DEEVWEGBGWFJPC-NHYWBVRUSA-N 401.868 2.375 0 40 HEAB O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)Nc1ccc(Cl)cc1 9001330 NGVGETVJKMNBLK-UHFFFAOYSA-N 421.844 2.294 0 40 HEAB CC(=O)N1C[C@@H](C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)Oc2ccccc21 9337324 BJEIIKLKZAKDCW-NRFANRHFSA-N 413.518 2.442 0 40 HEAB COc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(C)(=O)=O)cc1 9392292 CYADBDUMKFDCAT-SFHVURJKSA-N 423.516 2.177 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(F)cc2)n2nnnc2N1 10232172 TWCBWBFINJICTK-MRXNPFEDSA-N 424.348 2.045 0 40 HEAB COc1cc(OC)cc(C(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)c1 11154426 QQKRYSWLYHRKLH-UHFFFAOYSA-N 404.488 2.287 0 40 HEAB COC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2nc(C)c(C)s2)c1 12711905 SDBMKACMAKKKFK-UHFFFAOYSA-N 404.477 2.253 0 40 HEAB O=C(CCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)N[C@@H]1C=CS(=O)(=O)C1 13573218 GHCMOMYPQOKBBV-PWZGBMQVSA-N 418.496 2.096 0 40 HEAB COc1ccc(OC)c(N(CC(=O)NCCCc2ccccc2)S(C)(=O)=O)c1 13668646 VFIBXHNQULMUIZ-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB C[C@H](NC(=O)COC(=O)c1csc(S(N)(=O)=O)c1)c1cc2ccccc2o1 18388943 LALUESLQWDVAKT-JTQLQIEISA-N 408.457 2.176 0 40 HEAB COc1cccc(-n2nnc(C(=O)Nc3cc4c(cc3C)n(C)c(=O)n4C)c2C)c1 19125858 DNXINYICWSMDKI-UHFFFAOYSA-N 406.446 2.335 0 40 HEAB C[C@@H]1C[C@H]1C(=O)N1CCCC[C@@H]1c1nc(=O)c2c([nH]1)CN(Cc1ccncc1)CC2 19463393 GQEJABFVPSXWEN-XFQXTVEOSA-N 407.518 2.433 0 40 HEAB CCc1nc(C)cc(N2CCN(C(=O)[C@H](C)N3C(=O)[C@H](C)Oc4ccccc43)CC2)n1 19523124 KQAAZZYVRODMKC-IRXDYDNUSA-N 423.517 2.199 0 40 HEAB CN(C)c1cc(CNC(=O)Cc2ccc3c(c2)OCCO3)nc(-c2cccnc2)n1 19584519 YNVDVAHXRZJZQH-UHFFFAOYSA-N 405.458 2.235 0 40 HEAB CCn1cc(-c2cc(C(=O)Nc3ccc(N4CCCS4(=O)=O)cc3)no2)cn1 19665287 IKECVHCYSGWCIB-UHFFFAOYSA-N 401.448 2.350 0 40 HEAB Cn1cc(C(=O)NCc2ccccn2)c(CC2CCN(C(=O)c3ccncc3)CC2)n1 19759282 GDZXFOZNOMUODY-UHFFFAOYSA-N 418.501 2.235 0 40 HEAB COc1ccc(NC(=O)c2cnc([C@@H]3CCN(C(=O)c4cnccn4)C3)nc2C)cc1 19766074 FCSOGFVUWMFAPF-OAHLLOKOSA-N 418.457 2.466 0 40 HEAB Cc1ncc(C(=O)N2CCOCC2)c([C@@H]2CCCN2C(=O)c2ccnn2C(C)C)n1 19766754 QIDWECCPCQCDMW-KRWDZBQOSA-N 412.494 2.012 0 40 HEAB O=C(NCCN1CCOCC1)c1ccc(=O)n(Cc2c(Cl)cccc2Cl)c1 20404780 RJVMXSXELVJJOP-UHFFFAOYSA-N 410.301 2.265 0 40 HEAB CSc1nc(SCC(=O)N2CCOCC2)c2c3c(sc2n1)CN(C)CC3 20443932 BDNYESOLHNWJEK-UHFFFAOYSA-N 410.590 2.352 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)N3CCN(C(=O)C4CCCCC4)CC3)CC2=O)c1 20718453 AUWDSFOAAIRVEM-SFHVURJKSA-N 413.518 2.299 0 40 HEAB COc1cc(CNC(=O)CN(c2cccc(C)c2)S(C)(=O)=O)cc(OC)c1OC 22327295 BHOJJKFKASMECF-UHFFFAOYSA-N 422.503 2.103 0 40 HEAB CN(C)S(=O)(=O)c1ccc(CNC(=O)c2cccnc2OCC(F)(F)F)s1 24679196 QJHKHZHIORYPTH-UHFFFAOYSA-N 423.438 2.265 0 40 HEAB CC(=O)N[C@@H](CC(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)c1ccc(C)cc1 25342034 KNYFPDUNEYGHBV-QFIPXVFZSA-N 423.513 2.351 0 40 HEAB CC(C)(CNC(=O)NCc1ccc(C(=O)N2CCCCC2)cc1)N1CCOCC1 32862845 FSXJSPHGZATFLE-UHFFFAOYSA-N 402.539 2.223 0 40 HEAB COc1cccc(C[C@H](C(=O)NC[C@H](C)Cn2nc(C)cc2C)n2nnnc2C)c1 48326575 ABMALRWORGZCCU-VBKZILBWSA-N 411.510 2.040 0 40 HEAB C[C@@H](NC(=O)CCSc1ccccc1Br)C(=O)N1CCOCC1 58169176 HHYZJMFQDSQLMG-GFCCVEGCSA-N 401.326 2.295 0 40 HEAB CCN1c2ncccc2C(=O)NC12CCN(C(=O)[C@@H](C)Cn1nc(C)cc1C)CC2 72347132 GERMYILMSIBLBB-HNNXBMFYSA-N 410.522 2.120 0 40 HEAB COc1ccc(OC)c([C@H](C)NC(=O)CN2CCC([C@H](O)c3nccn3C)CC2)c1 89904592 IORWHUMIWBMVIQ-BTYIYWSLSA-N 416.522 2.060 0 40 HEAB COC(=O)[C@]1(NC(=O)CCn2c(S)nnc2-c2cccc(C)c2)CCSC1 95444099 IBIHOILCUOWUHT-SFHVURJKSA-N 406.533 2.097 0 40 HEAB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc4c(c3)ncn4C)N=C2O)cc1 95480105 AYVOXGOHFGQYIF-KRWDZBQOSA-N 407.430 2.236 0 40 HEAB C[C@H](C[S@@](C)=O)N(C)C(=O)[C@@H]1CCN(c2ccccc2Br)C1=O 96012179 PDRHAWRPNVKJQE-WCBZVUCDSA-N 401.326 2.027 0 40 HEAB COc1ccccc1CCNC(=O)CN1C=Cc2cc(OC)c(OC)cc2CC1=O 96116019 UIIJQJPOTSLMLL-UHFFFAOYSA-N 410.470 2.427 0 40 HEAB biogenic COc1cccc(CCN2C[C@H]3CCN(C(=O)C4CCC4)CC[C@H]3S2(=O)=O)c1 96145504 CZNBPIOFAIEDBY-UYAOXDASSA-N 406.548 2.290 0 40 HEAB COc1cccc(NC(=O)N2CCC3(CC2)CN(C(C)=O)C[C@]32CCN(C)C2=O)c1 96262619 XPDJDYSESUYEFN-QFIPXVFZSA-N 414.506 2.020 0 40 HEAB Cc1nn(C)c(C)c1CCC(=O)N1[C@H]2CC[C@H]1c1cnc(N3CCC[C@H](O)C3)nc1C2 100121260 OYWCSWXGZLBVLV-FIKGOQFSSA-N 424.549 2.009 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21)Nc1ccc(F)cc1 101165622 ZDQTVERLMUXYAC-HZPDHXFCSA-N 401.785 2.411 0 40 HEAB C[C@@H](Cn1cc(Br)cn1)C(=O)Nn1c(S)nc2ccccc2c1=O 102004023 SPILQNQQAJGVEK-VIFPVBQESA-N 408.281 2.051 0 40 HEAB Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2ccccc21 104992732 KIBHSZAYIAORBB-FMQUCBEESA-N 417.512 2.002 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NC(C)C)cc1 223259566 OAFSYJGOZSVIBG-UHFFFAOYSA-N 419.503 2.093 0 40 HEAB CCSc1nnc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)s1 224318132 ZGTCXHURGARZQT-GFCCVEGCSA-N 414.534 2.124 0 40 HEAB Cc1ccc(C(C)(C)NC(=O)[C@@H]2CN(Cc3nc(O)c4ccccc4n3)CCO2)cn1 544822759 WODJWALKYZEEGI-IBGZPJMESA-N 421.501 2.291 0 40 HEAB Cn1cc([C@@H]2CN(S(=O)(=O)c3ccc4oc(=O)n(C)c4c3)Cc3ccccc32)cn1 575619586 NLYZTDKAMRKSTP-SFHVURJKSA-N 424.482 2.201 0 40 HEAB COC[C@@H]1CC2(CCN(C(=O)CCc3cncnc3)CC2)CN1Cc1cccnc1 585103248 AWUKOVWDJZWHEU-NRFANRHFSA-N 409.534 2.334 0 40 HEAB Cc1c(C(=O)N2CCCN(c3ccc4nnc(C)n4n3)CC2)cnn1-c1ccccc1 1775967530 VMYJKHZEDMXLNL-UHFFFAOYSA-N 416.489 2.279 0 40 HEAB Cc1cc(N2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)nc(C2CC2)n1 1775973740 RYXSPJHTIIVNAN-UHFFFAOYSA-N 404.400 2.446 0 40 HEAB Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCCC3)c(=O)[nH]c2c1C 889747 XNYAVFVIOUSCIH-XLIONFOSSA-N 408.506 2.496 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)N2CCC(n3nnc4cc(F)ccc43)CC2)c1 1380790 QWLMBMDCJGZWRG-UHFFFAOYSA-N 418.450 2.383 0 40 HEAB CCOC(=O)CNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(C)cc1 2508611 XQJBRTURUJZSCK-UHFFFAOYSA-N 411.487 2.409 0 40 HEAB CCOC(=O)c1c(NC(=O)CN2C(=O)CS[C@H](C)C2=O)sc2c1CCCC2 2711191 XXQHIKPNHKNZAJ-SNVBAGLBSA-N 410.517 2.233 0 40 HEAB CC(C)[C@@H](C(=O)OCC(=O)N1CCc2ccccc21)N1C(=O)c2ccccc2C1=O 3332450 REDVBDKCZDOBPK-FQEVSTJZSA-N 406.438 2.440 0 40 HEAB COc1ccc(CNC(=O)COC(=O)c2cncc(Br)c2)cc1OC 3488619 QXTKOEYXSHEPAR-UHFFFAOYSA-N 409.236 2.335 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)O[C@@H](C)C(=O)N2CCc3ccccc32)cc1 4287186 RQFZVUJVRCKGHG-INIZCTEOSA-N 416.499 2.137 0 40 HEAB Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nccs1 4503599 WNQIRTXRYIUQMP-UHFFFAOYSA-N 406.468 2.072 0 40 HEAB C[C@@H]1C[C@@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)C1 4930042 HTSCBTZKVJGAOL-HUUCEWRRSA-N 413.497 2.099 0 40 HEAB CC[C@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)c1ccccc1 4930320 MXOVHPDYIXIZIR-KRWDZBQOSA-N 423.517 2.081 0 40 HEAB CC(=O)c1ccccc1NC(=O)COC(=O)/C(=C/c1ccccc1)n1nnnc1C 5210659 MNPBEDOQLCVUSN-UNOMPAQXSA-N 405.414 2.364 0 40 HEAB COc1ccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)cc1 5254408 USTGDLQYOYNPST-UHFFFAOYSA-N 416.547 2.423 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1NC(C)=O 6316325 OKXRCVGKEBYLMN-UHFFFAOYSA-N 405.476 2.291 0 40 HEAB O=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@@H]2C(=O)N(Cc3ccco3)C[C@]23C=C[C@H]1O3 6624434 HIZDGMOITDTFEJ-OOICKAIWSA-N 417.465 2.402 0 40 HEAB biogenic O=C(Nc1ccccc1)C1CCN(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)CC1 8229623 VKHDLSKQNYHHOB-UHFFFAOYSA-N 412.490 2.118 0 40 HEAB O=C1/C(=C/N[C@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1ccc(F)cc1 8519936 CNZQSKLPYQXAIU-BGARDKSCSA-N 400.431 2.130 0 40 HEAB CCN(CC)C(=O)CSC(Nc1ccc(C)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974328 LZMYCZDVBKAQNB-UHFFFAOYSA-N 418.519 2.271 0 40 HEAB COCCn1c2ccccc2n2c(=O)n(CC(=O)N3c4ccccc4C[C@H]3C)nc12 12117698 DNKCIPUMERMNFK-OAHLLOKOSA-N 405.458 2.075 0 40 HEAB COc1ccc(OCCNC(=O)c2cccc(N3CCCCS3(=O)=O)c2)cc1 12194442 ZWRIJFOYHYQNFL-UHFFFAOYSA-N 404.488 2.434 0 40 HEAB CCCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CCc1ccccc1)c(=O)n2C 12231491 WUNOSVBCAQMSMJ-UHFFFAOYSA-N 406.490 2.352 0 40 HEAB CN(Cc1nc2ccccc2n1C(F)F)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O 12823442 HXOCYURGSZDNBL-UHFFFAOYSA-N 413.384 2.093 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)NCc3ccccc3)CC2)cc1 12853932 FDDXYRCVOVPQJL-UHFFFAOYSA-N 401.532 2.008 0 40 HEAB NC(=O)[C@H]1Cc2ccccc2CN1CC(=O)NCc1ccccc1OC(F)(F)F 12940059 GAXPWQATPYSNOZ-MRXNPFEDSA-N 407.392 2.114 0 40 HEAB C[C@H](C(=O)NCCN(C)C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 13632085 KKFXXDYVLXEESH-MRXNPFEDSA-N 405.520 2.311 0 40 HEAB CCc1[nH]c(C(=O)O[C@@H](C(=O)N2CCOCC2)c2ccccc2)c(C)c1C(=O)OC 17726899 PYTIXWPUXHIPDU-LJQANCHMSA-N 414.458 2.429 0 40 HEAB O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@H]2C=CC=NN12 18044355 BUWQZFHYJRCEMK-XFWGSAIBSA-N 415.405 2.012 0 40 HEAB Cc1nc(C(=O)NCc2ccccc2CN2CCOCC2)nn1-c1ccc(F)cc1 18214202 PHKWGZMCVGXMGQ-UHFFFAOYSA-N 409.465 2.477 0 40 HEAB CC(C)C(=O)N1CCC[C@@H](c2cc3nc4c(c(O)n3n2)CN(C(=O)C2CC2)CC4)C1 19085494 NSNTVKBTEHVKBT-OAHLLOKOSA-N 411.506 2.092 0 40 HEAB C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1cc(=O)[nH]c(N2CCN(C)CC2)n1 19458378 JGEANICWMJXCAJ-NSHDSACASA-N 410.305 2.320 0 40 HEAB CNc1nc([C@@H]2CCCN2S(=O)(=O)CCc2ccccc2)nc2c1CN(C)CC2 19710894 AWLMSUSMBHXTHG-IBGZPJMESA-N 415.563 2.216 0 40 HEAB CCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1ccc(OCC)cc1 22990068 HCQUXFJECXVHMF-UHFFFAOYSA-N 413.521 2.355 0 40 HEAB O=C(Cn1cnc2ccc(F)cc2c1=O)Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1 23151219 NBDPXWFUBJPGMS-SFHVURJKSA-N 410.405 2.292 0 40 HEAB O=C(NCCc1ccccn1)c1cc(S(=O)(=O)NC2CC2)ccc1Br 25440050 DDYXPZKXAWAEDA-UHFFFAOYSA-N 424.320 2.257 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)N[C@@H](C)c2ccc(OC)cc2)Oc2ccccc21 30862494 DNNFYTWGBWLGAQ-LIRRHRJNSA-N 404.488 2.490 0 40 HEAB C[C@H]1CN(Cc2ccc(CNC(=O)c3cnc4sccn4c3=O)cc2)C[C@H](C)O1 32830667 RVNYSBFMEVJLKN-GJZGRUSLSA-N 412.515 2.295 0 40 HEAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1)c1nc2ccccc2[nH]1 40086563 WZYDAFCHLZVFDL-CQSZACIVSA-N 413.503 2.236 0 40 HEAB CCS(=O)(=O)Nc1ccc(NC(=O)NC[C@@H](O)c2ccccc2OC)cc1OC 40158658 UNZRFIMLVLOACT-MRXNPFEDSA-N 423.491 2.321 0 40 HEAB Cc1ccc([C@@H]2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)c(C)c1 42651946 GGADAVDALIWREE-OAHLLOKOSA-N 401.897 2.007 0 40 HEAB CCCCNC(=O)[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccsc2C(=O)OC)C1 48313139 MXGAZTLHFAMONG-OLZOCXBDSA-N 402.538 2.240 0 40 HEAB CC[C@H](C)C(=O)Nc1cccc(CNC(=O)CCn2nnc3ccccc3c2=O)c1 48356306 OXFHTYUNQYIUGJ-HNNXBMFYSA-N 407.474 2.483 0 40 HEAB O=c1n(Cc2cc(F)cc(F)c2)nc2ccc(S(=O)(=O)N3CCCCCC3)cn12 49408049 MLNZVDNCVXKNJU-UHFFFAOYSA-N 422.457 2.387 0 40 HEAB Cc1ccccc1OCCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 55954701 MSFGRKMFACEMSU-UHFFFAOYSA-N 418.515 2.133 0 40 HEAB CC(=O)Nc1cccc2c1CCN(C(=O)NCc1ccc(S(C)(=O)=O)cc1)C2 56399941 LSZYXCFFQIHFDO-UHFFFAOYSA-N 401.488 2.316 0 40 HEAB CC(C)[C@H](CNC(=O)[C@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1)N1CCOCC1 58087695 BDAKPUORLKHREZ-FPOVZHCZSA-N 419.541 2.080 0 40 HEAB CSc1ccccc1NC(=O)C(=O)NCC1CCN(C(=O)c2cccnc2)CC1 70894333 JWTXUTZOSNJMSB-UHFFFAOYSA-N 412.515 2.411 0 40 HEAB CCN(CC)CCN(C(=O)c1cc2ccccc2c(OC)n1)[C@H]1CCS(=O)(=O)C1 89968977 QFXSPNAZBZUJJJ-KRWDZBQOSA-N 419.547 2.215 0 40 HEAB O=C(NCc1ccccn1)[C@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1 95480570 OOUVUZYEPRGPHH-NSHDSACASA-N 414.263 2.390 0 40 HEAB CS(=O)(=O)[C@](Br)(I)[C@@H](O)c1ccccc1F 96521015 FAHOSKHSKFKBOU-DTWKUNHWSA-N 423.041 2.387 0 40 HEAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1 169615957 JDKNTCHPCSEBHB-ZHHJAVEMSA-N 400.434 2.310 0 40 HEAB C[C@H](C(=O)NCc1nc(-c2cccs2)no1)N(c1ccccc1F)S(C)(=O)=O 220323315 WASSTQNYZHDQEM-LLVKDONJSA-N 424.479 2.408 0 40 HEAB CCOC(=O)[C@]1(CN)[C@H](c2ccc(OC)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1 242522428 ISKDFYVKIGXWFK-SFHLNBCPSA-N 403.500 2.452 0 40 HEAB Cc1ccnn1CCC(=O)N1CCC[C@](COc2ccc(F)cc2)(CC(N)=O)C1 257266712 MEDRRTFXSHVRTK-NRFANRHFSA-N 402.470 2.284 0 40 HEAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)Cn3ccc(O)nc3=O)o2)c1 257295389 QYCMPMVMJXXSRH-GOSISDBHSA-N 424.457 2.290 0 40 HEAB CC(=O)NC[C@H]1CCn2ncc(C(=O)N[C@@H](C)c3noc(-c4ccccc4)n3)c2C1 504222775 IGAGMZBWNKOUJZ-ZFWWWQNUSA-N 408.462 2.123 0 40 HEAB CN(C)C(=O)c1ccc(C(=O)Nc2cnn(-c3ccccc3S(C)(=O)=O)c2)cc1 517360991 MPCRBUKZIDMORL-UHFFFAOYSA-N 412.471 2.230 0 40 HEAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCc2ccc(-c3ccoc3)nc2)cc1 575414466 PKXAKNFOMZDBLH-UHFFFAOYSA-N 411.439 2.474 0 40 HEAB Cc1cccc(C(=O)N2CCC[C@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)c1C 583621946 WVZMUYABSZLBET-SFHVURJKSA-N 410.518 2.299 0 40 HEAB C[C@H]1c2nc(C(=O)NCc3ccccn3)cn2CCN1C(=O)[C@@H]1Cc2ccccc2O1 585096519 RINBZLIXOQENIE-YWZLYKJASA-N 417.469 2.115 0 40 HEAB CC(C)C(=O)N1CCO[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 585282828 BCIMIVDWMGVSSA-NRFANRHFSA-N 424.925 2.221 0 40 HEAB O=C(Cc1ccc(Cl)cc1)N1C[C@@H](O)[C@](O)(CNCc2cccc(Cl)c2)C1 585291249 MCWONDZETBMZAG-QUCCMNQESA-N 409.313 2.260 0 40 HEAB C[C@H](SCc1nc(O)c2ccccc2n1)C(=O)N1CCC[C@H](c2nnc(N)o2)C1 1642472604 FIIQOBCAIOYWRE-RYUDHWBXSA-N 414.491 2.329 0 40 HEAB O=C(O)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 2650299 LIYFWCVWQUKOOG-UHFFFAOYSA-N 408.863 2.185 0 40 HEAB O=C(N[C@H]1CCS(=O)(=O)C1)/C(=C/c1ccccc1)NC(=O)c1ccccc1Cl 2672888 IJOMDSWOWLJFPN-BRYHAGSVSA-N 418.902 2.414 0 40 HEAB CC(C)[C@@H](NC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccco1)C(=O)O 2950003 YEARSOVZWZNBTD-KMGMULKOSA-N 400.387 2.005 0 40 HEAB COC(=O)[C@H](C)n1c(=O)c2c(nc3n(-c4ccc(C)c(C)c4)c(C)c(C)n23)n(C)c1=O 4250785 HHRZLTOVNKERDA-HNNXBMFYSA-N 423.473 2.106 0 40 HEAB C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1 6362566 OUQKRXIMOBOFHR-WMLDXEAASA-N 401.463 2.375 0 40 HEAB C[C@H](C(=O)Nc1sccc1C(N)=O)N1CCC(C(=O)N2CCCCCC2)CC1 8187841 YYRYPVGIOARGAD-CQSZACIVSA-N 406.552 2.289 0 40 HEAB O=C(C[C@H](NCCNC(=S)Nc1ccccc1)C(=O)O)Nc1ccc(F)cc1 8436169 VDOQLLQKLKDTQE-INIZCTEOSA-N 404.467 2.184 0 40 HEAB O=C(Nc1cc2c(cc1C(=O)O)OCCCO2)c1ccc(=O)n(Cc2ccccc2)n1 9495856 CYJUOEHXWZOAMT-UHFFFAOYSA-N 421.409 2.403 0 40 HEAB CCCCn1c(CSc2nnnn2C2CC2)nc2cc(S(N)(=O)=O)ccc21 9712038 GNFVSTUDUYOOJW-UHFFFAOYSA-N 407.525 2.098 0 40 HEAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)c1ccccc1C)CC2 10705362 ZKAQQNGCZLDUCV-UHFFFAOYSA-N 418.515 2.130 0 40 HEAB O=C(COC(=O)CCc1ccc2c(c1)OCO2)Nc1cccc(C(=O)NC2CC2)c1 11721190 NHRDVSCLUAQFGB-UHFFFAOYSA-N 410.426 2.422 0 40 HEAB CCc1nn(CC(=O)NCCCn2ccc(C)n2)c(=O)c2cc3sc(C)cc3n12 12115411 TYACRGFPZIUKOK-UHFFFAOYSA-N 412.519 2.293 0 40 HEAB COCCn1c2ccccc2n2c(=O)n(CC(=O)N3c4ccccc4C[C@@H]3C)nc12 12117697 DNKCIPUMERMNFK-HNNXBMFYSA-N 405.458 2.075 0 40 HEAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 12915185 FFVADYBWLFRHDE-UHFFFAOYSA-N 413.393 2.101 0 40 HEAB O=S(=O)(c1ccc(-c2nnc(S)n2Cc2ccccc2)cc1)N1CCOCC1 13534660 FADNBNBKILKUSD-UHFFFAOYSA-N 416.528 2.303 0 40 HEAB COCCNC(=O)c1ccccc1NC(=O)CCCN1C(=O)c2ccccc2C1=O 13686868 ULENXCFQNOANBT-UHFFFAOYSA-N 409.442 2.078 0 40 HEAB CCCCn1c(N)c(N(C)C(=O)Cc2csc(-c3ccsc3)n2)c(=O)[nH]c1=O 19202177 GCLROEZRXWDSAI-UHFFFAOYSA-N 419.532 2.309 0 40 HEAB COc1cc(CCC(=O)N2CCC[C@@H](c3nc4c(c(=O)[nH]3)CN(C)CC4)C2)ccc1C 19214639 NWQCNCNLIHEOKN-GOSISDBHSA-N 424.545 2.414 0 40 HEAB Fc1ccc(N2C(c3ccccc3)=N[C@H](N3CCOCC3)[C@H]2N2CCOCC2)cc1 19319113 IPDTYKYULOEANP-PKTZIBPZSA-N 410.493 2.409 0 40 HEAB CCOC(=O)c1cc(C)n(CC(=O)OCC(=O)c2ccc(CNC(C)=O)s2)c1C 19357760 ODACFTCPLTYISS-UHFFFAOYSA-N 420.487 2.405 0 40 HEAB COc1cc(C(=O)N2CCC[C@H](c3cc(=O)nc4n3CCC4)C2)cc(OC)c1OC 19549509 FLMSFKOPXPMRRB-AWEZNQCLSA-N 413.474 2.235 0 40 HEAB O=C(NCCc1nc(-c2ccccc2)ncc1C(=O)N1CCOCC1)[C@H]1CC12CCC2 19697240 AMQKIZICFYAFFA-LJQANCHMSA-N 420.513 2.465 0 40 HEAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)NCCCN2CCc3ccccc32)cc1 20244472 PJOFNPILGINQAO-UHFFFAOYSA-N 416.547 2.112 0 40 HEAB CS(=O)(=O)c1ccc2nc(NC(=O)c3cc(F)ccc3-n3cnnn3)sc2c1 20716078 PVEGIGOSQIKSRW-UHFFFAOYSA-N 418.435 2.067 0 40 HEAB COc1ccccc1N1C[C@H](C(=O)NCCNC(=O)c2c[nH]c3ccccc23)CC1=O 20735622 GJKRWDMTFXARSE-OAHLLOKOSA-N 420.469 2.076 0 40 HEAB COCCn1nc(C(=O)NC[C@@H](c2ccccc2Cl)N2CCCC2)ccc1=O 22619476 DZCMMHBAAXAGMV-SFHVURJKSA-N 404.898 2.110 0 40 HEAB O=S(=O)(c1cccc(CN2CCN(Cc3cccs3)CC2)c1)N1CCOCC1 22784421 LKSIIUQJZMILLA-UHFFFAOYSA-N 421.588 2.087 0 40 HEAB C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)N1CCN(CC(=O)NCc2ccccc2)CC1 22801952 JKWJMCPPETZFJA-HSALFYBXSA-N 400.567 2.098 0 40 HEAB C[C@H](c1nc(N)nc(N(C)C)n1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 27372327 BUIAKVBHLOEBSI-GFCCVEGCSA-N 410.448 2.207 0 40 HEAB O=C(Cn1cccc2c(=O)n(Cc3cccnc3)c(=O)nc1-2)Nc1cccc(Cl)c1 32615424 FTYADLCRLANVOD-UHFFFAOYSA-N 421.844 2.245 0 40 HEAB COC(=O)c1ccc(N2CCCC2)c(NC(=O)N2CCN(c3ncccn3)CC2)c1 40104492 MNVNFFCGSHMQID-UHFFFAOYSA-N 410.478 2.218 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C)cc1 40313025 KKDLGDWNMLSXKK-QFIPXVFZSA-N 407.426 2.411 0 40 HEAB biogenic CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC2(c3ccccc3)CCC2)c1 48290894 RHLNJKNATQDBMQ-UHFFFAOYSA-N 417.531 2.074 0 40 HEAB CC[C@@H]1CCCC[C@@H]1NS(=O)(=O)CCN(C)S(=O)(=O)c1ccc(F)cc1 58156084 ONUQAIMRFGFWFM-PBHICJAKSA-N 406.545 2.334 0 40 HEAB COCc1nnc(NC(=O)Cn2nc(-c3ccc(SC)cc3)ccc2=O)s1 71284786 ISEKIOXZVNMHSY-UHFFFAOYSA-N 403.489 2.269 0 40 HEAB CC(C)c1nc([C@@H]2CCCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C2)no1 72232239 SKIDUTJZVTVLKV-OAHLLOKOSA-N 406.508 2.463 0 40 HEAB CCOC(=O)[C@@H]1CN(Cc2ccc(OC)cc2)C[C@]12COc1ccccc1C(=O)N2 72334313 ALBGNIKPHHPCNX-CVDCTZTESA-N 410.470 2.251 0 40 HEAB Cc1nc([C@H]2CCCN(C(=O)CN(C)C)C2)ncc1C(=O)NCc1ccc(F)cc1 72345542 SVNQMPBHUWFRCV-KRWDZBQOSA-N 413.497 2.122 0 40 HEAB COc1cc([C@@H]2c3cc4c(cc3O[C@H](NCCO)[C@H]2C)OCO4)cc(OC)c1O 73330535 PLYMCEKNTUNNOM-BJWLPLICSA-N 403.431 2.207 0 40 HEAB COc1ccccc1NC(=O)CN1CCC(c2nn(C)c(=O)n2-c2ccccc2)CC1 77100644 WHGTVPGGJBDJCK-UHFFFAOYSA-N 421.501 2.398 0 40 HEAB O=C(C[C@@H]1C=CS(=O)(=O)C1)OCc1cc2c(cc1Br)OCCO2 89762016 WCLDSGGPAUNTBN-JTQLQIEISA-N 403.250 2.212 0 40 HEAB COc1ccccc1C[C@@H](CNC(=O)CCCNC(=O)c1ccsc1)C(=O)O 95989880 NXUMSLOECJXLQB-INIZCTEOSA-N 404.488 2.326 0 40 HEAB O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CC[C@]2(O)CCCC[C@@H]2C1 96125602 LLESRLFUSKXXRE-WIYYLYMNSA-N 406.548 2.241 0 40 HEAB CC(C)(C)c1nnc(NC(=O)CN2C[C@H]3CCC[C@H](C2)C3N2CCOCC2)s1 100214067 XUEICJCHINOLGQ-HUUCEWRRSA-N 407.584 2.207 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102529459 OQTAVZYWLPAZDU-SCNSOLTMSA-N 408.454 2.245 0 40 HEAB COc1ccc(C(=O)/C=c2/[nH]c(=O)/c(=C/c3c(C)nc4sc(C)cn34)s2)cc1 104868069 GANQLEWSYSSXJS-PEMJCMRISA-N 411.508 2.263 0 40 HEAB C[C@@H](C(=O)N1C[C@H](C)C[C@@H](C)C1)N1CCC(NS(=O)(=O)c2ccccc2)CC1 105133988 IYRSTWUVAKCBCU-KURKYZTESA-N 407.580 2.322 0 40 HEAB COC(=O)C1CCN(C(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)CC1 222574141 HLGVWLKLVZXXPG-UHFFFAOYSA-N 410.536 2.261 0 40 HEAB CCOc1ccccc1N(CC(=O)NCCOc1ccc(OC)cc1)S(C)(=O)=O 223650630 LNPXTHYALUQIJR-UHFFFAOYSA-N 422.503 2.055 0 40 HEAB CN(C)S(=O)(=O)N(CC(=O)NCCc1ccc(Cl)cc1)c1ccc(F)cc1 224188762 JKLXSHHBDXDHQA-UHFFFAOYSA-N 413.902 2.451 0 40 HEAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)CC1 225703689 YJFLPVFTCNAKGR-UHFFFAOYSA-N 413.521 2.107 0 40 HEAB Cc1cc(N2CC[C@@](O)(CN(C)C(=O)c3ccc(CN4CCCC4)cc3)C2)ncn1 257229546 FYMITIGTWRCCMA-HSZRJFAPSA-N 409.534 2.094 0 40 HEAB CC(C)n1cnc([C@H]2CN(C(=O)c3ccn(C)n3)C[C@@]23CCN(CC2CC2)C3=O)c1 306129768 IMIHTIUUEJYIJU-VGSWGCGISA-N 410.522 2.066 0 40 HEAB CCOC(=O)c1c(NC(=O)CSc2nnc(CC)n2N)sc(C(C)=O)c1C 409155531 LJOPVECRGHPVAZ-UHFFFAOYSA-N 411.509 2.034 0 40 HEAB O=C(Cc1ccccc1)N1CC[C@H](O)[C@@](O)(CN2CCC(c3ccccc3)CC2)C1 585285626 RFMBBNOMSQUHKY-UKILVPOCSA-N 408.542 2.433 0 40 HEAB COc1ccc2[nH]cc(CC(=O)N[C@H](C)CN3CCN(c4ccccn4)CC3)c2c1 605137293 SOAJLBCNZGGBJS-QGZVFWFLSA-N 407.518 2.441 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)N(C)Cc3cc(C)on3)CC2)cc1 612294433 IRCODKBACQWTJZ-UHFFFAOYSA-N 406.508 2.286 0 40 HEAB CC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccc(C[C@H]3CC(=O)NC3=O)cc1)CC2 1651506587 UMXJTNPHNXRMLL-SFHVURJKSA-N 405.454 2.049 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H](O)c1ccc(-c2cccs2)o1 1775966541 KEUCNDAMJUUMFT-CYBMUJFWSA-N 414.439 2.203 0 40 HEAB CC(C)c1nc(S(=O)(=O)N2C[C@@H]3CCC[C@@]3(COc3ncc(F)cn3)C2)cn1C 1888879191 IZJAPFRAVNRPFR-LIRRHRJNSA-N 423.514 2.342 0 40 HEAB Cc1cc(C)nc(N2CCO[C@]3(CO[C@@H](C(=O)NCc4ccc(F)cc4F)C3)C2)n1 2056225105 CIZDYDWPRIMRNT-NQIIRXRSSA-N 418.444 2.052 0 40 HEAB COc1cccc(Cn2c(Oc3cccc(OC)c3)nc3c2c(=O)n(C)c(=O)n3C)c1 1004760 XRCGESOJWNULQQ-UHFFFAOYSA-N 422.441 2.292 0 40 HEAB biogenic CCOC(=O)C1=C(c2ccccc2)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(O)cc1 2701587 RGFKIVFDUGMENI-HNNXBMFYSA-N 405.410 2.301 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2ccc(F)cc2F)c1 3309997 UCZWIMLGMNYOGA-UHFFFAOYSA-N 407.325 2.334 0 40 HEAB CCC1(CC)NC(=O)N(CC(=O)OCC(=O)c2ccc(Br)cc2)C1=O 3369403 KUJOBSSOPYJJJJ-UHFFFAOYSA-N 411.252 2.286 0 40 HEAB CCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccc(OC)cc3OC)n12 4250181 DTAYGMNTMVZTBF-UHFFFAOYSA-N 403.464 2.118 0 40 HEAB Cc1cn2c3c(=O)n(CCN4CCCCC4)c(=O)n(C)c3nc2n1-c1ccccc1F 4370441 VHVXZPQBWYRDMU-UHFFFAOYSA-N 424.480 2.072 0 40 HEAB COc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 6237365 YFKLLSNZQWTITH-UHFFFAOYSA-N 418.515 2.224 0 40 HEAB Cn1c(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)nnc1C1CC1 6582734 RDXAOTSASCAGCY-UHFFFAOYSA-N 400.913 2.480 0 40 HEAB COC(=O)c1cc(CNS(=O)(=O)c2ccc3c(c2)OCCCO3)ccc1OC 7214732 SAGJNIGKKZHZDM-UHFFFAOYSA-N 407.444 2.122 0 40 HEAB COc1ccc(NC(=O)CSc2ncccn2)cc1S(=O)(=O)N1CCCCC1 8825813 KMXRAMRNMFDYSF-UHFFFAOYSA-N 422.532 2.391 0 40 HEAB Cc1nnc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3C)n2C)s1 9302428 NKQPOFBHRLMFGV-UHFFFAOYSA-N 417.520 2.195 0 40 HEAB CC1(C)C(=O)NC(=S)N2C(=O)C[C@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)N21 9427221 CEITZYDWTLJEJQ-MRXNPFEDSA-N 424.482 2.429 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2cn(CC)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 9661389 ZBEUSPBVIXTHAT-UHFFFAOYSA-N 423.473 2.073 0 40 HEAB O=C(NC[C@@H]1CCCO1)[C@H](C(=O)c1ccc(Br)cc1)n1ccccc1=O 9763429 FXJXOFBLDIFFGX-RDJZCZTQSA-N 419.275 2.330 0 40 HEAB C[C@H](C(=O)N1CCC[C@@H](c2c(S(C)(=O)=O)cnc3ncnn23)C1)c1ccccc1 12118934 FWZJGABEBXSUAL-GOEBONIOSA-N 413.503 2.038 0 40 HEAB CSCC[C@H](NC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1nc2ccccc2[nH]1 12541183 OGXOLODYMUMEAR-CPUCHLNUSA-N 412.515 2.425 0 40 HEAB CC(=O)N1CCc2cc(NC(=O)c3ccc(CCNS(C)(=O)=O)s3)ccc21 12808284 GNFUNPBHDPMLCD-UHFFFAOYSA-N 407.517 2.001 0 40 HEAB CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc4cccnc34)c2)CC1 14517815 LZHXKHWOPDTSIW-UHFFFAOYSA-N 410.499 2.423 0 40 HEAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1Cc2ccccc2S1 14521098 RCAQIKNYFVULBH-LJQANCHMSA-N 418.540 2.041 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nnc(C(C)C)s2)cc1 16046715 AZZIGFRSMPVZPZ-CQSZACIVSA-N 410.521 2.462 0 40 HEAB O=C([C@@H]1Cc2cc(Cl)ccc2O1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 17846937 PIJHWHGLIIJMMN-IBGZPJMESA-N 420.918 2.318 0 40 HEAB O=C([C@@H]1CCOC1)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(CC1CCCCC1)CC2 19014807 BEXGEKOKCRXIII-YLJYHZDGSA-N 414.550 2.408 0 40 HEAB O=C(C[C@H]1CCS(=O)(=O)C1)N1CCC[C@@H](c2nc(-c3cccs3)cc(=O)[nH]2)C1 19344252 BGAXQQZDNKXDCK-ZIAGYGMSSA-N 421.544 2.029 0 40 HEAB CNc1nc([C@H]2CCCN(C(C)=O)C2)nc2c1CN(C(=O)c1cccc(OC)c1)CC2 19710338 ZOMVEXNQMHVAGZ-KRWDZBQOSA-N 423.517 2.451 0 40 HEAB Cc1ncc(C(=O)NC2CCCCC2)c([C@@H]2CCCCN2S(=O)(=O)N(C)C)n1 19766621 PIKGOVZJYNBYKT-KRWDZBQOSA-N 409.556 2.181 0 40 HEAB CCCCN1C(=O)[C@@H]2[C@@H](CCSC)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 20548941 MURBGNLIIHCKGI-IHSNIMORSA-N 405.495 2.099 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N2CCC[C@H](C(F)(F)F)C2)cc1 21961163 KLFJRTLTGMDOTG-AWEZNQCLSA-N 406.426 2.359 0 40 HEAB CN1CCc2nc(NC(=O)CCNS(=O)(=O)c3ccc(Cl)cc3)sc2C1 23609510 BXLUQBRZYCNASB-UHFFFAOYSA-N 414.940 2.092 0 40 HEAB O=C(Nc1ccc(N2CCOCC2)nc1)c1sccc1S(=O)(=O)N1CCCC1 25325035 LJXBBVDVESOFHO-UHFFFAOYSA-N 422.532 2.017 0 40 HEAB C[C@@H](OC(=O)c1ccc(CCNS(C)(=O)=O)cc1)C(=O)N(C)C1CCCCC1 32841065 KETPLEHAUYSHIN-OAHLLOKOSA-N 410.536 2.115 0 40 HEAB C[C@H](C(=O)N(C)C1CCCCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 33040261 UXGBFKQMBYTDIO-MRXNPFEDSA-N 411.543 2.312 0 40 HEAB CCOC(=O)Cc1nnc2c(Nc3ccc(Br)cc3)nc3nonc3n12 34132730 NTKIURMQYZYMKH-UHFFFAOYSA-N 418.211 2.272 0 40 HEAB COc1cccc(CN2CCN(S(=O)(=O)c3cn(C(F)F)nc3C)CC2)c1 36614946 YYZQEGPMUSNPHF-UHFFFAOYSA-N 400.451 2.102 0 40 HEAB COc1ccccc1NC(=O)Cn1cnc2nc(N3CCSCC3)sc2c1=O 45970698 JSHQBEPSMDORAQ-UHFFFAOYSA-N 417.516 2.054 0 40 HEAB O=C(Cn1cc(Br)ccc1=O)NCCNc1nc2ccccc2s1 47528992 CNCGQACOFCTVMK-UHFFFAOYSA-N 407.293 2.449 0 40 HEAB O=C(NCCNC(=O)[C@@H]1CCCN(C(=O)N2CCCC2)C1)c1ccccc1Cl 48286804 NMEXBICWHGUIDD-OAHLLOKOSA-N 406.914 2.114 0 40 HEAB CCOc1ccc(NC(=O)c2cnc(N3CCN(c4ccccn4)CC3)nc2N)cc1 65154848 BXGGVXANJJBYHD-UHFFFAOYSA-N 419.489 2.431 0 40 HEAB CN(C)Cc1cc(N(C)C)nc([C@H]2CCCN2C(=O)c2ccc3c(c2)OCCO3)n1 72370070 LZZKYLGPJAGGQD-QGZVFWFLSA-N 411.506 2.353 0 40 HEAB NC(=O)C1CCN(C(=O)CN2CCC(c3ccc(Nc4ccccn4)cn3)CC2)CC1 72374220 XDQXILCOXBGRTK-UHFFFAOYSA-N 422.533 2.124 0 40 HEAB CC(=O)Nc1ccc(NC(=O)Cn2ncc(N3CCCCC3)c(Cl)c2=O)cc1 72405300 LDZRFLDVNPZZMR-UHFFFAOYSA-N 403.870 2.484 0 40 HEAB Cc1ccc(NC(=O)C(=O)NCC[C@@H](O)c2cccs2)cc1N1CCCC1=O 77115783 KVQBQOGSALYFKA-MRXNPFEDSA-N 401.488 2.362 0 40 HEAB CS(=O)(=O)c1ccc(S(=O)(=O)N[C@H](c2ccc3c(c2)OCCO3)C2CC2)cc1 83989686 GEHFCPQBXYCSIF-IBGZPJMESA-N 423.512 2.291 0 40 HEAB COc1cccc2c1ccn2CCNC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O 96116198 LECYTICAYNLMDU-SFHVURJKSA-N 420.469 2.297 0 40 HEAB biogenic O=C(NC[C@@H]1CN(C(=O)c2ccccc2)[C@H]2CCN1C2)c1[nH]nc(C2CC2)c1Cl 108366823 HSXNBXIWGPZONY-JKSUJKDBSA-N 413.909 2.269 0 40 HEAB COc1cccc(OCCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c1 225154934 NUHHGRULQLWLQY-UHFFFAOYSA-N 416.499 2.352 0 40 HEAB CC(=O)N1CCC(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(N)=O)C2)CC1 257229082 FWPYAPDEALVNSB-LPHOPBHVSA-N 421.925 2.070 0 40 HEAB COCCNC(=O)c1sc2nccnc2c1[C@@H]1CCCN(C2CCOCC2)C1 257234929 GVQNZYNGLUTMKZ-CQSZACIVSA-N 404.536 2.426 0 40 HEAB Cc1cc(N2CC[C@@](O)(CN(C)C(=O)c3cccc(CN)c3)C2)c2cnccc2n1 257236462 HCIHCPWEWAKHPR-HSZRJFAPSA-N 405.502 2.110 0 40 HEAB CN(C[C@@]1(O)CCCN(c2ccnc3cccnc23)C1)C(=O)c1ccc(CN)cc1 257280463 OKZJKWNBAQXBSX-QHCPKHFHSA-N 405.502 2.192 0 40 HEAB O=C(NCC(=O)N1CC[C@@H](c2cccs2)S(=O)(=O)CC1)OCc1ccccc1 390832286 YJWURSLAXAYECR-KRWDZBQOSA-N 422.528 2.363 0 40 HEAB C[C@@]1(O)CCN(C(=O)N2CCOCC2)[C@@H](c2cccs2)[C@@H]1NC(=O)C1CCCC1 514289333 IJIWUNAVMPFUBK-BBTUJRGHSA-N 421.563 2.373 0 40 HEAB biogenic,in-vitro CN1C[C@@H](COCc2ccccn2)[C@]2(CCN(C(=O)c3cn(C)nc3C(F)F)C2)C1 585102670 FQDKUJYBIKAQRB-YCRPNKLZSA-N 419.476 2.363 0 40 HEAB CCO[C@@H](C)c1noc(CN2CCCN(Cc3nc([C@@H](C)OCC)no3)CC2)n1 605705124 STSIDZCLWDYAPN-GASCZTMLSA-N 408.503 2.356 0 40 HEAB COc1cc2ncn([C@@H]3[C@@H](O)[C@H](NCCC(C)(C)C)[C@H]4CO[C@@H]3O4)c2cc1OC 1534639795 FIBZANKVOYWTQI-LTFPLMDUSA-N 405.495 2.105 0 40 HEAB CC(C)n1cnc(S(=O)(=O)N2C[C@H]3CN(c4nc5ccccc5n4C)C[C@@H]3C2)c1 1888913420 VWYMZYWLCHQZBE-HZPDHXFCSA-N 414.535 2.108 0 40 HEAB Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 2650800 FPAUEWHTTBLVDJ-GOSISDBHSA-N 403.504 2.426 0 40 HEAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CCN(C(=O)c2ccco2)CC1 3286193 WASYMKSINKOCQF-UHFFFAOYSA-N 422.437 2.238 0 40 HEAB O=c1c2ccccc2nnn1CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 3397971 YMVGEGUJBHLVNE-AWEZNQCLSA-N 421.482 2.430 0 40 HEAB CC(C)CNC(=O)NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1 4562760 MESOFUWJBLXEPB-UHFFFAOYSA-N 421.519 2.040 0 40 HEAB O=C(c1cc(-c2ccc3c(c2)OCO3)[nH]n1)N1N=C(C(F)F)C[C@]1(O)C(F)F 6829265 JNMUUCJHKVYFGQ-INIZCTEOSA-N 400.288 2.226 0 40 HEAB C[C@H](Oc1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 8164588 WQSLWJUHSRPJQF-INIZCTEOSA-N 406.479 2.267 0 40 HEAB Cc1nn(S(=O)(=O)c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCC[C@@H](C)C1 8754903 MQNVMOWEDAYTPX-GFCCVEGCSA-N 415.512 2.297 0 40 HEAB Cn1ccnc1SCCNC(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 9596724 WYFPIVZOHCVDAM-UHFFFAOYSA-N 414.940 2.036 0 40 HEAB NC(=O)c1ccc(NC(=O)Cc2csc(NC(=O)c3ccc4c(c3)OCO4)n2)cc1 9659355 OYIURLDUQXPXRC-UHFFFAOYSA-N 424.438 2.404 0 40 HEAB Nc1cc(C(=O)OCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)ccc1Cl 9671423 UKBZRWGFVXUIJZ-UHFFFAOYSA-N 422.890 2.425 0 40 HEAB CCOc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1 9987735 IRJTYBILXUBHEV-UHFFFAOYSA-N 410.517 2.098 0 40 HEAB COc1cccc(NC(=O)COc2coc(CSc3nncn3C)cc2=O)c1 10220362 PQGCNEHESLWBNW-UHFFFAOYSA-N 402.432 2.087 0 40 HEAB COc1cc(OC)cc(-c2nnc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)o2)c1 10252807 XOGMPFIKRVVGFT-UHFFFAOYSA-N 417.443 2.339 0 40 HEAB NC(=O)C1CCN(C(=O)[C@H]2[C@@H]3[C@H]2CC[C@@]32CC(=O)c3cc(Cl)ccc3O2)CC1 12087258 OJKJRCDGIWWPDW-DWGQRSAZSA-N 402.878 2.424 0 40 HEAB C[C@H](C(=O)N1CCC[C@@]2(C1)NC(=O)c1ccccc1N2)n1ncc2ccccc2c1=O 12089288 YQUXVFIJBZWWLP-CMJOXMDJSA-N 417.469 2.132 0 40 HEAB Cn1nc(C2CCN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)CC2)c2cccnc21 12186714 OCEXZLLJKRNRBD-UHFFFAOYSA-N 412.515 2.321 0 40 HEAB Cc1cc(C)cc(OCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c1 12617543 KZALTLWHOMZIGB-UHFFFAOYSA-N 412.515 2.096 0 40 HEAB CNC(=O)[C@H]1CN(C(=O)CSc2ncnc3sccc23)c2ccccc2O1 12620114 HDZDHKFARSDDST-CQSZACIVSA-N 400.485 2.324 0 40 HEAB CCN1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccccc3OC)cc2)CC1 12770468 QEQXDMFHULYGEL-UHFFFAOYSA-N 417.531 2.203 0 40 HEAB O=C(Nc1ccc(Cl)c(Cl)c1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 12821114 CFLVDKXXDVNTQA-JTQLQIEISA-N 404.275 2.097 0 40 HEAB O=c1[nH]c2cc3c(cc2cc1CN(CCCO)C(=S)NCc1ccco1)OCO3 13555098 IIHCIJLSQNYLDB-UHFFFAOYSA-N 415.471 2.109 0 40 HEAB Cc1nc(C)c(CCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c(=O)[nH]1 16469183 BYPVICUVZSCUTQ-UHFFFAOYSA-N 418.519 2.133 0 40 HEAB OC[C@H](O)[C@@H](O)c1nn(-c2ccc(Br)cc2)c2nc3ccccc3nc12 16545549 NYMNPYYMGJZNQL-WMLDXEAASA-N 415.247 2.118 0 40 HEAB COc1ccc(N2C[C@H](NC(=O)Cn3c(=O)oc4ccc(Cl)cc43)CC2=O)cc1 19659849 JINAZKSDTCRHMA-CYBMUJFWSA-N 415.833 2.178 0 40 HEAB CNc1nc([C@H]2CCCN2S(=O)(=O)C2CCCCC2)nc2c1CCN(C(C)=O)C2 19752893 JHXYUGXWYSYOTM-GOSISDBHSA-N 421.567 2.222 0 40 HEAB O=C(O)c1cccc(NC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2Cl)c1 20272597 HPIBEDSDODENGA-UHFFFAOYSA-N 408.819 2.357 0 40 HEAB NC(=O)[C@H]1CCCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)C1 21363974 KYUHLPYYTDKWBI-AWEZNQCLSA-N 411.487 2.132 0 40 HEAB COc1ccc([C@H](CNC(=O)C(=O)Nc2cccc(C)c2)N2CCN(C)CC2)cc1 22795409 USRLATFYZUYVMY-NRFANRHFSA-N 410.518 2.047 0 40 HEAB COc1ccc(CN2CCN(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)cc1F 23239767 DOCIFNWARABABE-UHFFFAOYSA-N 421.494 2.164 0 40 HEAB Cc1ccccc1CN1CCN(C(=O)CCNS(=O)(=O)c2cccs2)CC1 23638409 BXJZCBDXTNUSQB-UHFFFAOYSA-N 407.561 2.069 0 40 HEAB O=C1c2ccccc2C(=O)N1C[C@H](O)CN1c2cccc3cccc(c23)S1(=O)=O 25118787 BOIGFPVNAQCNPR-AWEZNQCLSA-N 408.435 2.006 0 40 HEAB COCCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nc2ncccc2c1=O 31616090 RCHGGPDKDWLFKT-UHFFFAOYSA-N 406.414 2.447 0 40 HEAB CCCNC(=O)CSc1nc2ccc(Br)cc2c(=O)n1C[C@H](C)O 32947240 BSWFRNYSBMUFAC-JTQLQIEISA-N 414.325 2.158 0 40 HEAB CS(=O)(=O)NC[C@H]1CCCN(C(=O)c2ccc(OCc3ccncc3)cc2)C1 40154375 HXIINLUSQFCFDA-QGZVFWFLSA-N 403.504 2.062 0 40 HEAB COc1ccc(S(=O)(=O)N(Cc2ccc(C(N)=O)cc2)C2CC2)cc1NC(C)=O 44783831 KSXUYFMVKRLYIV-UHFFFAOYSA-N 417.487 2.106 0 40 HEAB CN1CCN(CCCNC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)CC1 44913753 NMAVCABTJRZSSO-UHFFFAOYSA-N 410.965 2.445 0 40 HEAB Cc1ccc(S(=O)(=O)NCCNC(=O)NC[C@@]2(N(C)C)CCC[C@@H](C)C2)cc1 57819999 TXNQRZRBOBYHFB-YLJYHZDGSA-N 410.584 2.083 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)N1CCC[C@@H](N2CCCC2)C1 58053883 JBTGMCRTEQERAC-OAHLLOKOSA-N 410.540 2.038 0 40 HEAB COc1ccccc1NC(=O)c1nnn(CC(=O)Nc2ccc3c(c2)OCO3)c1C 67322805 ONABQCLHFJZHRX-UHFFFAOYSA-N 409.402 2.215 0 40 HEAB COc1ccc2c(c1)CN(C(C)=O)C[C@]1(CCCN(C(=O)C3CCNCC3)CC1)O2 72394794 BTXZSFHTSVTSBF-HSZRJFAPSA-N 415.534 2.187 0 40 HEAB CS[C@@H]1CN(S(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)C[C@@H]1N1CCCC1 95946054 KJBAEFFVLSRNCH-GGXPGOJBSA-N 400.610 2.223 0 40 HEAB Cc1cccc(S(=O)(=O)N2CCC3(CC2)C(=O)NCCN3Cc2ccccc2)c1 96230224 RHXYLQFZFMNMBZ-UHFFFAOYSA-N 413.543 2.150 0 40 HEAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCC1)c1ccccc1 224764309 ZVHOCZZETYNUHZ-UHFFFAOYSA-N 401.532 2.365 0 40 HEAB CCN(CCNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1ccccc1 225091329 QEQGOOZOGMUXRB-UHFFFAOYSA-N 401.488 2.145 0 40 HEAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1ccco1 225714070 YLFKZQJFADRMQV-AWEZNQCLSA-N 412.533 2.492 0 40 HEAB CC(C)CCN1CC(=O)N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@H]21 230081652 XZCIXOWDCALKMF-HZPDHXFCSA-N 415.353 2.309 0 40 HEAB CC1(C)C[C@H](O)[C@H]2CC[C@](CNC(=O)CCC(N)=O)(c3ccccc3)CC[C@@H]2O1 257240166 HSIPPGLHVPNZAD-XQQXVUDOSA-N 402.535 2.425 0 40 HEAB CC(=O)N1CCC[C@@H]2N(C(=O)c3sc4ncn(C)c(=O)c4c3C)CCC[C@@]21C 257318707 VPAMQWBXDPLEQS-XOBRGWDASA-N 402.520 2.309 0 40 HEAB CCS(=O)(=O)N(C)c1ccc(C(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)cc1 260830805 SDRRILADHHXXKU-GOSISDBHSA-N 418.471 2.053 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC[C@@H]3CCCO3)C2)cc1C 408557275 GFASQZYKJGBOJF-IRXDYDNUSA-N 410.536 2.090 0 40 HEAB COC(=O)c1c(NC(=O)CN(c2ccccc2)S(C)(=O)=O)sc2c1CCC2 408620095 MWGGVHIIJLHYMB-UHFFFAOYSA-N 408.501 2.428 0 40 HEAB Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1COCCN1C(=O)c1cccc(=O)n1C 501161907 FTDYUKKOVCAQCV-FQEVSTJZSA-N 406.486 2.461 0 40 HEAB Cn1ccnc1[C@@H](NC(=O)CCn1c(O)nc2ccccc2c1=O)c1ccccc1 524734604 UYJOIWJGCWFDJO-IBGZPJMESA-N 403.442 2.132 0 40 HEAB NC(=O)CN1CCCC[C@H]2CN([C@H]3CCC[C@@H](Oc4ccccc4)[C@@H]3O)CC[C@H]21 585288684 HMEZOSXQURQSJC-MNSFUXDKSA-N 401.551 2.009 0 40 HEAB COc1ccc(-n2ncc3c(=O)n(CC(=O)NCc4ccc(F)cc4)cnc32)cc1 1330823 GVXNQUNTGUBSFK-UHFFFAOYSA-N 407.405 2.046 0 40 HEAB CCc1ccc(NC(=O)CS(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)cc1 1522313 GSRLUNRWEMLICX-UHFFFAOYSA-N 414.483 2.289 0 40 HEAB Cc1cc(C(=O)COC(=O)c2nccnc2N)c(C)n1C[C@@H]1COc2ccccc2O1 3568501 BTLRMVLVNPAVFE-OAHLLOKOSA-N 422.441 2.357 0 40 HEAB Cc1cc(C)cc(NC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2cccs2)c1 4569478 SQDIFRZPAVHUBN-MRXNPFEDSA-N 421.544 2.273 0 40 HEAB O=C(O)[C@@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccc(Br)cc1 5569702 ORXIZGSCXPJCEN-CQSZACIVSA-N 400.250 2.129 0 40 HEAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CCS(=O)(=O)c1ccccc1 6851064 GMBUZSOXEYCZOC-UHFFFAOYSA-N 406.479 2.154 0 40 HEAB CN(C)[C@H](CNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)Cc1ccccc1 7683563 VUBOAJSBIILNOJ-INIZCTEOSA-N 423.966 2.493 0 40 HEAB Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(C)cc3C)CC2=O)c1 8038544 XCPSXYHZCGWLIX-GOSISDBHSA-N 423.469 2.287 0 40 HEAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H](c2cccc(F)c2)n2nnnc2N1 10232233 MZRFGDUJJQGLTJ-INIZCTEOSA-N 424.348 2.045 0 40 HEAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@H](C)c3cccs3)C2=O)cc1OC 11590531 JEHOGSAMANTRBT-YUNKPMOVSA-N 417.487 2.410 0 40 HEAB Cc1nn(Cc2noc(C(=O)NC[C@@H](O)c3ccccc3)n2)c(C)c1Br 12372206 WDJYXZZOMQIAGE-CYBMUJFWSA-N 420.267 2.157 0 40 HEAB C[C@H]1CN(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)C[C@@H](C)O1 12634408 MBPPXYXEWBEFMV-OKILXGFUSA-N 415.943 2.172 0 40 HEAB CCc1nnc(NC(=O)CNC(=O)c2ccccc2I)s1 12756079 YHYNZCSVMCMXJW-UHFFFAOYSA-N 416.244 2.074 0 40 HEAB C[C@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)c1ccccc1 12904692 RNWMURKYKJBYHN-AWEZNQCLSA-N 400.456 2.320 0 40 HEAB O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)c1cccc(Cl)c1 12989135 KBSPHFKVKPFXLC-UHFFFAOYSA-N 408.907 2.432 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](C)c1ccc(F)cc1 18120890 QBZGAVGIRHVXGK-AWEZNQCLSA-N 422.478 2.346 0 40 HEAB CNc1nc([C@@H]2CCCN2C(=O)CC2(O)CCCCC2)nc2c1CCN(C(C)=O)C2 19707412 XXEMAHKQFLWPSD-SFHVURJKSA-N 415.538 2.172 0 40 HEAB Cc1nc2ccccc2c(=O)n1CC(=O)NCc1ccc(CN2CCCC2=O)cc1 19715156 YUZXMOPGCSPHLE-UHFFFAOYSA-N 404.470 2.144 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cccc(CN3CCOCC3)c2)c1 20484513 LXNCAWRQPGJYES-UHFFFAOYSA-N 412.442 2.344 0 40 HEAB CC(C)NC(=O)NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 21762876 DAPQUXGOPONQSG-UHFFFAOYSA-N 416.400 2.094 0 40 HEAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1ccc2c(c1)OCCCO2 23818752 OZAUUSCPAOJUFC-QFIPXVFZSA-N 407.426 2.180 0 40 HEAB O=C(NCCNS(=O)(=O)c1ccc(Br)cc1Cl)c1ccco1 24442931 MXEZYQAZELWYMQ-UHFFFAOYSA-N 407.673 2.404 0 40 HEAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccnn3C)CC2)cc1 30444692 GHYJZIGUCCNLQL-JEJOPICUSA-N 416.547 2.480 0 40 HEAB COc1ccc(OC)c(N2C[C@@H](C(=O)Nc3ccc(C(=O)N(C)C)cc3)CC2=O)c1 32796283 CXKRXYYWHJNBOO-HNNXBMFYSA-N 411.458 2.397 0 40 HEAB C[C@H](NS(=O)(=O)c1cccc(C(=O)N2CCC[C@H](C(N)=O)C2)c1)c1ccccc1 33026822 RAKDYGUBIIQBFK-YJBOKZPZSA-N 415.515 2.064 0 40 HEAB O=C(CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1ccc(Br)cn1 35325320 DGZSWQJKPAGCRJ-QWHCGFSZSA-N 403.280 2.064 0 40 HEAB COC(=O)c1cccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1C 38858242 YFTQMSGCQJZPTN-GOSISDBHSA-N 418.471 2.256 0 40 HEAB Cn1ccc(C(=O)N[C@H](CN2CCCC2=O)c2cccc(C(F)(F)F)c2)cc1=O 40107797 SBNZJCONATVFIQ-MRXNPFEDSA-N 407.392 2.498 0 40 HEAB Cc1csc(=O)n1CCC(=O)N1CCC(C(=O)NCCc2ccccc2F)CC1 44579900 RNRVIJPAZZLPBA-UHFFFAOYSA-N 419.522 2.345 0 40 HEAB CCCCNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945713 RMPYBYZJOLUMIF-IBGZPJMESA-N 416.497 2.315 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(c3nc(C)cc(N4CCOCC4)n3)CC2)cc1 72337129 LCXHBBUSESJJGW-UHFFFAOYSA-N 416.547 2.498 0 40 HEAB COCc1cc(=O)c(O)c([C@@H](CC(=O)OC)c2cc(OC)c(OC)c(OC)c2)o1 96114209 LCSIRYHPGNLSBW-ZDUSSCGKSA-N 408.403 2.213 0 40 HEAB biogenic COc1cc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)nc(OC)n1 101657673 RLOZDLYZGJLKAB-LUVWLHFXSA-N 420.425 2.058 0 40 HEAB CCOC(=O)c1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(CN(c5cc(C)on5)C(=O)[C@H]24)O3)c1 107077917 BHVPIWQSEUYNDZ-OBUYZQBDSA-N 423.425 2.085 0 40 HEAB CSc1nnc(NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)s1 225202924 PSLNZKLBSGTKRR-VIFPVBQESA-N 402.523 2.062 0 40 HEAB Cc1noc(C)c1CC(=O)N1CCC[C@@H](Cc2n[nH]c(=O)n2-c2ccccc2F)C1 225550984 ALQLXHBRIKVIFH-HNNXBMFYSA-N 413.453 2.328 0 40 HEAB COc1ccc(CC2=C(C(=O)O)/C(=C(\O)c3ccc(OC)cc3)C(=O)NC2=O)cc1 226762177 IURQTKHYNWIGDF-VHEBQXMUSA-N 409.394 2.253 0 40 HEAB COc1ccc([C@H]2[C@H](C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC(=O)N2C)cc1 257198927 LUMCXWNBZRTCQR-IIPRLWIHSA-N 421.497 2.022 0 40 HEAB Cc1nc([C@@H]2CCCN(C(=O)Cc3cccnc3)C2)nc(C)c1CC(=O)NC1CC1 257245064 INYVCGGFIPTWJF-GOSISDBHSA-N 407.518 2.258 0 40 HEAB O=C1N(CC2CC2)CCO[C@@]12CN(Cc1ccc3c(c1)OCO3)C[C@H]2c1cccnc1 306130077 IVVUCJFNOPQVCL-GBXCKJPGSA-N 421.497 2.417 0 40 HEAB C[C@@H](Oc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)C(=O)NC1CCCCC1 408611784 RLTPDDIGFJOYAQ-CRAIPNDOSA-N 410.536 2.360 0 40 HEAB O=C(Nc1n[nH]c(C2CCC2)n1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 545444867 BLYGSCYTDZGOEF-UHFFFAOYSA-N 407.471 2.251 0 40 HEAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)COCC(=O)O)CC2)C1 643578681 FSWWTPKEDNSHHK-UHFFFAOYSA-N 418.534 2.434 0 40 HEAB Cc1nnc2c(N3CCC[C@@H](COc4ncc(Br)cn4)C3)nccn12 1775996233 GDLGKRPIBQIVCE-GFCCVEGCSA-N 404.272 2.281 0 40 HEAB COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)o1 2457004 XJSRTQUZHVMKGP-UHFFFAOYSA-N 408.480 2.422 0 40 HEAB COc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)N[C@@H](CCSC)C(=O)O)cc1 4976770 JPIGLHDGUKAERX-JORMNFRLSA-N 418.471 2.382 0 40 HEAB Cc1ccc(CNC(=O)C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1 5250730 APQFQPJUERZKLP-UHFFFAOYSA-N 401.488 2.180 0 40 HEAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O 5797748 ADURGKXUFLEBHY-HSZRJFAPSA-N 407.470 2.437 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ccc3c(c2)OCO3)c1 6087889 ONHWYMPLDYDECX-UHFFFAOYSA-N 406.460 2.463 0 40 HEAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)NCCc1c[nH]c2ccccc12 7734708 NSRYEVXCRWBHCA-HSZRJFAPSA-N 418.453 2.056 0 40 HEAB Cc1ccc(N2C(=O)N(CC(=O)c3ccc(NS(C)(=O)=O)cc3)C(=O)[C@@H]2C)cc1 9367428 DJQSCTNIHRBODQ-AWEZNQCLSA-N 415.471 2.407 0 40 HEAB COc1ccc(C2=NC3(CCN(CC(=O)Nc4ccccc4F)CC3)NC2=O)cc1 9526770 IHAOFABJLRKRTF-UHFFFAOYSA-N 410.449 2.184 0 40 HEAB biogenic CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(C(=O)OCC)cc2)ccc1OC 10008876 QWROLYOTOZYGAX-UHFFFAOYSA-N 406.460 2.422 0 40 HEAB COc1ccc(-c2nnc(O)c3c2[C@@H](c2ccc(O)cc2)n2nnnc2N3)cc1OC 10297352 PJUWQFJVSFMMHD-GOSISDBHSA-N 419.401 2.253 0 40 HEAB Cc1cccc(COc2ccc(N3CCn4c3nc3c4c(=O)n(C)c(=O)n3C)cc2)c1 11692408 ZQJDCUZRLGLKAC-UHFFFAOYSA-N 417.469 2.473 0 40 HEAB COc1ccc(CC(=O)N2CCC[C@@H](Cn3nnc(-c4ccncc4)n3)C2)cc1OC 12085403 CLJRSQOUINIHAW-QGZVFWFLSA-N 422.489 2.234 0 40 HEAB O=C(CN1C(=O)N2CCCN=C2c2ccccc21)NC[C@H]1COc2ccccc2O1 12142805 FVGNYFSTSDZOOQ-HNNXBMFYSA-N 406.442 2.035 0 40 HEAB O=C(NCCS(=O)(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1 12422800 QOAXENVPRFMHDS-UHFFFAOYSA-N 421.950 2.217 0 40 HEAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCC3)ccc2OC)c(OC)c1 12526306 WLUADFRVCHMCQA-UHFFFAOYSA-N 406.460 2.359 0 40 HEAB COCCCN(C(=O)c1ccc(C)c(C)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 12767523 CHSOWFXEPDLTOO-UHFFFAOYSA-N 402.495 2.075 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(C)Cc1ccccc1C 13058100 CKPLGLXRTGNXCT-UHFFFAOYSA-N 405.520 2.324 0 40 HEAB O=S(=O)(c1ccc(N2CCN(Cc3ccccc3F)CC2)nc1)N1CCCC1 14233228 OEMPQZGPQJMETM-UHFFFAOYSA-N 404.511 2.327 0 40 HEAB CC(C)N1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)sc2C1 15880198 KOQOAJURLOZCMU-UHFFFAOYSA-N 408.549 2.412 0 40 HEAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cccnc3O)CC2)c(C)c1C 18013639 JFJGMYFNNABWTJ-UHFFFAOYSA-N 417.531 2.476 0 40 HEAB C[C@H](NC(=O)c1ccccc1F)C(=O)N1CCC(O)(Cn2ccc3ncccc32)CC1 19077800 PHBSOUYJNSJCBI-INIZCTEOSA-N 424.476 2.347 0 40 HEAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)[C@H]3CC(=O)N(C)C3)CC1)N2 19128440 FSPPREZRFCDWNS-SOUVJXGZSA-N 413.444 2.196 0 40 HEAB CC(=O)N1CCC[C@]1(Cc1cc(-c2ccccc2)no1)C(=O)NCCN1CCCC1=O 19696622 CCAHEJMYTCMHNR-QHCPKHFHSA-N 424.501 2.004 0 40 HEAB Cc1cccc(CNC(=O)c2ccc(=O)n(CC(=O)N3CCc4ccccc43)c2)n1 19751074 KRYPSMFXZCDVAC-UHFFFAOYSA-N 402.454 2.071 0 40 HEAB CNc1cc(C(=O)N2CC[C@H](c3cc(C(=O)NCCO)c4ccccc4n3)C2)ccn1 19756954 DFFYBTNCFVBFSV-INIZCTEOSA-N 419.485 2.023 0 40 HEAB NS(=O)(=O)c1cccc(S(=O)(=O)N[C@H](c2ccccc2)c2cccs2)c1 23024470 ONQSTOSBECYUKA-QGZVFWFLSA-N 408.526 2.463 0 40 HEAB Cc1nn(CC(=O)N(C)[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c(=O)c2ccccc12 24759965 SXFPRDKSXVHERN-HNNXBMFYSA-N 413.499 2.328 0 40 HEAB O=C(c1cccnc1-n1cncn1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 24809586 RTTZMPRMUIXAEF-UHFFFAOYSA-N 403.368 2.039 0 40 HEAB CCOc1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2Br)cc1 27743532 FWNNVFJEOGFPLL-UHFFFAOYSA-N 400.254 2.294 0 40 HEAB Cc1ccc(C(=O)O[C@H](CN2CCOCC2)CN2C(=O)c3ccccc3C2=O)cc1 28293195 QTZOKMABERTYOL-GOSISDBHSA-N 408.454 2.149 0 40 HEAB Cn1nccc1CNS(=O)(=O)c1cc(Br)ccc1Br 30595876 WDEMBUUSVIDDCA-UHFFFAOYSA-N 409.103 2.424 0 40 HEAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)Nc1cc2ccccc2oc1=O 38531243 CVYRGMVRLRPQRX-HNNXBMFYSA-N 415.471 2.147 0 40 HEAB COC(=O)c1ccc(C)c(OCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)c1 40060531 GFFHCTCNZSGQBS-KRWDZBQOSA-N 409.504 2.119 0 40 HEAB Cc1ccccc1Cn1nnc2c(=O)n(CC(=O)Nc3cc(F)ccc3F)cnc21 40477215 JQDPZYSKRCMRNI-UHFFFAOYSA-N 410.384 2.262 0 40 HEAB CCN(Cc1ccccc1)C(=O)Cn1cnc2c(nnn2Cc2cccc(F)c2)c1=O 40478193 SWCUVIUWUWJPGB-UHFFFAOYSA-N 420.448 2.224 0 40 HEAB O=C(Cn1cc(S(=O)(=O)N2CCCCCC2)ccc1=O)Nc1cccc(F)c1 49410522 JHAQJPCFNFXUDG-UHFFFAOYSA-N 407.467 2.191 0 40 HEAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCO[C@H](C(N)=O)C2)cc1 50857253 CAGIRDSRZZCSCV-FQEVSTJZSA-N 407.470 2.489 0 40 HEAB O=C(NCCC(=O)N1CCN(CC2CC2)CC1)c1cc(F)ccc1Br 55673874 PPPGCBJBSQDBHA-UHFFFAOYSA-N 412.303 2.262 0 40 HEAB Cc1nnnn1[C@H](Cc1cccc(F)c1)C(=O)NCCCN1CCc2ccccc21 58055534 RQPJXLRLKFDBRM-OAQYLSRUSA-N 408.481 2.473 0 40 HEAB COCC(=O)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2CCCc2ccccc2)cc1 67896608 HAFZHFFBNSALGT-NFBKMPQASA-N 412.486 2.165 0 40 HEAB biogenic,in-vitro O=S(=O)(NC1CCN(C[C@@H](O)c2ccc3c(c2)OCO3)CC1)c1ccc(F)cc1 71810520 YPOMGDULXKDLQX-GOSISDBHSA-N 422.478 2.031 0 40 HEAB O=C(CNC(=O)N1CCN(c2ccccc2)CC1)Nc1ccc2occc(=O)c2c1 72401670 BCVPJMPERNZRRR-UHFFFAOYSA-N 406.442 2.263 0 40 HEAB O=S(=O)(Nc1cnc(N2CCOCC2)nc1)c1ccc(OC(F)(F)F)cc1 77196711 FMMULAUJBLNLFI-UHFFFAOYSA-N 404.370 2.013 0 40 HEAB CCOCCCNc1nnc(S(=O)(=O)[C@H](C)c2nnc(CC(C)C)o2)s1 78806345 PDMOMKSCPQKJEO-LLVKDONJSA-N 403.530 2.493 0 40 HEAB CC(=O)N1C[C@H]2C3(CCN(C(=O)Cc4ccccc4)CC3)CC[C@@]2(C(=O)N(C)C)C1 96143793 DOZPHDNVYMJUIY-GBXCKJPGSA-N 411.546 2.185 0 40 HEAB CC(C)n1cnc([C@H]2CN(S(C)(=O)=O)c3ccc(C(=O)N4CCCC4)cc32)n1 96267805 FARYHSVJLSQZOP-INIZCTEOSA-N 403.508 2.007 0 40 HEAB Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccoc5)CC4)c3CO2)cc1 97151829 ZQQWMRHIVJULHO-IBGZPJMESA-N 421.457 2.049 0 40 HEAB CCCS(=O)(=O)N1CCC[C@H](C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)C1 105678886 SMBHDZDSFYHDJB-FUHWJXTLSA-N 422.526 2.217 0 40 HEAB CN(Cc1nc(-c2cccs2)no1)C(=O)c1cccc(N(C)S(C)(=O)=O)c1 222425219 QQAIQMPOVZHTER-UHFFFAOYSA-N 406.489 2.466 0 40 HEAB CN1CCN([C@H]2CC[C@](CNC(=O)c3ccccn3)(c3ccccc3)CC[C@@H]2O)CC1 257318583 VOORILHFOZAILM-LSQMVHIFSA-N 422.573 2.300 0 40 HEAB O=C(c1cccnc1)N1CCC2(CC1)CCn1c2nnc(-c2ccc(F)cc2)c1=O 306123535 APQJWXXIRFKLKM-UHFFFAOYSA-N 405.433 2.417 0 40 HEAB CN1CCN(c2nc3c(s2)CN(C(=O)c2ccn(C)n2)Cc2ccccc2-3)CC1 306124276 BLLMSYFZBGFQAO-UHFFFAOYSA-N 408.531 2.451 0 40 HEAB C[C@]1(NC(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)CCS(=O)(=O)C1 575425488 ZJOZLQJXQRQRCJ-KRWDZBQOSA-N 409.489 2.280 0 40 HEAB CCOc1ccc(CNC[C@@]2(O)CCN(C(=O)c3ccc(Cl)cc3)C[C@@H]2O)cc1 585291006 YYHYXCVLWQKFOO-UNMCSNQZSA-N 418.921 2.466 0 40 HEAB Cc1nc(Nc2nnc(C)s2)cc([C@H]2CCCN2C(=O)/C=C/c2cnn(C)c2)n1 585292192 YFGFBXXTJUFLMW-FYCOFBDGSA-N 410.507 2.799 0 40 HEAB Cc1ccc(C(=O)N2CC[C@@H](C)[C@H](O)C2)cc1S(=O)(=O)NCc1ccccc1 1546293285 OIAWPHQJAAWNRD-DNVCBOLYSA-N 402.516 2.316 0 40 HEAB O=C(OCC(=O)N1CCCCC1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 3228691 INDUXMKOCZJLGT-UHFFFAOYSA-N 416.499 2.334 0 40 HEAB Cc1ccc(S(=O)(=O)NNc2nnc(Cc3ccc(Cl)cc3)c(O)n2)cc1 4225147 KPOKHPORTSIDIY-UHFFFAOYSA-N 405.867 2.435 0 40 HEAB CCc1ccc(-n2c(C)c(C)n3c4c(=O)n([C@H](C)C(C)=O)c(=O)n(C)c4nc23)cc1 4912138 QTLORTNWKWHXET-CQSZACIVSA-N 407.474 2.468 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21)Nc1cccc(Cl)c1 4969734 IHZJRGWYGHJROO-HZPDHXFCSA-N 401.785 2.411 0 40 HEAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3cc(C)on3)nc1=O)CCC2 5254235 CPRMZIYFFDXDCU-UHFFFAOYSA-N 405.524 2.101 0 40 HEAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)c1 5415009 GQOUOJJIPMSUSX-UHFFFAOYSA-N 415.471 2.320 0 40 HEAB COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC 8379567 ASDWOOLILFYQRI-UHFFFAOYSA-N 418.515 2.170 0 40 HEAB NC(=O)c1ccsc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1N 8735503 UIDJFUUXKLTWDS-UHFFFAOYSA-N 408.896 2.204 0 40 HEAB CCCc1cc(O)nc2nnc(SCC(=O)Nc3nnc(SCC)s3)n12 9829355 HJDVWJVVVJVXBP-UHFFFAOYSA-N 411.538 2.477 0 40 HEAB O=C(Cn1ncn2nc(-c3ccc(F)cc3)cc2c1=O)Nc1ccc2c(c1)OCCO2 11666390 BMPPKGVPRUXADD-UHFFFAOYSA-N 421.388 2.107 0 40 HEAB O=c1[nH]c2ccc(S(=O)(=O)NCc3ccccc3CN3CCCCC3)cc2[nH]1 12239534 KWGSNMDBEZRJFN-UHFFFAOYSA-N 400.504 2.321 0 40 HEAB CN1CCN(c2ccccc2NC(=O)CCS(=O)(=O)c2ccc(F)cc2)CC1 12558257 PGSYJPDAYULGQY-UHFFFAOYSA-N 405.495 2.380 0 40 HEAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NCc3ccccn3)cc1O2 13728155 KTMKCOLUOVLHPL-UHFFFAOYSA-N 423.469 2.123 0 40 HEAB CCOc1ccc(OCCNC(=O)CCN2C(=O)NC3(CCCCC3)C2=O)cc1 14254613 XTGTYYOVSCAUIY-UHFFFAOYSA-N 403.479 2.225 0 40 HEAB COc1ccc(OCCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 17846509 UKEVZOQPXHOTTC-UHFFFAOYSA-N 418.515 2.138 0 40 HEAB Nc1c(C(=O)[C@@H]2CCCN2C(=O)CCCN2CCCC2=O)cnn1-c1ccccc1 19374428 DAGVMZGGRXLCSS-SFHVURJKSA-N 409.490 2.031 0 40 HEAB CN(C)c1ncc(C(=O)N2CCC[C@H](c3nc(-c4cccs4)cc(=O)[nH]3)C2)cn1 19585428 YMXPWJPBXOZRLV-ZDUSSCGKSA-N 410.503 2.374 0 40 HEAB COCCCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCN(Cc1ccccc1)CC3 19593313 GTGXXJFBRORLCB-UHFFFAOYSA-N 420.513 2.221 0 40 HEAB CC(C)OCC(=O)N1CC[C@@H](c2cc(C(=O)N3CCOCC3)c3ccccc3n2)C1 19760924 ZYEXEHJWOXESPO-QGZVFWFLSA-N 411.502 2.448 0 40 HEAB CNC(=S)N(CCCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 19823890 NZWVFKBFOPKBJL-UHFFFAOYSA-N 402.564 2.174 0 40 HEAB O=C(NCc1ccccn1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007687 KHSGVZQOXONPHQ-FQEVSTJZSA-N 413.474 2.427 0 40 HEAB CCS(=O)(=O)N(CC(=O)N[C@H](C)c1ccc(OC)cc1)c1ccc2c(c1)OCO2 20106044 YEKRSRDCBZATLM-CQSZACIVSA-N 420.487 2.457 0 40 HEAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2F)S(C)(=O)=O)cc1OC 20460239 GNTZQAGYKYRMEC-CYBMUJFWSA-N 410.467 2.486 0 40 HEAB Cc1nn2c(NC(=O)CSCC(=O)Nc3cccc(Cl)c3)csc2nc1=O 20721343 FEPMFLDLFGJPMU-UHFFFAOYSA-N 423.907 2.423 0 40 HEAB O=C(OCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1O 21466451 LCKQVEXHBVPFFF-HNNXBMFYSA-N 423.874 2.423 0 40 HEAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCN(c3ncccn3)CC2)C1=O 23382283 GRMYUPGCRCCERA-QHCPKHFHSA-N 416.485 2.177 0 40 HEAB CC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(C(=O)O)c2)cc1 23718049 ZZLUROGZZYTYKD-UHFFFAOYSA-N 416.452 2.011 0 40 HEAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1nc2c(s1)CCC2 32905043 DXXAZQSUMYTMBO-UHFFFAOYSA-N 423.516 2.100 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)c2c[nH]c(=S)n2-c2ccccc2)s1 32928247 OHJRPRFCCWLVGO-UHFFFAOYSA-N 408.530 2.216 0 40 HEAB O=C(CN(C(=O)c1csnn1)c1ccc2c(c1)OCO2)NCCc1ccccc1 35289227 RVMZYJSVDJOGHQ-UHFFFAOYSA-N 410.455 2.273 0 40 HEAB O=C(CN1C(=O)CCC1=O)N1CCC[C@H](c2nnc(-c3ccccc3F)s2)C1 42380208 GYOTWXJZJFRZML-LBPRGKRZSA-N 402.451 2.199 0 40 HEAB COc1ccc(C)cc1NC(=O)CNC(=O)CNC1(c2noc(C)n2)CCCCC1 48326558 VZIUUGRLJJQJJV-UHFFFAOYSA-N 415.494 2.199 0 40 HEAB Cc1nc(N2CCOCC2)ccc1NC(=O)COc1cccc(N2CCCC2=O)c1 84028800 XNUDVSPFTJHGLA-UHFFFAOYSA-N 410.474 2.371 0 40 HEAB CCOC(=O)C1=NN(c2ccc(OC)cc2)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12 100935202 GTCNFIYRHSJUQB-MJGOQNOKSA-N 423.425 2.001 0 40 HEAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(N)=O)c1ccc(F)c(F)c1 113965143 XRVIUJVGFWZHPV-UHFFFAOYSA-N 411.430 2.249 0 40 HEAB C[C@@H](NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222676550 CPIUTMXVMVWMGM-CYBMUJFWSA-N 408.451 2.240 0 40 HEAB CN(CCCC(=O)NC[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccccc1 225272089 NNJZYFVGOBIXIJ-MRXNPFEDSA-N 404.488 2.044 0 40 HEAB O=C1CCCN1Cc1cn(C2CN(C(=O)c3cccc(Oc4ccccn4)c3)C2)nn1 225632222 WGZHUNZOQHGBJQ-UHFFFAOYSA-N 418.457 2.285 0 40 HEAB CS(=O)(=O)N(CC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1)C1CCCCC1 226040863 JLHWADZVTYQKID-UHFFFAOYSA-N 421.563 2.384 0 40 HEAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C1=O 408549120 PKLYFEPIOJEPIA-LICLKQGHSA-N 410.382 2.030 0 40 HEAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1 408607597 MXCURICOVMMFJH-UHFFFAOYSA-N 405.476 2.077 0 40 HEAB CCc1ccc(CNC(=O)c2ccccc2NC(=O)C(=O)NC[C@@H]2CCCO2)cc1 408709470 AWVNGWAWLYBVMI-SFHVURJKSA-N 409.486 2.413 0 40 HEAB COc1ccc(CCNC(=O)CNS(=O)(=O)c2c(C)cc(C)cc2C)cc1OC 409115268 LJECELXUMKENAE-UHFFFAOYSA-N 420.531 2.266 0 40 HEAB O=C(N=c1cc[nH]cc1)c1cccc(NC(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)c1 505754898 OBWQXUUXTVFMSZ-CYBMUJFWSA-N 406.364 2.105 0 40 HEAB COc1ncccc1CN1CC[C@H]2CC(=O)NC[C@H](O)C(C)(C)COCCC[C@H]2C1 1534613484 UXRJPFYGVICCCK-BJLQDIEVSA-N 419.566 2.232 0 40 HEAB CN1CCCN(C(=O)[C@@H]2CN(CC3CCOCC3)[C@H]3c4ccccc4OC[C@@H]23)CC1 1772595967 WHKFLXUEZOJMFH-GIWBLDEGSA-N 413.562 2.259 0 40 HEAB O=C(COC(=O)COc1ccc(Br)cc1)NCc1ccc2c(c1)OCO2 3260440 GXANDDUCRALINV-UHFFFAOYSA-N 422.231 2.416 0 40 HEAB COCCNC(=O)CN1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1 4400660 ISZUENVJSCBKJN-UHFFFAOYSA-N 402.417 2.054 0 40 HEAB COC(=O)[C@@]1(C(F)(F)F)N=C2Sc3cccc(C)c3N2C(N2CCOCC2)=N1 4623203 VPHMZMUJRAGHSK-INIZCTEOSA-N 414.409 2.397 0 40 HEAB Cc1ccc(C(=O)[C@H](C)OC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1 5366900 XTDFMCZITMEYDZ-AWEZNQCLSA-N 400.456 2.238 0 40 HEAB CN(C(=O)C(C)(C)C)c1ccc(OCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 6357153 OJOBSZOSTGOIPM-UHFFFAOYSA-N 419.503 2.360 0 40 HEAB COC(=O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)cc1 7725846 ZCXVJDDAXHWSLX-UHFFFAOYSA-N 402.472 2.269 0 40 HEAB CCCNC(=O)CN(C)C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O 7986688 FHFKHMAHMXVPTH-UHFFFAOYSA-N 416.478 2.249 0 40 HEAB CC(C)(C)c1ccc(OCCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 8155554 DOSMLUCYKYCHGU-UHFFFAOYSA-N 416.499 2.324 0 40 HEAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NC2CC2)c1 8394864 NHTMRDCRTGVDPG-MRXNPFEDSA-N 400.504 2.391 0 40 HEAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C)C[C@@H]3COc4ccccc4O3)C2=O)cc1 8502642 ZDVOEKVFLVBZDY-UZUQRXQVSA-N 423.469 2.060 0 40 HEAB Cc1cccc(C(=O)NCC(=O)OCc2cc(=O)n3nc(CC(C)C)sc3n2)c1 8605395 WGPRDEZMYWRUFM-UHFFFAOYSA-N 414.487 2.131 0 40 HEAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)c1ccc(F)cc1 8927483 OQKSHIDEECSBNL-CQSZACIVSA-N 418.808 2.399 0 40 HEAB CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2[C@H]1c1ccccc1OC 9576297 PCWKPQGMJMZOKK-INIZCTEOSA-N 418.475 2.404 0 40 HEAB COc1ccc(C(=O)OCc2ccccc2Br)cc1S(N)(=O)=O 11105925 SCHJAPBYEDETJJ-UHFFFAOYSA-N 400.250 2.462 0 40 HEAB CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2nnc3ccccn23)c1 11915380 FABCGTFXAPUCRV-UHFFFAOYSA-N 421.910 2.042 0 40 HEAB COc1cc(C(=O)N[C@H](C)C(=O)N2CCc3sccc3C2)cc(OC)c1OC 12214706 YPCYHFGACPLAOW-GFCCVEGCSA-N 404.488 2.477 0 40 HEAB CCCCn1c(N2CCN(S(C)(=O)=O)CC2)nc2sc3c(c2c1=O)CCCC3 12323471 WBYXDGRWPPJWBI-UHFFFAOYSA-N 424.592 2.219 0 40 HEAB Cc1cccc(OCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c1C 12949702 LZOLUFUCPVLYOQ-UHFFFAOYSA-N 412.515 2.096 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1 13042296 GNZXUNNUWCAZPZ-UHFFFAOYSA-N 412.489 2.216 0 40 HEAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(C=O)CC2)ccc1C 13646536 XGRXJZVZNAOFGP-UHFFFAOYSA-N 401.488 2.018 0 40 HEAB C[C@H](C(=O)Nc1ccc(F)cc1)N(C)CC(=O)N1CCN(Cc2ccccc2)CC1 14185147 SVTIPWVLWWSZGT-GOSISDBHSA-N 412.509 2.429 0 40 HEAB CCS(=O)(=O)N(C)c1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1 14401355 NZYMQFJFAKHZLO-UHFFFAOYSA-N 406.504 2.462 0 40 HEAB CCOC(=O)C1=NO[C@@H](Cc2c(Br)c3c(c(OC)c2OC)OCO3)C1 14987671 DYIOPLHLTQJKJP-QMMMGPOBSA-N 416.224 2.446 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2ccc(N(C)C)cc2)NC(=O)N[C@@H]1c1ccco1 18220775 YWYNIRIYHJDGJN-GOSISDBHSA-N 413.430 2.374 0 40 HEAB CC(=O)N1CCC(C(=O)N2CCC(C(=O)c3cnn(-c4ccccc4)c3N)CC2)CC1 19016716 HZNZOHHFIQDBEJ-UHFFFAOYSA-N 423.517 2.134 0 40 HEAB CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCOCC1 19499627 LYJLOHJOQDRJMA-GOSISDBHSA-N 412.494 2.090 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(c3ncccc3S(C)(=O)=O)CC2)cc1 19557009 SXQOFQYZKVOFMH-UHFFFAOYSA-N 410.517 2.062 0 40 HEAB CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@H]2CN(CC3=CCCOC3)CCO2)n1 19692963 GGVYMTSXVKYRJA-HXUWFJFHSA-N 423.517 2.029 0 40 HEAB CNc1nc(C2CCN(C(=O)c3scnc3C)CC2)nc2c1CCN(C(C)=O)C2 19710835 PLSGTEJJQBXIMF-UHFFFAOYSA-N 414.535 2.208 0 40 HEAB Cc1ccc([C@H](CNC(=O)c2cc(-c3cn(C)nc3C)[nH]n2)N2CCOCC2)cc1 19718758 URPUAGWMMYDMGR-NRFANRHFSA-N 408.506 2.230 0 40 HEAB CC(C)Cn1c(CN2CCOCC2)nnc1SCC(=O)N1CCc2ccccc21 19991406 OAFGAAORSIYGOV-UHFFFAOYSA-N 415.563 2.448 0 40 HEAB O=C(COc1ccccc1Cl)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 20032866 BZLUMCDZNORJDH-UHFFFAOYSA-N 424.906 2.056 0 40 HEAB CCOc1cccc(CNC(=O)[C@@H]2CN(S(=O)(=O)CC)c3ccccc3O2)c1 20487457 LTGSYIDNWPXLRX-IBGZPJMESA-N 404.488 2.319 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)NCc1ccccn1 22248533 CDEOCPSNZPEHGD-UHFFFAOYSA-N 411.911 2.461 0 40 HEAB Cc1nn(C)cc1S(=O)(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 22418473 AGDHGSDFFVSWPT-UHFFFAOYSA-N 402.442 2.254 0 40 HEAB CCCn1nc(C(=O)Nc2nc(CN3CCOCC3)cs2)c2ccccc2c1=O 23312388 BUAGHVWLPLOSPN-UHFFFAOYSA-N 413.503 2.348 0 40 HEAB O=C(c1cccc(Oc2ccccc2)c1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 23762804 GAECBSLTSHWSBF-SFHVURJKSA-N 400.500 2.424 0 40 HEAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCOc1ccccc1 25909660 LRCRKSQLUJMLDI-FQEVSTJZSA-N 402.516 2.348 0 40 HEAB O=C(NCc1ccncc1)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1 33325363 NIPUYVFHNKAAKI-CQSZACIVSA-N 402.501 2.296 0 40 HEAB CCn1ncc([C@H](C)NC(=O)CCn2c(=O)cc(C(F)F)c3cn(C)nc32)c1C 36621581 DIALSDGVARHHPQ-NSHDSACASA-N 406.437 2.465 0 40 HEAB Cc1cc(=O)n(CC(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CC3)c2ccccc12 36752623 DOQJLGGEFMURTB-UHFFFAOYSA-N 411.483 2.271 0 40 HEAB CCc1noc(COC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)n1 40049448 MPPQLOHTXSXDRS-UHFFFAOYSA-N 415.418 2.054 0 40 HEAB COC(=O)c1cc(S(N)(=O)=O)ccc1OCc1ccc(Br)cc1 40119256 FCPMABYPCQGROA-UHFFFAOYSA-N 400.250 2.462 0 40 HEAB O=C1C[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CCN1 40149725 DOEXPMOKSWTSMH-IBGZPJMESA-N 413.499 2.065 0 40 HEAB Cc1cc(C)c(NC(=O)Cn2cnc3nc(N4CCOCC4)sc3c2=O)c(C)c1 45970444 ALXNDRFEXVNBOX-UHFFFAOYSA-N 413.503 2.254 0 40 HEAB CN(CC(=O)Nc1ccc2c(c1)OC(C)(C)O2)C1=NS(=O)(=O)c2ccccc21 47224945 UCASFVMYHBIOHA-UHFFFAOYSA-N 401.444 2.213 0 40 HEAB COc1cc([C@@H]2CC(O)=Nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)cc(OC)c1O 71282101 XLOGHNQLWXJKTD-OLZOCXBDSA-N 421.475 2.398 0 40 HEAB COC(=O)C1(O)CCN(C(=O)[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)CC1 95455962 OAWNKBYLSMIDGA-SFHVURJKSA-N 418.534 2.265 0 40 HEAB C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 97133747 FDKNUIHNUVRPKS-PBHICJAKSA-N 402.472 2.098 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1 101261652 NMMJQMRQMYERHR-FXZJEQNSSA-N 421.446 2.198 0 40 HEAB O=C(c1ccccc1)[C@@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2C=CC=NN12 103529287 BUWQZFHYJRCEMK-XCLNPWKQSA-N 415.405 2.012 0 40 HEAB CC1CCC2(CC1)NC(=O)N(CC(=O)NC1CCN(Cc3ccccc3)CC1)C2=O 105183649 FQALTMVAQSOUSZ-UHFFFAOYSA-N 412.534 2.268 0 40 HEAB CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)c3ncccc23)cc1 223280586 KMFJZUMPDBUBMS-UHFFFAOYSA-N 401.444 2.169 0 40 HEAB CCc1ccccc1O[C@@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224243122 PVUKJLJSLXUUMZ-INIZCTEOSA-N 420.531 2.462 0 40 HEAB CN([C@@H](C(=O)N1CCN(c2ccccc2F)CC1)c1ccccc1)S(C)(=O)=O 225641058 FSKNYAIQXMMSCG-LJQANCHMSA-N 405.495 2.107 0 40 HEAB NC(=O)[C@]1(c2ccccn2)CCCN(CC(=O)Nc2ccc(OC(F)F)cc2)C1 257290803 QEJHQWSAEAWBFS-HXUWFJFHSA-N 404.417 2.141 0 40 HEAB CNc1nc([C@@H]2CCN(C(=O)CCc3ccc(OC)cc3)C2)nc2c1CN(C)CC2 257325884 WUVZBTKQCOLGNH-QGZVFWFLSA-N 409.534 2.464 0 40 HEAB COc1cccc(-c2cnc3c(N4CCN(Cc5cnn(C)c5)CC4)nccn23)c1 306123973 BBYNOMLLJPIPCK-UHFFFAOYSA-N 403.490 2.461 0 40 HEAB CN1C[C@@H](C(=O)N(C)Cc2ccccc2)OC2(CCN(Cc3cccnc3)CC2)C1 306141359 VTAWNOJXILTURM-QFIPXVFZSA-N 408.546 2.405 0 40 HEAB COc1ccc(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)cc1OC 408705815 NZYGJLUNQXATRO-UHFFFAOYSA-N 408.476 2.113 0 40 HEAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)NCC(C)C)cc1 409197355 CMQZNIQNKBMRHN-UHFFFAOYSA-N 420.487 2.425 0 40 HEAB Cc1cc(-c2nc(-c3ccc([C@@]4(C)NC(=O)NC4=O)cc3)no2)c2c(C)n[nH]c2n1 546941087 TVSCZTBYCJFJAS-HXUWFJFHSA-N 403.402 2.346 0 40 HEAB O=C(CN1CCN(c2cc3c(nn2)CCC3)CC1)Nc1ccc(Br)cc1 575618545 CKJAHDWUVKHDHX-UHFFFAOYSA-N 416.323 2.489 0 40 HEAB Cc1cccc(NC(=O)CSCC(=O)N2CCC(CO)(NCC3CC3)CC2)c1 1559005814 JGVYMCFDHIWNQS-UHFFFAOYSA-N 405.564 2.020 0 40 HEAB O=C(NCCN1C(=O)COc2ccccc21)c1cnn2cccc(Br)c12 1598412212 BIXAWLGSVIMNOK-UHFFFAOYSA-N 415.247 2.252 0 40 HEAB Cc1cc(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc2ccccc2F)ccc1-n1ccnc1 1628100966 IGBVDRVRCSNCFG-NQIIRXRSSA-N 422.460 2.463 0 40 HEAB Cc1nc2ccccc2n1CCC(=O)NC[C@@]1(O)CCCN(c2ccc(F)cn2)C1 2037880191 OOYQAMGTEDJOGG-QFIPXVFZSA-N 411.481 2.417 0 40 HEAB COC(=O)c1c(NC(=O)COc2ccccc2)sc(C(=O)N2CCOCC2)c1C 871411 KQGZHLGLUVNAFX-UHFFFAOYSA-N 418.471 2.333 0 40 HEAB CCS(=O)(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)Cc1ccccc1 1368403 LZVBZDSRJBSVHB-UHFFFAOYSA-N 409.533 2.254 0 40 HEAB CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCO)CC(=O)N21 2108903 DVVSYAZDRPABDL-WMZHIEFXSA-N 419.481 2.244 0 40 HEAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccn(CC)n3)c(=O)n2[C@@H]1c1ccccc1 2787583 RESDYBIKDJUNCW-XEYRCQSKSA-N 422.510 2.015 0 40 HEAB CN(C)CCCNC(=O)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc21 4305644 ILAGISOMWLFICY-SFHVURJKSA-N 400.548 2.036 0 40 HEAB O=C(COCC(=O)N1CCN(c2ccccc2F)CC1)NCCC1=CCCCC1 4711118 WDTUEVGTKHNUKH-UHFFFAOYSA-N 403.498 2.498 0 40 HEAB O=C(NCCc1c[nH]c2ccccc12)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2 4850620 PXKDILGLTFQMJG-UHFFFAOYSA-N 402.454 2.301 0 40 HEAB O=C(Nc1ccc(N2CCOCC2)cc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 4901735 VWRKXDAPBBXNCM-INIZCTEOSA-N 423.469 2.286 0 40 HEAB Cc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c(C)n1C1CC1 7575292 LKTIAAWHDKYWLM-UHFFFAOYSA-N 419.503 2.486 0 40 HEAB O=C([C@H]1CN(C(=O)C2=Cc3ccccc3OC2)c2ccccc2O1)N1CCOCC1 8156040 DULXAPZUKXMUBR-OAQYLSRUSA-N 406.438 2.115 0 40 HEAB Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)c1 8164557 RGPUFWVHMVZQQD-UHFFFAOYSA-N 402.516 2.356 0 40 HEAB CN(Cc1ccccc1)Cc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)N2CCCC2)nn1 8299107 FJZGBUWIVLRTSI-MZYLBHOOSA-N 422.577 2.243 0 40 HEAB biogenic,in-vitro Cc1ccc(Cn2c(=O)c3c(nc4n(-c5ccccc5N)c(C)cn34)n(C)c2=O)cc1 10233436 DKLKZJZWPYXRSO-UHFFFAOYSA-N 414.469 2.386 0 40 HEAB COC(=O)COC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 11392613 XHHDBXWGTYEYIW-UHFFFAOYSA-N 400.840 2.151 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2ccc(O)cc2)NC(=O)N[C@H]1c1cccs1 12485371 IXDAGQVVAYZGFX-INIZCTEOSA-N 402.428 2.482 0 40 HEAB Cc1nc(-c2ccc(CNC(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)o2)cs1 12619865 VVELWWBWZHXRAL-UHFFFAOYSA-N 410.455 2.421 0 40 HEAB Cc1ccc(OCCNC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 12851880 XDWXKRVKKMGZPK-UHFFFAOYSA-N 421.494 2.229 0 40 HEAB C[C@H](NC(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 12992142 RKIOMBKDMNPGKU-KRWDZBQOSA-N 419.522 2.400 0 40 HEAB CC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCN(c3ncccn3)CC1)C2=O 13062128 HGBRBVDPKUQVHL-UHFFFAOYSA-N 400.527 2.083 0 40 HEAB COC(=O)Cc1csc(NC(=O)Cc2c(C)c3ccc(OC)cc3oc2=O)n1 13551367 QLVCWJXIPKWLJD-UHFFFAOYSA-N 402.428 2.463 0 40 HEAB Cc1nn(C)c(C)c1C[C@@H]1[C@@H](O)c2ccccc2S(=O)(=O)N1Cc1cccnc1 13734858 HBMBMEDFPPMTJC-CTNGQTDRSA-N 412.515 2.281 0 40 HEAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1cnc2sccn2c1=O 14230538 OPLPSTNLYYIJCV-UHFFFAOYSA-N 413.484 2.455 0 40 HEAB O=C(CSc1nnnn1C[C@@H]1CCCO1)Nc1ccc(CN2CCCC2)cc1 14242626 NTNGZCSSNZKMEG-KRWDZBQOSA-N 402.524 2.179 0 40 HEAB CCCNS(=O)(=O)c1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1OC 14291959 DBVZJQQVWOVTDR-UHFFFAOYSA-N 417.531 2.346 0 40 HEAB CCn1cc(CNCC2=NO[C@H](Cc3cc(OC)c4c(c3OC)OCO4)C2)c(C)n1 15084116 CBDGBVAQYVFIMX-QGZVFWFLSA-N 416.478 2.435 0 40 HEAB Cc1ccc(-c2cccc(C[C@@]3(C(N)=O)CN(C(=O)[C@@H]4CCCO4)CCO3)c2)cc1 19212651 OJBWDLJWLRNDIJ-URXFXBBRSA-N 408.498 2.466 0 40 HEAB Cc1cccc(-c2ccc(C[C@@H]3CN(C(=O)[C@H]4CC(=O)N(C)C4)CCNC3=O)cc2)c1 19235386 MVSKBUOJBMYSEZ-YADHBBJMSA-N 419.525 2.257 0 40 HEAB Cc1cnc(-c2nnc([C@@H]3CCN(C(=O)[C@H]4CC(=O)Nc5ccccc54)C3)o2)cn1 19239140 VBRNZMDZTIMKGU-HIFRSBDPSA-N 404.430 2.277 0 40 HEAB CCCC(=O)N1CCC[C@H](c2cc(=O)[nH]c(C3CCN(C(=O)C4CC4)CC3)n2)C1 19501287 KCLTZEFDPAHQRS-KRWDZBQOSA-N 400.523 2.392 0 40 HEAB COc1ccc(F)c(CN2C[C@@H]3[C@@H](CC[C@@]3(O)c3cnc(OC)nc3OC)C2)c1 19551695 UBVGUTIFLVIVBN-KPFBPEDLSA-N 403.454 2.371 0 40 HEAB CNc1nc(C2CCN(C(C)=O)CC2)nc2c1CN(C(=O)c1cc(C3CC3)on1)CC2 19710847 VPVJGNPVLJHIHV-UHFFFAOYSA-N 424.505 2.308 0 40 HEAB COCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C 19931306 TZXPVTVHDCAALU-IBGZPJMESA-N 404.532 2.264 0 40 HEAB COc1ccc(CNC(=O)[C@@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)cc1OC 20482394 CKXJDHUDDUSDDT-CYBMUJFWSA-N 410.467 2.314 0 40 HEAB NS(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cc(Cl)sc1Cl 22023424 CZDJCKCVWOWULN-UHFFFAOYSA-N 413.329 2.454 0 40 HEAB COc1ccc(CC(=O)NCCc2ccc(S(=O)(=O)NC(C)C)cc2)cc1OC 22226935 YSQDHHOVCQBNDU-UHFFFAOYSA-N 420.531 2.292 0 40 HEAB CCOc1ccccc1-n1ccn(CC(=O)NCc2ccccc2Cl)c(=O)c1=O 22723832 KVVPXRIPZKRGKJ-UHFFFAOYSA-N 413.861 2.368 0 40 HEAB COc1ccc(C)cc1NC(=O)C(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1 23107221 AZHLQVNKFVYHSF-LJQANCHMSA-N 415.465 2.271 0 40 HEAB COc1cccc(-n2ccnc2SCC(=O)N2CCN(C[C@H]3CCCO3)CC2)c1 23762632 ZOYYWPBMEXLUST-LJQANCHMSA-N 416.547 2.296 0 40 HEAB Cc1cc(C)n2nc(C(=O)N3CCN(Cc4nc5ccccc5s4)CC3)nc2n1 23956528 HLGLQJPWGMGNRU-UHFFFAOYSA-N 407.503 2.309 0 40 HEAB COC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)c1 28246069 VOYRLSHQTKNASW-UHFFFAOYSA-N 418.471 2.055 0 40 HEAB COC(=O)C1(NC(=O)c2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)CCC(C)CC1 48324270 MJRCZIFQUGTDMZ-WIVVBHTDSA-N 401.507 2.240 0 40 HEAB COc1ccc(S(N)(=O)=O)cc1NC(=O)c1ccc(-n2nc(C)cc2C)cc1 53776243 NWKILJANBMFECX-UHFFFAOYSA-N 400.460 2.397 0 40 HEAB Cc1nnc(NC(=O)[C@H](C)NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)s1 61718625 LDDPRBOPPJAELI-NSHDSACASA-N 408.915 2.359 0 40 HEAB OCCN1CCN(C[C@@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 82055728 YROSPBQXYVDYAU-OAQYLSRUSA-N 406.473 2.042 0 40 HEAB CN(CC(F)F)C1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1 83859020 UOECDTOTURTMMO-UHFFFAOYSA-N 415.506 2.273 0 40 HEAB COc1cnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CC3(Cl)Cl)cc2)nc1 95440786 HLGHSMDBGLZLIE-LBPRGKRZSA-N 417.274 2.418 0 40 HEAB CC(=O)c1cccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)CC2)c1 96099553 UMXCLTWUAHCUOY-UHFFFAOYSA-N 411.501 2.250 0 40 HEAB COc1ccc(S(=O)(=O)C2CCN(C(=O)CSc3ncccn3)CC2)cc1 96104175 CVCWSHIBAFKCFQ-UHFFFAOYSA-N 407.517 2.042 0 40 HEAB COc1ccc(CN2C(=O)N[C@@H](CC(=O)Nc3cccc(NC(C)=O)c3)C2=O)cc1 96115208 FQMQODQXMPDBIX-SFHVURJKSA-N 410.430 2.103 0 40 HEAB biogenic COCCN1CC[C@@H](c2nnc3ccc(C(=O)NCc4cccc(OC)c4)cn23)C1 96267479 YPEKJGILYBMGDH-QGZVFWFLSA-N 409.490 2.104 0 40 HEAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)cc3)C2=O)CC1 108077156 BPUWTKHTQCODDF-MHWRWJLKSA-N 418.471 2.445 0 40 HEAB COc1ccc(OC)c(N([C@@H](C)C(=O)NCc2ccccc2C)S(C)(=O)=O)c1 220210630 YZEQHTDKXWJFFR-HNNXBMFYSA-N 406.504 2.483 0 40 HEAB CCSc1nnc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)s1 222579132 WGIZFUZHWIOACP-UHFFFAOYSA-N 419.529 2.041 0 40 HEAB COc1cccc(N(C)C(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 222892802 AIDATANEFNPEKY-UHFFFAOYSA-N 418.515 2.312 0 40 HEAB COCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1 222999998 PFOWIQLBWCRVDR-KRWDZBQOSA-N 400.475 2.254 0 40 HEAB COC(=O)c1ccc(C)c(S(=O)(=O)NCc2nc(-c3cccc(OC)c3)no2)c1 223911364 XEAYOJUYDFJKIK-UHFFFAOYSA-N 417.443 2.319 0 40 HEAB COc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1ccc2c3c(cccc13)CC2 226862400 KIUOTLAOIKRWIY-UHFFFAOYSA-N 418.496 2.395 0 40 HEAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(C)=O)N2N=Cc4ccccc4[C@@H]32)cc1 248379311 MLRNODBQBXSTEP-ANULTFPQSA-N 401.422 2.357 0 40 HEAB CO[C@H]1CC[C@H](C(=O)N2CCC[C@H](C3=Nc4ccccc4S(=O)(=O)N3)C2)CC1 257255145 KGHYGFVOYMMORH-JYJNAYRXSA-N 405.520 2.452 0 40 HEAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)ccc1OCC(=O)OC 409097058 FQYVFXXQWJZGMB-ZRRZQRFHSA-N 423.443 2.235 0 40 HEAB COC(=O)c1ccc(OC)c(S(=O)(=O)NCC[C@H](CCO)c2ccsc2)c1 575621683 QXVUZTGHRWKOLM-CYBMUJFWSA-N 413.517 2.378 0 40 HEAB O=C(c1ccccc1)N1CC[C@H](O)[C@@](O)(CNCc2cccc(C(F)(F)F)c2)C1 585285707 SGNZANADOJNVAK-AZUAARDMSA-N 408.420 2.433 0 40 HEAB O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccccc3[nH]2)n1 1857523938 KNYVRFXIVWUGBZ-UHFFFAOYSA-N 408.437 2.390 0 40 HEAB CC(C)n1cnc(S(=O)(=O)N2C[C@@H]3CCC[C@@]3(COc3ncc(F)cn3)C2)c1 1888875919 KCISBYCCJSHHGG-KSSFIOAISA-N 409.487 2.263 0 40 HEAB CCc1nc(N2C[C@H]3CN(C(=O)CCc4c(C)noc4C)C[C@@H]3C2)nc(O)c1F 1888876321 WHOMKQWCIPZQSD-ZIAGYGMSSA-N 403.458 2.016 0 40 HEAB O=C(CF)N[C@@H](NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl 3147732 UXFRDBFGCHYPES-JTQLQIEISA-N 402.662 2.453 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)c1 4129266 HOQIPUDMWKGZOK-DXWTWGPWSA-N 409.435 2.039 0 40 HEAB CCOc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccccc3)c2=O)cc1 4139754 FUKKSHDIUHGFDU-UHFFFAOYSA-N 404.430 2.074 0 40 HEAB COc1cc(NS(=O)(=O)c2cc3c(cc2C)OCC(=O)N3)ccc1NC(C)=O 4786728 LUBTWAYUMVJMFI-UHFFFAOYSA-N 405.432 2.094 0 40 HEAB Cc1cc(NC(=O)c2cc(-c3ccc(F)cc3)no2)nn1CC(=O)N1CCOCC1 6872720 KQQKLJVVGVNIMH-UHFFFAOYSA-N 413.409 2.097 0 40 HEAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(C)(=O)=O)cc3)CC2=O)cc1 6881975 ABMJURAPSREPKN-AWEZNQCLSA-N 402.472 2.480 0 40 HEAB O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 6994879 FBXLCIDYJBJBHW-UHFFFAOYSA-N 414.462 2.158 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cnn(-c3ccccc3)n2)CC1 8325313 MUJSOQVDJVFNQS-UHFFFAOYSA-N 419.441 2.487 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(OC)c(S(=O)(=O)N(C)C)c2)c1C 8388904 XWVNOBGEHXMYCK-UHFFFAOYSA-N 423.491 2.319 0 40 HEAB CC1=NN(C)c2nc3c(c(=O)n(Cc4cccc5ccccc45)c(=O)n3C)n2[C@H]1C 8724563 LKCZPVQWBCJEAD-AWEZNQCLSA-N 402.458 2.485 0 40 HEAB COc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(C)(=O)=O)cc1 9380905 RVOBAJYMPZZARO-SFHVURJKSA-N 423.516 2.177 0 40 HEAB Cc1ccc(CNC(=O)CN2CCC3(CC2)N=C(c2ccc(C)cc2)C(=O)N3)cc1 9526744 GMCMEHOXBHQZNO-UHFFFAOYSA-N 404.514 2.331 0 40 HEAB CC(C)[C@@H](N)C(=O)N1CCC(O)(Cn2ccc3nc(-c4ccncc4)ccc32)CC1 12089171 ZRLAKRFETFWPNR-OAQYLSRUSA-N 407.518 2.435 0 40 HEAB CCOc1ccc(O[C@H](C)C(=O)N2CCc3nc(-c4cnccn4)nc(O)c3C2)cc1 12275872 XJVKFZDJITVRDI-CQSZACIVSA-N 421.457 2.390 0 40 HEAB Nc1nnc(SCC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)s1 12914012 MPHKQMRRXLMYRU-UHFFFAOYSA-N 401.920 2.349 0 40 HEAB CCOc1ccc([C@@H](C)NC(=O)NCCNS(=O)(=O)c2ccc(OC)cc2)cc1 12983833 KSGALPVOQKXZPC-OAHLLOKOSA-N 421.519 2.433 0 40 HEAB O=C(O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)ccc1F 13262164 MGHSYFHUFPPTKA-UHFFFAOYSA-N 409.363 2.321 0 40 HEAB COc1ccccc1CN(C)C(=O)c1ccc(OC)c(S(=O)(=O)NC2CC2)c1 14170596 ROKUDCQEKLYVKX-UHFFFAOYSA-N 404.488 2.417 0 40 HEAB CSCC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NC(C)C 14229505 CRKNJSAUTKCVSE-CYBMUJFWSA-N 409.371 2.374 0 40 HEAB CCn1nnc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)ccc21 16024914 FCAKQAAFKVOSCB-UHFFFAOYSA-N 423.458 2.294 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc(CN2C(=O)CNC2=O)cc1 18202995 SBUYMWFEMCOPCL-UHFFFAOYSA-N 417.469 2.471 0 40 HEAB COc1ccc(CN2CCc3c([nH]c([C@@H]4CCN(C(=O)[C@@H]5C[C@@H]5C)C4)nc3=O)C2)cc1 19462756 NXFGXNINQRZKCK-XAUMDUMWSA-N 422.529 2.309 0 40 HEAB COc1ccc(-c2ccc(C[C@@]3(C(N)=O)CCCN(C(=O)c4nc[nH]n4)C3)cc2)cc1 19558267 DQRVXGIHGGZRNG-QHCPKHFHSA-N 419.485 2.431 0 40 HEAB O=C(C1CCC1)N1CCC[C@@H](N2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)C1 19699868 LLBPUMXSIKQRCR-HXUWFJFHSA-N 424.545 2.364 0 40 HEAB CCC1(CC)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4n3C)C2)C1=O 19715281 BIBFHAYRTGCNRG-HNNXBMFYSA-N 411.506 2.390 0 40 HEAB Cc1cccn2cc(C(=O)N3CC(C(=O)N4CCN(c5ccccc5)CC4)C3)nc12 19748574 PMNXULFSTGGHDJ-UHFFFAOYSA-N 403.486 2.064 0 40 HEAB CC(C)c1nccn1CC(=O)N1CCO[C@H](c2cc(C(N)=O)c3ccccc3n2)C1 19762127 GSDAMRKXOHBIOV-IBGZPJMESA-N 407.474 2.254 0 40 HEAB COc1ccc(Br)c(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c1 22697381 VAPKXXSPSZFHHY-UHFFFAOYSA-N 424.339 2.228 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)cc1F 22929645 ZAOBPRUSHUMDPY-CALCHBBNSA-N 404.530 2.195 0 40 HEAB O=C(CCn1c(=O)oc2ccccc21)N1CCN(Cc2ccc3c(c2)CCO3)CC1 23995759 ALCKHXLIIRHIBW-UHFFFAOYSA-N 407.470 2.264 0 40 HEAB CC(C)C(=O)N1CCN(C(=O)Cn2c(S)nnc2-c2ccc(Cl)cc2)CC1 25026217 KHHAOUJIAVVXEV-UHFFFAOYSA-N 407.927 2.214 0 40 HEAB COc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)NCCN(C)C)cc1OC 27018237 DKYYAJRAWBFMIK-XMHGGMMESA-N 411.502 2.461 0 40 HEAB CCOC(=O)c1c(C)oc2ncn(CCCN3C(=O)c4ccccc4C3=O)c(=O)c12 27991021 MHERNOLSKOUTPM-UHFFFAOYSA-N 409.398 2.161 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NCCCOC(C)C)cc1 32731284 XMFQRXYZWZNBIC-SFHVURJKSA-N 400.541 2.320 0 40 HEAB C[C@@H]1CCC[C@@H](NC(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)[C@@H]1C 36511748 RCRILMIJQNKFIH-JFIYKMOQSA-N 411.543 2.073 0 40 HEAB CCn1nc2c(c(C(F)F)cc(=O)n2CCC(=O)N(C)Cc2cnn(C)c2)c1C 36621542 FSDYEKGAVFYHMU-UHFFFAOYSA-N 406.437 2.246 0 40 HEAB COc1ccc2c(c1)CCCN2C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2CC(C)C 48275764 VXYDWHBTYOGSJY-UHFFFAOYSA-N 422.485 2.353 0 40 HEAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)N[C@H](C)CN1CCCC1=O 69351744 PEXINZJHNWEANJ-CZUORRHYSA-N 407.898 2.080 0 40 HEAB CCC[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)N1CCC[C@H](c2nncn2C)C1 69597049 DPRLBXKTHONVIX-FUHWJXTLSA-N 416.501 2.328 0 40 HEAB Cc1cc(=O)n2ncc(C(=O)N3CCC([C@@H]4CC(=O)c5cc(F)ccc5O4)CC3)c2[nH]1 72336687 RKHDBLYYLTUAQL-IBGZPJMESA-N 424.432 2.356 0 40 HEAB CCOc1ccc2nc(NC(=O)C3CN(c4ncnc5c4nnn5CC)C3)sc2c1 96096793 PYCIBSDGLOODJD-UHFFFAOYSA-N 424.490 2.325 0 40 HEAB CC(C)c1cc(C(=O)N2CCC[C@@H]([C@@H]3Nc4ccccc4S(=O)(=O)N3)C2)[nH]n1 105777018 FTDAVGJVQCMGLQ-FZKQIMNGSA-N 403.508 2.115 0 40 HEAB COc1ccc(CCCNC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1OC 149260141 UYGSURSXKJMOIX-CALCHBBNSA-N 400.475 2.094 0 40 HEAB O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCN(C(=O)c2nc3ccccc3s2)CC1 226751902 ODSKMZNLKHAQBH-UONOGXRCSA-N 401.488 2.472 0 40 HEAB CCn1cc(CN2C[C@H]3Cc4nnc(C(=O)Nc5ccc(OC)cc5)n4C[C@H]3C2)cn1 306141001 VIOAYHMBZPQWRT-IAGOWNOFSA-N 421.505 2.060 0 40 HEAB Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)c(C)c3)CC2=O)c1 408656740 OEFPFSRGDMZMKQ-SFHVURJKSA-N 423.469 2.287 0 40 HEAB Cc1c(C(=O)N2CC[C@]3(CCN(Cc4ccccc4)C3)C2)cnn1-c1ccc(O)nn1 582411683 PERHAYLFQBVICP-QHCPKHFHSA-N 418.501 2.415 0 40 HEAB CN(C)C(=O)CN1C(=O)C2(CCN(C(=O)Cc3ccccc3)CC2)c2ccccc21 585105143 ZICVPNROHDDKPH-UHFFFAOYSA-N 405.498 2.224 0 40 HEAB COc1ccc(CCN2C(=O)[C@@H](C(N)=O)[C@H]3c4ccccc4O[C@@]24CCOC[C@@H]34)cc1 604404645 IIMGAEDPTYWXIK-IKQBDLNTSA-N 422.481 2.090 0 40 HEAB biogenic CCCn1cc(C(=O)N2CCC[C@@]2(COC(C)=O)CC(=O)N2CCCC2)c(C)n1 643586802 DGWIEPQCUKMRDA-NRFANRHFSA-N 404.511 2.152 0 40 HEAB OC[C@@H]1O[C@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@@H](O)[C@H](O)[C@H]1O 669678948 AHFWIQIYAXSLBA-JBINPLMMSA-N 404.459 2.146 0 40 HEAB Cc1cc(OCC2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)ncn1 1565519292 KFQMHCVPTSEMIP-UHFFFAOYSA-N 405.505 2.269 0 40 HEAB Cn1cc(CNC(=O)c2ccsc2NC(=O)c2ccc3c(c2)CCC3)c(O)nc1=O 1643197449 JFPQZCMIAVZUGR-UHFFFAOYSA-N 424.482 2.218 0 40 HEAB Cn1cnc2c(N3CCC[C@@H](COc4ncc(Br)cn4)C3)ncnc21 1775996239 GVSMNIIPCRDNJV-LLVKDONJSA-N 404.272 2.211 0 40 HEAB COCCn1cnc2c(N3C[C@H]4CN(C(=O)Nc5cccc(C)c5)C[C@@H]4C3)ncnc21 1888930656 XQTAGDLGECKLGY-IRXDYDNUSA-N 421.505 2.381 0 40 HEAB Cc1cnn(C2C[C@@H]3CC[C@H](C2)N3C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1 1889226091 WKDFIDYGMKRTEW-JWTNVVGKSA-N 402.520 2.450 0 40 HEAB C[C@@H]1CN(C(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)C[C@@H](C)O1 3357538 CVNFNQKABDCFHW-HUUCEWRRSA-N 422.437 2.280 0 40 HEAB CCOc1ccccc1NC(=O)COC(=O)CCc1nc(=O)c2ccccc2n1C 3417286 ZGFOXBSUAYYXMO-UHFFFAOYSA-N 409.442 2.447 0 40 HEAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)NCc3ccc(C)cc3)C2=O)cc1OC 3503065 SAFLTXVZGFJDJG-QFIPXVFZSA-N 411.458 2.096 0 40 HEAB Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CC(C)C)CC2)c1 4316442 UFHKMURMADVCBK-UHFFFAOYSA-N 424.549 2.018 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1C 5229347 PQCFSLPKFSQNIU-PCODUJHASA-N 424.563 2.454 0 40 HEAB COc1cccc(/C=C2\SC(=O)N(CC(=O)NCCCn3ccnc3)C2=O)c1 6660543 BJCOMPUZLXRDDJ-WJDWOHSUSA-N 400.460 2.135 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CC(=O)N(Cc2ccco2)C1 6787268 DQQDLCKYPMVCNS-OAHLLOKOSA-N 417.487 2.051 0 40 HEAB COc1cc(C(=O)N(Cc2ccc(C)o2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC 6810304 ZNPLLEMIUFJSPV-OAHLLOKOSA-N 423.487 2.443 0 40 HEAB CCOc1ccccc1NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 7310906 HAZHUSOKJSIKFS-UHFFFAOYSA-N 410.517 2.349 0 40 HEAB COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCc3ccccc3OC)[C@H]4C2=O)c1 8880058 ANIUOEFJHVZHBF-IUBSTNSRSA-N 420.465 2.307 0 40 HEAB biogenic CSCC[C@@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)c1nnc2ccccn12 9058940 BWTYZSMIDNZXFQ-MRXNPFEDSA-N 419.532 2.460 0 40 HEAB CC(=O)Nc1cccc(NC(=O)C2CCN(C(=O)CNC(=O)c3ccccc3)CC2)c1 9306673 QJVYEPYJCRQRCL-UHFFFAOYSA-N 422.485 2.252 0 40 HEAB Cn1ccnc1SCC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9834335 YRPTWVSSAFYHLU-UHFFFAOYSA-N 421.482 2.039 0 40 HEAB O=C(Cn1cnc2ccc(Cl)cc2c1=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9872435 XBBWZQFRRDMBMU-OAHLLOKOSA-N 423.922 2.008 0 40 HEAB NC(=O)c1ccsc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187235 XWHFJBDPPLCCCP-VIFPVBQESA-N 419.937 2.354 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)n2C)cc1 10672882 ZZYLYGMCBISGPV-UHFFFAOYSA-N 410.459 2.391 0 40 HEAB C=C1c2ccccc2C(=O)N1CC(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1 11526658 XOSSTRNEZWQDIE-UHFFFAOYSA-N 418.497 2.332 0 40 HEAB COCc1ccc(C(=O)N2CCC([C@@H]3Nc4ccccc4S(=O)(=O)N3)CC2)cc1 12089460 LXRAGOQUDOMCQY-HXUWFJFHSA-N 415.515 2.415 0 40 HEAB COc1ccc(-c2nccc3ccn(CC(=O)N[C@H]4CSC[C@H]4O)c23)cc1OC 12135508 DOGLFSNIJAYNTP-JKSUJKDBSA-N 413.499 2.313 0 40 HEAB Cc1cc(C)c2c(=O)n(CC(=O)N3CCC[C@H](C)C3)c(=O)n(-c3ccccc3)c2n1 12446315 CGNJWKCRBVUJJS-HNNXBMFYSA-N 406.486 2.423 0 40 HEAB CCn1cnc2c1c(=O)n(CC(=O)c1cc(C)n(C)c1C)c(=O)n2Cc1ccccc1 12634275 SEUJOIFNJYUXJX-UHFFFAOYSA-N 419.485 2.266 0 40 HEAB COC(=O)c1ccc2c(c1)S(=O)(=O)N=C(NCCc1ccc(OC)cc1)S2 12655261 LFDFAJJUXZJLFM-UHFFFAOYSA-N 406.485 2.465 0 40 HEAB Cc1cc(C)n2ncc(C(=O)NCC(=O)Nc3ccccc3Br)c2n1 12972904 VHYREJCNUBDURX-UHFFFAOYSA-N 402.252 2.477 0 40 HEAB CCOC(=O)c1c(NC(=O)CN2CCn3cccc3[C@H]2C)sc(C(=O)NC)c1C 14184407 WWJLUBPCLWFGST-CYBMUJFWSA-N 418.519 2.410 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)NCCCn2cnc3ccccc32)cc(C)c1C 15137732 BCWFCHCHPWXOMA-UHFFFAOYSA-N 400.504 2.381 0 40 HEAB O=C(c1ccc2c(c1)OCCO2)N1CCC[C@@H](Cn2nnc(-c3cccnc3)n2)C1 19341550 YZUOSIGLFSZWGJ-OAHLLOKOSA-N 406.446 2.059 0 40 HEAB COCC(=O)N1CCO[C@](Cc2ccc(-c3cccnc3)cc2)(C(=O)NC(C)C)C1 19449677 QZRCSFDOQUMSEX-QHCPKHFHSA-N 411.502 2.060 0 40 HEAB COc1cc(Cn2nc3n(c2=O)-c2ccccc2C2=NCCCN23)cc(OC)c1OC 19549930 CFIMYZHUBNDZKF-UHFFFAOYSA-N 421.457 2.078 0 40 HEAB COCCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccnc(N2CCCC2)n1 19593507 LPGCSEMBNGAGGU-WOJBJXKFSA-N 409.534 2.055 0 40 HEAB CNc1nc(C2CCN(C(=O)C[C@H]3CCCCO3)CC2)nc2c1CN(C(C)=O)CC2 19711406 LVVFHKUZJJVOBC-QGZVFWFLSA-N 415.538 2.088 0 40 HEAB CC(C)c1ccc(-c2nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs2)cc1 20760756 SISZTTCTWSIEMI-MRXNPFEDSA-N 418.519 2.494 0 40 HEAB biogenic O=C(C[C@@H](NCCCN1CCOCC1)C(=O)O)Nc1c(Cl)cccc1Cl 22997027 PFXGCNUBNFABSB-CQSZACIVSA-N 404.294 2.087 0 40 HEAB COC(=O)C[C@@H](NC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)c1cccs1 25086641 XIUHSFCJEHCSIN-OAHLLOKOSA-N 408.501 2.223 0 40 HEAB CNS(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)c2ccc(OC)c(OC)c2)cc1 26964936 OOKLISUVEMDXGI-IZZDOVSWSA-N 419.455 2.051 0 40 HEAB Cc1ccc2c(c1)C(=O)N(CCCC(=O)Nc1ccc(N3CCOCC3)cn1)C2=O 32908489 GSOPWKGQCOILPK-UHFFFAOYSA-N 408.458 2.242 0 40 HEAB COCC(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)Cc1ccc(F)cc1 35312694 INWNQRGHCTUFKT-UHFFFAOYSA-N 407.467 2.217 0 40 HEAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)N1CCN(c2ncccn2)CC1 40103443 SUQGRXPWAGYTOS-UHFFFAOYSA-N 402.886 2.321 0 40 HEAB O=C(Cc1csc(Cc2ccccc2)n1)Nc1cnn(CCN2CCNC2=O)c1 58137435 SPBPSDCERQTDRS-UHFFFAOYSA-N 410.503 2.137 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)CNC(c2ccccc2)c2ccccc2)cc1 58165266 ATSZKBFPBKXMKQ-UHFFFAOYSA-N 423.538 2.372 0 40 HEAB Cc1cc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4cccnc4)[C@@H]3CO)cc2)no1 72321229 QETCYBMCUXNFJF-TZIWHRDSSA-N 422.441 2.091 0 40 HEAB biogenic,in-vitro COc1ccc(-c2cc(N3CCC[C@@H](C(=O)NCC(OC)OC)C3)ncn2)cc1 77191877 RNFLUHQUAWMLHE-MRXNPFEDSA-N 400.479 2.104 0 40 HEAB COc1cccc2cc(C(=O)N3CCCSC[C@@H]3CN3CCOCC3)c(=O)oc12 90609153 UOWGTQQLNDKPGU-INIZCTEOSA-N 418.515 2.082 0 40 HEAB CN(C)C(=O)CN1CCOCC2(CCN(C(=O)Nc3ccc(Cl)cc3)CC2)C1 96239865 ASJGHUXXQPDPOT-UHFFFAOYSA-N 408.930 2.375 0 40 HEAB Cc1cccc(Cn2c(=O)c3c(nc4n3CCN4Cc3ccccc3)n(C)c2=O)c1 96306497 IOHNLHBXLKWAJH-UHFFFAOYSA-N 401.470 2.274 0 40 HEAB COc1ccc(C)cc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 101166625 WOYULJCIKSXXKA-ROUUACIJSA-N 411.393 2.075 0 40 HEAB O=C1/C(=C\N[C@@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1ccccc1F 101189251 PFUIUWBZIUWIML-YYTPVVGHSA-N 400.431 2.130 0 40 HEAB COc1ccc([C@@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 113956684 CNPLNJJXOYUDMY-OAHLLOKOSA-N 404.488 2.207 0 40 HEAB NC[C@@]1(C(=O)O)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218180140 KWQXUVPBYCWUBQ-SOLBZPMBSA-N 409.847 2.038 0 40 HEAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CC3)cc2C)cc1 223056400 CUNZIAOKYAAXPK-UHFFFAOYSA-N 417.487 2.412 0 40 HEAB CCOc1cc(/C=c2\sc3ncnn3c2=O)ccc1OCC(=O)Nc1ccccc1 256055765 SHTQGGGPICVASX-WQRHYEAKSA-N 422.466 2.115 0 40 HEAB Cc1cc(C(=O)N2CCC[C@](O)(CN(C)Cc3ccc(F)cc3)CC2)nc(O)n1 257252596 JVIIVFKXJDFWQT-OAQYLSRUSA-N 402.470 2.119 0 40 HEAB CCNC(=O)NC[C@H]1CC[C@]2(COCCN(c3nc(C)nc4sccc34)C2)O1 306134367 NLDSURZYQFJZPR-KUHUBIRLSA-N 405.524 2.073 0 40 HEAB Cn1cnc([C@@H]2CN(C(=O)c3ccco3)C[C@@]23CCN(Cc2cccnc2)C3=O)c1 306135322 ONNPJWYJHCLOOH-JTSKRJEESA-N 405.458 2.067 0 40 HEAB Cc1ccc(S(=O)(=O)N(CCCCCC(=O)O)[C@@H]2CCS(=O)(=O)C2)cc1C 575423459 QPAOXNOVGSPEQV-MRXNPFEDSA-N 417.549 2.126 0 40 HEAB CC[C@@H](C)N([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)O)ccc1Cl 575426514 UUGVCVICKCIUCD-ZYHUDNBSSA-N 409.913 2.015 0 40 HEAB Cc1nn(C)c(Cl)c1/C=C/C(=O)N1CCC[C@H](n2ncc(N3CCC3)cc2=O)C1 583615048 GJLSLQOREQEQSG-LFAOLKIESA-N 416.913 2.026 0 40 HEAB O=C(Cn1ncn2nccc2c1=O)N1CCC[C@H]1c1ccccc1Br 674813673 SVNKBLJNJFNWTH-AWEZNQCLSA-N 402.252 2.017 0 40 HEAB COc1cc2cc(CN(CCO)C(=S)NCc3ccco3)c(=O)[nH]c2cc1OC 895341 KGMBQTZBSRETIL-UHFFFAOYSA-N 417.487 2.007 0 40 HEAB O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc2nsnc12 2324876 RCAUBCUODPQDRV-CQSZACIVSA-N 402.457 2.147 0 40 HEAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 2640958 WLUZKJQESOLYAL-CQSZACIVSA-N 418.471 2.324 0 40 HEAB O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)NC1CCCCC1 3302458 POJPSOHQZFHHFC-UHFFFAOYSA-N 414.549 2.141 0 40 HEAB C[C@@H](C(=O)N(C)Cc1ccccc1)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 3452955 MRVSMOBOQQWHEM-IBGZPJMESA-N 424.545 2.441 0 40 HEAB COc1ccc(CNC(=O)CN2C(=O)N[C@](C)(c3ccccc3Cl)C2=O)cc1 3462884 LAMTZBUUNPEGNW-HXUWFJFHSA-N 401.850 2.432 0 40 HEAB COc1ccc(S(=O)(=O)N(CCCO)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 4161906 JDRHNQRWTJRNTR-UHFFFAOYSA-N 416.499 2.418 0 40 HEAB COc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)c(OC)c1 4165694 SALABJSQROPVMU-UHFFFAOYSA-N 405.414 2.238 0 40 HEAB O=C(/C=C\c1ccc2c(c1)OCO2)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 4497577 ZVCCNLVBPVHDSK-ANPLFTBSSA-N 408.410 2.121 0 40 HEAB COc1cccc(C(=O)N2CCC(NC(=O)[C@@H](Cc3ccccc3)NC(C)=O)CC2)c1 4897640 PXWQJFVNTHJCET-JOCHJYFZSA-N 423.513 2.163 0 40 HEAB COc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)cc1 4999847 AMUCLVJBMCFKRY-UHFFFAOYSA-N 419.437 2.130 0 40 HEAB COc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 5560005 JISHEVOBUINHEZ-UHFFFAOYSA-N 404.488 2.287 0 40 HEAB CCn1c(SCC(=O)NCCCN2CCCC2=O)nnc1-c1cccc(C)c1 6786860 UWKSXBRJFQSPBL-UHFFFAOYSA-N 401.536 2.494 0 40 HEAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)NCc4ccncc4)CC3)CC2=O)cc1 7452084 QZYDDMFFPONYLS-FQEVSTJZSA-N 420.513 2.298 0 40 HEAB CNC(=O)COC(=O)Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 8195485 QXZVFYYAAYSFFD-UHFFFAOYSA-N 412.467 2.472 0 40 HEAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1ccccc1 8397834 OYYPQXSHXJNTLE-ZPBCLNFZSA-N 420.490 2.417 0 40 HEAB COC(=O)C[C@@H](NC(=O)CNC(=O)c1ccc(C)cc1)c1ccc(OC)c(OC)c1 8753052 YPEAOTQEFFMQDO-QGZVFWFLSA-N 414.458 2.163 0 40 HEAB COc1cccc(CNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 8873646 IQKZGMAMJGFTKI-QGZVFWFLSA-N 410.879 2.192 0 40 HEAB COc1cc(OC)c2c(C)c(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)oc2c1 9183695 HHWVAUQFQDMOII-UHFFFAOYSA-N 423.469 2.405 0 40 HEAB COc1ccc(Cl)cc1NCCCn1c(C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12 10049375 KAHLWJFDMLRJOK-UHFFFAOYSA-N 416.869 2.149 0 40 HEAB COCCNS(=O)(=O)c1ccc(C(=O)NCC2(c3ccccc3)CCC2)cc1 10221999 VPYSFFOXZTZITG-UHFFFAOYSA-N 402.516 2.463 0 40 HEAB CCc1nc2ccccc2n1CC(=O)N1CCc2nc3ccccc3c(=O)n2CC1 12087609 NCXPAMQSWWBZSQ-UHFFFAOYSA-N 401.470 2.394 0 40 HEAB COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2C)cc1OC 13583172 LORMTMCOIGDGHH-UHFFFAOYSA-N 406.504 2.235 0 40 HEAB CCC[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CCN(C(=O)OCC)CC1 13719987 GVAMVOOZXNUGKN-QGZVFWFLSA-N 400.479 2.367 0 40 HEAB CC(C)(C)C(=O)N1CCC[C@H]1c1nc(O)c2c(n1)CN(C(=O)c1ccncc1)CC2 19081347 ZSICGHSHWXQFOD-KRWDZBQOSA-N 409.490 2.485 0 40 HEAB CCS(=O)(=O)c1ccccc1C(=O)OCC(=O)N[C@@H]1CCOc2ccccc21 19354752 CDDVIEPSJLTPJC-MRXNPFEDSA-N 403.456 2.277 0 40 HEAB COc1ccc(C)cc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCCCC3)nc(N)c21 20635701 XDSSXLDKBZVPMA-ZDUSSCGKSA-N 410.478 2.431 0 40 HEAB CCOC(=O)c1c(NC(=O)[C@@H](C)N2CCC(C(N)=O)CC2)sc2c1CCCC2 21131236 RQHZXJLRQYDFAS-GFCCVEGCSA-N 407.536 2.328 0 40 HEAB CSc1nc2ccc(NS(=O)(=O)c3cccc(S(N)(=O)=O)c3)cc2s1 22410166 RVQHTAOYLGVSAK-UHFFFAOYSA-N 415.543 2.466 0 40 HEAB C[C@@H](NC(=O)NC1CCN(S(C)(=O)=O)CC1)c1cccc(Br)c1 26279874 KHRYAJXTBVRUKH-LLVKDONJSA-N 404.330 2.233 0 40 HEAB COc1ccccc1OC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2 29229516 OMHGPHOSHOWTBE-UHFFFAOYSA-N 407.444 2.083 0 40 HEAB CN(Cc1ccccc1N1CCOCC1)C(=O)[C@H]1CCCN(C(=O)N2CCCC2)C1 42721025 SMQXKUHLCVYLTG-FQEVSTJZSA-N 414.550 2.409 0 40 HEAB COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CS(=O)(=O)CCCc1ccccc1 42892586 LIBBRUFVNIRSCX-FQEVSTJZSA-N 415.511 2.161 0 40 HEAB CSc1nnnn1-c1cccc(NC(=O)N(CCN(C)C)Cc2cccnc2)c1 48237071 HLMSQYLJHUPMFT-UHFFFAOYSA-N 412.523 2.375 0 40 HEAB CCOC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ncn(C)c1Cl 53670488 HKJLSICPDFOYID-UHFFFAOYSA-N 406.291 2.481 0 40 HEAB O=C1CN(Cc2ccccc2F)[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 55408480 AFKAGCVTWPIFIU-ZWKOTPCHSA-N 408.882 2.494 0 40 HEAB Cc1cc(C)cc(N2C(=O)CN(Cc3ccc(F)cc3)[C@H]3CS(=O)(=O)C[C@H]32)c1 57747719 DUVGAIMQJIAUHQ-VQTJNVASSA-N 402.491 2.457 0 40 HEAB C[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)CS[C@@H]3CCS(=O)(=O)C3)n2)C1 58143088 UZVDMPJEMKGGDB-UMVBOHGHSA-N 417.622 2.480 0 40 HEAB COc1ccccc1NC(=O)Cc1noc(CN2CCC[C@@H](c3ccncn3)C2)n1 70038858 APRBPPQKDNDFBQ-OAHLLOKOSA-N 408.462 2.429 0 40 HEAB CCOc1ccc(S(=O)(=O)NCC2CCN(C(=O)c3ccncc3)CC2)cc1F 70904388 SHIGDRZBGOXMKD-UHFFFAOYSA-N 421.494 2.450 0 40 HEAB COCCN1C[C@H](c2cc(N(C)C)nc(CN(C)Cc3cccc(F)c3)n2)CC1=O 72352062 RCBZCADBGPCJSB-QGZVFWFLSA-N 415.513 2.276 0 40 HEAB Cc1cc(Cc2ccccc2)cc([C@H]2CCCN(C(=O)CNS(C)(=O)=O)C2)n1 72356206 UVUPKUZIPOSVFQ-IBGZPJMESA-N 401.532 2.236 0 40 HEAB Cn1nc(C(=O)N2CCC[C@H]([C@@H]3CC(=O)c4cc(Cl)ccc4O3)C2)ccc1=O 72396511 PVYYLIRTHIMCGG-SGTLLEGYSA-N 401.850 2.320 0 40 HEAB CC(C)OC(=O)c1ccn(Cc2nnc(C(=O)NCc3ccccc3)s2)c(=O)c1 95980773 PTAMKWDZWHCOPG-UHFFFAOYSA-N 412.471 2.243 0 40 HEAB COC[C@](C)(CC(=O)O)NC(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@H]2C)cc1 95989849 YRJMWZRQTVQXIV-DMPWYTOCSA-N 420.506 2.465 0 40 HEAB Cc1ccc(C(=O)NCc2nc(-c3ccccc3)no2)cc1N(C)S(C)(=O)=O 222465516 XCPOGFNRFMMGBC-UHFFFAOYSA-N 400.460 2.371 0 40 HEAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCN(C)C)cc2C)cc1 224225807 CTCXKFKKHMBYLQ-UHFFFAOYSA-N 405.520 2.120 0 40 HEAB CCOc1ccc(N(CC(=O)Nc2nnc(SCC)s2)S(C)(=O)=O)cc1 224291416 HXJXCGIMXSPBLS-UHFFFAOYSA-N 416.550 2.454 0 40 HEAB Cc1ccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c(C)c1 224485086 DGQCHOVUZYTKNO-FQEVSTJZSA-N 418.515 2.334 0 40 HEAB CCOC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 224801572 JRPORDPEMXWRCO-UHFFFAOYSA-N 409.460 2.471 0 40 HEAB COCCNC(=O)CCc1nc(-c2ccc(I)cc2)no1 225837478 IDKKHBKKIVWNEL-UHFFFAOYSA-N 401.204 2.036 0 40 HEAB COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@H]1C[C@H]3C(=O)N1CCC[C@H](CO)C1)NC2=O 247941612 IRPMZNGKUFHNRT-DXYKIIBRSA-N 414.502 2.181 0 40 HEAB CN(C)c1ncc2c(n1)[C@]1(CCN(C(=O)c3ccc(Br)o3)C1)COC2 248100789 HLRCPEXSRAGOQK-KRWDZBQOSA-N 407.268 2.212 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)N[C@H](C)COc2ccc(C)cc2)Oc2ccccc21 260453384 NHQDNJOCTCVKCJ-UZLBHIALSA-N 418.515 2.496 0 40 HEAB COc1ccccc1[C@H](C)NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccc(C)cc2O1 260767228 MGZZJYSSAUSLCJ-IFXJQAMLSA-N 404.488 2.408 0 40 HEAB COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCC(=O)O 408985824 NMWKCIKBULEHSC-IBGZPJMESA-N 411.414 2.425 0 40 HEAB Cc1cc(C)nc(Nc2nccnc2[C@@H]2CCCN(C(=O)/C=C/c3cnc[nH]3)C2)n1 585290508 BSSAINMJZBAAQX-SQRWCISFSA-N 404.478 2.770 0 40 HEAB O=C1NCCOCCOc2ccc(NCC3CCOCC3)cc2CN2CCC[C@H]12 643572428 COGVFHHWMFYEOP-HXUWFJFHSA-N 403.523 2.015 0 40 HEAB CCc1ncnc(N(C)C2CN(c3ccc4nnc(-c5cccnc5)n4n3)C2)c1F 1775970545 FJJQJKYTWAOXBC-UHFFFAOYSA-N 405.441 2.003 0 40 HEAB Cc1cc(C)c2oc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc(=O)c2c1 2339185 FEZJCCKEOHLLFS-UHFFFAOYSA-N 400.456 2.030 0 40 HEAB COc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccccc4F)c3n2)c(OC)c1 4518720 RYXRFVWECNGOBV-UHFFFAOYSA-N 409.377 2.031 0 40 HEAB COc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(C)s2)cc1 6679820 MSYZGMKBOXVQIC-UHFFFAOYSA-N 410.517 2.016 0 40 HEAB C[C@H]1CCN(C(=O)CSc2nnc(CCC(N)=O)n2C)c2ccccc2S1 7105870 CYIYKXOLFOJTFR-LBPRGKRZSA-N 405.549 2.243 0 40 HEAB COC(=O)c1ccc(COC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)o1 7981952 DHUYVECLRBRRJO-ODXCJYRJSA-N 406.435 2.246 0 40 HEAB O=C(CNC(=O)c1ccccc1Cl)OCc1cc(=O)n2nc(C3CC3)sc2n1 8605424 RYLYSKPYNCFVDP-UHFFFAOYSA-N 418.862 2.155 0 40 HEAB NC1=Nc2nc3cc4c(cc3n2[C@H](c2coc3ccccc3c2=O)N1)OCCCO4 9318772 BUPUHCIDMDTPHH-LJQANCHMSA-N 403.398 2.400 0 40 HEAB Cc1ccc(Cl)c(OCC(=O)OCC(=O)NCC(=O)Nc2ccc(F)cc2)c1 9448750 GNAJHOPJLYVMDC-UHFFFAOYSA-N 408.813 2.464 0 40 HEAB COc1ccc(Br)cc1COC(=O)C1CCN(S(C)(=O)=O)CC1 9985882 LTFMEJUEILRBID-UHFFFAOYSA-N 406.298 2.173 0 40 HEAB COC(=O)C[C@@H](NC(=O)c1cccc(N2CCCS2(=O)=O)c1)c1ccccc1 10203183 JGAAXJMFTGYSMP-GOSISDBHSA-N 402.472 2.261 0 40 HEAB CCOc1ccc(N([C@@H](C)C(=O)NCCCN2CCCCC2)S(C)(=O)=O)cc1 10278153 IMIDASNYYJVTKW-KRWDZBQOSA-N 411.568 2.232 0 40 HEAB CCn1c(=O)c2c(nc(-n3nc(C)c(C)c3C)n2Cc2ccccc2F)n(C)c1=O 12232057 UPFBJUBDRAOPIX-UHFFFAOYSA-N 410.453 2.215 0 40 HEAB Cc1nc(C2CC2)nc2sc(C(=O)N3CCC(NS(C)(=O)=O)CC3)c(C)c12 13008840 WIKWVSKUEAAWNA-UHFFFAOYSA-N 408.549 2.339 0 40 HEAB CC(=O)N1CCCc2cc(S(=O)(=O)N3CCc4cc(C(=O)O)ccc43)ccc21 13278495 GXEYIOHMWRRZLM-UHFFFAOYSA-N 400.456 2.435 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)[C@H](Sc2nccc(O)n2)c2ccccc2)cc1 13845302 LETHBODJWFOUNC-MRXNPFEDSA-N 416.484 2.302 0 40 HEAB C[C@@H](OC(=O)CCc1c[nH]c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1 14067292 FORIQGNMBMOCSL-CYBMUJFWSA-N 415.471 2.318 0 40 HEAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccco5)CC4)ncnc32)cc1 15884082 TZTPWXXJUCMBDL-UHFFFAOYSA-N 419.445 2.165 0 40 HEAB O=C(COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)Nc1cccc2nsnc12 19078319 YDOSPTZVRCAVAY-UHFFFAOYSA-N 421.438 2.092 0 40 HEAB O=C(COC[C@@H]1CCCCO1)N1CCC[C@H]([C@@H]2C[C@H](C(F)F)n3ncnc3N2)C1 19406997 UZGIFPAJTDJYKP-YHUYYLMFSA-N 413.469 2.093 0 40 HEAB Cc1c(C(=O)N(C[C@H]2CCCO2)C2CCN(C)CC2)nnn1-c1ccccc1F 19557779 WNBPSNUSCAOPFU-QGZVFWFLSA-N 401.486 2.430 0 40 HEAB O=C(c1sc2ncccc2c1[C@@H]1CN(c2ncccn2)CCO1)N1CCOCC1 19702736 RXAZUTNXNSJGEX-HNNXBMFYSA-N 411.487 2.137 0 40 HEAB Cc1nc([C@@H]2CCCN(CC(=O)N3CCC3)C2)nc2c1CC(=O)N2Cc1ccccc1 19743690 JUOZQIFWDKQUJO-LJQANCHMSA-N 419.529 2.286 0 40 HEAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)Cc2ccc(F)cc2)cc1 20368027 VNOGUNFNCNHSDW-UHFFFAOYSA-N 419.522 2.099 0 40 HEAB CCOC(=O)c1c(NC(=O)[C@H](C)N2CCC(C(N)=O)CC2)sc2c1CCCC2 21131239 RQHZXJLRQYDFAS-LBPRGKRZSA-N 407.536 2.328 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOC)cc1 22271209 MKDIQFCAISUCSX-FQEVSTJZSA-N 420.531 2.128 0 40 HEAB Cc1ccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C(C)C)cc1 23077522 HSSGNRISPZWOBV-IBGZPJMESA-N 424.457 2.101 0 40 HEAB CC(C)CCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(C)nc12 23126219 CINDWHFXFHRHRT-UHFFFAOYSA-N 411.506 2.457 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(C)C[C@@H]2c2ccccc2)cc1C 24443773 UEZQMWBHJFZQGY-OAQYLSRUSA-N 415.559 2.487 0 40 HEAB O=C(NCCC(=O)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1)c1ccccc1 32721785 KUTUSAPZNCSHJC-MRXNPFEDSA-N 406.529 2.084 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCC[C@H]3C(N)=O)c2)cc1F 32850785 SZYNYHSGTLAEGP-KRWDZBQOSA-N 405.451 2.025 0 40 HEAB CCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(C(=O)O)c2)cc1 40058717 IDEULOZVBCLUMF-UHFFFAOYSA-N 416.452 2.013 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)N2CCC[C@@H](c3nnc(-c4cccs4)o3)C2)CC1 44204256 CTPLIUXQUKLXOG-CQSZACIVSA-N 424.548 2.176 0 40 HEAB C[C@H](NC(=O)[C@H]1CC(=O)N(c2cccc(Br)c2)C1)C(=O)NC1CCCC1 48302193 HIMIHHVQDPRRRP-STQMWFEESA-N 422.323 2.366 0 40 HEAB Cn1cc(CCC(=O)N2CCN(CCCc3nc(-c4cccs4)no3)CC2)cn1 55070015 CXPVIIXMYHRNHD-UHFFFAOYSA-N 414.535 2.241 0 40 HEAB CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1ccc(OCCOC)nc1 72304702 NVYROJLRQJRIBO-SFHVURJKSA-N 411.462 2.067 0 40 HEAB COc1ccc(OC)c(CN2C[C@@H]3[C@@H](CC[C@@]3(O)c3cnc(OC)nc3OC)C2)c1 72392593 JABHZSLJZZEAFB-GKIWIXTESA-N 415.490 2.241 0 40 HEAB O=C(CNC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)N1CCSCC1 72400355 CGWCKMGHZINQEP-UHFFFAOYSA-N 417.362 2.400 0 40 HEAB O=C(CCCC(=O)N1CCN(c2ccccn2)CC1)Nc1ccc2c(c1)OCCO2 79501938 RMMHEGAFVQJBMC-UHFFFAOYSA-N 410.474 2.310 0 40 HEAB O=C(NCc1cccc2c1OCCCO2)c1ccc(S(=O)(=O)NC2CC2)cc1 84358375 DSVZYXJXWJLVQT-UHFFFAOYSA-N 402.472 2.219 0 40 HEAB Cn1c(-c2ccccn2)nn(CCNC(=O)c2csc(-c3ccccc3)n2)c1=O 90590984 ONDBIIZXQXAZBZ-UHFFFAOYSA-N 406.471 2.197 0 40 HEAB C[C@@H]1Oc2ccccc2N(CCC(=O)N[C@H](C(=O)O)c2ccc(F)cc2F)C1=O 95464021 WKRRIVBBSNHCNY-VOJFVSQTSA-N 404.369 2.411 0 40 HEAB O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)NCCc1nccs1 96230854 JYMHSHDBKBMLII-AWEZNQCLSA-N 406.895 2.356 0 40 HEAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)=O)N2N=Cc4ccccc4[C@@H]32)cc1 101621266 MLRNODBQBXSTEP-MHTWAQMVSA-N 401.422 2.357 0 40 HEAB CN(CCCC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccccc1 219710097 ZGJSRFMSYFNHNO-UHFFFAOYSA-N 401.532 2.436 0 40 HEAB COc1ccc(NC(=O)C2(NS(=O)(=O)Cc3ccc(Cl)cc3F)CC2)cn1 225928636 ZOOGWIWAMNECTF-UHFFFAOYSA-N 413.858 2.473 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)cc1C 408590431 HGGOGOQMTXNQLW-KRWDZBQOSA-N 417.531 2.019 0 40 HEAB CCOc1cc(NC2CCN(C(=O)NCc3c(C)nn(CC)c3C)CC2)ncn1 545222874 GPEGIFOGWMGOHO-UHFFFAOYSA-N 401.515 2.495 0 40 HEAB C[C@@H]1c2nc(C(=O)NCc3ccco3)cn2CCN1C(=O)[C@@H]1Cc2ccccc2O1 585096356 JVOPHCXLRMPLJW-KUHUBIRLSA-N 406.442 2.313 0 40 HEAB CC(C)c1ccc(CN2CCc3oc(C(=O)NC[C@H]4CN(C)CCO4)nc3C2)cc1 585112739 UTLJQOAWQJBKEA-IBGZPJMESA-N 412.534 2.417 0 40 HEAB COCC(=O)N[C@H]1[C@H](c2ccccc2)N(Cc2ccc3c(c2)OCO3)CC[C@@]1(C)O 604383116 KZGVOZQUXDLPRO-RJGXRXQPSA-N 412.486 2.245 0 40 HEAB biogenic,in-vitro Cc1nc2cncc(N3CCN(Cc4nc(O)c5ccc(Cl)cc5n4)CC3)n2n1 1615057516 HTUUWYBQUVTPTO-UHFFFAOYSA-N 410.869 2.057 0 40 HEAB O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)NC[C@@H]1CCCO1 2719688 DEOJHCDSGPVSBY-AWEZNQCLSA-N 403.529 2.268 0 40 HEAB C[C@@H](CCc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 3561294 VQHYANKAMDYOHL-KRWDZBQOSA-N 402.516 2.459 0 40 HEAB C[C@@H]1Cc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O 4787840 SFRAEZLHOBHJDY-DMZKTXOQSA-N 407.426 2.160 0 40 HEAB CCCCOC1=C(C(=O)N2CCOCC2)N(CCC)S(=O)(=O)c2ccccc21 5267084 RXJULMHJPOZBCE-UHFFFAOYSA-N 408.520 2.445 0 40 HEAB C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 5377469 PGQOWJBTWKJAQR-MAYANEDVSA-N 419.518 2.159 0 40 HEAB C[C@H](OC(=O)c1csc2c1CCCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1 5968359 QXIFBZANFRQUOK-NSHDSACASA-N 408.501 2.458 0 40 HEAB Cc1c(C(=O)OCCCn2c(=O)c3c(ncn3C)n(C)c2=O)sc2ccccc12 7029197 MISMMWUVSFRSLS-UHFFFAOYSA-N 412.471 2.204 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCCN2CCOCC2)cc1 7055594 GRVYOBQNFCWQFW-UHFFFAOYSA-N 417.531 2.248 0 40 HEAB CCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OC 8253604 QAXOAFKGWWFDQB-UHFFFAOYSA-N 402.318 2.262 0 40 HEAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NC4CC4)nnc23)c1 9495668 YCOUQDYIDUKUGW-UHFFFAOYSA-N 421.482 2.413 0 40 HEAB CS(=O)(=O)N1CCCc2ccc(NC(=O)C(=O)NCc3ccc(Cl)cc3)cc21 10221033 WAYBZWFAYNSWQH-UHFFFAOYSA-N 421.906 2.307 0 40 HEAB Cc1cccc(Cn2c3c(=O)[nH]c(=O)n(C)c3n3c(-c4ccc(F)cc4)nnc23)c1 10965134 OTOYJBBEHRZVSK-UHFFFAOYSA-N 404.405 2.234 0 40 HEAB COc1ccccc1[C@H](C)NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 13008592 IQYSOZAOJCDIJO-AWEZNQCLSA-N 424.544 2.198 0 40 HEAB CC(=O)Nc1cccc(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)c1 14396923 UAMJXKHWZOLZIV-UHFFFAOYSA-N 405.476 2.054 0 40 HEAB O=C([C@@H]1CCCO1)N1CCN(Cc2nc(-c3ccccc3OC(F)F)no2)CC1 16047118 CLFDOVNEJXGADB-HNNXBMFYSA-N 408.405 2.161 0 40 HEAB Cc1ccc(C)c([C@H](NC(=O)Cc2c(C)[nH]c3ncnn3c2=O)c2ccncc2)c1 19132254 ODJVGUFPICXXIY-HXUWFJFHSA-N 402.458 2.186 0 40 HEAB CNc1cc(CC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc(C)n1 19758821 NUHRMLZFUYONSJ-UHFFFAOYSA-N 418.519 2.241 0 40 HEAB COC(=O)[C@H](C)NC(=O)c1nc(NS(=O)(=O)c2ccc(Cl)cc2)sc1C 20736130 VVACYLPSZGBCNT-QMMMGPOBSA-N 417.896 2.197 0 40 HEAB CCn1c(CCC(=O)NCCCOC(C)C)nc2cc(S(=O)(=O)N(C)C)ccc21 21779504 CHBKJTWPLOJALN-UHFFFAOYSA-N 424.567 2.170 0 40 HEAB COc1ccc(N(CC(=O)NCCCc2ccc(F)cc2)S(C)(=O)=O)c(OC)c1 22333489 NIHBTUWYJCTIAA-UHFFFAOYSA-N 424.494 2.358 0 40 HEAB O=C(CN1C(=O)N[C@H](CCc2ccccc2)C1=O)NCCc1c[nH]c2ccccc12 24984313 ONLWZYZMAIJQPT-HXUWFJFHSA-N 404.470 2.380 0 40 HEAB CCCn1c(N2CCN(C(=O)C3CCCCC3)CC2)nc2c(C)nn(C)c2c1=O 28557101 HWWLGESKMXWNTQ-UHFFFAOYSA-N 400.527 2.077 0 40 HEAB CCOc1ccc(N(CC(=O)NCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 30757950 KSWKJLDDTLCSCQ-UHFFFAOYSA-N 422.503 2.185 0 40 HEAB Cc1nn(C)c(=O)c(-c2nnn(CC(=O)O[C@@H]3C[C@H](C)CC[C@@H]3C(C)C)n2)c1C 35287204 OMBZURZNFFPLMG-DAXOMENPSA-N 402.499 2.055 0 40 HEAB CCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1Cc2ccccc2CN1 35485201 GJKYLCLYBYJDCE-VXKWHMMOSA-N 404.514 2.436 0 40 HEAB biogenic COc1cccc(-c2ccc(=O)n(CC(=O)c3ccc4c(c3)N(C)C(=O)CO4)n2)c1 44890274 SGGNMQMBEPSTLG-UHFFFAOYSA-N 405.410 2.157 0 40 HEAB CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 54200987 WHOPWJPFRIDBPM-INIZCTEOSA-N 411.321 2.475 0 40 HEAB C[C@H](c1ccccc1)N1CC[C@H](NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)C1 54224651 MRCZQNGIAVWYJZ-AEFFLSMTSA-N 406.486 2.032 0 40 HEAB COc1ccc(N2C(=O)CN(CCC3=CCCCC3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 56998039 XKWOZOPHYUANGR-WOJBJXKFSA-N 404.532 2.400 0 40 HEAB Cc1cn([C@@H]2C[C@H](OCc3ccccc3)[C@H](CO)O2)c(=O)n(Cc2ccccc2)c1=O 85408808 RKOYLANGNVFKEY-FKBYEOEOSA-N 422.481 2.232 0 40 HEAB CCN(CC)C(=O)[C@H]1Cn2ccnc2C2(CCN(C(=O)c3ccsc3)CC2)O1 96036886 UETLFLOCUDGMHY-MRXNPFEDSA-N 402.520 2.343 0 40 HEAB CN(C)CCNC(=O)c1ccc2ccc(N3CCN(C(=O)c4ccccc4)CC3)n2c1 96155982 ZYBXUCKOWGDQBD-UHFFFAOYSA-N 419.529 2.193 0 40 HEAB O=C(Nc1cccnc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CC12CCOCC2 96241004 QDUGPONQMSVCGV-SFHVURJKSA-N 401.488 2.138 0 40 HEAB COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3n[nH]c4cccc(F)c34)C2)cc1OC 96345395 IMUISRSKTGDZAH-CYBMUJFWSA-N 412.421 2.389 0 40 HEAB CS(=O)(=O)[C@@](Br)(I)[C@@H](O)c1ccc(F)cc1 96521007 FXSBWGXGGJXTOI-IUCAKERBSA-N 423.041 2.387 0 40 HEAB O=C(NCC(=O)N1CCC[C@@H](S(=O)(=O)c2ccc(F)cc2)C1)c1ccccc1 207983908 ZXITUPLAWSLBHO-GOSISDBHSA-N 404.463 2.020 0 40 HEAB Cc1ccc(C)c(OCCNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1 224032435 YEFWQKXFVNFPJG-UHFFFAOYSA-N 418.515 2.133 0 40 HEAB CC(C)NC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1)S(C)(=O)=O 225736667 LJZXGZWFHCDFQZ-UHFFFAOYSA-N 403.504 2.225 0 40 HEAB Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)CN3CCOCC3)CC2)on1 257208093 BKSGHOSUJTYEDD-IYARVYRRSA-N 413.522 2.471 0 40 HEAB COc1ccc(NC(=O)c2nnc3n2C[C@@H]2CN(C(=O)c4ccco4)C[C@@H]2C3)cc1 306128631 HGKRNBRDDILFKJ-KBPBESRZSA-N 407.430 2.077 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc2ccccc12 408652841 DCJSELBQRRJTJH-LATRNWQMSA-N 404.422 2.129 0 40 HEAB CN1CCN(C(=O)CCC(=O)N2CCN(c3ccccn3)CC2)c2cc(F)ccc21 532215897 DYKHYNVMJQMMFA-UHFFFAOYSA-N 411.481 2.133 0 40 HEAB O=S(=O)(NC[C@@H]1CCC2(CCN(c3ccncn3)CC2)CO1)c1ccccc1 585101299 WLCAFVRXAGCVMD-KRWDZBQOSA-N 402.520 2.221 0 40 HEAB CC[C@H](C)CN1C[C@H]2C(=O)NC3(CCN(C(=O)c4cc(C5CC5)on4)CC3)[C@H]2C1 585106111 MWAYIGHUPJJXSE-UAGQMJEPSA-N 400.523 2.251 0 40 HEAB CN(C)CCN1C[C@H](c2ccccc2)[C@]2(CN(C(=O)Cc3ccccc3)CCO2)C1=O 585106626 CZFKQQCFUBGHDH-RCZVLFRGSA-N 421.541 2.014 0 40 HEAB Cn1cc(/C=C/C(=O)N2CCC[C@@H](Cc3cnc(Nc4ccccn4)cn3)C2)cn1 585291454 PRZLSFJBJFOWBN-OZSKJFCKSA-N 403.490 2.843 0 40 HEAB CC(C)C[C@@H](C)Oc1cc(CNC(=O)NCc2cn(C3CC3)c(=O)nc2O)ccn1 1678922025 CIGRFKSIJUZRCI-CQSZACIVSA-N 415.494 2.492 0 40 HEAB COCc1nsc(N2CC[C@@H](COc3ccc4nnc(C(F)(F)F)n4n3)C2)n1 1888888456 KYBJDYMKZFCSBC-SECBINFHSA-N 415.401 2.046 0 40 HEAB COc1ccc(C(=O)N2C[C@@H]3CN(c4nc(C)nc5c4CCC5)C[C@H]3C2)cc1OC 1888896967 NAYSYFRRTXUXLT-IRXDYDNUSA-N 408.502 2.499 0 40 HEAB Cc1nc(C2CCOCC2)cc(N2CCN(c3cc(=O)n4ccccc4n3)CC2)n1 1888903820 PYIPJOCWVWEYCH-UHFFFAOYSA-N 406.490 2.014 0 40 HEAB COc1ccc(-c2coc3cc(OC(=O)COCCO)c(OC)cc3c2=O)cc1 2060990649 PYPSRHDIIYWCHX-UHFFFAOYSA-N 400.383 2.392 0 40 HEAB Cc1nc2c(cnn2-c2ccccc2)c(=O)n1NC(=O)CN1CCc2ccccc21 642530 TUYIYBQRPQWHJT-UHFFFAOYSA-N 400.442 2.023 0 40 HEAB CCOC(=O)c1cc2sccc2n1CC(=O)N1CCN(C(=O)c2ccco2)CC1 1338132 XGRVUOUXTAKBDC-UHFFFAOYSA-N 415.471 2.457 0 40 HEAB COc1ccc(CCNC(=O)CSc2nnnn2-c2ccccc2F)cc1OC 1353693 JFRIXNIJAZLGSR-UHFFFAOYSA-N 417.466 2.270 0 40 HEAB O=C(COC(=O)COc1cccc(Br)c1)NCc1ccc2c(c1)OCO2 3246770 FHXYCMZVQCHEQT-UHFFFAOYSA-N 422.231 2.416 0 40 HEAB C[C@@H]1Cc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O 3412485 QXEYRKSMSVSGRK-FATZIPQQSA-N 421.453 2.203 0 40 HEAB CC(=O)N[C@@H]1[C@@H](Oc2ccccc2Cl)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@@H]1O 4275605 IOTAOIMWBQMEAL-SGYMCOKNSA-N 409.822 2.017 0 40 HEAB CCOc1ccc(N2C[C@H](NS(=O)(=O)c3ccc(NC(C)=O)cc3)CC2=O)cc1 4497747 HNQVKHUCJWYLOP-MRXNPFEDSA-N 417.487 2.128 0 40 HEAB CC(C)OCCCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1 4791587 DXRXHNPRTGEHRB-UHFFFAOYSA-N 409.486 2.477 0 40 HEAB CC[C@@]1(C(=O)OC)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 4885797 PMBKQMSRWLMIHT-KEXUJGGDSA-N 408.454 2.473 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)COC)C2)cc1Cl 4944032 OTPOJEPYWJNGIG-UONOGXRCSA-N 418.943 2.291 0 40 HEAB CC(=O)N(C(C)=O)c1ccc(S(=O)(=O)c2ccc(N(C(C)=O)C(C)=O)cc2)cc1 5378073 YCMZCIJQRPIBHG-UHFFFAOYSA-N 416.455 2.318 0 40 HEAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)c1 6050445 LZQUFHDMRDCHOC-UHFFFAOYSA-N 420.462 2.467 0 40 HEAB Cc1cc(O[C@H](C)C(=O)NCCCN2CCCC2=O)c2c3c(c(=O)oc2c1)CCC3 6660139 DEISKEMGZKZKPI-OAHLLOKOSA-N 412.486 2.486 0 40 HEAB CN(Cc1ccc(Br)s1)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O 7327809 JCGANVHYVVDWND-UHFFFAOYSA-N 408.277 2.172 0 40 HEAB COc1ccccc1N1CCN(C(=O)COC(=O)c2ccc(NC(C)=O)cc2)CC1 7893392 RLVYKOIBPFBNKE-UHFFFAOYSA-N 411.458 2.159 0 40 HEAB Cc1ccccc1NC(=O)COc1ccc(Cl)cc1C=C1C(=O)NC(=O)NC1=O 8571348 GPRQBNAYQDHKMW-UHFFFAOYSA-N 413.817 2.415 0 40 HEAB O=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)NCc1cccc(Cl)c1 8647587 XHQXEOLJXOKGFJ-UHFFFAOYSA-N 400.818 2.186 0 40 HEAB CCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2c(F)cccc2Cl)n(C)c1=O 8725124 RMDWMZSNLLBEJW-UHFFFAOYSA-N 404.833 2.105 0 40 HEAB COc1cc(C(=O)NCCc2nnc3ccccn23)cc(OC)c1Br 11547329 VYZNMDWMWWJKLO-UHFFFAOYSA-N 405.252 2.482 0 40 HEAB COc1ccc(CCNC(=O)c2nnc3n(c2=O)CCN3c2ccc(C)cc2)cc1 12233803 MBGSWZWHMVXSKP-UHFFFAOYSA-N 405.458 2.080 0 40 HEAB COc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccco3)C2)cc1NS(C)(=O)=O 12526337 ILWKEDZHXMFFCG-CYBMUJFWSA-N 421.475 2.151 0 40 HEAB COc1ccc(-n2cnnc2SCCN2C(=O)c3ccccc3S2(=O)=O)cc1 12557527 ULMCFAMRDQINGK-UHFFFAOYSA-N 416.484 2.213 0 40 HEAB CCN(CC(=O)NN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O)Cc1cccs1 14201035 ONMZBHQGWYOFFU-HXUWFJFHSA-N 416.503 2.077 0 40 HEAB CCN1C[C@@H](C(=O)NCCn2ncc(-c3cnccn3)c2-c2cccs2)CC1=O 19526979 NHCAWSALBYOLKL-AWEZNQCLSA-N 410.503 2.053 0 40 HEAB CNC(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CN(C(=O)c2cccnc2)CCO1 19591885 AHLDWAHHUMXKMC-DEOSSOPVSA-N 416.481 2.344 0 40 HEAB CNC(=O)c1sc2ncccc2c1[C@H]1CN(CC(=O)NC2CCCCC2)CCO1 19702726 PBKPSMLIEBEDRQ-MRXNPFEDSA-N 416.547 2.478 0 40 HEAB O=C(NCCCN1CCOCC1)/C(=C\c1ccccc1F)NC(=O)c1ccccc1 20518571 MSTVIHDIYADLGW-HEHNFIMWSA-N 411.477 2.435 0 40 HEAB CN1CC(=O)N(CCCC(=O)N2CCN(Cc3cccc4ccccc34)CC2)C1=O 23731353 KRMWGVGIXDIKAJ-UHFFFAOYSA-N 408.502 2.158 0 40 HEAB COc1ccc(NC(=O)[C@@H](C)N2CCC(C(=O)N3CCOCC3)CC2)cc1Cl 24988923 UTLIEEHSQOWLRH-CQSZACIVSA-N 409.914 2.246 0 40 HEAB CC(=O)Oc1cccc(/C=c2/sc3nc(=O)c(Cc4ccccc4)c(C)n3c2=O)c1 27023025 UKJWROKTNBTIHZ-DEDYPNTBSA-N 418.474 2.488 0 40 HEAB CC(C)(C(=O)N1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2)CC1)c1ccccc1 29371702 ZWPKMTPSPFVDMG-UHFFFAOYSA-N 414.527 2.352 0 40 HEAB CCOc1ccccc1N1CCN(C(=O)COCc2nc3ccccc3c(=O)[nH]2)CC1 30864335 SAAXMJXXEODBDU-UHFFFAOYSA-N 422.485 2.187 0 40 HEAB O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN1C(=O)[C@H]1Cc2ccccc2CN1 35883485 BQPDFKRISBYVCV-MOPGFXCFSA-N 407.470 2.102 0 40 HEAB biogenic CCOC(=O)c1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 38834504 RNCBYTXZNPWHJU-GOSISDBHSA-N 418.471 2.419 0 40 HEAB CN(CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)[C@@]1(C)CC1(Cl)Cl 40155364 CTMWFRSSLVOWCF-MRXNPFEDSA-N 408.326 2.108 0 40 HEAB C[C@H]1CC[C@@H](C(N)=O)CN1C(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1 56017853 YWHKJKJSKUDYBV-MAUKXSAKSA-N 400.500 2.387 0 40 HEAB COCCN(C)C[C@@H]1CCCN1S(=O)(=O)c1ccc(OC)c(Br)c1 58306889 BNNLIOFONAPYEK-ZDUSSCGKSA-N 421.357 2.189 0 40 HEAB COc1ccccc1-n1ccn(CC(=O)NCCc2ccc(Cl)cc2)c(=O)c1=O 67256387 MTRRTJNVXNRMRZ-UHFFFAOYSA-N 413.861 2.020 0 40 HEAB C[C@H](NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1cnn(C)c1 72295736 CGGZNNUELAWITR-JTQLQIEISA-N 403.533 2.317 0 40 HEAB CCNC(=O)c1ccc(C)c(NC(=O)c2cc(S(N)(=O)=O)cc(Cl)c2F)c1 89977506 BUUBSLHHTXYLCO-UHFFFAOYSA-N 413.858 2.437 0 40 HEAB COCc1nc(C(=O)N2CCNC(=O)[C@@H]2c2ccccc2Br)cs1 95453601 IKRUWSCHPWCSGG-AWEZNQCLSA-N 410.293 2.365 0 40 HEAB COc1ccc(CN2C(=O)N[C@@H](CC(=O)Nc3ccc(OC)cc3OC)C2=O)cc1 96115064 AAQUVMWFJLWASL-KRWDZBQOSA-N 413.430 2.162 0 40 HEAB biogenic COc1ccc2[nH]cc(CCNC(=O)CCCc3nnc4ccc(OC)nn34)c2c1 96118513 XRRHWFLOFBYJRW-UHFFFAOYSA-N 408.462 2.304 0 40 HEAB O=C(c1ccc2ccc(N3CCN(C(=O)c4ccccc4)CC3)n2c1)N1CCOCC1 96155993 NRXAXCVCONXYBX-UHFFFAOYSA-N 418.497 2.374 0 40 HEAB O=C(N1CCOCC1)N1Cc2ccccc2C2(CCN(c3ncc(F)cn3)CC2)C1 96242640 ABMVUDINVZWSPQ-UHFFFAOYSA-N 411.481 2.422 0 40 HEAB COc1ccc(CN2CCc3nc4cc(-c5cc(C)on5)nn4c(O)c3C2)cc1CO 100141784 QTSKTMIFTZTBGV-UHFFFAOYSA-N 421.457 2.458 0 40 HEAB Cc1cccc(OC[C@@H]2CCCN(C(=O)Cc3c(C)[nH]c4nnc(C)n4c3=O)C2)c1 100770838 YLENPCPIUGWEMR-QGZVFWFLSA-N 409.490 2.203 0 40 HEAB COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1C(=O)NC(=O)N(c2ccccc2C)C1=O 100792122 NOCKKTWDROTOSL-HZPDHXFCSA-N 410.382 2.123 0 40 HEAB biogenic O=C1N[C@H](CCC(=O)N2CCN(Cc3ccc(F)cc3)CC2)C(=O)Nc2ccccc21 170622173 URDFBSMYDHSFDZ-HXUWFJFHSA-N 424.476 2.001 0 40 HEAB CCOc1ccccc1N(CC(=O)NCCOc1ccc(F)cc1)S(C)(=O)=O 223651261 PGPJALSIZMAOAM-UHFFFAOYSA-N 410.467 2.186 0 40 HEAB CCS(=O)(=O)Nc1ccc(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1 223854773 CFVSUAOXVVFSLO-CYBMUJFWSA-N 410.517 2.343 0 40 HEAB COc1ccc([C@H](CC(=O)N2CCN(c3ccccc3)CC2)NS(C)(=O)=O)cc1 225957006 GEWVWJXTNMNHKX-FQEVSTJZSA-N 417.531 2.024 0 40 HEAB Cc1nnc(C)n1N1CNC2=N[C@H]([C@@H]3CC=CCC3)n3c(nc4ccccc43)N2C1 226313395 HKWAVFZWXZLTSN-APWZRJJASA-N 403.494 2.432 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)[C@H]2CCCOC2)CC1 257210303 BUAQDXOCGQWBBN-BWKHYTDRSA-N 402.535 2.249 0 40 HEAB C[C@@H]1[C@@H](C(=O)N2CCCCC2)CC=CCN1S(=O)(=O)c1ccc2c(c1)OCCO2 257306895 SWMIKJODZHYEDW-AEFFLSMTSA-N 420.531 2.426 0 40 HEAB O=S(=O)(N[C@H]1CCc2nc(NCc3cccnc3)ncc2C1)c1cccs1 306124420 BPLDBVYEUOAPGK-HNNXBMFYSA-N 401.517 2.381 0 40 HEAB COC(=O)c1ccc(C)c(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)c1 408703392 QQMRDGNDWOUSRD-UHFFFAOYSA-N 420.487 2.191 0 40 HEAB O=C(CNC(=O)c1cnc2ccc(F)cc2c1)Nc1cccc2c(O)nnc(O)c12 536272821 QMIFDGADWKUQSK-UHFFFAOYSA-N 407.361 2.097 0 40 HEAB O=S(=O)(c1cnc2nc(O)nc(O)c2c1)N1C[C@@H]2CCCCN2c2ccccc21 559155226 CTHFJRNECVXZIH-LBPRGKRZSA-N 413.459 2.004 0 40 HEAB Cn1c(C(F)(F)F)nn(C2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)c1=O 575615946 LNHMCDJHJQJBAF-UHFFFAOYSA-N 413.356 2.198 0 40 HEAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(Cc1ccn(C)n1)CC2 1549166366 DFLGLEXLETWBQV-NRFANRHFSA-N 423.561 2.491 0 40 HEAB O=C(NC[C@H](O)c1ccc(-n2cccn2)cc1)C(=O)Nc1ccc(F)c(Cl)c1 1889073527 PCKWVZPYLDQZLT-KRWDZBQOSA-N 402.813 2.453 0 40 HEAB O=C1[C@H]2CCCN2C(=O)N1CCCN1CCN(c2cccc(Br)c2)CC1 633296 FLFUCNSCWFDBOS-QGZVFWFLSA-N 421.339 2.388 0 40 HEAB CCOC(=O)c1nnn(-c2nonc2N)c1CNc1ccc(C)c(Br)c1 718694 UJHIADNNLJNJLM-UHFFFAOYSA-N 422.243 2.092 0 40 HEAB COC(=O)C1=CC(C(=O)c2cccs2)=NN(c2ccc(OC)cc2)[C@H]1C(=O)OC 983969 KVOGTRZFSGZPDW-QGZVFWFLSA-N 414.439 2.457 0 40 HEAB CCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)n2c3c(cccc3c1=O)CCC2 1260355 RZWOJTIBIDHOJE-UHFFFAOYSA-N 416.437 2.310 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 1510358 DQCOPDNCUHELGM-UHFFFAOYSA-N 407.517 2.228 0 40 HEAB Nc1nc(SCC(=O)Nc2cccc(F)c2)[nH]c(=O)c1NC(=O)c1ccco1 2712504 VUCLUIUICIMGHC-UHFFFAOYSA-N 403.395 2.067 0 40 HEAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CN1C(=O)CN(C)C1=O)CC2 3387333 FNMCNYYYSBAHJA-JOCHJYFZSA-N 423.469 2.072 0 40 HEAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nncn2C)c1 5118682 JWJVKMPEUZIMKJ-UHFFFAOYSA-N 417.516 2.371 0 40 HEAB Cc1ccc(C)c(CN2N=C(C(C)(C)C)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)c1 5148137 RREZWEIAXKPMIN-UHFFFAOYSA-N 408.506 2.473 0 40 HEAB COCCCn1c(C(=O)NCCCOC(C)C)cc2c(=O)n3ccccc3nc21 5245407 NGGORBCEXJAIGT-UHFFFAOYSA-N 400.479 2.231 0 40 HEAB COc1ccc(CCNC(=O)Cn2cnc3ccc(Cl)cc3c2=O)cc1OC 5253880 HGXPVIZCGRRPCO-UHFFFAOYSA-N 401.850 2.426 0 40 HEAB O=C(COc1cccc2ccc(N3CCOCC3)nc12)NCc1ccc2c(c1)OCO2 8769608 MKERYJRXQDUPQX-UHFFFAOYSA-N 421.453 2.495 0 40 HEAB COCCNC(=O)[C@H]1CCCc2sc(NC(=O)c3ccc4c(c3)OCO4)nc21 9103775 CCYHLZCOURDWAM-LBPRGKRZSA-N 403.460 2.307 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nccs3)C2)cc1 9306195 ZZSDNMPFJCKKTO-ZDUSSCGKSA-N 408.505 2.141 0 40 HEAB CC(=O)N1C[C@H](C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)Oc2ccccc21 9337323 BJEIIKLKZAKDCW-OAQYLSRUSA-N 413.518 2.442 0 40 HEAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1CCN(c2ncccn2)CC1 9579496 DBHQJDOLKWZODO-UHFFFAOYSA-N 421.486 2.449 0 40 HEAB O=C(Nc1ccc(OCC(F)(F)F)cc1)C1=CN2CCS(=O)(=O)N=C2C=C1 10979681 YUUJNOQDVTVVBA-UHFFFAOYSA-N 401.366 2.064 0 40 HEAB O=C(CNc1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 11121664 FYKFMDZGDFWZED-UHFFFAOYSA-N 417.506 2.259 0 40 HEAB C[C@@H](C(=O)N1CCC[C@@H](c2c(S(C)(=O)=O)cnc3ncnn23)C1)c1ccccc1 12118932 FWZJGABEBXSUAL-GDBMZVCRSA-N 413.503 2.038 0 40 HEAB O=C(NC[C@H]1COCCO1)C1(C[C@H]2CC(c3cccc(F)c3)=NO2)CCOCC1 12157006 JPIGIOBBUHXWMV-MSOLQXFVSA-N 406.454 2.037 0 40 HEAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccccc1Cl 12235983 XLYZOIGRXFXHAV-GFCCVEGCSA-N 403.913 2.314 0 40 HEAB COc1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(Br)cc2)cn1 12551331 LBIDDEZGTRHQHG-SNVBAGLBSA-N 414.281 2.158 0 40 HEAB CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1)O[C@H](C)C2 12562225 VYKSEJDDBIQGSV-OLZOCXBDSA-N 419.503 2.495 0 40 HEAB CCN1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)CC1 12918907 ZXVNYQCFGKUASP-UHFFFAOYSA-N 407.580 2.305 0 40 HEAB COC(=O)c1ccc(CN(C)C(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1 12947412 XYUZHFMMBPCCNP-UHFFFAOYSA-N 416.499 2.458 0 40 HEAB Cc1cc2nc(C)c(CCC(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)c(C)n2n1 12996876 SNBPLHSJTPMUAO-UHFFFAOYSA-N 404.474 2.482 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1 13714333 DIKNAMPGMVVEQK-UHFFFAOYSA-N 415.515 2.354 0 40 HEAB C[C@H]1C[C@@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)C1 14067149 DRJHJVABQZYSHW-CALCHBBNSA-N 409.534 2.154 0 40 HEAB CN(CC(=O)Nc1ccccc1C(=O)NC1CC1)S(=O)(=O)c1ccc(Cl)cc1 14069533 PHYJTTJLINHZFX-UHFFFAOYSA-N 421.906 2.491 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(F)cc2F)c1 16188323 LTGRVAGZMRHYRV-UHFFFAOYSA-N 400.403 2.241 0 40 HEAB COc1ccc(S(=O)(=O)NCC(=O)N2CCO[C@@H](c3ccccc3)C2)cc1Cl 16847574 RDTYPIMMZZJXGF-GOSISDBHSA-N 424.906 2.227 0 40 HEAB CCn1nc(C)c(CN2CCc3nc4cc(OC)c(OC)cc4c(=O)n3CC2)c1C 19523842 OPKODPXDKOCRQW-UHFFFAOYSA-N 411.506 2.305 0 40 HEAB CNc1nc(C2CCN(C(=O)COc3ccccc3)CC2)nc2c1CCN(C(C)=O)C2 19710949 LMBFIKZIKNSDCL-UHFFFAOYSA-N 423.517 2.208 0 40 HEAB COc1ccc(-c2cc3ccc(OCCN4CCN(CCO)CC4)cc3oc2=O)cc1 20573671 QCHMPVGLRUVSTF-UHFFFAOYSA-N 424.497 2.457 0 40 HEAB biogenic COCCn1c(C)cc(O)c([C@@H](c2ccc(Cl)cc2)N2CCN(C)CC2)c1=O 22697670 UYUIVWRHAWQPIZ-HXUWFJFHSA-N 405.926 2.499 0 40 HEAB Cc1cc(F)ccc1S(=O)(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1 22851200 YWRYYBSCBFKZSF-KRWDZBQOSA-N 422.478 2.215 0 40 HEAB O=C(NCC1CCN(Cc2cccs2)CC1)C(=O)Nc1ccc2c(c1)OCCO2 23127521 HWJQCPHGSLWFMO-UHFFFAOYSA-N 415.515 2.486 0 40 HEAB COc1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2C)cc1OC 26099971 JFCIZDIOTLPSFH-UHFFFAOYSA-N 419.528 2.463 0 40 HEAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccc(C)cc3)C2)cc1 28609554 VUPFSARDSHTPQO-SFHVURJKSA-N 424.453 2.312 0 40 HEAB CCCn1c(=O)[nH]c(=O)c2cc(C(=O)NC[C@@H](c3ccc(CC)cc3)N(C)C)cnc21 32734774 KYFZRHAYDKPZND-IBGZPJMESA-N 423.517 2.090 0 40 HEAB CCOc1ccc(N2C[C@@H](C(=O)N3C[C@H](C(=O)OC)Oc4ccccc43)CC2=O)cc1 32983157 CIWYATMFMXOUCE-MGPUTAFESA-N 424.453 2.405 0 40 HEAB C[C@H](C(=O)N(C)C1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 37291370 ZPBYDEIGCCTIAT-MRXNPFEDSA-N 411.543 2.312 0 40 HEAB C[C@H](NC(=O)c1ccoc1)C(=O)Nc1ccc(NC(=O)NC[C@H]2CCCO2)cc1 48235831 MUKXWXBMGVCKAF-SUMWQHHRSA-N 400.435 2.337 0 40 HEAB C[C@H](C(=O)Nc1cccc(F)c1)N1CCN(C[C@@H](O)c2ccc3c(c2)OCO3)CC1 48237583 YEAFPXIHGIYSNM-DNVCBOLYSA-N 415.465 2.233 0 40 HEAB O=C(C1=NN(Cc2ccccc2Cl)c2ccccc2S1(=O)=O)N1CCOCC1 49402624 DTASPEXHDNYWHR-UHFFFAOYSA-N 419.890 2.306 0 40 HEAB O=C1C[C@H](C(=O)N2CCN(C(=O)c3ccccc3)CC2)CN1CCc1ccccc1 49580884 AOBSABZKZPHJIN-NRFANRHFSA-N 405.498 2.062 0 40 HEAB Cc1cc(NC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)no1 57428979 PUDIQULPWPMRGN-UHFFFAOYSA-N 418.381 2.427 0 40 HEAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)N1CCN(c2ccccc2O)CC1 57607632 INHYOMRUPFBESU-GOSISDBHSA-N 410.518 2.274 0 40 HEAB CC(C)Cn1c(=O)c2sccc2n2c(=O)n(CC(=O)N(C)c3ccccc3)nc12 65305282 PQBJCWSRIITKMN-UHFFFAOYSA-N 411.487 2.191 0 40 HEAB COC(=O)c1ccc([C@H]2CC(O)=Nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)cc1 71283031 CCEMEOOKAMMDNL-HUUCEWRRSA-N 403.460 2.461 0 40 HEAB COC(=O)C[C@H](Cc1ccccc1)NC(=O)Cn1nc(-c2ccccc2)ccc1=O 72309950 RIRUUOYDDGFLMY-IBGZPJMESA-N 405.454 2.201 0 40 HEAB Cc1cc(-c2cnn(C)c2)cc([C@@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)n1 72353778 ZSHPRXZTPAFURX-OAHLLOKOSA-N 400.508 2.092 0 40 HEAB NC(=O)C1CCN(c2ncc(-c3ccnc(N4CCCC4)n3)c(-c3ccco3)n2)CC1 72396620 SBZQYAUKPYKICR-UHFFFAOYSA-N 419.489 2.496 0 40 HEAB CS(=O)(=O)N1CCc2nc(NC(=O)c3cc(-c4ccc(F)cc4)n[nH]3)sc2C1 77155049 UQJJYQXVICQIFR-UHFFFAOYSA-N 421.479 2.242 0 40 HEAB O=C(c1ccccn1)N1CC[C@@H](NS(=O)(=O)c2ccc(Br)cc2)C1 79110997 NYACXZKQWGSJOJ-CYBMUJFWSA-N 410.293 2.037 0 40 HEAB COC(=O)C[C@H](NC(=O)c1ccc(-n2cnnc2)cc1)c1ccc(OC)cc1OC 95454182 BPJBCDWKANLVPI-SFHVURJKSA-N 410.430 2.319 0 40 HEAB COCCNC(=O)Cc1ccc(NS(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)cc1 96103604 WUBNHENLFGYOTH-KKSFZXQISA-N 422.547 2.129 0 40 HEAB CCCC(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)C5CC5)C4)nn3c(O)c2C1 100234483 JUYKXGQQVHGFJS-HNNXBMFYSA-N 411.506 2.236 0 40 HEAB Cn1ccnc1C(=O)c1cccc(NC(=O)C[C@@H]2NC(=O)c3ccccc3N=C2O)c1 101414344 PEWOXAJHUADMIV-KRWDZBQOSA-N 417.425 2.380 0 40 HEAB CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(CC(N)=O)cc2)cc1 222846284 DAUGOQJYUCAGJD-UHFFFAOYSA-N 417.531 2.220 0 40 HEAB COCCNC(=O)CN1C(=O)S/C(=C\c2cc(OC)c(OC)cc2Cl)C1=O 409211620 NGJYRWAABHWQPV-AUWJEWJLSA-N 414.867 2.156 0 40 HEAB CCc1noc2ncc(S(=O)(=O)N3CCOC[C@@H]3c3noc(C(C)C)n3)cc12 545832367 MCJOVHZZMSBWHX-CQSZACIVSA-N 407.452 2.054 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)NC[C@@](O)(c2ccccc2)C2CCOCC2)cc1 575610824 BRKNHMBLNORDBN-OAQYLSRUSA-N 419.499 2.066 0 40 HEAB Cc1nc(Nc2nnc(C)s2)cc([C@H]2CCCN2C(=O)/C=C/c2ccnn2C)n1 585292816 SMTRCZAIDAAWKJ-FYCOFBDGSA-N 410.507 2.799 0 40 HEAB Cc1nnc2ccc(N3CC(N(C)C(=O)Cc4ccccc4Br)C3)nn12 1565523545 SIGUPHPLBKMLRG-UHFFFAOYSA-N 415.295 2.085 0 40 HEAB O=C(COc1ccccc1)N1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 1775972824 XLEVHMIFGGPEOW-UHFFFAOYSA-N 420.395 2.261 0 40 HEAB Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1 3417220 JPDQZAMQLNEPLW-UHFFFAOYSA-N 423.469 2.340 0 40 HEAB CCN(CC)C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 3431762 CERPRYYEFZNZOQ-UHFFFAOYSA-N 416.499 2.463 0 40 HEAB COCCCNC(=S)N(CCN(C)C)Cc1cc2cc(C)c(C)cc2[nH]c1=O 4133568 ZISHOOLKFWHPJU-UHFFFAOYSA-N 404.580 2.420 0 40 HEAB COc1ccc(CNC(=O)c2nnn(CC(=O)Nc3cccc(C)c3C)c2N)cc1 4316240 DLDGTCGJDJNNDZ-UHFFFAOYSA-N 408.462 2.054 0 40 HEAB Cc1cccc(NC(=O)CNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c1C 4469548 HTAURXRWVFINOV-UHFFFAOYSA-N 400.479 2.003 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CSc2ncc(C(=O)OCC)c(N)n2)cc1 4622675 XYCDFCAEAHKQLG-UHFFFAOYSA-N 404.448 2.143 0 40 HEAB CCn1c(SCC(=O)N2CCNC2=O)nc2sc3c(c2c1=O)CC[C@H](C)C3 4935280 BPSLXAHQUSZQMK-JTQLQIEISA-N 406.533 2.247 0 40 HEAB COc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)NCc1ccco1)CCS3 5451936 XGKBILGOZZIEPT-UHFFFAOYSA-N 410.455 2.375 0 40 HEAB Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2cn(CC(N)=O)c3ccccc23)C1=O 6256908 ZHOIERYOAWUVHX-MHWRWJLKSA-N 402.410 2.101 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(-n2cnnn2)cc1 7250653 COWFOKNPSSHTSK-UHFFFAOYSA-N 417.429 2.260 0 40 HEAB COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(C3CCCCC3)C2)c1 7940210 ZMFKLPCBMXEWEJ-CQSZACIVSA-N 404.463 2.367 0 40 HEAB CC1=NN(C)c2nc3c(c(=O)n(Cc4cccc5ccccc45)c(=O)n3C)n2[C@@H]1C 8724562 LKCZPVQWBCJEAD-CQSZACIVSA-N 402.458 2.485 0 40 HEAB COc1cc(C)c(S(=O)(=O)NCCn2nc(-c3ccco3)ccc2=O)cc1C 8954737 NMEVDFKDPPWLNH-UHFFFAOYSA-N 403.460 2.107 0 40 HEAB Cc1cc(=O)n2c(n1)NC(N1CCC(N3CCCCC3)CC1)=N[C@H]2c1cccnc1 9265094 BDTMLSTWDSPABD-HXUWFJFHSA-N 407.522 2.225 0 40 HEAB Cc1cc2nnc(SCC(=O)NCCN3C(=O)CSC3=O)n2c2ccccc12 9471224 JVKHKUPINVCQEY-UHFFFAOYSA-N 415.500 2.095 0 40 HEAB O=C(CSc1nc(=O)n(C[C@@H]2CCCO2)c2c1CCC2)NCCc1ccccc1 10255307 LXTRRSBQHNZCHN-KRWDZBQOSA-N 413.543 2.362 0 40 HEAB Cc1ccc2nc(CN(Cc3cccs3)[C@H]3CCS(=O)(=O)C3)cc(=O)n2c1 11367685 TXVYSOUOIPVPFO-INIZCTEOSA-N 403.529 2.254 0 40 HEAB CCOc1ccc2nc(C)cc(SC[C@H](NC(=O)/C=C/C(=O)O)C(=O)O)c2c1 12557683 WYCASZGBMRJMPC-LFAOLKIESA-N 404.444 2.244 0 40 HEAB CCOC(=O)c1ccc2nc(NC(=O)C3CCN(S(C)(=O)=O)CC3)sc2c1 13704929 GRWVOLUICSBWLR-UHFFFAOYSA-N 411.505 2.083 0 40 HEAB O=C(NCCC(=O)N1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)c1ccco1 14180256 OZDBXGOHKXOJJT-IBGZPJMESA-N 411.458 2.206 0 40 HEAB CCCCN(C(=O)CSCc1c(C)noc1C)c1c(N)n(CCC)c(=O)[nH]c1=O 15940669 ZIRJKNHIXMFNDQ-UHFFFAOYSA-N 423.539 2.200 0 40 HEAB NC(=O)C1CCN(C(=O)Cn2cc(C(=O)c3ccc(F)cc3)c3ccncc32)CC1 19332213 IQUXFVPPDCLLJN-UHFFFAOYSA-N 408.433 2.130 0 40 HEAB COc1ccccc1CC(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C(C)C)CC2 19448283 YBWXFNYIDKBEAY-IBGZPJMESA-N 410.518 2.451 0 40 HEAB CNC(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CN(Cc2cnn(C)c2C)CCO1 19553744 PGXJOUGZZFEXQB-DEOSSOPVSA-N 419.529 2.350 0 40 HEAB CCC(=O)N1CCC[C@H](N2C(=O)NC3(CCN(CCc4ccccc4)CC3)C2=O)C1 19699971 NIOVOFCIRNWEFQ-IBGZPJMESA-N 412.534 2.017 0 40 HEAB CNc1nc(C2CCN(C(C)=O)CC2)nc2c1CN(C(=O)COc1ccccc1)CC2 19710495 AJKVBWZBVLNHSZ-UHFFFAOYSA-N 423.517 2.208 0 40 HEAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(CC(=O)N2CCC[C@H](C)C2)CC1 24972511 SKKKYMAONHVPOV-OXJNMPFZSA-N 407.942 2.430 0 40 HEAB NC(=O)c1cc(Cl)ccc1OCc1cccc(S(=O)(=O)N2CCOCC2)c1 27566120 XSQVMZGCYIVMNX-UHFFFAOYSA-N 410.879 2.039 0 40 HEAB C[C@H]1CN(S(=O)(=O)CCNC(=O)Cc2ccc(-c3ccccc3)cc2)C[C@@H](C)O1 29188702 VJMBADNHVZHGHF-HDICACEKSA-N 416.543 2.451 0 40 HEAB O=C1CCC(=O)N1Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1 40152948 DJMFSNZRIWPJLF-UHFFFAOYSA-N 405.501 2.244 0 40 HEAB COc1cccc(CNC(=O)Cn2cnc3nc(N4CCCCC4)sc3c2=O)c1 45970243 OHHUGWPWRRLVBE-UHFFFAOYSA-N 413.503 2.168 0 40 HEAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H](C(=O)NC2CC2)C1)c1ccco1 50446053 WHJWCNLFBPLQQD-MJGOQNOKSA-N 409.486 2.138 0 40 HEAB O=C(NC1CC1)C1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1 55914963 NVDFXAZEUWEMIX-UHFFFAOYSA-N 415.353 2.213 0 40 HEAB Cc1cc(C)n(-c2cc(N3CCC[C@@H](C(=O)N=c4[nH]c5ccccc5[nH]4)C3)ncn2)n1 70656075 DQMBAJKXEGTYRP-MRXNPFEDSA-N 416.489 2.432 0 40 HEAB CN1CC[C@]2(CN(c3ncccn3)CC23CCN(C(=O)c2ccsc2)CC3)C1=O 96036364 LPZAIQIPKYSLAA-NRFANRHFSA-N 411.531 2.129 0 40 HEAB COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(C)=O)N1c3c(ccc4cccnc34)C=C[C@H]21 96551380 BNEKGLIGCDLPSF-SOAMZJECSA-N 405.454 2.046 0 40 HEAB Cc1nccn1Cc1cccc(CNC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 102951138 HQMFASOKDIBMTQ-WOJBJXKFSA-N 406.486 2.197 0 40 HEAB COc1ccc([C@@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1 113958317 XGWRAIKPFMCECS-MRXNPFEDSA-N 418.515 2.348 0 40 HEAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N(C)c1ccc(F)cc1 222795352 BZVMSKCYKBDOQA-UHFFFAOYSA-N 422.478 2.197 0 40 HEAB COC[C@H](C)NC(=O)c1cnc(SC)nc1N(C)S(=O)(=O)c1ccc(C)cc1 223401647 WQHLHFJJQCSEBJ-ZDUSSCGKSA-N 424.548 2.097 0 40 HEAB CC[C@H]1CCCCN1CCCNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225562416 OPAHMBTYFKIXQK-IBGZPJMESA-N 423.579 2.092 0 40 HEAB Cc1cc(C(=O)N2CCC[C@H](CC(=O)NCCn3ccnc3)C2)nn1-c1ccccc1 257217352 CYORJQYUHUFBAP-LJQANCHMSA-N 420.517 2.436 0 40 HEAB Cc1nc(C)c(S(=O)(=O)N2CC[C@H](c3ncncc3-c3ccnc(N)c3)C2)s1 257335833 YMBIUAXWKVJEER-AWEZNQCLSA-N 416.532 2.372 0 40 HEAB CCn1cc(CN2C[C@@H](c3cn(C(C)C)cn3)[C@@]3(CCN(CCOC)C3=O)C2)cn1 306131462 KFHHDUKEZGUQSN-SIKLNZKXSA-N 414.554 2.145 0 40 HEAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1 409333478 TZGNCTMLIAMFDR-UHFFFAOYSA-N 411.487 2.485 0 40 HEAB CN(C)CCN1C[C@H](c2ccccc2)[C@]2(CN(C(=O)c3ccccc3)CCO2)C1=O 585107558 ZPAIZKYESXDEAY-ZJSXRUAMSA-N 407.514 2.085 0 40 HEAB Cn1cnc([C@@H]2C[C@]3(CCCN(CC4CC4)C3=O)CN2C(=O)Cc2ccccn2)c1 1565544725 OTTPUODNRVIYHN-NZQKXSOJSA-N 407.518 2.350 0 40 HEAB O=C(Nc1ccn([C@H]2CO[C@H](COC(=O)c3ccccc3)O2)c(=O)n1)c1ccccc1 1421358 CNXGJYLFZRXMGW-MOPGFXCFSA-N 421.409 2.224 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1nc2nc(C)cc(C(F)F)n2n1 2770069 LENBYBWWBAZWED-UHFFFAOYSA-N 421.360 2.426 0 40 HEAB COc1ccc(N2C[C@H](C(=O)N[C@@H](C)C(=O)NC3CCCCCC3)CC2=O)cc1 5321559 WYNIOGISSVKCKJ-JKSUJKDBSA-N 401.507 2.392 0 40 HEAB COc1ccc(C(=O)NCC(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1 5861662 HYORXNLXWDWHOI-UHFFFAOYSA-N 424.497 2.450 0 40 HEAB CCn1c(CCC(=O)Nc2nccs2)nc2cc(S(=O)(=O)N(C)C)ccc21 6017551 RZVXRVMKZBPESX-UHFFFAOYSA-N 407.521 2.334 0 40 HEAB C[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N21)C(=O)NCCc1ccccc1 6660221 GTGPQTNBTIYOKZ-SDYXESRWSA-N 409.511 2.120 0 40 HEAB COc1ccccc1CNC(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O 7025043 ALAOQQVDBKLVIO-UHFFFAOYSA-N 407.405 2.046 0 40 HEAB Cc1ccccc1CN1CCN(C(=O)CN(C)CC(=O)Nc2cccc(F)c2)CC1 7731111 ULKDOWBJUAAXIX-UHFFFAOYSA-N 412.509 2.349 0 40 HEAB O=C(CSc1nnnn1Cc1ccccc1)N1CCN(c2ccc(F)cc2)CC1 8162341 RYJBAVBXPNHXHZ-UHFFFAOYSA-N 412.494 2.301 0 40 HEAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3ccccc3CN3CCCC3)ccc21 8216390 RDGBXLSIIMHXKF-UHFFFAOYSA-N 406.486 2.236 0 40 HEAB CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1=O 9126545 KBRBILNSCSGLNA-UHFFFAOYSA-N 422.652 2.459 0 40 HEAB CC[C@H](C)[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)O 9883909 FHUOIRKDJNZVMW-XHDPSFHLSA-N 402.900 2.354 0 40 HEAB COc1ccc([C@H](CNC(=O)c2ccc3c(c2)OCO3)N2CCOCC2)cc1OC 12753619 KWVIWPBTRVEQID-KRWDZBQOSA-N 414.458 2.236 0 40 HEAB C[C@@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)N1CCc2ccccc2C1 14235395 VYECGKXBARTCFW-LZQZEXGQSA-N 412.486 2.068 0 40 HEAB O=C(NCCCCc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 14254720 AFSJQYODWJQEFY-UHFFFAOYSA-N 402.516 2.460 0 40 HEAB CN(CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)C1CCCCCC1 14705226 MYVMRCLNOXDCOX-UHFFFAOYSA-N 411.543 2.313 0 40 HEAB O=C(NCC(=O)N1CCN(c2ncccn2)CC1)c1ccc(-c2ccccc2)cc1 18079425 VCARJOMBYLQYEM-UHFFFAOYSA-N 401.470 2.222 0 40 HEAB CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(C)CC1 19499610 BTNDJOSJEVJCAE-LJQANCHMSA-N 409.538 2.305 0 40 HEAB Cc1c(CC(=O)N2CCN(CCc3ccncc3)CC2)c(=O)oc2cc(O)ccc12 20624872 LBXLFIFGAMZOID-UHFFFAOYSA-N 407.470 2.131 0 40 HEAB Cc1cccc(CN2CCc3nnc(CCNC(=O)c4ccc(F)cc4)n3CC2)n1 20775394 HGPPAQQMRUIXKJ-UHFFFAOYSA-N 408.481 2.151 0 40 HEAB CN1CCN(/C(=C/n2ccccc2=O)OC(=O)c2ccc(Br)cc2)CC1 22078647 CATDVCALWVDTPK-JXAWBTAJSA-N 418.291 2.471 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)COC)cc1 22247835 VAZUQVKCRSXEAK-UZLBHIALSA-N 420.531 2.126 0 40 HEAB COCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(F)(F)F 22845509 ZXZAARDKTFPNAG-UHFFFAOYSA-N 410.414 2.387 0 40 HEAB COC(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)CC[C@]23C)s1 31892828 MOYGSSREXIYAKA-HXUWFJFHSA-N 413.455 2.472 0 40 HEAB C[C@@H](CNC(=O)/C=C/c1ccc2c(c1)OCO2)NC(=O)/C=C\c1ccc2c(c1)OCO2 33456481 DLAHVXNNXYACGF-AVFGSMBHSA-N 422.437 2.492 0 40 HEAB CC(C)[C@H](C)NC(=O)CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 34878618 LRZYYLVGGLHTGR-ZDUSSCGKSA-N 422.378 2.460 0 40 HEAB COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCNC2)[C@H]1c1cccc([N+](=O)[O-])c1 39633512 DKQAXNFZGYGGHH-APWZRJJASA-N 415.446 2.298 0 40 HEAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2ncccn2)CC1 40159429 WRHWSPNNSWFECS-QGZVFWFLSA-N 401.898 2.233 0 40 HEAB Cc1ccn2c(=O)c(C(=O)N3CCN(c4cc(C)nc(C(C)C)n4)CC3)cnc2c1 48300479 QUIYZXOKHFTSNC-UHFFFAOYSA-N 406.490 2.187 0 40 HEAB COC(=O)c1cc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)oc1C 48326551 GKMVXMGVBPCAFJ-UHFFFAOYSA-N 424.475 2.333 0 40 HEAB CCOC(=O)c1cc2cc(NC(=O)NC3CCN(CC(=O)NC)CC3)ccc2s1 57994185 DHZBZIJEKNJJNC-UHFFFAOYSA-N 418.519 2.410 0 40 HEAB Cc1csc(CCCCNC(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)n1 58354869 WNPZXBRCZQNRGV-UHFFFAOYSA-N 414.531 2.447 0 40 HEAB COc1cc(CN2CCc3c(O)nc(N4C[C@H](C)O[C@H](C)C4)nc3C2)ccc1O 72347235 GDYQIXZJHTUWHC-OKILXGFUSA-N 400.479 2.068 0 40 HEAB Cc1nc(C)n(CC(=O)N2CC[C@H](c3cc(CCOc4cccc(F)c4)[nH]n3)C2)n1 72371619 HMUOSHPQULVCAT-INIZCTEOSA-N 412.469 2.395 0 40 HEAB N=C1N=C(NC[C@@H]2CCCO2)c2c3c(nc(I)c21)CCCC3 78547521 NBEYPZHPPNAOTN-VIFPVBQESA-N 410.259 2.419 0 40 HEAB COc1ccc(-n2nncc2CN2CCN(C(=O)c3cccs3)CC2)cc1F 90590546 QXAKJTXDWGHLLS-UHFFFAOYSA-N 401.467 2.435 0 40 HEAB COC(=O)[C@@H](NCC(=O)Nc1cccc(N2CCCC2=O)c1)c1ccc(OC)cc1 95953671 UNNQZIIAXLHEGA-NRFANRHFSA-N 411.458 2.264 0 40 HEAB CCN1CC[C@]2(CN(c3ncccn3)CC23CCN(Cc2nccs2)CC3)C1=O 97952893 BQXVTNFZEDAGNU-NRFANRHFSA-N 412.563 2.274 0 40 HEAB CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)NC)c2)c1C 223783528 QYZLRSQHUWGPJY-UHFFFAOYSA-N 406.460 2.341 0 40 HEAB CC(C)NC(=O)c1ccccc1NC(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O 223886954 SQLRNJVRKUKDHM-GOSISDBHSA-N 403.504 2.396 0 40 HEAB COc1cccc(OC)c1CNS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O 223903142 BKCMUQFDRZKJIL-UHFFFAOYSA-N 404.488 2.481 0 40 HEAB CN(C)S(=O)(=O)N(CC(=O)NCCSC1CCCC1)c1ccc(F)cc1 224479728 ZJMDWHQGPQEEKX-UHFFFAOYSA-N 403.545 2.231 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1C 245228316 PQCFSLPKFSQNIU-KLICCBINSA-N 424.563 2.454 0 40 HEAB CN(C[C@]1(O)CCCN(c2cnccn2)C1)C(=O)c1ccc(CN2CCCC2)cc1 257272757 NDSWKOWNNGAHIH-HSZRJFAPSA-N 409.534 2.176 0 40 HEAB CC(=O)N[C@H]1C[C@@H](C(=O)O)N(CC(=O)Nc2cc(C)ccc2F)[C@H]1c1ccccc1 257335208 YJDGVKKQSSVDPQ-ZJOUEHCJSA-N 413.449 2.478 0 40 HEAB COc1cc([C@@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1ccc(C)cc1 409376464 YHVNLUSZOVHYBH-INIZCTEOSA-N 407.430 2.197 0 40 HEAB O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 538588290 DCWOHQDLUXAIMM-XLIONFOSSA-N 405.454 2.329 0 40 HEAB C[C@H]1c2nc(CC(=O)N3CC=CC3)cn2CCN1C(=O)Cc1ccc2c(c1)CCCO2 585097368 JPJWVXOVKDISGV-KRWDZBQOSA-N 420.513 2.295 0 40 HEAB O=C1NC2(CCN(S(=O)(=O)c3ccccc3)CC2)[C@H]2CN(CC3CCCC3)C[C@@H]12 585106201 CDEIMCZMNFPTNT-UXHICEINSA-N 417.575 2.078 0 40 HEAB C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)n1nc(-c2ccncc2)ccc1=O 585219304 FJTRCWHCAYBXDL-SFHVURJKSA-N 403.486 2.211 0 40 HEAB COC1(CNC(=O)C(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)CCOCC1 676622474 BASMJSLKALECMC-UHFFFAOYSA-N 408.458 2.252 0 40 HEAB O=C(c1ccncc1F)N1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 1775972048 AGYGCMUCVZZCDM-UHFFFAOYSA-N 409.347 2.030 0 40 HEAB O=S(=O)(c1ccc2c(c1)CCO2)N1CC2(C[C@H](NCc3cccnc3)CS2)C1 2056224715 QXEJRCFWTSROAH-KRWDZBQOSA-N 417.556 2.055 0 40 HEAB COc1cc(OC)cc(C(=O)NC[C@H](C)NC(=O)c2cc(OC)cc(OC)c2)c1 2086331 GKUSMRHGHMNHCO-ZDUSSCGKSA-N 402.447 2.269 0 40 HEAB COc1ccc(CCNC(=O)COC(=O)c2cncc(Br)c2)cc1OC 3245272 ZMHZWUUJCFIZNR-UHFFFAOYSA-N 423.263 2.377 0 40 HEAB C[C@@H](OC(=O)c1ccc2ncsc2c1)C(=O)N1CCN(C(=O)c2ccco2)CC1 3326249 OJJODJVBLCTMPC-CYBMUJFWSA-N 413.455 2.419 0 40 HEAB CC(C)CNS(=O)(=O)c1cc(C(=O)O[C@@H]2CCOC2=O)c(Cl)cc1Cl 3482069 JCXAMSPSFQNKKZ-GFCCVEGCSA-N 410.275 2.400 0 40 HEAB O=S(=O)(NCCc1csc(-c2cccnc2)n1)c1ccc2c(c1)OCCO2 4166910 UFYNXPGRHSIIDD-UHFFFAOYSA-N 403.485 2.497 0 40 HEAB COc1ccc(N2C(=O)NC(=O)[C@H](Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1 4602948 KDQGHJZBGQPPOD-HNNXBMFYSA-N 414.414 2.163 0 40 HEAB CN1C(=O)N(C)C(=O)C2(Cc3ccccc3N3CCN(c4ccccc4F)C[C@@H]32)C1=O 5347988 TZNGNMMHDOVKFP-LJQANCHMSA-N 422.460 2.114 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 5481108 IABSYWJWIJHHAI-ZFXLENRKSA-N 404.503 2.352 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N2c3ccccc3C[C@@H]2C(=O)NC)cc1 10255943 UGEZKYUEZSUOSC-LJQANCHMSA-N 415.515 2.035 0 40 HEAB Cc1nc2nc(N)nn2c(C)c1CCC(=O)N1CCN(c2cccc(Cl)c2)CC1 12562956 GYJRMJIUBWHALR-UHFFFAOYSA-N 413.913 2.258 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cccc(F)c3)CC2)cc1 12868338 QUNCBGNSAFGZBB-UHFFFAOYSA-N 412.508 2.266 0 40 HEAB COC(=O)[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C(C)C 12874445 ATCPIRNBZCFNKW-MRXNPFEDSA-N 416.927 2.442 0 40 HEAB COC(=O)Cn1/c(=N\C(=O)Cc2cccs2)sc2cc(S(C)(=O)=O)ccc21 13310606 BDOKZENLLOXAGQ-ISLYRVAYSA-N 424.525 2.011 0 40 HEAB CSCC[C@@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]12 16022253 KZZWSFLSIRDUQY-YYQBIWNASA-N 405.495 2.098 0 40 HEAB CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc4c(c3)N(C)C(=O)CO4)ccc21 19017807 ZIMOUVLZYLVZPI-UHFFFAOYSA-N 415.471 2.142 0 40 HEAB C[C@@H](C(=O)NCc1ccccc1F)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2 19080433 LPDZWIOVZCSMAP-WNSKOXEYSA-N 424.476 2.395 0 40 HEAB COc1ccc(Cc2nnc(NC(=O)[C@H]3CC(=O)N(C4CC4)C3)s2)cc1OC 19561271 QVUMPZWSFGEQMH-LBPRGKRZSA-N 402.476 2.096 0 40 HEAB COc1ccc(-c2cc([C@@H]3CCN(C(=O)CN4CCCC4=O)C3)nc(N(C)C)n2)cc1 19585106 AEELEMLVFSTLHR-QGZVFWFLSA-N 423.517 2.157 0 40 HEAB COCC(=O)NCc1cnc2cc(C)nn2c1C1CCN(Cc2cccnc2)CC1 19743678 KGMYKLUYUSOELN-UHFFFAOYSA-N 408.506 2.075 0 40 HEAB CCn1c(=O)oc2cc(S(=O)(=O)NCCc3ccc(OC)c(OC)c3)ccc21 19936736 FRDPRBNGMQTFOI-UHFFFAOYSA-N 406.460 2.153 0 40 HEAB CNS(=O)(=O)c1ccc(CCC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1 20024349 TUABRVGUMYDGCO-AWEZNQCLSA-N 406.504 2.422 0 40 HEAB CCOC(=O)C1=C(CN2CCN(CC)CC2)NC(=O)N[C@@H]1c1cc(C)ccc1C 20069293 RDHWUXZCBWELNX-HXUWFJFHSA-N 400.523 2.112 0 40 HEAB COc1cc2c(cc1OC)[C@@H](c1c(O)[nH]c(=O)n(-c3ccc(C)c(C)c3)c1=O)NCC2 20410510 BLJQLNMFTUTWAG-FQEVSTJZSA-N 423.469 2.101 0 40 HEAB biogenic NC(=O)c1ccccc1OCC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F 22240303 CKTPIAQEQGGPHP-HNNXBMFYSA-N 407.348 2.471 0 40 HEAB COC(=O)c1ccc(NC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1 22805327 JTFFVPXVQQJLTJ-UHFFFAOYSA-N 409.486 2.164 0 40 HEAB CCOc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1 23107357 FIHPGCONZDNRFL-LJQANCHMSA-N 415.465 2.353 0 40 HEAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1ccc2c(c1)OCCCO2 23818749 OZAUUSCPAOJUFC-JOCHJYFZSA-N 407.426 2.180 0 40 HEAB COc1cccc([C@@H](CNC(=O)Cn2c(=O)n(C)c3ccccc32)N2CCCC2)c1 27343118 LBQGCDQNNFLVGA-OAQYLSRUSA-N 408.502 2.302 0 40 HEAB CCCn1c(N2CCN(C(=O)c3ccco3)CC2)nc2cc3c(cc2c1=O)OCCO3 28555921 OJDRYOPZGDXHJK-UHFFFAOYSA-N 424.457 2.133 0 40 HEAB O=C(CN1CCOCC1)N1CCN(C(=O)c2cccc3c4c([nH]c23)CCCCC4)CC1 30584583 RCSSPPATCUMPIN-UHFFFAOYSA-N 424.545 2.053 0 40 HEAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 32116904 SRVRPHAOSXXCGY-ZQAYVECASA-N 421.405 2.105 0 40 HEAB CCn1c(=O)c2ccccc2n2c(CSc3nc4nc(C)cc(C)n4n3)nnc12 32856086 LZDJDGOXVCWOGY-UHFFFAOYSA-N 406.475 2.411 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@H]2C)cc1C 32911084 IFPABEZEEPNRMU-KYJSFNMBSA-N 410.536 2.208 0 40 HEAB COc1ccccc1/C=C/C=c1/sc2nc(=O)c(Cc3ccc(F)cc3)nn2c1=O 33531004 WJUZOWIDSCDBOY-LKIKGXGASA-N 421.453 2.463 0 40 HEAB CC1CCC(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1 35399953 CBRWAVNNZNURLC-UHFFFAOYSA-N 420.000 2.403 0 40 HEAB Cc1cc(NC(=O)CSc2nc(=O)n(C[C@@H]3CCCO3)c3c2CCCC3)on1 36685782 SBGOABQJCLYINU-ZDUSSCGKSA-N 404.492 2.328 0 40 HEAB CCOC(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1 40059798 OBNVWWQCIDFMKV-OAHLLOKOSA-N 409.508 2.278 0 40 HEAB COC(=O)c1cnc(Cl)c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 40118784 WCHRDIKMVBFFSC-UHFFFAOYSA-N 409.895 2.028 0 40 HEAB COc1ccc(C(=O)N(C)c2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1 55750718 LQIHDMOFZUZVOP-UHFFFAOYSA-N 408.451 2.132 0 40 HEAB CN(C)Cc1ccc(C(=O)N2CCC(c3cc4nc(N(C)C)ncc4c(O)n3)CC2)o1 72341516 MUBLWZDHJVGUFL-UHFFFAOYSA-N 424.505 2.471 0 40 HEAB Cc1cc(C(=O)N[C@@H](C)C(=O)N2CCS(=O)(=O)CC2)sc1-c1ccc(F)cc1 78721624 LBWQVJRPYCSIJC-ZDUSSCGKSA-N 424.519 2.238 0 40 HEAB C[C@H](CS(C)(=O)=O)N(C)Cc1csc(-c2ccc(S(C)(=O)=O)cc2)n1 95958414 NWWFGPMYLSSJTH-GFCCVEGCSA-N 402.563 2.079 0 40 HEAB Nc1c(Cl)cc(S(=O)(=O)N2CCC[C@H](n3cc(C(=O)O)cn3)C2)cc1Cl 97165187 NXGYPLZZTANLMU-JTQLQIEISA-N 419.290 2.496 0 40 HEAB CN1CCCN(C(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c2nc3ccccc3nc21 103559271 AOKGBIJIKOUFSX-HOTGVXAUSA-N 421.501 2.368 0 40 HEAB COC(=O)c1cn(C(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)c2ccccc12 222617996 VTKKNOOJBHXPHP-GOSISDBHSA-N 414.439 2.295 0 40 HEAB CCOc1ccc(N(CC(=O)NCCOCc2ccccc2)S(C)(=O)=O)cc1 223652624 WQADZPZAEQCRTH-UHFFFAOYSA-N 406.504 2.184 0 40 HEAB CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@H](O)[C@H](O)CC(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@@H]3[C@H]1C 253389917 PLGNVFSTPJUFKJ-RILRYJJOSA-N 419.562 2.128 0 40 HEAB biogenic,in-vitro Cc1cccc(CN2CC[C@@]3(CCn4c3nn(Cc3cccs3)c(=O)c4=O)C2)c1 306131184 JYHGPNXXILFMOC-JOCHJYFZSA-N 408.527 2.371 0 40 HEAB O=C(O)CN1C(=O)N/C(=C/c2cn(Cc3cccc(C(=O)O)c3)c3ccccc23)C1=O 408594587 UDYWUFDPHBQIDO-RQZCQDPDSA-N 419.393 2.365 0 40 HEAB COc1ccc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 408703348 FJZKWLMGCHVJPX-CYBMUJFWSA-N 406.460 2.260 0 40 HEAB COC(=O)Nc1ccc(S(=O)(=O)NCCn2cc(-c3cccnc3)cn2)cc1 585148416 MCBKTCWAEVIJJC-UHFFFAOYSA-N 401.448 2.102 0 40 HEAB COCC(=O)N1CCN(C2CCCCC2)C[C@@](O)(COc2ccc(F)c(F)c2)C1 585284134 VDVDHLAKKFALJW-NRFANRHFSA-N 412.477 2.198 0 40 HEAB O=C(NC1(c2nn[nH]n2)CCCC1)c1cccc(NC(=O)[C@H]2Cc3ccccc3O2)c1 605531618 BHMROMVDEWSDRZ-GOSISDBHSA-N 418.457 2.341 0 40 HEAB COC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(CC(F)(F)F)CC2)cc1 780884330 STTAPYOYXJGDOV-UHFFFAOYSA-N 409.430 2.418 0 40 HEAB COC1(CC(=O)N2CCc3nc(C(=O)NCc4cccs4)n(C)c3CC2)CCC1 1565555891 RQDUWVBDILLBEY-UHFFFAOYSA-N 416.547 2.298 0 40 HEAB Cc1ccc(-c2ccc(=O)n([C@H](C)C(=O)N3CCN(CC(F)(F)F)CC3)n2)cc1 1848561177 PZKJYTBJEIELAZ-OAHLLOKOSA-N 408.424 2.486 0 40 HEAB CC(C)c1nc(S(=O)(=O)N2C[C@@H]3CCC[C@]3(COc3ncc(F)cn3)C2)cn1C 1888879189 IZJAPFRAVNRPFR-IFXJQAMLSA-N 423.514 2.342 0 40 HEAB COc1ccc(O)c(C(=O)c2cnn(C(=S)NCc3ccc4c(c3)OCO4)c2)c1 2624946 NDOYVKAFAGRSBB-UHFFFAOYSA-N 411.439 2.480 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O 3412483 QXEYRKSMSVSGRK-PSLXWICFSA-N 421.453 2.203 0 40 HEAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCCCn3ccnc3)cc2)C1 3432385 WGGOVHOLYQXTNQ-IRXDYDNUSA-N 404.536 2.370 0 40 HEAB O=C(O)[C@H]1CCCN1C(=O)CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O 4090519 PNARHJLMOIEDMU-MSOLQXFVSA-N 413.474 2.012 0 40 HEAB biogenic Cc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](C)c3nnnn3Cc3ccco3)cc2c1 4850426 LCDRZRWWYZLBIL-MRXNPFEDSA-N 422.489 2.410 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(N2CCCC2=O)cc1 6602671 FVZNPSPZBFNMLB-UHFFFAOYSA-N 417.487 2.325 0 40 HEAB COC(=O)c1ccccc1NC(=O)COC(=O)c1sc2nc(C)[nH]c(=O)c2c1C 6608466 RBSLOQGSVIJPFC-UHFFFAOYSA-N 415.427 2.184 0 40 HEAB C[C@@H](SCC(=O)Nc1ccc(F)cc1)C(=O)Nc1cccc(S(N)(=O)=O)c1 6947623 BJSQUBIUNJNDPQ-LLVKDONJSA-N 411.480 2.172 0 40 HEAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)cc1 7270938 PIWJUXMRSKEMGZ-ZIAGYGMSSA-N 408.549 2.220 0 40 HEAB O=C(COC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1)Nc1cccnc1Cl 8036714 AUFQYBWRDHXRFB-OAHLLOKOSA-N 401.850 2.308 0 40 HEAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(C=O)CC2)ccc1Cl 10112078 KJRIJHQMDUZAJR-UHFFFAOYSA-N 421.906 2.363 0 40 HEAB Cc1cc(C)c2c(CC(=O)N(CCN(C)C)[C@H]3CCS(=O)(=O)C3)c(C)[nH]c2c1 12360888 UXPAORUGJWXUSY-KRWDZBQOSA-N 405.564 2.213 0 40 HEAB Cc1nc(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cs1 12685455 LSHXNZYJQUZRAG-UHFFFAOYSA-N 409.533 2.119 0 40 HEAB CC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 12748069 ZIXYCKDRNUOMCQ-UHFFFAOYSA-N 418.471 2.358 0 40 HEAB CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1ccc(Br)cc1 13693073 SVWNAHJLXUPRJU-CYBMUJFWSA-N 422.231 2.152 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)cc1 14093123 LLTFHGXBNRSLFV-UHFFFAOYSA-N 410.499 2.327 0 40 HEAB CNC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H](C)N(c3ccc(Cl)cc3)C2=O)cc1 14162040 RXWFDHRYXSSSNR-GFCCVEGCSA-N 414.849 2.495 0 40 HEAB Cc1ccc([C@](O)(CC(=O)N[C@@H](C)c2cccc(S(N)(=O)=O)c2)C(F)(F)F)o1 14241813 DHCFDHCQFRFPNS-MEDUHNTESA-N 420.409 2.253 0 40 HEAB CC(C)N1CCc2nc3cc(C(=O)N4CCCC[C@H]4CCO)ccc3c(=O)n2CC1 19448603 PRRXDRCZLBNZDZ-SFHVURJKSA-N 412.534 2.040 0 40 HEAB CCCC(=O)N1CCc2nc([C@H]3CCCN(Cc4cnn(CC)c4)C3)[nH]c(=O)c2C1 19501603 FOBIOOBIKIRSPW-KRWDZBQOSA-N 412.538 2.051 0 40 HEAB CNC(=O)c1ccc(-c2ccc([C@H]3CN(c4cc(C)nc(C)n4)CCO3)nc2)cn1 19693533 OZWNRHCEMNDVFN-HXUWFJFHSA-N 404.474 2.488 0 40 HEAB COc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1OC 19930804 AVEMXYADCSVLSX-UHFFFAOYSA-N 418.515 2.394 0 40 HEAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1 20245824 FTFUFHNJJGJNFR-UHFFFAOYSA-N 418.519 2.321 0 40 HEAB COc1ccccc1N(CC(=O)N[C@@H](C)COc1ccccc1C)S(C)(=O)=O 22362664 VYMJWRRUJUSDLZ-INIZCTEOSA-N 406.504 2.353 0 40 HEAB Cc1ccc(C)c(NC(=O)[C@H](C)N2CCN(Cc3cc(=O)n4ccccc4n3)CC2)c1 22916988 PWYGEFQDXNPLIJ-IBGZPJMESA-N 419.529 2.456 0 40 HEAB Cc1ccc(Cn2c(=O)c3ccc(C(=O)NCC(C)C)cc3n3c(=O)n(C)nc23)cc1 23126232 GMIVXWKBYPXOLY-UHFFFAOYSA-N 419.485 2.090 0 40 HEAB Cc1ccc(CNC(=O)C(=O)N[C@H](C)[C@@H](c2cccs2)N2CCOCC2)cc1 23180771 IJRQGJOTYOVKQH-APWZRJJASA-N 401.532 2.251 0 40 HEAB CCOc1ccc(OCC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)cc1 23752291 KWUKABAUXWVQGP-QFIPXVFZSA-N 411.458 2.439 0 40 HEAB Cn1cnnc1SCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 24278742 YVQGVDGLYVHQFL-UHFFFAOYSA-N 420.848 2.323 0 40 HEAB CC(C)CNC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccccc1 24911593 GBDYSPRKZPNGHC-UHFFFAOYSA-N 403.504 2.332 0 40 HEAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@@H](C)Oc1ccc(OC)cc1 27059421 JTDGBNJHAGXRSU-OAHLLOKOSA-N 411.458 2.374 0 40 HEAB O=C(CNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)NCc1ccccc1Cl 32102027 NVUJEHRLQREXEC-AWEZNQCLSA-N 403.841 2.265 0 40 HEAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(S(=O)(=O)N1CCOCC1)CC2 32900009 XOOVUNRSQBTOMY-OAQYLSRUSA-N 418.515 2.228 0 40 HEAB CC(=O)N1CCC(N2CCC[C@H]2c2nc(-c3ccc(-n4ccnc4)nc3)no2)CC1 35425717 LXPVOMJWFHEDLJ-SFHVURJKSA-N 407.478 2.465 0 40 HEAB biogenic,in-vitro C[C@@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN(S(=O)(=O)c2cccs2)CC1 36056121 UZGUVRLFLBFNBE-LBPRGKRZSA-N 415.487 2.360 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1cccc2ncccc12 36056152 GLSIYCNKIGAWOE-UHFFFAOYSA-N 416.528 2.241 0 40 HEAB COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCCNC2)[C@H]1c1cccc([N+](=O)[O-])c1 39633516 DKQAXNFZGYGGHH-LPHOPBHVSA-N 415.446 2.298 0 40 HEAB Cc1oc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc1S(=O)(=O)N1CCCC1 42381394 JNKJSDFJZZPIBL-GOSISDBHSA-N 417.531 2.377 0 40 HEAB Cc1cc(S(N)(=O)=O)cc(NC(=O)CN2CCC[C@@H]2c2ccc(O)cc2)c1C 48290717 PLDMEPMOQVQTIJ-LJQANCHMSA-N 403.504 2.432 0 40 HEAB O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCC1)c1cccc(Oc2ccccc2)c1 58217530 FUIVQIKDECMHLM-UXHICEINSA-N 400.500 2.470 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 77291714 BWCPGWRDUCWIIR-PDGAMHHOSA-N 406.519 2.432 0 40 HEAB in-vitro COC(=O)CN(CCC(F)(F)F)C(=O)c1sc2nc3n(c(=O)c2c1C)CCC3 79056850 IHVWFTXHKJJWOT-UHFFFAOYSA-N 417.409 2.280 0 40 HEAB COCCCNC(=O)CN1CCN(Cc2cnoc2-c2ccc(Cl)s2)CC1 89410290 WPPMTVIFJOOZOB-UHFFFAOYSA-N 412.943 2.327 0 40 HEAB CN1CCN(C(=O)c2ncn3c(C4CCN(Cc5ccccc5)CC4)ccnc23)CC1 96155686 VQDGTNVMTFNTCU-UHFFFAOYSA-N 418.545 2.497 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)NCCCc2cccc(OC)c2)Oc2ccccc21 218789167 LJMGQHZXTARYMM-FQEVSTJZSA-N 418.515 2.361 0 40 HEAB COc1ccc(CCNC(=O)CCCN(C)S(=O)(=O)c2ccccc2)cc1OC 219711976 BDDCKYCDLCWADD-UHFFFAOYSA-N 420.531 2.463 0 40 HEAB CCCSc1nnc(NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)s1 222807151 YFZCNYAXOHYEQK-UHFFFAOYSA-N 416.550 2.454 0 40 HEAB CC(=O)N1CCc2cc(S(=O)(=O)NCc3nc(-c4cccc(C)c4)no3)ccc21 223913377 MRKCINXTIPLFCK-UHFFFAOYSA-N 412.471 2.433 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)NCCCNc2ccnc3cc(Cl)ccc23)CC1 226076096 KEQVJCSEATWMAQ-UHFFFAOYSA-N 424.954 2.478 0 40 HEAB Cc1ccc2c(c1)C(=O)C[C@]1(CCC(=O)N([C@@H](C)C(=O)NC[C@H]3CCCO3)CC1)O2 248331125 GTZFMRUGBFMQEJ-YGKZAACZSA-N 414.502 2.395 0 40 HEAB O=C(N[C@@H]1CCS(=O)(=O)C1)C1(Cc2cccc(-c3ccncc3)c2)CCOCC1 257307626 SZNQSXMYPTVEJY-HXUWFJFHSA-N 414.527 2.391 0 40 HEAB COC(C)(C)C(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N2CCOCC2)CC1 257315389 VBCSACKXLYFPRV-TXTKFYIRSA-N 404.551 2.101 0 40 HEAB O=C(C1CC1)N1C[C@@H](c2cccnc2)[C@@]2(C1)OCCN(Cc1ccc(F)cc1)C2=O 306135019 OFBAOVUGJQTDCN-NZQKXSOJSA-N 409.461 2.354 0 40 HEAB O=c1c2c(nc3n1CC1(CCN(C4CCC4)CC1)C3)CCN(Cc1cccnc1)C2 306140080 UJKFUDFFMQGCSD-UHFFFAOYSA-N 405.546 2.387 0 40 HEAB Cc1ccccc1C(=O)NCc1nnc(SCC(=O)NCc2ccccc2)n1C 409059009 QIXDWQWLTKSTGC-UHFFFAOYSA-N 409.515 2.462 0 40 HEAB CC(=O)NC[C@H]1CCn2ncc(C(=O)NCc3cc(C)ccc3OC(F)F)c2C1 504207368 HVJLVIOYSCUMAS-AWEZNQCLSA-N 406.433 2.421 0 40 HEAB O=c1onc(-c2ccccc2)n1C[C@H](O)CN1Cc2cnn(-c3ccccc3)c2C1 559479733 JLWPFBBAYKBIAU-LJQANCHMSA-N 403.442 2.066 0 40 HEAB Cc1ccc(Cl)cc1S(=O)(=O)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 575424888 BYXLUZPPTOEKMH-CABCVRRESA-N 407.941 2.005 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N(CCCCCC(=O)O)[C@@H]2CCS(=O)(=O)C2)c1 575426224 OWRAZBGIUHMWMI-MRXNPFEDSA-N 417.549 2.126 0 40 HEAB O=C(Cc1ccc(Cl)cc1)N1CC[C@H](O)[C@@](O)(CNCc2ccc(F)cc2)C1 585285007 NAHNWBLPLVQPGG-PZJWPPBQSA-N 406.885 2.136 0 40 HEAB Cc1ccc2c(c1)C(=O)O[C@@](C)(C(=O)N[C@H]1CCCN(c3nc(C)cc(O)n3)C1)C2 1645357534 WGUBLRITGJLPNG-KSFYIVLOSA-N 410.474 2.056 0 40 HEAB COc1ccc(-n2nnnc2SCC(=O)Nc2ccc(N(C)C)cc2)cc1OC 932368 UWUQFWNKOZKZBN-UHFFFAOYSA-N 414.491 2.476 0 40 HEAB Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1C[C@@H]1CCCO1 2662244 RLNSEXDMJLMZQF-HNNXBMFYSA-N 402.472 2.311 0 40 HEAB CCN1C(=O)c2cccc3c(S(=O)(=O)N[C@@H](CCSC)C(=O)O)ccc1c23 2889414 ADCYAGYTUYVKHI-ZDUSSCGKSA-N 408.501 2.305 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1 3247441 PUAYHLGRRFWSHR-IBGZPJMESA-N 416.499 2.010 0 40 HEAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)NC1CCCCC1 3317235 WTZNEOXFWQZUGX-UHFFFAOYSA-N 408.520 2.467 0 40 HEAB Cc1ccc(C(=O)O)cc1NC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12 4029261 GUFRKYXKZARZPK-SUKQMUEJSA-N 407.419 2.028 0 40 HEAB biogenic CCC1CCC2(CC1)NC(=O)N(CC(=O)NCc1ccc(OC)c(OC)c1)C2=O 4308056 ZHFOIOMJHNFASY-UHFFFAOYSA-N 403.479 2.211 0 40 HEAB COc1ccccc1CCNC(=O)c1nc(CS(=O)(=O)c2ccccc2)no1 4743019 ABGKLPFHPHVLTQ-UHFFFAOYSA-N 401.444 2.025 0 40 HEAB CCOC(=O)[C@@H](NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)[C@H](C)O 4771022 RKCCPANIHQFLIY-KZXBMHGKSA-N 414.433 2.025 0 40 HEAB Cc1ccc(N2C(=O)N(CC(=O)c3ccc(S(C)(=O)=O)cc3)C(=O)[C@@H]2C)cc1 6653659 CZDKRYQQQDLUQH-AWEZNQCLSA-N 400.456 2.439 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccccc1Br 7249224 FKKNWRQJBIEGQM-UHFFFAOYSA-N 402.270 2.313 0 40 HEAB C[C@@H](NC(=O)Cn1c(=O)c(F)cn([C@H]2CCCO2)c1=O)c1ccc2ccccc2c1 8313684 YOGCXDMIAFOWBE-JLTOFOAXSA-N 411.433 2.489 0 40 HEAB CCOCCCNC(=O)c1ccc(OC)c(S(=O)(=O)NCc2ccccc2)c1 8476233 DJZPCAIGDKEXHP-UHFFFAOYSA-N 406.504 2.330 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 8647537 HPHPOPWSXUAJHT-CYBMUJFWSA-N 423.425 2.202 0 40 HEAB COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4ccccc4N4CCSC[C@@H]43)C2=O)cc1 8694624 OENKZWQKYICDPR-GCJKJVERSA-N 423.494 2.443 0 40 HEAB CCN1CCOc2ccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)cc2C1=O 9828197 OCBJUONXCPWVJV-UHFFFAOYSA-N 406.460 2.359 0 40 HEAB CC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)CC1 12520923 LVIMXTNGQXBMQK-UHFFFAOYSA-N 401.488 2.100 0 40 HEAB CCOc1ccc(NCC(=O)NC(=O)Nc2ccccc2)cc1S(=O)(=O)N(C)C 12526893 OJGTUYASXHTUHY-UHFFFAOYSA-N 420.491 2.096 0 40 HEAB Cc1c(O)nc(C(Br)(Br)Br)nc1C(=O)O 17108022 KTWXXZCZIONIIK-UHFFFAOYSA-N 404.840 2.484 0 40 HEAB Cc1cccc(OCCCN2CCN(S(=O)(=O)c3cnn(C)c3C)CC2)c1C 19235728 JYQLHNUJNWNAFM-UHFFFAOYSA-N 406.552 2.121 0 40 HEAB CC1(C)C(=O)NCCN1C(=O)CCC(=O)Nc1nc(-c2ccccc2F)cs1 19460352 RJNCYCCIXRYPQR-UHFFFAOYSA-N 404.467 2.405 0 40 HEAB CN1CCN(C(=O)Cn2cccc(C(=O)NC3CCCC3)c2=O)[C@@H](c2ccccc2)C1 19746287 ZYFYDMZTWPEAFN-OAQYLSRUSA-N 422.529 2.036 0 40 HEAB CC(C)Cn1c(CN2CCOCC2)nnc1S[C@H](C)C(=O)Nc1nccs1 19991416 OPGXBIZJCBBUJS-CYBMUJFWSA-N 410.569 2.342 0 40 HEAB CC[C@@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1 20105672 XCRKXUNSQMLVFE-QGZVFWFLSA-N 404.488 2.491 0 40 HEAB CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cc(-n3cnnn3)ccc2Cl)c1 20427194 FBLAWPGQEOYRCC-UHFFFAOYSA-N 407.839 2.067 0 40 HEAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)NCc2ccc(F)cc2)CC1 20810284 HKUWFLGYVZLYSA-UHFFFAOYSA-N 412.509 2.315 0 40 HEAB Nc1nc(CN2CCN(CC(=O)Nc3ccc4c(c3)CCC4)CC2)nc2ccccc12 22814787 VOTYFPPVBRTILA-UHFFFAOYSA-N 416.529 2.457 0 40 HEAB Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCNC(=O)C3)c2)c1 28630522 ACEFFXLBGCXQFS-UHFFFAOYSA-N 407.879 2.021 0 40 HEAB O=C(Nn1cnc2ccccc21)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1 31103126 JQQZMERCDPXOOR-UHFFFAOYSA-N 417.466 2.282 0 40 HEAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1sc3c(c1C(N)=O)CCCC3)C2=O 31635896 FKAZMDFIUSIDHG-BIBXISHDSA-N 418.519 2.165 0 40 HEAB COc1cc(C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)ccc1OCC(=O)N1CCOCC1 34867715 WUSPYDMGPHPJMD-LZLYRXPVSA-N 404.507 2.487 0 40 HEAB COc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)C1CCN(C(=O)NC2CC2)CC1 40106439 RKWWGFCTAQPLEI-AWEZNQCLSA-N 403.479 2.458 0 40 HEAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1CN1CCOCC1 55816338 YCKYAYOZJGDQAX-UHFFFAOYSA-N 414.506 2.102 0 40 HEAB COc1ccc(NC(=O)C(=O)N[C@@H](c2ccccc2OC)c2nccn2C)c(OC)c1 58130178 FDNHCMNBUZCRIJ-IBGZPJMESA-N 424.457 2.290 0 40 HEAB C[C@H](Oc1ccc(F)cc1Br)C(=O)N(C)C1CCS(=O)(=O)CC1 72307887 OTBUSKYXJJVMIA-JTQLQIEISA-N 408.289 2.391 0 40 HEAB CN(C(=O)c1ccc(Br)o1)c1ccccc1C(=O)NC[C@H]1COCCO1 83869709 YLSMRSNIBNMGCA-LBPRGKRZSA-N 423.263 2.464 0 40 HEAB O=C1[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1cccc(Cn2cc(Br)cn2)c1 102630070 JGCZEPGZXAWPFL-FPCVCCKLSA-N 402.248 2.361 0 40 HEAB CC1(C)Cc2cccc(OCC(=O)N[C@@H]3C[C@H]4C(=O)Nc5ccccc5N4C3)c2O1 225628036 NHZGWNYPOYQRPD-QAPCUYQASA-N 407.470 2.495 0 40 HEAB O=C(c1cc(-c2ccccc2)n[nH]1)N1CCC[C@]2(CC1)Cc1c(O)nc(O)nc1O2 257315696 VCLJTZJITBMCDU-NRFANRHFSA-N 407.430 2.278 0 40 HEAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCN(C)c1ccccc1 260746403 WXOOQQJXHUQVGF-INIZCTEOSA-N 405.520 2.102 0 40 HEAB CC(C)(C)c1cc(NS(=O)(=O)c2cccc3c2OCO3)n(-c2ncccn2)n1 509226179 VBULFSJHACBGFP-UHFFFAOYSA-N 401.448 2.489 0 40 HEAB Cc1ccc([C@H](NC(=O)C(=O)N2CCc3ccnc(O)c3C2)c2ccccn2)cc1 516675407 HXBWRRBJFWTKLT-FQEVSTJZSA-N 402.454 2.281 0 40 HEAB COCCNC(=O)C1CCN(C(=O)Cc2csc(Cc3ccccc3)n2)CC1 642293355 PLEUIXDMQPNDJO-UHFFFAOYSA-N 401.532 2.278 0 40 HEAB Cc1cnc(Nc2cccc([C@H]3CN(S(=O)(=O)c4cn(C)cn4)CCO3)n2)s1 643550688 MSCGCTFSHAZBKU-CQSZACIVSA-N 420.520 2.086 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)NC[C@H](O)c2ccc(-c3cccs3)cc2)CC1 1775977243 HOVMGYSYXGNQTG-KRWDZBQOSA-N 408.545 2.236 0 40 HEAB Cc1cnc(N(C)[C@@H]2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)nc1 1889250148 YVZKOZQOSDWRRI-CYBMUJFWSA-N 404.521 2.079 0 40 HEAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 800470 GOEAWACVHBCDAX-UHFFFAOYSA-N 418.471 2.275 0 40 HEAB Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1S(=O)(=O)N1CCCCC1 3621969 IBGVDUOHCHWUNW-UHFFFAOYSA-N 420.487 2.236 0 40 HEAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccccc3)n2)o1 4161202 RTHLFWRLKJZWNM-UHFFFAOYSA-N 408.462 2.334 0 40 HEAB Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2snc(C(N)=O)c2N)cc1 4185341 MYMUSJMVXVDQON-UHFFFAOYSA-N 415.519 2.228 0 40 HEAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c1CCC2 5055689 WCSDCCOTGKFRNT-UHFFFAOYSA-N 407.517 2.099 0 40 HEAB COc1cccc(CNC(=O)c2nnn(CC(=O)Nc3cc(C)ccc3C)c2N)c1 6999548 NDFGVILRKJFZNW-UHFFFAOYSA-N 408.462 2.054 0 40 HEAB CCOc1cc2c(cc1CNS(=O)(=O)c1ccc3[nH]c(=O)[nH]c3c1)O[C@@H](C)C2 8058673 AOMCVYQSDQEXOM-NSHDSACASA-N 403.460 2.057 0 40 HEAB Cc1ccc(C)c(-n2ccnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)c1 8136388 DFQAQFPWURHZHK-UHFFFAOYSA-N 411.487 2.231 0 40 HEAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccccc1N1CCOCC1 8706951 TXIAXNLEWXNBLO-UHFFFAOYSA-N 422.485 2.019 0 40 HEAB COc1ccc(NCCCn2c(C)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1Cl 8992939 SHQGDFOTRUJFNT-UHFFFAOYSA-N 416.869 2.149 0 40 HEAB O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)OCC(=O)N1CCCCCC1 9691213 LTZWJWSZFPXUKG-UHFFFAOYSA-N 418.515 2.454 0 40 HEAB COc1ccc(S(=O)(=O)CC(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1 10219412 NIXOVWVSIPGISZ-UHFFFAOYSA-N 420.468 2.489 0 40 HEAB Cc1nc2c(c(SCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)n1)CCC2 12017059 BSNDCVUYJPEYBV-UHFFFAOYSA-N 406.533 2.255 0 40 HEAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)N3CCSCC3)cs2)cc1 12324136 PMJVLHCKAPDDLF-UHFFFAOYSA-N 413.546 2.070 0 40 HEAB CC1(C)Cn2c(nc(=O)c3c2NC(=O)[C@@]3(NC(=O)c2ccccc2)C(F)(F)F)S1 12402478 RGHSZXRELJESGO-QGZVFWFLSA-N 424.404 2.267 0 40 HEAB O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 12981977 OVFTZJFMXDDAOI-CHWSQXEVSA-N 419.363 2.176 0 40 HEAB Cc1cccc(CCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 13668419 BLIOFWCGLLJKCE-UHFFFAOYSA-N 418.515 2.281 0 40 HEAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)NCC(=O)NC(C)C)C2)c2ccccc12 17810269 CYCHKKLZOCAJSV-MRXNPFEDSA-N 411.502 2.341 0 40 HEAB Cc1nccn1C[C@H](C)C(=O)N1CCC(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1 19287666 UXUOBXFWQJXQGD-AWEZNQCLSA-N 410.474 2.280 0 40 HEAB COCCNC(=O)[C@@H]1CN(CC2=CCCCC2)C[C@H]1c1ccnc(N2CCCC2)n1 19593505 XVGBGLHUYKHTGY-WOJBJXKFSA-N 413.566 2.355 0 40 HEAB CC(C)(CN1CCCCC1)NC(=O)c1cc(C2CC2)n([C@@H]2CCS(=O)(=O)C2)n1 19661880 YEKNQJCUGQVOBA-MRXNPFEDSA-N 408.568 2.114 0 40 HEAB CS(=O)(=O)N1C[C@H](C(=O)Nc2n[nH]c(CC3CCCCC3)n2)Oc2ccccc21 19666083 BCNPJIVOLVKYMF-MRXNPFEDSA-N 419.507 2.093 0 40 HEAB O=C(CCC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)Nc1nccs1 20727901 VNTFLTLCUCILCB-UHFFFAOYSA-N 411.487 2.328 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2c[nH]c3ccccc23)cc1C 20822819 PIUBJTMBAZTPIM-UHFFFAOYSA-N 400.456 2.489 0 40 HEAB COc1ccc(OC[C@H](C)NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)cc1 22432223 JXOLOUFUTFMSPQ-INIZCTEOSA-N 406.504 2.353 0 40 HEAB O=C(OCc1nnsc1Cl)C1CCN(S(=O)(=O)c2ccccc2)CC1 23277781 URGGODZSKKBULV-UHFFFAOYSA-N 401.897 2.336 0 40 HEAB COc1ccccc1CN1C[C@H](C(=O)Nc2ccc(Cn3cncn3)cc2)CC1=O 32095477 JTUAQXQLQLXVFL-GOSISDBHSA-N 405.458 2.322 0 40 HEAB CCOC(=O)[C@@H]1CCCN(C(=O)c2cc(S(=O)(=O)NC(C)C)ccc2Cl)C1 33028085 LVESWDUWBXEPTO-CYBMUJFWSA-N 416.927 2.442 0 40 HEAB CN1CCN(S(=O)(=O)c2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1 36022311 DTEOSLMEBPKRRT-UHFFFAOYSA-N 417.575 2.321 0 40 HEAB COc1ccc(CCNC(=O)CSc2nc3cc(C)[nH]c3c(=O)[nH]2)cc1OC 57520793 ZXINFOOEOSPROK-UHFFFAOYSA-N 402.476 2.028 0 40 HEAB O=c1c2cnc(NCc3ccc4c(c3)OCO4)nc2nc(O)n1-c1ccc(F)cc1 67263667 GKQJJJCEHXMFOK-UHFFFAOYSA-N 407.361 2.361 0 40 HEAB Cc1c(C(=O)Nc2ccc(F)c(F)c2)nnn1CC(=O)Nc1ccc2c(c1)OCO2 67322858 CGFOJMREIOZDQK-UHFFFAOYSA-N 415.356 2.484 0 40 HEAB Cc1cccc(NC(=O)c2cnn(-c3ccc(=O)[nH]n3)c2C)c1C(=O)N1CCCC1 69660647 ASNYNHFELLPTID-UHFFFAOYSA-N 406.446 2.061 0 40 HEAB COc1ccc(-c2nnc3nn(CC(C)=O)c(=O)n3c2-c2ccc(OC)cc2)cc1 72339931 DCPDRJQWZAEFSD-UHFFFAOYSA-N 405.414 2.226 0 40 HEAB Cc1noc(C)c1CCNC(=O)C(=O)Nc1ccc(OCCN(C)C)c(Cl)c1 89529230 HZUWOOJPUUCPIW-UHFFFAOYSA-N 408.886 2.183 0 40 HEAB Nc1cccn(CC(=O)OCC(=O)N2c3ccccc3CCc3ccccc32)c1=O 89865448 XSWJUXIYTHTFRX-UHFFFAOYSA-N 403.438 2.437 0 40 HEAB COC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(=O)NC3CC3)cc2)cc1 96103590 UNVWGCPRJYIJFJ-UHFFFAOYSA-N 403.460 2.487 0 40 HEAB CCOC(=O)N1CCc2nn(CC(=O)Nc3cc(Cl)ccc3C)c(=O)cc2C1 96105701 QSIPULGMSFAAAZ-UHFFFAOYSA-N 404.854 2.358 0 40 HEAB COc1ccc(C2(C(=O)NCCn3cnc4ccccc4c3=O)CCOCC2)cc1 96114720 BBGTVTPHBMVQKP-UHFFFAOYSA-N 407.470 2.270 0 40 HEAB biogenic COCCN1CC2(CCN(C(=O)CC(C)C)CC2)COc2ccccc2S1(=O)=O 96145168 DVQPQWXYTWKCEO-UHFFFAOYSA-N 424.563 2.371 0 40 HEAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)c2)CC1 169293530 UKUMXDSLARUORL-GUXCAODWSA-N 421.563 2.094 0 40 HEAB CCOc1ccc(N(CC(=O)N(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 197840855 RHSGHJFLWOKEMT-UHFFFAOYSA-N 422.503 2.386 0 40 HEAB CC[C@H](NC(=O)CCN1C(=O)c2ccccc2S1(=O)=O)c1ccc(OC)cc1 219669229 KMTJGAOYPHXICZ-KRWDZBQOSA-N 402.472 2.497 0 40 HEAB COc1ccc(N([C@@H](C)C(=O)N2CCc3ccccc3C2)S(C)(=O)=O)cc1OC 220228945 AGOLNFAJZWXJPM-HNNXBMFYSA-N 418.515 2.443 0 40 HEAB Cc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1N(C)S(=O)(=O)c1ccccc1 224293942 NIRKZYQMQCCZEU-UHFFFAOYSA-N 415.515 2.158 0 40 HEAB COCCN1CC[C@]2(CN(Cc3nccs3)C[C@H]2c2cn(C(C)C)cn2)C1=O 306128328 GXJPQWJAFYEERE-OXJNMPFZSA-N 403.552 2.385 0 40 HEAB C[C@@H]1CN(c2ncc3c(n2)[C@]2(CCN(Cc4ccc(O)cc4)C2)COC3)C[C@@H](C)O1 306142212 WTMGLZOOEZPVDL-QZMQVMSPSA-N 410.518 2.470 0 40 HEAB C[C@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408654801 GVXVIESKTNHPCJ-BTDZUBADSA-N 404.850 2.241 0 40 HEAB CC(C)n1cnnc1C1CCN(C(=O)c2sccc2S(=O)(=O)N(C)C)CC1 518422825 YYLDBLFFESMVGC-UHFFFAOYSA-N 411.553 2.191 0 40 HEAB C[C@@]1(NCCNS(=O)(=O)c2ccc(C3CCCCC3)cc2)CCS(=O)(=O)C1 575423128 OHEXZQCDRYEEMI-LJQANCHMSA-N 414.593 2.179 0 40 HEAB COc1nc(CNS(=O)(=O)c2ccc3c(c2)CCCC3)nc(N2CCCCC2)n1 575607769 QHZKMOCCTJPVJT-UHFFFAOYSA-N 417.535 2.228 0 40 HEAB Cc1nnc2ccc(N3CCCN(c4ccc5nc(C(C)(C)C)cn5n4)CC3)nn12 2087051402 WJHATTJQKOLVFH-UHFFFAOYSA-N 405.510 2.490 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2nn(C)c(C)c2Br)c1 685878 YVBDYJKRESKXRK-UHFFFAOYSA-N 410.224 2.317 0 40 HEAB COc1ccc(CNC(=O)Cn2nc(-c3ccc4c(c3)OCCO4)ccc2=O)cc1 4355088 DAXBFPAGLAEIMA-UHFFFAOYSA-N 407.426 2.007 0 40 HEAB COC(=O)CC[C@@H](NC(=O)c1cc(-c2ccc3c(c2)OCCO3)oc1C)C(=O)OC 4388502 XSKYFPLGUZZMGD-OAHLLOKOSA-N 417.414 2.251 0 40 HEAB CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccc(OC)cc3)o2)CC1 4470220 LPVFBNIYSULTSW-UHFFFAOYSA-N 406.464 2.138 0 40 HEAB O=C(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)NCc1ccc2c(c1)OCO2 4676900 LCOUSJBCZGHKBB-UHFFFAOYSA-N 413.449 2.300 0 40 HEAB COc1ccc(CNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1 4818311 AZNRXNWGETXJTR-UHFFFAOYSA-N 405.458 2.103 0 40 HEAB O=C(C1CC1)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1 5763029 DJNKVBKQGVJXQV-AWEZNQCLSA-N 412.881 2.332 0 40 HEAB COc1ccc(C(C)=O)c(OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1 5825613 KKLQQEMZGLZIPS-UHFFFAOYSA-N 406.460 2.166 0 40 HEAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC2)c1 6086301 IRFDASQEUZYAHO-INIZCTEOSA-N 400.504 2.345 0 40 HEAB COc1ccc(CC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 7061954 RHALODWUMQJZHN-UHFFFAOYSA-N 408.451 2.036 0 40 HEAB CN(C)S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)cc1 7540335 GYLGBYZKWHECAT-ZDUSSCGKSA-N 405.451 2.068 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3cccc(F)c3)CC2)cc1 9676809 ATQYOOLAANREFT-UHFFFAOYSA-N 422.478 2.183 0 40 HEAB COc1cccc(NC(=O)c2cn(C)c3c(=O)n(Cc4ccccc4)c(=O)[nH]c23)c1 9821326 MGVWDNCRFAUVFV-UHFFFAOYSA-N 404.426 2.338 0 40 HEAB Cc1ccc(-n2ncc3c(=O)n(NC(=O)COc4ccccc4F)cnc32)cc1C 10252122 YSFXUXCCIDTRKL-UHFFFAOYSA-N 407.405 2.487 0 40 HEAB Cc1ccccc1C1=NO[C@H](CC2(C(=O)NC[C@@H]3COCCO3)CCOCC2)C1 12156977 NVXHPCGYNCPEKK-ZWKOTPCHSA-N 402.491 2.207 0 40 HEAB Cn1ncc2c1CCc1sc(NC(=O)CN(C3CCCCC3)S(C)(=O)=O)nc1-2 12291903 ZDEYADSGAUKFEJ-UHFFFAOYSA-N 423.564 2.175 0 40 HEAB COc1ccc2c(C)c(CCC(=O)N[C@@H](CCSC)C(=O)O)c(=O)oc2c1OC 12296968 VENPLWBPLDPMCA-AWEZNQCLSA-N 423.487 2.374 0 40 HEAB biogenic CC(=O)N1Cc2cc(C)ccc2O[C@]2(CCCN(C(=O)[C@@H](C)Cn3cncn3)C2)C1 12365377 CNXWVELAKQUPBO-JTSKRJEESA-N 411.506 2.025 0 40 HEAB COCCn1c(C)cc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c1C 12568452 MJCNRKSOSIJJRE-JOCHJYFZSA-N 411.458 2.164 0 40 HEAB O=c1c2ccccc2cnn1CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 12868572 KKTHNGVNTZRDMR-UHFFFAOYSA-N 418.906 2.014 0 40 HEAB C[C@H](Oc1cccc(F)c1)C(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 19079134 IEPXHOCAJWLBKF-HNNXBMFYSA-N 410.449 2.174 0 40 HEAB O=C(C1CC1)N1CCC[C@H](N2C(=O)NC3(CCN(CCc4ccccc4)CC3)C2=O)C1 19699969 FZYMFGZSHVVHBM-FQEVSTJZSA-N 424.545 2.017 0 40 HEAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC[C@H](c3cccs3)N3CCCC3)ccc21 32761471 GYKSKLTZCWNQGI-QGZVFWFLSA-N 412.515 2.338 0 40 HEAB O=C(NCCNC(=O)C1CCN(C(=O)C2CC2)CC1)c1ccc(C(F)(F)F)cc1 32909884 SSVAGZJTTILWAO-UHFFFAOYSA-N 411.424 2.200 0 40 HEAB COC(=O)c1ccc2c(=O)n(C[C@H](C)N3CCN(c4ccccc4)CC3)c(O)nc2c1 32930000 RBADUUQODWVECC-INIZCTEOSA-N 422.485 2.099 0 40 HEAB COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)C[C@H]2OC(=O)c3ccccc32)cc1 32981967 MTGXHAQCKFMTIH-FZKQIMNGSA-N 418.471 2.240 0 40 HEAB CC(=O)N[C@H]1[C@H](O)[C@H]2OC(C)(C)OC[C@H]2O[C@@H]1Oc1ccc(Cl)cc1Cl 33766908 HMPPVFBSLHSKFR-YXMSTPNBSA-N 406.262 2.114 0 40 HEAB CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1 35877342 RFSKNZPNPOFNLC-UHFFFAOYSA-N 417.531 2.203 0 40 HEAB Cc1c2c(=O)n(-c3ccccc3)nc-2cc(O)n1CCc1ccc(S(N)(=O)=O)cc1 36569727 XNNMBXSTJXENOI-UHFFFAOYSA-N 424.482 2.043 0 40 HEAB COC(=O)[C@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1cccc(OC)c1OC)C(C)C 36601880 PEIDLQFGFLMYJF-SJLPKXTDSA-N 416.478 2.282 0 40 HEAB biogenic O=C(CCC(=O)N1CCN(c2nsc3ccccc23)CC1)NCc1ccccn1 61720123 JCMWOMLVOZUXGY-UHFFFAOYSA-N 409.515 2.437 0 40 HEAB COc1ccc([C@H](C)NC(=O)CN2CCC3(CC2)NC(c2ccccn2)=NO3)cc1 67317482 SDNRZQXKZGATDS-INIZCTEOSA-N 409.490 2.041 0 40 HEAB CCOC(=O)c1cc(C)sc1NC(=O)CN1CC[C@@H](N2CCN(C)CC2)[C@H](C)C1 95449874 TYTHSCYEJUUBHO-CRAIPNDOSA-N 422.595 2.130 0 40 HEAB COC(=O)[C@H]1CCCN1c1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl 97104029 BTWMSFZACOMICA-SNVBAGLBSA-N 402.760 2.442 0 40 HEAB COc1ccc(CCNc2c(N3CCN(c4ccc(F)cc4)CC3)c(=O)c2=O)cc1 101694602 WSRYRGYQAFYGIA-UHFFFAOYSA-N 409.461 2.412 0 40 HEAB COc1ccc(CCNc2c(N3CCN(Cc4ccccc4)CC3)c(=O)c2=O)cc1 101703779 CHLFZDKRBVRAFD-UHFFFAOYSA-N 405.498 2.268 0 40 HEAB C[C@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)[C@H]1C[C@H]2CC[C@H]1C2 102251553 XVEDIQTWALXESI-QBYUYEEZSA-N 410.511 2.401 0 40 HEAB Cc1cccc(-c2noc(CN(C)C(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)n2)c1 219021265 NCTHXJOMMKVNPX-CALCHBBNSA-N 408.458 2.345 0 40 HEAB CCS(=O)(=O)Nc1ccc(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1 223854723 CFVSUAOXVVFSLO-ZDUSSCGKSA-N 410.517 2.343 0 40 HEAB COCCN1C(=O)Cc2c(C)nc([C@]3(C)CCCN3C(=O)c3ccc(C)nc3)nc21 257214944 COAXGIWEIFOHDD-QFIPXVFZSA-N 409.490 2.175 0 40 HEAB Cn1cc(CCC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(N)=O)C2)cn1 257258736 KVHMWBRMKYXIID-YJBOKZPZSA-N 404.898 2.178 0 40 HEAB COCC(=O)N1CC[C@H](c2nc(C)c3c(n2)N(CCc2ccccc2F)C(=O)C3)C1 257272926 NEKUZCSWTCDFPA-INIZCTEOSA-N 412.465 2.018 0 40 HEAB Cc1cc(C)cc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 260892331 YEGFTNQPDLEGJJ-HXUWFJFHSA-N 418.515 2.334 0 40 HEAB COc1cc(OC)cc(C(=O)N2CCC3(CC2)CO[C@H](CN2CCC[C@H]2CO)C3)c1 585105088 XRJHWGHORJUAQE-RXVVDRJESA-N 418.534 2.172 0 40 HEAB O=C(C[C@@H]1NCCC[C]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O 1560411656 IEDAGAHLHLXRJG-AWEZNQCLSA-N 413.679 2.428 0 40 HEAB CCn1cc(-c2cnc(N(C)C)nc2[C@H]2CCCN(C(=O)Cn3cccn3)C2)cn1 2037849839 SNMVXUFZCCOEAY-INIZCTEOSA-N 408.510 2.029 0 40 HEAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 798674 HMYDHEBVAYKHDP-UHFFFAOYSA-N 417.487 2.447 0 40 HEAB COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccccc1C(F)(F)F 1105681 ZLXFBUWTQOHVBL-CYBMUJFWSA-N 409.364 2.107 0 40 HEAB Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3cccnc32)cc1 4315815 MNALBVRJEQJMGL-UHFFFAOYSA-N 414.465 2.231 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@H]21)Nc1cccc(F)c1 4484039 VPPKTOPJFKURNR-CVEARBPZSA-N 403.320 2.036 0 40 HEAB COCCNC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1 4694645 GDBFUQOWOGFERW-UHFFFAOYSA-N 414.886 2.433 0 40 HEAB COc1ccc(C)cc1-n1c(=O)c2ccccc2n2c(S[C@@H](C)C(N)=O)nnc12 5280941 OHMRFIPXQDXOPQ-LBPRGKRZSA-N 409.471 2.316 0 40 HEAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2O)C1=O 8088276 XXEABRDVSAPACF-XNTDXEJSSA-N 410.386 2.394 0 40 HEAB COc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=O)CCC(=O)O)C2=O)cc1 9334977 XDUCGTIOFIHOGA-LJQANCHMSA-N 424.453 2.263 0 40 HEAB COc1cc(-c2nc(C(=O)N[C@H]3C=CS(=O)(=O)C3)c(C)s2)cc(OC)c1OC 11866151 YESTWNJAMWCFSI-LBPRGKRZSA-N 424.500 2.185 0 40 HEAB COc1cc(OC)cc(C(=O)NCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c1 13683343 IZPWODSRYFQQQF-UHFFFAOYSA-N 405.414 2.056 0 40 HEAB Cc1nnsc1C(=O)Nc1cc(-c2ccccc2)nn1[C@H]1CCS(=O)(=O)C1 13720654 OJETVYDZOIIELT-ZDUSSCGKSA-N 403.489 2.322 0 40 HEAB Cc1cc(C)nc(NC(=O)[C@@H]2CC(=O)Nc3nc(SCc4ccccc4)nn32)n1 14164695 XCHHYFGSHOPYAY-AWEZNQCLSA-N 409.475 2.499 0 40 HEAB O=C(c1cccc(F)c1)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 15824911 RXRYNQQZCFTXEI-UHFFFAOYSA-N 421.411 2.451 0 40 HEAB C[C@H](Oc1ccccc1F)C(=O)NC1CCN(c2ncc3c(n2)CCOC3)CC1 19079981 DVRHYFVACIMJFC-AWEZNQCLSA-N 400.454 2.241 0 40 HEAB CCC(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)c3cccs3)[nH]c2=O)C1 19499139 KINDGWCIDLBTBN-HNNXBMFYSA-N 400.504 2.494 0 40 HEAB CNC(=O)[C@]1(Cc2cc(C(C)C)no2)CCN(Cc2ccnc(N3CCCC3)n2)C1 19739198 PZYMHAABEMWQAQ-QFIPXVFZSA-N 412.538 2.369 0 40 HEAB Cc1cnc(C(=O)N2CCCC[C@H]2C2CCN(C(=O)c3csnn3)CC2)cn1 19746985 GQXYGUAICRLYCW-KRWDZBQOSA-N 400.508 2.184 0 40 HEAB Cc1ccn(CCNS(=O)(=O)c2ccc3c(c2)C[C@@H](NC(=O)c2ccccc2)C3)n1 19749637 ZMHZYJOBCOLFPI-FQEVSTJZSA-N 424.526 2.067 0 40 HEAB CN(C)c1cc(CN(C)S(=O)(=O)CCCc2ccccc2)nc([C@@H]2CCCN2)n1 19760129 CXHNGVZUZCZJNN-IBGZPJMESA-N 417.579 2.362 0 40 HEAB CC(=O)Nc1c(O)nc(SCC(=O)Nc2c(Cl)cccc2Cl)[nH]c1=O 20309897 YHSKMWKNCOTLOU-UHFFFAOYSA-N 403.247 2.472 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCN3CCOCC3)ccc2C)cc1 22913450 IOJOAQVMKAJHMY-UHFFFAOYSA-N 417.531 2.166 0 40 HEAB O=S(=O)(NCc1ccc(N2CCOCC2)nc1)c1ccccc1OC(F)(F)F 23436170 UYUPKTSZAZGSMI-UHFFFAOYSA-N 417.409 2.295 0 40 HEAB C[C@H](NC(=O)COc1ccccc1)C(=O)N1CCCN(Cc2ccc(F)cc2)CC1 29095342 QBCYPAJTWVTKIG-SFHVURJKSA-N 413.493 2.444 0 40 HEAB C[C@H](OC(=O)c1ccccc1C(=O)N(C)C1CCCCC1)C(=O)N1CCNC1=O 32776014 OQNOMLPCUXQYOI-AWEZNQCLSA-N 401.463 2.188 0 40 HEAB Nc1c(C(=O)NCc2ccccc2)nsc1C(=O)NCc1ccc2c(c1)OCO2 33171827 XVWQPZKFAWWZOH-UHFFFAOYSA-N 410.455 2.314 0 40 HEAB CCn1c(=O)n(CC(=O)N2CCC[C@H](C(=O)Nc3ccccn3)C2)c2ccccc21 40146967 QVWZUGQWEIKWOS-INIZCTEOSA-N 407.474 2.095 0 40 HEAB Cc1ccc(OC[C@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 44852995 FCSVKORZVHQHRX-HNAYVOBHSA-N 404.488 2.106 0 40 HEAB CN(Cc1cc(-c2ccccc2)no1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 54637460 UFPVZCMZKXTLTB-UHFFFAOYSA-N 403.442 2.459 0 40 HEAB C=C1c2ccccc2C(=O)N1CCC(=O)Nc1cc(C)nn1[C@@H]1CCS(=O)(=O)C1 57992484 DFHOJXRMQZNTQY-OAHLLOKOSA-N 414.487 2.006 0 40 HEAB O=C(NC1CCN(C(=O)c2ccccc2O)CC1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 58405519 HICXFLNISWONJI-GOSISDBHSA-N 421.497 2.162 0 40 HEAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccc(F)c(F)c2F)CC(O)=N3)CC1 61719658 JCARXBMESCBBSN-JTQLQIEISA-N 421.379 2.013 0 40 HEAB O=C(Cn1cc(C(=O)NC2CCCC2)ccc1=O)Nc1cccc(-n2cccn2)c1 72344603 JCHJHLDUMDKVNJ-UHFFFAOYSA-N 405.458 2.345 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1C(=O)O 85344817 GVSQPVSYHVXRIS-QGZVFWFLSA-N 402.428 2.149 0 40 HEAB CC(C)Cc1cc(C(=O)NC[C@@H]2CN(C(=O)Nc3ccccc3)[C@H]3CCN2C3)[nH]n1 95981229 SCABNGWSVOQNGE-RBUKOAKNSA-N 410.522 2.329 0 40 HEAB Cn1ccnc1COc1ccc(NS(=O)(=O)c2ccccc2Cn2cncn2)cc1 95995756 XLCHIBBETRSVLV-UHFFFAOYSA-N 424.486 2.440 0 40 HEAB Cn1cnc(C(=O)N2CCC[C@@]23CCCN(S(=O)(=O)Cc2ccccc2)C3)c1 96071356 HKCIXKZJRVUTBJ-HXUWFJFHSA-N 402.520 2.021 0 40 HEAB COCCCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCc1ccc(OC)cc1 217469452 MNQFJQONLSYMCA-UHFFFAOYSA-N 422.503 2.363 0 40 HEAB COC(=O)c1cc(NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)ccc1Cl 222794139 MTILBHHQQBRSQC-UHFFFAOYSA-N 418.884 2.373 0 40 HEAB Cc1ccc2c(c1)O[C@@H](C(=O)NCCOc1ccc(Cl)cc1)CN2S(C)(=O)=O 224486376 GWZASZSTQXYIKQ-GOSISDBHSA-N 424.906 2.371 0 40 HEAB COc1ccccc1N(CCCC(=O)N1CC(=O)Nc2ccccc21)S(C)(=O)=O 224725382 BBIDVPVUNDKTHS-UHFFFAOYSA-N 417.487 2.227 0 40 HEAB CCc1ccc([C@@H]2COCCN2C(=O)c2nc3ncc(Br)cn3n2)o1 522904941 ZVFTYFMPVJTDFE-LBPRGKRZSA-N 406.240 2.256 0 40 HEAB CN1CCCN(CC(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)c2ccccc21 533529321 YHAOFQQCKSIUJJ-UHFFFAOYSA-N 422.529 2.122 0 40 HEAB Cc1nc(C)c(CN2C[C@@H](C(=O)N(C)Cc3ncccn3)C3(CCOCC3)C2)s1 585101914 JVIMHPNCYIHQND-KRWDZBQOSA-N 415.563 2.437 0 40 HEAB CSC[C@H](C(=O)N1CCN(c2ccccc2)CC1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 601570463 IHFWZSXFTPEPLW-CEXWTWQISA-N 415.559 2.242 0 40 HEAB CC(=O)N1CCCN(C)CCN(C(=O)CCn2nc(C)nc2C)Cc2ccccc21 643554708 XUPFBGSHTBYLGG-UHFFFAOYSA-N 412.538 2.002 0 40 HEAB Cc1ccc(N2C[C@H](C(=O)N3CC(Cn4nc(C5CC5)ccc4=O)C3)CC2=O)cc1C 1775967263 KFVQYKTYLZJEPI-LJQANCHMSA-N 420.513 2.249 0 40 HEAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 631328 XLNSHTDHUDVBFU-MTGKDYNDSA-N 420.490 2.417 0 40 HEAB NC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2N)cc1 2265233 UNWRLACYTBLIHO-UHFFFAOYSA-N 402.867 2.142 0 40 HEAB O=C(CF)N[C@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl 2706948 QNKQVUJYOUZGGE-SNVBAGLBSA-N 402.662 2.453 0 40 HEAB Cn1cc(CNC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)cn1 2793988 KYZPMERZDNCENW-UHFFFAOYSA-N 421.324 2.387 0 40 HEAB C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O 3600414 HBBXIJYNRAQNGW-IBGZPJMESA-N 401.806 2.474 0 40 HEAB C[C@H]1CN(C(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)C[C@H](C)O1 4272337 ICNMWUURMBTOEP-IRXDYDNUSA-N 411.502 2.472 0 40 HEAB COC(=O)c1cc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc(C(=O)OC)c1 4815942 QOPIYOBMIOXEDS-UHFFFAOYSA-N 414.414 2.344 0 40 HEAB CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)NC(=O)NCc3ccco3)C2=O)cc1 7126924 CVFYEKZDPUGWOZ-OAQYLSRUSA-N 412.446 2.025 0 40 HEAB Nc1c(NC[C@@H](c2ccco2)N2CCCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1 7737465 RFVBEXXBFARRII-KRWDZBQOSA-N 409.490 2.399 0 40 HEAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N[C@]2(C)CCS(=O)(=O)C2)cc1 8071419 GODPCLWMADSCBO-OAQYLSRUSA-N 411.483 2.001 0 40 HEAB COc1ccc(-c2nccc3ccn(CC(=O)N[C@H]4CSC[C@@H]4O)c23)cc1OC 12135502 DOGLFSNIJAYNTP-HOTGVXAUSA-N 413.499 2.313 0 40 HEAB COc1cc(OC)c(NC(=O)Cc2csc(NS(C)(=O)=O)n2)cc1Cl 12324130 XDGLOFWWAAOGSE-UHFFFAOYSA-N 405.885 2.366 0 40 HEAB CCOc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc(C(C)=O)cc2)CN=3)cc1 13810154 TVIUTWUXNFTBRM-NDENLUEZSA-N 407.495 2.395 0 40 HEAB CCOC(=O)[C@H]1C(=O)N(CC(=O)OC)c2nc3ccccc3n2[C@H]1c1ccccc1 14162851 YKWHEVWFFMIDMI-MOPGFXCFSA-N 407.426 2.325 0 40 HEAB O=C(NCC1(c2ccc(F)cc2)CCOCC1)C(=O)Nc1ccc2c(c1)OCCO2 16976514 OMQBCJKCLCWUGV-UHFFFAOYSA-N 414.433 2.400 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1OC 20005062 UXPKLZDQEJJLRU-GOSISDBHSA-N 420.531 2.366 0 40 HEAB CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(OCC)c(OCC)c2)CC1 23330606 KMCQQHGUIYXMNA-UHFFFAOYSA-N 400.497 2.383 0 40 HEAB CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)C1 25438973 ADFNSSZNFOUMOL-CYBMUJFWSA-N 414.911 2.196 0 40 HEAB O=C(NCC(=O)N1CCC(c2nc3ccccc3[nH]2)CC1)c1ccc2c(c1)OCO2 25842142 JJAPTMBOSKQHHC-UHFFFAOYSA-N 406.442 2.428 0 40 HEAB O=C(NCCCN1CCN(c2ncccn2)CC1)c1csc(Cc2ccccc2)n1 30597183 MRYXEOXSCHASLN-UHFFFAOYSA-N 422.558 2.466 0 40 HEAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1ccnn1C1CCCC1 31643069 QILFGAJPSIXMNM-OAQYLSRUSA-N 409.446 2.167 0 40 HEAB CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1 32945179 HRLOCQVJZZSDJP-UHFFFAOYSA-N 424.413 2.047 0 40 HEAB CCOC(=O)c1c(NC(=O)CN2CCN(C(C)=O)CC2)sc2c1CC[C@@H](C)C2 35600693 YKOUQXMSYDBXMX-CYBMUJFWSA-N 407.536 2.152 0 40 HEAB CCN1CCN([C@H](C(=O)O)c2cn(CC(=O)O)c3cc(Br)ccc23)CC1 36366459 FAHVMVNDKDNCLQ-KRWDZBQOSA-N 424.295 2.252 0 40 HEAB CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2N2CCc3ccccc3C2)cc1 36593453 JYSWZUGHPNGASC-LEWJYISDSA-N 419.568 2.247 0 40 HEAB O=C(CN1CCN(c2ncccn2)CC1)Nc1ccccc1C(=O)c1ccccc1 58140161 GKWQNPNEKGYVFP-UHFFFAOYSA-N 401.470 2.468 0 40 HEAB CCc1nnc2c(=O)n(CC(=O)Nc3ccc(NC(C)=O)cc3)c3ccccc3n12 64871602 ZJMADYCRVRTVDN-UHFFFAOYSA-N 404.430 2.204 0 40 HEAB COc1cc(I)c(C(=O)OCc2nc(C)no2)cc1OC 65590918 RMBKRTKGLWXYSF-UHFFFAOYSA-N 404.160 2.357 0 40 HEAB COC(=O)c1cc(NS(=O)(=O)c2cc(C(=O)O)cc(C(=O)O)c2)ccc1Cl 69814645 XMFBUMPUKSIRKU-UHFFFAOYSA-N 413.791 2.324 0 40 HEAB CC(=O)N1CCC(c2nc3c(c(N(C)CCc4ccccn4)n2)CN(C)CC3)CC1 72372296 LWFWOPBUNRAKCC-UHFFFAOYSA-N 408.550 2.264 0 40 HEAB CC(=O)N1CCC(N2C[C@@H]3C[C@H]2C(=O)N(Cc2ccccn2)c2ccccc2O3)CC1 96111865 WTNZZJNUNBFNTR-UNMCSNQZSA-N 420.513 2.461 0 40 HEAB biogenic,in-vitro O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(F)cc1 100207799 CGMVJJVYKAKVQY-RQXXJAGISA-N 409.392 2.396 0 40 HEAB CC(C)C(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1 100819988 ITNGYYJVXZUOOD-HOTGVXAUSA-N 415.515 2.251 0 40 HEAB COc1ccc([C@H](C)NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)cc1 216239655 CHJHZRGVIBIQRA-HNNXBMFYSA-N 406.504 2.343 0 40 HEAB COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1C 223751111 WSOKBTOYZWIXRD-UHFFFAOYSA-N 402.516 2.388 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(OC(C)C)cc2)cc1 224944736 AAROEAYVQMOWNX-UHFFFAOYSA-N 406.504 2.419 0 40 HEAB NC(=O)C[C@H]1CN(C(=O)CCCn2cccn2)CC[C@@H]1Oc1ccc(Cl)cc1 257249794 JJULJGCNQQVSLN-YJBOKZPZSA-N 404.898 2.488 0 40 HEAB COCC(=O)N1CC[C@H](c2nc(C)c3c(n2)N(Cc2cccc(F)c2)C(=O)CC3)C1 257295803 QZYLIWAIVXKAHT-INIZCTEOSA-N 412.465 2.366 0 40 HEAB Cc1cc(N2CCC[C@](O)(CNC(=O)c3ccc(CN4CCCC4)cc3)C2)ncn1 257343857 ZURHEPGJPQDSNY-QHCPKHFHSA-N 409.534 2.142 0 40 HEAB COc1ccc(NC(=O)c2nnc3n2C[C@@H]2CN(Cc4ccncc4)C[C@H]2C3)cc1 306139304 SUFDIQOYOOXGHX-SJORKVTESA-N 404.474 2.238 0 40 HEAB CCN1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)CC1 408559589 MSJLSAAEUKYCMX-LJQANCHMSA-N 407.580 2.177 0 40 HEAB COc1cccc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2)c1 408602825 JFNIHXLPQXPDRB-HNNXBMFYSA-N 420.487 2.122 0 40 HEAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OC 409101007 OHBLHUIQGNITTL-BTAWCLGRSA-N 423.443 2.235 0 40 HEAB COc1ccc2nc(C[C@H]3CN(C(=O)C4CCOCC4)CC[C@H]3CC(=O)O)[nH]c2c1 514288584 ILNNBLNAKWMRRQ-HOTGVXAUSA-N 415.490 2.480 0 40 HEAB biogenic,in-vitro CC(C)CN1CC2(CCN(C(=O)Cc3ccc(F)cn3)CC2)[C@@]2(CCN(C)C2=O)C1 585091847 PYMKIMMRKMZKJW-QHCPKHFHSA-N 416.541 2.192 0 40 HEAB O=C([C@H](O)Cc1ccccc1)N1CCc2ncc(-c3cnn(CC4CC4)c3)n2CC1 585111341 PGODTOCLLVJKGW-OAQYLSRUSA-N 405.502 2.145 0 40 HEAB CCOC(=O)[C@@H](NC(=O)c1cc(C(F)(F)F)nn1C)[C@@H](O)c1ccc(Cl)cc1 1641013485 KXMJTRUYQKNQSA-KBPBESRZSA-N 419.787 2.487 0 40 HEAB O=C(CN1CCC[C@]2(CCCN(C(=O)c3ncc(F)cc3F)C2)C1)N1CCCC1 2056224747 TUMIZORYYLTHIN-NRFANRHFSA-N 406.477 2.300 0 40 HEAB COc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(OC)c1 3263218 AJKSDTAJKPDAQF-UHFFFAOYSA-N 420.487 2.285 0 40 HEAB O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)OCC(=O)c1ccc(Br)s1 3317846 OVTLDLJTQHDWPM-UWVGGRQHSA-N 414.277 2.412 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)COc2ccc3ccccc3c2)cc1 3348902 GYMNSYCBSPPUKH-UHFFFAOYSA-N 414.439 2.048 0 40 HEAB CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)C1=O 3448563 DSJPZGLFJLNLSH-UHFFFAOYSA-N 415.368 2.298 0 40 HEAB CCOC(=O)C1=C(CSc2nnc(N)s2)NC(=O)N[C@H]1c1ccc(C)cc1 5018325 VZCHFYZJXIINQT-ZDUSSCGKSA-N 405.505 2.392 0 40 HEAB CCCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 5253004 UPOFDPKOGJBITB-UHFFFAOYSA-N 407.517 2.354 0 40 HEAB COc1cccc(OC)c1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC2 5323355 FVGTUNANEAHQAF-UHFFFAOYSA-N 405.501 2.480 0 40 HEAB COC[C@@H](C)n1c(SCC(=O)NC(=O)NC2CCCC2)nc2ccccc2c1=O 6176207 DGQHVDRGFGXKMW-CYBMUJFWSA-N 418.519 2.464 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2ccc(C)cc2)c1C 6560492 YOTOTHWGGODSPE-UHFFFAOYSA-N 400.431 2.273 0 40 HEAB Cc1cc(O)c2c(C)c(CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(=O)oc2c1 6624262 FFRHJQOTBHWMEG-CVEARBPZSA-N 420.465 2.466 0 40 HEAB biogenic CSCC[C@@H](NC(N)=O)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 8024513 AYTKUEAQTNYIBB-CQSZACIVSA-N 404.458 2.144 0 40 HEAB CCc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C)cc3)C2)cc1 8038521 JKZFMRUNLJNEAE-GOSISDBHSA-N 423.469 2.233 0 40 HEAB C[C@@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)N1c2ccccc2NC(=O)C1(C)C 8325815 JQOXBUUJAFFRRT-OLZOCXBDSA-N 416.507 2.097 0 40 HEAB COc1ccc(-n2c(=O)[nH]c(O)c([C@@H]3c4[nH]c5ccccc5c4CCN3C)c2=O)cc1 9329600 HEIQAAVHMUZPEJ-HXUWFJFHSA-N 418.453 2.299 0 40 HEAB biogenic CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)CC1 9532531 CFMYNUAURBCEHB-MRXNPFEDSA-N 423.535 2.022 0 40 HEAB O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1ccc(F)cc1 9660552 AADULVHFLYWGHZ-UHFFFAOYSA-N 404.401 2.384 0 40 HEAB COc1cccc(-n2nnc3c(N4CCN(C(=O)C5CCCC5)CC4)ncnc32)c1 10256424 VNBZWXGSNLPIAC-UHFFFAOYSA-N 407.478 2.058 0 40 HEAB COc1ccc(NC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1NS(C)(=O)=O 12536231 DDOYHYBCBRZKDY-UHFFFAOYSA-N 419.438 2.347 0 40 HEAB C[C@H](NC(=O)CN1CCN(C(=O)c2cccs2)CC1)c1ccc2c(c1)OCCO2 12909144 QYOOZIMRLOHNGP-HNNXBMFYSA-N 415.515 2.155 0 40 HEAB C[C@@H](C(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12924678 VGNCEDQFHZWIDG-AWEZNQCLSA-N 415.506 2.109 0 40 HEAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(NC(C)=O)s1 13005518 JSBUBEKYKIOCMF-UHFFFAOYSA-N 400.460 2.232 0 40 HEAB CCN(CC(=O)NCCCn1ccnc1)S(=O)(=O)c1ccc2ccccc2c1 16678170 KVDXJVFDCVSWLI-UHFFFAOYSA-N 400.504 2.253 0 40 HEAB C[C@@H](NC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1ccc(S(N)(=O)=O)cc1 17852426 BIVKVOJOSBZKAD-CYBMUJFWSA-N 423.922 2.375 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2ccccc2C(=O)c2cccs2)NC(=O)NC1 18338199 UZMDPQBMTCQDMI-UHFFFAOYSA-N 414.439 2.266 0 40 HEAB Cc1[nH]c2nc(CC(=O)Nc3ncc(Cc4ccccc4F)s3)nn2c(=O)c1C 19576994 NKYYPOVGVJOEBL-UHFFFAOYSA-N 412.450 2.402 0 40 HEAB CNC(=O)[C@@]1(Cc2cc(C(C)C)no2)CCN(Cc2ccnc(N3CCCC3)n2)C1 19739197 PZYMHAABEMWQAQ-JOCHJYFZSA-N 412.538 2.369 0 40 HEAB Cc1cnc2c(C(=O)N3CC[C@@H](C(=O)NCCc4c[nH]c5ccccc45)C3)cnn2c1 19747300 VCDIGXFBKUKTAR-QGZVFWFLSA-N 416.485 2.340 0 40 HEAB O=C(Nc1ccc(CN2CCCC2)cc1)c1cccn(CC(=O)N2CCCC2)c1=O 19749946 MQHMXYMNZMDDGJ-UHFFFAOYSA-N 408.502 2.319 0 40 HEAB COc1ccc(N2C[C@H](C(=O)NCCNC(=O)c3ccc4[nH]ccc4c3)CC2=O)cc1 20727385 QBDRIHMOWNYIHT-QGZVFWFLSA-N 420.469 2.076 0 40 HEAB COc1ccc(-c2noc(CSc3nnc(C[C@H]4CCS(=O)(=O)C4)o3)n2)cc1 21625643 YIGISOFNJFTYJU-LLVKDONJSA-N 422.488 2.398 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)NC2CCN(C(=O)c3ccoc3)CC2)cc1 24440024 ZXDGREZYXSSAAD-UHFFFAOYSA-N 406.460 2.039 0 40 HEAB Cc1ccc(C(=O)C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1 24749785 CLDQLUHWBNRHKD-UHFFFAOYSA-N 409.486 2.490 0 40 HEAB CN(C)C(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1 31604243 DXBBRDHPBHXWQY-KRWDZBQOSA-N 415.515 2.428 0 40 HEAB Cn1cc(C(=O)NCCNC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)c2ccccc21 32087661 BMZIFGSHFQOHBU-INIZCTEOSA-N 404.470 2.077 0 40 HEAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccnc1 32124004 PFWFDYWHPFKBKC-ICSRJNTNSA-N 405.458 2.246 0 40 HEAB biogenic COc1ccc(NS(=O)(=O)c2nnc(C)c(=O)n2Cc2ccccc2)cc1Cl 32611931 SWSLADGLWHTVRV-UHFFFAOYSA-N 420.878 2.458 0 40 HEAB COc1ccc(Cn2nnn(CN3CCN(C(=O)c4ccccc4)CC3)c2=S)cc1 32811007 MKTNZJZSOXPRJD-UHFFFAOYSA-N 424.530 2.281 0 40 HEAB Cc1nnc(SCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)c(C(N)=O)c1C 32831833 CTEBCQQPTAUBKB-UHFFFAOYSA-N 417.535 2.079 0 40 HEAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1 35999719 NYOQWZIKGQENGT-CQSZACIVSA-N 405.458 2.119 0 40 HEAB COCCCN1C(=O)c2ccc(C(=O)N3CCN(C)C[C@@H]3c3ccccc3)cc2C1=O 40013001 CDXTWOJKJCSLPK-OAQYLSRUSA-N 421.497 2.448 0 40 HEAB O=C(c1ccccc1-n1cccn1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 40114769 YPPLKSQBYXAVDJ-UHFFFAOYSA-N 414.462 2.158 0 40 HEAB O=C1N[C@@H]2CS[C@H](CCCCC(=O)OCCc3c[nH]nc3C(F)(F)F)[C@H]2N1 56230506 HJEORZHQFADMLG-WZRBSPASSA-N 406.430 2.240 0 40 HEAB CCC(=O)N(C)c1nc2ccccc2n(CC(=O)Nc2ccc3c(c2)OCO3)c1=O 64987572 GBUNVYGQFKFEDP-UHFFFAOYSA-N 408.414 2.137 0 40 HEAB CC(C)(C)NC(=O)N1CCC(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 95465318 GNQAYLQYTZRDFB-UHFFFAOYSA-N 422.551 2.064 0 40 HEAB CCOc1ncccc1CNC(=O)N1CCN(CC(=O)Nc2ccc(C)cc2)CC1 96794923 FCKOYYQWGVCATN-UHFFFAOYSA-N 411.506 2.255 0 40 HEAB Cc1cc(C)n(CC(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3C(=O)N(C)C)CC2)n1 100205651 GGCSTTWSZVWQRP-HDICACEKSA-N 412.538 2.390 0 40 HEAB O=c1c(CN2CCN(c3ccccc3)CC2)coc(O)c1CN1CCSCC1 101373908 XGAXYKPSFZEHAN-UHFFFAOYSA-N 401.532 2.216 0 40 HEAB C[C@@H]1CN(C)CC[C@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 106170354 NDUVVMIZMQMBOB-IIBYNOLFSA-N 419.591 2.032 0 40 HEAB CCCCCNC(=O)[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(C)C 135649128 ZRQVVQQPODSECX-QKLQHJQFSA-N 402.539 2.308 0 40 HEAB O=C(COC(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1cccc(Cl)c1 207516184 DSSKXIQDCVBEGN-GNTOHDJUSA-N 404.850 2.243 0 40 HEAB Cc1cc(S(=O)(=O)NC2CC2)ccc1OCC(=O)N1CCc2ccccc2C1 223057152 HMRDWCZUKOGTCY-UHFFFAOYSA-N 400.500 2.399 0 40 HEAB Cc1ccc2c(c1)O[C@H](C(=O)NCCOc1ccccc1C)CN2S(C)(=O)=O 224487049 HTEHXSYXAQKLEQ-IBGZPJMESA-N 404.488 2.026 0 40 HEAB C[C@@H](C(=O)N1C[C@@H](C)O[C@H](C)C1)N1CC[C@@]2(CCC1=O)CC(=O)c1ccccc1O2 253375565 QFKMGNVUBLKGDD-QPHKYOTMSA-N 414.502 2.427 0 40 HEAB O=S(=O)(N[C@@H]1CCc2nc(NCc3cccnc3)ncc2C1)c1cccs1 306124421 BPLDBVYEUOAPGK-OAHLLOKOSA-N 401.517 2.381 0 40 HEAB COc1ccc(-c2ccc3c([C@H]4CN(C(=O)c5ccnn5C)CCO4)nnn3c2)cc1 306140651 UZQAKZCUTRCMCT-HXUWFJFHSA-N 418.457 2.352 0 40 HEAB O=C(Cc1c[nH]c2ccccc12)NCCn1cc(-c2nc(-c3ccccn3)no2)nn1 390827701 JGJRPWCTBWLXQY-UHFFFAOYSA-N 414.429 2.230 0 40 HEAB CN(C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)c1ccccc1 1668153962 MXCIJAWSKSIESR-UHFFFAOYSA-N 418.519 2.442 0 40 HEAB Cn1c(N2C[C@H]3CN(S(=O)(=O)N4CCCCCC4)C[C@@H]3C2)nc2ccccc21 1888904043 BIGGNGJPKJIVKM-IRXDYDNUSA-N 403.552 2.062 0 40 HEAB COC(=O)COc1cc(OCC(=O)OC)c2c(c1)O[C@H](c1ccccc1)CC2=O 2061000101 KEYSQJYCKNKPSV-INIZCTEOSA-N 400.383 2.497 0 40 HEAB COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O 2293282 ANOXMQUCIJSCQD-HNNXBMFYSA-N 402.403 2.024 0 40 HEAB O=C(CN1C(=O)S/C(=C/c2cc(Br)cs2)C1=O)N1CCOCC1 2393543 CUGQWTRGLXBKBG-IZZDOVSWSA-N 417.306 2.406 0 40 HEAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1ccc2[nH]c(=O)[nH]c2c1 2620634 LVHJXKAXFUAQFQ-UHFFFAOYSA-N 411.399 2.366 0 40 HEAB COc1ccc(C(=O)Nc2c(N)nc(SCc3cccnc3)[nH]c2=O)cc1OC 2712647 DPCHBQVOGHXQSM-UHFFFAOYSA-N 413.459 2.309 0 40 HEAB C=C1c2cc(OC)c(OC)cc2C[C@H]2N1C(=O)[C@H](C)N1C(=O)c3ccccc3[C@]21O 4090261 MYDISRGNUUMTEC-MXMTWJBOSA-N 406.438 2.131 0 40 HEAB CN(C)CCCN(C(=O)CN1C(=O)CCC1=O)c1nc2c(Cl)cccc2s1 4359791 ZNXUOVQJNCPCIT-UHFFFAOYSA-N 408.911 2.383 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1 5120088 JWLOBFKSGINQFH-UHFFFAOYSA-N 408.545 2.307 0 40 HEAB Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)c(C)n1C 5689152 WVOIGPSKXQNNAF-UHFFFAOYSA-N 409.533 2.033 0 40 HEAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1ccc2c(c1)CCC2 7271080 CEGXGDZNHBNCPN-CYBMUJFWSA-N 420.560 2.012 0 40 HEAB COc1ccccc1N1C[C@H](C(=O)OCc2cc(=O)n3cc(C)ccc3n2)CC1=O 7976372 CECYFHLENDGTIF-OAHLLOKOSA-N 407.426 2.108 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)CN2C[C@@H](C(=O)OC)Oc3ccccc32)c1C 8191504 DVGSKPBDYMRQPK-KRWDZBQOSA-N 400.431 2.432 0 40 HEAB CCCc1c(O)nc(S[C@@H]2CC(=O)N(c3cc(OC)ccc3OC)C2=O)nc1O 8578986 IHOBPUJYFPFKOX-CQSZACIVSA-N 419.459 2.282 0 40 HEAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)c(C)c1 9001314 ZXRAHGMBGKEVLM-UHFFFAOYSA-N 415.453 2.257 0 40 HEAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NC2CCCCCCC2)C1=O 9092868 LMJWHDJWUCJGOC-NRFANRHFSA-N 401.463 2.411 0 40 HEAB COc1ccc(COC[C@H](O)CN(C)Cc2ccc3c(c2)OCCO3)cc1OC 9647394 POPDUSTUEJMZBF-GOSISDBHSA-N 403.475 2.485 0 40 HEAB Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(Cl)cc3)nnc1n2Cc1ccccc1 10964788 YTKTUVSBKJSXFR-UHFFFAOYSA-N 406.833 2.440 0 40 HEAB O=S(=O)(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccc2c(c1)OCO2 11906549 GQVXNFNVYOJEMF-UHFFFAOYSA-N 410.473 2.146 0 40 HEAB COCCN(C(=O)c1c(Cl)cnn1C)c1nc2c(s1)CCc1c-2cnn1C 12146099 FRKHNMMADISFGL-UHFFFAOYSA-N 406.899 2.322 0 40 HEAB Cc1oc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)NCCNC(=O)c1nonc1N 12372388 LRLNTELNBIYQRT-UHFFFAOYSA-N 413.478 2.181 0 40 HEAB CCN(CC(=O)N(CCC(N)=O)Cc1ccccc1)C[C@@H]1COc2ccccc2O1 12996275 XCIKXKOFTQAWEF-LJQANCHMSA-N 411.502 2.053 0 40 HEAB Cn1c(CNC(=O)[C@@H]2CCCO2)nc2cc(NC(=O)COc3ccccc3)ccc21 13693246 IEKNBLMAZJKNAD-IBGZPJMESA-N 408.458 2.386 0 40 HEAB COc1ccc(S(=O)(=O)NCc2ccccn2)cc1C(=O)N1CCC(C)CC1 14400168 GVVUFACNBJZLJJ-UHFFFAOYSA-N 403.504 2.441 0 40 HEAB O=C(CN1CCN(c2ccccc2F)CC1)N1CCN(Cc2ccccc2F)CC1 15377378 QKRFEJMIDYXUBO-UHFFFAOYSA-N 414.500 2.431 0 40 HEAB O=C(CN1CCOCC1)Nc1oc2ccccc2c(=O)c1-c1ccc2c(c1)OCO2 20403568 KYCJGKKYKXDZSE-UHFFFAOYSA-N 408.410 2.459 0 40 HEAB Cc1nc2sc([C@@H](c3ccc(F)c(F)c3)N3CCC(C(N)=O)CC3)c(O)n2n1 22627575 DGZMPXFHTWWINY-CQSZACIVSA-N 407.446 2.370 0 40 HEAB CN1CCC(NC(=O)c2ccc(S(=O)(=O)NCCc3cccs3)cc2)CC1 23129687 CEGMLPIWDMPKHB-UHFFFAOYSA-N 407.561 2.093 0 40 HEAB COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCN(Cc2ccccc2)CC1 23997149 QDJMVQNJCFAGQK-UHFFFAOYSA-N 404.470 2.199 0 40 HEAB C[C@@H](NC(=O)CN1C(=O)CCOc2ccccc21)c1ccc(S(C)(=O)=O)cc1 24833660 PNFRDFVXLLLIHT-CQSZACIVSA-N 402.472 2.083 0 40 HEAB O=C1C[C@@H](C(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)CN1Cc1ccco1 31276506 KFBKULCBKZAXPD-MRXNPFEDSA-N 415.877 2.266 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)NCC(=O)Nc3nc4ccccc4s3)CC2=O)cc1 31815843 RZQGVBCYQCVOEB-ZDUSSCGKSA-N 424.482 2.413 0 40 HEAB CCCn1nc(C(=O)N[C@H](C)c2ccc(S(=O)(=O)N(CC)CC)cc2)ccc1=O 32986226 MEBFMRHOTBJQRF-OAHLLOKOSA-N 420.535 2.175 0 40 HEAB COc1ccc(OC)c(NC(=O)CNC(=O)[C@@H]2c3ccccc3C(=O)N2C2CC2)c1 48303041 NOGLUSZENJJESY-FQEVSTJZSA-N 409.442 2.118 0 40 HEAB CCn1cnnc1CNC(=O)Cc1c(C)nn(-c2ccc(C(F)(F)F)cn2)c1C 48303582 OEYLYDSTASTMGN-UHFFFAOYSA-N 407.400 2.373 0 40 HEAB O=C(Nc1ccccc1F)[C@@H]1CC(O)=Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 49551866 CHIACXMMTZZTFB-CYBMUJFWSA-N 408.389 2.438 0 40 HEAB O=S1(=O)CC[C@@H](N2CCN(c3ncnc4sc5c(c34)CCCCC5)CC2)C1 57270840 BSVJOFRAXZWVHX-CQSZACIVSA-N 406.577 2.269 0 40 HEAB CCOC(=O)[C@H]1CC(=O)N(c2ccc(N3CCN(C(=O)CC)CC3)c(Cl)c2)C1 57332457 KTSIEAUEJIPQJW-AWEZNQCLSA-N 407.898 2.315 0 40 HEAB CCCn1c(N)c(C(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)c(=O)[nH]c1=O 58167049 GSFKPSQUIJKCIX-CYBMUJFWSA-N 413.503 2.158 0 40 HEAB COc1ccc2nc(N3CC(C(=O)N4CCN(c5ccccn5)CC4)C3)sc2c1 62167646 APRWNFAAVWBZIK-UHFFFAOYSA-N 409.515 2.485 0 40 HEAB C[C@H]1CN(c2nccc([C@@H]3CN(Cc4ccccc4)C[C@H]3C(=O)N(C)C)n2)C[C@H](C)O1 72330534 BWSAXPSFDVMOGU-FMWKFLBASA-N 423.561 2.394 0 40 HEAB CN(C)C(=O)c1cc([C@H]2CN(C(=O)Cc3ccccn3)CCO2)nc2ccccc12 72352701 KXOZJWHWKGBCEC-OAQYLSRUSA-N 404.470 2.474 0 40 HEAB O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(C(=O)c2cnn3ccccc23)CC1 77101267 YMKBAGCWKJNTFI-FNORWQNLSA-N 404.426 2.061 0 40 HEAB CC(C)C(=O)Nc1ccc(S(=O)(=O)NC[C@@]2(O)CCc3ccccc3C2)cc1 90611567 BVHPKEGUMOZUAG-OAQYLSRUSA-N 402.516 2.479 0 40 HEAB O=C(NCCc1nnc2n1CCC2)C(=O)Nc1ccc(OC2CCCC2)c(Cl)c1 95461152 XJLSHNYDLFHAML-UHFFFAOYSA-N 417.897 2.497 0 40 HEAB O=C(OCCn1cc(Br)ccc1=O)c1cccc(C(=O)N2CCCC2)n1 95463479 UBZAUYOSDJELEQ-UHFFFAOYSA-N 420.263 2.099 0 40 HEAB COCCN1CCN(c2ccc3ccc(C(=O)NCCc4cccnc4)cn23)CC1 96155900 VWGNDWIWXKCDIY-UHFFFAOYSA-N 407.518 2.075 0 40 HEAB CC[C@H](C)n1nccc1NC(=O)[C@H](C)OC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 108879396 WMEORZGEPKWLMZ-QXKUPLGCSA-N 416.478 2.064 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 123413365 MULICLCRGFYQJF-ZTCYPWJDSA-N 406.519 2.432 0 40 HEAB CNC(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)c1 223848633 RXINVJVAEVHLBX-UHFFFAOYSA-N 417.487 2.155 0 40 HEAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCCN3CCCCC3)s2)c1 225844294 MYKALXOIKGISAY-UHFFFAOYSA-N 423.564 2.253 0 40 HEAB O=C(Cn1cnc2ccccc21)N1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1 252549234 QXHQFZWHMIKUFW-UHFFFAOYSA-N 417.469 2.496 0 40 HEAB COc1ccc(N([C@H](C)C(=O)NCCOc2ccc(F)cc2)S(C)(=O)=O)cc1 260790319 AMOWPCJAEKSZCF-CQSZACIVSA-N 410.467 2.184 0 40 HEAB Cc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl 408668797 VNVCGEHEIDQAGK-NUTGUDPMSA-N 416.861 2.326 0 40 HEAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)C=CC3=O)c2)cc1 409219730 PNLCLOJJWNINMN-UHFFFAOYSA-N 422.393 2.088 0 40 HEAB O=S(=O)(c1ccccc1F)N1CC[C@]2(COCc3cnc(NC4CC4)nc32)C1 503871030 GEYIUKVSLRBKON-LJQANCHMSA-N 404.467 2.053 0 40 HEAB CC(C)[C@@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 504522868 JURYTIUJMYPBNN-PNHOKKKMSA-N 409.486 2.009 0 40 HEAB Cc1c(CC(=O)N2C[C@@H]3C[C@H](C2)CN2C(=O)CCC[C@@H]32)c(=O)oc2cc(O)ccc12 524731865 MWLGXSSWMDPVSF-VCBZYWHSSA-N 410.470 2.209 0 40 HEAB biogenic Cc1nc(Nc2nncs2)cc([C@@H]2CCN(C(=O)/C=C/c3c(C)nn(C)c3C)C2)n1 585291930 HGSCTWQZKHIVDU-LLYBFZRZSA-N 424.534 2.760 0 40 HEAB O=C(/C=C/c1cccnc1)N1CCC[C@H](Cc2cc(Nc3cnccn3)ncn2)C1 585292361 IBYPWOYVENICLP-DUMMIQTOSA-N 401.474 2.900 0 40 HEAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCCCN(C)C)ccc21 643583480 DHSOZFYEJYKEIW-UHFFFAOYSA-N 418.582 2.401 0 40 HEAB C[C@@H](NC(=O)c1ccc(CN2CCN(C)CC2)s1)c1nc(C(F)(F)F)no1 1142735032 SSWZUCKMTCXZRE-SNVBAGLBSA-N 403.430 2.388 0 40 HEAB COC[C@@H](Cc1ccccc1)NS(=O)(=O)C1CN(C(=O)OCc2ccccc2)C1 1561332633 ILEQLLKMQXNYHO-LJQANCHMSA-N 418.515 2.185 0 40 HEAB CCOC(=O)N1CCC(N2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)CC1 2037946973 NRVIKZCKHUXFKM-HXUWFJFHSA-N 412.914 2.403 0 40 HEAB COc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCCCC3)c(=O)[nH]c2c1 890405 UFKUAEGGHIZSEJ-FXAWDEMLSA-N 424.505 2.278 0 40 HEAB CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1c(=O)[nH]c2ccccc2c1=O 2129902 DGUQGALTZZPLJP-OALUTQOASA-N 423.469 2.089 0 40 HEAB biogenic O=C(CF)N[C@H](NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl 3147733 UXFRDBFGCHYPES-SNVBAGLBSA-N 402.662 2.453 0 40 HEAB COc1cc(CCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc(OC)c1OC 3415614 VQOBYZVGTXNBCE-UHFFFAOYSA-N 413.426 2.484 0 40 HEAB COc1ccc(NC(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(OC)c1 5201766 OKXTUIZOVIAIQR-CYBMUJFWSA-N 413.430 2.402 0 40 HEAB CCN(Cc1ccncc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 6156951 OPVTWQCFWWJNPO-UHFFFAOYSA-N 423.922 2.418 0 40 HEAB Cc1ccccc1Nc1nc(N)nc(COC(=O)Cc2n[nH]c(=O)c3ccccc23)n1 7738198 IAABVCBGSJYWGJ-UHFFFAOYSA-N 417.429 2.028 0 40 HEAB COc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)O 8110952 NMJOQOMPZIEIBI-UFWORHAWSA-N 407.766 2.484 0 40 HEAB CCc1ccccc1NC(=O)CSc1nnc(-c2nonc2NC(C)=O)n1C 8614159 LKAZUIKWGXLYAB-UHFFFAOYSA-N 401.452 2.117 0 40 HEAB CCCNS(=O)(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1OC 9063908 RFWSTSPVPRNBCS-UHFFFAOYSA-N 406.460 2.042 0 40 HEAB COC(=O)c1ccc(NC(=O)c2cn(C)c3c(=O)n(-c4ccccc4)c(=O)[nH]c23)cc1 9659579 PNMBRJWTSCTPLO-UHFFFAOYSA-N 418.409 2.056 0 40 HEAB COc1ccc(CN(C)c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)cc1OC 12534724 FHRCHTUAOSKXLX-UHFFFAOYSA-N 413.517 2.147 0 40 HEAB O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(F)c(F)c1 12782615 HKZCRFDGJGYNMG-UHFFFAOYSA-N 412.414 2.433 0 40 HEAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 13246878 NMQPRBPPMLLTEO-QGZVFWFLSA-N 423.512 2.071 0 40 HEAB COc1ccc(NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)cc1OC 13692995 GWHBCOSLPIAFLD-AWEZNQCLSA-N 419.503 2.391 0 40 HEAB COCc1ccc(C(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1 14253934 XWZZLMPQILMSHH-UHFFFAOYSA-N 410.442 2.258 0 40 HEAB Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCN(CC(=O)N(C)C)CC3)c2c1 19220606 BPSTVDNLMYWPQD-UHFFFAOYSA-N 417.513 2.451 0 40 HEAB O=C(C1CC1)N1CCc2nc([C@H]3CCCCN3C(=O)c3ccccc3)[nH]c(=O)c2C1 19368824 QZWAOSNIGYEPJJ-LJQANCHMSA-N 406.486 2.432 0 40 HEAB Cc1cccc(CCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c1 20460382 JKDSCKQAIHFWPX-UHFFFAOYSA-N 407.511 2.496 0 40 HEAB CN(CCNC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O)c1ccccc1 22365587 HXPDEOAFNFUSNR-UHFFFAOYSA-N 413.902 2.498 0 40 HEAB O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1nc2ccccc2c(=O)[nH]1 22470342 NCRGBPIDPVAVSB-UHFFFAOYSA-N 405.241 2.390 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccsc2)N2CCN(C)CC2)cc1C 22767146 NTWAGUNRFAOZJK-SFHVURJKSA-N 409.577 2.332 0 40 HEAB Cc1ccc(CN(C)C(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1 22782749 SZYCLFXQMOFXOU-UHFFFAOYSA-N 412.509 2.349 0 40 HEAB COc1ccc([C@H]2CCCN2C(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1OC 25617350 NBOAZJXRMRDKBR-QGZVFWFLSA-N 423.469 2.461 0 40 HEAB CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)c1ccc(OCc2cccnc2)cc1 40091045 GVUBFOIILYZACT-SFHVURJKSA-N 403.504 2.205 0 40 HEAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(NC(=O)c2ccccn2)cc1 40115872 AAKHTVRHUPXROV-UHFFFAOYSA-N 407.430 2.233 0 40 HEAB CCCS(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](CC(=O)OC)c2ccc(C)cc2)C1 48326290 JJVJUHBZXGUTLO-ROUUACIJSA-N 410.536 2.167 0 40 HEAB COc1cccc(C(=O)Nc2ccc(-n3nnc(C(=O)NCC(F)(F)F)n3)cc2)c1 71004573 HKESETPNZSBLKH-UHFFFAOYSA-N 420.351 2.215 0 40 HEAB NC(=O)[C@@H]1CCCN(Cc2ccccc2NC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)C1 71850333 SRIQUYHEPJEBJS-QZTJIDSGSA-N 412.534 2.114 0 40 HEAB Cn1nc(C(=O)N2CCC[C@]3(COCCN(c4ncccn4)C3)C2)c2ccccc21 96076524 MMZDKGMTYNHCIY-QFIPXVFZSA-N 406.490 2.123 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)/N=c3/sccn3C)c2c1 102842823 OHJLVBAGULXFDZ-CZIZESTLSA-N 420.516 2.112 0 40 HEAB CC1CCN(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)CC1 106128660 MYDWIAONYJBNJJ-LJQANCHMSA-N 407.580 2.326 0 40 HEAB COc1cccc(OC)c1CNC(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222896754 XHSJVGIYIQEQHO-UHFFFAOYSA-N 418.515 2.394 0 40 HEAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc2c(c1)OCO2 223798938 ZCRTYBOFWKSKKW-QGZVFWFLSA-N 420.487 2.285 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)NCc2nc(-c3cccs3)no2)ccc1OC 223905643 FNWVBIGHNBVLCE-UHFFFAOYSA-N 422.488 2.035 0 40 HEAB COC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(NC(C)=O)cc1 224895301 AYCAEWPFQHREEL-UHFFFAOYSA-N 406.460 2.330 0 40 HEAB COc1ccc(OC[C@@H](C)NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)cc1 225070974 NYDTVEZFOAZECE-OAHLLOKOSA-N 422.503 2.054 0 40 HEAB COC[C@H](C)NC(=O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 408590323 FYQZBAMQNIUDCE-KRWDZBQOSA-N 404.532 2.291 0 40 HEAB COc1cc([C@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1ccc(C)cc1 409376469 YHVNLUSZOVHYBH-MRXNPFEDSA-N 407.430 2.197 0 40 HEAB CS(=O)(=O)CCN1C(=O)CC[C@@]12CCCN(c1ncnc3ccsc13)CC2 585100714 UPQSKZDNSRXLLD-GOSISDBHSA-N 408.549 2.087 0 40 HEAB COc1ccccc1CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CCCC2)cc1 1325800 PEEZPFUVKZADEX-UHFFFAOYSA-N 424.544 2.395 0 40 HEAB CCCCCNC(=O)[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(C)C 2149883 ZRQVVQQPODSECX-UWVAXJGDSA-N 402.539 2.308 0 40 HEAB biogenic COc1ccc(C(=O)CSc2nc(N)c(NC(=O)c3ccco3)c(=O)[nH]2)cc1 2712576 RIHNNKMFHFBGFV-UHFFFAOYSA-N 400.416 2.181 0 40 HEAB O[C@H](CNc1ccccn1)COc1ccc(OC[C@H](O)CNc2ccccn2)cc1 3169686 IWSFHQAHRDETLQ-QZTJIDSGSA-N 410.474 2.180 0 40 HEAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCCN3CCCC3=O)c2)C1 3258171 DFKMIPPSHMDSTO-HOTGVXAUSA-N 408.520 2.132 0 40 HEAB Cc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 3315909 DUSZCPUCRSMLMF-UHFFFAOYSA-N 416.499 2.253 0 40 HEAB CC[C@H](Sc1ccc2nnc(CCNC(=O)c3ccc(C)cc3)n2n1)C(=O)OC 4358496 KYRKEGKCNZGPRW-HNNXBMFYSA-N 413.503 2.449 0 40 HEAB C[C@@H]1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)C1 4930107 LYFGVOCNTDEBCV-CQSZACIVSA-N 415.925 2.367 0 40 HEAB Cc1ccc(Cn2c(CN3C[C@@H](C)C[C@@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)cc1 4930222 SJDZNNBNTXVLQR-CALCHBBNSA-N 409.534 2.268 0 40 HEAB CC1(C)O[C@@H]2[C@H](O[C@@H](COC(=O)c3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)O1 4962215 OGNCPUNBBVIIJH-RQXXJAGISA-N 423.421 2.385 0 40 HEAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)COc1ccc2c(c1)CCC2 5241097 YXMVQYGOFAOEHB-UHFFFAOYSA-N 414.433 2.334 0 40 HEAB CN(C)CCCNC(=O)CSc1nc2ccccc2n1CC(=O)CCCN(C)C 5333804 DUQAJZYUNAWNGQ-UHFFFAOYSA-N 419.595 2.107 0 40 HEAB COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OC)c(Br)c2)C1=O 6169889 QWAGLJWYUCFWNN-BJMVGYQFSA-N 403.616 2.177 0 40 HEAB COc1cc(CNCCNC(=O)c2nonc2N)ccc1OCc1ccccc1C 9194467 ACHSKKYVUZAGBK-UHFFFAOYSA-N 411.462 2.067 0 40 HEAB CN(C(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2)[C@H]1CCS(=O)(=O)C1 9725046 MTFPBLWGILTCQX-ZDUSSCGKSA-N 421.496 2.110 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)n2nnnc2N1 10232048 AYQSKGOZVSJMOT-MRXNPFEDSA-N 424.348 2.045 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 10662660 CHWKTIOGBMCNHD-UHFFFAOYSA-N 417.409 2.457 0 40 HEAB COc1ccc(CCn2c(SCC(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1 12531196 MDFCOFOURZLLPY-UHFFFAOYSA-N 402.520 2.433 0 40 HEAB CCCN(Cn1nc(Cc2csc(C)n2)oc1=S)[C@H]1CCS(=O)(=O)C1 12913898 ZEUFQPOPOWCHPT-ZDUSSCGKSA-N 402.567 2.418 0 40 HEAB CCn1c(SCc2noc(-c3ccc(OC)cc3)n2)nnc1N1CCOCC1 12943717 YEDKMACHDGEHRS-UHFFFAOYSA-N 402.480 2.486 0 40 HEAB COc1ccc(-c2nnc(S)n2CC(=O)Nc2cnc3c(c2)c(C)nn3C)cc1 12981044 OGOPKDJRMIPEAM-UHFFFAOYSA-N 409.475 2.471 0 40 HEAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCCc1ccc(S(N)(=O)=O)cc1 13004443 ZZKJKOKIDCEJIU-UHFFFAOYSA-N 416.478 2.248 0 40 HEAB COc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CCC(=O)O)cc2)cc1 13579036 WUCKPVKMOXPMRF-UHFFFAOYSA-N 400.387 2.294 0 40 HEAB C/C(=C/C(=O)Nc1ccc(SCC(=O)Nc2ccc(C(N)=O)cc2)cc1)C(=O)O 13579272 LZQDDKPXEJIBLZ-BENRWUELSA-N 413.455 2.486 0 40 HEAB CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N=c1[nH]c2ccccc2[nH]1 17304552 VUEVSMSKBAVQMS-QGZVFWFLSA-N 418.544 2.332 0 40 HEAB Cc1cc(Cc2cccc(F)c2)cc(C2CCN(C(=O)CN3CCNC(=O)C3)CC2)n1 19691725 QHIRJHXOQXMBOL-UHFFFAOYSA-N 424.520 2.258 0 40 HEAB CCN1CCC2(CC1)NC(=O)N(C1CCN(C(=O)CC3CCCCC3)CC1)C2=O 19699545 OPFMJWCLGBLAIG-UHFFFAOYSA-N 404.555 2.354 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc3ncn(C)c3c2)C1 19718395 HYJIJFPXMFWAIS-AWEZNQCLSA-N 417.491 2.218 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)c2ccc(NC(=O)C3CC3)cc2)c1 21683018 DXRQSCBBAAVFNL-UHFFFAOYSA-N 415.515 2.360 0 40 HEAB COc1ccc(N(CC(=O)N[C@@H](C)COc2ccccc2C)S(C)(=O)=O)cc1 22332634 BNYOMKNJXXCGKS-INIZCTEOSA-N 406.504 2.353 0 40 HEAB CC(=O)N1c2ccc(S(=O)(=O)NCCOc3ccc4c(c3)OCO4)cc2C[C@H]1C 23143707 PTAQJGNANBNBQO-CYBMUJFWSA-N 418.471 2.070 0 40 HEAB CN(C)S(=O)(=O)N1CCN(C(=O)c2cc3c(s2)-c2ccccc2CC3)CC1 25204557 VIUFUWIPXSQRNP-UHFFFAOYSA-N 405.545 2.078 0 40 HEAB CN(C)S(=O)(=O)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 25206635 LGDGUSLQMYQJSH-UHFFFAOYSA-N 401.532 2.159 0 40 HEAB COc1ccc(-c2csc3c2c(=O)n(C)c(=O)n3CC(=O)N2CCCCC2)cc1 32074748 WLWPDLJQUPDEFM-UHFFFAOYSA-N 413.499 2.450 0 40 HEAB COC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 32089774 DQQJMDYHWGWMGC-UHFFFAOYSA-N 421.450 2.151 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCCCN2CCc3ccccc3C2)cc1 32399167 RDVAEPUCDQEKME-UHFFFAOYSA-N 415.559 2.180 0 40 HEAB O=C(CSc1ncn[nH]1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 32680281 XOSCTRGJNJOTAF-UHFFFAOYSA-N 406.821 2.313 0 40 HEAB O=C(CN1CCN(C(=O)c2cccs2)CC1)Nc1ccccc1C(=O)NC1CC1 35413548 ZRPAOYABBWHZHR-UHFFFAOYSA-N 412.515 2.037 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3ccnc(N(C)C)c3)cc2)C[C@H](C)O1 40129100 WTCYHLLFBJPFND-GJZGRUSLSA-N 418.519 2.198 0 40 HEAB CCOc1ccccc1CNC(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 44844116 OKWLEDFAKRICQM-UHFFFAOYSA-N 406.504 2.485 0 40 HEAB COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=O)c2cccc(C)c2)CC1 48375056 IKBAYYYDQDMNPP-UHFFFAOYSA-N 420.487 2.138 0 40 HEAB COC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1c1ccccc1 57414278 MYCGFDSLFMQSER-OAQYLSRUSA-N 424.476 2.429 0 40 HEAB O=C(CN1CCN(Cc2ccc(Br)cc2F)CC1)N1CCSCC1 72272383 IEQPKXDFHFRAEZ-UHFFFAOYSA-N 416.360 2.281 0 40 HEAB CNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CN(C(=O)c2cnccn2)CCO1 72389037 XHMXHZHNGCIYEM-XMMPIXPASA-N 416.481 2.344 0 40 HEAB Nc1ncc(Br)cc1S(=O)(=O)Nc1ccc(Cn2cccn2)cc1 79108034 RRZSHTXEGQVYKH-UHFFFAOYSA-N 408.281 2.472 0 40 HEAB Cc1nn(C)c(C)c1S(=O)(=O)NCCn1nc(-c2ccccn2)c2c1CCCC2 96121527 MBCYLYQFNJXZQZ-UHFFFAOYSA-N 414.535 2.153 0 40 HEAB O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)NCCc1ccncc1 96223302 HJTLMQMUHYEDMC-KRWDZBQOSA-N 400.866 2.295 0 40 HEAB O=C(NCc1cccs1)c1cn(-c2nc(CN3CCOCC3)c3ccccn23)cn1 96267061 DUXHKLNKGTYJFF-UHFFFAOYSA-N 422.514 2.344 0 40 HEAB CC(C)OC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]54)[C@H]3C2=O)cc1 102082617 BGCYXUCMXXMRBQ-ZLDOSZBNSA-N 408.454 2.243 0 40 HEAB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)NCc1ccccc1N1CCOCC1)C(=O)C2 104057952 YHGUUPNIPNJQBV-LAUBAEHRSA-N 406.548 2.338 0 40 HEAB CCCCOC(=O)/C=C\C(=O)N1C[C@H](C)N(C(=O)/C=C\C(=O)OCCCC)C[C@@H]1C 104224140 MOKPUXYDMNIIEJ-AKVIFYCRSA-N 422.522 2.233 0 40 HEAB CN1C(=O)[C@H](C(=O)N2CCN(c3ccccn3)CC2)[C@H]2C[C@@]1(C)Oc1ccccc12 104856040 RZTXNSAWZSJWCV-XTQVGHSUSA-N 406.486 2.101 0 40 HEAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)c(OC)c1 224316718 FKYAKIUBHJARAJ-UHFFFAOYSA-N 420.443 2.167 0 40 HEAB COc1ccc(CCNC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)cc1 225806812 IAZMZWUKBCQSFP-UHFFFAOYSA-N 410.923 2.469 0 40 HEAB Cc1ocnc1C(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCCCC1 257256541 KLXWYHNJBCJQFH-JYBIWHBTSA-N 403.454 2.287 0 40 HEAB Cc1nonc1CNC(=O)C[C@H]1CCCN(C(=O)c2n[nH]c3c2CCCCCC3)C1 257330057 XMPIVUMGOWXYGY-OAHLLOKOSA-N 414.510 2.319 0 40 HEAB CN([C@H](C(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccccc1)S(C)(=O)=O 260815139 SPJROBPFTVAQEW-IBGZPJMESA-N 401.488 2.385 0 40 HEAB Cc1nc(Nc2nnc(C)s2)cc([C@H]2CCCCN2C(=O)/C=C/CN(C)C)n1 585292532 ODFRPYRMHYIIBP-MNDMWVCDSA-N 401.540 2.860 0 40 HEAB O=C(C[C@H]1C(=O)Nc2c(F)cccc21)N[C@@H](c1ccc(Cl)c(F)c1)c1nn[nH]n1 1138099623 BEYIKQLOQSVRST-BMIGLBTASA-N 418.791 2.463 0 40 HEAB OC[C@H]1O[C](n2cnc3c(NCCc4c[nH]c5ccccc45)ncnc32)C(O)=C1O 1560406044 BOPXCDPJDKHMDQ-CQSZACIVSA-N 407.410 2.018 0 40 HEAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(C)cc3)cc2C1=O 1941524 WZUFSKIDVREKOO-UHFFFAOYSA-N 410.426 2.423 0 40 HEAB Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2c1nc1n2CCCN1Cc1ccccc1 4038392 VFXGBAOPKLAYLT-UHFFFAOYSA-N 419.460 2.494 0 40 HEAB COc1cc(OC)cc(C2=NN3C(=NC(C)=C(C(N)=O)[C@@H]3c3cccc(OC)c3)N2)c1 4279801 RUYZZVAEQNSBGA-IBGZPJMESA-N 421.457 2.149 0 40 HEAB CC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 5223893 HDEDWNHZBWFQCB-WUYUHMRZSA-N 404.503 2.352 0 40 HEAB biogenic,in-vitro CN(C)S(=O)(=O)c1cc(NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1Cl 6024787 RYLMEXSVVUETOQ-UHFFFAOYSA-N 406.851 2.079 0 40 HEAB CCc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2=O)cc1 6081883 WNEZGSWZTSOBEV-YOEHRIQHSA-N 423.469 2.271 0 40 HEAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1nn(C)c(=O)c2ccccc12 6277863 WAANIQHDHZNBGY-UHFFFAOYSA-N 400.385 2.313 0 40 HEAB C[C@@H]1Cc2ccccc2N1C(=O)[C@@H](C)n1cc(S(=O)(=O)N2CCCC2)ccc1=O 8345205 IVYZVQWHHLVACM-HZPDHXFCSA-N 415.515 2.172 0 40 HEAB Cc1ccc(C)c(NCCCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)c1 9157053 NXOWCBCQEZXTRF-UHFFFAOYSA-N 406.284 2.305 0 40 HEAB CCCCn1c(=O)n(Cc2cc(-c3ccco3)on2)c(=O)c2c1ncn2CCOC 9337412 FKFYRBBLNUSBPH-UHFFFAOYSA-N 413.434 2.103 0 40 HEAB COC(=O)c1ccc(NCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 11125872 JXAILVANCKIPMK-SFHVURJKSA-N 402.472 2.105 0 40 HEAB CC(C)Oc1ccc(C(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)cc1 12762542 IUXSSSZYMFLUPS-UHFFFAOYSA-N 418.515 2.425 0 40 HEAB NS(=O)(=O)c1ccc(CNC(=O)c2cccc(OCc3cscn3)c2)cc1 12892480 VVGXSPCYPFQYMM-UHFFFAOYSA-N 403.485 2.300 0 40 HEAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)c1cccc(N2CCCC2=O)c1 14142395 OAPFEKNQYGBJSW-HSZRJFAPSA-N 403.438 2.390 0 40 HEAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(CN2CCCC2)cc1 14171393 BXVDQWDMMIYSDQ-HNNXBMFYSA-N 412.515 2.348 0 40 HEAB CSc1ncc(C(=O)O[C@@H](C)C(=O)NC(=O)NC2CC2)n1-c1ccc(F)cc1 14702331 OEAFAHVNRYKJKM-JTQLQIEISA-N 406.439 2.267 0 40 HEAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2ccc(-n3cnnn3)cc2)CC1=O 15646072 PGSYOJYWCRECFU-GFCCVEGCSA-N 412.837 2.316 0 40 HEAB CCc1ccc(N2C[C@H](C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1 16045774 XYIGISMTGWEKLW-QGZVFWFLSA-N 424.453 2.190 0 40 HEAB C[C@@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)N[C@@H]1CCS(=O)(=O)C1 18587185 STXUXAMAKAUGFJ-NXEZZACHSA-N 419.450 2.433 0 40 HEAB O=C(Cn1nc2c(cc1=O)CCc1nc(N3CCCC3)ncc1-2)Nc1ccccc1F 19350017 HCWIQHKKENIMBL-UHFFFAOYSA-N 420.448 2.177 0 40 HEAB COc1ccc(CN(Cc2ccnc(N3CCOCC3)n2)C2CCN(C)CC2)cc1 19664296 TVOFYFGNBUGTCM-UHFFFAOYSA-N 411.550 2.418 0 40 HEAB COc1ccc(CN(C)C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)cc1OC 20490289 FYKCNXFLQYLGCD-UHFFFAOYSA-N 406.504 2.437 0 40 HEAB COCC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)cc21 21756721 YPBFFLUSWPLKPJ-UHFFFAOYSA-N 417.487 2.371 0 40 HEAB Cc1cc(CNC(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)ccc1F 22131141 UZBYUDVQHUXVAU-UHFFFAOYSA-N 414.466 2.318 0 40 HEAB O=C(CSc1nnc(CCN2CCOCC2)o1)Nc1ccc(F)c(Cl)c1 22714110 VPBXGNFUWZTGJQ-UHFFFAOYSA-N 400.863 2.468 0 40 HEAB COc1cccc(C(=O)NCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1 25746992 CICKJZSLGAAQSA-UHFFFAOYSA-N 422.407 2.188 0 40 HEAB Cc1ccc(NC(=O)CN2CCN([C@@H](C)C(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)cc1 36446859 KNMNPHWAXTZLMF-ZCNNSNEGSA-N 400.567 2.444 0 40 HEAB CCOC(=O)C[C@H](c1ccccc1)C1CCN(S(=O)(=O)N2CCOCC2)CC1 40139350 IQECXZSTJFMCRX-LJQANCHMSA-N 410.536 2.012 0 40 HEAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)N1CCC(C)CC1 42365967 SBBUSHMFDMHZDX-GOSISDBHSA-N 404.507 2.425 0 40 HEAB CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cn1 44843103 VZHWZQSQIMNSOY-UHFFFAOYSA-N 403.504 2.244 0 40 HEAB O=C(NC[C@@H]([C@H]1CCOC1)N1CCOCC1)c1ccc(OCc2cccnc2)cc1 48265440 NQEPAPFZRVVXRV-UNMCSNQZSA-N 411.502 2.128 0 40 HEAB CNS(=O)(=O)c1ccc(NC(=O)c2ccc(NC(=O)NC3CC3)cc2)cc1C 58332812 PPRUKZOIXCWUCG-UHFFFAOYSA-N 402.476 2.439 0 40 HEAB COc1ccc(N2C(=O)CN(Cc3ccccc3Cl)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 63389703 UXLSSUGZOPDOBR-OALUTQOASA-N 420.918 2.363 0 40 HEAB CN(CC(=O)N1CCC[C@@H](C2OCCO2)C1)C(=O)c1ccc(Br)s1 69294148 NZPNHQGEEFNLBO-LLVKDONJSA-N 417.325 2.194 0 40 HEAB Cc1cc2cc3c(cc2n2c(=O)n(CC(=O)Nc4ccc(N(C)C)cc4)nc12)OCO3 72346989 PJXCUBJIDRWYES-UHFFFAOYSA-N 419.441 2.391 0 40 HEAB COC(=O)c1c(-c2ccccc2)csc1NC(=O)CNCCCN1CCOCC1 95011309 BRQKPRKVOQPZPO-UHFFFAOYSA-N 417.531 2.452 0 40 HEAB CCCCS(=O)(=O)NCC(=O)N(C)C1[C@H](C)CN(Cc2ccccc2)C[C@H]1C 95445104 NHBHQBAHBKXYAB-QZTJIDSGSA-N 409.596 2.321 0 40 HEAB O=C(C[C@H]1N=C(O)N(CCc2ccccc2)C1=O)N1CCO[C@H](c2ccccc2)C1 95472675 KQEIZPGCOOZGOY-UXHICEINSA-N 407.470 2.344 0 40 HEAB COc1ccc(C(=O)N[C@H](C(=O)O[C@H](C)C(=O)N2C[C@@H](C)O[C@H](C)C2)C(C)C)cc1 103448629 IJQHYXLLNDTRML-NNFUDEMPSA-N 420.506 2.017 0 40 HEAB COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1 103513477 CZFIZKOABJIXHJ-UAFMIMERSA-N 419.412 2.431 0 40 HEAB CN(Cc1nc(-c2cccs2)no1)C(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O 223627545 RQVNWVDZKQJNGC-MRXNPFEDSA-N 420.516 2.389 0 40 HEAB Cc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)cc1 225027970 QTJPZPPFYDZFIW-UHFFFAOYSA-N 405.501 2.313 0 40 HEAB CCCSc1nnc(NC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)s1 225288281 FPPAWHKEIAGTFG-UHFFFAOYSA-N 416.550 2.454 0 40 HEAB CNC(=O)[C@@H]1CN(C(=O)c2ccccc2CN2CCCC2)CCN1Cc1ccccc1 257206409 BDGNHKRPEAXDAR-QHCPKHFHSA-N 420.557 2.355 0 40 HEAB O=C1N[C@H]2OCCC[C@H]2[C@H](c2cccc(CNC(=O)c3cc4c(nc3O)CCC4)c2)N1 257304415 SLNYYDZYLCHILL-BPXKWBHBSA-N 422.485 2.313 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(COc3ccccc3)(CC(N)=O)CC2)cc1 257315092 UZWUTVXIFRVING-UHFFFAOYSA-N 418.515 2.421 0 40 HEAB O=C(CCn1cnnn1)N1CCO[C@H](c2cccc(Cc3ccccc3Cl)n2)C1 257338843 YZDSMBWCHLYVIR-IBGZPJMESA-N 412.881 2.303 0 40 HEAB c1ccc(CN2CCO[C@]3(CCCOC3)C2)c(CN2CCO[C@@]3(CCCOC3)C2)c1 510602678 QENFPNCNXSYOSQ-PSWAGMNNSA-N 416.562 2.449 0 40 HEAB COC1(C)CN(C[C@H]2CC3(CCN(S(=O)(=O)c4ccccc4C)CC3)CO2)C1 585104256 OVLQQGCZEGCPHZ-GOSISDBHSA-N 408.564 2.276 0 40 HEAB Cc1ccc(OCC(=O)N2CCC3(CC2)CO[C@@H](CN2CCC[C@H]2CO)C3)cc1 585104922 XGJRWUVEQBSTTK-PZJWPPBQSA-N 402.535 2.228 0 40 HEAB COc1cc(C)c(S(=O)(=O)N2C[C@@H]3CN(c4ncnc(C)c4C)C[C@@H]3C2)cc1C 1888906516 FSYAEDOMQUGRCE-HDICACEKSA-N 416.547 2.476 0 40 HEAB O=C(NC1CCCCC1)[C@@H]1C[C@]2(CO1)CN(Cc1ncc(C(F)(F)F)[nH]1)CCO2 2056225878 DTXPTBGKECCLFW-KBXCAEBGSA-N 416.444 2.237 0 40 HEAB COC(=O)CSc1nnc2n(CC(=O)NC3CCCCC3)c3ccccc3n12 1325797 KCXYFMFAZILCTO-UHFFFAOYSA-N 401.492 2.398 0 40 HEAB CCc1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1 2257920 GQAVILWKEUIYGR-CPNJWEJPSA-N 405.479 2.221 0 40 HEAB COCC(=O)N1CC[C@@H]2[C@H]1C(=O)N(c1ccc(OC)cc1)C(=O)N2Cc1ccccc1 4236396 CWMOFFFACXUYQJ-CTNGQTDRSA-N 423.469 2.280 0 40 HEAB biogenic,in-vitro COc1ccc(C)cc1-n1c(C)c(C)n2c3c(=O)n([C@H](C)C(C)=O)c(=O)n(C)c3nc12 4912342 XBOFPTOAQAKPTP-CQSZACIVSA-N 423.473 2.222 0 40 HEAB COCCCn1c(=O)c2ccccc2n(CC(=O)N2CCCc3ccccc32)c1=O 4999978 DWQKTCHAWGYZKG-UHFFFAOYSA-N 407.470 2.179 0 40 HEAB COCc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 6905801 PDXVYYSFDNSTBA-UHFFFAOYSA-N 420.487 2.303 0 40 HEAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@H](CCc2ccccc2)C1=O 7158775 XEFBWYKMZGWDSG-KRWDZBQOSA-N 420.469 2.304 0 40 HEAB O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)Nc1ccc2c(c1)OCCO2 9183825 MJSJTFAYZKCXCD-UHFFFAOYSA-N 410.430 2.345 0 40 HEAB CCOC(=O)c1cc(NC(=O)Cn2c(=O)cnc3ccccc32)cc(C(=O)OCC)c1 9222454 XMIBWCZTKFMUHA-UHFFFAOYSA-N 423.425 2.389 0 40 HEAB O=C(CNC1=NS(=O)(=O)c2ccccc21)Nc1ccc2c(c1)OC1(CCCC1)O2 9337028 BJPXDQLXLVKQSC-UHFFFAOYSA-N 413.455 2.405 0 40 HEAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1ccc(-c2ccc(F)cc2)s1 9591268 KYVKDRIWWZHEKT-HNNXBMFYSA-N 424.519 2.320 0 40 HEAB COc1ccccc1C(=O)NCCn1ncc2c(=O)n(Cc3ccccc3F)cnc21 12071535 GSFAPGUIWFFMQG-UHFFFAOYSA-N 421.432 2.219 0 40 HEAB Cc1ccc2c(c1)C(=O)NC[C@@]1(CCC(=O)N([C@H](C)C(=O)NC3CCCC3)CC1)O2 12086647 LSYDOLSQNMOPPH-MWTRTKDXSA-N 413.518 2.316 0 40 HEAB Cc1ccc(-c2csc(NC(=O)c3cnc4c(c3)c(=O)n(C)c(=O)n4C)n2)s1 12778374 YIABUDSAEUSLPD-UHFFFAOYSA-N 413.484 2.378 0 40 HEAB CN(C)S(=O)(=O)c1cccc(C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)c1 12811558 PTSSVPIAAFUYGV-UHFFFAOYSA-N 424.906 2.334 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1 12885605 OJVWAZCDWGIDFR-UHFFFAOYSA-N 401.847 2.231 0 40 HEAB Cc1cccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)CC2)c1 12927605 LQCSNDYPZKYDOX-NLWGTHIKSA-N 407.580 2.242 0 40 HEAB Cc1csc2c(=O)n3c(nc12)CCN(C(=O)CCN(C)Cc1cccnc1)CC3 13227981 VCRGDNAZXFMBGP-UHFFFAOYSA-N 411.531 2.068 0 40 HEAB CN(C)CCCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 13613906 IHNCHIHHFCFEFR-UHFFFAOYSA-N 415.865 2.193 0 40 HEAB C[C@H](OC(=O)c1ccc2c3c(cccc13)CC2)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 14196701 BPLYOGKMKOLPMT-XJKSGUPXSA-N 401.484 2.129 0 40 HEAB Cc1nccn1-c1ccccc1CNC(=O)CN(c1ccccc1F)S(C)(=O)=O 20484744 JCPPFQUUPQTLED-UHFFFAOYSA-N 416.478 2.402 0 40 HEAB COC(=O)c1ccc(CN2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)cc1 24867966 QVISQVSMVIPABW-UHFFFAOYSA-N 416.499 2.182 0 40 HEAB O=C(Nc1snnc1C(=O)N1CCC(Cc2ccccc2)CC1)N1CCOCC1 25183801 YVFRERPNJOCFNC-UHFFFAOYSA-N 415.519 2.497 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)N[C@@H](C)c3ccccc3)CC2)c1 34867794 AEHFWPASJDVQSK-IBGZPJMESA-N 415.559 2.487 0 40 HEAB COc1cc([C@@H]2NC(=O)N[C@@](O)(c3cccs3)[C@H]2C(=O)C(F)(F)F)ccc1O 35099407 YVLUXFJDSHWBQV-DVOMOZLQSA-N 416.377 2.409 0 40 HEAB Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)NC3CCCCC3)CC2)c(C)c1 36398663 RRGSMKIPPOTZRY-UHFFFAOYSA-N 407.580 2.367 0 40 HEAB CCCCc1cc(=O)oc2c(C)c(OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)ccc12 40267573 NZOOCXJNQGBJMM-MRXNPFEDSA-N 421.515 2.468 0 40 HEAB Cn1cc(-c2nc(C(=O)Nc3ccc(N4CCCS4(=O)=O)cc3)cs2)cn1 44954694 RXNVFKCPBCAJTE-UHFFFAOYSA-N 403.489 2.336 0 40 HEAB O=C(NCc1ccnc(N2CCOCC2)c1)Nc1ccc(CN2CCOC2=O)cc1 57992766 DLNLSUSVKPHKOS-UHFFFAOYSA-N 411.462 2.192 0 40 HEAB CCOC(=O)c1cc(NC(=O)COc2ccc(C(N)=O)cc2)cc(C(=O)OCC)c1 58061536 RPYUYXQRRYXSJT-UHFFFAOYSA-N 414.414 2.156 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@](O)(c2ccccc2)C2CC2)cc1N1CCCC1=O 70969172 LSBLQAZPLZNHGW-DEOSSOPVSA-N 421.497 2.474 0 40 HEAB COCCNc1cc([C@@H]2CCCN(C(=O)c3cccnc3)C2)nc(-c2cnccn2)n1 72391466 HRYXJYQZGFSMHF-QGZVFWFLSA-N 419.489 2.407 0 40 HEAB O=c1ccc(C2CC2)nn1CC1(O)C[C@@H]2CC[C@H](C1)N2Cc1ccc2c(c1)OCCO2 72394969 FPDBNVBGLJFXDQ-QRQCMCJISA-N 423.513 2.450 0 40 HEAB O=C(C[C@@H](CN1CCN(c2ccccn2)CC1)C(=O)O)Nc1ccc2cc[nH]c2c1 72404179 SDBMSGCOSCJDDU-KRWDZBQOSA-N 407.474 2.415 0 40 HEAB O=C(c1nnn(-c2ccc(C(F)(F)F)cc2)n1)N1CCN(c2ccccn2)CC1 77100390 KLVSJINATDHREN-UHFFFAOYSA-N 403.368 2.039 0 40 HEAB C[C@H](CC(=O)O)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 95955761 XHGNVPLRQMVULN-GFCCVEGCSA-N 402.900 2.498 0 40 HEAB O=C(NCC(=O)N1CCC(S(=O)(=O)Cc2ccco2)CC1)OCc1ccccc1 96099538 MZYKRDUYVMRXCF-UHFFFAOYSA-N 420.487 2.112 0 40 HEAB C[C@@]12CC[C@H](C[C@@H]1C(=O)NCCN1CCCCC1)[C@]1(C2)NC(=O)c2cccnc2N1 100208293 HRJRKHBJKIHOJX-VIRUWPMXSA-N 411.550 2.362 0 40 HEAB COc1ccc(/C=C/C(=O)NC(=S)N2CCN(c3ccccn3)CC2)cc1OC 100309875 LICXTCHGINAAJW-VQHVLOKHSA-N 412.515 2.335 0 40 HEAB CN1C(=O)[C@@H](C(=O)N2CCN(c3ccccn3)CC2)[C@H]2C[C@@]1(C)Oc1ccccc12 101368223 RZTXNSAWZSJWCV-KPDCDPCYSA-N 406.486 2.101 0 40 HEAB COc1cc(CN2Cc3ccccc3C[C@@H]2C(=O)N2CCOCC2)cc(OC)c1O 199431396 FWAYTLOODUDDRG-LJQANCHMSA-N 412.486 2.195 0 40 HEAB CCCc1ccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1 223937519 CEGUENCJLWALHD-UHFFFAOYSA-N 419.547 2.447 0 40 HEAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)c1 225613277 RNXPUWHZRSIGDF-CQSZACIVSA-N 421.519 2.437 0 40 HEAB Oc1cccnc1CN1CC[C@]2(COCc3cnc(NCC4CCOCC4)nc32)C1 248069862 XODVTMLTGWOKQK-JOCHJYFZSA-N 411.506 2.090 0 40 HEAB Cc1nonc1NC(=O)CN1CCC[C@H](c2ccc(-c3cccc(C(N)=O)c3)cn2)C1 257243368 IGPZBGUUJYFWOQ-SFHVURJKSA-N 420.473 2.357 0 40 HEAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(C[C@H]4NC(=O)NC4=O)cc3)CC2=O)c1C 535830290 XTDWNLBLHNXYLB-FUHWJXTLSA-N 420.469 2.046 0 40 HEAB COCCN1C(=O)C[C@@H](CNC(=O)Cc2ccccc2F)[C@@H]1c1cnn(C(C)C)c1 583615016 PBXZBSCPSRFJGL-HTAPYJJXSA-N 416.497 2.498 0 40 HEAB O=S(=O)(c1ccc2c(c1)CCO2)N1CC[C@H](COc2ccc(C3CC3)nn2)C1 1888903763 UGCVAGNWKDXNGQ-AWEZNQCLSA-N 401.488 2.379 0 40 HEAB O=C(NCc1ccc(F)cc1)c1cn(C[C@@H]2CC(=O)N(Cc3ccccc3)C2)nn1 1888944422 JCRJRAPBQNWPOQ-GOSISDBHSA-N 407.449 2.396 0 40 HEAB O=S(=O)(NCc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 920875 YAMHFTSIWCOZHI-UHFFFAOYSA-N 412.508 2.479 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccnn3CC)c(=O)n2[C@@H]1c1ccccc1 2787678 BMWFTIAKJHWPLY-XEYRCQSKSA-N 422.510 2.015 0 40 HEAB CCCS(=O)(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccccc2)C1 3841315 IXKBWWVYAPKLDD-DOTOQJQBSA-N 415.515 2.260 0 40 HEAB biogenic,in-vitro O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=CNN1CCCC[C@@H]1c1cccnc1 3999765 YVIMYHFZDADHDL-LJQANCHMSA-N 405.458 2.276 0 40 HEAB biogenic CC(C)N1CCc2c(sc(NC(=O)[C@H]3COc4ccccc4O3)c2C(N)=O)C1 4088590 OCDWHYKUQSCUCR-OAHLLOKOSA-N 401.488 2.392 0 40 HEAB COc1ccc(CNC(=O)c2nnn(CC(=O)Nc3ccc(C)cc3C)c2N)cc1 5043086 GDXVYAVBUXKCER-UHFFFAOYSA-N 408.462 2.054 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 6267087 YZCQWXSQVCKTDS-INIZCTEOSA-N 405.495 2.150 0 40 HEAB COc1ccc(COC(=O)CCCNC2=NS(=O)(=O)c3ccccc32)cc1F 6944732 SHTKCHTZDAIJOZ-UHFFFAOYSA-N 406.435 2.396 0 40 HEAB O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NOCc1ccccc1 8096868 GZCOJKRYEDREQY-UHFFFAOYSA-N 413.293 2.366 0 40 HEAB CCc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(OC)cc3OC)c2N)cc1 9226860 WKFCZHHROIHTAT-UHFFFAOYSA-N 424.461 2.331 0 40 HEAB Cn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1nncs1 9289816 VUQKIJMBXSJDAY-UHFFFAOYSA-N 423.911 2.232 0 40 HEAB CC(=O)N1CCN(C(=O)CCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)CC1 9337299 KINGXKJMBHIBOV-UHFFFAOYSA-N 401.463 2.138 0 40 HEAB CN(Cc1ccccc1Br)C(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O 9378037 UBBALATTYMJBOT-UHFFFAOYSA-N 422.279 2.141 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccnc3)C2)cc1 9418421 IOKRFEPQLNSENK-HNNXBMFYSA-N 402.476 2.079 0 40 HEAB O=C(CCOc1ccc(Cl)cc1)N1CCN(c2ncc3c(n2)CCOC3)CC1 13266080 BUFBHEAECNNQTC-UHFFFAOYSA-N 402.882 2.320 0 40 HEAB C[C@H](Oc1ccc2c(c1)OCO2)C(=O)NCCn1nc(-c2ccccc2)ccc1=O 13604742 UIEDITCZMIZZRQ-HNNXBMFYSA-N 407.426 2.223 0 40 HEAB Cn1c(CCCNC(=O)[C@H]2CCCO2)nc2cc(NC(=O)c3cccnc3)ccc21 13730644 IZCULSCQYLYGGX-LJQANCHMSA-N 407.474 2.448 0 40 HEAB O=S1(=O)CC[C@@H](Cc2nnc(SC[C@H]3CN(Cc4ccccc4)CCO3)o2)C1 14200797 AAWQWFCPUUHAOD-DLBZAZTESA-N 423.560 2.040 0 40 HEAB O=C(/C=C/c1ccc2c(c1)OCCO2)N1CCN(CC(=O)N2CCCCCC2)CC1 14246446 NVVVITZNHVPNNM-SOFGYWHQSA-N 413.518 2.018 0 40 HEAB Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)cc1S(=O)(=O)N(C)C 14279054 DPRRSDLCVTWCAW-HNNXBMFYSA-N 405.451 2.449 0 40 HEAB COc1ccc(CN2CCC(O)(Cn3cnc4ccccc4c3=O)CC2)cc1OC 19560847 KGXGLVWHWIAQTB-UHFFFAOYSA-N 409.486 2.441 0 40 HEAB COc1ccc(-c2cnc(N(C)C)nc2[C@@H]2CN(C(=O)c3c[nH]nc3C)CCO2)cc1 19692810 WBLRTLFCNYZLGJ-IBGZPJMESA-N 422.489 2.463 0 40 HEAB COc1cccc(C(=O)N2CCCC[C@@H]2C2CCN(C(=O)Cn3cncn3)CC2)c1 19746686 QRQUAAAOJSQEIF-HXUWFJFHSA-N 411.506 2.220 0 40 HEAB CCc1nc2sc([C@H](c3ccc(C)cc3)N3CCN(CCO)CC3)c(O)n2n1 22578275 NFVYLSPEAREJNW-KRWDZBQOSA-N 401.536 2.067 0 40 HEAB CCOC(=O)N1CCN(C(=O)CSc2nncn2-c2ccc(C)c(C)c2)CC1 24584593 RIUHJJXTRDHNSL-UHFFFAOYSA-N 403.508 2.277 0 40 HEAB CN(C)S(=O)(=O)c1ccc(OCCn2nnc(-c3cccc(Cl)c3)n2)cc1 24711440 RWVCSXVWWNPWDX-UHFFFAOYSA-N 407.883 2.323 0 40 HEAB COCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OC(=O)c2ccco2)cc1 26841110 RSDOYSOCYPNBRX-QGZVFWFLSA-N 416.455 2.481 0 40 HEAB COc1ccc(CNC(=O)c2cc(-n3cnnn3)ccc2Br)cc1OC 32091742 DRHKLZIKGCCYIK-UHFFFAOYSA-N 418.251 2.372 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCc2ccccc21 35336511 WSTTYIOAPSPHTM-UHFFFAOYSA-N 419.934 2.236 0 40 HEAB COc1ccc([C@@H](C)NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1OC 38772243 XQGAUDBEAMWHHQ-CYBMUJFWSA-N 410.467 2.486 0 40 HEAB Cc1nc(-c2ccccc2)sc1CC(=O)N1CCN(S(=O)(=O)C2CC2)CC1 42384089 SQOABNKPEZQCHR-UHFFFAOYSA-N 405.545 2.297 0 40 HEAB CC(=O)N1CCCN(C(=O)[C@@H]2CC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1 47934559 NZXZYKGFEXRQNZ-MRXNPFEDSA-N 411.424 2.135 0 40 HEAB COC(=O)[C@@H]1CC(=O)N(c2ccccc2N2CCN(C(=O)c3ccccc3)CC2)C1 57354572 NWPNPECAGCAPMA-GOSISDBHSA-N 407.470 2.175 0 40 HEAB Cc1cc2nn(CC(=O)N3CCC(C)CC3)c(=O)n2c(N2CCc3ccccc3C2)n1 57505743 SPTOGRVOMLIKIJ-UHFFFAOYSA-N 420.517 2.021 0 40 HEAB Cc1ccc(C)c(NC(=O)Cn2c(=O)n(C)c(=O)c3sc(N4CCCC4)nc32)c1 57520585 CNFCFMKPFRSRDU-UHFFFAOYSA-N 413.503 2.012 0 40 HEAB O=C(C[S@@](=O)Cc1ccc(F)cc1Cl)N1CCN(C(=O)c2ccco2)CC1 58159911 QTHAQZXWMBKTBG-HHHXNRCGSA-N 412.870 2.305 0 40 HEAB C[C@]1(C2CCN(C(=O)Nc3nnc(-c4ccccc4)s3)CC2)NC(=O)NC1=O 72306253 VMSHLNWROLGURW-GOSISDBHSA-N 400.464 2.047 0 40 HEAB CC(=O)Nc1ccc(C(=O)CN2CCC[C@]3(CNC(=O)c4ccccc4O3)C2)cc1 72334243 ACJLIIMHDJJEFU-QHCPKHFHSA-N 407.470 2.485 0 40 HEAB O=C1CNC(=O)N1CCCC(=O)N1CCC[C@H]1c1ccc(Nc2ccccn2)cn1 72353108 XYENKFKBCGGSOM-KRWDZBQOSA-N 408.462 2.216 0 40 HEAB O=C(CN1CCC[C@@H](c2cc(C(=O)NC3CCCC3)[nH]n2)C1)Nc1nccs1 72380607 IDHBTVIWPZBLAB-CYBMUJFWSA-N 402.524 2.357 0 40 HEAB COCCn1nc([C@H]2CCCN(C(=O)c3cccc(OC)c3)C2)n(C2CC2)c1=O 77150347 WMAWHTWXZBUMFS-INIZCTEOSA-N 400.479 2.055 0 40 HEAB COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N3CCc4ccccc4C3)C2=O)cc1 96221174 ZIAZWHBXBJJRQY-FQEVSTJZSA-N 407.470 2.133 0 40 HEAB biogenic C[C@@H]1CC(C)(C)C[C@](CO)(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)C1 97138429 IPIFHXCDSUNYAH-FOIQADDNSA-N 411.568 2.117 0 40 HEAB COc1cccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1 100203923 YGCDOUMFPHRBGL-QPXQOZNCSA-N 421.428 2.266 0 40 HEAB COC(=O)c1ccc(NC(=O)C(=O)NCc2ccc([C@@H](O)c3ccco3)s2)cc1 206688096 ZJPXFAWFMZGZSB-KRWDZBQOSA-N 414.439 2.464 0 40 HEAB O=C(NCC(=O)N1CCC[C@H](S(=O)(=O)c2ccc(F)cc2)C1)c1ccccc1 207983866 ZXITUPLAWSLBHO-SFHVURJKSA-N 404.463 2.020 0 40 HEAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccccc2F)S(C)(=O)=O)c1 223293393 SCWYOHMMNUHATC-ZDUSSCGKSA-N 410.467 2.486 0 40 HEAB CCOc1ccc(N([C@@H](C)C(=O)NCCOc2ccccc2)S(C)(=O)=O)cc1 223706990 HWBDCOUBOSMPKV-INIZCTEOSA-N 406.504 2.435 0 40 HEAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCCO3)cc1 223939310 HLDTYOPDUXNGFK-UHFFFAOYSA-N 408.501 2.439 0 40 HEAB C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCc1nnc2ccc(-c3cccs3)nn12 238965723 YYAGBBDLNDPISV-LLVKDONJSA-N 402.480 2.382 0 40 HEAB CNc1nc([C@H]2CCN(S(=O)(=O)c3ccc(C)c(C)c3)C2)nc2c1CN(C)CC2 257244950 INLGVKAOBQLLAM-INIZCTEOSA-N 415.563 2.301 0 40 HEAB CO[C@@H]1CCN(CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)C[C@@]12CCCO2 257263183 LOTQOUGSBSQGTO-XLIONFOSSA-N 418.519 2.463 0 40 HEAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCC(N)=O)CCOCC2)cc1 257333213 YAQSJRGSGZVKFQ-UHFFFAOYSA-N 400.450 2.442 0 40 HEAB C[C@@H](C(=O)OCC(=O)Nc1cccc(Cl)c1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408655667 IBJJEWNOAFIWIV-UKTVDESPSA-N 404.850 2.241 0 40 HEAB Cc1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1Cl 408668792 VNVCGEHEIDQAGK-DHMYTKHGSA-N 416.861 2.326 0 40 HEAB COC(=O)c1ccc(CN2CCC(N3c4ccccc4N(C)S3(=O)=O)CC2)o1 575414161 AGGRHSPCRIYDET-UHFFFAOYSA-N 405.476 2.232 0 40 HEAB COCC(=O)N1CCN(C2CCCCC2)C[C@](O)(COc2cc(F)cc(F)c2)C1 585281991 DVUNPODYFXIOAS-OAQYLSRUSA-N 412.477 2.198 0 40 HEAB CNC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(C)=O)c1ccc(Cl)cc1 1584894904 FOHDLPGILHJFGA-MOPGFXCFSA-N 401.894 2.381 0 40 HEAB C[C@@H](NC(=O)NCc1cccc([C@]2(C)NC(=O)NC2=O)c1)c1cc2cnccc2o1 1678011194 ALIBJDKQYCZARG-GTJPDFRWSA-N 407.430 2.443 0 40 HEAB CC(C)n1c(N2C[C@H]3CN(S(=O)(=O)c4cnc[nH]4)C[C@H]3C2)nc2ccccc21 1888913764 IRQHUPUWBBGGQV-GASCZTMLSA-N 400.508 2.097 0 40 HEAB Cn1c(=O)c2c(-c3ccc4c(c3)OCO4)c3c(nc2n(C)c1=O)-c1ccccc1[C@@H]3O 780611 KCLNLDBPLQAPMG-FQEVSTJZSA-N 415.405 2.090 0 40 HEAB CN(C(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 3244772 QXVGCBVVXKHUIY-UHFFFAOYSA-N 410.879 2.167 0 40 HEAB CCOC(=O)N1CCN(C(=O)COC(=O)c2cc(Cl)c(O)c(Cl)c2)CC1 3440802 FGRJJHSFBGHOOY-UHFFFAOYSA-N 405.234 2.157 0 40 HEAB O=C(CCCc1ccccc1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1 4323194 MVWVXJYWAKVHHS-UHFFFAOYSA-N 415.559 2.278 0 40 HEAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1 4469054 GPGSNPYIPJHKSE-UHFFFAOYSA-N 405.428 2.069 0 40 HEAB COC(=O)c1cccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C)C4)c1 5183115 ZOCAKJGVPKJPMM-NSHDSACASA-N 412.471 2.403 0 40 HEAB CCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 5209463 MFDKRLIQUMFARA-RBUKOAKNSA-N 423.469 2.233 0 40 HEAB COc1cc(OC)cc(-c2nnc(NC(=O)c3ccccc3S(C)(=O)=O)o2)c1 5223033 VPKGITDGBUWPDT-UHFFFAOYSA-N 403.416 2.410 0 40 HEAB COc1ccc([C@]2(C)NC(=O)N([C@H](C)C(=O)NCc3ccccc3)C2=O)cc1OC 9515102 ADOCKBIMVPMKLS-PEBXRYMYSA-N 411.458 2.176 0 40 HEAB O=C(CN1C(=O)NC2(CCCC2)C1=O)NC1CCN(Cc2ccc(Cl)cc2)CC1 9596738 OGVKNHZZKZHAFO-UHFFFAOYSA-N 418.925 2.285 0 40 HEAB CNc1snc(C)c1C(=O)OCC(=O)NCC(=O)Nc1cccc(Cl)c1C 10029549 SMORZJJYRDFNJC-UHFFFAOYSA-N 410.883 2.367 0 40 HEAB C[C@]1(NC(=O)CSc2nnc(Nc3ccccc3F)s2)CCS(=O)(=O)C1 10077301 IDXFUCRIMRLKME-HNNXBMFYSA-N 416.525 2.206 0 40 HEAB O=C1NC2(CCN(C(=O)[C@@H]3CC(=O)N(C4CCCCC4)C3)CC2)Oc2ccccc21 12183553 QWEDUNMKYCWWBS-MRXNPFEDSA-N 411.502 2.309 0 40 HEAB COc1ccc(N(CC(=O)N2CCCc3ccccc32)S(C)(=O)=O)cc1OC 13632446 ITIWWDCEVDFOOT-UHFFFAOYSA-N 404.488 2.449 0 40 HEAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(CN2CCCC2)cc1 14171391 BXVDQWDMMIYSDQ-OAHLLOKOSA-N 412.515 2.348 0 40 HEAB CCOc1ccc([C@H]2C/C(=C3\C(=O)N=C(O)N(Cc4ccccc4)C3=O)NN2)cc1 17043980 FBZCIFFHRFHVGC-JLMFCZBYSA-N 406.442 2.361 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21)Nc1cccc(F)c1 18162406 XTGYYZWLJJFELT-JKSUJKDBSA-N 401.785 2.411 0 40 HEAB COc1cccc(CC(=O)N2CCC[C@@H]2c2nc3c(c(=O)[nH]2)CN(C(C)C)CC3)c1 19448273 PXTVPVWEDUCVFD-HXUWFJFHSA-N 410.518 2.451 0 40 HEAB CN(C)C(=O)c1sc2ncccc2c1[C@@H]1CCN(S(=O)(=O)N2CCCC2)C1 19702288 KONTXJTVFRZRKI-CYBMUJFWSA-N 408.549 2.128 0 40 HEAB Cc1noc(C)c1CC(=O)N1CCC(c2ccc(C(=O)N3CCOCC3)cn2)CC1 19708283 HYMIJBQOAGRQFR-UHFFFAOYSA-N 412.490 2.108 0 40 HEAB CNC(=O)c1cnc(C2CCN(C(=O)CCc3cc(OC(C)C)no3)CC2)nc1C 19766447 BWHDJYQORUKGJJ-UHFFFAOYSA-N 415.494 2.259 0 40 HEAB O=C(C[C@@]1(O)C(=O)N(CN2CCOCC2)c2ccccc21)c1ccccc1Cl 19991233 CKEGFNDPIFRAEJ-NRFANRHFSA-N 400.862 2.437 0 40 HEAB Cc1ccc(OC[C@H](C)NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 22368241 MPOWDQBRPPUSEP-HNNXBMFYSA-N 420.487 2.073 0 40 HEAB CCOc1ccc(-c2cn3c(CC(=O)NCCN4CCOCC4)csc3n2)cc1 22852765 OYEPFNWKOAMZKP-UHFFFAOYSA-N 414.531 2.452 0 40 HEAB O=C(CSC1CCCC1)NCc1ccccc1CS(=O)(=O)N1CCOCC1 22934375 CUFMFUKSVHKBRE-UHFFFAOYSA-N 412.577 2.141 0 40 HEAB COCCNS(=O)(=O)c1ccc(C)c(C(=O)N[C@@H]2CCOc3ccccc32)c1 25179163 YSODFOAMMJNTJV-GOSISDBHSA-N 404.488 2.173 0 40 HEAB O=C(NCC(F)(F)F)[C@H]1CSCN1S(=O)(=O)c1ccc(F)cc1Cl 26962781 DQJVLCLDLRRZDS-SECBINFHSA-N 406.810 2.221 0 40 HEAB CS(=O)(=O)Nc1cccc(NC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)c1 31980038 XFSZRPTTWNBVIW-UHFFFAOYSA-N 402.881 2.367 0 40 HEAB CN(C)C(=O)[C@@H]1CN(C(=O)CCCn2c(=O)oc3ccccc32)c2ccccc2O1 32810594 BOOUZZOKBIVOKF-IBGZPJMESA-N 409.442 2.257 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](C(N)=O)c2ccccc2)ccc1F 32869134 HUUHUHCIPGPIFK-QGZVFWFLSA-N 408.451 2.240 0 40 HEAB O=c1[nH]c2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)c3ccccc3)cc2[nH]c1=O 32876603 BMUAFVJERJKYGN-LJQANCHMSA-N 421.478 2.479 0 40 HEAB O=C(NC1CCN(Cc2nnnn2CCc2ccccc2)CC1)c1cccc(F)c1 35291833 PJIUQZKEUCXMFT-UHFFFAOYSA-N 408.481 2.449 0 40 HEAB COc1ccc(CNc2nnc(SCC(=O)N[C@@H]3CCCCNC3=O)s2)cc1 40127809 AHHDSEQTNSTETO-CQSZACIVSA-N 421.548 2.036 0 40 HEAB C[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(F)c(F)c1)CC(=O)N2 40390361 RNWJCUIFDKEVKX-PWSUYJOCSA-N 417.416 2.491 0 40 HEAB O=C(NCc1ccccn1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 44886562 ROWXAXAZBNEHJU-IBGZPJMESA-N 401.532 2.372 0 40 HEAB CN(C)C(=O)Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1 45961338 KDEWWFJUBYSQDW-HNNXBMFYSA-N 409.442 2.038 0 40 HEAB O=C(OCc1cccc(F)c1)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 57502261 LJLMEAPWEDRUGZ-WBVHZDCISA-N 413.854 2.346 0 40 HEAB Cc1ccc(C(=O)N2CCN(C(=O)c3cc(C)ccc3NS(C)(=O)=O)CC2)cc1 60093515 AKNXHVWBVHPKSR-UHFFFAOYSA-N 415.515 2.273 0 40 HEAB C[C@H]1[C@H](C)CCCN1C(=O)CN1CC[C@@]2(CCC1=O)CNC(=O)c1ccccc1O2 72328001 JZQKCDLFTMIKTI-DGGJZMOXSA-N 413.518 2.207 0 40 HEAB Cc1nc(CN(C)C(=O)c2cnn(C)c2)nc2c1CCC(=O)N2CCc1ccccc1 72371011 KQYHNZAVLWCQLM-UHFFFAOYSA-N 418.501 2.313 0 40 HEAB CN(C)C[C@H]1COc2ccccc2CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CC1 72394859 NHLBVQOKHNKKMB-FCHUYYIVSA-N 421.541 2.475 0 40 HEAB COc1ccc(NC(C)=O)cc1NC(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1 84774052 DUJDEROYZVCLNV-UHFFFAOYSA-N 412.446 2.349 0 40 HEAB COc1ccc2[nH]cc(CCNC(=O)CC[C@@H]3NC(=O)N(Cc4ccco4)C3=O)c2c1 96221647 ABTOXISGMMXUSY-IBGZPJMESA-N 424.457 2.329 0 40 HEAB biogenic CC(C)COc1ccc(NC(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cn1 97135430 RSMBSJHZIMZMTJ-IAGOWNOFSA-N 411.524 2.316 0 40 HEAB COc1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(CN(Cc5ccco5)C(=O)[C@H]24)O3)cc(OC)c1 100950893 NVHODPDGIAIPHZ-LMVRJCEZSA-N 410.426 2.218 0 40 HEAB COC(=O)COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1C 107814329 UJIJZJOXSNDHOD-UHFFFAOYSA-N 418.515 2.053 0 40 HEAB C[C@]12CC[C@@H]3[C@@]45CC[C@@H](O)C[C@]4(O)CC[C@@]3(OC5=O)[C@@H]1CC[C@@H]2C1=CC(=O)OC1 119202426 MTQSAMMLWOELET-ISSHLEGWSA-N 402.487 2.264 0 40 HEAB CCc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1 224190292 HPRUDSMYLNEDHY-UHFFFAOYSA-N 423.510 2.196 0 40 HEAB O=C(Nc1nnc(S(=O)(=O)NCCOc2ccccc2)s1)c1ccccc1 225105278 BTNBEAIWKZXLAC-UHFFFAOYSA-N 404.473 2.148 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)N1CC(n2cc(COc3ccccc3)nn2)C1 225629064 JFZGLAWHSCXZPD-UHFFFAOYSA-N 407.430 2.352 0 40 HEAB CC(=O)N[C@@]1(C)C[C@@H](c2cn(CC(N)=O)c3ccccc23)O[C@@H]2[C@H]1CC=C(C)[C@H]2O 257332428 XXHGPKHBNJSLEJ-CQASOGEESA-N 411.502 2.179 0 40 HEAB O=C(CCn1cnc2ccccc21)NCc1ccccc1OCCN1CCOCC1 520108087 QINOMIPRMUMHRL-UHFFFAOYSA-N 408.502 2.454 0 40 HEAB C[C@@H](O)CNC(=O)C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O 524730583 OFDABAZOSZETQV-OCCSQVGLSA-N 411.410 2.246 0 40 HEAB biogenic O=C(NCC(F)(F)F)C1=NO[C@]2(CCCN(Cc3ncc(C(F)(F)F)[nH]3)C2)C1 585101104 DQEIEJHZLSCNLV-CYBMUJFWSA-N 413.322 2.218 0 40 HEAB COCC(=O)N[C@H]1[C@H](c2ccccc2)N(C(=O)c2ccc(OC)cc2)CC[C@@]1(C)O 604383355 ZSAGEHUMYCTQBN-QNWVGRARSA-N 412.486 2.165 0 40 HEAB biogenic,in-vitro Cc1ccnc(OC[C@]23CCC[C@H]2CN(S(=O)(=O)c2cn(C(C)C)cn2)C3)n1 1888897609 XRKMZZKUFMOEFF-QFBILLFUSA-N 405.524 2.432 0 40 HEAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CC[C@@H]2CN(c3ccccn3)C[C@H]21 1889213696 FKTDILJTCAWGQL-NVXWUHKLSA-N 401.488 2.142 0 40 HEAB COc1ccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCO3)c(OC)c1 932223 SLVKPGFXJGKLAQ-UHFFFAOYSA-N 415.431 2.139 0 40 HEAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NCCc2ccc(F)cc2)C1=O 2653676 DBRJRIKYCBRRFY-NRFANRHFSA-N 401.413 2.481 0 40 HEAB CC(C)[C@H](NC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccco1)C(=O)O 2949999 YEARSOVZWZNBTD-OLXGIWCBSA-N 400.387 2.005 0 40 HEAB NC(=O)NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2 3305332 WWWKVSPAYGPYIV-UHFFFAOYSA-N 411.443 2.009 0 40 HEAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N 4161153 BYUYHEYBASFCGO-CYBMUJFWSA-N 417.535 2.160 0 40 HEAB Cc1cc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc3ccccc3c2)no1 4512397 BXIWIMNOURXZGA-UHFFFAOYSA-N 402.428 2.482 0 40 HEAB COc1ccc(N2C(=O)C[C@@H](NC3CCN(C(=O)c4cccs4)CC3)C2=O)cc1 4738634 YSVFEJRCUTXNEO-QGZVFWFLSA-N 413.499 2.283 0 40 HEAB Cc1occc1-c1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)n1C 4948028 DXKSMILXAHXWNE-UHFFFAOYSA-N 415.475 2.053 0 40 HEAB CCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nc3ccccc3o1)n2CCOC 6657514 VGBXTJGNQPUIMN-UHFFFAOYSA-N 415.475 2.376 0 40 HEAB COC(=O)c1ccc(COC(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)o1 7981957 DHUYVECLRBRRJO-MPBGBICISA-N 406.435 2.246 0 40 HEAB Cc1[nH]c2ccc(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)cc2c1C 7985700 LSOCPVKTLPBGGU-UHFFFAOYSA-N 401.444 2.228 0 40 HEAB O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)NCc1ccc2c(c1)OCO2 8881117 LTMGHFMLXAOLTP-UHFFFAOYSA-N 401.507 2.146 0 40 HEAB O=C(CNc1cccc(S(=O)(=O)N2CCCCC2)c1)NC(=O)NC1CCCC1 9220373 DUMGWRZWVFNDNM-UHFFFAOYSA-N 408.524 2.042 0 40 HEAB CC(C)n1cc(C(=O)N2CCC3(CC2)C[C@]2(CO3)NC(=O)c3ccccc3N2)cn1 12085470 WHEFNBIFCQVZPW-JOCHJYFZSA-N 409.490 2.411 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCCCOc2ccc(F)cc2)cc1 12393017 WKTIUVAHAGWDIF-HNNXBMFYSA-N 424.494 2.477 0 40 HEAB COc1ccc([C@H](NC(=O)c2nn(C)c(=O)c3ccccc23)c2nccn2C)cc1 12560335 GJSXBYCTDUACCO-SFHVURJKSA-N 403.442 2.195 0 40 HEAB Cc1c(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cccc1-n1cnnn1 12890794 ZECBPWVPVRDZRB-UHFFFAOYSA-N 420.454 2.271 0 40 HEAB Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)NCc1ccccc1CN(C)C 12917926 HQROQANIKVSLKT-UHFFFAOYSA-N 401.532 2.427 0 40 HEAB O=C(C1=Cc2ccccc2OC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12930112 PQCQUXJSSMAJIA-UHFFFAOYSA-N 402.447 2.135 0 40 HEAB CSc1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1 13648858 ZTXUMBXXGIHUBY-UHFFFAOYSA-N 412.558 2.410 0 40 HEAB COCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H](C(=O)c1cccs1)N1c3ccccc3C=C[C@H]21 13654303 CSEZIKXGSARMAM-QXCFHYIPSA-N 408.479 2.463 0 40 HEAB C[C@H]1CCCC[C@H]1NC(=O)NC(=O)CN1CCC(C(=O)NCc2ccccc2)CC1 16396506 IYOCMDOYKLQATE-FXAWDEMLSA-N 414.550 2.419 0 40 HEAB Cc1nc(C)n(CCC(=O)N2CCO[C@@H](c3nccnc3-c3cccc(F)c3)C2)n1 19693208 OQBIQHPMQPPLGY-GOSISDBHSA-N 410.453 2.481 0 40 HEAB COc1ccc(CNC(=O)[C@H]2CN(C(=O)c3ccccc3)Cc3cn(C)nc32)cc1 19701525 VMMWWOYRMIZHMW-FQEVSTJZSA-N 404.470 2.485 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1 19720307 VOENVVZUKFYGOI-SFHVURJKSA-N 401.532 2.006 0 40 HEAB COc1ccc(CNC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)cc1OC 20042371 MUEQABQZWMPFJH-UHFFFAOYSA-N 406.504 2.403 0 40 HEAB COc1ccc(S(=O)(=O)NCCCN2C[C@@H](C)C[C@H](C)C2)cc1N1CCCC1=O 20495060 CIRHWBXOOKCECU-IRXDYDNUSA-N 423.579 2.468 0 40 HEAB O=C(C1CC1)N1CCN(C(=O)[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)CC1 20738879 QGLPXVPZCUXATC-AWEZNQCLSA-N 409.408 2.139 0 40 HEAB CCN(c1cc(OC)c(OC)cc1C(=O)NCCc1ccccc1)S(C)(=O)=O 22251816 PSXUPKJFIRJKAV-UHFFFAOYSA-N 406.504 2.462 0 40 HEAB O=C(Nc1ccc(Cn2cncn2)cc1)c1ccc(=O)n(CCOc2ccccc2)n1 23149628 DEICOWGEJMWNLJ-UHFFFAOYSA-N 416.441 2.214 0 40 HEAB Cc1cc(C)c(C)c(SCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1C 25510659 DWMVVSQRRROFSF-GOSISDBHSA-N 410.605 2.344 0 40 HEAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)N1CCN(c2cnccn2)CC1 26146393 LDQQBCMTBLYHQF-UHFFFAOYSA-N 408.506 2.135 0 40 HEAB CCN(CC)C(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCN(C)C3 31812163 JNHNWARTAWYISH-UHFFFAOYSA-N 403.552 2.185 0 40 HEAB Cc1nc2c(C(=O)NC3CC3)nc(-c3ccco3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616516 LGFVYRTVZGNSMJ-CYBMUJFWSA-N 400.460 2.252 0 40 HEAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCCC(=O)N2CCCC2)cc1 32721371 NCGIJGSYEQLPTD-UHFFFAOYSA-N 404.470 2.436 0 40 HEAB NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl 32910346 HFGPDDSGMQPCPI-UHFFFAOYSA-N 408.863 2.124 0 40 HEAB O=C(CCC1=NS(=O)(=O)c2ccccc2N1)N1CCN(Cc2ccccc2)CC1 33249999 IDSKDSDWEPBWGN-UHFFFAOYSA-N 412.515 2.324 0 40 HEAB O=C(CCC(=O)N1CCN(CC(=O)N2CCCC2)CC1)c1ccc2c(c1)CCCC2 36383939 GAQJRKWMNKUYGL-UHFFFAOYSA-N 411.546 2.295 0 40 HEAB COc1ccc(CC(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)c(OC)c1OC 39995435 RXTZXSAJNSGETJ-HNNXBMFYSA-N 423.487 2.064 0 40 HEAB COc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4cccnc4)on3)CC2)cc1OC 48313099 FAORSYIWJIHZNG-UHFFFAOYSA-N 422.441 2.352 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1c(F)cccc1F 57728051 KBVFWDJXKXRSQH-UHFFFAOYSA-N 412.414 2.247 0 40 HEAB O=C(Nc1nncs1)C1CCN(Cc2nc(COc3ccc(F)cc3)no2)CC1 58130564 GOTRWYVOUFPUCA-UHFFFAOYSA-N 418.454 2.490 0 40 HEAB O=C(NCCC(=O)N1CCCN2CCC[C@@H]2C1)c1cc(F)ccc1Br 65587306 FFPSISADFSBNFH-CQSZACIVSA-N 412.303 2.405 0 40 HEAB COCCn1cc(C(=O)Nc2cc(C)nn2[C@@H]2CCS(=O)(=O)C2)c2ccccc21 95473915 WKGSNTKFFHDVQT-OAHLLOKOSA-N 416.503 2.405 0 40 HEAB O=C(C[C@H]1CC2(CCNCC2)Oc2ccccc21)N1CCC(N2CCOCC2)CC1 96156848 NAXVLIZTMGWUKP-IBGZPJMESA-N 413.562 2.388 0 40 HEAB Cc1ncn(CC(=O)N2CCC[C@@H](Cc3nc(-c4ccsc4)no3)C2)c(=O)c1C 220917811 CZSQBUDSANNXGR-HNNXBMFYSA-N 413.503 2.453 0 40 HEAB CN1CCN(C(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)CC1 225845264 ALSBARIDSVVGME-UHFFFAOYSA-N 419.934 2.479 0 40 HEAB O=C(Nc1cccc(CS(=O)(=O)N2CCCCC2)c1)[C@@H]1CO[C@H]2C=CC=C[C@H]2O1 252586586 RBCHDPZKMSJUGK-ZCNNSNEGSA-N 418.515 2.219 0 40 HEAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCC(O)CC1 257304873 SNMCDQIWBZNULR-YRXWBPOGSA-N 410.486 2.056 0 40 HEAB O=C(N[C@@H]1CCS(=O)(=O)C1)C1(Cc2cccc(-c3cccnc3)c2)CCOCC1 257313744 UTXUMIQWOCKUPU-HXUWFJFHSA-N 414.527 2.391 0 40 HEAB COCCNC(=O)c1cc(S(=O)(=O)Nc2cc(OC)ccc2OC)ccc1C 408617914 FCTKDFMNUPHOQS-UHFFFAOYSA-N 408.476 2.189 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc(F)cc2)cc1 408645052 JOFIVELKVBFQTJ-UHFFFAOYSA-N 422.434 2.130 0 40 HEAB Cn1cc(C(=O)N2CCC3(CC2)CN(c2ccccc2)C(=O)CO3)c(C(F)(F)F)n1 1188955287 VFFGFGRNVNCBQS-UHFFFAOYSA-N 422.407 2.477 0 40 HEAB Cc1ccsc1S(=O)(=O)N1C[C@@H](C(=O)NCc2ccco2)C[C@H]2OCC[C@H]21 1260064815 UNLGZTSTFFMPOI-NUEKZKHPSA-N 410.517 2.134 0 40 HEAB O=C(c1cccnc1)N1CCC2(CC1)CC(=O)N(Cc1ccncc1)c1ccnn12 1772596374 BKDKPTMOHDWKQX-UHFFFAOYSA-N 402.458 2.242 0 40 HEAB CC(C)n1c(N2C[C@H]3CN(S(=O)(=O)c4cnn(C)c4)C[C@H]3C2)nc2ccccc21 1888913688 WDWBZSJREQOEJF-IYBDPMFKSA-N 414.535 2.108 0 40 HEAB COc1ccc(CNC(=O)CN2CCC[C@@](O)(COc3ccc(F)cc3)C2)cc1 2037916132 QGEXQQSWMBOCTL-QFIPXVFZSA-N 402.466 2.356 0 40 HEAB Cc1nc(C)c(CN2CCO[C@@]3(CO[C@H](C(=O)NCc4ccccc4)C3)C2)s1 2056226025 HZZYTCDATROTOE-GHTZIAJQSA-N 401.532 2.436 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)cc1 3463958 RCEIKOGIOJTCQN-QFIPXVFZSA-N 407.426 2.195 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)cc1 7082054 TYSVKLCJGTXWKT-SFHVURJKSA-N 402.472 2.114 0 40 HEAB Cc1ccc2nc(COC(=O)CCCN3C(=O)c4ccccc4C3=O)cc(=O)n2c1 7425566 ZCNCQYNWNPDSFM-UHFFFAOYSA-N 405.410 2.123 0 40 HEAB COc1ccc(Cc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc1OC 8577999 FZKAYYNEQVRLQY-UHFFFAOYSA-N 417.487 2.192 0 40 HEAB O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCN(C(=O)C3CC3)CC2)CC1 8751674 GIAABWCZWDCEAS-UHFFFAOYSA-N 403.910 2.273 0 40 HEAB COc1ccc(CN(C)C(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)cc1OC 8940806 JWSIFQMRQCJCDO-LHSJRXKWSA-N 403.479 2.163 0 40 HEAB O=C(Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21)NCc1cccs1 9096352 CQSHTBDARKDRPV-UHFFFAOYSA-N 411.483 2.061 0 40 HEAB O=C(CSc1nccn(-c2ccc3c(c2)OCCO3)c1=O)NCc1ccccc1 9761343 XVUNMMLNEGTZDJ-UHFFFAOYSA-N 409.467 2.412 0 40 HEAB Cc1ccc(C)c(N2CCn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)c1 10233798 UROKJCBUSVKHCV-UHFFFAOYSA-N 422.533 2.151 0 40 HEAB Cc1cc(C)c2c(CC(=O)N(CCN(C)C)[C@@H]3CCS(=O)(=O)C3)c(C)[nH]c2c1 12360887 UXPAORUGJWXUSY-QGZVFWFLSA-N 405.564 2.213 0 40 HEAB O=C(CSCc1ccccc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12765440 HUZJFLBMGPXNOR-FQEVSTJZSA-N 412.511 2.431 0 40 HEAB CCS(=O)(=O)N1CCC(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)CC1 13006583 JZJBVRHTBTUSLH-UHFFFAOYSA-N 420.510 2.044 0 40 HEAB Cc1cc(C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(C)n1C1CCCCC1 16695059 QDUDNJUMWMIYOB-KRWDZBQOSA-N 410.536 2.412 0 40 HEAB C[C@@H](NC(=O)CNC(=O)c1ccc(Br)o1)c1ccc(-n2cncn2)cc1 18159545 NQIFSYYEELYWHS-LLVKDONJSA-N 418.251 2.230 0 40 HEAB Cn1ncc(Cl)c1C(=O)N1CCC(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1 19288546 VXZIFJGZOOFHSV-UHFFFAOYSA-N 402.838 2.140 0 40 HEAB CC(C)c1cc(C(=O)Nc2cccc(N3CCCCS3(=O)=O)c2)nn2cnnc12 19662793 ZGPLTWAMKSHDAA-UHFFFAOYSA-N 414.491 2.430 0 40 HEAB COC(=O)CNC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Br)cc1F 20722099 NKEFXLJIYYMNJE-HNNXBMFYSA-N 411.231 2.141 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)NCCNC(=O)c3ccc4cc[nH]c4c3)CC2=O)cc1 20726138 MUGQGXBXKXUIMC-KRWDZBQOSA-N 420.469 2.076 0 40 HEAB C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(c2ccccc2O)CC1 21846954 OVWUHJILIZCJOA-FQEVSTJZSA-N 408.546 2.247 0 40 HEAB O=C(NCCCn1ccnc1)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 24559275 ZAHSGUUFXCSVOB-UHFFFAOYSA-N 418.544 2.286 0 40 HEAB CC(C)(C)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1 24833846 GNOIJJNSNJHACU-UHFFFAOYSA-N 415.515 2.357 0 40 HEAB C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)NC2CC2)c1 26061876 IYUYOMBTTNUHPE-AWEZNQCLSA-N 417.487 2.381 0 40 HEAB O=c1c2ccccc2[nH]c(=S)n1Cc1ccc(S(=O)(=O)N2CCOCC2)s1 28961869 CSCHTTFQVJZHKZ-UHFFFAOYSA-N 423.541 2.190 0 40 HEAB O=C(CCNC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)Nc1ccc2c(c1)OCO2 32106218 VLCFSWAUOGNGSD-CYBMUJFWSA-N 413.405 2.052 0 40 HEAB O=C1c2ccccc2C(=O)N1CCc1nnn(Cc2coc(-c3ccccc3)n2)n1 32759816 QWCNUZOXLMSWGC-UHFFFAOYSA-N 400.398 2.215 0 40 HEAB C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 40122026 AUMGMCGBYLHYAD-CYBMUJFWSA-N 423.391 2.401 0 40 HEAB COc1cc(C(=O)NCc2cccc(CN3CCOCC3)c2)cc(OC)c1OC 47227421 GZZMXBDZUHJILN-UHFFFAOYSA-N 400.475 2.475 0 40 HEAB O=c1n(CCc2ccccc2)nc2ccc(S(=O)(=O)N3CCCCCC3)cn12 49408010 HHJHEFWMURAUCE-UHFFFAOYSA-N 400.504 2.303 0 40 HEAB O=C(NS(=O)(=O)c1ccc(Br)s1)c1cccc2c1OCCO2 65643031 YNMNANGKDFOUSB-UHFFFAOYSA-N 404.263 2.401 0 40 HEAB CC(C)(C)OC(=O)[C@H]1CN(CC(=O)N[C@@H](c2ccccc2)c2nccs2)CCO1 72309421 ISGVVPQVCWBYNL-AEFFLSMTSA-N 417.531 2.391 0 40 HEAB O=C(O)c1cc(I)c(C(=O)O)cc1I 77037397 VMNGRUVXBDBCGB-UHFFFAOYSA-N 417.924 2.292 0 40 HEAB CN1C(=O)C[C@@H](NC(=O)c2ccc(S(C)(=O)=O)cc2)[C@H]1c1ccc(Cl)cc1 95454072 UJPWWQGTKWWKAF-SJLPKXTDSA-N 406.891 2.445 0 40 HEAB CCOC(=O)c1csc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3N=C2O)n1 95477507 GPODKILKBXSBPG-LBPRGKRZSA-N 402.432 2.439 0 40 HEAB Cc1ccc([C@H]2[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)OCC(=O)N2C)cc1 96182389 PXYFNZKUDUGGKM-XZOQPEGZSA-N 407.514 2.238 0 40 HEAB COc1ccc([C@@H]2N[C@H](C(=O)O)[C@H]3C(=O)N(c4c(C)cccc4C)C(=O)[C@@H]32)c(OC)c1 106937974 SEQUFJUXAJSPAV-VJANTYMQSA-N 424.453 2.224 0 40 HEAB CN(C)S(=O)(=O)N(CC(=O)NCCOc1ccccc1Cl)c1ccccc1 223935988 ZUWKUMYHRJGCHL-UHFFFAOYSA-N 411.911 2.148 0 40 HEAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(c2ccccc2)CC1 225664884 QSMMEDMHLWAVGY-QGZVFWFLSA-N 417.531 2.199 0 40 HEAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@H]4C3)cc1 408656882 MNNIHYKEODOUHI-HLCJQYQXSA-N 415.442 2.179 0 40 HEAB O=S1(=O)CC=C(NC(=S)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)C1 575421655 KQULXLFOCOSHLF-UHFFFAOYSA-N 409.514 2.180 0 40 HEAB COC1(c2nc(-c3cnccn3)no2)CCN(CC(=O)Nc2ccc(F)cc2)CC1 583615913 NKLSDCTYGBBFNG-UHFFFAOYSA-N 412.425 2.242 0 40 HEAB C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CC2CC2)CC(=O)N1 643559561 YOBHAJMJCXXDGA-AWEZNQCLSA-N 421.925 2.376 0 40 HEAB Cc1cc(C)n(-c2ccc(N3CCN(c4nc(C)nc5cnccc45)CC3)nn2)n1 1889214022 ISZRDUFRFWJXOM-UHFFFAOYSA-N 401.478 2.252 0 40 HEAB COc1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)cc1 1910831 IKVMRFMZDQWDTA-IBGZPJMESA-N 410.426 2.498 0 40 HEAB Cc1ccc(C(=O)N2CCN(C(=O)CSc3nnnn3-c3ccccc3)C2)cc1 2733694 AGFNFFUFUQIEPD-UHFFFAOYSA-N 408.487 2.005 0 40 HEAB C[C@H]1CN(C(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)C[C@@H](C)O1 3323830 HYNKXFHKKNYDPO-RVKKMQEKSA-N 420.556 2.500 0 40 HEAB COc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1S(=O)(=O)N1CCCC1 3407657 XHVYXCWIKCFUIC-UHFFFAOYSA-N 415.471 2.079 0 40 HEAB COc1cccc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccccc2)c1 4586349 KCBIDNVZSKQLCF-UHFFFAOYSA-N 416.499 2.349 0 40 HEAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccncc2)n1C 7329549 ANSYXARYOFIZDK-OAHLLOKOSA-N 411.487 2.268 0 40 HEAB Cc1ccc(NC(=O)[C@H](C)N(C)Cc2ccco2)cc1S(=O)(=O)N1CCOCC1 8197561 AHOJFXOZQMUCCV-INIZCTEOSA-N 421.519 2.068 0 40 HEAB CSCC[C@H](NC(=O)c1ccco1)C(=O)N1CCN(C(=O)c2cccs2)CC1 8343339 LQQFTBODPZNVRS-AWEZNQCLSA-N 421.544 2.177 0 40 HEAB Cc1ccc(NC(=O)COc2ccc3ccc(=O)oc3c2)cc1S(=O)(=O)N(C)C 8771759 NMPNCBYNAHLNRB-UHFFFAOYSA-N 416.455 2.369 0 40 HEAB Cc1ccc(OCC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(C)c1 8982033 CFNQECJVKVIJER-UHFFFAOYSA-N 422.478 2.481 0 40 HEAB COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(O)[nH]c(=O)n([C@H](C)c2ccccc2)c1=O 9130098 LGLPYAVKDHVDSW-DIFFPNOSSA-N 424.409 2.129 0 40 HEAB O=C(NCc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1 9304062 SYXCFMUGHBLCMU-UHFFFAOYSA-N 401.850 2.067 0 40 HEAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N(c3ccccc3)C2=O)cc1OC 9419653 AGDJUWDLCLCHHE-GOSISDBHSA-N 423.347 2.449 0 40 HEAB O=C(/C=C/c1ccco1)NCCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 11796296 CEMMFHWQJVRLSR-CMDGGOBGSA-N 421.494 2.090 0 40 HEAB CCCN1CCN(C(=O)CC[C@@]2(Cc3ccc(OC)cc3F)CCC(=O)N2)CC1 11841834 NCNICGXDQXPCPI-JOCHJYFZSA-N 405.514 2.360 0 40 HEAB CCOC(=O)[C@@H]1[C@H](c2cccc(Br)c2)NC(=O)N[C@@]1(O)C(F)(F)F 11859033 SBSIPQLIMBEUSG-KWBADKCTSA-N 411.174 2.233 0 40 HEAB C[C@@H](C(=O)N1C[C@@H](C)O[C@H](C)C1)N1CC2(CCN(C)CC2)Oc2ccccc2C1=O 12142625 KFJKUXDNCVRZDS-KURKYZTESA-N 415.534 2.010 0 40 HEAB O=C(Cn1cc(OCc2cccc(Cl)c2)c(=O)cc1CO)NCc1ccco1 12230882 XIYXOKWRRLWQDM-UHFFFAOYSA-N 402.834 2.482 0 40 HEAB COc1cc2c(cc1CCNS(=O)(=O)c1ccc3c(c1)oc(=O)n3C)CCC2 12240291 NCBFCWYGNDVTDJ-UHFFFAOYSA-N 402.472 2.150 0 40 HEAB CCOC(=O)c1cc2c([nH]c1=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)CC2=O 12321380 UCRBAAXGLOCDLV-NSHDSACASA-N 401.415 2.490 0 40 HEAB Cc1nc2ccccc2nc1COC(=O)CCNS(=O)(=O)c1ccc(F)cc1 12782542 MUSFGPXHCMXFNS-UHFFFAOYSA-N 403.435 2.489 0 40 HEAB COC(=O)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc1 12820706 UIGGLFUOYCZDMX-UHFFFAOYSA-N 408.501 2.118 0 40 HEAB COC(=O)[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C(C)C 12874438 ATCPIRNBZCFNKW-INIZCTEOSA-N 416.927 2.442 0 40 HEAB Nc1nnc(S[C@@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)s1 13858014 BUQVEGLNRIDVNI-CYBMUJFWSA-N 421.529 2.240 0 40 HEAB COc1cc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc(OC)c1OC 15734111 REPDARDPJIUXCC-UHFFFAOYSA-N 417.443 2.411 0 40 HEAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1n[nH]c(=O)n1Cc1ccccc1 16051094 PSBJAFXQKRASNP-UHFFFAOYSA-N 423.498 2.476 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2cc(C)n(Cc3ccccc3)c2C)NC(=O)NC1 18340544 YJAJGYYESSXPJK-UHFFFAOYSA-N 411.458 2.440 0 40 HEAB COc1ccc(F)cc1CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19079581 ZZXFKFKBSQECFE-UHFFFAOYSA-N 422.507 2.346 0 40 HEAB CCOc1cc(CN2CCc3nc(N4CCOCC4)nc(O)c3CC2)ccc1OC 19532111 KQBMZKSRNJHGBH-UHFFFAOYSA-N 414.506 2.027 0 40 HEAB COCCc1ncc(CN2CCC[C@@H](c3cc(=O)[nH]c(N4CCCCC4)n3)C2)cn1 19593844 LFYPOIDUTYOSDT-GOSISDBHSA-N 412.538 2.119 0 40 HEAB COc1ccc(-c2nnc(CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCO5)C3=O)o2)cc1 23934816 ONFIFKXCJHRDTJ-NRFANRHFSA-N 422.397 2.441 0 40 HEAB O=C(CN1CCN(C[C@H](O)Cn2c3ccccc3c3ccccc32)CC1)NC1CC1 25231450 OHZYZTGDQWMVDD-IBGZPJMESA-N 406.530 2.052 0 40 HEAB Cc1cc(C)n(C2=Nc3sc4c(c3[C@@H](N3CCN(CCO)CC3)N2)CCCC4)n1 28286570 XWBVGXMOOFLJHO-LJQANCHMSA-N 414.579 2.188 0 40 HEAB Cc1ccc(-c2noc([C@@H](C)N3CCN(C(=O)N4CCOCC4)CC3)n2)cc1F 32901399 ZZDHSCMVUUGXCK-OAHLLOKOSA-N 403.458 2.315 0 40 HEAB CCN1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)CC1 33630647 OUEHGEMSZDJSTB-UHFFFAOYSA-N 423.579 2.149 0 40 HEAB Cc1cc(C)n(CCNC(=O)C(=O)Nc2ccc3c(c2)nc(C(F)(F)F)n3C)n1 36353891 SCRCXHSSUKFHNG-UHFFFAOYSA-N 408.384 2.160 0 40 HEAB CN1CCN([C@@H](C(=O)O)c2cn(CCC(=O)O)c3ccc(Br)cc23)CC1 36355089 GIKDCQGHVYXPTD-QGZVFWFLSA-N 424.295 2.252 0 40 HEAB O=C1C[C@H](c2cc(Cl)ccc2OCC(=O)NCc2ccccc2)N2N=CNC2=N1 38190239 LEPXNPBXKYJWFA-MRXNPFEDSA-N 411.849 2.211 0 40 HEAB COC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(OC)cc1 41157422 QNAKSWKKKBLIRS-DLBZAZTESA-N 410.536 2.251 0 40 HEAB Cc1nc(C)c(-c2ccc(=O)n(CCNC(=O)CCc3c(C)noc3C)n2)s1 49466443 WZLXDJSKXJAQCQ-UHFFFAOYSA-N 401.492 2.337 0 40 HEAB CC[C@@H](C)[C@@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)c1nc2ccccc2[nH]1 55441657 TUDHGCVBGKEECU-BFUOFWGJSA-N 405.458 2.470 0 40 HEAB Cc1cc(=O)c(C(=O)N[C@H](C)CN2CCOCC2)nn1-c1cccc(C(F)(F)F)c1 58953684 AKYVHXVOZSAIKK-CYBMUJFWSA-N 424.423 2.010 0 40 HEAB Cc1cc(-c2cc(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)nc2C2CC2)on1 72340377 VWXDHMSKQWWSJS-UHFFFAOYSA-N 408.414 2.494 0 40 HEAB Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NC1CCN(CC2(c3ccccc3)CCCC2)CC1 72393435 UUNBMGVUKMMWBU-UHFFFAOYSA-N 424.545 2.007 0 40 HEAB CC(C)Cn1nc(CC(=O)NCCCc2nnc3ccccn23)c2ccccc2c1=O 95478733 RJSHIHFJAOOXFG-UHFFFAOYSA-N 418.501 2.387 0 40 HEAB COCCN(C)c1nc(C2CCN(C(=O)c3cc(C)on3)CC2)cc2c1ncn2C 96267135 FQSKKJIMGVZERC-UHFFFAOYSA-N 412.494 2.367 0 40 HEAB CC[C@H](C(=O)N1CCC(C(=O)OC)CC1)N(c1cc(C)ccc1C)S(C)(=O)=O 220550955 XKIBOQVFZAHHAL-QGZVFWFLSA-N 410.536 2.260 0 40 HEAB COc1ccc(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCCCO)cc1OC 222729042 RRQDXJVAKHQLAC-QGZVFWFLSA-N 414.502 2.162 0 40 HEAB Cc1ccc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1N1CCCC1=O 223672458 ANLZAIBRCBKKTI-UHFFFAOYSA-N 408.501 2.326 0 40 HEAB COc1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)c(C)c1C 224278156 GNHYDAYJHRDXDR-UHFFFAOYSA-N 424.544 2.314 0 40 HEAB Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C 224495274 VUIVOOMHISCZEQ-UHFFFAOYSA-N 418.515 2.133 0 40 HEAB CCOc1cc(CNC(=O)CN(Cc2ccc(C)cc2)S(C)(=O)=O)ccc1OC 225364370 DPNLNSHPFCSTOR-UHFFFAOYSA-N 420.531 2.480 0 40 HEAB O=C(c1cnc(O[C@H]2CCOC2)c(Cl)c1)N1CCN(C(=O)c2ccco2)CC1 253400844 MAUDPWGVJJXQFQ-AWEZNQCLSA-N 405.838 2.094 0 40 HEAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)Cn3cccnc3=O)C2)o1 257299795 RRPWMEDNKSNVJO-KRWDZBQOSA-N 408.458 2.237 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)c2cn(C)nc2C)CC1 257302915 SEZBNHUQHQUJAR-MQSCRBSSSA-N 412.534 2.178 0 40 HEAB CC(=O)N[C@@H](CC(=O)N1CCc2c(O)ncnc2C1)c1ccc(Br)cc1 570883530 SRUFAUPRDHAGSJ-HNNXBMFYSA-N 419.279 2.097 0 40 HEAB COCCN(C)c1cnn([C@@H]2CCCN(Cc3cccc(OC)c3OC)C2)c(=O)c1 583621931 VGZLECLBYQQXTG-GOSISDBHSA-N 416.522 2.180 0 40 HEAB O=C(N=c1cc[nH]cc1)c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCOCCO2 643575527 LPJSADPMEXPIGU-UHFFFAOYSA-N 417.465 2.485 0 40 HEAB C[C@@H](NCc1ccccc1CN1CCC[C@H]1CO)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 1615058903 SGRBSBFVFYZVFL-BEFAXECRSA-N 408.502 2.024 0 40 HEAB COc1ccc(C(=O)N2CCN(c3nc(O)c(F)c(C(C)C)n3)CC2)c(OC)c1 1888869427 MGGLNCFSEVCOGP-UHFFFAOYSA-N 404.442 2.424 0 40 HEAB CSc1ccc(-n2cc(Cn3ccn(-c4ccc(F)cc4)c(=O)c3=O)nn2)cc1 1889278497 FIRZNFJWGQLZRH-UHFFFAOYSA-N 409.446 2.489 0 40 HEAB CCN(CC)C(=O)[C@@H]1CN(Cc2ccnc(N3CCOCC3)c2)CC12CCOCC2 2056225133 DJFLATWYHZGDFW-FQEVSTJZSA-N 416.566 2.015 0 40 HEAB FC(F)(F)c1nnc2ccc(N3CCN(c4cccc(-n5cccn5)n4)CC3)nn12 2298089002 MAXPKIPSZXJOMC-UHFFFAOYSA-N 415.383 2.050 0 40 HEAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCCO)C(=S)NCCCN(C)C)cc12 4132880 JDUOZPAEKTXBCY-UHFFFAOYSA-N 404.580 2.156 0 40 HEAB O=C(C[C@H]1CS(=O)(=O)C[C@@H]1CC(=O)NCc1ccccc1)NCc1ccccc1 4573508 FKNQJZYBHCIANV-PMACEKPBSA-N 414.527 2.060 0 40 HEAB COc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1O 6558781 POUMKBNCNPHTDJ-UHFFFAOYSA-N 404.444 2.236 0 40 HEAB C[C@@H](C(=O)N1CCc2ccccc21)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 7244189 NNOAEHMNMSVYMB-SFHVURJKSA-N 422.529 2.371 0 40 HEAB CCN(CC)C(=O)[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1F)c1ccccc1 7540515 HAARINYIIRXGGJ-QGZVFWFLSA-N 408.451 2.240 0 40 HEAB O=C(COC(=O)[C@@H](Sc1ccccc1)c1ccccc1)N[C@H]1CCS(=O)(=O)C1 7707052 DXYOJXHNZMUQKS-LPHOPBHVSA-N 419.524 2.367 0 40 HEAB Cc1ccc2nc(COC(=O)[C@@H](NC(=O)Cc3ccccc3)C(C)C)cc(=O)n2c1 7732824 OHBYVYULAMWSQE-QFIPXVFZSA-N 407.470 2.430 0 40 HEAB COC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1 7779503 XCYHXTIMQIBDSM-CYBMUJFWSA-N 406.460 2.023 0 40 HEAB Cc1cccc2nc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cn12 7942578 UASBBFLCFDGBKI-UHFFFAOYSA-N 408.443 2.486 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)Cc1ccccc1F 8345627 DFISFIOJZZSPMH-UHFFFAOYSA-N 422.478 2.127 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)N[C@H](Cc1ccccc1)C(=O)OC 8486833 IFHNXCJJQQLXTE-MRXNPFEDSA-N 416.430 2.396 0 40 HEAB biogenic CC[C@H]1CCCCN1C(=O)CSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1 8584032 WPBYALHMNOIMKE-NSHDSACASA-N 405.480 2.081 0 40 HEAB CCc1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)cc1 11858274 XTGNYERABAHURM-UHFFFAOYSA-N 408.501 2.425 0 40 HEAB O=C(c1ccc2ccccc2n1)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21 12421764 FXPXFGULITXPRV-UHFFFAOYSA-N 423.494 2.459 0 40 HEAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)N1CCOC1=O 12593748 SCUJPBOBLZRLKD-UHFFFAOYSA-N 401.492 2.324 0 40 HEAB C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCC(C(=O)N2CCCCCC2)CC1 12601258 GNFBVEOJSSKTPM-QGZVFWFLSA-N 412.534 2.475 0 40 HEAB CN1C(=O)Cc2cc(S(=O)(=O)Nc3ccc(Sc4nncn4C)cc3)ccc21 12650327 HNUQKEKWUKCGBM-UHFFFAOYSA-N 415.500 2.286 0 40 HEAB C[C@@H](OC(=O)CCCN1C(=O)NC(C)(C)C1=O)C(=O)Nc1ccc(F)cc1Cl 12851865 JIAGLONPEHEZSX-SNVBAGLBSA-N 413.833 2.460 0 40 HEAB CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 12888425 PGKZDBLPSWBQQE-KYNGSXCRSA-N 423.469 2.089 0 40 HEAB biogenic O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCN(c2ncccn2)CC1 13069505 NCZMEPWITQZWEA-UHFFFAOYSA-N 423.498 2.240 0 40 HEAB O=C(CCN1C(=O)c2ccccc2C1=O)c1cnc(N2C(=O)c3ccccc3C2=O)[nH]1 13212533 YIZFRFWOMBSUSI-UHFFFAOYSA-N 414.377 2.079 0 40 HEAB COc1ccc(CCNC(=O)C2CCN(C(=O)CNC(=O)c3ccccc3)CC2)cc1 13625507 BOPHNKYMHSCJLN-UHFFFAOYSA-N 423.513 2.023 0 40 HEAB CCCNC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 13685125 XECDYFOBHYHSIN-UHFFFAOYSA-N 403.504 2.394 0 40 HEAB CC[C@]1(C)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)C1=O 14067002 VXFXAAQJFKCWFO-YJYMSZOUSA-N 401.492 2.185 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1 14232907 DBZABHWFIBNRMG-HNNXBMFYSA-N 404.488 2.264 0 40 HEAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cncc(Br)c1 15321210 WLRZCTFKRBEMII-UHFFFAOYSA-N 417.263 2.369 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Cl)cn3)CC2)cc1C 15408899 KFAHCTFAWGEESC-UHFFFAOYSA-N 422.938 2.297 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@H]1COc2ccccc2O1 15712047 GGUCIWGQTYGWHK-HXUWFJFHSA-N 416.499 2.446 0 40 HEAB COCC(=O)N(C)Cc1nc(C)c2c(n1)N(CCOc1ccccc1C)C(=O)CC2 19698399 OUIHLRMQVCZDQM-UHFFFAOYSA-N 412.490 2.056 0 40 HEAB COCC(=O)NCc1cnc2cc(C)nn2c1C1CCN(C(=O)c2ccccc2)CC1 19743668 NZGQPYYGQJDROO-UHFFFAOYSA-N 421.501 2.320 0 40 HEAB COc1ccc([C@@H](NC(=O)CN2CCc3cc(S(N)(=O)=O)ccc32)C(C)C)cc1 22065326 IJSGOSNGJWEALO-NRFANRHFSA-N 417.531 2.219 0 40 HEAB O=C(CN1CCN(Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)CC1)NC1CC1 22779109 WMHPVOZAUSRWHQ-UHFFFAOYSA-N 423.542 2.048 0 40 HEAB CCc1nc2sc([C@@H](c3cccc(OC)c3)N3CCN(C(C)=O)CC3)c(O)n2n1 22855137 YHTDNZRJAJRMIG-QGZVFWFLSA-N 415.519 2.321 0 40 HEAB Cc1ccc(CN2CCCN(C(=O)CNC(=O)c3ccc4c(c3)OCO4)CC2)cc1 23243356 VUAJIOPUUCMWDE-UHFFFAOYSA-N 409.486 2.188 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(CN2C(=O)c3ccccc3C2=O)CC1 23853869 OYEKRULFEMLDHJ-UHFFFAOYSA-N 407.426 2.320 0 40 HEAB O=C(NCc1ccc(S(=O)(=O)N2CCCC2)s1)c1cc(=O)[nH]c2ccccc12 25445658 XSEZMQSUJMJUSF-UHFFFAOYSA-N 417.512 2.304 0 40 HEAB COc1cccc([C@@H](CNC(=O)c2ccc(N3CCOCC3)nc2)N2CCCC2)c1 27342908 STOBZEWSXXZLGV-OAQYLSRUSA-N 410.518 2.494 0 40 HEAB COc1cc(OC)cc([C@@H](Nc2nn3c(=O)cc(C)nc3s2)c2nccn2C)c1 32905156 ICPUXDMEYOTKJJ-MRXNPFEDSA-N 412.475 2.412 0 40 HEAB CC(C)(C)NC(=O)CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1 35289244 BVTBTXUPOPZUSG-UHFFFAOYSA-N 411.458 2.344 0 40 HEAB COc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 44933296 WFRZPCNPGLZXRK-LIRRHRJNSA-N 404.488 2.408 0 40 HEAB C[C@@H](NC(=O)[C@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)c1nnc2n1CCC2 58391523 KLLCJGVNFNAOMK-OCCSQVGLSA-N 421.423 2.469 0 40 HEAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cc1 100176034 NCGZRQLIYBYCTI-HTVVGEMYSA-N 418.515 2.305 0 40 HEAB C[C@H]1CCc2c(sc(N3C(=O)[C@H]4[C@@H]5CC[C@H](O5)[C@@H]4C3=O)c2C(=O)NC2CC2)C1 102340814 LFLKOJFMBCEENL-NMHBSBKHSA-N 400.500 2.432 0 40 HEAB CS(=O)(=O)N(CCCC(=O)NCCCN1CCCC1)c1ccc(F)c(F)c1 223233952 SWWRNJBQOADABE-UHFFFAOYSA-N 403.495 2.113 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCc3ccccc32)cc1OC 224895002 YGHDGMJBNNIVKA-UHFFFAOYSA-N 404.488 2.304 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)N2CCS/C2=C/c2csc(C)n2)CC1 225257618 HJJYKIVSQUORBY-XNTDXEJSSA-N 401.579 2.387 0 40 HEAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@@H]2c2cccc(CNC(C)=O)c2)cc1 257277344 NXPOHZWMTLTCOG-PKTZIBPZSA-N 409.530 2.335 0 40 HEAB CCC[C@H]1CCN(C(=O)c2ccc(=O)n(CC(N)=O)c2)C[C@H]1Nc1cccc(F)c1 257324485 WOVYXRWRWCCFRM-HNAYVOBHSA-N 414.481 2.216 0 40 HEAB C[C@H](NC(=O)[C@H](C)N(c1ccccc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 260842913 YWGIZROYVLHTAN-GJZGRUSLSA-N 404.488 2.490 0 40 HEAB COCCN1CC[C@@]2(CN(Cc3nccs3)C[C@H]2c2cn(C(C)C)cn2)C1=O 306128327 GXJPQWJAFYEERE-JXFKEZNVSA-N 403.552 2.385 0 40 HEAB CC(C)NC(=O)CN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)C1CCC1)C2 585107018 OIRAAYPEVBPDQI-QHCPKHFHSA-N 407.518 2.445 0 40 HEAB Cn1cc(C(=O)N2CC[C@H]3O[C@H](C(=O)NCc4cccs4)CC[C@H]32)c(C(F)F)n1 585108679 VYKALXJUXYERRZ-KFWWJZLASA-N 424.473 2.498 0 40 HEAB CCc1sc(-n2cccc2)nc1C(=O)Nc1ccc(C(=O)N2CCNC(=O)C2)cc1 1565524972 ZQBSKMXAJCXGHC-UHFFFAOYSA-N 423.498 2.321 0 40 HEAB Cc1cc(CN2C(=O)CC3(CCN(C(=O)c4c(C)noc4C)CC3)n3nccc32)no1 1772596377 BMJOCWICEUEAGH-UHFFFAOYSA-N 424.461 2.353 0 40 HEAB O=S(=O)(c1ccc2c(c1)CCO2)N1CCC[C@]2(CCCN(c3ncccn3)C2)C1 2056224249 NIQSKZRCSIJXNI-NRFANRHFSA-N 414.531 2.483 0 40 HEAB CCOCCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1 4599183 QFFKYSXYIQITNW-UHFFFAOYSA-N 406.504 2.433 0 40 HEAB Cc1ccc(N(CC(=O)NC[C@@H]2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1 4848186 CLYDJNSZJIJDOY-IBGZPJMESA-N 424.501 2.437 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1C(=O)N1CCCCC1 4999257 FOCPBQISOMKWGO-UHFFFAOYSA-N 417.487 2.221 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1 6946349 ILIOIWVLDHHATB-MRXNPFEDSA-N 404.488 2.287 0 40 HEAB CCN(CC)c1ccc(-c2nnc(SCC(=O)NC(=O)NC3CC3)n2C)cc1 8720765 JSACBNVZSBQKFS-UHFFFAOYSA-N 402.524 2.409 0 40 HEAB O=C(CC1CCCC1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 9851668 XMSHPECWFHCGGS-UHFFFAOYSA-N 405.506 2.499 0 40 HEAB COC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)c1 10009060 VNGVRYWYNFPOCB-UHFFFAOYSA-N 406.460 2.421 0 40 HEAB COc1ccc(S(=O)(=O)CC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1 10024564 KWQWVULFTCWFEC-LLVKDONJSA-N 422.528 2.393 0 40 HEAB COCCCN(CCCOc1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 10503388 MJLJFUHPXZMUSF-UHFFFAOYSA-N 404.511 2.087 0 40 HEAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1 11904909 UZMJUVHKLWCQSI-OAHLLOKOSA-N 422.528 2.210 0 40 HEAB COCc1ccc(OC)c(CN2C[C@H]3C(=O)Nc4ccccc4C(=O)N[C@@]3(C)C2)c1 12232087 KYWFPCSIODAYPQ-MBSDFSHPSA-N 409.486 2.414 0 40 HEAB COc1cccc(CCNC(=O)c2nnc3n(c2=O)CCN3c2ccc(C)cc2)c1 12233828 XFJMRNPZJJHTRB-UHFFFAOYSA-N 405.458 2.080 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)CCc3c(C)nc(C)[nH]c3=O)CC2)c(F)c1 12592879 PTVQBLBNURDSBQ-UHFFFAOYSA-N 400.454 2.010 0 40 HEAB Cc1nc2ccccn2c(=O)c1Cc1nnc(SCC(=O)Nc2ccccc2)n1C 15859273 HXNSIMFSJMBENQ-UHFFFAOYSA-N 420.498 2.453 0 40 HEAB COc1ccc(CN(CC(=O)NC2CCCC2)S(=O)(=O)c2cccnc2)cc1 16953722 KFEXJWGALRJYQB-UHFFFAOYSA-N 403.504 2.340 0 40 HEAB Cc1cccc(Nc2noc3c2CN(C(=O)CC[C@@]2(C)NC(=O)NC2=O)CC3)c1C 19235654 PJECHTCIXAAKPU-OAQYLSRUSA-N 411.462 2.298 0 40 HEAB CC1CCN(CCNC(=O)Cn2cc(C(=O)Nc3ccc(F)cc3)ccc2=O)CC1 19751519 IQPZEOGUPPMPJI-UHFFFAOYSA-N 414.481 2.088 0 40 HEAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(C)CC3)cc2c1 19972936 HVLYTLASTYZRKN-LJQANCHMSA-N 409.538 2.169 0 40 HEAB CC(C)C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)O 23701940 GQRJHHYSFUQMEK-AWEZNQCLSA-N 402.900 2.354 0 40 HEAB C[C@@H]1CCCN(C(=O)CSc2nnc(CN3CCCC3=O)n2-c2ccccn2)C1 24196333 NCTMGXVICKRBKB-OAHLLOKOSA-N 414.535 2.135 0 40 HEAB Cc1nn(C)c2c(=O)n(C(C)C)c(N3CCN(C(=O)c4ccccc4F)CC3)nc12 28556947 QLRSPBJFCPSGRZ-UHFFFAOYSA-N 412.469 2.121 0 40 HEAB O=C(NCCOc1ccc(F)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 29295651 XVSYRALZHVEQHI-AWEZNQCLSA-N 412.508 2.483 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2c(NC(=O)C3CC3)sc(C)c2C)NC(=O)NC1 29590485 SRBVOEUGTHXEHR-UHFFFAOYSA-N 421.475 2.000 0 40 HEAB COc1cccc(CNC(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c1 31038045 NDXBZGHEMUNVMC-UHFFFAOYSA-N 409.533 2.409 0 40 HEAB COc1ccc(-c2noc(CN3CCN(C(=O)c4c(C)nn(C)c4C)CC3)n2)cc1 36394750 MBLIQMLBKBYKRE-UHFFFAOYSA-N 410.478 2.054 0 40 HEAB CN1CCC(N2CCC(NC(=O)c3cccnc3OCC(F)(F)F)CC2)CC1 50799752 YXUFSHYNHCMDQP-UHFFFAOYSA-N 400.445 2.311 0 40 HEAB Cc1ccc2[nH]c(=O)c(CN(CCO)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 57643113 GLJXUOQLIDORHM-UHFFFAOYSA-N 422.464 2.005 0 40 HEAB CC(=O)Nc1cccc(-c2nccnc2[C@@H]2CCCN(CC(=O)N3CCOCC3)C2)c1 72358539 IYDFEIDVUDECHK-LJQANCHMSA-N 423.517 2.140 0 40 HEAB O=C(c1nc(Cl)ccc1F)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 95442142 PWCJFSHVBGYADP-UHFFFAOYSA-N 401.822 2.160 0 40 HEAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)[C@H](C)C[S@](C)=O)c1 96012193 YAALHNAHCFSVLY-LOKFHWFJSA-N 424.544 2.335 0 40 HEAB CN(C)C(=O)N1CC[C@@H](c2nnc3ccc(C(=O)NCc4cccc(F)c4)cn23)C1 96156258 UJEXZHVPQMAZKN-OAHLLOKOSA-N 410.453 2.269 0 40 HEAB Cc1cc(C(=O)N2CCC3(CC2)O[C@@H](C(=O)Nc2ccccc2)Cn2ccnc23)no1 96262958 RGGMUUUDDAYWKU-GOSISDBHSA-N 421.457 2.349 0 40 HEAB O=C(NCc1cc(O)n2nc(-c3cccnc3)cc2n1)[C@H]1OCCc2ccccc21 100744374 RINHHWJEVYQSAR-NRFANRHFSA-N 401.426 2.427 0 40 HEAB CCCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102084247 SXDAVWHCZUUBKB-HZLBELHRSA-N 408.454 2.245 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1cc(C(=O)O)ccc1F 223370459 VBRKEDYYQWIGDT-UHFFFAOYSA-N 413.379 2.129 0 40 HEAB O=C(NCCN1Cc2cc(F)ccc2OCC1=O)c1cc(-c2cccs2)n[nH]1 240104258 UNRPVQCDEZZCJY-UHFFFAOYSA-N 400.435 2.428 0 40 HEAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCCCCCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 245232359 UJZZXCPUMDIVQI-ABFWNZAKSA-N 408.498 2.161 0 40 HEAB O=c1c(=O)n2c(nn1Cc1ccc(F)cc1)C[C@]1(CCN(Cc3cccs3)C1)C2 306125483 CSGUAHRZBAGESA-NRFANRHFSA-N 412.490 2.102 0 40 HEAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC)cc2)cc1 408592947 LAZJYANIKMKBAY-ZDUSSCGKSA-N 406.460 2.177 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@H]1Cc2cc(F)ccc2O1 607009925 VRKOOZSWFHHJRS-QGZVFWFLSA-N 414.418 2.359 0 40 HEAB Cc1cc(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)on1 643557203 UAYFYDSOJIHTJH-QFIPXVFZSA-N 413.474 2.116 0 40 HEAB COc1ccc(S(=O)(=O)N(CCO)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 913840 SEIUNIMKQKHONF-UHFFFAOYSA-N 402.472 2.028 0 40 HEAB C[S@@](=O)(=NC(=S)NC(=O)c1ccc2c(c1)no[n+]2[O-])c1ccc(Cl)cc1 2143676 SFGVTWLOQMTAMI-SANMLTNESA-N 410.864 2.286 0 40 HEAB COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 2572657 YJGVMLPVUAXIQN-LGWHJFRWSA-N 414.410 2.409 0 40 HEAB in-vitro CCn1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c2ccc(C)nc21 2633990 LAZBUAUBACTZHA-UHFFFAOYSA-N 414.487 2.227 0 40 HEAB COc1ccc(Br)c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1 2726273 HIFNDXZWDKFILG-UHFFFAOYSA-N 413.293 2.078 0 40 HEAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2ccco2)c1 5113147 RIYQRHVCFJFCHC-VMPITWQZSA-N 412.851 2.378 0 40 HEAB Cc1ccc(CN(CC(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccccc2)cc1 5814299 JHSYNOIEIWLTDM-IBGZPJMESA-N 402.516 2.481 0 40 HEAB C[C@@H]1C[C@@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)C1 6309051 DRJHJVABQZYSHW-IAGOWNOFSA-N 409.534 2.154 0 40 HEAB CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC 7278051 YTTYTYWAQWVSJO-UHFFFAOYSA-N 420.487 2.367 0 40 HEAB CCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)Cc2ccc(OC)c(OC)c2)n1 7420459 IDZJDJHEDOFVFW-UHFFFAOYSA-N 411.462 2.415 0 40 HEAB CN(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)[C@@H]1CCS(=O)(=O)C1 7763631 FFYHPHFUYIDPSD-GFCCVEGCSA-N 412.562 2.079 0 40 HEAB O=C(c1cncn1-c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 7987618 BUQLXSRZQCAEFL-UHFFFAOYSA-N 410.499 2.160 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2cccc3cccnc23)c1 8074241 CBAYPFQQYZDVCC-UHFFFAOYSA-N 414.487 2.066 0 40 HEAB COc1cccc(CNC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)c1 8132768 IQLKZUVCNMRLIW-UHFFFAOYSA-N 404.488 2.418 0 40 HEAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1 8846987 NUHCFVJDCDKKST-GOSISDBHSA-N 424.453 2.394 0 40 HEAB COc1ccc(-c2nn(CC(=O)NC[C@@H]3CCCO3)c(=O)c3nc(C)sc23)cc1 8955400 YOMNOTGLOKROTL-HNNXBMFYSA-N 414.487 2.132 0 40 HEAB Cc1cc(C)c(NC(=O)CNC(=O)CNc2cccc(S(C)(=O)=O)c2)c(C)c1 9314850 TXYOXFQVYBYBAM-UHFFFAOYSA-N 403.504 2.182 0 40 HEAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)c2ccc3c(c2)OCCCO3)C1=O 9411646 ASQIXQZZLNOMEP-QFIPXVFZSA-N 424.409 2.227 0 40 HEAB COCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1ccc(OCC(N)=O)cc1 9592081 KRKMIJNVCNIPJL-HXUWFJFHSA-N 422.437 2.157 0 40 HEAB CCC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)Nc1cccc(OC)c1)C2=O 10135126 YJIRZYZSZMHQPU-UHFFFAOYSA-N 417.462 2.068 0 40 HEAB C[C@@H](NC(=O)c1cccc(N2CCCS2(=O)=O)c1)c1ccc2c(c1)OCCO2 10272957 NMLDEVYGIHOCAW-CQSZACIVSA-N 402.472 2.489 0 40 HEAB CS(=O)(=O)c1cccnc1[C@H]1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1 12132596 SZXSDQGKJIZPNX-HNNXBMFYSA-N 402.472 2.163 0 40 HEAB CC(C)[C@H](Cn1nc(-c2cccs2)ccc1=O)NC(=O)c1cnn2cccnc12 12220338 SQSVGWPSRWXYNI-INIZCTEOSA-N 408.487 2.469 0 40 HEAB C[C@@H](NC(=O)Cc1ccccc1F)C(=O)N1Cc2ccccc2OC[C@H]1CN(C)C 12366224 IQGSLICTSKAVDI-VQIMIIECSA-N 413.493 2.224 0 40 HEAB O=C(Nc1ncccc1O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1 12521588 NUIKNNYTYIEMOG-UHFFFAOYSA-N 409.423 2.384 0 40 HEAB C[C@H](NC(=O)CSc1nnc(-c2cccs2)n1CC(N)=O)c1ccccc1 12769111 XKOAHXBXFLURTM-LBPRGKRZSA-N 401.517 2.461 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1 13638087 MWUDIKAEOZNWRI-UHFFFAOYSA-N 405.505 2.224 0 40 HEAB CCOc1ccc(CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 13648146 YZXNVLPCXAXZHC-UHFFFAOYSA-N 418.515 2.345 0 40 HEAB COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3[C@@H](C)CCC[C@H]3C)=C2)cc1OC 15673468 MNXUHNCCQKJRSN-OKILXGFUSA-N 421.519 2.357 0 40 HEAB O=C(c1ccco1)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 15884028 FAHZHBVAOXARQE-UHFFFAOYSA-N 409.837 2.419 0 40 HEAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2ccc(F)c(F)c2F)c1 16129226 WPMQIPXVBXAXNY-UHFFFAOYSA-N 403.334 2.478 0 40 HEAB C[C@@H](NC(=O)c1ccc(=O)n(CC(=O)NCc2ccc(F)cc2)c1)c1ccccn1 19749297 OCZDYEHDVLXECK-OAHLLOKOSA-N 408.433 2.190 0 40 HEAB COc1cc(C=O)cc(I)c1OCC(=O)NCc1ccco1 20285195 UGTYDFGOWLNADT-UHFFFAOYSA-N 415.183 2.401 0 40 HEAB CN(C)CCN(CC1(c2ccc(Cl)cc2Cl)CC1)[C@@H]1CS(=O)(=O)C[C@@H]1O 22026479 VHNRYGFZHVFUCZ-SJORKVTESA-N 421.390 2.047 0 40 HEAB CN(C)CCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 22516400 BKHIVZKVNQTGAL-UHFFFAOYSA-N 422.378 2.213 0 40 HEAB Cc1ccc(CNC(=O)C(=O)N[C@@H](C)[C@H](c2cccs2)N2CCOCC2)cc1 23180766 IJRQGJOTYOVKQH-QFBILLFUSA-N 401.532 2.251 0 40 HEAB S=C(NCCN1CCOCC1)NNc1ncnc2sc(-c3ccccc3)cc12 25425860 JNLCQLHQUAEZMY-UHFFFAOYSA-N 414.560 2.482 0 40 HEAB CNC(=O)c1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 54212518 AQBPWFVRAXARIL-NSHDSACASA-N 415.833 2.420 0 40 HEAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NC3CCCC3)c2=O)c1 57426825 UKRKDMCPSRCXNS-UHFFFAOYSA-N 413.499 2.340 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@@H](O)c2ccc(C(F)(F)F)cc2)cc1 70640056 OJYVEVDQUSWFEY-MRXNPFEDSA-N 416.421 2.419 0 40 HEAB O=c1[nH]c(CNc2cccc(Cl)c2)nn1Cc1nnnn1-c1ccc(F)cc1 71279288 JUOOOIYOZFPFBP-UHFFFAOYSA-N 400.805 2.000 0 40 HEAB Cc1nc2nc([C@@H]3CCCN(C(=O)c4ccn[nH]4)C3)cc(C(F)(F)F)c2c(=O)[nH]1 72350877 IXXJITQHWTYUND-SNVBAGLBSA-N 406.368 2.388 0 40 HEAB CN(CCN1CCCC1=O)CC(=O)NC[C@@H](c1ccccc1Cl)N1CCCC1 83860895 BPBSWETVOXNDIV-IBGZPJMESA-N 406.958 2.147 0 40 HEAB CCN(CC)C(=O)[C@@H]1CCC[C@@H](NC(=O)c2ccc(OC)cc2)CN(C)C(=O)C1 96113265 MOSSWPXQYCTQGP-QZTJIDSGSA-N 403.523 2.311 0 40 HEAB biogenic,in-vitro COCCN1C[C@H]2CCN(C(=O)Nc3cccc(Cl)c3)CC[C@H]2S1(=O)=O 96263795 JUNOSZSBYBFHMH-CZUORRHYSA-N 401.916 2.244 0 40 HEAB Cc1ccc(OC[C@H](C)NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)cc1 224105920 YXSWDYNVBWPPPW-INIZCTEOSA-N 406.504 2.353 0 40 HEAB O=C(CCCN1C(=O)c2ccccc2S1(=O)=O)NCCOc1ccccc1Cl 224554327 MZQINYDHCDGJPS-UHFFFAOYSA-N 422.890 2.460 0 40 HEAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCOc1ccc(F)cc1 225190964 WBZZRLLFJQHINJ-AWEZNQCLSA-N 410.467 2.184 0 40 HEAB Cc1ccc2c(c1)C(=O)C[C@]1(CC[C@@H]3[C@H](C(=O)N[C@]4(C)CCS(=O)(=O)C4)[C@@H]31)O2 253598811 TVZRNALBFBFNSR-RRSYIIAMSA-N 403.500 2.048 0 40 HEAB CC(=O)N[C@H]1CC[C@](CNC(=O)c2ccnn2C(F)F)(c2ccccc2)CC[C@@H]1O 257224795 FDJNYWITUYIGPQ-MDKPJZGXSA-N 420.460 2.386 0 40 HEAB COc1ccc(NC(=O)c2nnc3n2C[C@H]2CN(Cc4ccncc4)C[C@@H]2C3)cc1 306139301 SUFDIQOYOOXGHX-DLBZAZTESA-N 404.474 2.238 0 40 HEAB O=C(NC1CCN([C@@H]2CCS(=O)(=O)C2)CC1)c1cc(-c2ccc(F)cc2)c[nH]1 390829663 FTKDWQHAJCZYMD-GOSISDBHSA-N 405.495 2.202 0 40 HEAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)c(Br)cc1OCC(=O)O 409249167 SMQPNXAOXJTRAG-VZUCSPMQSA-N 413.224 2.224 0 40 HEAB CC(C)N1CCN(CCCN2CCN(Cc3nc(-c4cccs4)no3)CC2)CC1 501079933 VKKFRXCAAGOARU-UHFFFAOYSA-N 418.611 2.332 0 40 HEAB Cn1cc(C(=O)N2CCC[C@]3(CCN(Cc4cccnc4)C3=O)C2)c(C(F)F)n1 585100990 RASIXFYNIZVCTN-FQEVSTJZSA-N 403.433 2.408 0 40 HEAB Cc1ccc(CC(=O)N2CCC3(CC2)C[C@@H](NC(=O)c2cnn(C)c2)CCO3)cc1 585102377 DMAKRRAIIATKTB-FQEVSTJZSA-N 410.518 2.241 0 40 HEAB COc1ccccc1CNC(=O)CN1CCC(O)(COc2ccccc2F)CC1 585273565 PJPAQNFMRVTVKR-UHFFFAOYSA-N 402.466 2.356 0 40 HEAB O=C(c1ccccc1)N1CC[C@H](O)[C@@](O)(CNCc2ccc(C(F)(F)F)cc2)C1 585286239 YCHPVOGSCRFZPT-AZUAARDMSA-N 408.420 2.433 0 40 HEAB Cc1nc(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)co1 643555541 ASECPSHMMKEIPK-QFIPXVFZSA-N 413.474 2.116 0 40 HEAB COc1cccc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@H](n3cc(-c4ccccc4)cn3)[C@H]2O)c1 952844716 GWQGCWRNPRSUOD-FWKCKQQBSA-N 407.470 2.374 0 40 HEAB biogenic,in-vitro O=C(CC1(N2Cc3ccccc3C2=O)CCSCC1)N[C@H]1CC(=O)N(C2CC2)C1 1565524945 ZDSNWHUSVGCQDT-INIZCTEOSA-N 413.543 2.178 0 40 HEAB Cc1cc(N2CCC[C@@](O)(CNC(=O)CCc3ccc4nc(C)[nH]c4c3)C2)ncn1 2037880033 NMGFQGHRGBEBJK-JOCHJYFZSA-N 408.506 2.050 0 40 HEAB CC(=O)NC1=NN(C(C)=O)[C@](C)(CS(=O)(=O)c2ccc3ccccc3c2)S1 865571 RMOCWUVBESRSMH-SFHVURJKSA-N 405.501 2.332 0 40 HEAB COc1cc(OC)cc(-n2nnnc2SCC(=O)c2ccc3c(c2)OCCO3)c1 932280 BDGWAWYEYDHCNN-UHFFFAOYSA-N 414.443 2.426 0 40 HEAB O=C(NCCc1ccc(Cl)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 2628864 WQVZFJZUEKAMDT-UHFFFAOYSA-N 408.907 2.333 0 40 HEAB Cc1cc(C)n2c(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nnc2n1 3224214 OGLUDAOLSVJVEA-UHFFFAOYSA-N 423.502 2.270 0 40 HEAB COc1cccc([C@H]2C(C(N)=O)=C(C)N=C3NC(c4cccc(C)c4)=NN32)c1OC 4279762 AYXWESBTAJYDLC-SFHVURJKSA-N 405.458 2.449 0 40 HEAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCCOC)CC1 4502501 KTEOAWQOUUAFST-UHFFFAOYSA-N 418.943 2.292 0 40 HEAB CC(C)n1cnnc1SCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl 5416876 BRFPFVDVNBYPFO-UHFFFAOYSA-N 417.944 2.494 0 40 HEAB COc1cc(OC)cc(C(=O)N(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)c1 6789947 JRNRYMIAELMMKV-MRXNPFEDSA-N 421.519 2.149 0 40 HEAB O=S(=O)(c1cccc(-c2nnc(SC[C@@H]3CCCO3)o2)c1)N1CCOCC1 6991928 MBKNJEUNHAPSFW-AWEZNQCLSA-N 411.505 2.029 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)NCC(=O)Nc2c(C)cccc2C)cc1C 7982950 RNBVLLPNQOJXOI-UHFFFAOYSA-N 417.531 2.344 0 40 HEAB Cc1cc(C)cc(-c2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)o2)c1 8132831 DYJVEKIHPDKIQT-UHFFFAOYSA-N 413.459 2.096 0 40 HEAB Cc1csc(CC(=O)N2CCN(C(=O)c3cccc(N4CCCC4=O)c3)CC2)n1 8855715 YCOHXTXVXPBWCK-UHFFFAOYSA-N 412.515 2.105 0 40 HEAB O=C(Cc1ccccc1)NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 9569830 HUYAQZKZDOGQLE-UHFFFAOYSA-N 421.950 2.151 0 40 HEAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCCN(C)C)c2)CC1 10111483 YZZGURJBVKFFRI-UHFFFAOYSA-N 401.960 2.442 0 40 HEAB CNC(=O)c1nn(CN(C)Cc2cnn(-c3ccccc3)c2)c(=O)c2ccccc12 10913577 ALYVQCZYFDHDSB-UHFFFAOYSA-N 402.458 2.031 0 40 HEAB C[C@@H](C(=O)NCc1ccc(F)cc1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2 12086564 OPBJAMRMROOGDD-WNSKOXEYSA-N 424.476 2.395 0 40 HEAB CCn1c(N2CCN(C(=O)COC(C)C)CC2)nc2sc3c(c2c1=O)CCCC3 12389285 YNICGKMUBDIAFO-UHFFFAOYSA-N 418.563 2.430 0 40 HEAB CC(=O)c1cc2c(cc1NS(=O)(=O)c1c(C)cc(-n3cnnn3)cc1C)OCO2 12445785 LMSNKWZYPGVYOS-UHFFFAOYSA-N 415.431 2.011 0 40 HEAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1)C(=O)NC1CCCCC1 12795288 AVVHJXWCWXYOBK-LBPRGKRZSA-N 418.462 2.014 0 40 HEAB COc1cccc(N2C[C@H](C(=O)Nc3cc(S(C)(=O)=O)ccc3F)CC2=O)c1 12900587 VELSQWBITQNNRB-GFCCVEGCSA-N 406.435 2.229 0 40 HEAB Cc1ccnn1-c1ccc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1 12925556 WXPABPHSWLMNEL-UHFFFAOYSA-N 409.534 2.341 0 40 HEAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)c3ccco3)cc2)CC1 13057250 BZWLYRNYBYDECZ-UHFFFAOYSA-N 419.503 2.459 0 40 HEAB COC(=O)c1c(NC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)sc(C)c1C 13108627 SGDFXKOIACZONG-UHFFFAOYSA-N 417.447 2.002 0 40 HEAB CC[C@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)Nc2ccc(C(=O)N(C)C)cc2)C1=O 14185125 DLSWLRZELMJWTO-HSZRJFAPSA-N 422.485 2.493 0 40 HEAB COc1ccc(S(=O)(=O)NCC(=O)N2CCO[C@H](c3ccccc3)C2)cc1Cl 16847577 RDTYPIMMZZJXGF-SFHVURJKSA-N 424.906 2.227 0 40 HEAB Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)N(C)[C@H](C)CCc3ccco3)C2)cnn1C 17093225 FIVLMKMVWVZIEZ-WBVHZDCISA-N 422.551 2.202 0 40 HEAB Cc1cc(C(F)(F)F)c2c(=O)[nH]c([C@H]3CCN(C(=O)Cn4cccn4)C3)cc2n1 19568519 UQGXAZSCCWBHPZ-LBPRGKRZSA-N 405.380 2.463 0 40 HEAB CN(C)C(=O)c1sc2ncccc2c1[C@H]1CCN(S(=O)(=O)N2CCCC2)C1 19702290 KONTXJTVFRZRKI-ZDUSSCGKSA-N 408.549 2.128 0 40 HEAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(C)CC1 19941357 GMXMGNWSKQRONU-IBGZPJMESA-N 409.538 2.305 0 40 HEAB Cc1ccc(C(=O)N[C@@H](C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C(C)C)cc1 23077520 HSSGNRISPZWOBV-LJQANCHMSA-N 424.457 2.101 0 40 HEAB Cc1cc(C)n2ncc(C(=O)N3CCN(Cc4nc(-c5ccsc5)no4)CC3)c2n1 23111121 NPWNKQWBUVVGNK-UHFFFAOYSA-N 423.502 2.416 0 40 HEAB C[C@H](NC(=O)[C@H](C)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)c1ccccc1 23218164 YUICGCWJODBCPG-SPEDKVCISA-N 423.513 2.237 0 40 HEAB CC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3nc(C(C)(C)C)no3)CC2)c1 23904151 OBYSBYJFDMLEHO-UHFFFAOYSA-N 406.508 2.076 0 40 HEAB CCCN(C(=O)CSc1nc(CC2CCCC2)n[nH]1)[C@H]1CCS(=O)(=O)C1 25078978 DVYQBVDEHWMBCB-AWEZNQCLSA-N 400.570 2.055 0 40 HEAB O=C(NCc1cccnc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 26113079 LBFDUFPVNUDSNG-NRFANRHFSA-N 423.494 2.495 0 40 HEAB O=c1c(S(=O)(=O)c2ccccc2)cn(C[C@@H]2CCCO2)c(=O)n1-c1ccccc1 35681854 QSNYTBNEBKBYPR-KRWDZBQOSA-N 412.467 2.011 0 40 HEAB COc1cc(OC)c([C@H]2CC(=O)Nc3nc(N4CCOCC4)sc32)cc1OC 36358312 MDINYPGZFQLJKK-GFCCVEGCSA-N 405.476 2.480 0 40 HEAB O=C(NCCCS(=O)(=O)Cc1ccccc1)c1nc(N2CCCC2)ncc1Cl 40154317 CWQAGLITKZDISX-UHFFFAOYSA-N 422.938 2.465 0 40 HEAB CCOc1ccc(CNC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1 44905048 AWLZRKHGNXNGQX-UHFFFAOYSA-N 418.515 2.177 0 40 HEAB COCCC(=O)N1CCO[C@@](Cc2ccc(-c3ccc(F)cc3)cc2)(C(N)=O)C1 72389285 DLWCCXMNEWPEEU-JOCHJYFZSA-N 400.450 2.155 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ccc3c(c2)OC[C@H]3O)c1 79016384 FLIRWJFGAVFXIL-GOSISDBHSA-N 420.487 2.160 0 40 HEAB C[C@@H](O)CN1CCC(CN(C)S(=O)(=O)c2sccc2Br)CC1 95433020 XSDYVZGFCWOPIF-LLVKDONJSA-N 411.387 2.224 0 40 HEAB CCN1CC[C@@]2(CN(C(C)=O)CC23CCN(C(=O)c2cccc(OC)c2)CC3)C1=O 96144106 KURPFXQKKRXIRU-HSZRJFAPSA-N 413.518 2.018 0 40 HEAB CC(C)CN1C[C@@]23CN(C(=O)Nc4ccccc4Cl)C[C@@H](C[C@@H]2S1(=O)=O)O3 96146087 FGOXLPPEHIYMPD-SKDZVZGDSA-N 413.927 2.385 0 40 HEAB Cc1cc(C)cc(C(=O)N2CCc3nc(N4CCOCC4)nc(N(C)C)c3CC2)c1 96254877 QMLBPTOKPPAOQE-UHFFFAOYSA-N 409.534 2.237 0 40 HEAB COc1cccc(N(CCCC(=O)NCCN(C)c2ccccc2)S(C)(=O)=O)c1 222595777 BMHOLDDYVAXEAY-UHFFFAOYSA-N 419.547 2.494 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCCc2ccccc2OC)cc1 223363042 HUYFQWSEFAVRLP-UHFFFAOYSA-N 406.504 2.073 0 40 HEAB Cc1nnc(C)n1N1CNC2=N[C@@H]([C@@H]3CC=CCC3)n3c(nc4ccccc43)N2C1 226313387 HKWAVFZWXZLTSN-VQIMIIECSA-N 403.494 2.432 0 40 HEAB Cc1cc(Br)ccc1S(=O)(=O)N1CCC[C@H](C(=O)NC2CC2)C1 227116571 JLCISHMXGRRZCG-LBPRGKRZSA-N 401.326 2.437 0 40 HEAB COc1ccc(CN2C[C@]3(CCN(C(C)=O)C3)Oc3ccccc3S2(=O)=O)cc1 306128765 HJYHMGRMUUCIQR-OAQYLSRUSA-N 416.499 2.270 0 40 HEAB COC(=O)[C@@H]1COC2(CN(C(=O)OC(C)(C)C)C2)CN1C(=O)OCc1ccccc1 382674661 LEFRJEXHDSKIOQ-INIZCTEOSA-N 420.462 2.187 0 40 HEAB COC[C@@H](C)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cc(C)ccc1OC 408619306 HEBSBSIOEAQAKK-OAHLLOKOSA-N 424.494 2.489 0 40 HEAB COc1cc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc(OC)c1OC 881697 XKIDBLBMEIZOQC-UHFFFAOYSA-N 402.432 2.009 0 40 HEAB O=C([C@H]1CCCN1S(=O)(=O)c1cccs1)N1CCN(c2ccccc2)CC1 2469111 USTAXIYVGXRTSI-QGZVFWFLSA-N 405.545 2.250 0 40 HEAB O=c1c2ccccc2nc(SCc2cc(=O)n3ccsc3n2)n1CCCO 3455003 SNYHCCAESRYAHZ-UHFFFAOYSA-N 400.485 2.141 0 40 HEAB COCCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 4691044 LSUDLVNSRZFKBD-UHFFFAOYSA-N 422.503 2.052 0 40 HEAB CCOC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O 5006921 WOKQJXMTVROELE-LFIBNONCSA-N 418.471 2.287 0 40 HEAB COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@@H](C)C(=O)c1c[nH]c2ccccc12 6120640 XQYCKUVLSBHGOT-NSHDSACASA-N 402.428 2.252 0 40 HEAB COc1ccc(OC)c(-c2nnc(NC(=O)[C@@H](C)Sc3nncn3C)s2)c1 6529076 QQGCCQHNMQAFQE-SECBINFHSA-N 406.493 2.470 0 40 HEAB Cc1cc(NC(=O)Cn2c(=O)n(C)c(=O)c3sccc32)ccc1Br 6679698 LDQSURLOUNURGO-UHFFFAOYSA-N 408.277 2.471 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C[C@H]2COc3ccccc3O2)cc1NC(C)=O 7685460 STZRIXKAXKUBKU-AWEZNQCLSA-N 406.460 2.114 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1 7986538 BUJSCRATXNZWDZ-UHFFFAOYSA-N 417.487 2.305 0 40 HEAB Cc1cccc2nc(CSc3ccc(S(=O)(=O)N4CCCC4)cn3)cc(=O)n12 8707325 AALMMVOMDQJRIR-UHFFFAOYSA-N 416.528 2.475 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)Nc3ccccc3C(=O)NC(C)(C)C)cc21 8783090 XTYFRDPFXOVMDD-UHFFFAOYSA-N 403.460 2.461 0 40 HEAB COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCc3ccccc3OC)[C@@H]4C2=O)c1 8880053 ANIUOEFJHVZHBF-GECPAALWSA-N 420.465 2.307 0 40 HEAB biogenic CN(CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1)[C@@H]1CCS(=O)(=O)C1 8940295 ULQUAWPWVZLHNS-MJGOQNOKSA-N 400.500 2.272 0 40 HEAB Cc1ccc(S(=O)(=O)CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1 9426520 JXBKOGLUBONRQG-INIZCTEOSA-N 416.499 2.316 0 40 HEAB CCn1c(SCC(=O)NC2CCCCCC2)nnc1-c1nonc1NC(C)=O 9877582 ZDYFNXXUBWZNBX-UHFFFAOYSA-N 407.500 2.238 0 40 HEAB CN(C(=O)CN1CC[C@]2(CCC1=O)CNC(=O)c1ccccc1O2)C1CCCCC1 12086586 ICXTWCZPZOJQAP-HSZRJFAPSA-N 413.518 2.351 0 40 HEAB Cn1nccc1CN1CCC(c2nc(-c3ccccn3)ncc2S(C)(=O)=O)CC1 12119419 AMZGAGHHMAQCCF-UHFFFAOYSA-N 412.519 2.055 0 40 HEAB CC(=O)N[C@@H](c1nccs1)C1CCN(C(=O)C[C@H]2NC(=O)c3ccccc32)CC1 12365755 CBNQZKKGGILTFI-IEBWSBKVSA-N 412.515 2.434 0 40 HEAB Cc1ccc(NC(=O)CN2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1C 15047738 GBQLROBNWWYEME-NRFANRHFSA-N 409.486 2.368 0 40 HEAB Cc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCOCC3)c(=O)[nH]c2c1 19222076 XRRLKBFAJBOFAS-NRFANRHFSA-N 416.485 2.293 0 40 HEAB Cc1nc([C@H]2CCCN(C(=O)c3ccc(S(N)(=O)=O)cc3)C2)c2sccn12 19240762 KMHZEMFXZMLZSM-AWEZNQCLSA-N 404.517 2.371 0 40 HEAB CC(C)N1CCC2(CC1)NC(=O)N([C@@H]1CCCN(C(=O)Cc3ccccc3)C1)C2=O 19699844 CXDKSNNPEPWULB-LJQANCHMSA-N 412.534 2.015 0 40 HEAB CCc1ccc(-n2c(=O)[nH]c(O)c([C@@H]3NCCc4cc(OC)c(OC)cc43)c2=O)cc1 20410452 WRVFUZUNWYBQFO-HXUWFJFHSA-N 423.469 2.046 0 40 HEAB biogenic CCCCn1cc(NC(=O)C2=CC(c3ccc(C)cc3)=NS(=O)(=O)N2C)cn1 20595009 ICEWSXYCLSFEAH-UHFFFAOYSA-N 401.492 2.494 0 40 HEAB CCOc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccccc3C)CC2)cc1 23134951 ARBZGELSPYELGC-UHFFFAOYSA-N 406.490 2.327 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(CN3CCCC3=O)c2)cc1 30480832 XNNLGJAYSGOUSA-UHFFFAOYSA-N 401.488 2.312 0 40 HEAB Cc1nccn1-c1cc(CNC(=O)c2cccc(N3CCCS3(=O)=O)c2)ccn1 40108363 GPAAQJVDCKCADD-UHFFFAOYSA-N 411.487 2.046 0 40 HEAB Cc1ccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 44908958 NEWCDCRJIXYWPX-IBGZPJMESA-N 404.488 2.026 0 40 HEAB COc1cc(CN2CCc3c(O)nc(N4C[C@H](C)O[C@H](C)C4)nc3C2)cc(OC)c1 72347263 ZEVRSMQUTLAZQO-GASCZTMLSA-N 414.506 2.371 0 40 HEAB Cc1ccc2c(c1)C(=O)NCC1(CCN(C(=O)CSc3nnc(C)s3)CC1)O2 72393314 OBZUYVILOPQIAE-UHFFFAOYSA-N 418.544 2.431 0 40 HEAB CC(=O)Nc1cccc(NC(=O)[C@H](C)NC(=O)N2CCN(Cc3ccccc3)CC2)c1 79473923 KBZUIFBDVKZFHO-KRWDZBQOSA-N 423.517 2.499 0 40 HEAB CC(C)c1nnc(NC(=O)CNC(=O)N2CCN(Cc3ccccc3)CC2)s1 79483378 OFAFROYCAYORAZ-UHFFFAOYSA-N 402.524 2.127 0 40 HEAB O=C(CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)NCCc1cccc(F)c1 84372455 SACBJCQTTZOPBS-UHFFFAOYSA-N 420.384 2.362 0 40 HEAB O=C(Nc1ccc2oc(=O)n(CC(=O)N3CCCCC3)c2c1)[C@H]1CCCc2cn[nH]c21 89807357 GFBMTTGUEVMYJW-INIZCTEOSA-N 423.473 2.389 0 40 HEAB CN1C(=O)C[C@H](NC(=O)c2ccc(S(C)(=O)=O)cc2)[C@H]1c1ccc(Cl)cc1 95454074 UJPWWQGTKWWKAF-FUHWJXTLSA-N 406.891 2.445 0 40 HEAB CSCC[C@@H](Nc1nc(C)cc(C)n1)C(=O)N1CCN(c2ccccn2)CC1 95472177 SPHWVTVPOJCPIE-QGZVFWFLSA-N 400.552 2.371 0 40 HEAB O=C(Nc1ccc(F)cc1)N1CCN([C@@H]2CCCN(C3CCOCC3)C2=O)CC1 95998829 CIWXJCCLYQAPGO-LJQANCHMSA-N 404.486 2.145 0 40 HEAB COc1cccc(CN2CCC[C@]3(CCN(S(=O)(=O)c4cn(C)cn4)C3)C2)c1 96215607 OJOYOAGEZLFRMT-FQEVSTJZSA-N 404.536 2.106 0 40 HEAB CC(C)c1ccc(S(=O)(=O)N2CCCn3nnc(Cn4cccn4)c3C2)cc1 96259549 HUDOSCGFZYFKHF-UHFFFAOYSA-N 400.508 2.241 0 40 HEAB CCN1CCC[C@H]1CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1 101498975 WDKZIRCIAYUKBA-OTWHNJEPSA-N 407.580 2.372 0 40 HEAB COc1ccc(OC)c([C@H](C)NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)c1 222765607 VFBUXXYIURDIDL-AWEZNQCLSA-N 424.494 2.482 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCC(C)C)s1 223176262 HGRXDKVLZARMBX-UHFFFAOYSA-N 411.509 2.073 0 40 HEAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)COc2ccccc2Cl)cc1 224234049 FHYILVJUCPINGZ-UHFFFAOYSA-N 412.895 2.164 0 40 HEAB CC1CCN(c2cc(N3CCOCC3)nc(NC(=S)NC[C@H]3CCCO3)n2)CC1 225907608 SKYFUDZKPLXGTL-MRXNPFEDSA-N 420.583 2.015 0 40 HEAB COc1ccc2c(c1)O[C@@]1(C[C@H]3CC[C@H]1C[C@H]3C(=O)NCCCN(C)C)NC2=O 247944792 JOTYETFAAWLRLI-OLMRKFRDSA-N 401.507 2.018 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@H](c2ccoc2)N2CCSCC2)cc1 253399372 IYPGAIBWQXKHKV-GOSISDBHSA-N 409.533 2.306 0 40 HEAB O=C(NCC1CC1)c1nnc2n1CC[C@@]1(CC2)CCN(C(=O)c2cccc(F)c2)C1 585106762 CSSOZCFKJCCDQL-JOCHJYFZSA-N 411.481 2.426 0 40 HEAB COc1ccc(-c2ccc3c([C@@H]4CN(C(=O)c5ncn(C)n5)CCO4)ncn3c2)cc1 585113178 XIBSHOAXYLXDOO-IBGZPJMESA-N 418.457 2.352 0 40 HEAB CCOc1ccc(S(=O)(=O)N2C[C@H]3CN(c4cc(C)ncn4)C[C@@H]3C2)cc1C 1775974962 YTDXXFHPFYJZLW-IAGOWNOFSA-N 402.520 2.249 0 40 HEAB CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCC(=O)N2CCCCC2)cc1 713066 PVKDUZMZISXSJI-IBGZPJMESA-N 417.531 2.434 0 40 HEAB C[C@H]1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)c2C(N)=O)C1 2657077 RZYABKBWFGQECJ-NSHDSACASA-N 421.544 2.474 0 40 HEAB COc1ccc(C(=O)Oc2ccccc2C(C)=O)cc1S(=O)(=O)N1CCOCC1 2659973 KFSDDGXIVDKCSS-UHFFFAOYSA-N 419.455 2.138 0 40 HEAB NS(=O)(=O)c1ccc(N[C@H](NC(=O)c2cccs2)C(=O)c2ccccc2)cc1 2682749 WJLBTZBYMAHIBJ-GOSISDBHSA-N 415.496 2.446 0 40 HEAB COCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 2938260 CEXHASLIYOUTJB-SFHVURJKSA-N 410.923 2.382 0 40 HEAB Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc1n2CCN1Cc1ccco1 3015566 HEQJFXLNINGWPP-UHFFFAOYSA-N 411.849 2.212 0 40 HEAB O=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)NCc1ccco1 3291022 YTSAPNWAYDTHJD-UHFFFAOYSA-N 403.394 2.452 0 40 HEAB COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCCC(C)C)cc1 4061408 SNBPSKZPOVWFJE-UHFFFAOYSA-N 401.492 2.382 0 40 HEAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCNC(C)=O)ccc2C)cc1 6368732 JVEZNVRBEGKNSE-UHFFFAOYSA-N 405.476 2.269 0 40 HEAB CC(C)Cc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1 6839334 IMYNQLSPPTXGDJ-LBPRGKRZSA-N 402.476 2.499 0 40 HEAB C[C@@H](OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc2c(c1)OCO2 8851080 VOURXVBBOSYGJD-CYBMUJFWSA-N 424.409 2.362 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCC3)cc2)cc1 9954155 MMQJSMYISSUECX-UHFFFAOYSA-N 417.487 2.081 0 40 HEAB CCn1cc([C@@H]2C[C@@H](C(=O)Nc3ccccc3SC)N(C)S(=O)(=O)N2)c(C)n1 12130355 GKZKFNYNFQSWHJ-HOTGVXAUSA-N 423.564 2.152 0 40 HEAB COc1cc(CN2Cc3ccccc3C[C@H]2C(=O)N2CCC(C(N)=O)CC2)ccc1O 12628163 ZVWBDGJNFQTNNZ-FQEVSTJZSA-N 423.513 2.052 0 40 HEAB Cn1c(=O)n(CC(=O)NCC(=O)Nc2cc(Cl)ccc2Cl)c2ccccc21 12824278 LMDMJIBMCGZWHO-UHFFFAOYSA-N 407.257 2.402 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H](C)c3cccs3)CC2)cc1 13055657 GJGNOIGXYWDTOT-INIZCTEOSA-N 407.561 2.240 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(NC(C)=O)cc1 13581028 LKQCQDMHPLCAPX-UHFFFAOYSA-N 409.439 2.052 0 40 HEAB CN(C)CCCSc1nc(-c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C 13723608 LUWVCRNQWOVYLC-UHFFFAOYSA-N 419.938 2.391 0 40 HEAB COc1cc(-c2nc(CC(=O)N3CCC(C(N)=O)CC3)cs2)cc(OC)c1OC 13726222 KKRKCHUXBQZQAS-UHFFFAOYSA-N 419.503 2.102 0 40 HEAB O=C(Cc1c[nH]c2ccccc12)NCc1ccccc1S(=O)(=O)N1CCOCC1 14251804 DEUJEGCAEIASAH-UHFFFAOYSA-N 413.499 2.048 0 40 HEAB O=c1c2nnn(-c3cccc(Cl)c3)c2ncn1Cc1nc(-c2ccccn2)no1 16843167 VSPBXFPUFQRKSM-UHFFFAOYSA-N 406.793 2.124 0 40 HEAB CCCCOCCOCCOCCOCCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 17917606 NBJRHIDLXOLEOF-FGYAAKKASA-N 409.523 2.050 0 40 HEAB CNC(=O)[C@H](c1ccc(OC)c(OC)c1)[C@H](C(=O)NC)c1ccc(OC)c(OC)c1 18193518 PCSLNHGPTMXWLG-WOJBJXKFSA-N 416.474 2.080 0 40 HEAB CC(=O)N1CCc2cc(S(=O)(=O)N3CCC(Oc4cccnc4)CC3)ccc21 19019250 OUTWWYBSWVKLAF-UHFFFAOYSA-N 401.488 2.223 0 40 HEAB CC1(C)Cc2nc(-c3cnccn3)ncc2[C@@H](NC(=O)[C@@H]2CC(=O)N(C3CC3)C2)C1 19461588 ZMSWREPXWBIWPL-DYVFJYSZSA-N 406.490 2.074 0 40 HEAB CCN1C[C@@H](C(=O)Nc2nc(CS(=O)(=O)c3ccc(C)cc3)cs2)CC1=O 19526993 OPNDQXKZCRYWKQ-ZDUSSCGKSA-N 407.517 2.232 0 40 HEAB Cc1nc(-c2cncnc2[C@H]2CCN(S(=O)(=O)c3ccc(C)c(F)c3)C2)no1 19693871 NNFLEFIYZOKMLA-ZDUSSCGKSA-N 403.439 2.461 0 40 HEAB O=C1O[C@H](C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)Cc2ccccc21 22518861 DELFRGOBAJVKKA-INIZCTEOSA-N 424.482 2.224 0 40 HEAB COc1cccc([C@H](CNS(=O)(=O)c2cc(F)ccc2F)N2CCOCC2)c1 23108040 BOFFJPBCUVPHJD-SFHVURJKSA-N 412.458 2.325 0 40 HEAB CCC1(CC)NC(=O)N(CC(=O)O[C@H](C)C(=O)Nc2ccccc2SC)C1=O 23653384 PTRRVSIZJDAKOD-GFCCVEGCSA-N 407.492 2.389 0 40 HEAB CS(=O)(=O)c1ccc2nc(NC(=O)[C@H]3CC(=O)N(Cc4ccco4)C3)sc2c1 32093578 RSZWYEQUDVOOAS-NSHDSACASA-N 419.484 2.280 0 40 HEAB NC(=O)[C@@H]1CCCCN1CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 32751441 UAQMERLALRIXIF-QFIPXVFZSA-N 420.557 2.260 0 40 HEAB CC(C)OC(=O)CCNC(=O)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 32796800 MNJOQKPDHAEWQS-UHFFFAOYSA-N 424.544 2.341 0 40 HEAB O=C(CN1C(=O)C(=O)N(Cc2cccs2)C1=O)Nc1ccc(OC(F)F)cc1 32814406 SITWKFOJXIALTM-UHFFFAOYSA-N 409.370 2.279 0 40 HEAB O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1CCc1ccccc1 35877151 WDEINBOUOXDXJQ-MTXNFPGFSA-N 401.466 2.156 0 40 HEAB Cn1cc([C@H](C(=O)O)N2CCN(Cc3cccnc3)CC2)c2cc(C(=O)O)ccc21 36357962 LQQHNDROHIFTEC-HXUWFJFHSA-N 408.458 2.215 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)N1CCN(C(=O)[C@H]2C[C@H]2c2ccc(F)cc2)CC1 38730482 OSNIWRHSHDVXJK-ROUUACIJSA-N 423.444 2.208 0 40 HEAB COC(=O)N1CCC(CNC(=O)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 43941872 XNMMQPDQVCZALQ-UHFFFAOYSA-N 403.357 2.118 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)NC(=O)c2ccoc2)ccc1C 48251458 UJNXOABOTYCNRL-AWEZNQCLSA-N 407.492 2.376 0 40 HEAB COc1cccc(CNC(=O)Cn2cnc3c(-c4ccncc4)nsc3c2=O)c1 49401672 LYNOOBGECZGIQW-UHFFFAOYSA-N 407.455 2.240 0 40 HEAB Cc1c(C(=O)NCCc2ccccc2Br)cnn1-c1ccc(O)nn1 61557482 GSGQYGMQNSZHPZ-UHFFFAOYSA-N 402.252 2.411 0 40 HEAB CCOc1ccccc1-n1ccn(CC(=O)N[C@H](C)c2cccc(OC)c2)c(=O)c1=O 67319640 LANXTDKAAHEXGP-MRXNPFEDSA-N 423.469 2.284 0 40 HEAB CC(C)(C)OC(=O)NC1CCN(C(=O)C[C@H]2NC(=O)c3ccccc3N=C2O)CC1 79473561 MQBKOSFUFSGIJN-MRXNPFEDSA-N 416.478 2.292 0 40 HEAB O=C(COc1cccc(N2CCCC2=O)c1)N1CC[C@@H]2[C@H](CCC(=O)N2C2CC2)C1 95435077 VXPOWVMMVGJGLZ-OXQOHEQNSA-N 411.502 2.194 0 40 HEAB CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cn(-c2ccccc2)nc1C(=O)OCC 96306092 KXOROWTYVVCOSY-INIZCTEOSA-N 414.487 2.405 0 40 HEAB COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccccc1)N1N=CC=C[C@H]21 104135787 YTMORUVLRVHJGM-AFYVEPGGSA-N 401.422 2.292 0 40 HEAB Cc1cc(S(=O)(=O)NC2CC2)ccc1OCC(=O)Nc1ccc2c(c1)OCCO2 223055645 KSGOCHAAEFGOQM-UHFFFAOYSA-N 418.471 2.224 0 40 HEAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCN(C)c1ccccc1 223427688 HPUPVFXUGFNCPT-QGZVFWFLSA-N 419.547 2.492 0 40 HEAB CC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCCN1CCOCC1)c1ccccc1 223474721 YPDVEENPGQTQDL-JOCHJYFZSA-N 413.493 2.364 0 40 HEAB CCOC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc(OC)cc1 224853767 NBPGVIIZJLHAKM-UHFFFAOYSA-N 409.460 2.471 0 40 HEAB O=C1N(Cc2ccncc2)CCO[C@]12CN(Cc1ccccn1)C[C@H]2c1cccnc1 306141369 VTDSFOBHQAYXQL-UPVQGACJSA-N 415.497 2.269 0 40 HEAB CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1 408596308 SAKMYKOMKWCJAP-AWEZNQCLSA-N 419.503 2.126 0 40 HEAB COc1cc(OC)nc(N2CCOC[C@]3(CC(=O)N([C@H](C)c4ccccc4)C3)C2)n1 585104514 OOTXJIQSDSWADJ-OPAMFIHVSA-N 412.490 2.310 0 40 HEAB Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)N1CCC(O)(c3ncnn3C)CC1)O2 1153932099 USNMPGVAUAWPGI-NRFANRHFSA-N 414.506 2.040 0 40 HEAB COc1ccc(C(=O)NCc2nnc(SCC(=O)NC3CCCCC3)n2C)cc1 813768 BAXJLAKRDJWIQB-UHFFFAOYSA-N 417.535 2.295 0 40 HEAB Cc1coc2c(C)c3oc(=O)c(CC(=O)N(CC(=O)O)CC(=O)O)c(C)c3cc12 2152388 MCYARUAFRBPAGD-UHFFFAOYSA-N 401.371 2.005 0 40 HEAB biogenic COc1ccc(CNC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 3275478 BSRXLQGJQFRFTD-IZZDOVSWSA-N 416.499 2.046 0 40 HEAB CN1CCc2c([nH]c3ccccc23)[C@H]1c1c(O)[nH]c(=O)n(Cc2ccccc2)c1=O 3985161 NGKSGHOITBEMOT-HXUWFJFHSA-N 402.454 2.349 0 40 HEAB biogenic CCOC(=O)C(Sc1nc2sc3c(c2c(=O)n1C)CCCC3)C(=O)OCC 4957085 PXVBAUHDKXQANR-UHFFFAOYSA-N 410.517 2.461 0 40 HEAB O=C(O)CNC(=O)[C@@H](CSCc1ccccc1)NC(=O)OCc1ccccc1 5023311 SCHXDIJMIOESRJ-QGZVFWFLSA-N 402.472 2.416 0 40 HEAB COc1ccccc1-c1ccc(=O)n(CC(=O)N2CCN(c3ccccc3)CC2)n1 5380850 ITBPCCPAWZYATO-UHFFFAOYSA-N 404.470 2.268 0 40 HEAB CCCNC(=O)c1ccc(Cn2c(SCC(N)=O)nc3ccccc3c2=O)cc1 8610110 TXVDFPMCQNHORE-UHFFFAOYSA-N 410.499 2.162 0 40 HEAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)N[C@H](Cc2ccccc2)C1=O 8746817 WDSRFEQMBWZVFR-OXJNMPFZSA-N 422.485 2.013 0 40 HEAB Cc1ccc(N2C[C@H](CNS(=O)(=O)c3ccc4c(c3)OCCO4)CC2=O)cc1 9037001 KACMLPRQXJBDPW-HNNXBMFYSA-N 402.472 2.098 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)CC)c3ccccc3O2)cc1 10009097 WRTAFUZNAKTFIM-GOSISDBHSA-N 418.471 2.419 0 40 HEAB CCOc1ccccc1NC(=O)COC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O 10055705 CAEORXZMIAUNOS-UHFFFAOYSA-N 417.462 2.068 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CSc1ccnc2c1c(=O)n(C)c(=O)n2C 10217127 ZGZZZYJSGSJQMY-UHFFFAOYSA-N 420.878 2.025 0 40 HEAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)c1ccccc1 12539979 ZKQJMRHMGRXDHH-OAHLLOKOSA-N 405.545 2.381 0 40 HEAB COC(=O)C1(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CCCCC1 12699469 MDNGOXBDFJXZEJ-UHFFFAOYSA-N 422.547 2.388 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)OC 13690857 YSYRIPZQPKTNRF-KDOFPFPSSA-N 400.479 2.223 0 40 HEAB Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1c(F)cccc1F 13956692 MBMUXGDSZNFLHK-UHFFFAOYSA-N 407.402 2.347 0 40 HEAB C[C@@H](NC(=O)c1ccc(=O)n(Cc2ccccc2)n1)c1ccc(-n2cncn2)cc1 14095392 PQARBCYHTVTVCC-MRXNPFEDSA-N 400.442 2.363 0 40 HEAB COc1cc([C@H]2C(C(N)=O)=C(C)Nc3nc(-c4ccncc4)nn32)cc(OC)c1OC 17243888 AIGXMPWETUJJTK-KRWDZBQOSA-N 422.445 2.140 0 40 HEAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCO)ncnc4c23)CO1 19118220 SLBJUMNIIHAQMM-UHFFFAOYSA-N 415.519 2.332 0 40 HEAB CC[C@@H](Oc1ccc2c(c1)OCO2)C(=O)N1CCC(O)(Cn2ccnc2C)CC1 19499354 MXXXFSWMKGUPLF-QGZVFWFLSA-N 401.463 2.131 0 40 HEAB NC(=O)c1ccc(-c2nccnc2[C@H]2CN(C(=O)CC3(O)CCCCC3)CCO2)cc1 19693421 VFASEYRAZUHELZ-GOSISDBHSA-N 424.501 2.228 0 40 HEAB CCN1CCC2(CC1)NC(=O)N([C@H]1CCCN(C(=O)CCC3CCCC3)C1)C2=O 19699805 VTGJTPFIJMZAPZ-SFHVURJKSA-N 404.555 2.354 0 40 HEAB Cc1nc([C@@H]2CCCCN2C(=O)CCC(N)=O)nc2c1CC(=O)N2Cc1ccccc1 19739628 QYOJAGMOUJVIPV-SFHVURJKSA-N 421.501 2.193 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2)cc1OC 20013103 MVYQJECVFVIILM-UHFFFAOYSA-N 400.403 2.241 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3[C@H](C(C)C)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 20610961 CWCVBOZHIWSQNV-KGYLXKDPSA-N 405.454 2.276 0 40 HEAB biogenic COc1ccccc1C(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1 20745542 WHHRTCCFBNBOFG-KRWDZBQOSA-N 407.470 2.033 0 40 HEAB C[C@H](C(=O)Nc1cc(F)ccc1F)N1CCN(CC(=O)N2CCCCCC2)CC1 22913433 STAOFCUBOGTZHY-MRXNPFEDSA-N 408.493 2.312 0 40 HEAB COc1ccc([C@H](CNC(=O)C(=O)Nc2ccc(F)cc2F)N2CCOCC2)cc1 23107460 WLGGSBCGHSCYKA-IBGZPJMESA-N 419.428 2.102 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NCCN(C)c1ccccc1 32845543 UDUXQWXSYLNLBY-LJQANCHMSA-N 407.511 2.381 0 40 HEAB C[C@H](OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(N)=O 32910962 RUBOFVIHBAJQFP-IFXJQAMLSA-N 409.442 2.422 0 40 HEAB COc1ccccc1CCNC(=O)c1ccccc1SC[C@]1(C)NC(=O)NC1=O 32986569 KNTMNWVSVRSSII-NRFANRHFSA-N 413.499 2.358 0 40 HEAB O=C1NC2(CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)N=C1c1ccccc1 35432746 XFBGMSRIDFNNQB-UHFFFAOYSA-N 405.426 2.065 0 40 HEAB O=C(CSc1ccnc(SCC(=O)NCc2ccco2)n1)NCc1ccco1 35655324 BIWPXIWNDIVANJ-UHFFFAOYSA-N 418.500 2.480 0 40 HEAB COc1ccc(C)cc1-n1nnnc1SCc1cc(=O)n2nc(C)sc2n1 40119286 UZIGAFKDDNUVHS-UHFFFAOYSA-N 401.477 2.044 0 40 HEAB CCCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc(O)cc1 40156138 WRJCJKRNSGENGJ-SFHVURJKSA-N 415.515 2.348 0 40 HEAB COc1ccc(CCNC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)cc1OC 44791570 LSEKCDSDOWBKAI-UHFFFAOYSA-N 420.531 2.446 0 40 HEAB CCOC(=O)CN(C(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C1CC1 57993865 UIRJZIMNVNKAOM-FQEVSTJZSA-N 420.465 2.448 0 40 HEAB COc1ccc(CNC(=O)Cn2c(=O)c3nnc(C(C)C)n3c3ccccc32)cc1 64871692 UYOWXQIXUIPLQI-UHFFFAOYSA-N 405.458 2.493 0 40 HEAB O=c1ccc(-c2cccs2)nn1CCNS(=O)(=O)CCOc1ccc(F)cc1 70637832 XSPQPLORIJMRIQ-UHFFFAOYSA-N 423.491 2.109 0 40 HEAB COc1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)c(OC)c1 71850206 ZBWIRLAJBGVMQE-HNNXBMFYSA-N 410.517 2.235 0 40 HEAB COc1ccccc1CNS(=O)(=O)c1cc2[nH]c(=O)[nH]c2cc1Br 78967558 CQSHZEUIZWDDQB-UHFFFAOYSA-N 412.265 2.106 0 40 HEAB CCc1nn(C)c(CC)c1S(=O)(=O)N[C@@H](c1c(C)nn(C)c1C)C(F)(F)F 95435973 YZSOGLREDWNUND-HNNXBMFYSA-N 407.462 2.477 0 40 HEAB O=C(C[C@H]1N=C(O)N(CCc2ccccc2)C1=O)N1CCO[C@@H](c2ccccc2)C1 95472677 KQEIZPGCOOZGOY-WOJBJXKFSA-N 407.470 2.344 0 40 HEAB COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)c1c(O)nc2ccc(C)cn2c1=O 96115537 CPSONUGYLGOFFQ-ZDUSSCGKSA-N 414.414 2.126 0 40 HEAB biogenic CC(C)Oc1cccc(CNC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1 219665231 CZUUXPJZCWMJHR-UHFFFAOYSA-N 402.472 2.325 0 40 HEAB CCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H]2CC(C)(C)Oc3ccc(OC)cc32)C1 222616008 WFIWMUDDEQDGAP-RHSMWYFYSA-N 410.536 2.475 0 40 HEAB COc1ccc(C(=O)NC[C@@H]2CCCO2)cc1CN(C)S(=O)(=O)c1ccccc1 224766935 DEGILFWUTYGZOB-SFHVURJKSA-N 418.515 2.425 0 40 HEAB CO[C@@H]1CN(CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)CC[C@]12CCCO2 257201337 AHGARTKMJFCTHC-YLJYHZDGSA-N 418.519 2.463 0 40 HEAB CC[C@H]1CCCCN1CCCNC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1 260759360 AUKPGNMGZYGXSV-KRWDZBQOSA-N 411.568 2.232 0 40 HEAB COc1ccc(-c2ccc3c([C@@H]4CN(C(=O)c5ccnn5C)CCO4)nnn3c2)cc1 306140650 UZQAKZCUTRCMCT-FQEVSTJZSA-N 418.457 2.352 0 40 HEAB Cc1cc(OC2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)nc(C)n1 390827842 LAFVWQFZRGCKMU-UHFFFAOYSA-N 419.503 2.487 0 40 HEAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCO)Cc2ccccc2Cl)cc1 409063202 IOIHTRTVRUJAQV-UHFFFAOYSA-N 410.923 2.338 0 40 HEAB C[C@@H]1Cc2c[nH]nc2[C@@H](C(=O)N(C)CCN(C)C(=O)[C@@H]2C[C@H](C)Cc3c[nH]nc32)C1 646686260 LNWHLEHSZXNZPC-DTDBQYNISA-N 412.538 2.082 0 40 HEAB Cc1nn(C)c2ncc(NC(=O)NCC3(O)CCN(Cc4ccccc4)CC3)cc12 1622877594 JWHDYTHWGJPRAI-UHFFFAOYSA-N 408.506 2.425 0 40 HEAB CCc1nnc2ccc(N3C[C@@H]4CN(c5cc(C(F)(F)F)ncn5)C[C@H]4C3)nn12 1888901259 ODPBQBANNDJIFG-VXGBXAGGSA-N 404.400 2.068 0 40 HEAB COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NC[C@H]4CCCO4)sc(=S)n3c2c1 2956450 FJPSTVMTTWZVAZ-SNVBAGLBSA-N 419.484 2.267 0 40 HEAB CCOC(=O)C(C(=O)OCC)c1nc(C)nc2c1nnn2Cc1ccccc1Cl 4983252 AQKBHDJDMXCWOH-UHFFFAOYSA-N 417.853 2.441 0 40 HEAB C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 8157279 SCQVDHILSDICIZ-OAHLLOKOSA-N 419.485 2.340 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3cccnc3)CC2=O)cc1 8405160 DFPUJOQBSUPJKE-HNNXBMFYSA-N 416.503 2.104 0 40 HEAB COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)CC2CCCCC2)CC1 9570124 LVYKXEREHIQNPB-UHFFFAOYSA-N 423.579 2.234 0 40 HEAB CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1-c1nonc1NC(C)=O 9877591 NJHGIBHCZIYOHO-NSHDSACASA-N 415.479 2.276 0 40 HEAB COc1ccccc1OCC(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 11450712 UKFNQGFACRLUFY-UHFFFAOYSA-N 410.517 2.105 0 40 HEAB CC(=O)Nc1cccc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c1 11451002 PAMKLSWUEWOXKC-UHFFFAOYSA-N 407.517 2.290 0 40 HEAB Cn1cccc1[C@@H](CNC(=O)C(=O)Nc1ccc2c(c1)OCO2)N1CCCCCC1 11898733 QHZFJTFJAWGROV-GOSISDBHSA-N 412.490 2.426 0 40 HEAB CC(C)[C@H](Sc1nnc(N2CCCCC2)n1Cc1ccco1)C(=O)NC(N)=O 12215860 FIGCQGFMMYMVHU-AWEZNQCLSA-N 406.512 2.221 0 40 HEAB COC(=O)c1ccc(NC(=O)Cn2nc(C)c3cnn(-c4ccccc4)c3c2=O)cc1 12227953 QUENNGQXIKTOQZ-UHFFFAOYSA-N 417.425 2.316 0 40 HEAB O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)N1CCCC1 12971094 UNAFDBZZDTWNGR-UHFFFAOYSA-N 421.501 2.146 0 40 HEAB NS(=O)(=O)c1cc(C(=O)NCc2ccc(NC(=O)C3CC3)cc2)ccc1Cl 12995243 QSVLKDLOOTWKCH-UHFFFAOYSA-N 407.879 2.266 0 40 HEAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(OC)c(OC)c2)cc1 13633176 OZZAHDIOAUWJNX-UHFFFAOYSA-N 408.476 2.362 0 40 HEAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 14520693 QKIZVMOYWLAZDS-OAQYLSRUSA-N 420.517 2.001 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N[C@@H](C)CCc2ccccc2)c1 16576298 RSILKUAWFIHBEA-INIZCTEOSA-N 420.531 2.462 0 40 HEAB NC(=O)C1CCN(c2ccc3cccc(OCC(=O)NCc4ccco4)c3n2)CC1 17170532 VRKZYBNDHSMMSX-UHFFFAOYSA-N 408.458 2.225 0 40 HEAB CCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1 17306778 IRAZMLFSQJYKHE-UHFFFAOYSA-N 412.899 2.059 0 40 HEAB Cc1ccc2c(c1)[C@H](NC(=O)CCN1C(=O)NC(C)(C)C1=O)CC1(CCOCC1)O2 19219346 USNLODLNDIOJJP-MRXNPFEDSA-N 415.490 2.205 0 40 HEAB C[S@@](=O)CCNC(=O)C1(Cc2cc(-c3ccc(F)cc3F)no2)CCOCC1 19573806 XHKKRPHXWQSNSB-NDEPHWFRSA-N 412.458 2.454 0 40 HEAB COc1cc(OC)c(OC)cc1CN1CCc2[nH]c(-c3ccncc3)nc(=O)c2CC1 19595009 JFGXUYRABIXNNP-UHFFFAOYSA-N 422.485 2.459 0 40 HEAB Cc1ccc(-c2nnn(CC(=O)N(C)Cc3ccccc3N3CCOCC3)n2)cc1 19661721 XMFVOMVGNRXYLX-UHFFFAOYSA-N 406.490 2.144 0 40 HEAB CNc1nc([C@@H]2CCCN(C)C2)nc2c1CN(C(=O)COc1ccc(F)cc1)CC2 19710311 RWOYWRVICKNUKY-OAHLLOKOSA-N 413.497 2.430 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(OC)c(OC)c2)cc1C 20016148 STASMAVMMGEQOD-AWEZNQCLSA-N 422.503 2.004 0 40 HEAB Cc1ccc(C)c(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)N(C)C)c1 20244344 LIOBANCXNMJERB-UHFFFAOYSA-N 424.611 2.299 0 40 HEAB CCn1c(O)c([C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)n(CC)c1=S 20411853 JTCVQEPGJJFAEY-OAHLLOKOSA-N 419.503 2.439 0 40 HEAB biogenic COc1ccc([C@@H](CNS(=O)(=O)c2ccc(C)cc2)N2CCN(C)CC2)cc1 22795009 NGIMGZOCQBBSQU-OAQYLSRUSA-N 403.548 2.271 0 40 HEAB CCOc1cc(CNCCN2CCOCC2)ccc1Oc1nnnn1-c1ccccc1 22937073 MOAJRKVOSJTEDA-UHFFFAOYSA-N 424.505 2.275 0 40 HEAB C[C@@H]1CN(C(=O)CN(Cc2ccc(C(=O)NC3CC3)cc2)Cc2ccco2)CCO1 26927078 SQJDELKPNWJMJG-QGZVFWFLSA-N 411.502 2.421 0 40 HEAB CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCCO2 35374830 RSFBDYKGWKPKKX-RXVVDRJESA-N 409.486 2.252 0 40 HEAB CCc1nc2nc3ccn(CCN4CCOCC4)c(=O)c3c(-c3ccccc3)n2n1 38828712 VIORUNFKYAWVPT-UHFFFAOYSA-N 404.474 2.001 0 40 HEAB O=C(CSc1nnnn1C1CCCC1)NC1CCN(C(=O)c2ccccc2)CC1 40058942 TYFNHYPUMYDPKV-UHFFFAOYSA-N 414.535 2.301 0 40 HEAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)NCCC(C)C)c1=O 57490705 GGMOSXPNPVRKOY-UHFFFAOYSA-N 401.488 2.385 0 40 HEAB COCCOC(=O)c1c(NC(=O)CN[C@H](C)c2ccccc2)sc(C(N)=O)c1C 58164049 MSNRFSDXZLMVAF-CYBMUJFWSA-N 419.503 2.248 0 40 HEAB COc1ccc(CNC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 64988556 FDMCHZYDLCIYBM-IBGZPJMESA-N 404.488 2.237 0 40 HEAB O=C(Cn1cnc2nc(N3CCCCC3)sc2c1=O)NCc1ccc(F)cc1 67317023 XLTMYCKDYORJMT-UHFFFAOYSA-N 401.467 2.299 0 40 HEAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCN(CCn2cccn2)CC1 77196849 ARYGMLBBRICPMQ-UHFFFAOYSA-N 402.442 2.299 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(C(=O)NC[C@@H](O)COc2cccc(C)c2)c1 78698822 QNBLLTXCBYFFFZ-GOSISDBHSA-N 420.531 2.195 0 40 HEAB NS(=O)(=O)c1cc(Br)cnc1NC[C@@H]1CCN(c2ccccc2)C1 95430934 JMXBMHPXHWUDIH-LBPRGKRZSA-N 411.325 2.430 0 40 HEAB COC(=O)C1CCN(CCCSc2nnnn2-c2cc(C)ccc2OC)CC1 95468088 NUMYMIYVPYOIQO-UHFFFAOYSA-N 405.524 2.347 0 40 HEAB COCCN1CC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)[C@@]2(CCN(C)C2=O)C1 96144027 FUFADQSSROOLAJ-QFIPXVFZSA-N 419.953 2.373 0 40 HEAB CSCC[C@H](C(=O)Nc1ccc(C(N)=O)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 96924574 HTOPSFAYLDMMCE-OWCLPIDISA-N 403.504 2.021 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1 102187037 HNXREPZKHYGADW-IERDGZPVSA-N 422.547 2.244 0 40 HEAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCOc2ccccc21 222639408 KCKLEEUXQSVHTR-UHFFFAOYSA-N 402.472 2.276 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)c(C)c1 224268028 PIWJNAVTLYXWCI-UHFFFAOYSA-N 420.487 2.440 0 40 HEAB CCOC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)c(F)c1 225105970 JYUVESATPCETOD-UHFFFAOYSA-N 411.407 2.321 0 40 HEAB CS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(CC(=O)NC3CC3)cc2)cc1 225616100 JKBKOCJSILJURO-UHFFFAOYSA-N 400.500 2.483 0 40 HEAB CCS(=O)(=O)N1CCC[C@H](C(=O)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)C1 260513042 ZJIDLGHYJHXMHN-YOEHRIQHSA-N 410.536 2.475 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)NCCCN2c3ccccc3C[C@H]2C)s1 260767843 PKMKLDFQSPKLAN-GFCCVEGCSA-N 409.537 2.006 0 40 HEAB CC(=O)N1CCC[C@H]1c1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccn12 306138063 RODVMELCTGBAKN-IBGZPJMESA-N 418.501 2.375 0 40 HEAB CCOc1cc(C(=S)NCc2ccco2)ccc1OCC(=O)N1CCOCC1 408572255 FWDZZTKOWWFIPS-UHFFFAOYSA-N 404.488 2.381 0 40 HEAB CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1 408596313 SAKMYKOMKWCJAP-CQSZACIVSA-N 419.503 2.126 0 40 HEAB O=C(NCC(F)(F)F)C1=NO[C@@]2(CCCN(Cc3ncc(C(F)(F)F)[nH]3)C2)C1 585101105 DQEIEJHZLSCNLV-ZDUSSCGKSA-N 413.322 2.218 0 40 HEAB NC(=O)C[C@]1(COc2ccc(Cl)cc2)CN(C(=O)C[C@@H]2CCCCO2)CCO1 585283215 CMTUEVFFVJPAAF-FXAWDEMLSA-N 410.898 2.151 0 40 HEAB Cc1nnc2c(N3CCC(NC(=O)C4(c5ccccc5)CCOCC4)CC3)nccn12 585398810 GYKUMNSCOQSNOD-UHFFFAOYSA-N 420.517 2.266 0 40 HEAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)N[C@H]3CN(Cc4ccccc4)CC[C@H]3C)ccc21 1648203036 RJUIKYXQYZPWQX-UZLBHIALSA-N 420.513 2.350 0 40 HEAB Cc1nc2ccccn2c1CN1CCO[C@]2(CO[C@H](C(=O)NC3CCCCC3)C2)C1 2056225737 ABSIBCOCIPLNSU-REWPJTCUSA-N 412.534 2.452 0 40 HEAB Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NC[C@@H](C)O 1431626 ZFHKLAZXIWKKDW-CYBMUJFWSA-N 411.487 2.220 0 40 HEAB CC(C)Cn1c(N)c(C(=O)CSc2nc3ccccc3s2)c(=O)n(C)c1=O 2622107 CVEYFZOFRUOTDU-UHFFFAOYSA-N 404.517 2.370 0 40 HEAB Cc1nn(C(F)F)c(C)c1S(=O)(=O)Nc1ncn(Cc2ccc(F)cc2)n1 2803964 SKHJLJHBEYJPOM-UHFFFAOYSA-N 400.386 2.475 0 40 HEAB CCCNC(=O)[C@H](NS(=O)(=O)c1ccc(I)cc1)C(C)C 3084076 RQYDQKZDIOWPJM-CYBMUJFWSA-N 424.304 2.120 0 40 HEAB Cc1cc(NC(=O)COC(=O)[C@@H]2CS[C@]3(c4ccc(F)cc4)CCC(=O)N23)no1 3379092 UXKJNERISRRKFU-LIRRHRJNSA-N 419.434 2.195 0 40 HEAB C[C@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 3554951 JOMOCRCMTAIBQO-VIFPVBQESA-N 424.331 2.133 0 40 HEAB CCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OC)cc2OC)n(C)c1=O 4249494 JWELZTGMDTVXOD-ZDUSSCGKSA-N 413.478 2.112 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCCn1ccnc1)c1ccc(Cl)cc1Cl 4912774 ISSFRTABZWOZTJ-UHFFFAOYSA-N 405.307 2.162 0 40 HEAB CCOC(=O)[C@@H]1[C@H](c2ccc(OCC)c(OC)c2)NC(=S)N[C@@]1(O)C(F)(F)F 6148035 RANYCJPDYHBYIW-XEZPLFJOSA-N 422.425 2.043 0 40 HEAB CC(C)N1C(=O)[C@H](NC(=O)C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21 8764766 KNSVBXCWPGSUCV-HXUWFJFHSA-N 404.470 2.439 0 40 HEAB biogenic Cc1ccc(N2C[C@@H](C(=O)NCc3nnnn3-c3ccc(C)c(C)c3)CC2=O)cc1 8831337 JGADOWONHONPCF-KRWDZBQOSA-N 404.474 2.257 0 40 HEAB COC(=O)CCn1c(SCC(=O)Nc2nc(C)cs2)nc2ccccc2c1=O 9124814 CTDQCSLPELOCDQ-UHFFFAOYSA-N 418.500 2.455 0 40 HEAB COc1cc(OC)cc([C@@H](NS(=O)(=O)c2c(C)noc2C)c2nccn2C)c1 10748601 ZTAOLLYKYCAWLH-MRXNPFEDSA-N 406.464 2.110 0 40 HEAB CCOc1ncccc1C(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1 11001082 KWQBBQRPTZIDSE-UHFFFAOYSA-N 403.504 2.326 0 40 HEAB Cc1nc(-n2nc(C3CC3)cc2NC(=O)[C@@H]2COc3ccccc3O2)[nH]c(=O)c1C 12127488 WGVLITZSSSGPHT-KRWDZBQOSA-N 407.430 2.228 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2ccc(O)cc2)NC(=O)N[C@@H]1c1cccs1 12485365 IXDAGQVVAYZGFX-MRXNPFEDSA-N 402.428 2.482 0 40 HEAB Cc1sc2ncnc(N3CCC(C(=O)N(C)[C@@H]4CCS(=O)(=O)C4)CC3)c2c1C 12784091 YEBXSICFARJQGK-OAHLLOKOSA-N 422.576 2.170 0 40 HEAB COc1ccccc1CNC(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(CCc4ccccc4)C(=O)[C@@H]13)O2 12893553 CRYARQYKKUZZFF-FUCAVZNHSA-N 418.493 2.336 0 40 HEAB biogenic O=C(NC[C@@H]1CN(Cc2ccccc2)CCO1)c1cccc(NC(=O)[C@@H]2CCCO2)c1 12932551 PYZHFJIARPFHKA-YADHBBJMSA-N 423.513 2.435 0 40 HEAB CC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 17813087 SPTJITJYAUYTMH-UHFFFAOYSA-N 407.580 2.326 0 40 HEAB Cc1nc(CN2CCN(C(=O)[C@@H](C)N3C(=O)[C@H](C)Oc4ccccc43)CC2)cs1 19285567 CLSGFUDSLXRJAK-CABCVRRESA-N 414.531 2.298 0 40 HEAB O=C(Cn1ccnc1)N1CCO[C@H](c2nc(Cc3cccc(C(F)(F)F)c3)no2)C1 19293324 NZQGBQJIARGIMK-HNNXBMFYSA-N 421.379 2.476 0 40 HEAB COc1cccc(N2C[C@H](C(=O)N3CCC[C@H](c4n[nH]c5nccnc45)C3)CC2=O)c1 19565763 LBDDPGYNXZCUMO-LSDHHAIUSA-N 420.473 2.121 0 40 HEAB CC(C)Oc1ccc(CNC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 20452769 LINXIPPGKNFOCI-LJQANCHMSA-N 404.488 2.317 0 40 HEAB O=C(CCn1cnc2sccc2c1=O)NCc1ccc(C(=O)N2CCCC2)cc1 21140120 DFNLIJAEKZDVPZ-UHFFFAOYSA-N 410.499 2.401 0 40 HEAB COc1cccc(-c2cc(C(=O)O)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)c1 26421275 QOTUFZGGFFEPFC-ZDUSSCGKSA-N 401.444 2.473 0 40 HEAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N(Cc2cc(=O)n3cccc(C)c3n2)C1=O 31749005 AQEMOCCCDXSLMS-JOCHJYFZSA-N 406.442 2.369 0 40 HEAB CCc1cccc(NC(=O)Cn2cccc3c(=O)n(Cc4ccccn4)c(=O)nc2-3)c1 32615349 LVGZNESPLPKCSK-UHFFFAOYSA-N 415.453 2.154 0 40 HEAB Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)N1Cc2ccccc2C[C@H]1C(N)=O 32893023 ALGSILAFWUFGQL-IBGZPJMESA-N 405.502 2.265 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)NCC1CCN(C(=O)NC(C)(C)C)CC1 43955859 HWIWEKLNOWTEAX-UHFFFAOYSA-N 401.504 2.333 0 40 HEAB COCCNS(=O)(=O)c1cccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)c1 58200935 BWQOGOFYHJGJMB-UHFFFAOYSA-N 418.515 2.337 0 40 HEAB O=C(CCN1CCOCC1)Nc1cc(NC(=O)NCC[C@H]2CCCO2)ccc1F 58224769 FSNDLQRJZBWYHT-MRXNPFEDSA-N 408.474 2.177 0 40 HEAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCc2cn3c(n2)CCCC3)C(C)C)c1 65589573 XSKSECRRAIPXEI-FQEVSTJZSA-N 414.506 2.307 0 40 HEAB C[C@H](Oc1ccccc1C(F)(F)F)C(=O)N1CCC[C@@H]([C@@]2(C)NC(=O)NC2=O)C1 79016175 VOSGNMKOIJJYAF-VNBZBWLYSA-N 413.396 2.309 0 40 HEAB CN(C)C(=O)c1ccc(N2CCC(OCc3ccccc3)CC2)c(S(N)(=O)=O)c1 95443275 IRHUYCDJLJGJMW-UHFFFAOYSA-N 417.531 2.221 0 40 HEAB O=C(Nc1cccc(Cl)c1)N1CCN(c2cc(N3CCOCC3)cnn2)CC1 96098693 YXSRKICDBVBINA-UHFFFAOYSA-N 402.886 2.321 0 40 HEAB COc1ccccc1CN1C(=O)N[C@@H](CC(=O)NCCc2c[nH]c3ccccc23)C1=O 96220898 KNGFVCLLBGDYPS-IBGZPJMESA-N 420.469 2.346 0 40 HEAB biogenic CCN1CC2(CCN(C(=O)C3CCOCC3)CC2)COc2ccccc2S1(=O)=O 97952911 NXXTWFNLQHALBJ-UHFFFAOYSA-N 422.547 2.125 0 40 HEAB COc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1Cl 102284177 WISPFMUMSCIFSH-STQMWFEESA-N 408.838 2.006 0 40 HEAB C[C@@H](C(=O)NCCN(C)c1ccccc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 220459943 FURWMHWVXNYVCM-AWEZNQCLSA-N 411.474 2.372 0 40 HEAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCN(C)c1ccccc1 223220985 WXOOQQJXHUQVGF-MRXNPFEDSA-N 405.520 2.102 0 40 HEAB COc1cccc(-c2noc(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)n2)c1 223766561 CJHXNFQOVZVFSY-UHFFFAOYSA-N 402.432 2.182 0 40 HEAB CCCNC(=O)c1ccccc1NC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O 225727987 HZTSQRZZIPIOSO-SFHVURJKSA-N 403.504 2.398 0 40 HEAB Cc1nn(C)cc1NC(=O)CN1[C@H]2CCCC(=O)N[C@@]2(C)C[C@H]1Cc1ccccc1 257223263 DWOYQJPGJLMCMI-RFWXGWTQSA-N 409.534 2.411 0 40 HEAB CN1CCN(C(=O)C(C)(c2ccccc2)c2ccccc2)C[C@@](O)(Cn2cccn2)C1 257327369 XBBWXRVHADDXNX-RUZDIDTESA-N 418.541 2.394 0 40 HEAB CCn1cc(CN2C[C@H]3Cc4nnc(C(=O)Nc5cccc(F)c5)n4C[C@@H]3C2)cn1 306138372 RWBDCQSKOVOPAW-CVEARBPZSA-N 409.469 2.190 0 40 HEAB Nc1ccc(S(=O)(=O)NC[C@H](CO)Cc2ccccc2OC(F)(F)F)cc1 544658419 AHYJQBNULSJHRG-GFCCVEGCSA-N 404.410 2.297 0 40 HEAB CCN1C(=O)C[C@H](C(=O)N2CC[C@@H](c3cc(O)nc(O)n3)C2)[C@H]1c1cccc(C)c1 1640599376 BIPCILGQNCCFOW-GQIGUUNPSA-N 410.474 2.122 0 40 HEAB COc1cc2cc(CN(CCO)C(=O)NC3CCCCC3)c(=O)[nH]c2cc1OC 1335655 GDIYHPWVVNUFIG-UHFFFAOYSA-N 403.479 2.382 0 40 HEAB COc1ccccc1CCNC(=O)N[C@H]1CC(=O)N(c2ccc(OC)c(OC)c2)C1 4479819 OBKMNWGRJYXBQD-INIZCTEOSA-N 413.474 2.360 0 40 HEAB Cc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NC2CCCC2)c2ccco2)cc1 4518996 MRVPPICBUHRBDO-GOSISDBHSA-N 404.488 2.278 0 40 HEAB COc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCCC[C@H]2C(=O)O)C1=O 6660393 XYEHUNGCLLCFRQ-OJNRTJSBSA-N 404.444 2.197 0 40 HEAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NCCCc2ccccc2)cc1 8406191 JJHYIPRHLOZKFP-UHFFFAOYSA-N 403.500 2.451 0 40 HEAB CCCNS(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)OC)ccc1OC 9063897 HUWYTYLFHSILHV-UHFFFAOYSA-N 406.460 2.422 0 40 HEAB COc1cccc(-n2c(=O)[nH]c(O)c([C@@H]3c4[nH]c5ccccc5c4CCN3C)c2=O)c1 9348210 NCDUTPBHGOQXTD-HXUWFJFHSA-N 418.453 2.299 0 40 HEAB biogenic COc1ccc(NC(=O)Cn2c(-n3nc(C)cc3C)nc3c(c2=O)CCC3)c(OC)c1 9520804 ZUUYAUYUWBFUGK-UHFFFAOYSA-N 423.473 2.190 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)C[C@H](NC(N)=O)c3ccccc3)CC2)c(F)c1 9979390 TUBIZFWJTUTTNG-IBGZPJMESA-N 412.465 2.477 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@@H](c2ccc(OC)cc2)n2nnnc2N1 10231863 QAPBSPCNGCWGFJ-GOSISDBHSA-N 421.413 2.015 0 40 HEAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cc(C)cc(C)c1 11858328 SVGRGENFGBKFDE-UHFFFAOYSA-N 424.500 2.179 0 40 HEAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1c2ccccc2C[C@H]1C 11906073 MAAGXLQCGFBKMD-CQSZACIVSA-N 420.512 2.201 0 40 HEAB O=C1NC[C@]2(CCC(=O)N(CC(=O)N3CCCCCCC3)CC2)Oc2ccccc21 12086623 HZAWVPSBYLUULU-HSZRJFAPSA-N 413.518 2.353 0 40 HEAB CC(C)(C)c1n[nH]c(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)n1 12258539 SXAYJODURFZCIU-AWEZNQCLSA-N 408.549 2.415 0 40 HEAB O=C(CCn1cnc2ccccc2c1=O)N1CCC[C@@H](c2nnc3ccccn23)C1 12321069 CXOXALPHBAJBSC-MRXNPFEDSA-N 402.458 2.236 0 40 HEAB COC(=O)C1CCN(C(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)CC1 13671783 VONGCIIKBUXLQU-UHFFFAOYSA-N 410.536 2.261 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)Nn2cnc3ccccc32)cc1 14236867 KTCCHVODDLDLEZ-UHFFFAOYSA-N 414.487 2.410 0 40 HEAB CC(=O)Nc1cccc(NC(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c1 15842996 VWYNLMPGLAEZLE-GFCCVEGCSA-N 401.444 2.210 0 40 HEAB CCCCN1C(=O)C[C@H](C(=O)N2CCN(C(C)=O)CC2)[C@@H]1c1ccc(OC)cc1 16695421 LFOVMZYCCDIKID-FPOVZHCZSA-N 401.507 2.076 0 40 HEAB COc1ccc(-n2ncc(C(=O)[C@H]3CCCN3C(=O)c3cnc(C)cn3)c2N)cc1 19238877 UVTNUOPNJIKTQO-GOSISDBHSA-N 406.446 2.049 0 40 HEAB Cc1nc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)COc2ccccn2)cc(=O)[nH]1 19240980 MDFGKAHGGNYIBS-GOSISDBHSA-N 403.442 2.434 0 40 HEAB O=C(c1cccs1)N1CCc2c(nc([C@@H]3CCCCN3C(=O)C3CC3)[nH]c2=O)C1 19342836 RWEAGYZRKCFNKP-INIZCTEOSA-N 412.515 2.494 0 40 HEAB O=C(CCn1cnc2ccccc21)N1CCO[C@@H](c2nc(-c3ccncc3)no2)C1 19376696 OETGSSDWTNLDKE-GOSISDBHSA-N 404.430 2.472 0 40 HEAB CNC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)CN(Cc2cnn(C)c2)CCO1 19591928 PVGVLHBQDWLWSM-HSZRJFAPSA-N 405.502 2.042 0 40 HEAB COC(=O)CNC(=O)c1nn(-c2ccccc2)c2c1Cc1cc(OC)c(OC)cc1-2 20726211 LJNGIASYMVPVAY-UHFFFAOYSA-N 407.426 2.364 0 40 HEAB CCc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCN(C)CC2)cc1 22579208 LMEZNFNMHCDXQG-QFIPXVFZSA-N 424.545 2.301 0 40 HEAB Cc1cccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1 23387638 PIGWDDIGMRNVDO-HXUWFJFHSA-N 418.559 2.358 0 40 HEAB Cc1nn(C)c2ncc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)cc12 23751100 BDVVIMFEENOFSA-UHFFFAOYSA-N 421.457 2.496 0 40 HEAB O=C(NC1CCN(C(=O)c2ccoc2)CC1)NC1CCN(C(=O)c2ccoc2)CC1 25061473 BFJBLHKNBQYTRG-UHFFFAOYSA-N 414.462 2.081 0 40 HEAB CC1=C[C@@H](CNC(=O)c2cnccn2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1 30880809 WVNVIBYUEOGQPH-UFYCRDLUSA-N 413.566 2.225 0 40 HEAB biogenic,in-vitro O=CN1CCN([C@H](C(=O)O)c2c[nH]c3cc(NC(=O)c4ccccc4)ccc23)CC1 32073081 PROFBCUHNWELGE-FQEVSTJZSA-N 406.442 2.320 0 40 HEAB Cc1cc(CN2CCN(C(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)CC2)on1 32756718 KDMNWBGRMPYVFV-UHFFFAOYSA-N 414.481 2.319 0 40 HEAB C[C@@H](OC(=O)c1ccccc1C(=O)N(C)C1CCCCC1)C(=O)N1CCNC1=O 32776013 OQNOMLPCUXQYOI-CQSZACIVSA-N 401.463 2.188 0 40 HEAB CCOC(=O)[C@H]1CCCN(C(=O)[C@H](CCSC)NC(=O)c2ccccc2OC)C1 33005274 AANNQZVWEIICLO-RDJZCZTQSA-N 422.547 2.348 0 40 HEAB CN(C)S(=O)(=O)N1CCN(Cc2nc3ccccc3n2Cc2ccccc2)CC1 35598310 NRLKGUOTFTXQGA-UHFFFAOYSA-N 413.547 2.009 0 40 HEAB O=C1C[C@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(F)cc2N1 40033512 RDMBONFVKKVWEB-KRWDZBQOSA-N 411.433 2.325 0 40 HEAB O=C([C@@H]1CC(=O)N(c2ccccc2Br)C1)N1CC[C@@H](N2CCCC2)C1 60374068 KOWYPXFZLHHXAK-HUUCEWRRSA-N 406.324 2.499 0 40 HEAB CC(=O)Nc1ccc(CN2CCc3c(O)nc(N4C[C@H](C)O[C@H](C)C4)nc3C2)cc1 72347266 FNYKUOLKYZUBGW-GASCZTMLSA-N 411.506 2.313 0 40 HEAB CC(C)[C@H](C(=O)NCc1cccc(NC(=O)c2ccco2)c1)N1CCCS1(=O)=O 89791101 DCAIPGZEUHZSIO-GOSISDBHSA-N 419.503 2.208 0 40 HEAB C[C@@H]1CN(C(=O)c2ccc3ccc(N4CCN(c5ncccn5)CC4)n3c2)C[C@@H](C)O1 96156109 GBIZKTFKMLMJQT-QZTJIDSGSA-N 420.517 2.305 0 40 HEAB Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)no1 102638334 WFTOSTTZWIBNDM-YXUGBTPSSA-N 423.425 2.314 0 40 HEAB CCOC(=O)[C@@]1(CN)[C@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 218107285 ISKDFYVKIGXWFK-DYXWJJEUSA-N 403.500 2.452 0 40 HEAB CC(=O)Nc1nnc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1 225585929 JNMOKYFLLLGLFZ-UHFFFAOYSA-N 416.897 2.469 0 40 HEAB COc1ccc2c(c1)CCC[C@@]2(O)CNS(=O)(=O)c1ccc(OC)c(OC)c1 225712407 BIQPIUKKGSSHKF-HXUWFJFHSA-N 407.488 2.215 0 40 HEAB COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1CC(=O)N1CCN(c2ccccc2F)CC1 245225000 KAURHAOEXALGTQ-POAQFYNOSA-N 403.498 2.280 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@@H](c3n[nH]cc3C(=O)N3CCCC3)C2)cc1 257279463 OGTQXBRZIKIOMY-OAHLLOKOSA-N 418.519 2.223 0 40 HEAB Cn1nccc1C(=O)N1CCC2(CC1)c1ccccc1N(CC1CC1)S2(=O)=O 306137973 RLMBSTVMZAMSPD-UHFFFAOYSA-N 400.504 2.111 0 40 HEAB O=C(c1ccc(N2CCOCC2)cc1)N1CCC(n2cnc3ncccc3c2=O)CC1 390830515 LNSLLZGAGVBOLI-UHFFFAOYSA-N 419.485 2.105 0 40 HEAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)cc1 409389082 GGBQLQBERTVXPC-UHFFFAOYSA-N 420.487 2.124 0 40 HEAB C[C@H](NC[C@H](O)CS(=O)(=O)c1cccs1)[C@H]1CCN(Cc2ccccc2)C1 508718119 IPHDRQAKTRDWMB-WDSOQIARSA-N 408.589 2.383 0 40 HEAB C[C@H]1c2nc(C(=O)NCc3ccco3)cn2CCN1C(=O)[C@@H]1Cc2ccccc2O1 585096357 JVOPHCXLRMPLJW-LIRRHRJNSA-N 406.442 2.313 0 40 HEAB Cc1cc(NC(=O)C(=O)N2CCN(c3ccccc3)CC2)ccc1C(=O)NC(C)C 595836786 GXUAFQXNMSKTCO-UHFFFAOYSA-N 408.502 2.421 0 40 HEAB CS(=O)(=O)c1ccc(CNC(=O)[C@H]2[C@H]3c4cccc(Br)c4C[C@H]32)cn1 1177726680 ALXCBDYESUEKTA-XOKHGSTOSA-N 421.316 2.450 0 40 HEAB COCCCn1c(C)cc(=O)c([C@H](CC(=O)OC)c2ccc(OC)c(CO)c2)c1O 1547212433 UFENSSLQYFODED-QGZVFWFLSA-N 419.474 2.095 0 40 HEAB CCn1c(N2C[C@H]3CN(C(=O)c4ccc(=O)n(C(C)C)n4)C[C@H]3C2)nc2ccccc21 1888917910 LRTLNCNTMZIGGG-CALCHBBNSA-N 420.517 2.402 0 40 HEAB O=S(=O)(NCc1cccs1)c1cccc(S(=O)(=O)N2CCCCC2)c1 1362871 AATZFRLPIPGZHG-UHFFFAOYSA-N 400.547 2.401 0 40 HEAB Cc1c(NC(=O)[C@@H](C)OC(=O)COc2ccccc2)c(=O)n(-c2ccccc2)n1C 3237711 FMISUUHGKUUNFP-MRXNPFEDSA-N 409.442 2.434 0 40 HEAB Cc1c(NC(=O)COC(=O)c2cccnc2Cl)c(=O)n(-c2ccccc2)n1C 3246625 ZJQQXRTUSVQZQK-UHFFFAOYSA-N 400.822 2.328 0 40 HEAB Cc1ccc(-n2nnc3c(=O)n(CC(=O)NCc4ccccc4)cnc32)cc1Cl 5057362 PKXMYWAYEHHMOR-UHFFFAOYSA-N 408.849 2.255 0 40 HEAB CCCCn1c(=O)c2c(nc3n2CCCN3c2cc(OC)ccc2OC)n(C)c1=O 5252011 PQUWSYRPEVIKAD-UHFFFAOYSA-N 413.478 2.256 0 40 HEAB COc1ccccc1C(=O)N[C@H](CCSC)C(=O)OCC(=O)Nc1cc(C)on1 6464576 SYIISVIARHNFET-CQSZACIVSA-N 421.475 2.025 0 40 HEAB COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21 6539233 UXXICDPHTXBMEY-UHFFFAOYSA-N 406.398 2.023 0 40 HEAB O=C(NC[C@H]1COc2ccccc2O1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 6837571 FYZRFMLGFBDQJR-KRWDZBQOSA-N 416.499 2.431 0 40 HEAB COc1cc(OC)c(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1OC 7646932 QZYXLFBSDYHBCG-UHFFFAOYSA-N 414.458 2.218 0 40 HEAB O=C(Nc1ccccc1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(F)cc3)S[C@@H]21 8643883 SJIWIWCFBZFGPE-FLXSYLCISA-N 401.463 2.458 0 40 HEAB biogenic,in-vitro COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3ccc5c(c3)OCO5)[C@@H]4C2=O)c1 9410308 MXGQEFBWBJFCKR-ZDXOVATRSA-N 420.421 2.349 0 40 HEAB COc1ccc(C2=NC3(CCN(CC(=O)Nc4cccc(OC)c4)CC3)NC2=O)cc1 9526794 FTUBOZGUVDBYMB-UHFFFAOYSA-N 422.485 2.054 0 40 HEAB COC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1 10440756 HJFCURNERRSWGV-UHFFFAOYSA-N 418.471 2.055 0 40 HEAB CCCc1cc(=O)[nH]c(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)n1 11443248 DRGANABGSAGWSJ-INIZCTEOSA-N 421.544 2.035 0 40 HEAB Cc1nccn1CC1(O)CCN(C(=O)[C@@H]2CCCN2Cc2cccc(F)c2)CC1 12143538 FQZQWPYDELUREZ-FQEVSTJZSA-N 400.498 2.349 0 40 HEAB Cc1ccc(C2=NO[C@@H](CC3(C(=O)NC[C@H]4COCCO4)CCOCC3)C2)cc1 12157092 SJNMVKUUSFBQPU-MOPGFXCFSA-N 402.491 2.207 0 40 HEAB CCN(C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)NC)cc1)C1CCCCC1 12639711 KNXHJYNDHMGFFU-SDNWHVSQSA-N 408.520 2.332 0 40 HEAB COC(=O)CNC(=O)c1ccc(NC(=O)c2ccc(N3CCCCC3=O)cc2)cc1 12790280 LMNMECQRJTWSGG-UHFFFAOYSA-N 409.442 2.359 0 40 HEAB CC1CCN(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)CC1 12825265 HZORNPSQHCOTLB-UHFFFAOYSA-N 405.564 2.260 0 40 HEAB NC(=O)c1cccc(NC(=O)CCn2cnc3ccc(Br)cc3c2=O)c1 12884008 ZBLUYTSATDSPAI-UHFFFAOYSA-N 415.247 2.287 0 40 HEAB C[C@@H](Sc1nc(O)c2cnn(-c3ccccc3)c2n1)c1nc(N)nc(N(C)C)n1 12886662 HYEDSOIGWGDUOA-SNVBAGLBSA-N 409.479 2.208 0 40 HEAB O=C1COc2ccc(NC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2N1 12958746 PWMNBDYCUQVUGN-UHFFFAOYSA-N 410.430 2.096 0 40 HEAB O=C(NCc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccccc2)CC1 12977337 QCEOZXZMBFNYGK-UHFFFAOYSA-N 416.499 2.175 0 40 HEAB C[C@H]1CN(c2ncnc3c2cnn3CCNC(=O)CCc2ccccc2)C[C@@H](C)O1 13037077 WCSWSNAJLJZGCQ-CALCHBBNSA-N 408.506 2.189 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN[C@H](C)c1ccc(F)cc1 13040077 MBBGFARIUFMXIC-CYBMUJFWSA-N 409.483 2.374 0 40 HEAB CCCCN(C(=O)CN(C)Cc1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13058436 JZEYBTSJIOSBQF-UHFFFAOYSA-N 415.538 2.040 0 40 HEAB CCCc1cc(=O)[nH]c(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)n1 14171768 CAQWJUDHJSKWGO-UHFFFAOYSA-N 409.533 2.036 0 40 HEAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(CS(C)(=O)=O)cc1 14234756 YZPJQMLHKUNUOY-LJQANCHMSA-N 414.483 2.227 0 40 HEAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NN1C(=O)N[C@@](C)(c2ccccc2)C1=O 14254486 PPHPYTQSPSZUOJ-CVDCTZTESA-N 418.453 2.449 0 40 HEAB COc1ccc(C(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)cc1OC 17012250 VGTSCJPTKXHESA-UHFFFAOYSA-N 411.506 2.365 0 40 HEAB Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)NCc1ccccn1)CC1(CCOCC1)O2 19218663 XBXMSKHXOVJUII-QGZVFWFLSA-N 409.486 2.479 0 40 HEAB O=S1(=O)CC[C@H](NCCn2cncc2-c2cnn(-c3ccc(Cl)cc3)c2)C1 19719547 BWHOKXRCXAGHRA-INIZCTEOSA-N 405.911 2.166 0 40 HEAB O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1cccc(F)c1 20533830 UMZZNWSRQQYDAE-UHFFFAOYSA-N 409.417 2.252 0 40 HEAB CC(=O)N[C@H](CC(=O)N1C[C@H](C(=O)N(C)C)Oc2ccccc21)c1ccc(C)cc1 21709950 QNIBZJUXLBAMFJ-WIYYLYMNSA-N 409.486 2.445 0 40 HEAB CC(=O)c1cccc(S(=O)(=O)NCCC(=O)NCc2nc3ccccc3s2)c1 23232924 RKOGXMGXJCJGDD-UHFFFAOYSA-N 417.512 2.484 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)c2cc(Cl)c3c(c2)OCCO3)c1 29083678 HTRJNDRZMSDPCG-UHFFFAOYSA-N 424.906 2.436 0 40 HEAB O=S(=O)(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 32794421 ZMMZWUXMVNHOEZ-UHFFFAOYSA-N 418.899 2.174 0 40 HEAB COc1cccc(OC)c1C(=O)N1CCN(Cc2ccnc(N3CCCC3)n2)CC1 36741481 RMOSUIKIYCDQJL-UHFFFAOYSA-N 411.506 2.052 0 40 HEAB Cc1nc(-c2ccco2)nc2sc(C(=O)N(C)CC(=O)N3CCOCC3)c(C)c12 40051500 AWTSPBQCONSSNO-UHFFFAOYSA-N 414.487 2.499 0 40 HEAB CCOC(=O)C(S[C@H]1CCc2c1[nH]c(=O)n(C1CCCCC1)c2=O)C(=O)OCC 41105029 YJBLUONZNTUWHD-AWEZNQCLSA-N 424.519 2.257 0 40 HEAB COc1ccc(C(=O)N2CCN(C(=O)[C@H](C(C)C)N3C[C@H](C)O[C@@H](C)C3)CC2)cc1 48274476 KTRQWERWMXIXCI-WFXMLNOXSA-N 417.550 2.113 0 40 HEAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)CCS(=O)(=O)C2CCCC2)cc1 48324341 MQZSNTFFBOOUPA-HXUWFJFHSA-N 408.564 2.232 0 40 HEAB COCCN(C(C)=O)c1nc(C)c(C(=O)Nc2nnc([C@H]3CCCO3)s2)s1 49548143 ALSAYFVKBDHRAE-LLVKDONJSA-N 411.509 2.406 0 40 HEAB CC(C)CNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945637 VCJZCKVKOGEJMO-IBGZPJMESA-N 416.497 2.170 0 40 HEAB C=C1c2ccccc2C(=O)N1CCC(=O)Nc1cc(C)nn1[C@H]1CCS(=O)(=O)C1 57992489 DFHOJXRMQZNTQY-HNNXBMFYSA-N 414.487 2.006 0 40 HEAB Cc1noc(C)c1CN1CCN(C[C@@H](CC(=O)Nc2ccccc2)C(=O)O)CC1 61718180 YCRDZWAMIDSXDT-QGZVFWFLSA-N 400.479 2.139 0 40 HEAB COC(=O)c1ccc([C@@H]2CC(O)=Nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc1 71283034 CCEMEOOKAMMDNL-GJZGRUSLSA-N 403.460 2.461 0 40 HEAB Cc1nc(C)c(C(=O)N[C@H](C)C(=O)N2Cc3ccccc3OC[C@H]2CN(C)C)s1 72394919 OKTHZXYHRLYAQS-RHSMWYFYSA-N 416.547 2.230 0 40 HEAB CC(=O)N1CCc2ccc(S(=O)(=O)NCCc3nnc(-c4ccccc4)o3)cc21 79012773 JQTPUYPLAQCODG-UHFFFAOYSA-N 412.471 2.167 0 40 HEAB COc1cc(C(=O)Nc2ccc3c(c2)C(=O)N2CCC[C@H]2C(=O)N3)cc2c1OCCO2 85879490 PUFXBRBUNLMIIP-INIZCTEOSA-N 423.425 2.275 0 40 HEAB biogenic Cc1nnc2ccc(C(=O)N3CCC[C@H](CN4CCN(c5ccccn5)CC4)C3)cn12 95393612 IFIZWSALICRMQP-LJQANCHMSA-N 419.533 2.107 0 40 HEAB CCOC(=O)c1oc2ccccc2c1CN1CCN(S(=O)(=O)N(CC)CC)CC1 97527635 WQEHBEVZNUCQOJ-UHFFFAOYSA-N 423.535 2.314 0 40 HEAB COC(=O)C12C[C@@H]3C[C@H](CC(NC(=O)CCn4cnc5ccccc5c4=O)(C3)C1)C2 101415482 YRSMJCBLCXGSTH-MTPGRUBUSA-N 409.486 2.415 0 40 HEAB Cc1cccc(S(=O)(=O)NCCC(=O)NC[C@@H]2CCCN(c3nccs3)C2)c1 206832017 LEMGZFZFVAILLY-INIZCTEOSA-N 422.576 2.153 0 40 HEAB CC(C)(C)OC(=O)N[C@]1(CN)[C@H](c2ccc(Br)cc2)[C@@H]1S(C)(=O)=O 218193326 UUVZOKGAQXAXDM-DVOMOZLQSA-N 419.341 2.182 0 40 HEAB Cc1ccc(CCCNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 219989712 LAGCTMUUELJPMV-UHFFFAOYSA-N 402.516 2.379 0 40 HEAB COC(=O)CN(c1ccc(F)c(F)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 224812496 RNBCVBLEHVYWMJ-UHFFFAOYSA-N 401.387 2.350 0 40 HEAB CC[C@H](C)n1nccc1NC(=O)[C@H](C)OC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 245285337 WMEORZGEPKWLMZ-UVPYHEFZSA-N 416.478 2.064 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCCOc1ccc(Cl)cc1)O2 260853102 UVLBQUQLZYOAFT-GOSISDBHSA-N 424.906 2.371 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(OC)c(C)c2)c1 408559974 NVSMNYOODYODHC-CYBMUJFWSA-N 408.476 2.326 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCCc2ccc(OC)cc2)cc1 408605621 NDTWIRRCSYWZAC-OAHLLOKOSA-N 406.504 2.120 0 40 HEAB O=S(=O)(c1ccc(-n2cccn2)cc1)N1CCN(c2ccc(C3CC3)nn2)CC1 575621548 YKVSTKVHCANLRL-UHFFFAOYSA-N 410.503 2.051 0 40 HEAB O=C(Cn1nc2n(c1=O)C(=O)N(c1ccc(F)cc1)C2)NCc1ccc(Cl)cc1 1547200739 BMBTXUUIVGLFSB-UHFFFAOYSA-N 415.812 2.142 0 40 HEAB COc1ccccc1OCC(=O)N1C[C@@H]2CN(c3nc(C)nc4c3CCC4)C[C@@H]2C1 1888899246 WXSQKNUMKSZYGR-CALCHBBNSA-N 408.502 2.256 0 40 HEAB CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1 838148 QHJLURSCMMGJQU-UHFFFAOYSA-N 401.898 2.372 0 40 HEAB biogenic Cc1nc2n(n1)-c1nnc(SCC(=O)O)n1-c1sc3c(c1-2)CC(C)(C)OC3 1901322 SYPLDMBGCCJMMU-UHFFFAOYSA-N 404.477 2.226 0 40 HEAB COCCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@@H]1c1ccc(OC(C)=O)cc1 3636609 PHBSKTVGFAQRMI-YVEFUNNKSA-N 418.471 2.450 0 40 HEAB CCn1c(=O)c2c(nc3n(-c4ccc(OC)c(Cl)c4)c(C)c(C)n23)n(C)c1=O 4386503 IOHBMDJWYUXBPC-UHFFFAOYSA-N 401.854 2.437 0 40 HEAB COC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OC)cc1Cl 6362098 VQBLUUVLHOHNFZ-UHFFFAOYSA-N 413.835 2.479 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccccn2)cc1Cl 7375505 YUEFRTMURYXPMN-UHFFFAOYSA-N 411.911 2.461 0 40 HEAB CCCN(C(=O)COC(=O)c1ccc(OC)c2ccccc12)[C@@H]1CCS(=O)(=O)C1 7497719 UFHHIRRRVPSYMU-OAHLLOKOSA-N 419.499 2.431 0 40 HEAB C[C@H](NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)c1ccc2c(c1)OCCO2 8156077 QEALUKSQDVOABC-PSLXWICFSA-N 421.453 2.029 0 40 HEAB COc1ccc(CCNC(=O)c2ccc(OC)c(S(=O)(=O)NC(C)C)c2)cc1 8475858 QCWXSVFPPPABJJ-UHFFFAOYSA-N 406.504 2.363 0 40 HEAB Cc1ccccc1C(=O)NCC(=O)NCC(=O)Nc1ccccc1Br 8751220 WUZKTOIWIXJUQQ-UHFFFAOYSA-N 404.264 2.242 0 40 HEAB Cc1cc(NC(=O)[C@@H](C)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)no1 9050174 PBQBBMBSEVZZJE-CYBMUJFWSA-N 400.435 2.389 0 40 HEAB C[C@@H](NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1cccs1 9592373 RECGOYCQJRZDKD-LLVKDONJSA-N 402.505 2.493 0 40 HEAB O=C(Cc1ccc(F)cc1)NCCn1ncc2c(=O)n(Cc3ccccc3F)cnc21 12071607 GJIVSLUZDVOSSY-UHFFFAOYSA-N 423.423 2.278 0 40 HEAB C[C@@H](NC(=O)c1ccc(CCNS(C)(=O)=O)cc1)c1ccc(-n2ccnc2)cc1 12548330 LOSXRXFPNNEBDT-MRXNPFEDSA-N 412.515 2.455 0 40 HEAB Cc1nc2c(C(N)=O)ncn2c(C)c1CCC(=O)N[C@H](C)c1nc2ccccc2[nH]1 12628338 YOTMDMLYXWPOAP-GFCCVEGCSA-N 405.462 2.131 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CNC(=O)c2ccc(C)cc2)cc1 12783442 AVAIDESEBPDTRB-UHFFFAOYSA-N 403.504 2.394 0 40 HEAB CCn1nc(C(=O)NC[C@H](c2cccs2)N2CCOCC2)c2ccccc2c1=O 13001606 XCEPTUYBONWWMD-QGZVFWFLSA-N 412.515 2.281 0 40 HEAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2ccccc2n1 14254697 PODWQGXGRLGIKR-UHFFFAOYSA-N 411.483 2.186 0 40 HEAB CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1 16032282 QZNCPBDRLRCBJR-UHFFFAOYSA-N 403.504 2.274 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C(C)=O)c2)cc1OC 16322018 CWMOBKHHITTZCA-UHFFFAOYSA-N 406.460 2.166 0 40 HEAB O=C(Cn1cnc2sccc2c1=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 18045376 YAXDFFQTKBENIY-UHFFFAOYSA-N 423.420 2.221 0 40 HEAB Cc1nc([C@H]2CCCN2C(=O)Cn2nc(C(F)(F)F)cc2C)ncc1C(=O)N(C)C 19756075 LENIHQZPFGRQMM-CQSZACIVSA-N 424.427 2.374 0 40 HEAB CCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)NCCCN3CCOCC3)ccc12 20533636 JXWOBLFVYNHEKA-INIZCTEOSA-N 402.491 2.270 0 40 HEAB COc1ccc([C@@H](CNC(=O)c2ccc3c(c2)CCN3C(C)=O)N2CCOCC2)cc1 22686789 OOCYKUIXXSKNNH-HSZRJFAPSA-N 423.513 2.408 0 40 HEAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cccc(CN3CCCC3=O)c1)C2=O 23151818 ZBOCUXNLYVQLNH-QRQCRPRQSA-N 412.490 2.248 0 40 HEAB CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2OC)c1 24802776 SVAQGDQOZNUMRQ-ZDUSSCGKSA-N 406.460 2.177 0 40 HEAB CC(C)Cn1c(SC[C@H](O)COc2ccc(F)cc2)nnc1N1CCOCC1 32751113 SIYKZWLEENMMOZ-MRXNPFEDSA-N 410.515 2.442 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@H]3CCCC[C@@H]3C)CC2)c(C)c1 34857648 UXUPOQVUPBPRFT-HKUYNNGSSA-N 407.580 2.305 0 40 HEAB COc1ccc(S(=O)(=O)N2CC(=O)N3CCc4ccccc4[C@@H]3C2)cc1Cl 36108746 MEBALSKHVYHCQX-KRWDZBQOSA-N 406.891 2.479 0 40 HEAB C[C@H](NC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1)c1ccc2c(c1)OCCO2 36385047 QMSJXXZDZPDKIP-AWEZNQCLSA-N 408.458 2.004 0 40 HEAB COCCCNC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C 38556529 QNILNFIMRRDYLN-UHFFFAOYSA-N 418.515 2.278 0 40 HEAB O=C(Nc1nccs1)[C@H]1CCCN(C(=O)CN2C(=O)CCOc3ccccc32)C1 40148978 MSRBQKWRRMDSPK-AWEZNQCLSA-N 414.487 2.136 0 40 HEAB COCCOc1ccc(S(=O)(=O)NCc2cccc(N3CCOC3=O)c2)cc1C 40149720 SOIHHMNBYDEXJZ-UHFFFAOYSA-N 420.487 2.455 0 40 HEAB COc1ccc(C(=O)NCCCn2nc(C)cc2C)nc1I 89594186 JKQNCAIJLUSVSD-UHFFFAOYSA-N 414.247 2.328 0 40 HEAB Cn1cnc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)c1 96025704 CKWHYDNUYFWBKZ-UHFFFAOYSA-N 402.501 2.481 0 40 HEAB CN1CCN(CC2CC2)C[C@@H]1c1nnc2ccc(C(=O)NCCc3ccccc3)cn12 96156612 UZVMQVVDRNKCFV-OAQYLSRUSA-N 418.545 2.400 0 40 HEAB Cc1ccc([C@H]2[C@@H](C(=O)N3CCN(Cc4ccccc4)CC3)OCC(=O)N2C)cc1 96182392 PXYFNZKUDUGGKM-GOTSBHOMSA-N 407.514 2.238 0 40 HEAB O=C(NC1CCN([C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1)c1ccc(F)cc1 100219407 RTCNZYLBLZGFGQ-LJQANCHMSA-N 413.424 2.491 0 40 HEAB COc1ccc(S(=O)(=O)N(C)Cc2cccc(F)c2)cc1C(=O)N1CCOCC1 223874790 GXXGUFOUUTYZTB-UHFFFAOYSA-N 422.478 2.127 0 40 HEAB COC(=O)c1cccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1C 225081891 HGHFZMAFJMBFSC-UHFFFAOYSA-N 402.428 2.236 0 40 HEAB CC(C)n1ccc(C(=O)N2CCN(C)[C@H](C(=O)Nc3cccc(N4CCCC4)c3)C2)n1 257289635 PZNVLAYTZJBYSS-NRFANRHFSA-N 424.549 2.459 0 40 HEAB Cc1nc([C@@H]2CCN(C(=O)[C@@H]3CCCO3)C2)nc(C)c1CC(=O)N1CCCCC1 257319517 VSXGFUAHMGBRTH-MJGOQNOKSA-N 400.523 2.143 0 40 HEAB O=C1N(Cc2ccncc2)CCO[C@]12CN(Cc1cccnc1)C[C@@H]2c1cccnc1 306138948 SLIWMGSEEOHSOD-VWNXMTODSA-N 415.497 2.269 0 40 HEAB O=C(C(=O)N1CCOCC1)c1cn(CC(=O)N2CCc3ccccc32)c2ccccc12 408567010 JYAJDAQILVQHNU-UHFFFAOYSA-N 417.465 2.272 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccccc1C(F)(F)F 408651433 AYAZTVQYWJBPJN-BHWMQLMCSA-N 424.375 2.218 0 40 HEAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCC(=O)O 409129316 JHOKDYCLKVQCMB-VZUCSPMQSA-N 415.807 2.323 0 40 HEAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(N)=O)c(OC)c1 409375335 JFNHKKWTBFNMMX-QGZVFWFLSA-N 403.460 2.327 0 40 HEAB Cc1ccccc1-n1c(SCC(=O)N[C@H](C)C(=O)N(C)C)nnc1-c1ccncc1 501577401 BBWZDLSHNDGJLL-OAHLLOKOSA-N 424.530 2.323 0 40 HEAB Cc1cc(C)n(-c2cc(N3CC(C(=O)Nc4cccc5nsnc45)C3)ncn2)n1 575610825 YUEBAXHYOJQYMI-UHFFFAOYSA-N 406.475 2.359 0 40 HEAB COc1cc(N2CCN(C(=O)[C@@H]3CCS(=O)(=O)c4ccccc43)CC2)ccc1F 584532853 JFECWCLVAFWVBM-QGZVFWFLSA-N 418.490 2.444 0 40 HEAB Cc1ccsc1S(=O)(=O)N1CC[C@@]2(CN(c3ccsc3)C(=O)CN2C)C1 2055814163 CCFJRRLFDBXURC-KRWDZBQOSA-N 411.574 2.230 0 40 HEAB O=C(NC1CCCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 1361954 SQSAHNRNISDUCD-UHFFFAOYSA-N 408.520 2.307 0 40 HEAB Cc1nnc(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)s1 1839260 YEYQOMXEUZJFDG-UHFFFAOYSA-N 414.516 2.367 0 40 HEAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NC(=O)NC1CCCC1 3516827 SUJWDQQHFICGPD-UHFFFAOYSA-N 420.469 2.250 0 40 HEAB CC1CCN(C(=O)CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)CC1 3593441 MMCDXSPKADOTQK-GOSISDBHSA-N 408.296 2.475 0 40 HEAB CCCCn1c(SCC(=O)N2[C@@H](C)CCC[C@H]2C)nc2c1c(=O)n(C)c(=O)n2C 4161109 RTJVCSYZRIIALB-OKILXGFUSA-N 421.567 2.115 0 40 HEAB CCC[C@H]1N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2C(C)=C1C(=O)OCC 6593619 CYGQERZSKGZRFB-DFSFMLJYSA-N 415.471 2.243 0 40 HEAB CCn1c(=O)n(CC(=O)NCCc2ccccc2)c(=O)c2c3c(sc21)CCCC3 6669739 XYLRFUYZBCVANC-UHFFFAOYSA-N 411.527 2.482 0 40 HEAB COCCCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(C)c(F)c2)c1=O 6679192 XZQNAAYXJMUDHP-UHFFFAOYSA-N 405.451 2.347 0 40 HEAB COCCCn1c(=O)c2sccc2n(CC(=O)Nc2cc(F)ccc2C)c1=O 6679253 IMGBHUQCQWFQLP-UHFFFAOYSA-N 405.451 2.347 0 40 HEAB Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 7960153 GMUAUWVNGVMRLI-UHFFFAOYSA-N 418.563 2.232 0 40 HEAB CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(C)c(S(N)(=O)=O)c1 8123722 ROWODUGVWFMOTN-UGSOOPFHSA-N 403.504 2.426 0 40 HEAB C[C@H](Sc1ncccn1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 8725715 XVYBOKNFXWRJTE-LBPRGKRZSA-N 416.488 2.187 0 40 HEAB COc1ccccc1[C@@H]1CC(c2ccccc2NS(C)(=O)=O)=NN1S(C)(=O)=O 9060586 MUNCKACQWPRYRB-KRWDZBQOSA-N 423.516 2.177 0 40 HEAB CC(=O)Oc1cc(C)cc2oc(=O)c(CC(=O)N3CCC(OC(C)=O)CC3)c(C)c12 9340224 VTMXGMNRDHALCY-UHFFFAOYSA-N 415.442 2.432 0 40 HEAB CC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)c1 12029829 KGPIPHRJEXNHGP-SFHVURJKSA-N 421.496 2.102 0 40 HEAB O=C(Nc1ccc(Cl)cc1Cl)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 12775748 GGIWZVBATQRNSO-JTQLQIEISA-N 404.275 2.097 0 40 HEAB C[C@H](OC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)Nc1cccc(Cl)c1Cl 12847960 FHBGGEXIOYGNFG-CABZTGNLSA-N 409.291 2.288 0 40 HEAB CCOC(=O)Cc1nnc(NC(=O)CSc2ncc(-c3ccccc3)nn2)s1 13119591 SSAQCRJOLQWWBO-UHFFFAOYSA-N 416.488 2.227 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCN(C)C)c2ccc(C)cc2)cc1 13670355 ZGZZBJBSMDLHRT-UHFFFAOYSA-N 419.547 2.267 0 40 HEAB Cc1noc(N)c1C(=O)OCC(=O)N(C)CCOc1ccc(Br)cc1 14196942 CXAPKEDUMXVICD-UHFFFAOYSA-N 412.240 2.022 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1Cc2cc(Cl)ccc2O1 15579068 JEGLRQVEYIHOAU-SFHVURJKSA-N 422.890 2.303 0 40 HEAB COCCNC(=O)CN1CCC([C@H]2CC=CCN(Cc3ccc(F)cc3)C2=O)CC1 19698384 HSSPIIFBHQRYLP-OAQYLSRUSA-N 417.525 2.205 0 40 HEAB CC(=O)N1CC[C@](Cc2cc(-c3ccccc3)no2)(C(=O)NCc2nonc2C)C1 19703496 UISRQEAZHYTRPM-OAQYLSRUSA-N 409.446 2.131 0 40 HEAB O=C(NCc1ccccc1N1CCCC1)c1ccc(=O)n(CC(=O)N2CCCCC2)c1 19751101 YXGOREDEFWVGFV-UHFFFAOYSA-N 422.529 2.391 0 40 HEAB O=C(O)[C@@H](c1c[nH]c2ccccc12)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 20718407 OWGBLTNCEMEGCT-LEWJYISDSA-N 421.453 2.278 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)cc1OC 22539334 DEJGNHNNFAEPOO-QWHCGFSZSA-N 410.467 2.387 0 40 HEAB CN1CCc2c1nc1ccccc1c2NC(=O)CN1CCN(C(=O)c2ccco2)CC1 24979884 HPZPCLVTDPHMTN-UHFFFAOYSA-N 419.485 2.217 0 40 HEAB NC(=O)CN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccccc2)c2cc(F)ccc21 32096150 XOYLJBDKCRCXJZ-NRFANRHFSA-N 405.389 2.121 0 40 HEAB Cc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2ccco2)N3C)cc1 35442370 GZXUPJSYLNUPMU-WPYKKVEZSA-N 424.545 2.058 0 40 HEAB biogenic,in-vitro C[C@@H](C(=O)Nc1ccc2c(c1)OCCCO2)S(=O)(=O)Cc1noc(C(C)(C)C)n1 48235425 XTNPXRYBBMWGPN-LBPRGKRZSA-N 423.491 2.470 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)Nc1ccccc1F 89814126 MWDVNXZXJSOAIG-UHFFFAOYSA-N 413.421 2.049 0 40 HEAB CC(C)(C)C(=O)/C=c1\s/c(=C/c2ccsc2)c(=O)n1CC(=O)N1CCCCC1 96794401 SMMZUROEYUMKNJ-DPYYQBSUSA-N 418.584 2.208 0 40 HEAB CCCC(=O)N1CCc2nc3cc([C@@H]4CCCN(C(=O)C5CC5)C4)nn3c(O)c2C1 100234481 JUYKXGQQVHGFJS-OAHLLOKOSA-N 411.506 2.236 0 40 HEAB COC(=O)c1cccc(NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)c1C 223119402 FYTPPXJKBOYMIH-UHFFFAOYSA-N 406.460 2.195 0 40 HEAB O=S(=O)(NCc1ccnc(N2CCCC2)n1)c1ccc(OC(F)(F)F)cc1 224204379 YTGCYGVZHLRRQV-UHFFFAOYSA-N 402.398 2.454 0 40 HEAB CC(C)c1nc(S(=O)(=O)NCC2CCN(C3CCSCC3)CC2)cn1C 239593098 DOTVTJNTQBNFGL-UHFFFAOYSA-N 400.614 2.429 0 40 HEAB O=S(=O)(NC[C@@H](O)c1ccc2c(c1)OCCO2)c1ccccc1Br 253472690 ONHVGYIIDYANNE-CYBMUJFWSA-N 414.277 2.232 0 40 HEAB Cc1nc(N2CCN(c3ncccn3)CC2)nc2c1OC(c1ccccc1)=NN2C 257173014 ADHITZYLNBCZJF-UHFFFAOYSA-N 402.462 2.092 0 40 HEAB CNC(=O)[C@H]1CN(C(=O)c2ccccc2CN2CCCC2)CCN1Cc1ccccc1 257206408 BDGNHKRPEAXDAR-HSZRJFAPSA-N 420.557 2.355 0 40 HEAB COc1cccc(O[C@@H]2C[C@@H](NC(=O)c3ccccn3)[C@H](N3CCCCC3)[C@H]2O)c1 257226363 FKIROQXYUFXENU-CZYKHXBRSA-N 411.502 2.255 0 40 HEAB Cc1cc(-c2cnc(N)nc2)cc([C@H]2CN(C(=O)Cc3csc(C)n3)CCO2)n1 257299323 RPOCMMREMCZBTM-GOSISDBHSA-N 410.503 2.337 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1Cl 408557715 HMINCVLWQPFBOB-JTQLQIEISA-N 412.851 2.383 0 40 HEAB C[C@@]1(c2cccc(-c3noc([C@@H]4CC(=O)Nc5cc(F)ccc54)n3)c2)NC(=O)NC1=O 545654495 MLPPXAWEKOSSED-SZNDQCEHSA-N 421.388 2.404 0 40 HEAB CCS(=O)(=O)NC[C@@H]1CCC2(CCN(c3ncnc4ccsc34)CC2)CO1 1614939608 WYFAISJOOQFBIJ-AWEZNQCLSA-N 410.565 2.396 0 40 HEAB COCCN1C(=O)CC2(CCN(C(=O)Nc3cccc(OC)c3)CC2)n2nccc21 1772596080 ARVFWNJQTFSSRZ-UHFFFAOYSA-N 413.478 2.298 0 40 HEAB Cc1ccc(C)c(NC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2cccs2)c1 4569630 RCDLNDZUDGQHBB-OAHLLOKOSA-N 421.544 2.273 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccccn1 4835352 VZUXGNGXSZMVCE-UHFFFAOYSA-N 407.517 2.142 0 40 HEAB Cc1c(O)ccc2c(COC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc(=O)oc12 5328321 OSCCBKSNYZMFHW-HZPDHXFCSA-N 411.410 2.192 0 40 HEAB Cc1ccc(C(=O)N[C@H](C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)C(C)C)cc1 6085073 USNWMGFQMPCRRT-NRFANRHFSA-N 423.469 2.278 0 40 HEAB CC1CCN(c2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2C)CC1 7425810 FPGOJINZYBBLDM-UHFFFAOYSA-N 401.898 2.372 0 40 HEAB COc1ccc(C)cc1COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O 7836831 UCLAHVUKNVYGHQ-UHFFFAOYSA-N 404.488 2.466 0 40 HEAB CCCNC(=O)[C@@H](C)NC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 8097254 OGIBTMRDGTXFFY-CYBMUJFWSA-N 424.339 2.332 0 40 HEAB COCCNc1nc(SC)nc2c1cnn2CCNC(=O)Cc1cccc(C)c1 8943921 ARTCUBRTHNCUGL-UHFFFAOYSA-N 414.535 2.274 0 40 HEAB COc1ccccc1N1C(=O)N[C@@](NC(=O)Cc2ccccc2)(C(F)(F)F)C1=O 9419596 ANYKILWZGUMDCF-GOSISDBHSA-N 407.348 2.369 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1 9668686 YJFXFFRJRTYWJM-UHFFFAOYSA-N 420.487 2.141 0 40 HEAB CCOc1ccc(CC(=O)N2CCC[C@@H](Cn3nnc4c(O)nc(C)nc43)C2)cc1 12085018 VKHUCKYCYMVYEU-MRXNPFEDSA-N 410.478 2.115 0 40 HEAB CC(C)Cn1c(N2CCN(S(C)(=O)=O)CC2)nc2sc3c(c2c1=O)CCCC3 12322153 NAQZHTNYEHOVOD-UHFFFAOYSA-N 424.592 2.074 0 40 HEAB Cc1ccc(S(C)(=O)=O)cc1NC(=O)c1ccc(CN2C(=O)CCC2=O)cc1 12755803 KOWZVVISXXKVHL-UHFFFAOYSA-N 400.456 2.300 0 40 HEAB CCCCc1ccc(N2CCCn3c2nc2c3c(=O)n(CCOC)c(=O)n2C)cc1 13816818 LCVWQLNTRIDOEL-UHFFFAOYSA-N 411.506 2.428 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1)CC2 14232953 KJXIDPQVMRGGCS-UHFFFAOYSA-N 418.515 2.218 0 40 HEAB COc1ccc([C@H]2CCCN2C(=O)Cn2nc(O)c3ccccc3c2=O)c(OC)c1 15829553 HRHLPRSADLRPHG-GOSISDBHSA-N 409.442 2.483 0 40 HEAB CC(C)NC(=O)[C@H]1CN(C(=O)c2cccnc2)C[C@@H]1c1ccnc(N2CCCCC2)n1 19450107 FALQRTVWJWEMOI-OALUTQOASA-N 422.533 2.242 0 40 HEAB C[C@@H]1[C@@H](NS(C)(=O)=O)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC3CCCC3)[C@H](O)[C@@H]12 20467367 UYABGBLEKDBAOL-AVCMVDHSSA-N 414.612 2.422 0 40 HEAB biogenic,in-vitro CCN1CCN(C2=NC(=O)C[C@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)N2)CC1 21122890 CGIAPHYIDRJREW-HXUWFJFHSA-N 421.501 2.299 0 40 HEAB COc1ccc(OC[C@H](C)NC(=O)CN(c2ccccc2C)S(C)(=O)=O)cc1 22432088 FXNUOJJDLJFKGN-INIZCTEOSA-N 406.504 2.353 0 40 HEAB Cc1cc(=O)c(C(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)nn1-c1ccccc1 32837326 MVRFNXGYEPFNKF-UHFFFAOYSA-N 417.469 2.492 0 40 HEAB O=C(Cc1ccc(C(F)(F)F)cc1)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 32868911 NDAYDZCSZKYGJE-JKSUJKDBSA-N 405.438 2.443 0 40 HEAB Cc1ccc(NC(=O)Cn2cccc(S(=O)(=O)N3CCCCCC3)c2=O)cc1F 49409267 WHFIUNRHGNAZSV-UHFFFAOYSA-N 421.494 2.499 0 40 HEAB C[C@H]1CN(C(=O)CN2C(=O)[C@H](c3ccccc3)N(Cc3ccccc3)C2=O)CCO1 59017117 JSLPJYRJHFRPJA-UWJYYQICSA-N 407.470 2.439 0 40 HEAB CN(C)CCN(Cc1ccc(Cl)cc1)C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 60319205 PSEGEELNNWVMQY-UHFFFAOYSA-N 400.866 2.074 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CN1c3ccccc3[C@H](C(N)=O)C[C@@H]1C)CC2 65514798 FWVCAJZMFYAXOS-HNAYVOBHSA-N 423.513 2.456 0 40 HEAB Cc1ccc([C@H](CNC(=O)[C@@H]2CC23CCOCC3)NC(=O)[C@@H]2CC23CCOCC3)o1 95443599 RPLGRMPZRQIKNH-BZSNNMDCSA-N 416.518 2.495 0 40 HEAB CN1C(=O)CO[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]1c1ccc(F)cc1 96182870 AVUXUTQRODOWGT-FGZHOGPDSA-N 411.477 2.068 0 40 HEAB CC(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@@H]1c1ccccc1NS(C)(=O)=O 97105861 KHSKLJFZMLAGQF-QGZVFWFLSA-N 401.444 2.484 0 40 HEAB Cc1cc(O)n2nc([C@@H]3CCCN3C(=O)c3sc4nc[nH]c(=O)c4c3C)cc2n1 100138916 YSFJUVSUCRMVRJ-LBPRGKRZSA-N 410.459 2.327 0 40 HEAB Cc1ccc(S(=O)(=O)CC(=O)CC(=O)C(=O)NC2C3CC4CC(C3)CC2C4)cc1 104273518 DCKQBPZHGMCDKK-UHFFFAOYSA-N 417.527 2.238 0 40 HEAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@@H]3[C@@H]4[C@@H]3[C@@H]3[C@@H]([C@@H]42)[C@]31COC(c1ccccc1)c1ccccc1 104283254 QRJSGOUPTNBFBA-BUSQRQENSA-N 413.477 2.372 0 40 HEAB COc1ccc(OC)c(N([C@H](C)C(=O)Nc2ccc3c(c2)OCO3)S(C)(=O)=O)c1 220211829 HKHCTNYGIUFGHH-GFCCVEGCSA-N 422.459 2.226 0 40 HEAB CC(=O)Nc1nnc(S(=O)(=O)NCCSCc2ccc(Cl)cc2)s1 222784179 DPXIBOYDAAJRNB-UHFFFAOYSA-N 406.942 2.362 0 40 HEAB COc1ccc(OC[C@H](C)NC(=O)CN(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 222968709 QVKMGPMJSYLAGP-KRWDZBQOSA-N 420.531 2.349 0 40 HEAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCCSCc2ccco2)s1 223702801 UYLDIDFSGMICKT-UHFFFAOYSA-N 404.539 2.327 0 40 HEAB CCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N2CCC[C@@H](c4nc5ccccc5[nH]4)C2)[C@@H]3C1=O 249689277 JKWXVMKJMKVUDX-ARSJFUCGSA-N 406.486 2.071 0 40 HEAB O=C(CN1CC[C@H](O)[C@]2(CCCO2)C1)Nc1ncc(Cc2ccc(F)cc2)s1 257307700 SZWGDACZFOKJQJ-PXNSSMCTSA-N 405.495 2.427 0 40 HEAB COC[C@H](C)NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1 408616142 WMRVUORSQCAIFX-HNNXBMFYSA-N 422.503 2.050 0 40 HEAB O=C(N[C@H]1CCc2nnc(-c3ccc(F)cc3)n2C1)N1CCN(c2ccccn2)CC1 508927553 YYBVLPZCNSCBQQ-SFHVURJKSA-N 421.480 2.326 0 40 HEAB Cc1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(=O)NCC(=O)O)cc3)C2)cc1 532001634 BASPTTMOCPQZPB-GOSISDBHSA-N 423.469 2.300 0 40 HEAB C[C@H]1Oc2ccc(C(=O)C3CCN([C@H](C)C(=O)Nc4ncccn4)CC3)cc2NC1=O 533370787 IFARCGACKQVIJL-ZIAGYGMSSA-N 423.473 2.118 0 40 HEAB CCOC(=O)c1cnn(-c2nnc(C)c3c(C)n(-c4cccc(OC)c4)nc23)c1N 642645 FVZCTGIZZUVQSR-UHFFFAOYSA-N 407.434 2.386 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CCC(NC(=O)c3ccccc3)CC2)c1 1406186 LJQNXPPMUVQBRU-UHFFFAOYSA-N 404.488 2.287 0 40 HEAB O=C(NCCNC(=O)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O 3109428 UEHSTGDQZXUEEQ-UHFFFAOYSA-N 404.378 2.059 0 40 HEAB Cc1ccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)s1 3458389 LZQPBWSYAXKSRZ-LBPRGKRZSA-N 404.444 2.128 0 40 HEAB CCCCN1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(=O)c2ccccc2)C1=O 4788996 HQUSUERLUSBNQM-UHFFFAOYSA-N 407.426 2.447 0 40 HEAB CCCCCCN1N=C(c2ccc(F)cc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C 5148210 FBCWXEQLXMSLKH-UHFFFAOYSA-N 412.469 2.377 0 40 HEAB COc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3ccc(Cl)cc3F)C2=O)cc1 7498161 VVHBYEZPVKOFDL-UHFFFAOYSA-N 405.769 2.422 0 40 HEAB O=C(CN1C(=O)c2ccc(Br)cc2C1=O)Nc1ccccc1C(=O)O 8434665 JWAICGSGQZCXDS-UHFFFAOYSA-N 403.188 2.382 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@H](c2cccc(OC)c2)n2nnnc2N1 10232038 KDNGXWWLVQOHMX-KRWDZBQOSA-N 409.377 2.146 0 40 HEAB Cc1ccc(C)c(N2CCn3c2nc2c3c(=O)n(CC(=O)C(C)(C)C)c(=O)n2C)c1 10233796 XRIFQKZSMYPULE-UHFFFAOYSA-N 409.490 2.280 0 40 HEAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CSc1nncn1C 10799890 YWUCOSLBFAFBFT-UHFFFAOYSA-N 423.564 2.499 0 40 HEAB O=C(CCn1cnnn1)N1CCC(c2nc(O)c3c4c(sc3n2)CCCC4)CC1 12129054 GJKYPGWWSWUIFN-UHFFFAOYSA-N 413.507 2.059 0 40 HEAB Cc1ccc(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1Br 12748723 VGHQEKDCMIYFAR-UHFFFAOYSA-N 405.295 2.206 0 40 HEAB C[C@@H](OC(=O)c1ccc(NC(N)=O)cc1)C(=O)N1c2ccccc2NC(=O)C1(C)C 12853956 YDCQFHWBLJVMPH-GFCCVEGCSA-N 410.430 2.486 0 40 HEAB Cc1nn(C)c(C(=O)Nc2nc3ccccc3n2CCN2CCOCC2)c1Cl 12950412 GMJXUHNNYUIDQC-UHFFFAOYSA-N 402.886 2.316 0 40 HEAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 13246880 NMQPRBPPMLLTEO-KRWDZBQOSA-N 423.512 2.071 0 40 HEAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)CCN1C(=O)NC2(CCCC2)C1=O 14252621 BZEQQKWBEMUYDM-UHFFFAOYSA-N 409.490 2.145 0 40 HEAB CN(C(=O)CN1CCc2sccc2[C@@H]1c1ccccc1)[C@@H]1CCS(=O)(=O)C1 15033653 BRCLRZPQZYHMPM-UZLBHIALSA-N 404.557 2.341 0 40 HEAB Cc1ccc(N2CCN(S(=O)(=O)c3c(C)nc4sccn4c3=O)C[C@H]2C)cc1 16292952 DDJANSMUKUZHAA-CQSZACIVSA-N 418.544 2.272 0 40 HEAB CNC(=O)c1ccc(CN(C2CC2)S(=O)(=O)c2cccc3nsnc23)cc1 19079444 KOJRTMIHTPNZTR-UHFFFAOYSA-N 402.501 2.404 0 40 HEAB Cc1cccc(-c2ccc(C[C@H]3CN(C(=O)[C@@H]4CCC(=O)N4)CCNC3=O)cc2)c1 19235389 POKYGYBGBMFIPE-SFTDATJTSA-N 405.498 2.058 0 40 HEAB Cc1oc(C(=O)N(C[C@H]2CCCO2)C2CCN(C)CC2)cc1CN1CCOCC1 19582467 HNGMWCXXBBMBPE-HXUWFJFHSA-N 405.539 2.136 0 40 HEAB Cc1ccc([C@H](CNC(=O)c2sc3nc[nH]c(=O)c3c2C)N2CCOCC2)cc1 19717832 PQFNRMVKJSUPEZ-INIZCTEOSA-N 412.515 2.405 0 40 HEAB COC(=O)c1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)cc1 20134308 DUYIICRMTOAEPQ-GOSISDBHSA-N 420.429 2.396 0 40 HEAB C[C@H](C(=O)N1CCCC1)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 22935108 HBDVPNWAEUUGEF-OAHLLOKOSA-N 412.456 2.272 0 40 HEAB CC(C)[C@@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)NC(N)=O 23653778 LLNGTUSKEPCLGG-CQSZACIVSA-N 416.400 2.080 0 40 HEAB C[C@H]1CN(S(=O)(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)C[C@@H](C)O1 26192591 BLHKDHJSILWCRE-GASCZTMLSA-N 421.485 2.177 0 40 HEAB C[C@@H](OC(=O)C(C)(C)Oc1ccc(Cl)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C 26891933 PXCMGTJKBLXGQR-LLVKDONJSA-N 420.853 2.006 0 40 HEAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Oc1ccc(NC(C)=O)cc1 32988067 KCPPLKRCLJSDFT-LJQANCHMSA-N 402.472 2.327 0 40 HEAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)Cc2cn3ccsc3n2)CC1 35388578 SDQCVACMSOVGGB-UHFFFAOYSA-N 411.531 2.338 0 40 HEAB COc1ccc(C2=NC3(CCN(S(=O)(=O)c4ccc(C)cc4)CC3)NC2=O)cc1 35432392 WPEMJKMNBPFJBJ-UHFFFAOYSA-N 413.499 2.104 0 40 HEAB COc1ccc(NC(=O)[C@H]2C[C@@H]([C@@H](C)O)N[C@]23C(=O)Nc2c(Cl)cccc23)cc1 35883684 CPLYWWPWWQYOHJ-JZPGYVBKSA-N 415.877 2.494 0 40 HEAB COc1cc(OC)c(NC(=O)CN2CCN(C(=O)c3cc(C)no3)CC2)cc1Cl 36393010 DNCWZNVLTCJSCK-UHFFFAOYSA-N 422.869 2.050 0 40 HEAB CCc1nnc(-n2ccc3c(nnc4c(-c5ccc(OC)cc5)c(C)nn43)c2=O)[nH]1 40372800 JDPOCSILIVHONX-UHFFFAOYSA-N 402.418 2.093 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)NCC1CCN(C(=O)/C=C/c2ccco2)CC1 44002099 DYOBAETUYXDFQU-BQYQJAHWSA-N 409.442 2.256 0 40 HEAB COc1ccc(NC(C)=O)cc1NC(=O)C[C@H]1N=C(O)N(CCc2ccccc2)C1=O 95473885 LVIFIQZXXXDNPP-GOSISDBHSA-N 424.457 2.350 0 40 HEAB CCN1CC[C@@]2(CN(CCOC)CC23CCN(C(=O)c2ccc(C)o2)CC3)C1=O 96262787 JSHDAQNOXXWMSQ-JOCHJYFZSA-N 403.523 2.011 0 40 HEAB COc1cc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(CN(Cc5ccco5)C(=O)[C@H]24)O3)cc(OC)c1 101435095 NVHODPDGIAIPHZ-GHDARCQNSA-N 410.426 2.218 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 102489352 HTDUDCVLPKWJFQ-JYJNAYRXSA-N 408.520 2.481 0 40 HEAB Cc1[nH]c2ccc(C(=O)NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)cc2c1C 257292127 QKCZFPPZTOPEAJ-UHFFFAOYSA-N 406.485 2.307 0 40 HEAB NCCCOc1ccc(C(=O)N2C[C@H](O)[C@H](Cc3ccnc4cccnc34)C2)cc1 257325018 WRCOZWOVSNGWTA-NQIIRXRSSA-N 406.486 2.033 0 40 HEAB Cc1c(CN2CC[C@@]3(COCc4cnc(N5CCC(F)(F)CC5)nc43)C2)cnn1C 306139055 SOEQUAPQRKBWHC-FQEVSTJZSA-N 418.492 2.428 0 40 HEAB O=C1NCCOCCOc2ccc(NCC3CCOCC3)cc2CN2CCC[C@@H]12 643572426 COGVFHHWMFYEOP-FQEVSTJZSA-N 403.523 2.015 0 40 HEAB Cc1cc(=O)c(C(=O)NCc2ccc(N3CCNC3=O)cc2)nn1-c1ccccc1F 1536400375 DVWDCSQHOUBDAW-UHFFFAOYSA-N 421.432 2.140 0 40 HEAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCCCC3)cc2c1 893116 RFWQSKBMTSQZQE-XLIONFOSSA-N 424.505 2.278 0 40 HEAB O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)NCC1CCC(C(=O)O)CC1 2433397 BKXCHBOCNVIEOU-UHFFFAOYSA-N 415.490 2.257 0 40 HEAB CC(=O)Nc1ccc(N2C(=O)N[C@@](NC(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1 3641290 PGVNQKSGLZQILU-GOSISDBHSA-N 420.347 2.390 0 40 HEAB CCOc1ccccc1-n1c(C)c(C)n2c3c(=O)n([C@H](C)C(C)=O)c(=O)n(C)c3nc12 4370544 LGVGVLMEGJGGIM-CQSZACIVSA-N 423.473 2.304 0 40 HEAB Cc1ccccc1-n1cnnc1S[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 4510205 BMOMFXWCYMIXJF-ZDUSSCGKSA-N 417.516 2.342 0 40 HEAB Nc1n[nH]c2nc(NCCCN3CCOCC3)c3c(c12)CCN(C1CCCCC1)C3 5207535 PWCDGKBXNNCEJA-UHFFFAOYSA-N 413.570 2.365 0 40 HEAB CSc1nc2nc(C)c(CC(=O)OCC(=O)N[C@H]3CCCC[C@@H]3C)c(C)n2n1 7709225 KOTKGKQBBAWSSK-NHYWBVRUSA-N 405.524 2.244 0 40 HEAB CCNC(=O)[C@@H](C)NC(=O)COc1ccc(Br)cc1Br 7890249 NOGSAUMRNMODBF-MRVPVSSYSA-N 408.090 2.231 0 40 HEAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ncccn2)CC1)c1ccccc1 7985924 KPXRUADSBSIMJM-NRFANRHFSA-N 415.497 2.167 0 40 HEAB CC1CCC2(CC1)NC(=O)N(NC(=O)CCCNC(=O)c1ccc(Cl)cc1)C2=O 8191386 POJFBNBJSZIINC-UHFFFAOYSA-N 420.897 2.382 0 40 HEAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)C1=O 9549207 USQDAVRZIYIFGU-CMJOXMDJSA-N 423.469 2.492 0 40 HEAB Cc1csc(SCC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)n1 12942015 TZNRWVCKEIHBMS-UHFFFAOYSA-N 408.524 2.466 0 40 HEAB CCc1sc(C(=O)OCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)cc1C 14242506 GKHMSAIORNEVCT-LBPRGKRZSA-N 422.528 2.401 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)C[C@H]2Oc3ccccc3NC2=O)cc1 14246038 JCRLWFXYOKSWSO-KZULUSFZSA-N 411.414 2.305 0 40 HEAB O=C(CSc1nc(=O)c2cnn(CCO)c2[nH]1)Nc1ccc(Cl)c(Cl)c1 15881251 OQXYYDLIZOXTQJ-UHFFFAOYSA-N 414.274 2.150 0 40 HEAB CCOc1ccc(S(=O)(=O)NCCn2nc(-c3ccc(F)cc3)ccc2=O)cc1 17308113 BKNAOVXBTNYRTL-UHFFFAOYSA-N 417.462 2.427 0 40 HEAB C[C@H](C(=O)N1CCCCCCC1)N1CC[C@@]2(CCC1=O)NC(=O)c1cccnc1N2 19079016 RAZIYDDUOKMEIA-OPAMFIHVSA-N 413.522 2.127 0 40 HEAB COc1cccc(OC)c1C(=O)N1CCN(Cc2cc(-c3ccncc3)nn2C)CC1 19289059 MJMVYWGBNGTTEV-UHFFFAOYSA-N 421.501 2.457 0 40 HEAB COc1cccc([C@@H]2CN(C(=O)CN3C[C@@H](C)O[C@H](C)C3)C[C@H]2c2csnn2)c1 19497434 TUXGCXQZIJEYIK-VVWQDTPRSA-N 416.547 2.366 0 40 HEAB CCCCN1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 20566725 JZVXWJKGRYEPKY-CMCWBKRRSA-N 403.482 2.450 0 40 HEAB O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(CCOc2ccccc2)CC1 23053619 JWEFVHDHBKNBDP-UHFFFAOYSA-N 421.497 2.286 0 40 HEAB Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)NCc1ccnc(N(C)C)c1 25859544 QFQCLAXJXFTTLY-UHFFFAOYSA-N 412.519 2.220 0 40 HEAB C[C@@H](Oc1ccc(-n2cnnn2)cc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 27976303 BIUBNQOPNLRTNA-OAHLLOKOSA-N 412.881 2.432 0 40 HEAB CCO[P@](=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C 29548110 NOZLVTCICOSPFI-MUUNZHRXSA-N 415.387 2.176 0 40 HEAB in-vitro COc1cc(CCNC(=O)c2cc3c([nH]c2=O)CCCC3=O)ccc1OC(F)F 29976376 MWTIXDSQPAZRKT-UHFFFAOYSA-N 406.385 2.476 0 40 HEAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)N(C1CC1)[C@H]1CCS(=O)(=O)C1 32841661 WEHZINFGUZEHAS-LBPRGKRZSA-N 401.410 2.233 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1F 36227567 OLEFJZVKJDISOU-UHFFFAOYSA-N 409.458 2.218 0 40 HEAB Cc1cc(NC(=O)CCc2cnn(-c3ccccc3)c2)n([C@@H]2CCS(=O)(=O)C2)n1 40062747 PZLUREKMGDKQSN-GOSISDBHSA-N 413.503 2.308 0 40 HEAB C[C@H](C(=O)Nc1cccc(F)c1)N1CCN(C[C@H](O)c2ccc3c(c2)OCO3)CC1 48237579 YEAFPXIHGIYSNM-BEFAXECRSA-N 415.465 2.233 0 40 HEAB O=C(Nc1cccc(C(=O)N2CCOCC2)c1)[C@@H]1CCCN(C(=O)N2CCCC2)C1 48252627 UKDGIBJFXNAMLM-GOSISDBHSA-N 414.506 2.025 0 40 HEAB COc1ccc2c(c1)O[C@@]1(CCC(=O)N([C@H](C)C(=O)N3CCCC3)CC1)CC2=O 72327702 ZRCWDTDQCVJVDF-IVZQSRNASA-N 400.475 2.423 0 40 HEAB Cc1nc2c(c(Nc3ncc(C)s3)n1)CCN(S(=O)(=O)N1CCCCC1)C2 72380783 UYKPIINJIOTLSF-UHFFFAOYSA-N 408.553 2.382 0 40 HEAB O=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)c1cc(Br)cs1 96120426 WIWDVCKKTWUOCG-UHFFFAOYSA-N 407.355 2.445 0 40 HEAB CCOC(=O)C1=NN(c2ccccc2OC)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 100942446 QVJBNCUQBNXYME-HKUYNNGSSA-N 423.425 2.001 0 40 HEAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC[C@H]2C(=O)Nc3ccccc32)c1 103593282 QJZHMSCECWODTG-CQSZACIVSA-N 421.906 2.446 0 40 HEAB CC(C)c1cc(C(=O)N2CCC[C@H]([C@@H]3Nc4ccccc4S(=O)(=O)N3)C2)[nH]n1 105777014 FTDAVGJVQCMGLQ-SCLBCKFNSA-N 403.508 2.115 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C 223024422 PAURTGWDOZLGEZ-UHFFFAOYSA-N 402.469 2.194 0 40 HEAB CCOc1ccccc1N(CC(=O)NCCOc1cccc(OC)c1)S(C)(=O)=O 223650550 RFTQBDLGKWSBEG-UHFFFAOYSA-N 422.503 2.055 0 40 HEAB CN1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)Cn1cccnc1=O)[C@@H]2Cc1ccccc1 257206895 BFJDMYRBTGMUMX-ZTGMJEERSA-N 406.530 2.328 0 40 HEAB Cc1cc(-c2cccc(C(=O)O)c2)nc(CC2CCN(S(=O)(=O)N(C)C)CC2)n1 257239592 HQAPXOOEKXQQMJ-UHFFFAOYSA-N 418.519 2.211 0 40 HEAB O=S1(=O)CCN(Cc2cccc(-c3nc(Cn4cnc5ccccc54)no3)c2)CC1 563578007 JTQSHGKKFBEQGC-UHFFFAOYSA-N 423.498 2.365 0 40 HEAB O=C(Cc1ccc(Cl)cc1)N1C[C@@H](O)[C@](O)(CNCc2ccc(Cl)cc2)C1 585290954 HRJILXBKZTYZFG-QUCCMNQESA-N 409.313 2.260 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)N1CC[C@@H](Oc2ccncc2Br)C1 1775972740 UBNSTUVJPGPKJK-GFCCVEGCSA-N 418.247 2.432 0 40 HEAB O=C(O)c1ccc(Cl)c(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1 3356242 UEZOVEWQMQBCHC-HNNXBMFYSA-N 422.846 2.494 0 40 HEAB CC(C)[C@H](NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)N[C@@H](C)C(=O)O 8738306 FIVYWKHQPXLMLA-VBNZEHGJSA-N 404.467 2.443 0 40 HEAB biogenic O=C(c1cc(-c2ccccc2)[nH]n1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 9378439 GYIKZIWRUANDCE-NRFANRHFSA-N 418.453 2.201 0 40 HEAB COc1ccccc1N1CCN(C(=O)CSc2nnc(-c3cccnc3)n2C)CC1 9929535 NBYZZPCEIMIABW-UHFFFAOYSA-N 424.530 2.327 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)N(C)Cc2ccc(OC)cc2)Oc2ccccc21 10009257 XVDFKSTXQWHPSV-IBGZPJMESA-N 404.488 2.271 0 40 HEAB Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(Cc1ccccc1)N2 12427879 YAOKLVBXPGFCKD-UHFFFAOYSA-N 420.313 2.471 0 40 HEAB biogenic,in-vitro Cn1c(=O)c2c(nc(Nc3ccc(Oc4ccccc4)cc3)n2CC(=O)O)n(C)c1=O 12443260 DRKAXAPMGMYZOP-UHFFFAOYSA-N 421.413 2.054 0 40 HEAB CC[C@H](C)n1nccc1NC(=O)[C@@H](C)OC(=O)[C@@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 12796455 WMEORZGEPKWLMZ-CQJMVSDSSA-N 416.478 2.064 0 40 HEAB CCOC(=O)c1sc2nnn(C[C@@H](O)COc3cc(C)ccc3C)c(=O)c2c1C 12854469 JLAWEQRVYPMBHD-CQSZACIVSA-N 417.487 2.395 0 40 HEAB O=C(Nc1ccccc1)[C@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C[C@]23C=C[C@H]1O3 12894585 NLDQLSMOJYDIMK-ZDXOVATRSA-N 404.422 2.336 0 40 HEAB biogenic CC(=O)N1CCc2cc(NC(=O)CCNS(=O)(=O)c3ccc(C)cc3)ccc21 12902578 TVEMCDFKWUDNFD-UHFFFAOYSA-N 401.488 2.211 0 40 HEAB O=C(CNC(=O)c1ccccc1Cl)NC[C@H](c1cccs1)N1CCOCC1 13013537 TZXYBNGBSAWUPA-MRXNPFEDSA-N 407.923 2.321 0 40 HEAB CC[C@@H](NC[C@@H](O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1)C(=O)O 17268565 DEHXSMCVBKYMLA-IEBWSBKVSA-N 424.494 2.143 0 40 HEAB CS(=O)(=O)Cc1ccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1 18049484 HBAQIASEPNXXBI-UHFFFAOYSA-N 400.378 2.017 0 40 HEAB Cc1nc(C2CCN(C(=O)CO)CC2)nc2c1CCC(=O)N2CCc1ccccc1 19739289 NHJDGHQAQDIBKL-UHFFFAOYSA-N 408.502 2.005 0 40 HEAB O=S(=O)(c1ccccc1)N1CCN(Cc2nc(O)c3ccc(Cl)cc3n2)CC1 21848735 KKPXFNAARHADAJ-UHFFFAOYSA-N 418.906 2.495 0 40 HEAB Cc1occc1-c1nnc(SCC(=O)N[C@@H]2CCN(Cc3ccccc3)C2)n1N 23006350 RXGILJIHEQRTKS-MRXNPFEDSA-N 412.519 2.043 0 40 HEAB O=C(Cc1cccc2ccccc12)NCC(=O)Nc1ccc(N2CCOCC2)cn1 23079595 FLGIEENWDOFLST-UHFFFAOYSA-N 404.470 2.369 0 40 HEAB CCOc1ccc(OCC(=O)N2CCN(c3nc(C)nc4c(C)nn(C)c34)CC2)cc1 28559357 PVNUAXNNBRPHKL-UHFFFAOYSA-N 424.505 2.106 0 40 HEAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2cccnc2N2CCCC2)cc1 28794670 VDYXAILXXMDIPT-UHFFFAOYSA-N 416.547 2.440 0 40 HEAB O=C(CN1CCN(C(=O)[C@H]2COc3ccc(Cl)cc3C2)CC1)N1CCCCCC1 35326099 USVGVIVGUVGURP-GOSISDBHSA-N 419.953 2.438 0 40 HEAB CC(C)[C@@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)NCCCO 36584864 QGJLLRHZPHDWDJ-QGZVFWFLSA-N 400.504 2.340 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1 38834620 KOWCGQMXCVYJIG-KRWDZBQOSA-N 404.444 2.029 0 40 HEAB O=C(Nc1ccc(F)cc1)NC1CCN(C(=O)CCNC(=O)c2ccoc2)CC1 40154579 HEVFNTUMAPOLEF-UHFFFAOYSA-N 402.426 2.351 0 40 HEAB C[C@H]1CN(S(=O)(=O)CCNC(=O)c2cc3cc(Cl)ccc3o2)C[C@@H](C)O1 48248567 UYPOSDDWHMWTFY-TXEJJXNPSA-N 400.884 2.255 0 40 HEAB COc1ccc(C(=O)N2CCN(C(=O)[C@H](C(C)C)N3C[C@@H](C)O[C@H](C)C3)CC2)cc1 48274480 KTRQWERWMXIXCI-OPYAIIAOSA-N 417.550 2.113 0 40 HEAB COc1ccc(NC(=O)Cn2nc3c(Oc4cccc(F)c4)nccn3c2=O)cc1 49008554 JYPOCLMAAJLJFZ-UHFFFAOYSA-N 409.377 2.470 0 40 HEAB CNC(=O)[C@H]1CN(C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c2ccccc2O1 49604773 DYULTNUQBQABTL-GOSISDBHSA-N 402.472 2.023 0 40 HEAB CNC(=O)[C@@H]1CN(C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c2ccccc2O1 49604774 DYULTNUQBQABTL-SFHVURJKSA-N 402.472 2.023 0 40 HEAB O=C(NCc1cccs1)[C@@H](Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1 52518739 RWGBPJLPDOUFEE-LJQANCHMSA-N 417.556 2.187 0 40 HEAB COc1ccc(C[C@@H](NC[C@@H](O)CN2CCOCC2)c2ccc(OC)cc2)cc1 57993535 YNISYUGGABUNQW-NFBKMPQASA-N 400.519 2.270 0 40 HEAB CC(C)n1ncc2cc(NC(=O)NCCNS(=O)(=O)Cc3ccccc3)cnc21 58077669 PCTZRTWOZIVBOY-UHFFFAOYSA-N 416.507 2.253 0 40 HEAB COC(=O)CCNC(=O)c1ccc(NC(=O)N2CCC[C@H](N3CCCC3)C2)cc1 58377680 OUXZRTGXTOOWFE-SFHVURJKSA-N 402.495 2.072 0 40 HEAB COc1ccc(-n2c(O)nc3nc(NCc4ccc5c(c4)OCO5)ncc3c2=O)cc1 67263519 RBVXSYRRWJMRJA-UHFFFAOYSA-N 419.397 2.231 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2I)o1 78661439 CQNRPYHFPHYGKN-UHFFFAOYSA-N 407.185 2.472 0 40 HEAB COC(=O)c1sc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3N=C2O)nc1C 79484480 OISCZZKTXFMKIV-LBPRGKRZSA-N 402.432 2.357 0 40 HEAB O=C(Nc1ccc(CN2CCOCC2)cn1)[C@@H]1CC(=O)N(C2CCCCCC2)C1 89794221 SRYAWBNLKGMUEM-GOSISDBHSA-N 400.523 2.424 0 40 HEAB COc1ccc(N2CCC(C(=O)Nc3cc(OC)c(OC)c(OC)c3)CC2)nn1 95473436 VBKZPMIGPFQGRT-UHFFFAOYSA-N 402.451 2.366 0 40 HEAB C[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1cccc2ccccc12 95482694 NWFRMRKQIKICOC-MRXNPFEDSA-N 404.474 2.489 0 40 HEAB O=C(C[C@@H]1CC2(CCN(S(=O)(=O)C3CC3)CC2)c2ccccc21)N1CCOCC1 96052853 COEWAYWKMKKSDS-QGZVFWFLSA-N 418.559 2.249 0 40 HEAB COCCN1CC2(CCN(C(=O)c3cc(C)cc(C)c3)CC2)[C@]2(CCN(C)C2=O)C1 96144239 NAIQQMDBHADGGF-XMMPIXPASA-N 413.562 2.336 0 40 HEAB O=C(NCCCn1ccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 96957111 TWYPPORBABEZFE-OAHLLOKOSA-N 410.927 2.144 0 40 HEAB CC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3ccccc3F)c(=O)n12 100895673 ZMJKGTOCQYGUEE-PKTJSZOLSA-N 408.454 2.414 0 40 HEAB COc1cccc(N2C(=O)[C@@H]3[C@@H]4C(=C(N)S[C@H]3C2=O)C(=O)Oc2ccccc24)c1 107168296 FPKXSXQTDHZZSO-BFYDXBDKSA-N 408.435 2.173 0 40 HEAB Cn1cc([C@H](C(=O)O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2cc(C(=O)O)ccc21 217545274 ZEBJXHVQVIIQRF-VWVPQACVSA-N 421.453 2.283 0 40 HEAB O=C1N(Cc2ccncc2)CCO[C@@]12CN(Cc1ccncc1)C[C@@H]2c1cccnc1 306123032 ACWVAYMRIVOQMH-ISKFKSNPSA-N 415.497 2.269 0 40 HEAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O 408548848 MBLGMHIHIWDXCM-WOJGMQOQSA-N 423.425 2.078 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1 408705448 GCOPWHCNNNHLPD-UHFFFAOYSA-N 420.487 2.272 0 40 HEAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)cc1OC 409202793 VATJBGCARJOUPF-AYCSXLNKSA-N 420.487 2.425 0 40 HEAB C[C@@H]1C[C@@H]1N1C[C@H](NC(=O)C2CCN(c3ccc4cccc(O)c4n3)CC2)CC1=O 509111253 XCZKOJRJIVWKTR-OLMNPRSZSA-N 408.502 2.282 0 40 HEAB COC(=O)c1ccccc1-n1ncc(NC[C@@](C)(O)C(F)(F)F)c(Cl)c1=O 553786320 UXCVCXOVUIAPOK-OAHLLOKOSA-N 405.760 2.398 0 40 HEAB O=S1(=O)CC[C@H](N(C(c2ccccc2)c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1 575420402 HMJJPUNNLVVZAR-BGYRXZFFSA-N 419.568 2.452 0 40 HEAB Cc1ncnc(OCC2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)c1C 1565523148 HCWLAAYLGFMGDR-UHFFFAOYSA-N 416.503 2.068 0 40 HEAB Nc1nc(N)c2ncn(C3CN(C(=O)CCOc4ccc(Cl)cc4Cl)C3)c2n1 1638775935 ZFJDYNIKMHNLOA-UHFFFAOYSA-N 422.276 2.150 0 40 HEAB Cn1nccc1CNC(=O)[C@@H]1CN(CC2CCOCC2)[C@H]2c3ccccc3OC[C@@H]12 1772595906 RXECDIVHCIRJAM-URVUXULASA-N 410.518 2.145 0 40 HEAB CCOC(=O)C1CCN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)CC1 793323 UBBBQFWALCWLDF-UHFFFAOYSA-N 416.927 2.216 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccccc2Cl)cc1 2635560 YFFHJTRRILPTEA-UHFFFAOYSA-N 410.879 2.499 0 40 HEAB O=C1NC2(CCCC2)C(=O)N1Cc1ccc(CN2C(=O)NC3(CCCC3)C2=O)cc1 2644820 FYXZYJPDUQZNCQ-UHFFFAOYSA-N 410.474 2.416 0 40 HEAB Cc1ccccc1C(=O)NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1 4323079 ZMMFKFJFTMWLEB-UHFFFAOYSA-N 405.495 2.016 0 40 HEAB CN(Cc1ccco1)C(=O)CSc1nc2cc(S(=O)(=O)N(C)C)ccc2o1 7254665 ARDHXZNDPORCJL-UHFFFAOYSA-N 409.489 2.422 0 40 HEAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1 8196537 KCWOGGMZDVLBHT-UHFFFAOYSA-N 404.488 2.342 0 40 HEAB O=C(CSc1nnc(C2CC2)o1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 8245353 CNCGCMUHLKGREM-OAHLLOKOSA-N 407.517 2.255 0 40 HEAB COc1ccc(CN2CCN(C(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1F 8315586 YEFULMFPBWIAJY-UHFFFAOYSA-N 421.494 2.359 0 40 HEAB COc1ccc(CCNC(=O)[C@H]2[C@H]3C=C[C@]4(CN(c5ccccc5)C(=O)[C@H]24)O3)cc1 9184233 GJVZWJXNHADXCC-MDAIXWLXSA-N 404.466 2.341 0 40 HEAB CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9355980 ANZHLYQGTMJWAP-UHFFFAOYSA-N 423.516 2.095 0 40 HEAB O=C(CN1C(=O)C(=O)N(Cc2cccs2)C1=O)Nc1ccc(N2CCCC2)cc1 9751610 LNIQGDOCYYUBFE-UHFFFAOYSA-N 412.471 2.278 0 40 HEAB COc1ccc(NC(=O)Cn2ccn(-c3cc(C)cc(C)c3)c(=O)c2=O)c(OC)c1 10272842 BPFVUQFPZKDUCN-UHFFFAOYSA-N 409.442 2.272 0 40 HEAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)Nn2cnc3ccccc32)cc1 10404956 OVJIMDIRJCJLEY-UHFFFAOYSA-N 401.492 2.317 0 40 HEAB CCCn1c(=O)n(CCC(=O)NCc2ccc(N3CCOCC3)nc2)c2ccccc21 10719850 LQJANYFGRWRVGU-UHFFFAOYSA-N 423.517 2.151 0 40 HEAB CCCN1C(=O)N[C@H](CCC(=O)N[C@@H]2CC3(CCOCC3)Oc3ccccc32)C1=O 12087008 NLKGJVUOICQEOW-IAGOWNOFSA-N 415.490 2.286 0 40 HEAB CCNC(=O)NC(=O)CSc1nnc(N2CCC[C@@H](C)C2)n1Cc1ccco1 12163346 LUKAQYMWSPLGMO-CYBMUJFWSA-N 406.512 2.094 0 40 HEAB CCc1nc(O)c2nnn([C@@H]3CCCN(C(=O)C4(c5ccc(OC)cc5)CC4)C3)c2n1 12232511 RMPZZKDZGVPUDJ-OAHLLOKOSA-N 422.489 2.393 0 40 HEAB Cc1ccc2c(c1)CN(C)C[C@@]1(CCCN(C(=O)C[C@@H]3CCS(=O)(=O)C3)C1)O2 12365370 FOGANOVRUKIBBY-LAUBAEHRSA-N 406.548 2.005 0 40 HEAB Cc1ccc(Nc2nc(N)nc(COC(=O)[C@@H]3CC(=O)N(Cc4ccco4)C3)n2)cc1 12554803 HONWLAHICHUSCL-CQSZACIVSA-N 422.445 2.191 0 40 HEAB COc1ccc(NC(=O)CN(C)C(=O)c2nn(-c3ccccc3F)c(C)cc2=O)cc1 12811355 MMCRRRDPKQZXGU-UHFFFAOYSA-N 424.432 2.399 0 40 HEAB CC(C)[C@H](Sc1nnc(N2CCC[C@H](C)C2)n1Cc1ccco1)C(=O)NC(N)=O 12883756 ZTURAHWLQZPLFQ-ZFWWWQNUSA-N 420.539 2.467 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)N(C(C)C)C(C)C)CC2)s1 15098845 DDXUBAOUENJKSW-INIZCTEOSA-N 401.598 2.397 0 40 HEAB CCN(CC(=O)NCc1cccnc1)S(=O)(=O)c1ccc(Br)cc1 16678371 VMJSUPZVEKLNAY-UHFFFAOYSA-N 412.309 2.171 0 40 HEAB C[C@H](OC(=O)C1(CC(=O)N2CCOCC2)CCCC1)C(=O)Nc1cccnc1Cl 17109593 OMOQGOFEAJOHEB-AWEZNQCLSA-N 423.897 2.415 0 40 HEAB CC(C)C(=O)N1CCc2nc3cc([C@H]4CCCCN4C(=O)C4CC4)nn3c(O)c2C1 19085906 QHVIIVGSAHNYFF-GOSISDBHSA-N 411.506 2.439 0 40 HEAB CC1CCN(c2nc([C@H](C)NC(=O)c3cc(C(F)(F)F)n(C)n3)cc(=O)[nH]2)CC1 19497010 DBCUZMPOFSUAQQ-NSHDSACASA-N 412.416 2.250 0 40 HEAB CN(C)c1ncc(CN2CCN(c3ccccc3[C@H](O)c3ccccn3)CC2)cn1 19585539 WAGKIRPQAACDRR-QFIPXVFZSA-N 404.518 2.342 0 40 HEAB CN1C[C@H](C(=O)N2CCC(c3ccc(-c4cccc(C(N)=O)c4)cn3)CC2)CC1=O 19687225 XOHGCTHMYOPVEC-LJQANCHMSA-N 406.486 2.032 0 40 HEAB O=C([C@@H](c1ccc(F)cc1)N1CCOCC1)N1CCCN(Cc2ccccn2)CC1 19717201 UMLPJEOYPCTTLS-JOCHJYFZSA-N 412.509 2.329 0 40 HEAB COc1ccc2c(c1)c(C[C@@H](C)NC(=O)c1cc(C)nc(N3CCOCC3)n1)cn2C 19718721 LIJCDDDEKPLURG-OAHLLOKOSA-N 423.517 2.483 0 40 HEAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@H]1c1ccccc1OC 20801671 QPNLSDOGXHTIRQ-PMACEKPBSA-N 407.470 2.460 0 40 HEAB CCCNC(=O)CN1CCN(CC(=O)Nc2ccc(N3CCCCCC3)cc2)CC1 22776193 JQLNLYBSXBANHM-UHFFFAOYSA-N 415.582 2.149 0 40 HEAB NC(=O)c1nn(C[C@@H](O)COc2ccc(Cl)cc2Cl)c(=O)c2ccccc12 24989633 AVIUTGGYARTJHH-LLVKDONJSA-N 408.241 2.242 0 40 HEAB COc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(SC)cc4)sc3nc2=O)cc1 27021435 XMDZRIWZRFEWHC-LDADJPATSA-N 423.519 2.380 0 40 HEAB COC(=O)c1ccc(OCC(=O)NCCc2ccc(OC)c(OC)c2)c(OC)c1 27315920 JDQBZEGNQDMCOJ-UHFFFAOYSA-N 403.431 2.237 0 40 HEAB Cn1ccnc1C(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 32721711 HNQLPMOGLZZTAQ-UHFFFAOYSA-N 402.410 2.276 0 40 HEAB CCN(CC)S(=O)(=O)N1CCN(Cc2cc(=O)oc3c(C)c(C)ccc23)CC1 36387101 MULYZINFSCEUON-UHFFFAOYSA-N 407.536 2.114 0 40 HEAB CN(CCNC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)C1CC1 48265197 CYKQWQAKFVNCFV-UHFFFAOYSA-N 423.560 2.162 0 40 HEAB COc1ccc(N2C(=O)CN(C3CCCCC3)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 55408624 ZWKMNZYOVUVQKG-DLBZAZTESA-N 412.939 2.496 0 40 HEAB Cc1ccc(N2C(=O)CN(Cc3ccc(F)cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1C 57738324 WKCDCQPVAGQTEN-PMACEKPBSA-N 402.491 2.457 0 40 HEAB O=C(NCCn1nc(-n2cccn2)ccc1=O)C1c2ccccc2Oc2ccccc21 70640937 YOJVICAILFVYIR-UHFFFAOYSA-N 413.437 2.483 0 40 HEAB COc1cccc(N2CCN(C[C@@H](CC(=O)Nc3cccc(O)c3)C(=O)O)CC2)c1 71281041 UXUBQXPJZIYTJQ-MRXNPFEDSA-N 413.474 2.252 0 40 HEAB C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1C(=O)Cc1csc(N2CCNC2=O)n1 95458827 YEUIDQFPDHUOEL-QWHCGFSZSA-N 423.539 2.072 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)N1CC[C@@]2(CC(=O)c3ccccc3O2)C1 96025601 BPIXGPQGGZZWPP-GOSISDBHSA-N 407.469 2.333 0 40 HEAB COc1ccc(CN2CCC3(CC2)[C@@H]2CN(c4ncccn4)C[C@@H]2C(=O)N3C)cc1 96262249 OMZPPVMZBQFOKQ-VQTJNVASSA-N 407.518 2.044 0 40 HEAB COc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)NC2CC2)cc1OC 217441549 FXQICCBEFDADKP-UHFFFAOYSA-N 420.487 2.497 0 40 HEAB CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2C(=O)c2ccccc2)C1 219266533 OVKYLZLJDKYSSB-QGZVFWFLSA-N 415.515 2.375 0 40 HEAB COc1ccccc1[C@@H](C)NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2ccccc2O1 223291799 RHNUGZMLHNBJQR-KUHUBIRLSA-N 404.488 2.490 0 40 HEAB CCCCOc1ccc(S(=O)(=O)N2CCN(c3cc(N(C)C)cnn3)CC2)cc1 224313888 MFPRABSJBMMGRI-UHFFFAOYSA-N 419.551 2.232 0 40 HEAB Cc1cccc(-c2noc(CNC(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)c1 225425856 RLIMGCVCFDYRMM-UHFFFAOYSA-N 400.460 2.225 0 40 HEAB O=C(NC[C@](O)(c1ccoc1)c1cccs1)C(=O)Nc1ccc2c(c1)OCCO2 245053485 OWHBDFDOLSZXGV-FQEVSTJZSA-N 414.439 2.103 0 40 HEAB NC(=O)[C@]1(c2ccccn2)CCCN(C(=O)C2(c3ccccc3F)CCOCC2)C1 257339429 ZBRQPVUVSPJAEO-HSZRJFAPSA-N 411.477 2.315 0 40 HEAB CN(C)c1nc(CNC(=O)COc2ccc(Cl)cc2)nc(N2CCCCC2)n1 575413796 CHNDNZRRVWGUSD-UHFFFAOYSA-N 404.902 2.277 0 40 HEAB COCC(=O)N1CCN(C2CCCCC2)C[C@@](O)(COc2cc(F)cc(F)c2)C1 585281990 DVUNPODYFXIOAS-NRFANRHFSA-N 412.477 2.198 0 40 HEAB COc1ccc(CN2CC3(CCN(C(=O)c4cccc(=O)n4C)CC3)CC2=O)cc1 1565553465 AMDPWSSHHUWUFU-UHFFFAOYSA-N 409.486 2.049 0 40 HEAB CC(C)n1c(N2C[C@@H]3CN(S(=O)(=O)c4cnn(C)c4)C[C@H]3C2)nc2ccccc21 1888913687 WDWBZSJREQOEJF-HZPDHXFCSA-N 414.535 2.108 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)N(C)c1ccccc1 3339869 TVNDRBJMJCCVOY-IBGZPJMESA-N 404.488 2.196 0 40 HEAB C[C@@H]1Cc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O 3412488 QXEYRKSMSVSGRK-QKFKETGDSA-N 421.453 2.203 0 40 HEAB CCOCCCn1c(S[C@H](C)C(=O)NC(N)=O)nc2sc(C)c(C)c2c1=O 3569470 QXTGRCTUPJAWKQ-LLVKDONJSA-N 412.537 2.177 0 40 HEAB CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)OCC(=O)Nc1cc(C)on1 5018135 OFWZGTSOYOKROT-OAHLLOKOSA-N 405.476 2.325 0 40 HEAB O=C1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc3c2N1CC3 5153439 YRYYYDGQVSYAQH-UHFFFAOYSA-N 415.490 2.172 0 40 HEAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)ccc21 5269309 FLUCKTUPCBLOAV-AWEZNQCLSA-N 403.442 2.386 0 40 HEAB C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1 5803180 FUGPYPIOAUWOPQ-RYUDHWBXSA-N 422.956 2.260 0 40 HEAB O=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1cccc(Br)c1 5873898 DTCGBXVOVRZWKP-UHFFFAOYSA-N 411.252 2.236 0 40 HEAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)/C=C/c2ccccc2)c(=O)[nH]c1=O 6552365 WTMIADWGMNZDRB-OUKQBFOZSA-N 420.469 2.012 0 40 HEAB Cc1ccc(CN(CC(=O)NCCO)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 6840951 FPCREQIYPKOSJR-UHFFFAOYSA-N 404.532 2.220 0 40 HEAB COc1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)c(OC)c1 6924480 PSQFCXXRYRKJOD-UHFFFAOYSA-N 424.475 2.126 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c1 7212708 KJTPXRCBSHHERO-UHFFFAOYSA-N 400.547 2.060 0 40 HEAB O=C(NCc1ccco1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1 8298584 MKGNJIHHYJYHID-JUXOCIIHSA-N 421.501 2.477 0 40 HEAB biogenic,in-vitro COc1ccc(CN(C)S(=O)(=O)c2cc(NC(C)=O)ccc2OC)c(OC)c1 8314816 GJKDZLUOLVQJHY-UHFFFAOYSA-N 408.476 2.492 0 40 HEAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2OC)S(C)(=O)=O)c1C 8330551 JVSCIEVYXQEIGH-UHFFFAOYSA-N 406.460 2.195 0 40 HEAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)NCc2ccccc2)cc1 8433550 QJQJOJZXHXEMIM-UHFFFAOYSA-N 412.442 2.442 0 40 HEAB Cc1ccc(Nc2nnc(SCC(=O)NCCN3C(=O)CSC3=O)s2)cc1 8685179 NVWRHHBACWQVRI-UHFFFAOYSA-N 423.545 2.494 0 40 HEAB Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)cc2)n1 8705210 OQBCPXFWZHZPQD-UHFFFAOYSA-N 405.414 2.454 0 40 HEAB C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccncc1 8974058 TWBKIAATGBYIOR-KPFBPEDLSA-N 424.526 2.251 0 40 HEAB COC(=O)c1cccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCC3)c2)c1 9337022 RFSNSLJWUPMTJU-UHFFFAOYSA-N 417.487 2.308 0 40 HEAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N[C@H](C)c1ccccc1 11905938 UABPUAIMOYOJHH-CQSZACIVSA-N 408.501 2.101 0 40 HEAB Cn1cc(S(=O)(=O)Nc2ccccc2SCc2ccccc2)c(=O)n(C)c1=O 12584258 UFEQJYAWVXCRSC-UHFFFAOYSA-N 417.512 2.177 0 40 HEAB COc1ccc(NC(=O)CN(C)C(=O)CCN2C(=O)[C@@H](C)Oc3ccccc32)cc1 12773700 GFVYOKAQEXLAMO-OAHLLOKOSA-N 411.458 2.296 0 40 HEAB COc1ccc(F)cc1C(=O)N1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1 12820437 FDQCXQLOEBADIJ-UHFFFAOYSA-N 420.462 2.184 0 40 HEAB CCOc1ccc(CNC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)cc1 13670899 BISBMUFIBRXUAI-UHFFFAOYSA-N 404.488 2.370 0 40 HEAB O=C(c1cccs1)N1CCc2nc([C@@H]3CCCN(C(=O)C4CC4)C3)[nH]c(=O)c2C1 19342733 KUYMUOYDOKAGOF-CQSZACIVSA-N 412.515 2.146 0 40 HEAB CC(C)NC(=O)[C@H]1CN(Cc2cccs2)C[C@@H]1c1ccnc(N2CCOCC2)n1 19450174 XDEXGQALJQJWOC-ROUUACIJSA-N 415.563 2.115 0 40 HEAB CNc1nc([C@@H]2CCCN(C(=O)Cc3ccccc3)C2)nc2c1CN(C(C)=O)CC2 19707045 PAKAGMRLRBPVFG-GOSISDBHSA-N 407.518 2.372 0 40 HEAB CCc1cccc(NC(=O)Cn2cccc3c(=O)n(Cc4cccnc4)c(=O)nc2-3)c1 32616272 LYFCXDMYSIQDHJ-UHFFFAOYSA-N 415.453 2.154 0 40 HEAB O=c1c(Cl)c(NC[C@H]([C@@H]2CCOC2)N2CCOCC2)cnn1Cc1ccccc1 32908998 IHXOQCYUOWACFG-IEBWSBKVSA-N 418.925 2.094 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)cc1 34854755 VKMPTRBLXPTSLR-UHFFFAOYSA-N 417.531 2.257 0 40 HEAB C[C@]1(c2cccc(NC(=O)c3cc(Cl)c4c(c3)OCCO4)c2)NC(=O)NC1=O 40111095 XUDUULQSLQRSGR-LJQANCHMSA-N 401.806 2.418 0 40 HEAB CCOCCOC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 57476431 XQELZROZVWKOOV-UHFFFAOYSA-N 407.444 2.452 0 40 HEAB COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3c(C)cccc3C)c2N)c1 72333338 DGNDHUGQQHYNFU-UHFFFAOYSA-N 424.461 2.385 0 40 HEAB CN1C(=O)c2ccccc2[C@H](C(=O)NCCc2cnc[nH]2)[C@@H]1c1ccc2c(c1)OCO2 95479314 XGZDHMMIQOFUER-SFTDATJTSA-N 418.453 2.408 0 40 HEAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCCCCCN1C(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O 100542325 UJZZXCPUMDIVQI-IIYNAOSSSA-N 408.498 2.161 0 40 HEAB C[C@@H]1[C@@H](NC(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)CCC[C@H]1C 103967858 QEBTYJDMOUGCPN-UWVAXJGDSA-N 404.530 2.323 0 40 HEAB CCOc1ccccc1N(CC(=O)NCCOc1ccccc1OC)S(C)(=O)=O 223650295 XRZYIYXSSWDOQA-UHFFFAOYSA-N 422.503 2.055 0 40 HEAB Cc1ccc(OCCNC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1Cl 224171060 HWHBYDWTLVDEGZ-UHFFFAOYSA-N 422.890 2.378 0 40 HEAB O=C(CCNS(=O)(=O)c1ccccc1F)NCc1ccc(-c2cccnc2)nc1 225764681 APEREVZWAGDLMK-UHFFFAOYSA-N 414.462 2.268 0 40 HEAB CC(=O)Oc1ccc(N2C(=O)C[C@H](SC(=S)N3C[C@H](C)O[C@H](C)C3)C2=O)cc1 227003421 KFBDPSHKIXOSJB-OZVIIMIRSA-N 422.528 2.371 0 40 HEAB CN1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)CC1 408591641 JUGCRUWXWOWONJ-IBGZPJMESA-N 421.950 2.004 0 40 HEAB CN1CC[C@H](N2CCC(NC(=O)Cc3coc(-c4ccc(Cl)cc4)n3)CC2)C1=O 556871052 RGMNFEMNRSBNHV-SFHVURJKSA-N 416.909 2.349 0 40 HEAB COCCn1ccc(C(=O)N2CC3(C[C@@H](OCc4cccc(C)n4)CS3)C2)n1 575405163 WEQZIECTCJLJDG-QGZVFWFLSA-N 402.520 2.150 0 40 HEAB O=C(NCc1cc(F)cc(F)c1)[C@@H]1C[C@@]2(CO1)CN(Cc1nccs1)CCO2 585102149 CLXSSTDVYYRTCE-LPHOPBHVSA-N 409.458 2.098 0 40 HEAB O=C(/C=C/CN1CCOCC1)N1CC[C@]2(CCCO2)[C@H](OCc2ccccc2)C1 585290388 BYOJRKNKVJOHSG-NWIGRUCESA-N 400.519 2.242 0 40 HEAB COc1ccc(CN2CC[C@H]3[C@H](CC(=O)NCc4ncc(C)cn4)OC[C@H]3C2)cc1 1565550864 HCILMXSVJUUPGK-NRSPTQNISA-N 410.518 2.337 0 40 HEAB Cc1cc(N2CC[C@](O)(CN(C)Cc3ccc(OCCn4cccn4)cc3)C2)ncn1 2037921673 AZNBVHAHKRQLPY-QHCPKHFHSA-N 422.533 2.134 0 40 HEAB CCOc1cc(S(=O)(=O)N[C@@H]2CCCC[C@H]2C)c(OCC)cc1-n1cnnn1 1325331 ALWBLTHIUCWRRK-ZIAGYGMSSA-N 409.512 2.317 0 40 HEAB CC1=NN(Cc2ccc(Cl)c(Cl)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1 4316626 LBBLSBTVGKJUGF-UHFFFAOYSA-N 407.261 2.137 0 40 HEAB Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C(=O)NCCCc1ccccc1 5339783 UQPNNIWVKWJHIR-UHFFFAOYSA-N 415.515 2.222 0 40 HEAB Cc1ccc(-n2nc3c(c2NC(=O)C(=O)NC[C@@H]2CCCO2)CSC3)c(C)c1 5437969 TWHFRYVNMKOYQZ-AWEZNQCLSA-N 400.504 2.470 0 40 HEAB O=C(CSc1nc(-c2cccs2)n[nH]1)N1CCN(C(=O)c2ccco2)CC1 7016278 SMCPTSRZPPNWOV-UHFFFAOYSA-N 403.489 2.203 0 40 HEAB Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCNc1cccc(Cl)c1 9421079 ZFUZGTKVCGZSPR-UHFFFAOYSA-N 400.870 2.069 0 40 HEAB CC(C)n1nc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O 9455538 HEUKBVACCPJFNW-UHFFFAOYSA-N 414.487 2.480 0 40 HEAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CCn1cnc2ccccc2c1=O 9584805 UJRYLVDELVCTSI-UHFFFAOYSA-N 418.375 2.301 0 40 HEAB COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cccc(F)c3)n2)cc1 9844521 DPWLDOXIODTGRL-UHFFFAOYSA-N 403.435 2.037 0 40 HEAB CCCOc1cc(N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)nc(C)n1 12224872 ZXWOSZSCFTVURB-UHFFFAOYSA-N 412.462 2.363 0 40 HEAB CC(=O)Nc1cccc(NC(=O)Cn2nc(C)c3cnn(-c4ccccc4)c3c2=O)c1 12227957 FPVKDHIXMUBGTM-UHFFFAOYSA-N 416.441 2.488 0 40 HEAB Cc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)OCC(=O)NC(C)(C)C)[C@@H]4C2=O)c(C)c1 12880387 PIWANBJSRUIAQJ-DYVMYPEFSA-N 412.486 2.048 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 12918524 NOOKBRYMPVHDSR-ZBEGNZNMSA-N 423.516 2.409 0 40 HEAB COC(=O)c1c(NC(=O)[C@@H]2CCCCN2S(C)(=O)=O)sc2c1CC[C@H](C)C2 13792721 RXQQFBCZJVHHSK-AAEUAGOBSA-N 414.549 2.412 0 40 HEAB O=C(CCN1C(=O)COc2ccccc21)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 13986951 XHDRLLFJWNKDOC-UHFFFAOYSA-N 420.469 2.309 0 40 HEAB Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(S(C)(=O)=O)cc3)C(=O)[C@H]2C)cc1 14094603 LIJYCVKANQFFCS-CQSZACIVSA-N 415.471 2.194 0 40 HEAB COC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1 15976630 YBXMUWNDKNFMOZ-UHFFFAOYSA-N 418.471 2.055 0 40 HEAB O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 17081834 SIQFUGXBESQMFQ-UHFFFAOYSA-N 400.416 2.234 0 40 HEAB Cc1cc(O)n2nc([C@H]3CCCN3C(=O)[C@@H](C)n3ncc4ccccc4c3=O)cc2n1 19116799 WUVIHPIPOFZJDH-RDTXWAMCSA-N 418.457 2.378 0 40 HEAB O=C(c1cccnc1)N1CCO[C@](Cc2ccccn2)(C(=O)NCc2ccccc2)C1 19695582 OUPXBYKQOBKLFK-DEOSSOPVSA-N 416.481 2.247 0 40 HEAB CCCCN1C(=O)[C@@H]2[C@@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 20566723 JZVXWJKGRYEPKY-MTXNFPGFSA-N 403.482 2.450 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)N1CCCCC1 21472936 RVXOZRGFDXYLEJ-UHFFFAOYSA-N 420.362 2.312 0 40 HEAB O=C(NCC(F)(F)F)[C@H]1CCCN1S(=O)(=O)c1ccccc1Br 26872324 UBBYCIPUBULQDP-SNVBAGLBSA-N 415.231 2.281 0 40 HEAB COC(=O)c1c(SCC(=O)Nc2cccc(Br)c2)nc(=O)[nH]c1C 31618454 IOMHMWXZWHZWHF-UHFFFAOYSA-N 412.265 2.358 0 40 HEAB COc1cc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)ccc1O 31809737 KPBXEYPRONFEFK-MRXNPFEDSA-N 423.458 2.336 0 40 HEAB CN(C)C(=O)[C@H]1CN(C(=O)CCCn2c(=O)oc3ccccc32)c2ccccc2O1 32810596 BOOUZZOKBIVOKF-LJQANCHMSA-N 409.442 2.257 0 40 HEAB Cc1cc2n(CC(=O)Nc3ccc(N4CCOCC4)cc3)c(=O)c3ccccc3n2n1 32909136 QOTKRAFBSMJEHJ-UHFFFAOYSA-N 417.469 2.433 0 40 HEAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)CCc1ccccc1 32913461 CYDOQHBKCHTIOX-UHFFFAOYSA-N 403.504 2.478 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1 35729889 BDNSQWIJMROLQK-HNNXBMFYSA-N 405.545 2.032 0 40 HEAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(CCc3ccccn3)CC2)c2ccccc21 36353645 INUSZXOHIDHFFG-QFIPXVFZSA-N 422.485 2.107 0 40 HEAB COc1ccc([C@@H](NC(=O)c2cc3c([nH]c2=O)CCCC3=O)c2nccn2C)cc1 36390956 NWSDHJWMDUYMEB-LJQANCHMSA-N 406.442 2.155 0 40 HEAB O=C(Cn1ncn2nc(-c3ccc(F)cc3)cc2c1=O)NCc1ccc(F)cc1F 51316930 MSVAFXFKWLWCQV-UHFFFAOYSA-N 413.359 2.292 0 40 HEAB CC1CCN(CCC(=O)N2CCC[C@H]2c2ccc(C(=O)N3CCOCC3)cn2)CC1 72374446 BQZFDXZLTKLXTC-NRFANRHFSA-N 414.550 2.340 0 40 HEAB O=C([C@H](c1ccccc1)n1cnnn1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 72404953 RREBMPOLDFUYNW-KRWDZBQOSA-N 417.395 2.025 0 40 HEAB COc1cc(COCC2CCN(CC(=O)NC[C@@H]3CCCO3)CC2)cc(OC)c1 77191441 UNADZHKCYNHRII-IBGZPJMESA-N 406.523 2.228 0 40 HEAB Cc1cccc(C)c1NC(=O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1 89688808 UZPFCTZTYIFYFB-UHFFFAOYSA-N 405.495 2.388 0 40 HEAB CCS(=O)(=O)Nc1cccc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c1 95956912 INOSZEDXAYTNKE-GOSISDBHSA-N 415.471 2.355 0 40 HEAB Cn1nc(C(=O)N2CCC[C@@]3(COCCN(Cc4cc[nH]n4)C3)C2)c2ccccc21 96076405 GXLWKGABSCYHQY-QFIPXVFZSA-N 408.506 2.051 0 40 HEAB COCCn1c(SCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)nc2ncccc2c1=O 109001649 RHXPINJPOJTKCF-AESZEHBQSA-N 416.547 2.471 0 40 HEAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccc(OC)cc3OC)no2)cc1 223766021 COINTSHXFFWYPW-UHFFFAOYSA-N 405.432 2.241 0 40 HEAB Cc1ccc(N2C[C@H](C(=O)NCCn3ccc(-c4cnccn4)n3)CC2=O)cc1C 244986230 JLPPRJPONIEONA-QGZVFWFLSA-N 404.474 2.126 0 40 HEAB COc1cccc(Cc2cnc([C@@H]3CCCN(C(=O)Cn4cccnc4=O)C3)o2)c1 257256296 KKVVCDSDDKPAGM-QGZVFWFLSA-N 408.458 2.237 0 40 HEAB O=S(=O)(c1ccc(F)cc1)N1CC[C@@H](c2ccnc(Nc3ncccn3)n2)C1 257259672 KZLSYELWMUKKJN-CYBMUJFWSA-N 400.439 2.328 0 40 HEAB CN(C[C@]1(O)CCN(c2cccc3nccn23)C1)C(=O)CC1(CC(=O)O)CCCC1 257310244 UEJHXFDYLWBHIF-JOCHJYFZSA-N 414.506 2.159 0 40 HEAB NC(=O)CSc1nc2ccc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)cc2s1 408750429 MSZGXBNCBGKNKX-YMLDPWDYSA-N 403.485 2.335 0 40 HEAB CCOc1ccccc1N(CC(=O)Nc1ccc(NC(C)=O)cc1)S(C)(=O)=O 409139540 BAKHEXAIJLSZPB-UHFFFAOYSA-N 405.476 2.448 0 40 HEAB Cc1cn2nc(OCC3CCN(S(=O)(=O)CCC(F)(F)F)CC3)ccc2n1 1888875941 PQRMULVZBRICHS-UHFFFAOYSA-N 406.430 2.411 0 40 HEAB COc1ccccc1/C=C/C=c1\sc2nc(=O)c(Cc3ccccc3)nn2c1=O 1247651 WYFQUHVGJVDDRG-UZYLVVNOSA-N 403.463 2.323 0 40 HEAB CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2 3260018 QPPLINDQVARJOR-FQEVSTJZSA-N 412.442 2.029 0 40 HEAB O=C(COC(=O)CNC(=O)c1ccc(Br)cc1)Nc1cccc(F)c1 3370284 OGFAWZVDSPLGAY-UHFFFAOYSA-N 409.211 2.500 0 40 HEAB CC[C@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1 4161163 ZJRIKJNZMFFWAH-CYBMUJFWSA-N 417.535 2.473 0 40 HEAB Cc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1 4469407 UPHGQOVYSKAPRR-UHFFFAOYSA-N 400.479 2.037 0 40 HEAB CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1 5060505 MKRFHGZCQPKCQA-ZDUSSCGKSA-N 401.850 2.456 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N[C@]3(CCCC[C@H]3C)C1=O)CC2 5223252 UZJXCYUJDGGCOX-PEBXRYMYSA-N 415.490 2.089 0 40 HEAB Cc1ccc(Nc2nnc(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)s2)cc1 6044399 MUWMSPBHRVFOGJ-CYBMUJFWSA-N 412.562 2.328 0 40 HEAB O=C(/C=C/c1ccc(-n2ccnc2)cc1)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 6657942 QXEQHJWKFGPUGT-ZLNADXECSA-N 415.515 2.080 0 40 HEAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)Cc2ccsc2)c1 6792008 RCLCTEKUMGUBBI-UHFFFAOYSA-N 416.908 2.376 0 40 HEAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCN(C(=O)C2CC2)CC1 8033514 TXRBMJDBVHLAIT-UHFFFAOYSA-N 413.499 2.182 0 40 HEAB O=C(NCc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)NC1CCCC1 8705255 GGUBUJZXJHZCGE-UHFFFAOYSA-N 404.470 2.120 0 40 HEAB COc1ccc2[nH]cc(CCNC(=O)C3CCN(c4ncnc5[nH]cnc45)CC3)c2c1 8791904 ZWCVPTUPCOJJJT-UHFFFAOYSA-N 419.489 2.418 0 40 HEAB biogenic CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1 8846988 NUHCFVJDCDKKST-SFHVURJKSA-N 424.453 2.394 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C=O)CC3)cc2C)cc1 10113049 UFTNGTMWOUQOAO-UHFFFAOYSA-N 401.488 2.018 0 40 HEAB Cc1ccc(-n2ncc3c(=O)n(NC(=O)/C=C/c4ccc5c(c4)OCO5)cnc32)cc1 10251543 CPWFYIHIZNNVAH-WEVVVXLNSA-N 415.409 2.403 0 40 HEAB COc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(OC(F)F)cc2)cc1 11517062 SJJDBNSAQDZTHV-UHFFFAOYSA-N 414.430 2.281 0 40 HEAB COC(=O)c1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)s1 12852529 LXUNDUKHRJMBMC-UHFFFAOYSA-N 422.528 2.380 0 40 HEAB C[C@@H](C(=O)Nc1ccc(F)cc1F)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12881784 MRTSHXFHAAOHCQ-HNNXBMFYSA-N 423.485 2.439 0 40 HEAB CCOC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 16034833 WNSJLRIDNUFTOP-MANSERQUSA-N 407.401 2.267 0 40 HEAB O=C(c1cccs1)N1CCc2nc([C@@H]3CCCN3C3CCOCC3)[nH]c(=O)c2C1 19342827 FDLWTHFDXGATGG-KRWDZBQOSA-N 414.531 2.346 0 40 HEAB CCN1C[C@@H](C(=O)N2CC[C@H](c3cc4nc(C)cc(C(F)(F)F)n4n3)C2)CC1=O 19526857 RITJPSQYHJHUQM-STQMWFEESA-N 409.412 2.241 0 40 HEAB CN([C@@H]1CCCN(CC(=O)Nc2nccs2)CC1)S(=O)(=O)Cc1ccccc1 19749783 VXKLMRFTOHBEAQ-QGZVFWFLSA-N 422.576 2.398 0 40 HEAB COc1ccccc1CNC(=O)c1cc([C@H]2CCN(C(=O)Cc3ccccn3)C2)n[nH]1 19752836 YNXKFRSPOPJWHH-KRWDZBQOSA-N 419.485 2.302 0 40 HEAB C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)[C@H]1CC(=O)Nc2cc(F)ccc21 22384284 KERXZWHVXXVPGZ-BZNIZROVSA-N 405.451 2.119 0 40 HEAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)c(C)n1C 22429276 NMGJDWSGXYXDGK-QFIPXVFZSA-N 411.458 2.453 0 40 HEAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1 25918624 XKZURLKYRSNHIH-UHFFFAOYSA-N 422.437 2.487 0 40 HEAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc([N+](=O)[O-])c3O)C2=O)o1 33675949 NUUQAMWOARXSDS-WZUFQYTHSA-N 421.749 2.426 0 40 HEAB Cc1nn(-c2ccc(Cl)cc2)c(C)c1S(=O)(=O)NCCCN1CCOCC1 36365347 IPPHRGPPEMMKRV-UHFFFAOYSA-N 412.943 2.143 0 40 HEAB CCc1cccc2c(/C=C3\NC(=S)N(C)C3=O)cn(CC(=O)NCCCOC)c12 39556598 SRTRXPAYYJWRRS-BOPFTXTBSA-N 414.531 2.044 0 40 HEAB C[C@@H](NC(=O)c1ccoc1)C(=O)N1CCC(C(=O)NCCc2ccccc2F)CC1 40154764 PBEDCMWACGFJMU-OAHLLOKOSA-N 415.465 2.135 0 40 HEAB O=C(NC[C@H]([C@H]1CCOC1)N1CCOCC1)c1ccc(OCc2cccnc2)cc1 48265442 NQEPAPFZRVVXRV-RBBKRZOGSA-N 411.502 2.128 0 40 HEAB C[C@@H]1CN(S(=O)(=O)CCNC(=O)Nc2ccc(-c3nccs3)cc2)C[C@@H](C)O1 48274270 DTZYEUKTBNRYMR-ZIAGYGMSSA-N 424.548 2.371 0 40 HEAB O=c1n(Cc2cccc(Cl)c2)nc2c(S(=O)(=O)N3CCCCC3)cccn12 49006288 GZIZMFGDDANRAR-UHFFFAOYSA-N 406.895 2.372 0 40 HEAB COCCCNC(=O)c1ncn2c1CN(CCC(C)C)S(=O)(=O)c1ccccc1-2 96147527 PPTHQQXOXHLSPQ-UHFFFAOYSA-N 420.535 2.189 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21)Nc1cc(F)ccc1F 101174301 GBJJQEJONKDELP-HOTGVXAUSA-N 403.320 2.036 0 40 HEAB CCOC(=O)[C@H]1CCCN(C(=O)[C@@H](C(=O)c2ccc(F)cc2)n2ccccc2=O)C1 199415625 QNLJCAMILFGBCD-QFBILLFUSA-N 414.433 2.213 0 40 HEAB O=C(Nc1ccccc1C(=O)N1CCOCC1)c1cccc(CN2CCOCC2)c1 216352465 TZLKQXVOSXQCCP-UHFFFAOYSA-N 409.486 2.244 0 40 HEAB O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCN(C(=O)c2nc3ccccc3s2)CC1 226751923 ODSKMZNLKHAQBH-KGLIPLIRSA-N 401.488 2.472 0 40 HEAB CNc1nc([C@@H]2CCN(S(=O)(=O)c3ccc(F)c(C)c3)C2)nc2c1CCN(C)C2 257234532 GTYOPYGKMKKBIV-CQSZACIVSA-N 419.526 2.132 0 40 HEAB CCOCCOc1ccc(CN(C)C[C@@]2(O)CCCN(c3ncccn3)C2)cc1 257239737 HQPIYEDOHXAPLF-QFIPXVFZSA-N 400.523 2.355 0 40 HEAB Cn1cnc([C@H]2CN(C(=O)c3ccco3)C[C@@]23CCN(Cc2cccnc2)C3=O)c1 306135324 ONNPJWYJHCLOOH-VGSWGCGISA-N 405.458 2.067 0 40 HEAB O=C(c1ccco1)N1C[C@H](c2cccnc2)[C@]2(C1)OCCN(Cc1ccncc1)C2=O 306138478 RYLKLMQPUKIBBG-XXBNENTESA-N 418.453 2.107 0 40 HEAB O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)Nc1ccccc1Br 408623225 RGLYBZNQDUUNEX-YCBBYDHLSA-N 401.260 2.441 0 40 HEAB COc1cc([C@@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1ccc(F)cc1 409377707 JBASVDPBDPZSQF-HNNXBMFYSA-N 411.393 2.028 0 40 HEAB O=C(Nc1ccccn1)[C@@H]1CCCN(C(=O)[C@H]2CC(=O)N(c3cccc(F)c3)C2)C1 1148333377 BAZFTRZKMDOYOA-CVEARBPZSA-N 410.449 2.451 0 40 HEAB Cc1cnc(S(C)(=O)=O)nc1C(=O)N[C@@H]1[C@H]2Cc3c(Br)cccc3[C@@H]21 1596222402 IZHZPLCHFHFJFF-CORIIIEPSA-N 422.304 2.019 0 40 HEAB CSc1ncc(Br)c(N2CCC[C@H](C(=O)N3CCOCC3)C2)n1 1889116985 SNVGHIYMERISCO-NSHDSACASA-N 401.330 2.036 0 40 HEAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@@H]3CCCO3)c2)cc1 3315951 WFMYJTVBTDDCOW-SFHVURJKSA-N 404.488 2.429 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 3977991 SYWHXTATXSMDSB-WIDHOSKQSA-N 422.493 2.445 0 40 HEAB biogenic CCCCn1c(O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(=O)c2ccccc21 4257764 XJFPAYKFBMIHDY-UHFFFAOYSA-N 415.471 2.407 0 40 HEAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1ccc2c(c1)OCCO2 4284855 WSOZUSHIGMYLNE-JOCHJYFZSA-N 407.426 2.180 0 40 HEAB CCSC(SCC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 4403194 OGSWVSGRSHUBOP-PMPSAXMXSA-N 424.537 2.177 0 40 HEAB Cc1cc(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)n(-c2ccccc2)n1 4493225 DDXVINPGWRYRQH-UHFFFAOYSA-N 417.425 2.142 0 40 HEAB CCOC(=O)C1CCN(C(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)CC1 4986148 HXPNQIQUKOMUNE-UHFFFAOYSA-N 410.536 2.343 0 40 HEAB COCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OC(F)F)c(OC)c1 5787976 ISCIJRZDWNGLNV-AWEZNQCLSA-N 402.419 2.279 0 40 HEAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2ccncc2)n1C 7329566 RKTZJIRTNNYZSF-UHFFFAOYSA-N 411.487 2.399 0 40 HEAB CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1 7980209 XHSXZAXBHNZNRG-UHFFFAOYSA-N 414.487 2.112 0 40 HEAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)c2ccc(CC(N)=O)s2)C1=O 8326555 OHDNHPAUJCDZGG-FQEVSTJZSA-N 411.439 2.172 0 40 HEAB COc1ccccc1C(=O)NCCn1ncc2c(=O)n(Cc3ccc(C)cc3)cnc21 9016253 KOOVONWQYJXKQN-UHFFFAOYSA-N 417.469 2.388 0 40 HEAB Cc1cc(C)n(-c2nc3c(c(=O)n2CC(=O)Nc2ccc4c(c2)OCO4)CCCC3)n1 9828805 HNLQFKDTURFDIR-UHFFFAOYSA-N 421.457 2.292 0 40 HEAB COc1ccc(SCC(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)=O)C3)cc1 10219220 PJVBOAIMWOGPKQ-UHFFFAOYSA-N 419.528 2.491 0 40 HEAB Cc1nnc(NC(=O)CSc2nc(=O)n(C[C@@H]3CCCO3)c3c2CCCC3)s1 10255523 KXTRTRMDFZTGCL-LBPRGKRZSA-N 421.548 2.192 0 40 HEAB Cc1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)cc1C 11858076 JCPBYIQRWWUBNY-UHFFFAOYSA-N 408.501 2.479 0 40 HEAB COc1ccc(-c2cc3nc([C@@H](C)NC(=O)COC[C@@H]4CCCO4)nn3cn2)cc1 12085115 UATDZQLLICPASF-PBHICJAKSA-N 411.462 2.173 0 40 HEAB Cc1cc(C)n(-c2nc3c(c(=O)n(CC(C)C)c(=O)n3C)n2Cc2ccccc2)n1 12231671 USXBXBPDHHBEJK-UHFFFAOYSA-N 406.490 2.404 0 40 HEAB CCN1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)CC1 12800129 YLBHCWHOQKGXOO-UHFFFAOYSA-N 407.580 2.305 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)O 12889479 KAHOOFXNRWPHND-XUWXXGDYSA-N 418.494 2.185 0 40 HEAB biogenic COc1cc(OC)c(NC(=O)CCn2[nH]c(=O)c3ccccc3c2=O)cc1Cl 12922511 NPJUBTJVZBRODL-UHFFFAOYSA-N 403.822 2.389 0 40 HEAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CNC(=O)c1ccccc1F 12932452 YVZMCTBVHCSNIS-UHFFFAOYSA-N 416.840 2.494 0 40 HEAB CCOc1cccc(CNCCNC(=O)c2nonc2N)c1OCc1cccs1 15356873 XPYBCQNDWXFHBO-UHFFFAOYSA-N 417.491 2.211 0 40 HEAB CSCC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1nc2ccccc2[nH]1 16645997 ZLKIJAJADMFZAK-KRWDZBQOSA-N 408.487 2.278 0 40 HEAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@H]1CCCN(C(=O)c3ccc(=O)n(C)c3)C1)N2 19128189 KYWZBHTZRVQLEJ-CWRNSKLLSA-N 405.449 2.433 0 40 HEAB CN(CC(=O)N1CCN([C@H](c2ccccc2)c2nccn2C)CC1)Cc1cccnc1 19291307 RUUQDWOTVVXRLU-HSZRJFAPSA-N 418.545 2.181 0 40 HEAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 20108356 GKRPYMGLWAVBBT-CYBMUJFWSA-N 406.460 2.067 0 40 HEAB CC/C(NCCCN(CC)CC)=C1/C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O 20266245 CHTBJXGEVZGUHL-ISLYRVAYSA-N 402.495 2.264 0 40 HEAB COC(=O)[C@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccccc1OC 20761239 BCRJAWIOWBIOSP-MAUKXSAKSA-N 418.519 2.370 0 40 HEAB biogenic CN(C)C(=O)[C@H](c1ccccc1)N1CCN([C@@H](C(=O)N(C)C)c2ccccc2)CC1 22934609 HHIPJPORNXPWDN-SZPZYZBQSA-N 408.546 2.263 0 40 HEAB CCn1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nc2ccsc2c1=O 27829017 IGLNIDFQIRURFA-UHFFFAOYSA-N 421.525 2.415 0 40 HEAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(O)nn2)sc2c1CC[C@@H](C)C2 32936168 HQWJIODHUAWAFR-SNVBAGLBSA-N 419.459 2.341 0 40 HEAB O=C(C1CC1)N1CCCc2cc([C@@H](O)CN3CCN(c4ncccn4)CC3)ccc21 36741234 PXTHWAAFYGWLML-NRFANRHFSA-N 407.518 2.021 0 40 HEAB CCOCCCNC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 40068868 TWNGQOGDLABVBF-UHFFFAOYSA-N 416.444 2.398 0 40 HEAB CC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc(OCc3nccn3C)cc1)C2=O 40119752 KMJVZLUOZJDAIM-UHFFFAOYSA-N 411.462 2.145 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccc(OCC(F)(F)F)nc2)cc1 40119867 JSBAEADCXUMXBQ-UHFFFAOYSA-N 418.397 2.034 0 40 HEAB CC(C)Cc1nnc(NC(=O)COc2coc(CN3CCSCC3)cc2=O)s1 72400701 REUFQKYZHSKSNE-UHFFFAOYSA-N 424.548 2.256 0 40 HEAB O=C(C[C@H](CN1CCN(c2ccccc2)CC1)C(=O)O)Nc1ccc2c(c1)OCO2 72405595 PMOWMHMORKFPHX-MRXNPFEDSA-N 411.458 2.267 0 40 HEAB CC[C@@H](CO)N1CCN(S(=O)(=O)C2=Cc3ccc(OC(F)F)cc3CC2)CC1 89943521 YDIYGAQKHUMUOA-INIZCTEOSA-N 416.490 2.293 0 40 HEAB O=S1(=O)c2ccccc2[C@@]2(CCN(S(=O)(=O)C3CC3)C2)N1Cc1ccccc1 96143095 JHEGIGKKODAVTM-FQEVSTJZSA-N 418.540 2.284 0 40 HEAB COCCN(C)C[C@@H]1CO[C@@]2(CCCN(C(=O)c3nn(C)c4ccccc34)C2)C1 96228490 RKVOSAMHVZNAQF-VGSWGCGISA-N 400.523 2.163 0 40 HEAB COc1cccc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@@H]2C(C)=O)c1 100936264 LQJZWAHPFFJHKO-IGDGVZSASA-N 420.490 2.284 0 40 HEAB C[C@H]1CN2c3ccccc3C[C@]3(C(=O)NC(=O)N(c4ccccc4)C3=O)[C@@H]2[C@@H](C)O1 102784274 AAXHHKHQORLYBE-YWUSGSKHSA-N 405.454 2.494 0 40 HEAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2CCCN21 103534795 OASZSDRWHDSHDS-FZONSQQESA-N 421.428 2.266 0 40 HEAB COc1ccc(N(CC(=O)NCCOc2ccccc2Cl)S(C)(=O)=O)cc1 223646613 PGUVEHZERPITNV-UHFFFAOYSA-N 412.895 2.310 0 40 HEAB CCN1CCN(C(=O)[C@H]2C[C@H]3CC[C@H]2C[C@]32NC(=O)c3ccc(OC)cc3O2)CC1 247958663 PMZKIISTLZKPTQ-VBOPQPRHSA-N 413.518 2.114 0 40 HEAB COc1cccc(O[C@@H]2C[C@@H](NC(=O)c3cccnc3C)[C@H](N3CCCC3)[C@H]2O)c1 257255768 KITSIVMHSAEIMA-CZYKHXBRSA-N 411.502 2.174 0 40 HEAB Cc1cc(C)n(-c2cc(N3CC(C(=O)Nc4cc5ccccc5oc4=O)C3)ncn2)n1 390826117 CDWFWJFJWQWPIT-UHFFFAOYSA-N 416.441 2.460 0 40 HEAB O=C(NCCN1C(=O)COc2ccccc21)c1n[nH]c2ccc(Br)cc12 1116028314 OLIQDLSWOULZKE-UHFFFAOYSA-N 415.247 2.481 0 40 HEAB COc1ccc(Br)cc1C[C@H](CO)CNc1nc(N)nc(Cl)c1N 1163305940 PHACSPNYBXXBNC-QMMMGPOBSA-N 416.707 2.329 0 40 HEAB C[C@H](Oc1ccccc1)c1nn2c([C@H]3CCCN(S(C)(=O)=O)C3)nnc2s1 1501040444 RNQNGAGLXPWSSL-STQMWFEESA-N 407.521 2.465 0 40 HEAB CO[C@@]1(C(=O)Nc2ccc(F)c(NC(=O)OC(C)(C)C)c2)CCS(=O)(=O)C1 1527254065 GFAGWBJWHRAQTK-KRWDZBQOSA-N 402.444 2.315 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCC2(CC1)CC(=O)N(Cc1ccccc1)O2 1549161158 DWOHATFVQRONGU-UHFFFAOYSA-N 405.476 2.179 0 40 HEAB CCN1C(=O)C[C@H](C(=O)N2CC[C@@H](c3cc(O)nc(O)n3)C2)[C@@H]1c1cccc(C)c1 1640599377 BIPCILGQNCCFOW-GUXCAODWSA-N 410.474 2.122 0 40 HEAB CS(=O)(=O)c1ccc(NC(=O)CCCCn2c(O)nc3ccccc3c2=O)cc1 1775966423 CRXFVZXPNSHQIV-UHFFFAOYSA-N 415.471 2.315 0 40 HEAB CC[C@@](C)(C(=O)NC1CCCC1)N(C(=O)C[C@H]1NC(=O)NC1=O)c1ccc(C)cc1 2494345 IIGCUMQYEWJQSS-VGSWGCGISA-N 414.506 2.154 0 40 HEAB NC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2I)cc1 3232834 PBMDHYTVPCFBPN-UHFFFAOYSA-N 424.194 2.186 0 40 HEAB CN(C)[C@@H](Cc1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)c1ccccc1 3355883 OKGJHENBVIRKGU-FQEVSTJZSA-N 402.516 2.063 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc1 4483311 OAFSITVQLFRLMJ-MOPGFXCFSA-N 407.430 2.244 0 40 HEAB COc1ccc(CNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)cc1 4818312 AXSMXFFDJVILJX-UHFFFAOYSA-N 419.485 2.411 0 40 HEAB COC(=O)C1=C(CSc2nnc(N)s2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 5018289 ANMSRIKARCVMKF-LLVKDONJSA-N 411.896 2.347 0 40 HEAB COCCCN1C(=O)[C@@H]2[C@H](CC(C)C)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 5345817 KYZBMKUVKDJACM-KGWSRGFLSA-N 419.909 2.143 0 40 HEAB COc1cc([C@H]2c3cc4c(cc3[C@@H]3OC(=O)[C@H]2[C@H]3CO)OCO4)cc(OC)c1OC 5353102 IXIUIXFHMVRZSY-UOWJPWOOSA-N 414.410 2.409 0 40 HEAB Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 5866287 WYDOLFPXBIDJHH-INIZCTEOSA-N 404.488 2.422 0 40 HEAB CN(CCc1ccccn1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 6142036 NQKNXAIJSQINQT-UHFFFAOYSA-N 423.922 2.071 0 40 HEAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 6847563 YNELQODXIPEEFA-QGZVFWFLSA-N 418.515 2.450 0 40 HEAB COCCn1c(S[C@@H](C)C(=O)OC)nc2ccc(Br)cc2c1=O 7136983 NFMIFATUMGHDKD-VIFPVBQESA-N 401.282 2.459 0 40 HEAB O=C(NCCSCc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 7642449 DGZHRRMMKJFUAF-UHFFFAOYSA-N 420.556 2.371 0 40 HEAB COC(=O)c1c(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)sc2c1CCC2 7780905 ACPQIQFPIFNXEM-PRWKNARSSA-N 419.503 2.463 0 40 HEAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)NCc1nc3ccccc3n1C)C2=O 8135963 YSVPLWLLVXQVMH-FPTDNZKUSA-N 411.506 2.326 0 40 HEAB O=C(NC[C@@H]1CCCO1)[C@@H](C(=O)c1ccc(Br)cc1)n1ccccc1=O 12469275 FXJXOFBLDIFFGX-DOTOQJQBSA-N 419.275 2.330 0 40 HEAB CN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1CCc2ccccc21 12762183 FZPPPLBTHMDPRO-HXUWFJFHSA-N 400.500 2.467 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1 14232371 FTAGLUMAONAUHX-UHFFFAOYSA-N 401.488 2.381 0 40 HEAB Nc1nc(COC(=O)c2ccc(-n3cncn3)cc2)nc(Nc2ccc(F)cc2)n1 14249398 OGJSZEKVDXHFDF-UHFFFAOYSA-N 406.381 2.274 0 40 HEAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1cc(-c2ccco2)on1 15554917 YVDJOBZIRHFQPE-UHFFFAOYSA-N 417.443 2.397 0 40 HEAB COc1ccc(/C=c2/sc3n(c2=O)CN(c2cccc(C(C)=O)c2)CN=3)cc1OC 17139108 OLYJQTKLJONPRY-KEBDBYFISA-N 423.494 2.013 0 40 HEAB Cc1cc(C)n(-c2nnc(SCC(=O)Nc3cccc(Br)c3)n2N)n1 18804760 BEEPWEOIDGCHCD-UHFFFAOYSA-N 422.312 2.288 0 40 HEAB COc1ccccc1C1=NO[C@@H](CC2(C(=O)N3CC[C@H](CO)C3)CCOCC2)C1 19569295 TVBTVEVDALKJBL-DLBZAZTESA-N 402.491 2.216 0 40 HEAB CCN1CCN(C(=O)[C@]2(Cc3cc(-c4ccccc4)no3)CCN(C(C)=O)C2)CC1 19703516 FBNVWHBGGKQZNZ-QHCPKHFHSA-N 410.518 2.287 0 40 HEAB COc1cc([C@@H](Nc2ccccn2)c2oc(CO)cc(=O)c2O)cc(OC)c1OC 19880807 KQELKUQXLLVFMH-GOSISDBHSA-N 414.414 2.460 0 40 HEAB COc1ccc(CCNC(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)cc1OC 20236720 UZQPGFRWYCMIMD-UHFFFAOYSA-N 420.531 2.446 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)NCCNC(=O)c3c[nH]c4ccccc34)CC2=O)cc1 20745203 UIYSRWHRWXWKRU-HNNXBMFYSA-N 420.469 2.076 0 40 HEAB O=C(CN1CCN(CC(=O)NC2CC2)CC1)Nc1c(Cl)cccc1C(F)(F)F 23253775 TXPKUHCGRGOAAF-UHFFFAOYSA-N 418.847 2.194 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCCCO3)cc1 23714456 WYPBRVWAPQJFIS-UHFFFAOYSA-N 406.460 2.116 0 40 HEAB Cc1noc([C@H](C)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)n1 27879858 YYEMLRMVDBEKMM-LBPRGKRZSA-N 414.535 2.434 0 40 HEAB O=C(c1ccc2c(=O)n3c(nc2c1)CCC3)N1CCC[C@H]1c1nnc2ccccn12 31501699 VFBMMUNSURSLGH-KRWDZBQOSA-N 400.442 2.363 0 40 HEAB COc1cccc(NC(=O)c2ccc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c1 32104993 PVVKFUNSOWBOQO-MRXNPFEDSA-N 403.460 2.256 0 40 HEAB CSCC[C@@H](C(=O)NCCCOCC(F)(F)F)N1C(=O)c2ccccc2C1=O 32809846 IOJXBITTYZMDPH-AWEZNQCLSA-N 418.437 2.490 0 40 HEAB COc1ccc(C)cc1NC(=O)Cn1cnc2c(nnn2Cc2ccccc2C)c1=O 40477219 QQOVDQOYYRRLFT-UHFFFAOYSA-N 418.457 2.300 0 40 HEAB COc1ccc(OC)c(-c2cc(C(=O)Nc3nn(C)c4c3C[C@@H](C)C(=O)N4)[nH]n2)c1 44213401 IUZGMMZGOGVPQU-SNVBAGLBSA-N 410.434 2.210 0 40 HEAB Cc1cc(Br)ccc1NC(=O)Cn1c(=O)n(C)c(=O)c2ccccc21 57525688 XQZRQNAGQSJWLW-UHFFFAOYSA-N 402.248 2.410 0 40 HEAB CCN(CC)C(=O)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3OC)C2)CC1 60215833 FBXBHVPVFGMIPS-KRWDZBQOSA-N 401.507 2.155 0 40 HEAB CCOC(=O)C1=C(CN(CC(=O)OC(C)(C)C)c2ccccc2)NC(=O)N[C@H]1C 72308531 MRCWHPIIKSFRLB-AWEZNQCLSA-N 403.479 2.353 0 40 HEAB Cc1nccn1-c1ccc(=O)n(CCNC(=O)c2csc(-c3ccccc3)n2)n1 77197024 QRWJAESDPOZZRP-UHFFFAOYSA-N 406.471 2.291 0 40 HEAB CC(C)[C@@H]1CN(CC(F)(F)F)CCN1CC(=O)Nc1ccc(S(C)(=O)=O)cc1 96002838 KOWPEXCYGYMWQV-INIZCTEOSA-N 421.485 2.233 0 40 HEAB COc1ccc(-c2nn(CCCC(=O)NCc3cccnc3)c(=O)cc2OC)cc1 96100914 DRSGOASDPIPHOC-UHFFFAOYSA-N 408.458 2.419 0 40 HEAB CN1CCCN(C(=O)c2nc(-c3cn(-c4ccccn4)cn3)n3ccccc23)CC1 96155072 SOZZEAANYJXBPT-UHFFFAOYSA-N 401.474 2.360 0 40 HEAB NC(=O)c1c(NC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)sc2c1CCCC2 102267971 ZWGUOVARLBMMMY-TXEJJXNPSA-N 403.504 2.230 0 40 HEAB CC(C)(C)OC(=O)[C@@H]1CN(CC(=O)N[C@H](c2ccccc2)c2nccs2)CCO1 106922832 ISGVVPQVCWBYNL-FUHWJXTLSA-N 417.531 2.391 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)NCCCN(C)c2ccccc2)Oc2ccccc21 218796846 LYVVROIAYBFROO-HXUWFJFHSA-N 417.531 2.246 0 40 HEAB COc1ccc(OC)c(N([C@@H](C)C(=O)N2CCc3ccccc32)S(C)(=O)=O)c1 220219096 AYLGHYHRNBQUIC-AWEZNQCLSA-N 404.488 2.448 0 40 HEAB CCc1ccc(N([C@@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)cc1 225274190 VATLLXWNQXHWOH-MAUKXSAKSA-N 418.515 2.360 0 40 HEAB Cc1n[nH]c(SCCNC(=O)Cn2ccc(=O)c3cc(Br)ccc32)n1 225919060 WIKAJAKECFBHCL-UHFFFAOYSA-N 422.308 2.099 0 40 HEAB CCC(CC)C(=O)N1CCN2[C@@H](C1)CN(S(=O)(=O)c1ccccc1)CC2(C)C 253408536 YBKJBKCKURCRAB-SFHVURJKSA-N 407.580 2.419 0 40 HEAB biogenic,in-vitro c1nscc1CN1CC[C@@]2(COCc3cnc(NCC4CCOCC4)nc32)C1 263621707 BRQUKQHGMARTRH-FQEVSTJZSA-N 401.536 2.446 0 40 HEAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)Cc1ccc(F)cc1 408620065 JPYFSTLRCHXEAV-UHFFFAOYSA-N 423.485 2.075 0 40 HEAB CC(C)[C@@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408655636 HXCQNQBSTNIFMD-KMNYTQEUSA-N 414.433 2.139 0 40 HEAB O=C(c1ccc(Cl)cc1)N1C[C@@H]2COCCN2C2(CN(Cc3cccnc3)C2)C1 604381777 NYJNYELRKAOCDV-HXUWFJFHSA-N 412.921 2.146 0 40 HEAB biogenic,in-vitro Cc1ccc(N2CCC3(CC2)Cc2ccccc2CN(CC(=O)N(C)C)C3=O)nn1 1565550694 DOGZVFVJTFWYHT-UHFFFAOYSA-N 407.518 2.045 0 40 HEAB Cc1nnc2ccc(N3C[C@H]4CN(C(=O)COc5cccc(Cl)c5)C[C@H]4C3)nn12 1888904290 FPMZJHKSHYSFKO-GASCZTMLSA-N 412.881 2.060 0 40 HEAB Cc1nnc2ccc(N3C[C@H]4CN(C(=O)COc5cccc(Cl)c5)C[C@@H]4C3)nn12 1888904291 FPMZJHKSHYSFKO-GJZGRUSLSA-N 412.881 2.060 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)cc1 937436 FNKJYXLILPEIAK-UHFFFAOYSA-N 403.338 2.143 0 40 HEAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCC[C@@H]1c1cccnc1 1088447 ISXZKHLOIVJBPV-HXUWFJFHSA-N 415.515 2.470 0 40 HEAB COc1cccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2ccccn2)c1 1362502 WGCZBFTZKGOPAP-UHFFFAOYSA-N 411.487 2.289 0 40 HEAB O=C(/C=C/c1ccc2c(c1)OCO2)NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 2091471 BKDMEXMJGFNXGE-HIFBNBFRSA-N 423.494 2.111 0 40 HEAB COc1ccc(-c2nc3s/c(=C\c4ccc(OC(C)=O)cc4)c(=O)n3n2)cc1OC 2395568 PKCAVPZXNOWIET-ZDLGFXPLSA-N 423.450 2.308 0 40 HEAB Cc1ccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(C)(=O)=O)cc1 4036172 STEZJWPYILZHRA-GOSISDBHSA-N 407.517 2.477 0 40 HEAB C=C1c2cc(OC)c(OC)cc2C[C@@H]2N1C(=O)[C@H](C)N1C(=O)c3ccccc3[C@]21O 4090258 MYDISRGNUUMTEC-RNXZCGPXSA-N 406.438 2.131 0 40 HEAB biogenic CC(C)(C)C(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 6673183 BLVKDGVSTBJERG-STQMWFEESA-N 410.517 2.105 0 40 HEAB CCN1C[C@H](CN(C)C(=O)CCN2C(=O)c3ccccc3C2=O)Oc2ccccc21 7257172 ZXZAGEQXJABWIC-INIZCTEOSA-N 407.470 2.419 0 40 HEAB COc1cc(S(=O)(=O)N(C)Cc2ccc3c(c2)OCCO3)ccc1NC(C)=O 7305508 MQBYWJFBOALEBY-UHFFFAOYSA-N 406.460 2.246 0 40 HEAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCCOc2ccccc2)c1 7989134 AFZWAXJSSUQWCE-UHFFFAOYSA-N 417.531 2.346 0 40 HEAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(O)[nH]c(=O)n(C2CCCCC2)c1=O 9330061 ZQOIJGBQXQWFPO-IBGZPJMESA-N 410.474 2.472 0 40 HEAB biogenic O=C(c1cccnc1Cl)N(CCS(=O)(=O)N1CCCC1)Cc1cccnc1 9422189 RCBNBLJIWDQLPR-UHFFFAOYSA-N 408.911 2.198 0 40 HEAB COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(F)c(C)c3)n2)cc1 9661035 HXZXZYVAJIPKRS-UHFFFAOYSA-N 417.462 2.345 0 40 HEAB COc1ccc(CCNC(=O)Cn2cnc3c([nH]c4ccccc43)c2=O)cc1OC 14001035 VCPVDBOYNFOPKC-UHFFFAOYSA-N 406.442 2.254 0 40 HEAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)NC1CCN(Cc2ccccc2)CC1 14181154 JTDDOKIHRMBKLN-UHFFFAOYSA-N 412.534 2.412 0 40 HEAB CSc1ncc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)n1-c1ccccc1 16684891 GJKFMNYQAZCCIR-UHFFFAOYSA-N 402.501 2.172 0 40 HEAB Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N2CCCC2)cn1 18962691 PEKNWEVMJSZZMX-CQSZACIVSA-N 423.564 2.336 0 40 HEAB Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)NC[C@@H]1CCCO1)CC1(CCOCC1)O2 19218655 DOXGOFGWYJNQPB-SJORKVTESA-N 402.491 2.063 0 40 HEAB NC(=O)[C@H]1CCCN(Cc2c(C3CCN(C(=O)C4CCC4)CC3)[nH]c3nccnc23)C1 19404238 FLGIFGGADWBSHC-KRWDZBQOSA-N 424.549 2.161 0 40 HEAB Cc1nn(C(C)C)cc1S(=O)(=O)Nc1ccc(CN2C(=O)NC(C)(C)C2=O)cc1 19583337 UAIYEKXFMZXVMS-UHFFFAOYSA-N 419.507 2.404 0 40 HEAB CCc1nc(-c2cncnc2[C@H]2CN(CC(=O)N(C)C3CCCCC3)CCO2)no1 19693693 HCIJSYWXCXZAPN-QGZVFWFLSA-N 414.510 2.253 0 40 HEAB CNc1nc([C@H]2CCCN2C(=O)c2cc(C3CC3)on2)nc2c1CN(C(C)=O)CC2 19710879 OMOLBGNWQQEJNW-QGZVFWFLSA-N 410.478 2.266 0 40 HEAB COc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(C)cc1)N1CCN(C)CC1 22582776 HPDSIYNVLKOPEJ-HXUWFJFHSA-N 410.518 2.047 0 40 HEAB COC[C@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 22624961 AJDKKCSFXOMLSR-QWHCGFSZSA-N 419.341 2.001 0 40 HEAB O=C(CN1CCN(Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)CC1)NC1CC1 22776757 CJSSDJHWLCQMOV-UHFFFAOYSA-N 423.542 2.048 0 40 HEAB COc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1F 22897272 SCNCHFJLNCTRQC-UHFFFAOYSA-N 424.450 2.116 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(Cc3cc(F)cc4c3OCOC4)CC2)cc1 24259356 FDJZBZRYDDUTHB-UHFFFAOYSA-N 422.478 2.207 0 40 HEAB O=C(Cn1nnc2ccccc2c1=O)/N=c1\sccn1Cc1ccccc1Cl 24342731 YMZUINDPXQQXQF-VZCXRCSSSA-N 411.874 2.484 0 40 HEAB CCS(=O)(=O)c1ncc(Br)c(C(=O)Nc2cccc(OC)c2)n1 27748573 ZEYHUPJRYGKBCJ-UHFFFAOYSA-N 400.254 2.294 0 40 HEAB CCCCn1c(SCC(=O)Nc2nc3cc4c(cc3s2)OCCO4)n[nH]c1=O 29876381 NRNMMRXVXJBMMH-UHFFFAOYSA-N 421.504 2.483 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(c3ccc4nnc(C)n4n3)C2)cc1 32102668 JJTOFHPOZWWEJV-MRXNPFEDSA-N 408.462 2.465 0 40 HEAB O=C(NC1CCN(C(=O)NCc2ccc(Cn3cncn3)cc2)CC1)c1ccccc1 32862371 UCUXZWNEMGRDDP-UHFFFAOYSA-N 418.501 2.430 0 40 HEAB CNS(=O)(=O)c1ccc(CNC(=O)c2cnn(-c3ccccn3)c2C(C)C)cc1 32914487 VLLILIBEBDKFIL-UHFFFAOYSA-N 413.503 2.229 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cnc2sc(C)c(C)n2c1=O 35373138 PGWWDGNHFAHYKQ-UHFFFAOYSA-N 417.443 2.429 0 40 HEAB CC(C)N(CCCNC(=O)c1cccc(I)c1)S(C)(=O)=O 40108579 UMBYBKYJUCBAAZ-UHFFFAOYSA-N 424.304 2.081 0 40 HEAB COc1ccc(CCNC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(c5ccccc5)C(=O)[C@@H]24)O3)cc1 42712300 GJVZWJXNHADXCC-BLRYILKCSA-N 404.466 2.341 0 40 HEAB CN(C)[C@@H](CNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)c1ccccc1Cl 56111212 BJCVOHZBFLSVMO-INIZCTEOSA-N 409.895 2.366 0 40 HEAB CCC(C)(C)n1nnnc1[C@@H](c1cccc(OC)c1OC)N1CCC(C(N)=O)CC1 57669966 DDBFTIRVAYGXDD-QGZVFWFLSA-N 416.526 2.122 0 40 HEAB COc1ccc(CNC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 64988554 FDMCHZYDLCIYBM-LJQANCHMSA-N 404.488 2.237 0 40 HEAB CN1CCCN(S(=O)(=O)c2cccc(NC(=O)NCc3cccc(F)c3)c2)CC1 72254797 FZSVRWXAWXTUHH-UHFFFAOYSA-N 420.510 2.474 0 40 HEAB Cn1nc(C(=O)N2CCC[C@H]2c2nc(N)ncc2-c2ccc(Cl)cc2)ccc1=O 72354889 URFQNUMIXUXXLR-INIZCTEOSA-N 410.865 2.450 0 40 HEAB O=C([C@@H]1CCCO1)N1CCN(CCC(=O)N2CCC[C@@H]2Cc2cccc(F)c2)CC1 89775043 OBEAFSWUUZUGKS-RTWAWAEBSA-N 417.525 2.073 0 40 HEAB CN1C(=O)C[C@H](NC(=O)c2ccc(S(C)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1 95454075 UJPWWQGTKWWKAF-WMZOPIPTSA-N 406.891 2.445 0 40 HEAB COCCN1CC2(CCN(c3cccnc3)CC2)COc2ccccc2S1(=O)=O 96263526 IJUZXCANWHDMNM-UHFFFAOYSA-N 417.531 2.398 0 40 HEAB COc1ccccc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 101416155 SWZGJZOFSOIGSX-DLBZAZTESA-N 413.821 2.281 0 40 HEAB Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)C2)cnn1C 101589294 MZEOJVDDSJQPHY-IASZTOCISA-N 408.568 2.070 0 40 HEAB Cc1cccc(C)c1NC(=O)CNC(=O)COC(=O)C1C[C@@H]2CCC[C@@H](C1)C2=O 101814396 ZLKFAZGYOSOKPM-HOTGVXAUSA-N 400.475 2.297 0 40 HEAB NC[C@@]1(C(=O)O)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 218216162 PKBGMVABKUNIEG-HLLBOEOZSA-N 410.289 2.419 0 40 HEAB COc1ccc([C@H](C)NC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)cc1 219445280 UYMLHUOIENUCSJ-AWEZNQCLSA-N 402.472 2.497 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCOc2cc(C)ccc2C)cc1 224049728 KUSBJFZVTVTJCR-UHFFFAOYSA-N 406.504 2.128 0 40 HEAB COc1ccccc1CNC(=O)C(=O)NC[C@@](O)(c1ccsc1)c1cccs1 244909673 AQNBRVKKPKLNAL-HXUWFJFHSA-N 416.524 2.487 0 40 HEAB CC[C@]1(C(=O)OC)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 245230332 PMBKQMSRWLMIHT-XWQURZDVSA-N 408.454 2.473 0 40 HEAB Cc1nc(-c2nccn2C)cc([C@H]2CCCCN2C2CCN(S(C)(=O)=O)CC2)n1 257202013 AKCUDBYSPHVQTP-LJQANCHMSA-N 418.567 2.137 0 40 HEAB CN(C)CCOc1ccc(C(=O)N(C)[C@@H]2CCCC[C@@H](n3ccnc3)[C@@H]2O)cc1 257203756 ARMWWMYJAXVPRJ-NJDAHSKKSA-N 400.523 2.440 0 40 HEAB Cn1ccc(C(=O)N2CCC[C@@]3(C/C=C/Cc4ccccc4OCC(=O)NC3)C2)n1 257324889 WQQCHHYERLRZGP-NVIZVJJSSA-N 408.502 2.340 0 40 HEAB COc1ncccc1CN1C[C@H]2Cc3nnc(C(=O)Nc4cccc(F)c4)n3C[C@H]2C1 306134117 NDVMTIMHTZSRTC-HZPDHXFCSA-N 422.464 2.377 0 40 HEAB COC(=O)c1ccccc1NC(=O)CN1C(=O)C(=O)c2cc(Br)ccc21 409370787 DXEDQUJTFHOTEJ-UHFFFAOYSA-N 417.215 2.404 0 40 HEAB NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CN(C(=O)Cc2ccccc2)CCO1 585284754 IMGDDCVMRWNYLX-NRFANRHFSA-N 402.878 2.435 0 40 HEAB Cc1nccc(CN2C[C@@H]3OCCCCc4ccccc4OCC(=O)N(C)[C@H]3C2)n1 2037980862 KLHLFMRTZBNLMM-UNMCSNQZSA-N 410.518 2.228 0 40 HEAB CCOc1c(Br)cc([C@H]2C(C(=O)OC)=C(C)Nc3nnnn32)cc1OC 959414 NLRIYBZEPZMGKK-ZDUSSCGKSA-N 424.255 2.305 0 40 HEAB CCCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12 2126011 BXPINNBJLNOEOY-HNNXBMFYSA-N 419.430 2.257 0 40 HEAB biogenic O=C(CSc1ccccn1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 4835305 PSJNHSPUQZHSEN-UHFFFAOYSA-N 411.936 2.360 0 40 HEAB O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(F)c(F)c1 4903860 SBSBFRNDSYJKGA-UHFFFAOYSA-N 411.430 2.036 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(F)cc3)CC2=O)c(OC)c1 5535555 AHWNPELEYXCDFV-ZDUSSCGKSA-N 416.405 2.378 0 40 HEAB C[C@H](OC(=O)[C@@H]1CCCN1C(=O)c1cccs1)C(=O)NC(=O)NC1CCCCC1 6778071 ZUBYUSWFFNNLIS-ZFWWWQNUSA-N 421.519 2.443 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(C(=O)OCN2C(=O)c3ccccc3C2=O)c1 7985888 HUXGQPLTAWVBCQ-UHFFFAOYSA-N 416.455 2.128 0 40 HEAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(CO)c3)cc2)C[C@@H](C)O1 8166045 AFTDOUNXCFUCNN-HUUCEWRRSA-N 404.488 2.229 0 40 HEAB O=C(Cn1c(=O)n(S(=O)(=O)c2ccccc2)c2ccccc21)N1CCCCCC1 8295447 RWUSVWLJWUDPEO-UHFFFAOYSA-N 413.499 2.443 0 40 HEAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2F)cc1 8405182 IQVQPYVLDWYOAO-UHFFFAOYSA-N 404.402 2.471 0 40 HEAB CN(C)S(=O)(=O)c1cccc(C(=O)NCc2ccc(CN3CCCC3)cc2)c1 8406346 VWPLWSAXGKWJNO-UHFFFAOYSA-N 401.532 2.463 0 40 HEAB O=C1N=C(O)[C@]2(Cc3ccccc3N3CCOC[C@@H]32)C(=O)N1c1ccc2c(c1)OCO2 8695444 VBSJTKKSKXYAHT-XMSQKQJNSA-N 421.409 2.286 0 40 HEAB COC(=O)C1=C(C)N(C(C)C)C(=O)[C@@]1(NC(=O)c1cccc(OC)c1)C(F)(F)F 9135139 VMOTWTDGHSWMAU-GOSISDBHSA-N 414.380 2.424 0 40 HEAB O=C(O)CCC(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@]12C(=O)Nc1ccccc12 9340967 WXWUGXAXWHZACW-NRFANRHFSA-N 407.382 2.064 0 40 HEAB COc1ccc(CN2C(=O)N[C@@H](CCC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 9419945 GXXXILTZYFFCSP-INIZCTEOSA-N 411.414 2.263 0 40 HEAB Cc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@@H]32)cc1F 9675175 IOYFDTFIIJHGHW-IAGOWNOFSA-N 417.347 2.344 0 40 HEAB CCOC(=O)[C@@H]1CCCN(C(=O)CCCSc2ccc(NC(=O)C3CC3)nn2)C1 11793779 PBUNDSZZDFYLNO-OAHLLOKOSA-N 420.535 2.499 0 40 HEAB C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)NCCC3=CCCCC3)cc2)C1=O 11904850 BJKLXHPAEWMLJR-CQSZACIVSA-N 412.533 2.168 0 40 HEAB O=C(c1cc2c([nH]1)CCCC2)N1CCC([C@H]2Nc3ccccc3S(=O)(=O)N2)CC1 12089431 AEQWTXBEXGFXHZ-FQEVSTJZSA-N 414.531 2.476 0 40 HEAB Cc1nc(-c2ccccc2)c(CC(=O)N(CCN(C)C)[C@@H]2CCS(=O)(=O)C2)s1 12360903 FKYNBVHKELBJPO-QGZVFWFLSA-N 421.588 2.238 0 40 HEAB O=C(COC[C@@H]1CCCCO1)N1CCC[C@H](c2cc(C(F)F)n3ncnc3n2)C1 12407020 YPPNKVMJIQSZFH-KBPBESRZSA-N 409.437 2.354 0 40 HEAB O=C(NCCc1ccccc1F)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12764622 OKVMWRHMAZCBAC-UHFFFAOYSA-N 409.458 2.223 0 40 HEAB O=C(CCn1cnc2sccc2c1=O)N[C@@H](CN1CCOCC1)c1ccccc1 12824413 HQXNFJSJQDCESM-SFHVURJKSA-N 412.515 2.038 0 40 HEAB CCOCCCNC(=O)COc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 13584813 ACXWSFYXHODWCW-UHFFFAOYSA-N 406.504 2.433 0 40 HEAB NS(=O)(=O)c1ccc(CCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 15600140 BNUGNYZVBBSGQT-SFHVURJKSA-N 416.499 2.402 0 40 HEAB Cc1cccc(C)c1NC(=O)C[S@@](=O)CC(=O)N1CCN(c2ccccc2)CC1 15935843 FVKYOLLQJWITEP-LJAQVGFWSA-N 413.543 2.339 0 40 HEAB Cn1c(N2CCN(CCN3CCCCC3)CC2)nc2sc3c(c2c1=O)CCC3 20648188 RDXNZZZGBRONLP-UHFFFAOYSA-N 401.580 2.092 0 40 HEAB CCc1nc2sc([C@@H](c3ccccc3F)N3CCN(C(C)=O)CC3)c(O)n2n1 22855108 OVCXRCVCKVAVKJ-MRXNPFEDSA-N 403.483 2.451 0 40 HEAB C[C@H](NC(=O)COC(=O)CN(C)c1ncccn1)c1ccc(Br)cc1 23199541 DIGNGQJKESQCCT-LBPRGKRZSA-N 407.268 2.096 0 40 HEAB O=C(c1ccc(Cl)c(N2CCCC2=O)c1)N1CCN(CCN2CCCC2)CC1 23257336 RPZAKXJKXQXFAK-UHFFFAOYSA-N 404.942 2.320 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)N2CCC(NC(=O)c3ccc(F)cc3)CC2)c1 28052508 FYXNUHDSESBBBK-UHFFFAOYSA-N 420.462 2.195 0 40 HEAB COc1ccccc1CNC(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 31038025 PSZUXDGWVVYBJJ-UHFFFAOYSA-N 409.533 2.409 0 40 HEAB O=C(COC(=O)[C@@H]1CCCN(C(=O)N2CCCC2)C1)Nc1cccc2nsnc12 32922228 GGOPSSHEWLFFKR-CYBMUJFWSA-N 417.491 2.101 0 40 HEAB COc1ccc(S(=O)(=O)NCCNc2cc(N3CCCC3)nc(C)n2)c(C)c1C 38488309 ZRSKAXDMMAVMKF-UHFFFAOYSA-N 419.551 2.401 0 40 HEAB Cc1ccc(OC[C@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 44852999 NHVLVKMQQYGWDC-JXFKEZNVSA-N 418.515 2.414 0 40 HEAB CCOC(=O)C1CCN(C(=O)COC(=O)c2cccnc2Oc2cccnc2)CC1 58173236 HDKZEZKUZWXOBZ-UHFFFAOYSA-N 413.430 2.227 0 40 HEAB O=C(NC[C@@H]([C@H]1CCOC1)N1CCOCC1)Nc1cccc(Oc2ncccn2)c1 58268960 MUGYXGNEGAYLQW-LPHOPBHVSA-N 413.478 2.128 0 40 HEAB CS(=O)(=O)Nc1ccc2nc(SCC(=O)NC[C@@H]3CCCO3)sc2c1 59489656 KRXYHOGTXMQZNT-NSHDSACASA-N 401.535 2.055 0 40 HEAB Cc1nc2c(c(C)c1CNC(=O)c1ccccc1OC[C@H]1CCCO1)c(=O)[nH]n2C 72309928 NDLRHVWHQDQPBD-OAHLLOKOSA-N 410.474 2.366 0 40 HEAB Cc1nc(C)n(CCC(=O)Nc2ccc([C@H]3NC(=O)c4cccnc4N3C)cc2)n1 72347419 WONONCZYZWHZBR-IBGZPJMESA-N 405.462 2.197 0 40 HEAB COc1ccc(C2(CNC(=O)[C@H](C)n3nnc4ccccc4c3=O)CCOCC2)cc1 72405241 FFKDVXBVGYZTEO-INIZCTEOSA-N 422.485 2.226 0 40 HEAB COc1cc([C@H]2c3cc4c(cc3O[C@H](NCCO)[C@H]2C)OCO4)cc(OC)c1O 73330544 PLYMCEKNTUNNOM-MPZARTNMSA-N 403.431 2.207 0 40 HEAB CC(C)n1ncc2cc(S(=O)(=O)N3CSC[C@H]3C(=O)N(C)C3CC3)ccc21 79111060 CKKUAMBMUBRHJZ-KRWDZBQOSA-N 408.549 2.302 0 40 HEAB CS(=O)(=O)c1ccc(S(=O)(=O)N[C@@H](c2ccc3c(c2)OCCO3)C2CC2)cc1 83989683 GEHFCPQBXYCSIF-LJQANCHMSA-N 423.512 2.291 0 40 HEAB O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)C1 84549716 OLOLNZDHDFGCML-NEWSRXKRSA-N 411.502 2.429 0 40 HEAB CC(C)CC(=O)N1CC[C@H]2N(S(C)(=O)=O)CC[C@@]2(C(=O)Nc2ccccc2)CC1 96145251 ANRSNRUQOPGVGP-NQIIRXRSSA-N 421.563 2.314 0 40 HEAB Cn1cc(-c2ccc3cc(C(=O)NCCN4CCOCC4)c(-c4cocn4)n3c2)cn1 96155532 WNVWTGGFAFRRSH-UHFFFAOYSA-N 420.473 2.057 0 40 HEAB C[C@H]1CN(C(=O)c2ccc3ccc(N4CCN(c5ncccn5)CC4)n3c2)C[C@@H](C)O1 96156107 GBIZKTFKMLMJQT-HDICACEKSA-N 420.517 2.305 0 40 HEAB O=C1[C@H]2[C@H](C(=O)N1c1cccc(Cn3cc(Br)cn3)c1)[C@H]1CC[C@H]2O1 102630072 JGCZEPGZXAWPFL-KLHDSHLOSA-N 402.248 2.361 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(CCc3ccccc3)C[C@@]23C=C[C@H]1O3 102898560 IVKMPXCBBGKRGU-QUFILJBYSA-N 418.449 2.379 0 40 HEAB CN(CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1)[C@H]1CCS(=O)(=O)C1 103340429 ULQUAWPWVZLHNS-HKUYNNGSSA-N 400.500 2.272 0 40 HEAB CCOC(=O)C(Cc1ccc(CC(C(=O)OCC)C(=O)OCC)cc1)C(=O)OCC 115830099 IVNOYSFPIGXOES-UHFFFAOYSA-N 422.474 2.256 0 40 HEAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCCO)cc1 222995624 MZCBOAOTBDAKRV-HNNXBMFYSA-N 404.894 2.417 0 40 HEAB COC(=O)c1cc(S(=O)(=O)NCc2ccccc2CN2CCCC2=O)ccc1C 223859324 ULEKPBHHQBKFKA-UHFFFAOYSA-N 416.499 2.383 0 40 HEAB CN(C)S(=O)(=O)N(CC(=O)NCCOc1ccc(Cl)cc1)c1ccccc1 223935915 LYKDMZSMBWUPMZ-UHFFFAOYSA-N 411.911 2.148 0 40 HEAB CC(C)C(=O)N[C@H]1CCN(C(=O)c2ccc3[nH]c(C(F)(F)F)nc3c2)CC[C@@H]1O 257254646 KECBEGSFLMRPBH-ZFWWWQNUSA-N 412.412 2.319 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)COc2ccccc2C)cc1 260743502 JHCLCCOVBBTEPN-MRXNPFEDSA-N 406.504 2.208 0 40 HEAB CC(=O)N1CC[C@]2(C1)CN(Cc1csc(C)n1)S(=O)(=O)c1ccccc1O2 306134239 NGVGXAAZSIHPIM-SFHVURJKSA-N 407.517 2.026 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2C1 408736046 CDBHVXVPXWBIQW-ODLFYWEKSA-N 408.479 2.371 0 40 HEAB NC(=O)CSc1nc2ccc(NC(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)cc2s1 408750427 MSZGXBNCBGKNKX-PVFTVIPPSA-N 403.485 2.335 0 40 HEAB C[C@@H]1c2nc(CC(=O)NCc3ccco3)cn2CCN1C(=O)[C@H]1Cc2ccccc2O1 585098689 XEJMJXCYALCGLO-FOIQADDNSA-N 420.469 2.242 0 40 HEAB NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CN(C(=O)C[C@@H]2CCCCO2)CCO1 585283223 CMTUEVFFVJPAAF-PXNSSMCTSA-N 410.898 2.151 0 40 HEAB O=C(CNC(=O)NCc1ccco1)N[C@H]1CCN(c2ccc(C(F)(F)F)cc2)C1=O 603703320 GNBXKCVRPCGCKX-HNNXBMFYSA-N 424.379 2.019 0 40 HEAB CCn1nc(C)c(C(=O)N2CCC[C@@]2(COC(C)=O)CC(=O)N2CCCC2)c1C 643587050 QOZCVYFXEKBULZ-NRFANRHFSA-N 404.511 2.070 0 40 HEAB CC(C)(C)OC(=O)NCC[C@H]1CCN(C(=O)CNC(=O)NCc2ccc(F)cc2)C1 1598528372 NWHMFJYVHNFEOI-INIZCTEOSA-N 422.501 2.388 0 40 HEAB C[C@H](NCc1ccccc1CN1CCC[C@H]1CO)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 1615058907 SGRBSBFVFYZVFL-KXBFYZLASA-N 408.502 2.024 0 40 HEAB COc1ccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)C[C@@H]2C)cn1 2086992649 KNLJTRBMZHSDNB-LBPRGKRZSA-N 407.400 2.257 0 40 HEAB Cc1ccc(Cl)cc1N1CCN(C(=O)CNS(=O)(=O)c2ccccc2)CC1 663870 FJNDRKXDMDYBFR-UHFFFAOYSA-N 407.923 2.276 0 40 HEAB O=C(O)CN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O 2068307 KYRBALUEXUYLGH-ZEVUXNIQSA-N 412.239 2.470 0 40 HEAB COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCCCC3)C2)cc1 2701950 AXYAAVJFNDSVIM-HNNXBMFYSA-N 409.508 2.278 0 40 HEAB O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1cnn(COc2ccc(Br)cc2)c1 2730908 GVJCZPYNNCJCNC-GEEKYZPCSA-N 418.247 2.349 0 40 HEAB Cc1ccc2c(COC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)cc(=O)oc2c1C 3433763 SOWJOQQKMQIJGK-UHFFFAOYSA-N 406.394 2.156 0 40 HEAB CS(=O)(=O)Nc1cccc(C2=NN(S(C)(=O)=O)[C@@H](c3ccc(F)cc3)C2)c1 4036210 UUPCNHZIOWTOTA-QGZVFWFLSA-N 411.480 2.308 0 40 HEAB CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)C1CCCC1 4161219 ABMZQPNTMSXCHC-AWEZNQCLSA-N 421.567 2.437 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3ccccc3)C2)cc1 4568591 AMPNJLWPFKEDJV-SFHVURJKSA-N 402.516 2.455 0 40 HEAB COc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(C)c(C)c4)c3n2)c1O 5143571 HLCHCLOQWTUZAR-UHFFFAOYSA-N 405.414 2.206 0 40 HEAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCNC1=O 6590378 SKZDKNJRVHKOAG-UHFFFAOYSA-N 407.879 2.083 0 40 HEAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1 6664096 AMZALQQXXARLIH-INIZCTEOSA-N 415.471 2.493 0 40 HEAB CCOC(=O)CNC(=O)CSc1cn(CC(=O)N(CC)CC)c2ccccc12 6867066 MRKPJJBMUIRHMH-UHFFFAOYSA-N 405.520 2.281 0 40 HEAB O=c1[nH]c2ccc(S(=O)(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2[nH]1 7686964 YTIZDELUWGXYCH-INIZCTEOSA-N 401.444 2.153 0 40 HEAB Cc1ccc(-c2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)o2)cc1C 8395798 OYTJRYAFZUHRPA-UHFFFAOYSA-N 413.459 2.096 0 40 HEAB COC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)cc1 10008984 CWGDVTILXPCYGN-UHFFFAOYSA-N 406.460 2.421 0 40 HEAB Cn1c(SCC(=O)NCCc2ccc3c(c2)OCCO3)nnc1C(F)(F)F 11676518 QSKTWOBSMPJNOY-UHFFFAOYSA-N 402.398 2.056 0 40 HEAB CCOc1cc(N2CCN(S(=O)(=O)c3ccc(OC)c(C)c3)CC2)nc(C)n1 12224630 HDHXYVLFGPBFOB-UHFFFAOYSA-N 406.508 2.012 0 40 HEAB CCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(C)c(NS(C)(=O)=O)c2)c1 12525863 ZAPCAXQTRHPMMA-UHFFFAOYSA-N 412.489 2.118 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCCc1cccs1)n2C 12601982 XGQXCZPDYQHDQM-UHFFFAOYSA-N 420.560 2.177 0 40 HEAB Cc1c(C(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)n(C)c2ccc(Cl)cc12 19660867 PYHPNYSNKGBXPE-UHFFFAOYSA-N 424.954 2.239 0 40 HEAB Cc1cc(C(=O)Nc2cccc(CN3CCC(C)CC3)c2)c2c(=O)[nH]c(=O)n(C)c2n1 19716348 YXKYPYULWIJZMO-UHFFFAOYSA-N 421.501 2.414 0 40 HEAB COc1cc(OC)cc(C(=O)NCCc2ccc(S(=O)(=O)NC(C)C)cc2)c1 22226861 UVUOEOLZVIDMPD-UHFFFAOYSA-N 406.504 2.363 0 40 HEAB O=C(CN1CCN(C(=O)c2cc3ccccc3cc2NC(=O)C2CC2)CC1)NC1CC1 22695241 IPZWZKCVIVVDRN-UHFFFAOYSA-N 420.513 2.225 0 40 HEAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)[C@H]2CCCN(C(=O)C(C)C)C2)cc1 22895291 UNZJLNPAIGLYEY-IBGZPJMESA-N 423.579 2.025 0 40 HEAB O=C(Cc1csc(-c2ccco2)n1)N1CCN(c2nnnn2-c2ccccc2)CC1 24779255 FNGSORZJWPYWJL-UHFFFAOYSA-N 421.486 2.270 0 40 HEAB CS(=O)(=O)Nc1ccccc1NC(=O)CCC(=O)c1ccc2c(c1)OCCO2 24884302 UVUSOUNHKUCCPP-UHFFFAOYSA-N 404.444 2.431 0 40 HEAB COc1cc([C@@H]2NC(=O)N[C@](O)(c3cccs3)[C@@H]2C(=O)C(F)(F)F)ccc1O 27754399 YVLUXFJDSHWBQV-XEZPLFJOSA-N 416.377 2.409 0 40 HEAB COC(=O)c1cccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c1 30946580 QVKCLLQEZMXYIY-QGZVFWFLSA-N 404.444 2.029 0 40 HEAB COc1cc2ncn(CCC(=O)Nc3ccc(NC(C)=O)cc3)c(=O)c2cc1OC 32101643 BFVKIAHRQGBVMG-UHFFFAOYSA-N 410.430 2.401 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3coc(Br)c3)CC2)C1 32779922 ZHHCDOTZSIZGHM-OKILXGFUSA-N 412.328 2.304 0 40 HEAB O=C(CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)N1CCc2[nH]c3ccc(F)cc3c2C1 34262846 CQWNDXGVDUSZRS-JKSUJKDBSA-N 420.488 2.473 0 40 HEAB biogenic COc1cc(OC)c(C2=CCN(CCN3C(=O)NC(C)(C)C3=O)CC2)c(OC)c1 40071621 VYHFRQGVWCSEHC-UHFFFAOYSA-N 403.479 2.132 0 40 HEAB O=C1CCN(C(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)C2=NCCN12 58341037 ITOXBXCNIKIONR-UHFFFAOYSA-N 410.434 2.179 0 40 HEAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)NCCOc1cccc2ccccc12 59581482 AXARWHDZOYWEFY-UHFFFAOYSA-N 423.494 2.464 0 40 HEAB O=C(CCS(=O)(=O)c1ccccc1)NC[C@@](O)(c1ccccc1)C(F)(F)F 70762461 ULLGAPSWKAETFN-QGZVFWFLSA-N 401.406 2.417 0 40 HEAB Cn1nc(C(=O)N2CCC[C@@H]2c2nc(N)ncc2-c2ccc(Cl)cc2)ccc1=O 72354888 URFQNUMIXUXXLR-MRXNPFEDSA-N 410.865 2.450 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C)cc3F)CC2)cc1 89638996 LAMDLOYDJMPJOX-UHFFFAOYSA-N 405.495 2.388 0 40 HEAB CN1CCc2cc([C@@H](O)CNC(=O)C(=O)Nc3cccc(C(F)(F)F)c3)ccc21 96362999 JCLGEDOTUVMGPO-KRWDZBQOSA-N 407.392 2.486 0 40 HEAB C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C 114818950 QNFBUHZOXLSHBK-SZMVWBNQSA-N 404.507 2.383 0 40 HEAB in-vitro COc1ccc(S(=O)(=O)N(C)CC(=O)NCCCc2ccc(F)cc2)cc1OC 223764835 DIUDTLUDWJAAHQ-UHFFFAOYSA-N 424.494 2.212 0 40 HEAB CCc1cccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O)[C@@H]2NC(C)=O)c1 245241339 AOXLQHNMFWGYAA-LLFXUEIYSA-N 413.470 2.333 0 40 HEAB COc1ccc(NC(C)=O)c(NC(=O)CN2CCN(C(C)=O)[C@@H](c3ccccc3)C2)c1 257257382 KPJQWXCKVXNUQF-JOCHJYFZSA-N 424.501 2.498 0 40 HEAB COc1ccccc1CN1CCN(c2nccn3c(-c4cnn(C)c4)cnc23)CC1 306125800 DCSOBRARCKXJBI-UHFFFAOYSA-N 403.490 2.461 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1C(=O)N1CCOCC1 408622178 MTRAHKHNGJKAPC-UHFFFAOYSA-N 400.500 2.214 0 40 HEAB O=c1c2nnn(-c3ccccc3)c2ncn1Cc1cn(-c2ccc(F)c(Cl)c2)nn1 541173727 XKJKVYXMNDDRJJ-UHFFFAOYSA-N 422.811 2.399 0 40 HEAB Cn1cc(C(=O)N2C[C@H]3OC[C@H](CNC(=O)c4ccncc4)[C@H]3C2)c2ccccc21 575403859 KBECWQCQRRVTHV-YRISNDGFSA-N 404.470 2.090 0 40 HEAB CC1=C[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C(=O)[C@H]2O[C@H]2[C@H](O)[C@H](O)CC1 585660719 MJNAZPNWAXZOTC-LBKXZGGNSA-N 417.546 2.144 0 40 HEAB biogenic,in-vitro Cc1noc(C(C)(C)NC(=O)[C@H]2CCC[C@H](C(=O)NC(C)(C)c3nc(C)no3)C2)n1 671907739 PBRIVGRAMVKPSQ-KBPBESRZSA-N 418.498 2.279 0 40 HEAB O=C(CN1C(=O)CCC1=O)Nc1cscc1S(=O)(=O)c1ccc(Cl)cc1 2037845463 DQKQKBFGITUPDX-UHFFFAOYSA-N 412.876 2.322 0 40 HEAB COc1ncc(CN2CCO[C@@]3(CO[C@@H](C(=O)NCc4ccccc4)C3)C2)cc1C 2056226587 VPBAFBVNLQCDLU-NFBKMPQASA-N 411.502 2.075 0 40 HEAB NC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)cc1 983563 PSEWEINIYVYJAH-UHFFFAOYSA-N 417.487 2.024 0 40 HEAB COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)n1 1096787 VMROZYDRAGOKFI-UHFFFAOYSA-N 406.342 2.023 0 40 HEAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccc(Cl)cn1 2630129 REDKHKTYJYPIHG-UHFFFAOYSA-N 423.878 2.315 0 40 HEAB CC(=O)Nc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1 2653046 APUGSUCCRWKROZ-UHFFFAOYSA-N 421.450 2.057 0 40 HEAB O=C(CSCC(=O)N1CCOCC1)Nc1nc(-c2ccc3c(c2)OCO3)cs1 2723403 VXFAFYCHQLHPSS-UHFFFAOYSA-N 421.500 2.069 0 40 HEAB O=C(N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)c1c[nH]c2ccccc12 4497620 GLPUNMYOPWBHOJ-ZDUSSCGKSA-N 405.410 2.044 0 40 HEAB COC(=O)c1sccc1NC(=S)N1CCC(C(N)=O)(N2CCCCC2)CC1 4878167 GAQMUAFNBKQYQD-UHFFFAOYSA-N 410.565 2.037 0 40 HEAB COc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc4c(c3)OCO4)n2)cc1OC 5388654 UECRRYLFMNGHRB-UHFFFAOYSA-N 409.398 2.295 0 40 HEAB CCOc1ccccc1NC(=O)Cn1cnc2c(nnn2-c2cccc(OC)c2)c1=O 6530439 HTPNMLDHJCFPCD-UHFFFAOYSA-N 420.429 2.023 0 40 HEAB C[C@H](NC(=O)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N12)C(=O)NCCc1ccccc1 6660222 GTGPQTNBTIYOKZ-VELBRHGASA-N 409.511 2.120 0 40 HEAB O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 6946995 IECYVJKBLDCFDR-UHFFFAOYSA-N 401.463 2.383 0 40 HEAB CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)n1 7419956 RHBPCQRENZQXED-HNNXBMFYSA-N 420.473 2.126 0 40 HEAB O=C(CNS(=O)(=O)c1cccc(Br)c1)NCc1ccccc1F 7754213 ALJMALZNIPBFEN-UHFFFAOYSA-N 401.257 2.183 0 40 HEAB CCOc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)O)cc3)C2)cc1 8732575 VAYOVWYGMRZBAN-INIZCTEOSA-N 412.442 2.218 0 40 HEAB Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(F)c(F)c1 9594198 QONGDIAFGPUZDW-UHFFFAOYSA-N 407.402 2.347 0 40 HEAB CCOc1ccc(CNS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)cc1OC 9606099 CIVYFGPTXZJWQC-UHFFFAOYSA-N 423.516 2.259 0 40 HEAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)NC(C)C)c1 10008979 UYCGWQIGTVNZIN-UHFFFAOYSA-N 406.460 2.421 0 40 HEAB CCOCCCNC(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10326122 WZHSVLBQJPDZEN-UHFFFAOYSA-N 406.932 2.438 0 40 HEAB Cc1nc2cc(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)ccc2n1CCO 12147674 XZDJEGUWTQXTEP-UHFFFAOYSA-N 414.487 2.265 0 40 HEAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1 13013145 NQBLCUQIGVIPJN-OAHLLOKOSA-N 412.471 2.374 0 40 HEAB CCn1c(O)c(C(=O)NNS(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccccc21 13108317 BNNXTIDUMYUMKY-UHFFFAOYSA-N 421.862 2.004 0 40 HEAB CCc1nn2c(C)c(C(=O)N3CCN(C)CC3)nnc2c1-c1ccc(OC)c(OC)c1 13639287 GYZZOTJRUXRJPK-UHFFFAOYSA-N 424.505 2.067 0 40 HEAB Cc1cccc(NC(=O)CN2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)c1C 15047734 RGGMNVPSLLTEHW-OAQYLSRUSA-N 409.486 2.368 0 40 HEAB O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)[C@H]1CCC(=O)N1C(=O)[C@H]1CCCN1 15108598 TYIUACDVEQXMMP-HZPDHXFCSA-N 413.474 2.326 0 40 HEAB COc1c(C)cnc2c1c(=O)n(CC(=O)Nc1cccc(C(F)(F)F)c1)c(=O)n2C 15880287 VHSZIXORFSDIOD-UHFFFAOYSA-N 422.363 2.070 0 40 HEAB Cc1cc2nc([C@H](O)[C@H](O)[C@H](O)[C@H](O)c3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C 18165166 YFQSCBVWSATFFE-FGYAAKKASA-N 410.474 2.162 0 40 HEAB C[C@H](CC(=O)N1CCC[C@H](c2ncc(Cl)cc2S(C)(=O)=O)C1)n1cncn1 19455168 YGENIHNMZAWCDB-OLZOCXBDSA-N 411.915 2.087 0 40 HEAB Cc1n[nH]c(C)c1CCC(=O)N1CCC(c2cc3nc(N(C)C)ncc3c(=O)[nH]2)CC1 19578877 BXHMLCJHAFIIOT-UHFFFAOYSA-N 423.521 2.063 0 40 HEAB Cc1ncccc1C(=O)N1C[C@H](C(=O)N(C)C)[C@@H](c2ccnc(N3CCCCC3)n2)C1 19582939 CJLPBGAOWCDYAS-OALUTQOASA-N 422.533 2.114 0 40 HEAB COC(=O)c1ccc(NC(=O)c2nc(-n3cnnc3)ccc2Br)cc1 21721183 LMCVAZZRPYQLTD-UHFFFAOYSA-N 402.208 2.464 0 40 HEAB COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(C)cc2)N2CCN(C)CC2)cc1 22582651 SRHZQUAOJNAUQZ-OAQYLSRUSA-N 410.518 2.047 0 40 HEAB COc1ccc(-c2nn3c(SCC(=O)Nc4nccs4)nnc3nc2O)cc1 22720621 MMUQMNWEGTXBPC-UHFFFAOYSA-N 415.460 2.088 0 40 HEAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)cc12 24602111 ZVHIGSGTEQXGEI-OAHLLOKOSA-N 424.592 2.007 0 40 HEAB COc1cccc(-n2c(=O)c3ccccc3n3c(SC[C@@H]4CNC(=O)O4)nnc23)c1 24752889 FUXPFPZXLPITQA-AWEZNQCLSA-N 423.454 2.243 0 40 HEAB COc1ccc2c(c1)CCCN2C(=O)CCCNC1=NS(=O)(=O)c2ccccc21 27064297 YRPNOPLPAFNSIO-UHFFFAOYSA-N 413.499 2.493 0 40 HEAB COc1cc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)ccc1I 27530681 PJUBLJFYWNFKJR-AOOOYVTPSA-N 411.261 2.098 0 40 HEAB CC(=O)c1cccc(NC(=O)c2cccc(NC(=O)N[C@H]3CCS(=O)(=O)C3)c2)c1 32074690 KCNVAKJGCIROHQ-SFHVURJKSA-N 415.471 2.450 0 40 HEAB C[C@H]1C[C@@H](OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C(=O)O1 32736157 CLSUNONXPIIRTD-SCLBCKFNSA-N 401.440 2.299 0 40 HEAB CN(Cc1ccccc1N1CCOCC1)C(=O)NC1CCN(C(=O)C2CC2)CC1 32803014 GZPXLWQCLRNLOA-UHFFFAOYSA-N 400.523 2.066 0 40 HEAB O=C1NC2(CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)N=C1c1ccc(F)cc1 35432674 NWXCIQKAISKSMT-UHFFFAOYSA-N 423.416 2.204 0 40 HEAB NC(=O)c1c(SCC(=O)NCc2ccc(Cl)cc2)sc2c(O)cc(=O)[nH]c12 40287240 XPOYPUNESNAQLY-UHFFFAOYSA-N 423.903 2.456 0 40 HEAB O=c1n(CCCNS(=O)(=O)c2cc(Cl)ccc2Cl)nc2ccccn12 48314069 AXTSCWRADZYTCT-UHFFFAOYSA-N 401.275 2.171 0 40 HEAB CCN1C(=O)CSc2cnn(CC(=O)Nc3cc(Cl)ccc3OC)c(=O)c21 49006576 AADKRXCGVKSCBG-UHFFFAOYSA-N 408.867 2.003 0 40 HEAB O=C(Cn1cccc(S(=O)(=O)N2CCCCC2)c1=O)Nc1ccc(Cl)cc1 49409033 AFWKMHJTLNHCPX-UHFFFAOYSA-N 409.895 2.315 0 40 HEAB O=c1c(Cl)c(N2CCN(Cc3ccncc3)CC2)cnn1-c1nc2ccccc2[nH]1 53517412 VSHUSHTYNNWUHP-UHFFFAOYSA-N 421.892 2.479 0 40 HEAB COC(=O)/C(=C\Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(OC)cc1 67340453 GSYAZWQKXNKIOB-LDADJPATSA-N 405.428 2.367 0 40 HEAB C[C@@H](NC(=O)N1CCN(c2cccc(Cl)c2)CC1)C(=O)NCc1ccccn1 71329012 GQKVQBYGKBLJKB-OAHLLOKOSA-N 401.898 2.272 0 40 HEAB CCCCOCCN(C(=O)CN(C)S(C)(=O)=O)c1ccc(Br)cc1 72288260 KQXPJNDMIPIJQU-UHFFFAOYSA-N 421.357 2.490 0 40 HEAB Cc1noc(C)c1CN1CCN(CCC(=O)Nc2ccc(Cn3cncn3)cc2)CC1 72405461 GQQZPRRDJZFAJM-UHFFFAOYSA-N 423.521 2.078 0 40 HEAB Cc1nc(-c2ccc(N3CCN(C(=O)c4cc(-c5ccco5)n[nH]4)CC3)nc2)no1 90558836 VJSXKQFERSOKQY-UHFFFAOYSA-N 405.418 2.386 0 40 HEAB COc1ccc(-c2nn(CCCC(=O)NC[C@@H]3CCCO3)c(=O)cc2OC)cc1 96100912 XXOYWQYAWRMXBU-KRWDZBQOSA-N 401.463 2.003 0 40 HEAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 100171648 SRVRPHAOSXXCGY-LVBDUCALSA-N 421.405 2.105 0 40 HEAB CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2)sc2cc(S(C)(=O)=O)ccc21 100877357 FJLSJWORFNLRMZ-VXPUYCOJSA-N 418.496 2.411 0 40 HEAB COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4CCC[C@H](C)C4)nc(=O)c32)cc1 139078233 GIBKOHGETGDDIY-SWLSCSKDSA-N 411.462 2.079 0 40 HEAB CCOC(=O)N1CCC(NC(=O)c2nnn(Cc3ccccc3)c2-n2cccc2)CC1 206649757 SYPOIHMDUMRAQK-UHFFFAOYSA-N 422.489 2.468 0 40 HEAB COc1ccccc1N1CCN(C(=O)c2ccc(C)c(N(C)S(C)(=O)=O)c2)CC1 222448905 UCSNERBEUKCYIH-UHFFFAOYSA-N 417.531 2.362 0 40 HEAB COc1ccc(-c2csc(NC(=O)CN3CC[C@@]4(CCCO4)[C@@H](O)C3)n2)cc1 257201496 AHXHOQZPFXYYEU-PXNSSMCTSA-N 403.504 2.373 0 40 HEAB COC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 408594759 QQIKUTQKEHFVOP-JKSUJKDBSA-N 406.504 2.256 0 40 HEAB CCNS(=O)(=O)c1ccc(CCC(=O)NCCc2ccc(OC)c(OC)c2)cc1 409388184 CKIITMURKWRYBP-UHFFFAOYSA-N 420.531 2.294 0 40 HEAB C[C@@H]1CN(C(=O)c2c[nH]nc2[C@H]2CCN(C(=O)Cc3ccc(F)cc3)C2)C[C@@H](C)O1 409412807 JDFHYXHPLZVVHQ-INMHGKMJSA-N 414.481 2.357 0 40 HEAB O=C(Cn1c(=O)cnc2ccccc21)N[C@@H](Cn1ccccc1=O)c1ccccc1 501975383 JVZMBMJECLVSQP-IBGZPJMESA-N 400.438 2.116 0 40 HEAB CN1CCN(c2nc(O)c3c(n2)NC(=O)C[C@H]3c2cccc(Br)c2)CC1 670416193 XNAUJHGBPLMVSK-ZDUSSCGKSA-N 418.295 2.171 0 40 HEAB O=C1[C@H](N2CCC(Oc3ncc(Br)cn3)CC2)CCN1CC(F)(F)F 1888842799 DZGKEEBXIDXWCM-GFCCVEGCSA-N 423.233 2.246 0 40 HEAB CSc1nc(C2CCOCC2)cc(N2CCN(c3nccn4nccc34)CC2)n1 1888906555 NXFKZKPDGRGOFR-UHFFFAOYSA-N 411.535 2.462 0 40 HEAB CC(=O)[C@H](C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl 863349 DNGBVTQUZSUSGY-NSHDSACASA-N 406.895 2.205 0 40 HEAB COc1ccccc1NC(=O)Cn1nc2n(C(C)C)c3ccccc3n2c(=O)c1=O 1332662 BPNZRCAMPXWLKP-UHFFFAOYSA-N 407.430 2.039 0 40 HEAB O=C(Nc1ccc(I)cc1C(=O)NCCO)c1cccs1 1663533 KJGRHYVQOMGVCK-UHFFFAOYSA-N 416.240 2.327 0 40 HEAB CC(=O)NCCn1c(SCC(=O)OCc2ccccc2)nc2ccccc2c1=O 2971929 VVTKMIMRKXKFBZ-UHFFFAOYSA-N 411.483 2.368 0 40 HEAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)NC1CCCC1 4272498 MKIQHWINYJLAOZ-UHFFFAOYSA-N 417.531 2.096 0 40 HEAB COCCN(C(=O)c1csnn1)[C@H](C(=O)NC(C)(C)C)c1cccc(OC)c1 4355777 JWEUMNAZFRXTLM-INIZCTEOSA-N 406.508 2.291 0 40 HEAB CCOC(=O)c1ccc(NC(=S)N2CCC(C(=O)N3CCOCC3)CC2)cc1 4622950 VFICLGYMCXZOEP-UHFFFAOYSA-N 405.520 2.131 0 40 HEAB CCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3C)C2)cc1 4998706 SVFVRHXJOSRGFW-OAHLLOKOSA-N 401.488 2.285 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)NCc1ccccc1 5068033 VQUAAKYIXCPTSB-INIZCTEOSA-N 404.517 2.311 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)N[C@H](C(=O)NCc3ccco3)C(C)C)CC2=O)cc1 5266741 QLZSLIYCCLEARL-YWZLYKJASA-N 413.474 2.098 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 5529549 PLBHSZGDDKCEHR-ZDTKCZFFSA-N 416.514 2.374 0 40 HEAB Cc1cc(C)n2c(SCC(=O)NCC(=O)Nc3ccc(F)c(F)c3F)nnc2n1 9376417 ZBTQHKNDBSEJRO-UHFFFAOYSA-N 424.408 2.005 0 40 HEAB COc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)c(OC)c1 9416484 GCOFIDCIFCKWHH-UHFFFAOYSA-N 423.404 2.377 0 40 HEAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CCCOc2ccc(F)cc2)C1=O 9949260 AATVJHCYHRMPHZ-HXUWFJFHSA-N 410.409 2.038 0 40 HEAB Cc1ccc(NCCn2c(C)c(C)n3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1Cl 10049306 PPAZOBQHUYUBLB-UHFFFAOYSA-N 400.870 2.367 0 40 HEAB COc1cccc(CN(C)CC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)c1OC 11292883 UGTVHJKTQMPJBC-UHFFFAOYSA-N 400.435 2.221 0 40 HEAB Cc1ccccc1NS(=O)(=O)c1c(C)cc(N2C(=O)CCS2(=O)=O)cc1C 11858129 PSGVNNVCBAXIMC-UHFFFAOYSA-N 408.501 2.479 0 40 HEAB Cn1cccc1[C@H](CNC(=O)C(=O)Nc1ccc2c(c1)OCO2)N1CCCCCC1 11898734 QHZFJTFJAWGROV-SFHVURJKSA-N 412.490 2.426 0 40 HEAB Cc1cc(C)n(-c2nc3c(c(=O)n(Cc4cccc5ccccc45)c(=O)n3C)n2C)n1 12231390 ATWYENFZNJFCIS-UHFFFAOYSA-N 414.469 2.438 0 40 HEAB Cc1nn(-c2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2C)c(C)c1C 12231940 VRGRPRZBSOEAHT-UHFFFAOYSA-N 412.881 2.246 0 40 HEAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2n1 12276492 OWLFDYVVKHOJSX-NSHDSACASA-N 405.446 2.296 0 40 HEAB O=C(c1c[nH]nc1-c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1 12520031 SCTIJYGQDHNEAJ-UHFFFAOYSA-N 402.501 2.285 0 40 HEAB CCOC(=O)C1=C(C)N([C@H]2CCS(=O)(=O)C2)C(=O)N[C@@H]1c1ccc(F)cc1F 12756505 NSSRXVJXMLNJEG-BLLLJJGKSA-N 414.430 2.055 0 40 HEAB CN(CC(=O)Nc1cc(F)cc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCCO2 12818674 ADYLUNYFTYPHMX-UHFFFAOYSA-N 412.414 2.385 0 40 HEAB CC[C@@]1(C)NC(=O)N(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)C1=O 15450188 ZYAKMKMLMQOWMV-HXUWFJFHSA-N 415.519 2.227 0 40 HEAB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3 15725252 MNAKFCNKPQAOPH-AWEZNQCLSA-N 411.483 2.227 0 40 HEAB COc1ccnc2c1c(=O)n(CC(=O)Nc1ccc(Cl)c(Cl)c1)c(=O)n2C 15880358 UKQXJOQYPNYUAS-UHFFFAOYSA-N 409.229 2.049 0 40 HEAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)CN3CCCC3=O)CC1)N2 19128716 IAYZZZMEVYSRGQ-LSDHHAIUSA-N 413.444 2.340 0 40 HEAB COc1cc(CN2CCc3nc(-c4ccccn4)[nH]c(=O)c3C2)cc(OC)c1OC 19549874 AUAOTOWIUZKDIN-UHFFFAOYSA-N 408.458 2.416 0 40 HEAB COc1ccccc1NC(=O)Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21 20274989 GKSFTEXKDJURLM-UHFFFAOYSA-N 421.453 2.121 0 40 HEAB COc1cc2oc(=O)c(CC(=O)NCCCN3CCOCC3)c(C)c2cc1Cl 20533642 KKICCJKOWBXLPF-UHFFFAOYSA-N 408.882 2.144 0 40 HEAB Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc(Cl)c3N3CCOCC3)ccc21 23015861 NDNBKDHUONGKMG-UHFFFAOYSA-N 423.878 2.422 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)n(C)c1 24029277 IKQFGULOHYUBDP-UHFFFAOYSA-N 418.500 2.499 0 40 HEAB NC(=O)c1c(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)sc2c1CCCC2 24980714 WGMCNYJNUPCEIE-UHFFFAOYSA-N 401.275 2.228 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)s1 25778106 ZTHLLQMKRMIVRC-UHFFFAOYSA-N 418.544 2.399 0 40 HEAB CNC(=O)NC(=O)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc3ccccc3o2)CC1 26731801 IFHSVYPRDALURY-HXUWFJFHSA-N 420.469 2.388 0 40 HEAB O=C1CN(C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2-n2cccc2)CCN1 40079514 GUWOAPVINZKDKZ-UHFFFAOYSA-N 403.364 2.254 0 40 HEAB O=C(CCCN1C(=O)CNC1=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 40159175 BRXJXDVRBZTKNC-LJQANCHMSA-N 413.405 2.381 0 40 HEAB Cc1cc(C)n(-c2ccc(CNC(=O)CCc3nc4ccccc4c(=O)[nH]3)cn2)n1 46309689 GDTZHAOKVFQKSR-UHFFFAOYSA-N 402.458 2.370 0 40 HEAB COC(=O)CNC(=O)c1cnn(-c2ccc(OC(F)(F)F)cc2)c1-n1cccc1 49547867 IPDDUJUHFVFKDB-UHFFFAOYSA-N 408.336 2.464 0 40 HEAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NC[C@@H]1CN2CCC[C@@H]2CO1 62581721 DIMZZKBXXKBDTL-QZTJIDSGSA-N 407.518 2.411 0 40 HEAB O=C(NC[C@H]1CC(=O)N(CCc2ccccc2)C1)Nc1cccc(N2CCNC2=O)c1 79059908 ICVAMPDPAIWYEL-GOSISDBHSA-N 421.501 2.429 0 40 HEAB CS(=O)(=O)c1ccc(CN2C[C@H](OCc3nc4ccncc4[nH]3)[C@H](F)C2)cc1 96112133 WSFXFSCOVHHBQZ-QAPCUYQASA-N 404.467 2.101 0 40 HEAB biogenic,in-vitro Cc1sc(Cl)nc1C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 96223473 YLCNGJIYRILIMR-CQSZACIVSA-N 407.879 2.229 0 40 HEAB O=C(NCc1ccncc1)C1=NO[C@@]2(CCCN(C(=O)CCc3ccccc3)C2)C1 96225312 FEDHWYROSFJDCD-QHCPKHFHSA-N 406.486 2.468 0 40 HEAB NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)[C@H]1CCC[C@H]1C(=O)O 96305992 OYBDCISXIFYJSA-RDGPPVDQSA-N 404.507 2.230 0 40 HEAB CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@H](O)[C@H](O)CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@H]3[C@@H]1C 100060332 PLGNVFSTPJUFKJ-TUGCBXAISA-N 419.562 2.128 0 40 HEAB biogenic,in-vitro CN(c1ccc(OCC(=O)/N=c2/sccn2C)cc1)S(=O)(=O)c1cccs1 102842797 KSYAOKIMUCZEDH-ISLYRVAYSA-N 423.541 2.480 0 40 HEAB C[C@@H](Oc1ccc(F)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224229231 UXZNNIMSVKJQSG-CQSZACIVSA-N 410.467 2.039 0 40 HEAB CCN(Cc1ccc(C(=O)NCCN(C)C)cc1)S(=O)(=O)c1ccc(OC)cc1 224466701 BDBUXKQUOLIUEZ-UHFFFAOYSA-N 419.547 2.197 0 40 HEAB COc1ncccc1CN1C[C@H]2Cc3nnc(C(=O)Nc4ccccc4)n3C[C@H]2C1 306134894 OAXNZVPTDXQVMK-IAGOWNOFSA-N 404.474 2.238 0 40 HEAB Cc1ccc(S(=O)(=O)N2C[C@H]3OC[C@H](CNC(=O)c4ccccc4)[C@H]3C2)cc1 575403931 KZMGBIYOKLVRJH-DFQSSKMNSA-N 400.500 2.061 0 40 HEAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CC[C@H](Oc2cnc3ccccc3n2)C1 618255573 STSKTSUAQVSVAR-AWEZNQCLSA-N 413.455 2.243 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1OC 4497726 DHSYOCAXIDUJJG-HNNXBMFYSA-N 404.488 2.404 0 40 HEAB O=C(NCc1ccccc1F)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 5131627 QEVFSNIKSPIPIT-UHFFFAOYSA-N 401.463 2.303 0 40 HEAB CCOC(=O)N1CCN(C(=O)Cn2nc(-c3cccc4ccccc34)ccc2=O)CC1 5399811 CZKSGLTWMYUGRY-UHFFFAOYSA-N 420.469 2.364 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2cccnc2SC(F)F)NC(=O)N[C@@H]1CC 7284529 WSHABIMFKKDBIM-SNVBAGLBSA-N 415.418 2.462 0 40 HEAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)Cn1nnn(-c2ccccc2)c1=O 7784897 DIYYOJPITDESNQ-UHFFFAOYSA-N 415.475 2.429 0 40 HEAB COc1ccc([C@H](CNC(=O)Cn2c(=O)cnc3ccccc32)N2CCCC2)cc1 8325909 VNBMTZJRVFAOBY-NRFANRHFSA-N 406.486 2.358 0 40 HEAB COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(O)cc(C)n(C[C@@H]2CCCO2)c1=O 9304595 ZTDOZWHXRJQAKC-KPZWWZAWSA-N 401.415 2.318 0 40 HEAB O=C(COc1ccc(-c2cc3ccccc3oc2=O)cc1)N[C@@H]1CCS(=O)(=O)C1 12391109 VOJLEQZHSLSXPI-MRXNPFEDSA-N 413.451 2.142 0 40 HEAB COc1ccc(NC(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)cc1Cl 12765266 ZZOVPBUWHFVJQX-UHFFFAOYSA-N 406.870 2.148 0 40 HEAB CCCCNC(=O)CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccc(OC)cc23)C1=O 12898223 WIMMXEQVGKYRCE-SFHVURJKSA-N 400.479 2.336 0 40 HEAB biogenic CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)cc1 15360408 DNVYXXCYACOSAV-UHFFFAOYSA-N 419.478 2.498 0 40 HEAB Cc1ccccc1Nc1nnc(S[C@@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)s1 15809707 AOHVNMKBIIRKDL-NWDGAFQWSA-N 412.562 2.374 0 40 HEAB CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@@H]1CCCc2ccccc21 16694633 GGMIAVRJOUKHHI-HXUWFJFHSA-N 401.532 2.002 0 40 HEAB Cc1cc2nc([C@H](O)[C@@H](O)[C@H](O)[C@H](O)c3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C 18119404 YFQSCBVWSATFFE-LWYYNNOASA-N 410.474 2.162 0 40 HEAB Cc1nc(CN2CCN(C(=O)[C@H](C)N3C(=O)[C@H](C)Oc4ccccc43)CC2)cs1 19285565 CLSGFUDSLXRJAK-GJZGRUSLSA-N 414.531 2.298 0 40 HEAB CCc1nn(C)c(C(=O)N[C@H]2C[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H]32)c1C 19521068 CUBNHTDYMRTDRP-AYBZRNKSSA-N 416.547 2.038 0 40 HEAB C[C@@H](C(=O)Nc1ccc(Br)cc1)N1CCN(CC(=O)N2CCCC2)CC1 19670454 WAHSWMUPWGLCGV-HNNXBMFYSA-N 423.355 2.016 0 40 HEAB CNc1cc(CN(C)C(=O)[C@H](c2ccc(F)cc2)N(C)C)nc(C2CCNCC2)n1 19710168 JKLGBKNNNNTETJ-FQEVSTJZSA-N 414.529 2.386 0 40 HEAB Cc1ccc([C@@]2(O)CCN(C(=O)COc3ccc(-n4nc(C)cc4C)nn3)C2)cc1 19718867 PPZZIYGYHJMJMZ-JOCHJYFZSA-N 407.474 2.086 0 40 HEAB O=C(N[C@H]1Cc2ccc(S(=O)(=O)NCCCn3cccn3)cc2C1)c1ccccc1 19749589 JOPKVIAIAZMZDT-FQEVSTJZSA-N 424.526 2.149 0 40 HEAB CCN(c1ccc(OCC(=O)NCCCO)cc1)S(=O)(=O)c1ccc(C)cc1 19938014 LYPNXOOYBPRRLH-UHFFFAOYSA-N 406.504 2.088 0 40 HEAB Cc1ccc(S(C)(=O)=O)cc1NCC(=O)Nc1ccc(N2CCOCC2)cc1 22906260 SOPJHQSRMIXWSQ-UHFFFAOYSA-N 403.504 2.286 0 40 HEAB CCc1nc(CN2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cs1 24623366 YSXOUTFCEVOEMS-UHFFFAOYSA-N 411.549 2.229 0 40 HEAB O=C(c1ccc2c(=O)n3c(nc2c1)CCC3)N1CCC[C@@H]1c1nnc2ccccn12 31501695 VFBMMUNSURSLGH-QGZVFWFLSA-N 400.442 2.363 0 40 HEAB O=C(CN1C(=O)[C@]2(CC(O)=Nc3[nH]ncc32)c2ccccc21)NCc1ccccc1 31808199 KKMRZIMULSUSGJ-JOCHJYFZSA-N 401.426 2.351 0 40 HEAB CCCc1nnc(S)n1CC(=O)NCc1ccc(CN2C[C@H](C)O[C@H](C)C2)cc1 32830671 INQYBQIKAORRJZ-IYBDPMFKSA-N 417.579 2.445 0 40 HEAB CCOc1ccc(CN2CCN(S(=O)(=O)c3cn(C(F)F)nc3C)CC2)cc1 36614963 OIUFXPUOIHRFNP-UHFFFAOYSA-N 414.478 2.492 0 40 HEAB COC(=O)C[C@H](NC(=O)Cn1cc(C(F)(F)F)ccc1=O)c1ccc(F)cc1 40158745 VLLJLGYAODDXHT-AWEZNQCLSA-N 400.328 2.427 0 40 HEAB c1ccc(N2CCN(Cc3cc(CC4(NCc5cccnc5)COC4)no3)CC2)cc1 67898452 HYRWYECYVJZYTI-UHFFFAOYSA-N 419.529 2.493 0 40 HEAB biogenic,in-vitro O=C(CN1N=N[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21)Nc1ccc(F)cc1 95481488 BWHGNSYALJOVLF-CVEARBPZSA-N 401.785 2.411 0 40 HEAB COc1cccc(N([C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)S(C)(=O)=O)c1 220160386 MXLUATSRUZDLHY-KRWDZBQOSA-N 417.531 2.199 0 40 HEAB O=C(NCCCN1CCCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225506961 MANCNLBDQLIFIE-LJQANCHMSA-N 407.580 2.470 0 40 HEAB COC[C@H](C)NC(=O)CCc1nc(-c2ccc(I)cc2)no1 225840409 TWJOCVXHXNVPMH-JTQLQIEISA-N 415.231 2.425 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)NC(C)(C)Cc2ccccc2)cc1OC 225853263 XQIQPYYTUYRDNM-UHFFFAOYSA-N 420.531 2.462 0 40 HEAB COC(=O)[C@@H]1C=CCN1C(=O)[C@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2ccccc2O1 253596406 QVIPMWWLZHLPJR-PODSKECTSA-N 410.470 2.271 0 40 HEAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCCN1CCCC1 257208129 BKWUUQXULINEPM-HSZRJFAPSA-N 411.550 2.296 0 40 HEAB CCn1cc(C(=O)N(C)[C@@H]2CC[C@@](CNC(C)=O)(c3ccccc3)CC[C@H]2O)cn1 257251247 JPZQGBLFAHFQOQ-MQSCRBSSSA-N 412.534 2.353 0 40 HEAB Cc1cc(N2CC[C@](O)(CN(C)C(=O)CC(C)(C)CC(=O)O)C2)c2cnccc2n1 257256147 KKGMVQIJTFVPSS-QFIPXVFZSA-N 414.506 2.229 0 40 HEAB COc1ccc(NC(=O)[C@H](CCSC)n2c(O)nc3ccccc3c2=O)cn1 524732742 YQBWLRVAUDOJPR-HNNXBMFYSA-N 400.460 2.439 0 40 HEAB COC(=O)c1ccc(NC(=O)C(=O)NC[C@H](c2ccco2)n2nc(C)cc2C)cc1 575613493 IDUMEXASFBUJCP-QGZVFWFLSA-N 410.430 2.224 0 40 HEAB O=C(c1cc(Br)ccc1Cl)N1CCC(N2C(=O)CNC2=O)CC1 585332409 WAHKIAMANXHAEY-UHFFFAOYSA-N 400.660 2.259 0 40 HEAB COc1ccccc1Nc1nc(O)c2c(n1)N[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]21 618256264 HATKPKANAKVSJG-GDBMZVCRSA-N 403.398 2.386 0 40 HEAB CC(=O)OC[C@]1(CC(=O)N2CCCC2)CCCN1C(=O)CCc1cc(Cl)no1 643587105 VAZPIPCWSWZUSX-LJQANCHMSA-N 411.886 2.197 0 40 HEAB CN(C)S(=O)(=O)N1CCO[C@@H](c2cccc(-c3cnc4ccc(Cl)cn34)n2)C1 2037845963 ILOHQAFMEYUYGF-QGZVFWFLSA-N 421.910 2.229 0 40 HEAB C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)O 3798525 APWZQGVRPRWXQK-NOLJZWGESA-N 421.519 2.396 0 40 HEAB in-man CCOc1ccc(-n2c(=O)[nH]c(O)c([C@H]3c4ccccc4CCN3C(C)=O)c2=O)cc1 3984822 FDPXMPHMRKRXDQ-HXUWFJFHSA-N 421.453 2.124 0 40 HEAB biogenic Cc1ccc(N2CCCn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)cc1 4249158 XNVHMQFKSOAKDU-UHFFFAOYSA-N 422.533 2.233 0 40 HEAB CCCCn1c(=O)c2c(nc3n(-c4ccc(OC)cc4OC)c(C)cn23)n(C)c1=O 4250631 QOPKDDSOJPZPBR-UHFFFAOYSA-N 411.462 2.264 0 40 HEAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccccc1 4554247 DZVAFRSRXJGHOX-INIZCTEOSA-N 421.544 2.436 0 40 HEAB CCOc1ccc(N2C[C@H](C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2=O)cc1 4943353 QMDSPSCQZNFBKJ-MRXNPFEDSA-N 411.458 2.016 0 40 HEAB C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)N[C@@H](C)c1ccccc1 5270705 GIZURLKMNRNZAP-ZOBUZTSGSA-N 423.469 2.150 0 40 HEAB Cc1nc(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c2c3c(sc2n1)CCC3 6114080 AENYROYFNSYVSN-LLVKDONJSA-N 411.574 2.226 0 40 HEAB CCc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccc3OC)CC2)s1 6568497 FYARXQSYZBHGLS-UHFFFAOYSA-N 403.508 2.177 0 40 HEAB O=C(Nc1nc2ccccc2nc1N1CCCC1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 6664022 KJWUXWHZRRYAPJ-UHFFFAOYSA-N 402.414 2.012 0 40 HEAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCN(C)C)c2)C1 8328575 CAFCLGSVBUUFRR-KBPBESRZSA-N 401.960 2.298 0 40 HEAB CCNc1cc(C)nc(N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)n1 9620299 DEBVYQDCVKFIIP-UHFFFAOYSA-N 415.494 2.205 0 40 HEAB COC(=O)C1CCN(C(=O)COC(=O)c2ccc(COc3ccccc3)o2)CC1 10562295 AUEWJZWMEYECLC-UHFFFAOYSA-N 401.415 2.427 0 40 HEAB Cn1c(=O)c2c(n(C)c1=O)n1c(-c3ccc(F)cc3)nnc1n2Cc1ccccc1F 10968981 CKWVIJLQSOEXIS-UHFFFAOYSA-N 422.395 2.075 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCC(C)CC2)cc1 12602510 UIAFSNMWUCOONI-SLFFLAALSA-N 421.607 2.416 0 40 HEAB biogenic,in-vitro COC(=O)c1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 13115381 LNLMUCPYJNFMNZ-UHFFFAOYSA-N 402.472 2.188 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCCOC(C)C)C1 13580840 WXFPQWAVRSMKLB-HNNXBMFYSA-N 416.515 2.166 0 40 HEAB O=C1COc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3N3CCOCC3)cc2N1 14849806 YAUGGCXLTXEVEU-UHFFFAOYSA-N 423.878 2.308 0 40 HEAB C[C@H]1CN(CC(=O)N2C[C@@H](c3csnn3)[C@H](c3ccc(F)cc3)C2)C[C@H](C)O1 19497431 LTRUARIGEOXIQY-DFEHZGFQSA-N 404.511 2.496 0 40 HEAB CN1CCc2c(O)nc(C3CCN(C(=O)Cc4cc(F)ccc4F)CC3)nc2C1 19590738 YLXXMWNEZGABNP-UHFFFAOYSA-N 402.445 2.397 0 40 HEAB COc1cccc(-c2ccc([C@@H]3CN(C(=O)Cc4nnc(N)s4)CCO3)nc2)c1 19693598 KRXFGPMHNMLTJC-KRWDZBQOSA-N 411.487 2.334 0 40 HEAB CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NC)cc2c1 19822982 FXMUKSJPGWQREB-UHFFFAOYSA-N 402.564 2.119 0 40 HEAB CCCc1cc(=O)oc2cc(OCC(=O)Nc3snnc3C(=O)OC)ccc12 20719167 JZEMFXAMOCSMCZ-UHFFFAOYSA-N 403.416 2.401 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 20898444 IAOPQVIGLVOKEI-UHFFFAOYSA-N 416.499 2.274 0 40 HEAB COCCn1nc(C(=O)NC[C@H](c2ccccc2Cl)N2CCCC2)ccc1=O 22619474 DZCMMHBAAXAGMV-GOSISDBHSA-N 404.898 2.110 0 40 HEAB O=C(Cn1cccc2c(=O)n(Cc3cccs3)c(=O)nc1-2)c1ccc2c(c1)OCO2 32615776 CIEPDOIAOYFDKJ-UHFFFAOYSA-N 421.434 2.231 0 40 HEAB Cc1nn(C)c(C)c1NC(=O)CCN1C(=O)c2ccc(Br)cc2C1=O 32727649 WMNXQKBDKUNTJT-UHFFFAOYSA-N 405.252 2.424 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)CCC4)CC2)cc1 34896580 RHMRIPGSLYDLDR-UHFFFAOYSA-N 413.543 2.429 0 40 HEAB Cc1nn(C(F)F)cc1S(=O)(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1 36614930 MJSBAYZUTMMCIF-UHFFFAOYSA-N 418.853 2.387 0 40 HEAB Cc1ccc(NC(=O)[C@@H](C)N2CCN(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)cc1 37470501 UBSKPXNESAOLGR-HSALFYBXSA-N 400.567 2.444 0 40 HEAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)COCC(F)(F)F)cc2)C[C@@H](C)O1 40129112 AHINPSQFJZKMOU-VXGBXAGGSA-N 410.414 2.002 0 40 HEAB CCOC(=O)c1cn[nH]c1S(=O)(=O)N(C)[C@H](c1ccccc1)c1ccccn1 40135518 SRKIUOMJBKRAFD-QGZVFWFLSA-N 400.460 2.392 0 40 HEAB Cc1oc(C(=O)NCCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1 48362630 OHJZAXQMVVMGEO-UHFFFAOYSA-N 406.460 2.074 0 40 HEAB Cc1nc(-c2ccccc2)n(CC(=O)NCc2ccc(F)cc2F)c(=O)c1CCO 67300368 MTRNQBAIYIIRDF-UHFFFAOYSA-N 413.424 2.348 0 40 HEAB CC[C@H]1CN(C(=O)Cc2c(C)nc3nc(SC)nn3c2C)[C@H](CC)CN1C(C)=O 72309237 LFLQDFMPCINZGB-JKSUJKDBSA-N 418.567 2.253 0 40 HEAB Cc1ccc(C(=O)N(C)C)cc1NC(=O)NC1CCN(C2CCN(C)CC2)CC1 95957702 OSXFUJYMLYUFIR-UHFFFAOYSA-N 401.555 2.377 0 40 HEAB C[C@H](NC(=O)CCn1cnc2ccc(Br)cc2c1=O)[C@@H]1CCCOC1 96002117 RANKICRZTKMWCR-QWHCGFSZSA-N 408.296 2.480 0 40 HEAB COc1ccc(-c2cc(C(=O)NCCn3cnc4ccccc4c3=O)[nH]n2)cc1OC 96116980 WXNGUSZMBZFRPI-UHFFFAOYSA-N 419.441 2.234 0 40 HEAB O=C1C[C@H](n2nnn(-c3ccc(OC(F)(F)Cl)cc3)c2=S)[C@H]2CO[C@H]1O2 103005414 KMALVPFANQZSFI-WCQGTBRESA-N 404.782 2.222 0 40 HEAB Cc1ccc(S(=O)(=O)N2CC[C@]3(C[C@H]3C(=O)NCc3cccnc3)C2)cc1F 107233463 GEQARORJHWLDJN-PXNSSMCTSA-N 403.479 2.246 0 40 HEAB Cc1cc(C)cc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c1 224082695 AVNIRFSXLJKHJG-UHFFFAOYSA-N 423.510 2.251 0 40 HEAB S=C(NC[C@@H]1CCCO1)Nc1nc(N2CCCCCC2)cc(N2CCOCC2)n1 225907894 UKKZFWDIMIWCRH-INIZCTEOSA-N 420.583 2.159 0 40 HEAB O=C1N[C@H]2OCCC[C@H]2[C@H](c2ccc(C(=O)NCc3nnc4n3CCCCC4)cc2)N1 257334343 YFMPHOPJZUKHCE-LRQRDZAKSA-N 424.505 2.041 0 40 HEAB COC(=O)c1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 408551478 ICHGYJGLZBWNLO-CYBMUJFWSA-N 406.460 2.096 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 408553727 QGCTYFBRWDPEDS-CQSZACIVSA-N 420.487 2.486 0 40 HEAB COC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 408595382 RRRZHPDFPFHDOM-MRXNPFEDSA-N 418.515 2.358 0 40 HEAB Cc1ccccc1N1CCN(C(=O)C(=O)Nc2ccc(C(=O)NC3CC3)cc2)CC1 519044728 NGJUZPILVSCCFS-UHFFFAOYSA-N 406.486 2.175 0 40 HEAB O=C1NC2(CCN(C(=O)c3ccc4c(c3)CCO4)CC2)[C@H]2CN(CC3CCCC3)C[C@@H]12 585106272 KNKMPAOFWWYHBI-RTWAWAEBSA-N 423.557 2.464 0 40 HEAB CCS(=O)(=O)N1CCC([C@H](C)N(C)C(=O)c2cc3cc(F)ccc3[nH]c2=O)CC1 1141735427 GXPAFTRJLYWKAU-ZDUSSCGKSA-N 423.510 2.189 0 40 HEAB Cc1nnc2ccc(N3CC(N(C)C(=O)c4cccc(Br)c4)C3)nn12 1565523491 OXYTUEOSGCWQNO-UHFFFAOYSA-N 401.268 2.156 0 40 HEAB Cn1c(N2C[C@H]3CN(C(=O)c4ccccc4S(C)(=O)=O)C[C@H]3C2)nc2ccccc21 1888944470 OCVBVSMGRWIQJN-IYBDPMFKSA-N 424.526 2.185 0 40 HEAB Cc1ccc(-n2ccn(C[C@@H]3CC(=O)N(Cc4ccccc4)C3)c(=O)c2=O)cc1F 1889253758 QZSWAZAAAQMELL-SFHVURJKSA-N 407.445 2.495 0 40 HEAB CCOc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(C)(=O)=O 793250 DLDZIVLYVOTHGK-UHFFFAOYSA-N 406.460 2.261 0 40 HEAB COc1cc2cc([C@H](c3nnnn3C(C)(C)C)N3CCCC3)c(=O)[nH]c2cc1OC 1222814 HZIKSNXQJPNOFN-GOSISDBHSA-N 412.494 2.472 0 40 HEAB CCS(=O)(=O)N1CCN(c2ncnc3c(-c4ccc(OC)cc4)nsc23)CC1 1370795 LWJLLUNLONXRRA-UHFFFAOYSA-N 419.532 2.234 0 40 HEAB CCN1CCc2c(sc(NC(=S)NC(=O)/C=C/c3ccco3)c2C(N)=O)C1 2316557 JGCOIEATQSAWSR-AATRIKPKSA-N 404.517 2.344 0 40 HEAB O=C(Nc1ccc(F)cc1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 3007738 OCWYLFOPXOAPST-UHFFFAOYSA-N 409.417 2.461 0 40 HEAB COc1ccccc1CCNC(=O)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 4374509 BOQBTIQDZMZULY-MRXNPFEDSA-N 411.458 2.114 0 40 HEAB CCCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cc(C)ccc2C)CC1 5147920 WNDARINICDEGFF-UHFFFAOYSA-N 424.549 2.011 0 40 HEAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)Nc2cccnc2Cl)C1=O 5222813 RAJDDQGKECZAPH-IBGZPJMESA-N 402.838 2.235 0 40 HEAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)NCc1ccco1 6679311 QSFYYAQYTOEXDS-UHFFFAOYSA-N 413.430 2.322 0 40 HEAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 6879969 WPHVAUDOXQXXBQ-UHFFFAOYSA-N 419.503 2.240 0 40 HEAB O=C(Cc1ccc2c(c1)CCC2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 6880464 LVMAUIGKPJBMHT-UHFFFAOYSA-N 400.500 2.377 0 40 HEAB COc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)c1 6943543 HWEGINIVUFZOCD-HZPDHXFCSA-N 418.515 2.423 0 40 HEAB COc1ccc(C(=O)NCc2ccc(CN(C)C)cc2)cc1S(=O)(=O)NC1CC1 6983824 RIPWNIOTCRWJPT-UHFFFAOYSA-N 417.531 2.128 0 40 HEAB COC(=O)[C@@H](CCSC)NC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O 7962896 JXWPBFUKJMNZMR-CQSZACIVSA-N 409.895 2.219 0 40 HEAB O=c1c(Cl)c(N2CCN(c3ccccn3)CC2)cnn1-c1nc2ccccc2[nH]1 8134894 JCWVLVYJJZUQQB-UHFFFAOYSA-N 407.865 2.484 0 40 HEAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)NCc1cc(Cl)c2c(c1)OCCCO2 8278668 PEGLADLYPLLLQL-UHFFFAOYSA-N 421.881 2.372 0 40 HEAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O 8502407 XUIQLKNUFSGRQW-GAJHUEQPSA-N 423.469 2.142 0 40 HEAB COc1ccccc1-n1c(-c2cccs2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 8626351 SWERXKGFJMIFAY-UHFFFAOYSA-N 407.455 2.413 0 40 HEAB C[C@@H](NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)c1ccc(-n2ccnc2)cc1 9646042 VTSCRNBIGGABNH-OAHLLOKOSA-N 423.498 2.130 0 40 HEAB COc1ccc(N(CC(=O)NCCCN(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 10111371 ZBNTWPWGUHQGGD-UHFFFAOYSA-N 419.547 2.267 0 40 HEAB Cc1cn2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc2n1-c1ccccc1O 10233445 MCQSCTVBIASXNM-UHFFFAOYSA-N 419.416 2.340 0 40 HEAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)C1=O 10445535 SQWOUHKOXCXONX-HXUWFJFHSA-N 415.833 2.152 0 40 HEAB CCOc1ccc(N2C(=O)CN(c3ccc(C)cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 11903776 URDGEYUCAAFQKK-PMACEKPBSA-N 400.500 2.413 0 40 HEAB CCc1cc(CC)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)n1 12518789 LEHVRRZEAWHZCY-UHFFFAOYSA-N 412.881 2.436 0 40 HEAB CCOCCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 12640882 IEKORJRAJCLWSR-OKILXGFUSA-N 418.943 2.294 0 40 HEAB Cc1occc1-c1nc(N2CCN(C)CC2)ncc1-c1ccnc(N2CCOCC2)n1 12667863 BWKAKORAAAPMCT-UHFFFAOYSA-N 421.505 2.090 0 40 HEAB C[C@H](C(=O)NCc1ccccc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 12866369 QUHCSBQPGIIZJH-QGZVFWFLSA-N 419.522 2.227 0 40 HEAB O=C([C@H]1CN(C(=O)c2ccc(Br)o2)c2ccccc2O1)N1CCOCC1 12904577 CXWBFTCPIAPABI-OAHLLOKOSA-N 421.247 2.309 0 40 HEAB COc1cc2cc(C(=O)NCCC(=O)Nc3nccs3)[nH]c2c(OC)c1OC 13684445 CWWCWJSSLBMORZ-UHFFFAOYSA-N 404.448 2.409 0 40 HEAB O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)N1CCN(Cc2ccccc2)CC1 13807978 BWMGQUKVUVBALW-UHFFFAOYSA-N 406.461 2.394 0 40 HEAB O=C(COc1ccc(CN2CCOCC2)cc1)N1CCC(Oc2cccnc2)CC1 19339826 RJJGIOKZZNNHFI-UHFFFAOYSA-N 411.502 2.363 0 40 HEAB CCc1nnsc1C(=O)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1 19521871 QJBRPCPHECSPQD-UHFFFAOYSA-N 406.508 2.084 0 40 HEAB COc1cccc([C@@H]2CN(C(=O)c3cnc(N(C)C)nc3)C[C@]23CCCCC(=O)N3)c1 19585436 FCUZDDNSMPBRAV-WMZHIEFXSA-N 423.517 2.220 0 40 HEAB CNc1nc([C@H]2CCCN(C)C2)nc2c1CN(C(=O)CC1(O)CCCCC1)CC2 19710553 MWGAWBDZDNRLNI-INIZCTEOSA-N 401.555 2.298 0 40 HEAB COc1ccc(NC(=O)C2=CC(c3ccccc3OC)=NS(=O)(=O)N2C)cc1 20220019 KRFPFUTWEMVBCD-UHFFFAOYSA-N 401.444 2.206 0 40 HEAB C[C@H](C(=O)NC(C)(C)C)[C@@H]1CC[C@@]2(C)CC[C@H](NS(C)(=O)=O)[C@@H](C)[C@@H]2[C@H]1O 20467360 RTTAZMJLXJBDQF-JEGNEPSBSA-N 402.601 2.278 0 40 HEAB biogenic,in-vitro COc1cccc(OC)c1C(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1 22227122 WMCPGLAYYSPOGV-UHFFFAOYSA-N 418.515 2.461 0 40 HEAB COC(=O)c1ccccc1NC(=O)CSc1nnc2nc(O)c(C(C)(C)C)nn12 22721160 SJCCXXRZPQWQMD-UHFFFAOYSA-N 416.463 2.040 0 40 HEAB O=C([C@@H]1CCCO1)N1CCN(C[C@H](O)Cn2c3ccccc3c3ccccc32)CC1 24947383 VMBACPRUKBNBLK-MBSDFSHPSA-N 407.514 2.479 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)c(C(F)(F)F)c1 25907684 YOZTZIHBOWGZLM-NSHDSACASA-N 407.414 2.274 0 40 HEAB O=C(NC1CCN(C(=O)NCc2cccnc2N2CCOCC2)CC1)c1ccccc1 26386344 UBHFTHABSKPSCK-UHFFFAOYSA-N 423.517 2.022 0 40 HEAB C[C@@H](OC(=O)c1ccc(-n2cncn2)cc1)C(=O)c1ccc(NS(C)(=O)=O)cc1 32736235 LSLJAZRLJFXUDF-CYBMUJFWSA-N 414.443 2.067 0 40 HEAB COc1nn(C)cc1C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 38555048 XPZSTZKMQAVPJP-INIZCTEOSA-N 420.535 2.100 0 40 HEAB Cc1ccc(N2C[C@H](C(=O)N3CC(c4nc(-c5ncccn5)no4)C3)CC2=O)cc1C 49482984 PMVAYBWEBDSUQB-OAHLLOKOSA-N 418.457 2.122 0 40 HEAB COc1ccccc1NC(=O)CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1 57520132 WREPLSMMVRZZCI-UHFFFAOYSA-N 424.486 2.294 0 40 HEAB C[C@H](NC(=O)N1CCN(c2ccccn2)CC1)C(=O)NCc1cccc(Cl)c1 61722036 PYQMLOGEPFIMNY-HNNXBMFYSA-N 401.898 2.272 0 40 HEAB CCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)NC2(c4ccc5c(c4)OCO5)CCCC2)[C@@H]3C1=O 72346547 SJVNKLMYHKLWMS-YCMMZOLNSA-N 410.470 2.103 0 40 HEAB COc1ccc(-c2ccnc3c(C(=O)N[C@@H](C)C(=O)c4nccn4C)cnn23)cc1 72390711 FYLFRFKLJVAADT-ZDUSSCGKSA-N 404.430 2.140 0 40 HEAB COc1ccccc1-c1ccc(=O)n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)n1 95480630 OSEPLBKOKQRYDN-UHFFFAOYSA-N 422.460 2.407 0 40 HEAB CN1CCn2c(-c3cccc(F)c3)cnc2C12CCN(S(=O)(=O)C1CC1)CC2 96036974 BGAXYLVAOIBTDR-UHFFFAOYSA-N 404.511 2.418 0 40 HEAB CN1C(=O)[C@H]2CN(Cc3cccnc3)C[C@H]2C12CCN(C(=O)c1ccccc1)CC2 96143571 MIGYJXVGFJKDFR-LEWJYISDSA-N 404.514 2.277 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]21)Nc1ccc(Cl)cc1 101999614 CMKVAKQBVKWPIB-HZPDHXFCSA-N 401.785 2.411 0 40 HEAB CCC(=O)Nc1ccc(C(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 102762326 ABCOAXCWWSFBHU-IRXDYDNUSA-N 412.442 2.102 0 40 HEAB Cn1/c(=N\C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)sc2ccccc21 104992021 HAGSZYSGJKLSRK-VIQONRLZSA-N 409.467 2.491 0 40 HEAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1OC 216320408 ACGMBSUYFGVYNM-HNNXBMFYSA-N 421.519 2.194 0 40 HEAB CN(CCCNC(=O)CN(c1ccc(F)cc1F)S(C)(=O)=O)c1ccccc1 220098905 AAESXMZLRUVVHD-UHFFFAOYSA-N 411.474 2.374 0 40 HEAB C[C@H](C(=O)NCc1nc(-c2cccs2)no1)N(c1cccc(F)c1)S(C)(=O)=O 220491315 KRYMMHTZGWCAKY-LLVKDONJSA-N 424.479 2.408 0 40 HEAB COC(=O)c1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccsc2)N2CCC2)c1 225595045 XWYMZLYGWWXLFC-HNNXBMFYSA-N 410.517 2.269 0 40 HEAB Cc1cc2c(cc1S(=O)(=O)Nc1ccc3c(c1)C(C)(C)C(=O)N3)OCC(=O)N2 252478258 AGZCNVNXADGNPC-UHFFFAOYSA-N 401.444 2.356 0 40 HEAB CNc1nc([C@H]2CCN(C(C)=O)C2)nc2c1CN(C(=O)c1cccc(OC)c1)CC2 257251992 JTDWDNLYBXIRJW-INIZCTEOSA-N 409.490 2.061 0 40 HEAB CC(C)N1CCC(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(N)=O)C2)CC1 257343362 ZSOXXAQZWVTCGJ-PXNSSMCTSA-N 405.514 2.417 0 40 HEAB CC(=O)Nc1cccc(NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)c1 408623876 ZWEHAHOTNKHLBT-UHFFFAOYSA-N 403.460 2.252 0 40 HEAB CCCNC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)O)c(Cl)c2)C1=O 409215111 WQLLCYBSBLYSKL-QPEQYQDCSA-N 412.851 2.366 0 40 HEAB COc1cc(C)c(S(=O)(=O)NCc2ccccc2CN2CC[C@@H](O)C2)c(C)c1 541918150 QHLLYGHOLCOXFI-LJQANCHMSA-N 404.532 2.357 0 40 HEAB CNS(=O)(=O)c1ccccc1N1CCN(C(=O)NCC[C@@H]2C[C@H]3CC[C@H]2C3)CC1 590092920 CPEZFLGTWDAKKV-OKZBNKHCSA-N 420.579 2.253 0 40 HEAB N[C]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@H]12 1560407521 OIALTLPZNDWHHI-PHIMTYICSA-N 415.351 2.058 0 40 HEAB CN(C1CN(c2ncnc(-c3ccc(F)cc3)c2F)C1)S(=O)(=O)c1cccnc1 1775974307 OXDBDCWPPFOUSC-UHFFFAOYSA-N 417.441 2.326 0 40 HEAB COc1ccc(-c2ncnc(N3CC(N(C)C(=O)c4cnc(C)cn4)C3)c2F)cc1 1775974494 HYGJUBBOYIAGLA-UHFFFAOYSA-N 408.437 2.351 0 40 HEAB COc1ccc(S(=O)(=O)N2C[C@H]3CN(c4cc(C5CC5)ncn4)C[C@@H]3C2)cc1F 1888891035 JWJYWADJYHZERP-HUUCEWRRSA-N 418.494 2.259 0 40 HEAB Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3cccc(Br)c3)nc2n1 3293935 NUECCCAOBPMQLR-UHFFFAOYSA-N 404.224 2.299 0 40 HEAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NCc2ccco2)C1=O 3593302 VWICJBBTFRVKRR-KRWDZBQOSA-N 406.236 2.126 0 40 HEAB CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCCOC)cc2c1 4133596 MXWOZHPNJPDITM-UHFFFAOYSA-N 420.579 2.201 0 40 HEAB COCCn1c(C)c(C)n2c3c(=O)n(Cc4ccc(Cl)cc4)c(=O)n(C)c3nc12 4386544 UTVMMIYLLMGSMY-UHFFFAOYSA-N 415.881 2.114 0 40 HEAB CCc1c(C)nc2ncnn2c1N1CCC[C@H](C(=O)NCc2ccc3c(c2)OCO3)C1 4898154 DJVSQJIKQVFYCP-INIZCTEOSA-N 422.489 2.257 0 40 HEAB COc1cccc(-n2c(SCC(=O)N3CCNC3=O)nc3ccccc3c2=O)c1 4979265 QHVMBJNFWLCKAG-UHFFFAOYSA-N 410.455 2.038 0 40 HEAB CCOC(=O)C1=NN(c2ccccc2C)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 4996065 OUDGQSGPULAIOQ-HKUYNNGSSA-N 407.426 2.301 0 40 HEAB CCOC(=O)C1=NN(c2cccc(C)c2)[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 5022180 ONTWLJTVVSVKPA-PKOBYXMFSA-N 407.426 2.301 0 40 HEAB COc1ccccc1-c1nnc(SCC(=O)NC(N)=O)n1CCc1ccccc1 5362533 CVFXZRMZPXOLDE-UHFFFAOYSA-N 411.487 2.483 0 40 HEAB CCCCN1C(=O)C(=O)N(CC(=O)Nc2sc(C)c(CC)c2C(=O)OCC)C1=O 5568804 NSZMUNHZYBMIIK-UHFFFAOYSA-N 423.491 2.325 0 40 HEAB COc1ccc(CNC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)cc1 6531168 ILBYMVOGNNAUAG-QHCPKHFHSA-N 407.470 2.267 0 40 HEAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)N(C)CC(=O)Nc2cccc(F)c2)no1 8313922 XOVAYVCZBIHGGQ-GFCCVEGCSA-N 408.455 2.279 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2cccc(O)c2)n2nnnc2N1 10231972 DURQYBFFLKLIMV-MRXNPFEDSA-N 411.805 2.357 0 40 HEAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)CC1CCCC1)CC2 10705342 VLAALXYQWWHGMY-UHFFFAOYSA-N 410.536 2.088 0 40 HEAB C[C@@H]1Oc2ccccc2N(CCC(=O)NC2CCN(C(=O)c3ccco3)CC2)C1=O 11555925 QRYCBJAPDKPPBE-HNNXBMFYSA-N 411.458 2.205 0 40 HEAB COCc1cc(C[C@H]2CNCC[C@H]2CC(=O)NCc2ccc(OC)c(OC)c2)no1 15673428 AEIICKKMWOUMCL-IRXDYDNUSA-N 417.506 2.313 0 40 HEAB biogenic,in-vitro CN(C)c1nccc(-c2c[nH]nc2[C@@H]2CCCN2C(=O)C[C@@H]2CC(C)(C)OC2=O)n1 19460917 WGFZSDHGRFXTCO-CJNGLKHVSA-N 412.494 2.328 0 40 HEAB CCC(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)c3cccc(OC)c3)[nH]c2=O)C1 19499133 HHNBCWOCRIBHMR-IBGZPJMESA-N 424.501 2.441 0 40 HEAB COc1ccc([C@H]2N(C(=O)c3cn4cccnc4n3)CCC[C@]23CCC(=O)N3)cc1 19557430 NORKUTBERXGJJU-KNQAVFIVSA-N 405.458 2.364 0 40 HEAB COc1cccc([C@H]2CN(C(=O)C3CC3)[C@@H]3CCN(C(=O)c4cc[nH]c(=O)c4)C[C@H]23)c1 19566268 PBCMXKVBCJRZEA-NJDAHSKKSA-N 421.497 2.250 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)C(=O)O 20533633 AHJMCYLSIYEHME-BMIGLBTASA-N 410.452 2.405 0 40 HEAB COc1ccc([C@@H](CNC[C@@H](O)COc2ccc(C)cc2)N2CCOCC2)cc1 22034595 OXBVTFZPCZPEAI-NFBKMPQASA-N 400.519 2.406 0 40 HEAB Cc1occc1-c1nnc(SCC(=O)NC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)n1N 23588421 BYWLMOYGAZJADU-JTNHKYCSSA-N 406.512 2.303 0 40 HEAB COc1ccnc(N2CCC(C(=O)N3CCN(c4ccccc4OC)CC3)CC2)n1 24480657 QKQUOHFBGDJYJX-UHFFFAOYSA-N 411.506 2.059 0 40 HEAB CC(=O)Nc1cccc(NC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)c1 28209646 PYNBWIAKONPZGN-GOSISDBHSA-N 415.471 2.272 0 40 HEAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N3CCC[C@H](C(N)=O)C3)c(=O)c12 31750679 FXMWRJLVGRGQRT-HNNXBMFYSA-N 410.499 2.157 0 40 HEAB CCC(CC)C(=O)N1CCN(c2nc(N3CCCC3)nc(N3CCCC3)n2)CC1 32829790 SUDZVYRDWWUVBT-UHFFFAOYSA-N 401.559 2.157 0 40 HEAB NC(=O)Cn1c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)nnc1C1CC1 32894169 SDMMAOXIUCYLSH-UHFFFAOYSA-N 414.535 2.362 0 40 HEAB COCCOc1ncccc1-c1noc([C@@H]2CCCN2C2CCN(C(C)=O)CC2)n1 35424954 UCJFDHMXUHQVQO-SFHVURJKSA-N 415.494 2.305 0 40 HEAB biogenic,in-vitro COc1ccc(CN(C)C(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 39476907 QMFVUCRGAFOSKL-UHFFFAOYSA-N 410.426 2.164 0 40 HEAB C[C@]1(c2cccc(NC(=O)CCCn3c(=O)oc4ccccc43)c2)NC(=O)NC1=O 40111227 XSTFXSSIOWMECM-OAQYLSRUSA-N 408.414 2.068 0 40 HEAB Cc1ccc2c(c1)c(=O)n(C)c1nnc(CSc3nnnn3-c3cccc(F)c3)n21 40114298 BARPWSTWSOLIPG-UHFFFAOYSA-N 422.449 2.297 0 40 HEAB COCCn1cnc2c(-c3ccccc3)cn(CC(=O)NCc3ccco3)c2c1=O 48988132 WUFADJYPNQLXPE-UHFFFAOYSA-N 406.442 2.421 0 40 HEAB NC(=O)[C@H]1CN(C(=O)c2ccccc2OCc2ccccc2Br)CCO1 50853806 XJXKFKMSTQOBRO-QGZVFWFLSA-N 419.275 2.354 0 40 HEAB O=C(CCN1CCOC1=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1 55194427 NVRMFWRGBZWKSG-UHFFFAOYSA-N 400.262 2.120 0 40 HEAB Cc1ccc(C(=O)N2CCN(c3ccc(N4C[C@@H](C(=O)O)CC4=O)cc3)CC2)cc1 57354561 LLRLKMNPRZYRBF-SFHVURJKSA-N 407.470 2.395 0 40 HEAB CCOc1ccc(N2C(=O)CN(Cc3ccc(F)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 57738449 VAPXIRMJNMUIGK-WOJBJXKFSA-N 418.490 2.239 0 40 HEAB Cc1noc(-c2ccc(C(=O)N3CCCN(C(=O)Cc4ccccn4)CC3)cc2)n1 58216450 CQSPHSLKZZQJHI-UHFFFAOYSA-N 405.458 2.357 0 40 HEAB COC(=O)c1cccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 64988727 MSWIOOSNDNNVFP-SFHVURJKSA-N 418.471 2.337 0 40 HEAB CCN(CC)[C@H](C(=O)N[C@@H](C)C(=O)N1CCOCC1)c1cccc(C(F)(F)F)c1 72284305 UVCAPFWPOGKVKN-YOEHRIQHSA-N 415.456 2.452 0 40 HEAB CCN(CC)S(=O)(=O)N1CCN(Cc2cc(Cl)c3c(c2)OCCCO3)CC1 72391767 WSAHQSOSFFKWSN-UHFFFAOYSA-N 417.959 2.206 0 40 HEAB COCCN(C)C[C@@H]1CO[C@]2(CCCN(C(=O)c3nn(C)c4ccccc34)C2)C1 96228491 RKVOSAMHVZNAQF-VGOFRKELSA-N 400.523 2.163 0 40 HEAB CNS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cc(Cl)ccc2OC)c1 223007897 YSSWOFIOZUEISM-UHFFFAOYSA-N 404.897 2.366 0 40 HEAB COc1ccc(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 224320831 CBBRCRTWEJICHM-UHFFFAOYSA-N 418.515 2.217 0 40 HEAB O=C(Nc1nnc(S(=O)(=O)NCCOCc2ccccc2)s1)c1ccccc1 225147019 GLRSYLDQDYXTGF-UHFFFAOYSA-N 418.500 2.286 0 40 HEAB CCOC(=O)c1ccc(NC(=O)C[C@H](NS(C)(=O)=O)c2ccc(OC)cc2)cc1 225956484 BIONEHIPGXNSDW-SFHVURJKSA-N 420.487 2.491 0 40 HEAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCCN2CCCC[C@H]2C)C(C)C)c1 245224802 FEQQPXLECBVUBP-UZLBHIALSA-N 405.539 2.449 0 40 HEAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCCn1ccnc1 257244529 ILTSDVNSBIYEOW-JOCHJYFZSA-N 408.506 2.096 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC[C@@H]3CCCO3)C2)cc1C 408557276 GFASQZYKJGBOJF-SJORKVTESA-N 410.536 2.090 0 40 HEAB CCN1C(=O)/C(=C/c2cc(I)c(O)c(OC)c2)N(C)C1=S 409037952 UZRZCDLMEVGOCL-POHAHGRESA-N 418.256 2.425 0 40 HEAB O=C(c1ccc(Cl)cc1)N1CC[C@H](O)[C@@](O)(CNCCc2ccc(F)cc2)C1 585284606 MDMKHYXDMYGYRM-PZJWPPBQSA-N 406.885 2.249 0 40 HEAB NS(=O)(=O)c1ccc(CC(=O)N[C@@H](c2cccs2)C2(CO)CCC2)s1 1570788142 GTYXNZGCDBZGAB-HNNXBMFYSA-N 400.547 2.020 0 40 HEAB O=C(Cn1c(=O)n(C[C@H]2CCCO2)c(=O)c2sccc21)Nc1cccc(F)c1 1775968140 KEZRKJAKRLXEJN-CQSZACIVSA-N 403.435 2.182 0 40 HEAB O=C1[C@@H](N2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)CCN1CC(F)(F)F 1888868647 XPSSBXQGVQHILL-INIZCTEOSA-N 409.456 2.128 0 40 HEAB Cc1cc(C)n(-c2cc(N3CCN(Cc4nnc(C(F)(F)F)o4)CC3)ncn2)n1 2087146131 BAPKBTODKFDNTD-UHFFFAOYSA-N 408.388 2.003 0 40 HEAB Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCc1ccco1 4148118 CRIQXMQVALIULC-UHFFFAOYSA-N 415.500 2.241 0 40 HEAB COc1cccc(OC)c1C(=O)Nc1sc2c(c1C(N)=O)CCN(C(C)=O)C2 4275142 FJYMUGBADNVKJH-UHFFFAOYSA-N 403.460 2.021 0 40 HEAB CCOC(=O)[C@H](NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)[C@H](C)O 4771019 RKCCPANIHQFLIY-NYDVKKBQSA-N 414.433 2.025 0 40 HEAB COc1ccc(CN(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)cc1 4861374 AQFGOTWYWHACBG-UHFFFAOYSA-N 417.531 2.430 0 40 HEAB COc1ccc(-c2nnc(NC(=O)CS(=O)(=O)c3ccccc3)o2)cc1OC 5372573 INLHZFHZARKGQS-UHFFFAOYSA-N 403.416 2.166 0 40 HEAB COc1ccc(NC(=O)CCc2ccccc2)cc1S(=O)(=O)N1CCOCC1 5578785 UUWCDYQWLCOMSN-UHFFFAOYSA-N 404.488 2.287 0 40 HEAB O=C(CSc1nnc(Cc2ccccc2)o1)NN1C(=O)NC2(CCCCC2)C1=O 6544023 WBWSVZYWKPVSLG-UHFFFAOYSA-N 415.475 2.038 0 40 HEAB COc1ccccc1CNC(=O)[C@@H](C)OC(=O)CCN1C(=O)COc2ccccc21 8256075 RFXZJUFXTSGVPN-OAHLLOKOSA-N 412.442 2.059 0 40 HEAB Cc1ccc(C(=O)CCC(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)cc1 8929679 VRSIJAGFULEYHH-UHFFFAOYSA-N 401.440 2.346 0 40 HEAB Cc1ccc(S(=O)(=O)NC[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)c(C)c1 9037605 JCFXFAPNFDQGBQ-HNNXBMFYSA-N 402.472 2.364 0 40 HEAB Cc1ccc(N2C(=O)N(CC(=O)c3ccc(NS(C)(=O)=O)cc3)C(=O)[C@H]2C)cc1 9367426 DJQSCTNIHRBODQ-CQSZACIVSA-N 415.471 2.407 0 40 HEAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9477518 VDSBNDZWCVYVEH-OAHLLOKOSA-N 422.485 2.400 0 40 HEAB C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)c1ccc(S(N)(=O)=O)cc1 9740286 FDXSOLICPNOXGM-JTQLQIEISA-N 408.423 2.392 0 40 HEAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1C 9951568 ZGVKVBARMJIZKM-NSHDSACASA-N 421.504 2.150 0 40 HEAB CC(=O)NCCNC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 10028022 IPSGUVZJEOURAF-UHFFFAOYSA-N 413.858 2.146 0 40 HEAB Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1ccccc1C(=O)N1CCOCC1 10112799 RLDUVZPWOWWARC-UHFFFAOYSA-N 417.487 2.091 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3nncs3)cc2)cc1 12741079 REMUUKVZRYWQMX-UHFFFAOYSA-N 416.484 2.472 0 40 HEAB C[C@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12780271 WJBCKLUPZOJGPC-OAHLLOKOSA-N 423.485 2.439 0 40 HEAB COC(=O)/C=C/c1ccc(OCC(=O)NC[C@@H]2COc3ccccc3O2)c(OC)c1 12789569 IIKGNMDYOMOJKS-XAVKZTDYSA-N 413.426 2.216 0 40 HEAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NCCOc1ccc(Cl)cc1 12896391 NIWGGDLTVQYOQK-LBPRGKRZSA-N 400.859 2.341 0 40 HEAB O=C(Cn1nnn(-c2ccccc2)c1=O)N1CCC[C@H](c2nc3ccccc3s2)C1 12908410 UZCJWLBLOLACNW-HNNXBMFYSA-N 420.498 2.445 0 40 HEAB COc1ccc(-c2nc(CN3CCN(C(=O)c4nccnc4N)CC3)cs2)cc1 12972630 RGPPTIDEIXVVAT-UHFFFAOYSA-N 410.503 2.149 0 40 HEAB CC(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC(C)C)[C@H]1c1ccc2c(c1)OCO2 13387766 QWYGVISYQCTGHW-WEMPKCCASA-N 420.458 2.358 0 40 HEAB COc1cccc2[nH]c(C(=O)NCC(=O)N3CCN(Cc4ccccc4)CC3)cc12 13730810 TWUBSXOYFPXIIU-UHFFFAOYSA-N 406.486 2.251 0 40 HEAB CS(=O)(=O)NCCc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1 17259633 VJLFSRNWXFSQBN-UHFFFAOYSA-N 400.456 2.299 0 40 HEAB COc1ccc(CCNC(=O)[C@@H]2[C@@H]3C(=O)Nc4ccccc4C(=O)[C@@]32C)cc1OC 19576280 FFNHCSQPBFLPOC-YCRNBWNJSA-N 408.454 2.450 0 40 HEAB CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@H]2CCN(C(=O)c3ccccn3)C2)n1 19694732 KNRWQULHODNOKO-KRWDZBQOSA-N 416.485 2.333 0 40 HEAB CN1CCN(C(=O)c2cc(-c3ccc(F)cc3)n(C)n2)C[C@H](Cc2ccccn2)C1=O 19696837 QSVYRRSLVHMGNK-KRWDZBQOSA-N 421.476 2.394 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)c(C)c1 20107583 NREATXCDLBXFDA-SFHVURJKSA-N 418.471 2.337 0 40 HEAB COc1ccccc1OCCNC(=O)c1nc(-n2cnnc2)ccc1Br 21721282 ZEIWTVRZIDVRDV-UHFFFAOYSA-N 418.251 2.242 0 40 HEAB O=C1[C@@H]2CCCC[C@H]2C(=O)N1CN1CCN(Cc2nc(-c3cccs3)no2)CC1 23254255 MXAZCMJOSVLWGX-HUUCEWRRSA-N 415.519 2.048 0 40 HEAB Cc1ccc(CNC(=O)[C@H](C)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1 24925905 AOCJXHHMZUDPEB-SFHVURJKSA-N 412.509 2.395 0 40 HEAB O=C(Cn1cc(Br)c(=O)[nH]c1=O)NCC1(c2ccccc2)CCCCC1 25251211 HEZNBUHOIKIFSC-UHFFFAOYSA-N 420.307 2.317 0 40 HEAB C[C@@H](NC(=O)CSc1nnc(-c2cccs2)n1CCC(N)=O)c1ccco1 27227146 GUOSYKLHINJDDT-LLVKDONJSA-N 405.505 2.445 0 40 HEAB C[C@H](NC(=O)CSc1nnc(-c2cccs2)n1CCC(N)=O)c1ccco1 27227150 GUOSYKLHINJDDT-NSHDSACASA-N 405.505 2.445 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1CC(=O)NCc1cccs1 28721695 QDMLEMKOACKFAQ-NRFANRHFSA-N 423.542 2.340 0 40 HEAB CN1C(=O)c2ccc(C(=O)N3CCC[C@H](c4nnc5n4CCCCC5)C3)cc2C1=O 32760611 RLGVUUXIQOUIQJ-HNNXBMFYSA-N 407.474 2.250 0 40 HEAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCN(C)c1ccccc1 32986240 JIEYHBKNVOFMGG-NRFANRHFSA-N 415.559 2.406 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1C 34859753 LRQLVVOJGRHUOJ-UHFFFAOYSA-N 403.504 2.023 0 40 HEAB COC(=O)c1ccc(COC(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)o1 39211069 RAIOHNUOXRTAPI-QGZVFWFLSA-N 409.460 2.421 0 40 HEAB CCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(CN(CC)C(C)=O)c2)C1 40133729 QUWYJBHRZNKIPJ-GOSISDBHSA-N 409.552 2.445 0 40 HEAB COc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)c1OC 40268769 NOCSWLHCYHGWEW-CYBMUJFWSA-N 405.418 2.110 0 40 HEAB O=C1C[C@H](c2noc(CN3CCN(c4ccccn4)CC3)n2)CN1c1ccc(F)cc1 42382957 DBGGEGWELJRKCM-INIZCTEOSA-N 422.464 2.446 0 40 HEAB CN(C)C[C@@H](CNC(=O)Nc1ccc(S(C)(=O)=O)cc1)[C@@H](O)c1ccccc1 43417389 BXIPUSUOOMGYIH-APWZRJJASA-N 405.520 2.123 0 40 HEAB O=C(Nc1ccccc1N1CCCCCC1)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 48288282 SIXHLGNCSHFBNJ-DLBZAZTESA-N 419.547 2.041 0 40 HEAB O=S1(=O)CC[C@H](N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)C1 58176612 BFMGPVWAMQQFTA-KRWDZBQOSA-N 409.515 2.001 0 40 HEAB O=C(CNC(=O)N1CCN(c2ccccn2)CC1)Nc1cccc(Br)c1 61718352 IUMFRIVXRAAOGA-UHFFFAOYSA-N 418.295 2.314 0 40 HEAB CC(C)CCN1CC(=O)N(c2ccc(Br)cc2)[C@H]2CS(=O)(=O)C[C@@H]21 63376315 XZCIXOWDCALKMF-HOTGVXAUSA-N 415.353 2.309 0 40 HEAB O=C(CCn1cnnn1)NC1CCN(CC2(c3cccc(F)c3)CCCC2)CC1 72393447 USFYXYXIIMSBBW-UHFFFAOYSA-N 400.502 2.295 0 40 HEAB CCOC(=O)C1=C(COC(=O)[C@@H]2C[C@@H]2c2cccc(Br)c2)NC(=O)NC1 84792400 BCPXBTXNUDNDKQ-CHWSQXEVSA-N 423.263 2.226 0 40 HEAB CN(Cc1ccnc(N(C)C)n1)C(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1 95464840 CBNGEZZTMWUAFO-UHFFFAOYSA-N 402.398 2.108 0 40 HEAB COC(=O)[C@H](CC(C)C)NC(=O)COC(=O)c1cc(N(C)C)nc2ccccc12 95942930 QJBHFAKEGOAERM-KRWDZBQOSA-N 401.463 2.162 0 40 HEAB COCc1cc(=O)c(O)c([C@@H](CC(=O)OC)c2cc3cccc4c3n(c2=O)CC4)o1 96115153 WEISBRXZRNWDAG-HNNXBMFYSA-N 411.410 2.058 0 40 HEAB biogenic C[C@@H](C(=O)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)n1ccnc1 97152414 NWVSQQKCFKNDTE-RGZVIEDOSA-N 414.443 2.026 0 40 HEAB O=C1[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1cnn(COc2ccc(Br)cc2)c1 101591337 GVJCZPYNNCJCNC-VGWMRTNUSA-N 418.247 2.349 0 40 HEAB CC(C)(C)OC(=O)[C@@H](NC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccccc1 101716627 YGQRMYYZAQHXCL-JZXOWHBKSA-N 400.475 2.361 0 40 HEAB CCOc1ccccc1NC(=O)COC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O 102128439 QSFDHXZBOOTZNJ-GASCZTMLSA-N 402.447 2.132 0 40 HEAB COc1ccc(N2C(=O)C[C@@H](N3CCN(Cc4cccs4)CC3)C2=O)c(OC)c1 102701030 BDPPEDUXSAXQRV-GOSISDBHSA-N 415.515 2.215 0 40 HEAB COc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1Cl 224266623 ZXYXGDOGHSCDRL-UHFFFAOYSA-N 412.895 2.408 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)NC[C@H]3CCCN4CCCC[C@H]34)CC2=O)c(OC)c1 225416232 ZRKBYTNENHBEQG-ZIFCJYIRSA-N 415.534 2.437 0 40 HEAB CCc1ccc(N([C@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)cc1 260907960 VATLLXWNQXHWOH-CRAIPNDOSA-N 418.515 2.360 0 40 HEAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4C3)cc1 408656130 LSDOFKJGDRVGSS-MWMOWRLXSA-N 415.442 2.323 0 40 HEAB O=C(c1c[nH]nc1-c1ccc2c(c1)OCCO2)N1C[C@@H]2C[C@@H](C1)[C@H]1CCCC(=O)N1C2 524731143 LJCAZWZVBGZWBJ-QILLFSRXSA-N 422.485 2.321 0 40 HEAB CCN(CC)CC(=O)Nc1cccc(NC(=O)c2cnn(-c3ccccn3)c2N)c1 557014353 QDRNMBCJPOHSAX-UHFFFAOYSA-N 407.478 2.382 0 40 HEAB C[C@@H]1CCN(C[C@H]2CC3(CCN(S(=O)(=O)Cc4ccccc4)CC3)CO2)C[C@H]1O 585105136 ZCYKQSSMODTAMS-HMXCVIKNSA-N 422.591 2.090 0 40 HEAB COCC(=O)N1CCN(C2CCCCC2)C[C@@](O)(COc2cccc(F)c2F)C1 585287584 PCYGHAOWODELOC-NRFANRHFSA-N 412.477 2.198 0 40 HEAB CNC(=O)CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(C(=O)OC)nc1 609738620 WQOGWIRZHXLTFU-UHFFFAOYSA-N 409.364 2.275 0 40 HEAB Cn1cnc2ncnc(N3CCN(c4cc(C(F)(F)F)nc(C5CC5)n4)CC3)c21 1888880037 MHLUONRCLGZADR-UHFFFAOYSA-N 404.400 2.376 0 40 HEAB COC(=O)NCCc1cc(OC)c(OC)cc1S(=O)(=O)NCc1ccccc1 4727401 OHJYOPGOISXFJE-UHFFFAOYSA-N 408.476 2.081 0 40 HEAB O=C(OC[C@@H]1OCO[C@@H]2[C@H](COC(=O)c3ccccc3)OCO[C@H]12)c1ccccc1 5063371 OJFZAXIQCSQPEE-VNTMZGSJSA-N 414.410 2.183 0 40 HEAB O=C(NCc1nnc2ccccn12)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 7898593 ICYIHQOHXQVAIP-UHFFFAOYSA-N 407.455 2.460 0 40 HEAB O=C(NCc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12 8297279 PPZYFNDZHHJHFV-RAUXBKROSA-N 421.457 2.183 0 40 HEAB biogenic,in-vitro CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C[C@H]3C=CCC3)CC2)cc1 8303100 JYXYFXHVEGWREW-INIZCTEOSA-N 406.504 2.053 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1OC 9036405 IIJRQXXUSIJQCM-CYBMUJFWSA-N 408.451 2.174 0 40 HEAB Cc1ccc(S(=O)(=O)NC[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1C 9037600 YGQLVSJOPJIQDC-OAHLLOKOSA-N 402.472 2.364 0 40 HEAB COCCCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)NC3CCCCC3)cc2C1=O 9700893 QXAOXYBUGGTDHS-CQSZACIVSA-N 416.474 2.313 0 40 HEAB CC(=O)c1ccc(NC(=O)c2cn(C)c3c(=O)n(-c4ccccc4)c(=O)[nH]c23)cc1 9819788 JEEDFMCLJFPSIT-UHFFFAOYSA-N 402.410 2.472 0 40 HEAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3ccc(OC(F)F)c(OC)c3)ccc21 10440923 QVPJZXCZJJOZBT-UHFFFAOYSA-N 419.384 2.250 0 40 HEAB O=C(CCC(=O)c1ccc2c(c1)OCCO2)OCc1cc(=O)n2ccsc2n1 11138218 OPFQCQNBAZWQQS-UHFFFAOYSA-N 400.412 2.234 0 40 HEAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@@H](C)c3cccs3)C2=O)cc1OC 11590529 JEHOGSAMANTRBT-FKIZINRSSA-N 417.487 2.410 0 40 HEAB CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1 13056089 OCUMIKXXYWVLRJ-UHFFFAOYSA-N 402.520 2.073 0 40 HEAB Cc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc(Br)cc2)CN=3)o1 13115788 ORPDFUXGDRWMSC-NVNXTCNLSA-N 404.289 2.457 0 40 HEAB CCS(=O)(=O)N(CC(=O)Nc1cccc(OC)c1)c1ccc2c(c1)OCCO2 14397693 IDHPUTFZUCUWQU-UHFFFAOYSA-N 406.460 2.261 0 40 HEAB O=C(Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O)Nc1ccc2c(c1)OCCO2 15669697 YQSSHVVXWXLULQ-UHFFFAOYSA-N 421.409 2.091 0 40 HEAB CCN(CC)C(=O)[C@H](C)N1CC[C@]2(CCC1=O)CNC(=O)c1cc(C)ccc1O2 19526145 OFHWTKYKMIDYJU-KSFYIVLOSA-N 401.507 2.125 0 40 HEAB COc1ccccc1CN1CCc2c(nc([C@@H]3CCN(C(=O)C4CC4)C3)[nH]c2=O)C1 19570664 RHLMTFCEBDASMN-QGZVFWFLSA-N 408.502 2.063 0 40 HEAB COC(C)(C)C(=O)N1CC[C@@H](c2c(C(=O)NCCN(C)C)sc3ncccc23)C1 19702082 WMYNZLIWXGFSHO-CQSZACIVSA-N 418.563 2.329 0 40 HEAB CCN1CCN(C(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)CC1 19899316 CLPNKWJIKKXCLI-UHFFFAOYSA-N 415.559 2.262 0 40 HEAB NS(=O)(=O)c1ccc(CNC(=O)Cn2ccc3cc(Br)ccc32)cc1 20728203 MGUPHCPKTPBETP-UHFFFAOYSA-N 422.304 2.368 0 40 HEAB COc1ccc(NC(=O)C[C@@H]2N=C(NC(=N)Nc3ccccc3)N=C2O)c(OC)c1 22607422 OSVQXEWZXNDMGC-HNNXBMFYSA-N 410.434 2.364 0 40 HEAB COc1ccc(OC)c(NC(=O)C(=O)NCC2CCN(Cc3ccco3)CC2)c1 23127461 GCHNMIFTUUBMGW-UHFFFAOYSA-N 401.463 2.264 0 40 HEAB COC(=O)c1n[nH]c2ccc(NC(=O)c3cccc(N4CCCS4(=O)=O)c3)cc12 25017685 ZSTQBFHSSYIYCW-UHFFFAOYSA-N 414.443 2.142 0 40 HEAB Cc1cc(=O)c(C(=O)Nc2ccc(OCC(=O)N(C)C)cc2)nn1-c1ccccc1 25657500 GKWFTTKXGYSCCL-UHFFFAOYSA-N 406.442 2.260 0 40 HEAB Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)Nc1cccc(NS(N)(=O)=O)c1 32754172 WKQLHFOYXVHMFJ-SFHVURJKSA-N 418.519 2.394 0 40 HEAB COC(=O)C[C@@H](NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)c1ccc(C)cc1 32821090 AWCNDNORPMBPCG-GOSISDBHSA-N 416.499 2.351 0 40 HEAB CN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)CC1 34849367 WNFFXPLCTSETSW-ZDUSSCGKSA-N 420.362 2.168 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCN(C[C@H](O)COc3ccccc3F)CC2)cc1 34887439 DCXOHDCEBGOJAR-SFHVURJKSA-N 422.522 2.270 0 40 HEAB COc1cccc(C(=O)NC2CCN(C(=O)CCn3c(C)csc3=O)CC2)c1 40090966 TVQWSMNEWDCBLY-UHFFFAOYSA-N 403.504 2.038 0 40 HEAB CCOc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccccc4F)ncn3n2)cc1 51316948 BMTONHJHFBAAIG-UHFFFAOYSA-N 421.432 2.412 0 40 HEAB COc1ccc(NCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c(C)c1 58300352 MKTMYZBLPUPPIA-UHFFFAOYSA-N 419.503 2.075 0 40 HEAB COc1ccc2nnc(CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)n2n1 71285922 ZNGSCASGPIYGAJ-UHFFFAOYSA-N 400.870 2.068 0 40 HEAB O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)O[C@H]1CCS(=O)(=O)C1 71881724 PBNAHGDRRJDYNO-CABZTGNLSA-N 409.407 2.239 0 40 HEAB Cc1cccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2S(C)(=O)=O)c1 89669371 MKQBCZVYIRUXFZ-GOSISDBHSA-N 407.517 2.477 0 40 HEAB C[C@H](CCNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)[S@](C)=O 89895518 CVRDEDCDLDKTJX-OIRASMEMSA-N 400.547 2.436 0 40 HEAB Cc1noc(CN2CCN(C(=O)[C@H]3CCCC[C@]3(C)NC(=O)OC(C)(C)C)CC2)n1 95451706 LSFZJJLPTASZOL-IERDGZPVSA-N 421.542 2.496 0 40 HEAB O=C(N[C@@H](C(=O)O)c1ccc(F)cc1F)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 95989724 LKIHSMDECQRBOG-QGZVFWFLSA-N 421.356 2.265 0 40 HEAB O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2)c1cc(-c2ccccn2)n[nH]1 96115536 LLAZLYSKVNIZTA-SFHVURJKSA-N 402.414 2.281 0 40 HEAB biogenic Cc1cnc(N2C[C@H]3C[C@H]4[C@](C2)(CN(Cc2ccc(Cl)cc2)S4(=O)=O)O3)nc1 96263999 WTXKZMTVLGJAFB-AOIWGVFYSA-N 420.922 2.000 0 40 HEAB O=C(COC(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)cc1 106550977 BWQFCTRSCNPGMJ-YDOWWZDFSA-N 404.850 2.243 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)NCCOc2cccc(C)c2C)Oc2ccccc21 223935482 YUOVSFKPEJAXGC-FQEVSTJZSA-N 418.515 2.416 0 40 HEAB COc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NC[C@@H]3CCCO3)cc2)cc1 224438437 MKPFWMIKEDLWGU-IBGZPJMESA-N 418.515 2.425 0 40 HEAB O=C(NCc1ccc2c(c1)CCCO2)[C@H]1[C@@H]2C(=O)N(C3CCCC3)C[C@@]23C=C[C@H]1O3 247478007 HYGNWPDSOIOGPV-CTVDGRRTSA-N 408.498 2.352 0 40 HEAB O=C(NCc1ccc2c(c1)CCCO2)[C@@H]1[C@@H]2C(=O)N(C3CCCC3)C[C@@]23C=C[C@H]1O3 247478014 HYGNWPDSOIOGPV-WHLIWEHUSA-N 408.498 2.352 0 40 HEAB CC(=O)N[C@@H]1[C@H](Oc2ccc(Cl)cc2Cl)O[C@@H]2COC(C)(C)O[C@H]2[C@H]1O 247921876 HMPPVFBSLHSKFR-LYYZXLFJSA-N 406.262 2.114 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@H](c2ccco2)N2CCSCC2)cc1 253398466 HFSROLZBVJEXSU-QGZVFWFLSA-N 409.533 2.306 0 40 HEAB CS(=O)(=O)N1CCCC[C@H]1c1nnc(C2CCN(Cc3cccnc3)CC2)o1 257250867 JOJLLZWUPVGPNT-KRWDZBQOSA-N 405.524 2.331 0 40 HEAB CCc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2cccc(C)c2)C1 408656665 NYKCMZCJWMVFFO-GOSISDBHSA-N 423.469 2.233 0 40 HEAB COc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2)n1C 409175585 SNBPXVFURVPHEV-UHFFFAOYSA-N 411.487 2.485 0 40 HEAB CCCNC(=O)CSC(Nc1ccc(Cl)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 409370315 OTNIGSSTVNYPSE-UHFFFAOYSA-N 424.910 2.273 0 40 HEAB COc1cccc(CCNC[C@@]2(O)CN(C(=O)c3ccc(Cl)cc3)CC[C@@H]2O)c1 585285157 OODNKMFIHHVLEJ-RBBKRZOGSA-N 418.921 2.119 0 40 HEAB C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3nc[nH]n3)CC2)C(=O)N1 643571387 KFRXWFGPJAVJJJ-MRXNPFEDSA-N 411.506 2.337 0 40 HEAB CCN1OC2(CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)CC1=O 1549161237 FXVKEABHTJQFIY-UHFFFAOYSA-N 408.398 2.292 0 40 HEAB O=C(NC[C@@H](O)c1ccc(-n2cccn2)cc1)C(=O)Nc1ccc(F)c(Cl)c1 1889073528 PCKWVZPYLDQZLT-QGZVFWFLSA-N 402.813 2.453 0 40 HEAB CCOc1ccc(N2C(=O)C[C@]3(CC(C(=O)OCc4ccccc4)=NN3)C2=O)cc1 811038 KWJWEDYCTKHSGC-JOCHJYFZSA-N 407.426 2.180 0 40 HEAB COC(=O)c1ccc(-n2nnnc2SCC(=O)c2ccc(NC(C)=O)cc2)cc1 932119 YQHLLAUYOPICAR-UHFFFAOYSA-N 411.443 2.382 0 40 HEAB COCCCn1c(C)cn2c3c(=O)n(Cc4cc(C)ccc4C)c(=O)n(C)c3nc12 4251084 CCYOKKUGTYGYNX-UHFFFAOYSA-N 409.490 2.159 0 40 HEAB COC(=O)C1=C(CSc2nnc(N)s2)NC(=O)N[C@@H]1c1ccc(C)cc1C 4436494 BMQIRFDLZWWHGU-CYBMUJFWSA-N 405.505 2.310 0 40 HEAB Nc1nc(CCC(=O)OCC(=O)Nc2ccc(F)cc2)nc(Nc2ccccc2)n1 6590207 CPAQTOGGKOUZHK-UHFFFAOYSA-N 410.409 2.451 0 40 HEAB COC(=O)c1ccc(COC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)o1 7981959 DHUYVECLRBRRJO-FKIZINRSSA-N 406.435 2.246 0 40 HEAB CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)N(CCC(N)=O)c1ccc(F)cc1 8940122 DAIHQGHORYVSGU-UHFFFAOYSA-N 420.872 2.258 0 40 HEAB Cc1c(CC(=O)NC[C@H](O)CO)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 9341165 WTUIRSYHPPRTCL-INIZCTEOSA-N 415.486 2.141 0 40 HEAB O=S(=O)(NCCOc1ccc2nnc(-c3ccccc3)n2n1)c1cccs1 11694538 UOYGXUASYFSPPH-UHFFFAOYSA-N 401.473 2.210 0 40 HEAB CC[C@@H](C)N(C(=O)COC(=O)c1nc(Cl)ccc1Cl)[C@@H]1CCS(=O)(=O)C1 11710736 ZVFWWTAOIUUKFZ-GHMZBOCLSA-N 423.318 2.359 0 40 HEAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 12143603 HWAMMDQGIAAPNV-INIZCTEOSA-N 410.455 2.071 0 40 HEAB CCCCn1c(N)c(N(CCC(C)C)C(=O)c2c(CC)noc2C)c(=O)[nH]c1=O 12859443 YNBWEEJGBPVRQG-UHFFFAOYSA-N 405.499 2.471 0 40 HEAB CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)N1CC(=O)Nc2ccccc21)[C@H](C)CC)C(=O)O 12889788 YIUVWIYYICLYRK-QISBLDNZSA-N 418.494 2.185 0 40 HEAB biogenic O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 12933764 IOQJRQISHQONJM-WBVHZDCISA-N 414.483 2.453 0 40 HEAB CCOC(=O)c1c(NC(=O)Cn2c(=O)ccn(CC)c2=O)sc2c1CC[C@@H](C)C2 13009722 ONRAFSJAHJYCCE-GFCCVEGCSA-N 419.503 2.032 0 40 HEAB CCCCn1nc(C)c(/C=C/C(=O)N2CCN(CC(=O)NC3CC3)CC2)c1Cl 14168298 FKSCRZKKBKSIMO-BQYQJAHWSA-N 407.946 2.081 0 40 HEAB COc1cc(CN2CCN(C(=O)[C@H](C)n3cc(Cl)cn3)CC2)cc(OC)c1OC 19079147 UGULPDMQKUEAGW-AWEZNQCLSA-N 422.913 2.468 0 40 HEAB COc1ccccc1CN1CCc2nc([C@@H]3CCN(C(=O)C4CC4)C3)nc(O)c2C1 19570566 NJJWZDDZOBYLGF-QGZVFWFLSA-N 408.502 2.475 0 40 HEAB COc1ccc(CN(Cc2ccnc(N3CCN(C)CC3)n2)C[C@@H]2CCCO2)cc1 19590141 YNYIDCGNLCZRAC-QFIPXVFZSA-N 411.550 2.418 0 40 HEAB Cc1ccc([C@@H](CNC(=O)c2cccc(-n3nnnc3C)c2)N2CCOCC2)cc1 19662356 SSMHOZWYEFILID-OAQYLSRUSA-N 406.490 2.082 0 40 HEAB COc1cccc(-c2cnc(N(C)C)nc2[C@H]2CN(C(=O)Cn3cccn3)CCO2)c1 19692687 QSRSDOCMFIHYNC-LJQANCHMSA-N 422.489 2.015 0 40 HEAB C[C@@H](NC(=O)c1ccc(=O)n(CC(=O)N2CCCCC2)c1)c1nc2ccccc2[nH]1 19749227 GSTAXPRNIQSAHA-OAHLLOKOSA-N 407.474 2.228 0 40 HEAB COc1ccc([C@@H](O)[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(CO)c1OC 19909170 BHLLOBXLOWXZDQ-RTBURBONSA-N 417.458 2.196 0 40 HEAB biogenic,in-vitro COc1ccc(N(CC(=O)N[C@H](C)c2ccc(F)cc2)S(C)(=O)=O)cc1OC 20110209 IOOOLIMIQDZWQC-CYBMUJFWSA-N 410.467 2.486 0 40 HEAB COc1ccc(CNS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)cc1OC 20493672 LIXACXYNZNSYBO-UHFFFAOYSA-N 420.487 2.318 0 40 HEAB Cc1cc(C)nc(-n2nc(C)c(CC(=O)NC[C@H]3COc4ccccc4O3)c2C)n1 24564376 QIMXWABOJFASFZ-KRWDZBQOSA-N 407.474 2.395 0 40 HEAB Cn1c(=O)c2cc(C(=O)N[C@@H](c3ccccc3)c3cccs3)cnc2n(C)c1=O 25607392 HTSMJKIVERHKCB-KRWDZBQOSA-N 406.467 2.213 0 40 HEAB Cc1nc(C)c(CC(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c(=O)[nH]1 31215937 PPJHNMMNCBUQNB-UHFFFAOYSA-N 408.424 2.292 0 40 HEAB O=C(Cc1ccccc1)N1CCC[C@H](C(=O)N2CCN(Cc3ccncc3)CC2)C1 32816272 IUUSPIFOWUUJLA-QFIPXVFZSA-N 406.530 2.207 0 40 HEAB CC1(C)NC(=O)N(Cc2ccc(CNS(=O)(=O)c3ccc(F)cc3F)cc2)C1=O 32927740 HHUPPLLYCDRIFB-UHFFFAOYSA-N 423.441 2.274 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@@H](CCSC)NC(=O)c2ccccc2OC)CC1 32998165 VLGMPSSZRLUOGI-QGZVFWFLSA-N 422.547 2.348 0 40 HEAB CN(CC(=O)NC[C@@H](c1ccccc1Cl)N1CCOCC1)C(=O)c1ccco1 36396310 FOMMOBIJZXWTHK-KRWDZBQOSA-N 405.882 2.195 0 40 HEAB O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)NC(=O)NCc1ccco1 36405698 WPQLUHGCJSUTIA-UHFFFAOYSA-N 410.396 2.446 0 40 HEAB CC(C)(C)NC(=O)N1CCC(CNC(=O)C(=O)NCc2ccccc2Cl)CC1 43941576 HRZNIBWGARLKLA-UHFFFAOYSA-N 408.930 2.293 0 40 HEAB O=c1n(Cc2ccccc2F)nc2ccc(S(=O)(=O)N3CCCCCC3)cn12 49408040 DQVHWWBKTDCSNY-UHFFFAOYSA-N 404.467 2.248 0 40 HEAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2C)c1OC 57416876 HCICKANNTCGNCJ-UHFFFAOYSA-N 405.501 2.421 0 40 HEAB CCc1nnc2c(=O)n(CC(=O)Nc3ccc(OC)cc3OC)c3ccccc3n12 64871550 FUGDRBUYBKUYAK-UHFFFAOYSA-N 407.430 2.263 0 40 HEAB COCCNC(=O)c1nnn(-c2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)n1 71002509 OVSRQNOYLMYUBQ-UHFFFAOYSA-N 418.816 2.083 0 40 HEAB COc1cccc(CNC(=O)Nc2ccc(S(=O)(=O)NC3CC3)cc2)c1OC 72309641 YYGSAULUDDHSLV-UHFFFAOYSA-N 405.476 2.466 0 40 HEAB C[C@@H](C(=O)N1CCC[C@]2(C1)NC(=O)c1ccccc1N2)c1n[nH]c(=O)c2ccccc12 72347547 AONIXYBOUUOSQA-QKFKETGDSA-N 417.469 2.201 0 40 HEAB O=S(=O)(c1cn[nH]c1)N1CCN(Cc2ccccc2)C[C@@H](Cc2ccccn2)C1 72355245 VSXZSNHDKYUTRZ-LJQANCHMSA-N 411.531 2.170 0 40 HEAB Fc1ccc(-c2nnc(SCCn3ccnc3)n2CCN2CCOCC2)cc1 89793872 PQYUVAUTCPJKDC-UHFFFAOYSA-N 402.499 2.405 0 40 HEAB C[C@H](c1ccccc1Cl)N1CCN(C(=O)CCC[C@@]2(C)NC(=O)NC2=O)CC1 89905796 POMLLBLHRGUPEP-JLTOFOAXSA-N 406.914 2.314 0 40 HEAB CC1CCN(Cc2ccc(CNC(=O)CCC[C@]3(C)NC(=O)NC3=O)cc2)CC1 89929977 YIMABFFZIMMNCW-QFIPXVFZSA-N 400.523 2.303 0 40 HEAB CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)NCCc1ccc(OCC(=O)O)cc1 95425570 FRAUYJQEJNYFGP-NRFANRHFSA-N 410.470 2.345 0 40 HEAB Cc1ccc(-c2nn3c(nc2=O)-c2ccccc2N2C(=O)CC[C@]23C(=O)O)cc1C 95469537 AWMITMGFHRFZEU-QFIPXVFZSA-N 402.410 2.467 0 40 HEAB O=C(CN1CCCS1(=O)=O)N1CCCCC[C@H]1c1noc(-c2ccccc2)n1 96001349 HHSZKISEZGCMTN-INIZCTEOSA-N 404.492 2.216 0 40 HEAB O=C(NCCCN1CCOCC1)[C@@H]1Cc2ccccc2CN1Cc1ccc(O)cc1 199407488 QVAWNOKQIMOQHT-QHCPKHFHSA-N 409.530 2.158 0 40 HEAB COc1ccc(N([C@@H](C)C(=O)NCCOc2ccccc2C)S(C)(=O)=O)cc1 223696807 XXJVPVMRRIIVHK-INIZCTEOSA-N 406.504 2.353 0 40 HEAB CSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)s1 225542864 GEXDKXJAJZDMBY-SNVBAGLBSA-N 416.525 2.439 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2cccc(OC(C)C)c2)cc1 225806949 IKMFDIRBOCFOEL-UHFFFAOYSA-N 406.504 2.419 0 40 HEAB C[C@@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NC[C@@H]2CCCO2)n1 225907672 XXDZWDRFTQGWGM-CVEARBPZSA-N 420.583 2.157 0 40 HEAB CC(C)(C)CC(=O)N1CCN2[C@@H](C1)CN(S(=O)(=O)c1ccccc1)CC2(C)C 253397514 FTBQLRNMTYNYLS-KRWDZBQOSA-N 407.580 2.419 0 40 HEAB biogenic,in-vitro CCn1cc(C(=O)N(C)[C@H]2CC[C@@](CNC(C)=O)(c3ccccc3)CC[C@@H]2O)cn1 257251248 JPZQGBLFAHFQOQ-QNWVGRARSA-N 412.534 2.353 0 40 HEAB CCCCCC[C@H](C)/C=C(C)/C=C/C(=O)N[C@@H]1CC2(O[C@@H]1O)[C@@H]1O[C@@H]1C(=O)[C@@H]1O[C@H]12 299888435 JHTWWPWUODMKEO-PMLCIWRFSA-N 419.518 2.175 0 40 HEAB CCC[C@@H]1N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2C(C)=C1C(=O)OCC 408732207 PKWIKAYTJGEDDU-FMNVXAMXSA-N 416.499 2.049 0 40 HEAB C[C@]1(c2cccc(-c3noc(CN4C(=O)CCc5ccccc54)n3)c2)NC(=O)NC1=O 546362191 CXGHHTKUXBYKQB-JOCHJYFZSA-N 417.425 2.271 0 40 HEAB O=C(O)CCCCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)cc1 575422681 BUGHYXSOIYKFQA-CQSZACIVSA-N 423.940 2.163 0 40 HEAB Cc1cc2nc(CCC(=O)N(C)C[C@@]3(O)CCN(c4ncccn4)C3)[nH]c2cc1C 2037883921 IMADBDZBTRURSZ-QFIPXVFZSA-N 408.506 2.002 0 40 HEAB O=C(CN1CCOC1=O)N1CCC(c2ccc3cc(-c4cncnc4)cnc3n2)CC1 2087096714 FCVPNOIOTMNXNI-UHFFFAOYSA-N 418.457 2.245 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 3428997 CVOIZZPMMZYWRH-NSHDSACASA-N 408.863 2.122 0 40 HEAB COCCOC(=O)c1c(NC(=O)CNc2ccc(C)c(F)c2)sc(C(N)=O)c1C 3444111 NUWDWQAQRIWUOY-UHFFFAOYSA-N 423.466 2.457 0 40 HEAB COCCNC(=S)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 4160418 DZRAFKGEPGEPPG-UHFFFAOYSA-N 415.471 2.373 0 40 HEAB COc1ccc(CCN(C)C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1OC 4287905 ZFCJHRGRVPWAOQ-UHFFFAOYSA-N 417.506 2.350 0 40 HEAB O=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2)C(=O)N1CCC(O)CC1 4941780 RNUQITROBVVANI-UHFFFAOYSA-N 406.895 2.194 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c1C 5231074 VSPRSWJXINPFAT-OAQYLSRUSA-N 411.414 2.213 0 40 HEAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCC(Cc3ccccc3)CC1)C2=O 7341704 YATLZMSPRSGXSG-UHFFFAOYSA-N 412.534 2.473 0 40 HEAB COC(=O)c1cc(O[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)cc(C(=O)OC)c1 7635299 QRXVJYZUDWKIBY-LBPRGKRZSA-N 412.398 2.012 0 40 HEAB O=C(NC1CCCCC1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C2(O)CCCC2)nn1 8299807 RWEKICNBCQQMDO-UHOSZYNNSA-N 401.555 2.199 0 40 HEAB biogenic,in-vitro CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)OCCCO2 9376964 UOZVVCJIENDYFT-UHFFFAOYSA-N 415.471 2.381 0 40 HEAB CC(=O)c1cc2c(cc1NC(=O)[C@@H]1CC(=O)N(c3ccc4c(c3)OCCO4)C1)OCO2 9665116 KPMGLMOZVPEVFZ-CYBMUJFWSA-N 424.409 2.381 0 40 HEAB Cc1cccc(OCCNC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1 9868773 AZYAUAKDEXKUMN-UHFFFAOYSA-N 403.504 2.090 0 40 HEAB CCOc1ccc(N([C@H](C)C(=O)NCCCN2CCCCC2)S(C)(=O)=O)cc1 10278166 IMIDASNYYJVTKW-QGZVFWFLSA-N 411.568 2.232 0 40 HEAB CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccc(N2CCOCC2)nc1 10718694 ZPCBLMLZUZUDBZ-UWJYYQICSA-N 410.518 2.379 0 40 HEAB CCOc1ccc(NC(C)=O)cc1S(=O)(=O)NCc1nc2ccccc2n1C 11615642 FJPLFVKPWRJUHV-UHFFFAOYSA-N 402.476 2.409 0 40 HEAB COC(=O)[C@](NC(=O)NCc1ccccc1)(NC(=O)c1ccccc1)C(F)(F)F 12417287 YOAINLMCLUSKRH-GOSISDBHSA-N 409.364 2.347 0 40 HEAB COc1ccc([C@H](C)NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1F 12767219 WMJWVTVBCGQZGM-LBPRGKRZSA-N 405.451 2.140 0 40 HEAB C[C@H]1CCC[C@H](C)N1C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c1ccccc1F 14185474 OANDLCWUFZXDSF-SOUVJXGZSA-N 414.499 2.215 0 40 HEAB CCCCOCCCNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C 17442034 AVCHAHOPEOCBFU-UHFFFAOYSA-N 424.567 2.079 0 40 HEAB O=C(c1ccccc1)[C@H]([C@@H](C(=O)c1ccccc1)N1CCOCC1)N1CCOCC1 19364541 QMKKFANVRFBEJP-VXKWHMMOSA-N 408.498 2.154 0 40 HEAB C[C@@H]1CCC[C@@H](NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)[C@@H]1C 19539254 OUMVVLHHWMHDSO-MBOZVWFJSA-N 404.530 2.323 0 40 HEAB CNc1nc(C2CCN(C(C)=O)CC2)nc2c1CCN(C(=O)c1cc(C3CC3)on1)C2 19710756 DIEBTCQUZFAWIA-UHFFFAOYSA-N 424.505 2.308 0 40 HEAB C[C@@H](C(=O)NCc1ccc(F)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 20112736 HNFOFJRSDPNZBL-ZDUSSCGKSA-N 408.451 2.068 0 40 HEAB COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)N3[C@@H](C)CCC[C@@H]3C)=C2)c1 20569793 DQABJUCWHXAAME-KBPBESRZSA-N 421.519 2.357 0 40 HEAB COC(=O)CNC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Br)cc1F 20722101 NKEFXLJIYYMNJE-OAHLLOKOSA-N 411.231 2.141 0 40 HEAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCN(Cc2ccc3c(c2)CCO3)CC1 22799298 KJZDNMGXNKUAOT-QHCPKHFHSA-N 421.541 2.056 0 40 HEAB Cc1ccc(-n2nc(C)c(NC(=O)COC(=O)CN(C)c3ncccn3)c2C)cc1 23199646 UPOBQJCAEHBDFI-UHFFFAOYSA-N 408.462 2.206 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)Cc3cccs3)CC2)cc1 32904645 OYRXDZUNBAMMLP-UHFFFAOYSA-N 421.544 2.219 0 40 HEAB CCOC(=O)[C@H]1CCCN(C(=O)c2cc(S(=O)(=O)NC(C)C)ccc2Cl)C1 33028086 LVESWDUWBXEPTO-ZDUSSCGKSA-N 416.927 2.442 0 40 HEAB COC(=O)[C@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cccc(OC)c1OC)C(C)C 36601878 PEIDLQFGFLMYJF-AEFFLSMTSA-N 416.478 2.282 0 40 HEAB biogenic Cn1nc(CC(=O)Nc2ccc(CN3C(=O)CSC3=O)cc2)c2ccccc2c1=O 69951000 YRWCUPKOYDDJOF-UHFFFAOYSA-N 422.466 2.310 0 40 HEAB COc1ccc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)c(OC)c1 71850207 ZBWIRLAJBGVMQE-OAHLLOKOSA-N 410.517 2.235 0 40 HEAB CC[C@@H](C(=O)N1CCC(C(=O)NCc2ccc(C)c(F)c2)CC1)N1CCCC1=O 72296012 BGDHVBQFABGONU-IBGZPJMESA-N 403.498 2.390 0 40 HEAB Cc1cc(C(F)(F)F)n2ncc(C(=O)C3CCN(C(=O)Cn4cccn4)CC3)c2n1 72373174 PSUUVEFDKSMHPF-UHFFFAOYSA-N 420.395 2.375 0 40 HEAB O=C(NCc1ccccn1)[C@@H]1Cn2ccnc2C2(CCN(Cc3ccccc3)CC2)O1 96243856 WCVRLMNSDNWUPO-NRFANRHFSA-N 417.513 2.485 0 40 HEAB CCc1ccccc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@H]21 101169083 MRFKEYXVYQGCCO-ROUUACIJSA-N 413.384 2.459 0 40 HEAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1 224987823 FXCSYIGREDJTAQ-UHFFFAOYSA-N 407.467 2.067 0 40 HEAB NC(=O)C1CCN(C(=O)CCc2nc(-c3ccc(Br)cc3)no2)CC1 225820180 JQUGMGAYLHMMJF-UHFFFAOYSA-N 407.268 2.156 0 40 HEAB CC(=O)Nc1cccc(N2C(=O)N[C@@H](CCC(=O)NC[C@@H]3C[C@H]4C=C[C@@H]3C4)C2=O)c1 257199407 HYXNEBRGPSMSQC-RCJHGTSTSA-N 410.474 2.178 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(OC)ccc2OC)cc1 408604312 LXWAKPYJCYRJAI-ZDUSSCGKSA-N 408.476 2.408 0 40 HEAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)C1=O 409209716 HKZXCFMEKKKQCB-ZRRZQRFHSA-N 403.460 2.255 0 40 HEAB O=C(Cc1ccccc1)N1CC[C@H](O)[C@@](O)(CNCCc2ccc(Cl)cc2)C1 585282986 AJQTZYOWVQQRNX-RBBKRZOGSA-N 402.922 2.039 0 40 HEAB CCNS(=O)(=O)[C@@H]1CCN(C(=O)c2cc3cccc(C(F)(F)F)c3nc2O)C1 1152825221 YAVQIOGZWRYDLP-LLVKDONJSA-N 417.409 2.113 0 40 HEAB COc1ccccc1S(=O)(=O)N1C[C@@H]2CN(c3nc4ccccc4n3C)C[C@H]2C1 1888978750 MHSFNEWHHMLJFD-HOTGVXAUSA-N 412.515 2.339 0 40 HEAB Cc1ccsc1S(=O)(=O)N1CCC2(CC1)CN(Cc1ccccn1)C(=O)CO2 2055830335 NARINHPPRNSYQD-UHFFFAOYSA-N 421.544 2.034 0 40 HEAB COc1ccc(N(CC(=O)NCCSC(C)(C)C)S(C)(=O)=O)cc1OC 2085246 VZXVOKQXHFNUNK-UHFFFAOYSA-N 404.554 2.118 0 40 HEAB Cc1cnc(C(=O)OCC(=O)Nc2ccc(I)cc2C)cn1 3238814 KDXCJXDUAQRPTN-UHFFFAOYSA-N 411.199 2.494 0 40 HEAB COc1ccc(NC(=O)Cn2c(-n3nc(C)cc3C)nc(C)c(C)c2=O)cc1OC 4853428 BQFRVICCWFRPGB-UHFFFAOYSA-N 411.462 2.319 0 40 HEAB Cc1ccc(SCCNC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1 5165393 AONLDCOIZCJBDN-UHFFFAOYSA-N 411.483 2.226 0 40 HEAB O=C(CN1CCC[C@H]1c1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1 8319963 SZQMUXRNDSLWLD-SFHVURJKSA-N 419.572 2.418 0 40 HEAB Cc1cc(NC(=O)CSc2ncc(C(=O)Nc3ccc(F)cc3)c(=O)n2C)no1 8601417 AOKBSEFVMUNIDL-UHFFFAOYSA-N 417.422 2.199 0 40 HEAB Nn1c(SCCCSc2nnc(-c3ccco3)n2N)nnc1-c1ccco1 8825534 HOJDUWVEXUPNPC-UHFFFAOYSA-N 404.481 2.092 0 40 HEAB Cc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 9569959 UYLKBXBVRXTUQU-UHFFFAOYSA-N 405.495 2.016 0 40 HEAB Cc1ccc(N2CCn3c2nc2c3c(=O)n(CC(=O)C(C)(C)C)c(=O)n2C)c(C)c1 10233812 CNUMDGSTNADQDV-UHFFFAOYSA-N 409.490 2.280 0 40 HEAB CN(C(=O)COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC1 13002207 SCQJJUVTGLKYJK-UHFFFAOYSA-N 418.515 2.452 0 40 HEAB CNS(=O)(=O)c1ccc(Cl)c(C(=O)NCCn2c(C)nc3ccccc32)c1 15136016 UHTURDQDSKUBNF-UHFFFAOYSA-N 406.895 2.336 0 40 HEAB CCOC(=O)CSc1nn2c(=O)c3c(nc2s1)CCN(Cc1ccccc1)C3 15414234 CHLGLQBCSUWPSN-UHFFFAOYSA-N 416.528 2.365 0 40 HEAB CCOc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OC(C)=O 16805697 GJJCMVXGEYFOPE-BOPFTXTBSA-N 408.439 2.085 0 40 HEAB Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)Nc1cnn(C)c1)CC1(CCN(C)CC1)O2 19218443 LJYGEKVRPQHJOJ-MRXNPFEDSA-N 411.506 2.055 0 40 HEAB CCn1c(=O)n(CC)c2cc(NC(=O)CN3CCN(c4nccs4)CC3)ccc21 19524242 RFHWDXYREOVEDV-UHFFFAOYSA-N 414.535 2.060 0 40 HEAB COc1cccc(N2C[C@@H](NC(=O)Cn3c(=O)cc(C)c4ccccc43)CC2=O)c1 19566505 KUXKCHPOQBIUFR-INIZCTEOSA-N 405.454 2.240 0 40 HEAB COc1ccc(-c2cnc(N(C)C)nc2C2CCN(C(=O)CNC(C)=O)CC2)cc1 19695295 VIPAWEGNMOIZHC-UHFFFAOYSA-N 411.506 2.060 0 40 HEAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@H]1c1ccc(F)cc1 20674725 MXCAJKXVLWKSTG-UXHICEINSA-N 424.476 2.354 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)NCCNC(=O)c3c[nH]c4ccccc34)CC2=O)c1 20732018 LGHCAIJVPVMLJS-HNNXBMFYSA-N 420.469 2.076 0 40 HEAB COCCCNC(=O)COc1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 22230974 JSQZOHIDHPIAMF-UHFFFAOYSA-N 406.504 2.184 0 40 HEAB COC[C@H](C)NC(=O)COc1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 22231387 RCASJHSTCPAEOJ-INIZCTEOSA-N 406.504 2.183 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCc2ccc3c(c2)OCO3)s1 24256670 BOHRKJUSMBAIJQ-CQSZACIVSA-N 408.501 2.255 0 40 HEAB CC(=O)Nc1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)s2)cc1 26048764 HCGYEURFPQXEAZ-KRWDZBQOSA-N 421.544 2.484 0 40 HEAB CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc(=O)n(CCOc2ccccc2)n1 30659000 VCLPIUJECMEDGI-UHFFFAOYSA-N 403.442 2.471 0 40 HEAB COCC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccco3)[C@H](O)[C@H]2[C@@H]1C 30883755 GDBIZSVVRVBMJM-YBUBUUPSSA-N 420.550 2.486 0 40 HEAB biogenic,in-vitro COc1ccccc1C(=O)CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1 31753817 MTDICPONPRMAKB-UHFFFAOYSA-N 421.544 2.001 0 40 HEAB O=C(Cc1csc(-c2cccs2)n1)N1CCN(CC(=O)N2CCCC2)CC1 32820625 AGFLYWWLKXTPSK-UHFFFAOYSA-N 404.561 2.181 0 40 HEAB COCCNc1cc(-c2noc([C@@H]3CCCN3C3CCN(C(C)=O)CC3)n2)ccn1 35424540 ZFHAIHNYLWLIFJ-SFHVURJKSA-N 414.510 2.338 0 40 HEAB biogenic,in-vitro O=C(Nc1ccc(-n2cncn2)nc1)[C@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1 40132739 ARTAEXOILXJVFE-INIZCTEOSA-N 408.437 2.221 0 40 HEAB O=C(CCC(=O)N1CCN(c2nsc3ccccc23)CC1)Nc1nncs1 40266937 CGPSFVUBLQWNNT-UHFFFAOYSA-N 402.505 2.215 0 40 HEAB O=C(CCNC(=O)Nc1ccc(Cl)c(Cl)c1)N[C@@H](Cc1cnc[nH]1)C(=O)O 43753758 UFAPIPCDDMBODH-ZDUSSCGKSA-N 414.249 2.040 0 40 HEAB O=C(NCCc1ccc2c(c1)OCCO2)Nc1cccc(Cn2cccnc2=O)c1 47732626 MMVWFMADUGKBOE-UHFFFAOYSA-N 406.442 2.427 0 40 HEAB COc1ccc(CN2CC(=O)N(c3cccc(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 55408488 PYSHWHLUPVROSX-RBUKOAKNSA-N 420.918 2.363 0 40 HEAB C[C@H](NC(=O)[C@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)c1nnc2n1CCC2 58391522 KLLCJGVNFNAOMK-JSGCOSHPSA-N 421.423 2.469 0 40 HEAB COc1ccc(N2C[C@H](C(=O)Nc3cccc(-n4c(C)c[nH]c4=O)c3)CC2=O)cc1 78716648 JSAGTICEKNCJFR-OAHLLOKOSA-N 406.442 2.474 0 40 HEAB Cn1c(=O)c2ccccc2n2c(CN3CCC[C@H](c4nnc5ccccn45)C3)nnc12 78825207 ROQMMRFXLIOBCN-HNNXBMFYSA-N 414.473 2.004 0 40 HEAB COC[C@](C)(CC(=O)O)NC(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 95989850 YRJMWZRQTVQXIV-WCJKSRRJSA-N 420.506 2.465 0 40 HEAB O=C(Nc1ccccc1)[C@@H]1Cn2ccnc2C2(CCN(C(=O)c3ccccn3)CC2)O1 96144625 AUOGWZXPFGFHJF-IBGZPJMESA-N 417.469 2.447 0 40 HEAB O=C(NCCN1CCOCC1)c1cc2c(s1)CCN2C(=O)c1ccc(F)cc1 96264549 ORSADZBFIRWVON-UHFFFAOYSA-N 403.479 2.152 0 40 HEAB Cc1ccc(C(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1C 100637016 UFIZUAUVIUFMIW-HQJVZHLWSA-N 407.466 2.471 0 40 HEAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 216243207 IYSHJLCGBNYDLZ-PKOBYXMFSA-N 411.568 2.417 0 40 HEAB CCn1c(=O)sc2cc(NC(=O)CN(C)S(=O)(=O)c3ccccc3)ccc21 225126025 LJOXYXMLOJXBJB-UHFFFAOYSA-N 405.501 2.342 0 40 HEAB CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)s1 225537139 PZHUOIWFYYSLPB-JTQLQIEISA-N 416.550 2.452 0 40 HEAB COc1ccc2c(c1)O[C@@]1(C[C@H]3CC[C@H]1C[C@H]3C(=O)NCCN1CCCC1)NC2=O 257366708 XXXMHJLMCJCHDW-QIEVIBBNSA-N 413.518 2.162 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCn3cc(CC(=O)NC4CCC4)nc3[C@H]2C)cc1 585098766 ZQSLCBDQWSAYGJ-OAHLLOKOSA-N 402.520 2.168 0 40 HEAB O=C(Cn1nc2n(c1=O)C(=O)N(c1ccc(F)cc1)C2)NCc1cccc(Cl)c1 1547201238 RSQLBOFXELVNEX-UHFFFAOYSA-N 415.812 2.142 0 40 HEAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCCC2)C12CN(Cc1cncn1C)C2 1549167668 QXQRTEMCDRTGJH-NRFANRHFSA-N 421.545 2.245 0 40 HEAB Cc1nc(S(=O)(=O)N2CC[C@@H]3CN(c4cc(C(F)(F)F)ccn4)C[C@@H]32)cn1C 1889149555 RGNOMDCAFKEYAS-OCCSQVGLSA-N 415.441 2.042 0 40 HEAB CCOc1cc(CN2CCO[C@]3(COCC(=O)N(C(C)C)C3)C2)c(C)cc1OC 2037983802 GPSNWTSSVFFMFX-JOCHJYFZSA-N 406.523 2.241 0 40 HEAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCCC3)cc2c1 893569 DAISXIIGXCDSHG-PXNSSMCTSA-N 408.506 2.441 0 40 HEAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@H](C)N1CCC(C(N)=O)CC1 2314404 QCFUAISXPCKNAJ-JTQLQIEISA-N 406.870 2.132 0 40 HEAB CCc1ccc(NC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2ccccc2)cc1 4569070 MDSDWJYUJFNRMO-GOSISDBHSA-N 415.515 2.157 0 40 HEAB CN(C)CCCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2 4941765 YWNRGADDECVQRF-UHFFFAOYSA-N 407.927 2.279 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(S(C)(=O)=O)ccc1C 6947686 UUOBQTBFKQCPCD-UHFFFAOYSA-N 410.517 2.210 0 40 HEAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)C1=O 8039137 XCJRWTMIKVSWIS-YHEJKZAPSA-N 415.490 2.082 0 40 HEAB NC(=O)c1c(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)sc2c1CCC2 8053729 FZUPBSMDEAIGAU-UHFFFAOYSA-N 403.485 2.234 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cc2nnnn2-c2ccccc2)CC1 8327893 BBIALEIGIKJUPI-UHFFFAOYSA-N 406.446 2.242 0 40 HEAB O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccncc3)n(C[C@H]3CCCO3)c12 8778566 GCOSEPKEQQBYSX-QGZVFWFLSA-N 403.442 2.176 0 40 HEAB COc1ccc(C)cc1CN(C)C(=O)CCNC1=NS(=O)(=O)c2ccccc21 9918874 WIVQUQMWWJWUDB-UHFFFAOYSA-N 401.488 2.091 0 40 HEAB COc1ccc(NC(=O)CN2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2N3)cc1 12085591 BEDAVRVTKUTLTG-JOCHJYFZSA-N 408.458 2.198 0 40 HEAB COc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3cccc(C)c3)c(=O)n2C)cc1 12531514 WMVNTJXRWGCJMR-UHFFFAOYSA-N 417.469 2.414 0 40 HEAB COC(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1 12771349 KDQWENNJMZRYEO-ZDUSSCGKSA-N 407.444 2.239 0 40 HEAB COc1ccccc1C(=O)N[C@@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)C(C)C 12790147 AQQXFPNRJJEGIP-LJQANCHMSA-N 413.474 2.027 0 40 HEAB C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O[C@H](C)C(=O)N(C)C1CCCCC1 12811170 DPWDQTVLBQBFRT-ZIAGYGMSSA-N 414.499 2.215 0 40 HEAB CCN(C(=O)[C@H](C)OC(=O)c1ccc2[nH]c(C)c(C)c2c1)[C@H]1CCS(=O)(=O)C1 12850096 PTLNWAIUTYWHQM-HOCLYGCPSA-N 406.504 2.366 0 40 HEAB COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 12887056 TVIIKEGZOYEZQI-UHFFFAOYSA-N 417.531 2.090 0 40 HEAB Cc1cc(OCC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)ccc1Cl 13042217 QQWVFEHWLHOTAM-ZBFHGGJFSA-N 401.912 2.222 0 40 HEAB Cc1ccc(N(CC(=O)NCCCN(C)C)S(=O)(=O)c2ccc(F)cc2)cc1 13668477 ISHCRNIFKCRTNK-UHFFFAOYSA-N 407.511 2.397 0 40 HEAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)NC[C@@H](c2ccccc2)N(C)C)C1=O 14185417 XTZDNEGISLITPW-CVDCTZTESA-N 408.502 2.263 0 40 HEAB O=C(c1cc2c([nH]c1=O)CCCC2)N1CCC[C@H]1Cn1nnc(-c2cccs2)n1 19344939 VODJUQYERLNMIO-AWEZNQCLSA-N 410.503 2.274 0 40 HEAB CCC(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CCN(C(=O)c1cccs1)C2 19498839 SMYXJUWVAIAGOO-OAHLLOKOSA-N 400.504 2.494 0 40 HEAB CCS(=O)(=O)N1CCNC(=O)[C@H](Cc2ccccc2-c2ccccc2OC)C1 19520391 RRNBWZSEXOIKEF-QGZVFWFLSA-N 402.516 2.302 0 40 HEAB CCc1cc(C(=O)N2CCc3nc([C@@H]4CCCCN4C(C)=O)nc(NC)c3C2)on1 19710932 JVYHPMZAYZCLDT-KRWDZBQOSA-N 412.494 2.341 0 40 HEAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 20493341 PDXWVWRGRNJKGL-CQSZACIVSA-N 420.487 2.457 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1OC 23108146 WAHIHHGRRMFAOF-GOSISDBHSA-N 424.494 2.195 0 40 HEAB Cc1c(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)[nH]c2c1C(=O)CCC2 32674847 JXUNXFSLWQJJDX-UHFFFAOYSA-N 415.515 2.130 0 40 HEAB CC(C)(C)OC(=O)N1CCN([C@H](C(=O)O)c2cn(CC(=O)O)c3ccccc23)CC1 36352552 XFRJSUWKTPUSQU-SFHVURJKSA-N 417.462 2.404 0 40 HEAB O=C1[C@@H](CCC(=O)N2CCc3ccccc32)N=C(O)N1Cc1ccc2c(c1)OCO2 36595011 PMPZNQIEDMGCTR-MRXNPFEDSA-N 407.426 2.410 0 40 HEAB COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[nH]c(=O)c32)cc1 40388809 GIBKOHGETGDDIY-DOMZBBRYSA-N 411.462 2.079 0 40 HEAB O=C(Cn1c(=O)nc2n1C(=O)N(c1ccc(Cl)cc1)C2)NCc1cccc(F)c1 49543882 FYKBVUGEZWWIIE-UHFFFAOYSA-N 415.812 2.142 0 40 HEAB Cc1ccc(S(=O)(=O)NCCNC(=O)[C@H]2CCCN(Cc3ccccc3)C2)cc1 57154790 WWDOYWYLWNJGDC-FQEVSTJZSA-N 415.559 2.302 0 40 HEAB COC(=O)/C=C1/SCC(=O)N1CCCN1CCCN(Cc2ccccc2)CC1 58438119 AHZKKWXSIKTQGU-HMMYKYKNSA-N 403.548 2.174 0 40 HEAB Cc1ccc(F)c(S(=O)(=O)Nc2cc(S(=O)(=O)NC3CC3)ccc2O)c1 72293462 KAOGNAIZCAHLHU-UHFFFAOYSA-N 400.453 2.081 0 40 HEAB O=C(NCc1ccccc1)NC1(C(=O)N[C@H]2CCCN(c3ncccn3)C2)CCCC1 84539215 SVMJGUREOKFNJX-IBGZPJMESA-N 422.533 2.374 0 40 HEAB Cc1cccc(CN2CCS(=O)(=O)[C@@H]3CCN(C(=O)CCC(C)C)CC[C@@H]32)n1 96251649 ZKUUSGSMFHINNV-VQTJNVASSA-N 407.580 2.416 0 40 HEAB COC(=O)c1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@@]2(CC(=O)O)C(=O)O)cc1 96318843 BBTWIFZLZWDNID-PIGZYNQJSA-N 409.441 2.006 0 40 HEAB CCCCOC(=O)/C=C\C(=O)N1C[C@H](C)N(C(=O)/C=C/C(=O)OCCCC)C[C@@H]1C 104224145 MOKPUXYDMNIIEJ-RVJRRAAUSA-N 422.522 2.233 0 40 HEAB C[C@H](NC[C@H]([C@H]1CCOC1)N1CCOCC1)[C@@H]1CCCCN1C(=O)OC(C)(C)C 108172287 KDBVQFDJKIQBCS-LWYYNNOASA-N 411.587 2.491 0 40 HEAB Cc1nnc2sc([C@@H](c3ccccc3)N3C(=O)c4ccccc4C3=O)nn2c1=O 199355881 DDLMBGLDNRAIQT-OAHLLOKOSA-N 403.423 2.240 0 40 HEAB COc1ccc(S(=O)(=O)NCCOc2ccc(F)cc2)cc1C(=O)N1CCCC1 224031390 PZUKZNZRTWCEOL-UHFFFAOYSA-N 422.478 2.428 0 40 HEAB CC(=O)Nc1ccc(OC(=O)COCC(=O)Oc2ccc(NC(C)=O)cc2)cc1 247953304 RPTGSEFGXKVVSH-UHFFFAOYSA-N 400.387 2.131 0 40 HEAB Cc1cc(C)n(CC(=O)N2CCC3(CC2)C[C@@H](O)[C@H](c2ccccc2)N(C)C3=O)n1 257212177 CCGIXLJQLUGMLL-CTNGQTDRSA-N 410.518 2.073 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)N[C@H](C)COc2ccc(C)cc2)Oc2ccccc21 260453382 NHQDNJOCTCVKCJ-OXQOHEQNSA-N 418.515 2.496 0 40 HEAB CC(C)NC(=O)C1=NO[C@@]2(C1)CN(C(=O)C1CCC1)CC[C@@H]2NCc1ccccc1 306132121 KZEKREXTPHJBTB-REWPJTCUSA-N 412.534 2.217 0 40 HEAB COc1ccc(CN2CCO[C@@]3(CN(C(=O)C4CC4)C[C@@H]3c3cccnc3)C2=O)cc1 306132305 LELJBSVZJWZQTL-ZJSXRUAMSA-N 421.497 2.224 0 40 HEAB CCN1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)CC1 408595499 SAITXWOHZBIWTC-OAQYLSRUSA-N 415.559 2.049 0 40 HEAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H](C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408653736 FPCJFKAAVVTYCN-HFFHYZHBSA-N 424.497 2.489 0 40 HEAB CCc1cc(C(=O)N2CCO[C@](COc3ccc(Cl)c(C)c3)(CC(N)=O)C2)no1 585287572 ZAGCZWABTXGVHU-HXUWFJFHSA-N 421.881 2.364 0 40 HEAB C=CC(=O)N1CCC(C(=O)N2CCC(NC(=O)C3CC3)CC2)(c2ccccc2)CC1 1639090132 JBACSBAEUCIYSW-UHFFFAOYSA-N 409.530 2.250 0 40 HEAB CCc1nnc2ccc(N3C[C@H]4CN(c5cc(C(F)(F)F)ncn5)C[C@@H]4C3)nn12 1888901257 ODPBQBANNDJIFG-RYUDHWBXSA-N 404.400 2.068 0 40 HEAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCC(N)=O 663681 NDIYJLYVMVPYDO-CXUHLZMHSA-N 413.405 2.181 0 40 HEAB CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4ccccc4)sc3nc2=O)cc1 2336503 KKNDGUSNQRWXHE-RGEXLXHISA-N 405.479 2.439 0 40 HEAB NC(=O)c1c(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)sc2c1CCC2 3282030 QADZVHPKWSPKOG-UHFFFAOYSA-N 412.423 2.238 0 40 HEAB C[C@H](Sc1nnc2ccccn12)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 3505793 MCRMDXRUPZXZLT-VIFPVBQESA-N 409.393 2.382 0 40 HEAB CC[C@@](C)(C(=O)NC1CCCCC1)N(C(=O)C[C@@H]1NC(=O)NC1=O)c1ccccc1 4128408 YUFWDTYSIGTVDM-JTSKRJEESA-N 414.506 2.235 0 40 HEAB Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)c2snc(C(N)=O)c2N)c1 4185368 JQRIRWPPKALBQB-UHFFFAOYSA-N 415.519 2.147 0 40 HEAB CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Br)cc2)n(C)c1=O 4304071 FYBNUROCBVKXLZ-NSHDSACASA-N 418.295 2.467 0 40 HEAB COc1ccccc1C(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1 4586347 RRPRUNLBMFIOGQ-UHFFFAOYSA-N 416.499 2.349 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)c2ccccc2)c1C 5231903 BDQLZPONUCOFLF-KBPBESRZSA-N 400.431 2.351 0 40 HEAB COc1ccc(OC)c(-c2ccc(=O)n(CC(=O)NCCc3ccccc3OC)n2)c1 5409621 ODBJLFSMUJUOFM-UHFFFAOYSA-N 423.469 2.295 0 40 HEAB CC[C@H]1CN(S(=O)(=O)c2c(C)noc2C)CC[C@H]1CC(=O)NCCSC 5415231 RCYQUXFMFWGCEG-GJZGRUSLSA-N 403.570 2.198 0 40 HEAB biogenic,in-vitro Cc1sc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)N1CCOCC1 6679754 JJXHGTYGSAOCRP-UHFFFAOYSA-N 410.473 2.028 0 40 HEAB Cc1ccccc1NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 6808833 DVQKZTSINFLYCH-UHFFFAOYSA-N 415.471 2.326 0 40 HEAB CC(C)(C)NC(=O)CN1CCCN(S(=O)(=O)c2ccc(Cl)cc2F)CC1 7728224 YGWRITUKQGTFKB-UHFFFAOYSA-N 405.923 2.090 0 40 HEAB CCCN(C(=O)c1ccc(COC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 7735489 DVPPFNFKOJJDBQ-UHFFFAOYSA-N 422.485 2.370 0 40 HEAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2cc(Cl)ccn2)c(=O)[nH]c1=O 7989262 PCCAVIDREDKNBZ-UHFFFAOYSA-N 417.853 2.407 0 40 HEAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1 8728245 ZMWPZKPXWSAYHX-UHFFFAOYSA-N 422.422 2.181 0 40 HEAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NCc2cn3ccccc3n2)cc1 8778694 UZTCNJHRSDBXPK-UHFFFAOYSA-N 421.486 2.124 0 40 HEAB CCOc1ccc(N2C[C@H](CNS(=O)(=O)c3ccc(OC)cc3)CC2=O)cc1 9036010 BMFBTGVZWVUNFJ-HNNXBMFYSA-N 404.488 2.425 0 40 HEAB O=C(NCCc1c[nH]c2ccccc12)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 9797074 IMXVCHGMPPJDHX-IBGZPJMESA-N 422.510 2.440 0 40 HEAB Cc1cc(O)n2nc([C@@H]3CCCN3C(=O)[C@@H](C)c3n[nH]c(=O)c4ccccc34)cc2n1 12154066 OLWPIYHAHZLJCB-GUYCJALGSA-N 418.457 2.447 0 40 HEAB O=c1[nH]c(=O)c2cc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)ccc2[nH]1 12238837 KTGZRQXKSMGQBH-UHFFFAOYSA-N 407.451 2.284 0 40 HEAB Nn1c(SCC(=O)Nc2ccccc2F)nnc(Cc2ccc(Cl)cc2)c1=O 12347836 KOVIADNZLFKCDH-UHFFFAOYSA-N 419.869 2.466 0 40 HEAB Cc1noc(C)c1CCNC(=O)[C@@]1(Cc2cc([C@@H]3CCOC3)no2)CCCNC1 12366006 VWIRQQFQYMTLCA-IIBYNOLFSA-N 402.495 2.055 0 40 HEAB COc1cc(OC)c(NC(=O)CN2Cc3ccccc3C[C@@H]2C(N)=O)cc1Cl 12996281 YYIKUFYFUKVKRA-MRXNPFEDSA-N 403.866 2.208 0 40 HEAB CCn1c(CC(=O)Nc2nccs2)nnc1SCC(=O)NC1CCCCC1 13955991 FTKPRRKQXCYLCL-UHFFFAOYSA-N 408.553 2.477 0 40 HEAB O=C(OCC(=O)N1CCN(c2ccccc2F)CC1)c1cc(=O)c2ccccc2o1 18196178 WJPHBMHWIKHRJK-UHFFFAOYSA-N 410.401 2.438 0 40 HEAB Cc1nc(C)n(CC(=O)NCCn2c(C(F)(F)F)cc(=O)c3cccc(F)c32)n1 19285791 ZEUJACVIWJNYPJ-UHFFFAOYSA-N 411.359 2.184 0 40 HEAB O=C([C@@H]1CC(=O)N(c2ccccc2F)C1)N1CCC[C@@H](c2n[nH]c3nccnc23)C1 19349849 AFEBRIRWXVXSBT-ZIAGYGMSSA-N 408.437 2.251 0 40 HEAB O=C(NCCc1ccccn1)c1cccnc1N1CCN(C(=O)c2ccco2)CC1 19401355 IGKASDMVWQIOOL-UHFFFAOYSA-N 405.458 2.005 0 40 HEAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2nc(-c3ccccn3)cs2)Oc2ccccc21 19666123 WBZJQKGKHIFDLF-INIZCTEOSA-N 416.484 2.371 0 40 HEAB Cc1ncc(C(=O)NCC[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)CCO2)c(C)n1 19712096 WOZRUFGZOONGPN-AEFFLSMTSA-N 403.504 2.235 0 40 HEAB CCN(c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1)S(C)(=O)=O 19937779 VTKPHEGXZVKGLL-UHFFFAOYSA-N 406.460 2.261 0 40 HEAB COc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NC3CC3)cc2)cc1OC 23080891 SLZWQCJIQKGHTL-UHFFFAOYSA-N 404.488 2.417 0 40 HEAB NC(=O)CSc1nnc(N2CCN(C(=O)c3cccc4ccccc34)CC2)s1 23141570 GQMPEBYLQUSZJB-UHFFFAOYSA-N 413.528 2.231 0 40 HEAB Cc1ccc(-n2ncc([C@@H](C)NC(=O)Cn3c(=O)[nH]c(=O)c4ccccc43)c2C)cc1 32827898 VKKJMFFNPGPKDW-OAHLLOKOSA-N 417.469 2.370 0 40 HEAB O=C(Cn1cnc2c(sc3ncccc32)c1=O)N1CCN(c2ccc(F)cc2)CC1 35510934 ICNYBIUPBDNOFU-UHFFFAOYSA-N 423.473 2.494 0 40 HEAB COc1ccc(Cl)cc1NC(=O)NCCOc1cc(N2CCOCC2)ncn1 35598380 XATWFLHFYGICEK-UHFFFAOYSA-N 407.858 2.176 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@H](C)c3ccccc3)CC2)c(C)c1 36226840 GJRAMDDFJYEOOO-LJQANCHMSA-N 415.559 2.487 0 40 HEAB Cc1cc(C)n(-c2ccc(CNC(=O)C[C@@H](NC(N)=O)c3ccccc3F)cn2)n1 40146805 PGBYNGCXWBAANH-GOSISDBHSA-N 410.453 2.439 0 40 HEAB O=C(Nc1ccccc1N1CCCCCC1)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 48288284 SIXHLGNCSHFBNJ-SJORKVTESA-N 419.547 2.041 0 40 HEAB COC(=O)c1cc(Cl)c(NC(=O)NCc2ccc(-n3cncn3)nc2)cc1OC 58050383 WXNXOKXEQTVEJJ-UHFFFAOYSA-N 416.825 2.433 0 40 HEAB COc1cc(-n2cc(C(=O)N3CCOCC3)c3ccccc3c2=O)cc(OC)c1OC 71284758 BGPOORQVWCQVPS-UHFFFAOYSA-N 424.453 2.489 0 40 HEAB C[C@@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)NCc1ccncc1 80338365 ZYVBTAGVDUWXOA-OAHLLOKOSA-N 401.898 2.272 0 40 HEAB CCS(=O)(=O)N(C)C1CCN(C(=O)C[C@](O)(c2ccccc2)C(F)(F)F)CC1 95993629 XGVLDCVWEWUOMM-KRWDZBQOSA-N 422.469 2.099 0 40 HEAB CC(C)n1nnc(-c2ccc(C(=O)N3CCN(CCc4ccccn4)CC3)cc2)n1 96231205 FBRPHHVMRXZGNC-UHFFFAOYSA-N 405.506 2.317 0 40 HEAB CCC(=O)Nc1ccc(C(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 102762323 ABCOAXCWWSFBHU-CALCHBBNSA-N 412.442 2.102 0 40 HEAB COC[C@@]1(C(=O)O)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(C)cc1 218172295 XBLQFFQKKIDTDT-WSTZPKSXSA-N 404.440 2.381 0 40 HEAB O=C(O)[C@]1(CO)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 218218658 HPMRDBQAMUUMCI-ZOBUZTSGSA-N 411.273 2.452 0 40 HEAB Cc1ccc(OC[C@H](C)NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)cc1 223271169 IDFFBADEXIVABZ-INIZCTEOSA-N 408.495 2.479 0 40 HEAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCN1CCCCC1 223427988 SGDAJSHSOZQQEN-IBGZPJMESA-N 411.568 2.232 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCOc1ccc(C)cc1 223960916 MYISPZJOWHKYLK-UHFFFAOYSA-N 420.531 2.382 0 40 HEAB Cc1cc(C)cc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1 224090518 HFLGBCVPLINYLL-LJQANCHMSA-N 404.488 2.026 0 40 HEAB COC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C 225559677 QODMEDVSZNQHRY-UHFFFAOYSA-N 418.471 2.055 0 40 HEAB Cc1nccn1-c1ccccc1CNC(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O 225779047 BTLUOOKIGFHWIM-HXUWFJFHSA-N 412.515 2.430 0 40 HEAB Cn1nc2c(c1C(=O)NCC[C@@]13CCCC[C@@H]1c1c(O)nc(O)nc1O3)CCCC2 257263598 LQRXHITWNSXCDI-ASSNKEHSSA-N 413.478 2.109 0 40 HEAB O=C(NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N2CCOCC2)CC1)c1cncs1 257302305 SCKORYOGSRTCQY-WOIUINJBSA-N 415.559 2.447 0 40 HEAB CN(C)c1ncc2c(n1)[C@]1(CCN(C(=O)C3=NO[C@H](c4ccccc4)C3)C1)COC2 306130569 JJWLEEWHIVORDX-AVRDEDQJSA-N 407.474 2.061 0 40 HEAB O=C(C1CC1)N1C[C@H](c2cccnc2)[C@]2(C1)OCCN(Cc1ccc(F)cc1)C2=O 306135020 OFBAOVUGJQTDCN-OFNKIYASSA-N 409.461 2.354 0 40 HEAB O=C(c1ccco1)N1C[C@H](c2cccnc2)[C@]2(C1)OCCN(Cc1ccccn1)C2=O 306138366 RVWIIISMLPXIAI-XXBNENTESA-N 418.453 2.107 0 40 HEAB CC(C)OC(=O)c1ccccc1NC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 408617649 AUXDYGOVOCVFAS-WFZKYBPWSA-N 408.454 2.243 0 40 HEAB C[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1Cl)c1ccc2c(c1)CCC(=O)N2 538345740 PJAKJKXCWJXAHH-JTQLQIEISA-N 407.879 2.363 0 40 HEAB O=c1onc(-c2ccccc2)n1C[C@@H](O)CN1Cc2cnn(-c3ccccc3)c2C1 559479732 JLWPFBBAYKBIAU-IBGZPJMESA-N 403.442 2.066 0 40 HEAB COC1(c2nc(-c3ccccn3)no2)CCN(Cc2cc(=O)n3ccccc3n2)CC1 570348331 XVPQVJBEAKHXBM-UHFFFAOYSA-N 418.457 2.277 0 40 HEAB Cc1nc(-c2ccc(S(=O)(=O)NC3CCN(c4cnsn4)CC3)cc2)co1 575617082 XRGKPBHFKSCCIE-UHFFFAOYSA-N 405.505 2.449 0 40 HEAB O=S(=O)(Cc1ccco1)[C@H]1CCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 585146884 XIVQIKLAAMIRAK-INIZCTEOSA-N 403.909 2.452 0 40 HEAB O=S(=O)(Cc1ccccc1)N1C[C@H]2CN(c3cc(C(F)(F)F)ncn3)C[C@@H]2C1 1888876245 UCIJJKZDVNJROQ-HUUCEWRRSA-N 412.437 2.393 0 40 HEAB CC1=C(C(=O)OC(C)C)[C@@]2(C(=O)Nc3ccccc32)C(C(=O)OC(C)C)=C(N)O1 1516880 VRFRLXYIQZMBOY-OAQYLSRUSA-N 400.431 2.254 0 40 HEAB C[C@@H](C(=O)OCC(=O)Nc1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O 3339703 PNHPBWDLRCXWEB-NSHDSACASA-N 409.423 2.463 0 40 HEAB COc1ccc(CNC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)c3ccccc32)cc1OC 4046571 KWQCRZYZZUPADN-HRAATJIYSA-N 410.426 2.180 0 40 HEAB biogenic CCOC(=O)c1ccccc1NS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2 5153576 GGYDLUURGYHEMQ-UHFFFAOYSA-N 400.456 2.499 0 40 HEAB CS(=O)(=O)c1ccc(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)cc1 5240624 RPHAHMAUJXHLFO-UHFFFAOYSA-N 401.400 2.164 0 40 HEAB O=C(NCc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1 5315121 BSKLLOPSTUKAAX-UHFFFAOYSA-N 407.879 2.135 0 40 HEAB O=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)Nc1c(Cl)cccc1Cl 5875164 VHWMVVSNGGFWLG-UHFFFAOYSA-N 414.245 2.340 0 40 HEAB COc1ccc(CCNC[C@@H](O)COCc2ccc(OC)c(OC)c2)cc1OC 7015531 WSYFRFFNPZGPDC-GOSISDBHSA-N 405.491 2.431 0 40 HEAB COc1ccc(C2=NN(C(=O)/C=C/C(=O)O)[C@@]3(C2)C(=O)Nc2ccccc23)cc1OC 9183975 ZDXMWDWQHWRABJ-DGSRBQDKSA-N 421.409 2.129 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NC3(C(=O)O)CCCCC3)c2)C[C@H](C)O1 9498370 WUCKLLVLJFQFAW-GJZGRUSLSA-N 424.519 2.002 0 40 HEAB O=C(C1CCCCC1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 9851664 ZWZUMTATPJEJQZ-UHFFFAOYSA-N 405.506 2.499 0 40 HEAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1C 9877852 QVWUUHJGYAEUGT-UHFFFAOYSA-N 407.843 2.208 0 40 HEAB COc1ccc(NC(=O)c2[nH]c3c(c2C)C(=O)CC(C)(C)C3)cc1S(N)(=O)=O 9883438 FZCJBUDMVKGNAA-UHFFFAOYSA-N 405.476 2.387 0 40 HEAB CN(CCCNC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)Cc1ccccc1 9984028 NTRRZUXAWOCCGM-UHFFFAOYSA-N 401.532 2.379 0 40 HEAB CCOC(=O)C1=C(COC(=O)Cc2c(C)noc2C)NC(=O)N[C@@H]1c1ccccc1 10031474 WCISMZIQOGAIIF-LJQANCHMSA-N 413.430 2.248 0 40 HEAB CCc1cnc2c(c1SCC(=O)Nc1cccc(F)c1)c(=O)n(C)c(=O)n2C 10216585 STHVPIIDQDKFPW-UHFFFAOYSA-N 402.451 2.065 0 40 HEAB C[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1)c1ccc(S(C)(=O)=O)cc1 10968283 AJDMEERNTHPADJ-HIFRSBDPSA-N 404.463 2.460 0 40 HEAB Cc1noc(C)c1CCC(=O)N1CCC([C@H]2Nc3ccccc3S(=O)(=O)N2)CC1 12089423 KLNCPZJDPWOLDG-FQEVSTJZSA-N 418.519 2.193 0 40 HEAB CC1(C)Cc2nc(-c3cnccn3)ncc2[C@H](NC(=O)CCCN2CCCC2=O)C1 12238929 YQMXBYYAFRTVBN-MRXNPFEDSA-N 408.506 2.466 0 40 HEAB O=C(CSc1ncn(-c2ccccc2)n1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 12268365 QTSVFWZIHBIIOU-KRWDZBQOSA-N 420.560 2.318 0 40 HEAB CON(C)S(=O)(=O)c1ccc(C(=O)OCc2ccc(-n3cccn3)cc2)cc1 14236788 OQWPCVPMRPYCCO-UHFFFAOYSA-N 401.444 2.411 0 40 HEAB COc1cc(CCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc(OC)c1OC 18023655 ZUPKRKUDONVGJV-UHFFFAOYSA-N 419.478 2.177 0 40 HEAB COc1cc2c(cc1OC)[C@@H](c1c(O)[nH]c(=O)n(-c3cc(C)cc(C)c3)c1=O)NCC2 18202265 XHKOFEAFLXOJQC-FQEVSTJZSA-N 423.469 2.101 0 40 HEAB Cc1ncc(-c2ccncc2)c(-c2ccc(CNC(=O)CN3CCOCC3)cc2)n1 19287082 MHFSTHARNHAZOL-UHFFFAOYSA-N 403.486 2.462 0 40 HEAB CN(C)c1ncc2c(=O)[nH]c(C3CCN(C(=O)c4cc(C5CC5)nn4C)CC3)cc2n1 19288815 XZMPSIXQYGKBKL-UHFFFAOYSA-N 421.505 2.015 0 40 HEAB CS(=O)(=O)N1CCCc2cc([C@H](O)CN3CCN(c4ccccc4)CC3)ccc21 19572488 UISUGWFTWGWSLE-JOCHJYFZSA-N 415.559 2.254 0 40 HEAB CN(C)S(=O)(=O)N1CCNC(=O)[C@H](Cc2ccccc2-c2ccc(F)c(F)c2)C1 19583739 MHLOJBLOTZWDND-MRXNPFEDSA-N 423.485 2.029 0 40 HEAB CNC(=O)[C@]1(Cc2cc(-c3ccccc3C)no2)CCN(C(=O)c2cnccn2)C1 19703577 ANZUSKTVUSJLRT-QFIPXVFZSA-N 405.458 2.261 0 40 HEAB CC(C)c1cc(C(=O)N(C)CCOc2ccc(F)cc2)c2c(=O)[nH]c(=O)n(C)c2n1 19714534 NCRDGUOCTKAPCB-UHFFFAOYSA-N 414.437 2.035 0 40 HEAB Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4c(c3)N(C(=O)C3CC3)CC4)ccc21 19819494 FIROPBGHANXVMB-UHFFFAOYSA-N 413.455 2.231 0 40 HEAB O=C1CS[C@]2(C(=O)N(CN3CCOCC3)c3ccccc32)N1c1ccc(F)cc1 20038446 ITLYPFVRLMZGIY-OAQYLSRUSA-N 413.474 2.395 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCCN([C@@H](C)C(=O)Nc2ccc(F)cc2)CC1 22249006 NQPZRPXEIUPECQ-AWEZNQCLSA-N 424.498 2.154 0 40 HEAB CCN1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)CC1 22628398 XLEANITUIALLHW-UHFFFAOYSA-N 424.545 2.391 0 40 HEAB CCn1c(=O)n(CC(=O)N2CCC(C(=O)Nc3ccncc3)CC2)c2ccccc21 24702876 XCEBKGNBCJWJQP-UHFFFAOYSA-N 407.474 2.095 0 40 HEAB O=C(NOCc1ccccc1)C1CCN(S(=O)(=O)c2cccnc2Cl)CC1 25039276 WGKAHTFAWWMXDD-UHFFFAOYSA-N 409.895 2.384 0 40 HEAB COCCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2ncccc2c1=O 32891515 NRAMSNYUVQPHRD-UHFFFAOYSA-N 406.414 2.447 0 40 HEAB Cc1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(CNCCCN3CCOCC3)cc12 36740442 HAGQNVHCEHTTOO-UHFFFAOYSA-N 415.925 2.488 0 40 HEAB CNC(=O)[C@H]1CN(C(=O)COC(=O)[C@@H](C)Sc2ccccc2)c2ccccc2O1 40023425 LLIXDFGGSAVPPI-RDTXWAMCSA-N 414.483 2.251 0 40 HEAB CCCn1c(N)c(C(=O)CN[C@@H](c2ccccc2)c2ccc(OC)cc2)c(=O)[nH]c1=O 58157216 XGVAWZCDKOJSRT-FQEVSTJZSA-N 422.485 2.099 0 40 HEAB CN(C)C(=O)[C@@H]1CCCN(C(=O)c2occc2CS(=O)(=O)c2ccccc2)C1 58332368 ULPGGDXCDIDRBP-OAHLLOKOSA-N 404.488 2.194 0 40 HEAB COc1cccc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)c1OC 71850211 BGXXISWVIHALBS-CQSZACIVSA-N 410.517 2.235 0 40 HEAB CS(=O)(=O)c1ccc(NC(=O)c2nnn(-c3ccc(C(F)(F)F)cc3)n2)cc1 77100411 MKCKCXYJUHBMBI-UHFFFAOYSA-N 411.365 2.337 0 40 HEAB Cc1noc(C2CCN(CC(=O)c3cc(C)n([C@H]4CCS(=O)(=O)C4)c3C)CC2)n1 78748158 VQIXKMCPCYLYCJ-KRWDZBQOSA-N 420.535 2.218 0 40 HEAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N[C@H](C)CO[C@@H]1CCOC1 79057734 IUEVLRHVNOWSCX-ZWNOBZJWSA-N 415.416 2.003 0 40 HEAB Cc1c(C2CC2)nn(-c2ccccc2)c1NC(=O)N1CCC(S(N)(=O)=O)CC1 95985652 MBDQJYBGSPUJTF-UHFFFAOYSA-N 403.508 2.343 0 40 HEAB COCCN(C)c1nc(C2CCN(C(=O)c3ccccn3)CC2)cc2c1ncn2C 96099971 JJMIJHQITUMUBR-UHFFFAOYSA-N 408.506 2.466 0 40 HEAB O=C(N1CCCC1)N1CCC[C@]2(C(=O)NCC3CC3)CN(c3ccccn3)C[C@@H]2C1 96251447 HKLDHVOAUPXHOC-CVDCTZTESA-N 411.550 2.342 0 40 HEAB CCCNS(=O)(=O)c1ccc(OCC(=O)NCc2c(OC)cccc2OC)cc1 222664696 QGXMYXQQFGDTKO-UHFFFAOYSA-N 422.503 2.087 0 40 HEAB Cc1ccc(C)c(OCCNC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c1 224020731 VJEOPMKRTUUWKE-UHFFFAOYSA-N 423.510 2.251 0 40 HEAB Cc1cc(C)cc(OCC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c1 224229146 WYMWNBRJKBNKEB-UHFFFAOYSA-N 406.504 2.128 0 40 HEAB CCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O 248223357 ILADSGPWFWVNAD-SMOZNVCYSA-N 419.481 2.155 0 40 HEAB CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccnc(OC3CCCC3)c2)cc1 252489421 JQTULHHNWRXVQF-UHFFFAOYSA-N 403.460 2.480 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCCOc1ccccc1C)O2 260850874 SLXXHPXOIIXODX-LJQANCHMSA-N 404.488 2.026 0 40 HEAB CN1CCC2(CCCN(C(=O)Cc3cccc(F)c3)[C@H]2CNC(=O)N(C)C)CC1 306130046 IUZKWSCNJYVACE-IBGZPJMESA-N 404.530 2.342 0 40 HEAB Cc1ccccc1CNC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408705094 YBINOVZCGYUHIX-OAHLLOKOSA-N 404.488 2.237 0 40 HEAB COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)c(OC)c1 409236557 RYGHKZJOUJOYCQ-MHWRWJLKSA-N 411.414 2.244 0 40 HEAB C[C@]1(O)CCCN(C(=O)NCc2cccnc2Oc2cccc(S(C)(=O)=O)c2)C1 501069214 PTSHFWHLLBIGNJ-FQEVSTJZSA-N 419.503 2.334 0 40 HEAB O=C(CN1CCOCC1)N1CCC[C@@]2(CCCN2c2ncnc3ccsc23)CC1 585100797 WUADEVLTFXXPFT-OAQYLSRUSA-N 415.563 2.375 0 40 HEAB O=C(CN1CCS(=O)(=O)CC1)NC1(c2ccc(Br)cc2)CCCC1 615951023 KYSMZPZCGIQSDF-UHFFFAOYSA-N 415.353 2.065 0 40 HEAB CCn1cc(S(=O)(=O)N2C[C@@H]3CCC[C@]3(COc3ncnc(C)c3C)C2)nc1C 1888901112 PBOKUZNEUXBAHJ-FXAWDEMLSA-N 419.551 2.488 0 40 HEAB COc1ccccc1S(=O)(=O)N1C[C@@H]2CN(c3nc(C)nc4c3CCC4)C[C@@H]2C1 1888909638 SAALTMCSVQJXSJ-IYBDPMFKSA-N 414.531 2.039 0 40 HEAB CCc1nnc2ccc(N3C[C@H]4CN(C(=O)c5ccc(OC)c(F)c5)C[C@@H]4C3)nn12 1888919565 PVGIKXYSSAXOKK-GJZGRUSLSA-N 410.453 2.043 0 40 HEAB Cc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1Cl 810345 LCRISWDYIKMAKR-UHFFFAOYSA-N 410.879 2.460 0 40 HEAB CCOC(=O)[C@H](CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1 850094 WWUKBXXJFLBSTH-AWEZNQCLSA-N 416.503 2.214 0 40 HEAB CSC[C@H](NC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCCC3)C(=O)O 2121096 JBNBVVQCBYPKEL-AWEZNQCLSA-N 405.472 2.291 0 40 HEAB biogenic O=C(COc1ccccc1F)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 3459571 QBZJWPKDPHNWGB-XNTDXEJSSA-N 404.463 2.349 0 40 HEAB COc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1S(=O)(=O)N1CCOCC1 3517534 LILSYFHEQVEYGY-UHFFFAOYSA-N 416.499 2.457 0 40 HEAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)OCc1cc(=O)n2ccsc2n1 5435204 QFAZRZCRYMXWIT-UHFFFAOYSA-N 410.455 2.216 0 40 HEAB COCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@]12C(=O)N(C)c1ccccc12 6810736 PKHDRAJSVJMWOK-QHCPKHFHSA-N 404.422 2.424 0 40 HEAB CC(C)CN(C(=O)CCNC(=O)c1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1 8128566 UINJGHQFEUFYAC-CQSZACIVSA-N 400.928 2.132 0 40 HEAB CC(C)NC(=O)N[C@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@@H]2C1 8300072 HFEPAMKHSNYMOA-FZMZJTMJSA-N 409.284 2.082 0 40 HEAB biogenic,in-vitro CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(Cc1cccnc1)c1ccc(C)cc12 8990530 KBBQXIXGPNYRBE-HXUWFJFHSA-N 409.471 2.092 0 40 HEAB NS(=O)(=O)c1ccc(CCNc2nccn(-c3cccc(Cl)c3)c2=O)cc1 9639181 AGMQNFZEZVPPCL-UHFFFAOYSA-N 404.879 2.188 0 40 HEAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2ncc(-c3ccccc3)o2)C1=O 9996009 BZYYKAFRJHVBJV-OAQYLSRUSA-N 415.413 2.285 0 40 HEAB Cc1cc(C)c(CNC(=O)[C@H](NS(=O)(=O)c2ccc(C)c(C)c2)C(C)C)c(=O)[nH]1 10457976 YIDLQWWINAYCON-LJQANCHMSA-N 419.547 2.228 0 40 HEAB O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccc(S(=O)(=O)C(F)F)cc1 10949965 RTEISQWSIIYHNX-UHFFFAOYSA-N 409.370 2.355 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)OC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 11672069 LQHYUYRBSDWLPK-CIRFHOKZSA-N 410.470 2.237 0 40 HEAB CC(=O)N[C@@H]1[C@H](O)[C@@H]2O[C@@H](c3ccco3)OC[C@@H]2O[C@@H]1Oc1ccccc1Cl 11859897 IOTAOIMWBQMEAL-WXJALIKYSA-N 409.822 2.017 0 40 HEAB CCc1cc(CC)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)n1 12518803 IYBHFYRGJPIGTG-UHFFFAOYSA-N 406.490 2.367 0 40 HEAB C[C@@H](OC(=O)c1csc(S(N)(=O)=O)c1)C(=O)Nc1ccc(F)c(Cl)c1 14188106 QURCYCGGSFOUFK-SSDOTTSWSA-N 406.844 2.372 0 40 HEAB COc1ccc(OC)c(Nc2nc(CC(=O)N3CCC(C(N)=O)CC3)cs2)c1 16850266 MBRMWMAWKWEBBM-UHFFFAOYSA-N 404.492 2.170 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)CC1 19310966 CIOKNMIGABUILB-UHFFFAOYSA-N 403.884 2.216 0 40 HEAB O=C(c1cc2c([nH]c1=O)CCCC2)N1CCC[C@@H]1Cn1nnc(-c2cccs2)n1 19344936 VODJUQYERLNMIO-CQSZACIVSA-N 410.503 2.274 0 40 HEAB CCc1nc(C)cc(N2CCN(S(=O)(=O)c3ccc4nc(O)sc4c3)CC2)n1 19523166 DFOVARXPQGLRSH-UHFFFAOYSA-N 419.532 2.174 0 40 HEAB COc1ccc([C@@H](CC(C)C)NC(=O)C2CCN(S(=O)(=O)N(C)C)CC2)cc1 20461199 SEQODUHVQMSXOR-LJQANCHMSA-N 411.568 2.417 0 40 HEAB COCCNC(=O)COc1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 22231513 LOJUWTFCRKTGBW-UHFFFAOYSA-N 406.504 2.103 0 40 HEAB Cc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1I 22310392 AQRJNVHOAYKFFO-UHFFFAOYSA-N 422.288 2.210 0 40 HEAB COc1ccc([C@H](CNC(=O)C(=O)Nc2cccc(C)c2C)N2CCN(C)CC2)cc1 22579186 QCLOFFCDCGPWMJ-QFIPXVFZSA-N 424.545 2.355 0 40 HEAB Cc1ccc([C@H](CNC(=O)c2cc(-c3cnn(C)c3)on2)N2CCN(C)CC2)cc1 22888255 YJCVPFCTBSRHKH-FQEVSTJZSA-N 408.506 2.102 0 40 HEAB CCC1CCC2(CC1)NC(=O)N(CC(=O)O[C@@H](C)C(=O)N1CCC(C)CC1)C2=O 23623065 RXINLFBFQMCSTN-FQWCMUAHSA-N 407.511 2.067 0 40 HEAB NC(=O)c1nn(CC(=O)Nc2ccccc2OC(F)(F)F)c(=O)c2ccccc12 32837421 YGUHTPMYICMSRZ-UHFFFAOYSA-N 406.320 2.033 0 40 HEAB CN(CCNC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccccc1 44916972 ZQXQFTNJRJKNOC-SFHVURJKSA-N 423.922 2.120 0 40 HEAB Cc1ccc(NC(=O)Cn2cnc3nc(N4CCSCC4)sc3c2=O)cc1F 45970667 MAWBGTFSDXTHKG-UHFFFAOYSA-N 419.507 2.492 0 40 HEAB CCn1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(F)c3)CC2)cn1 48301951 IJZNLAQVAILSRR-UHFFFAOYSA-N 410.471 2.090 0 40 HEAB CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)NCc3ccccc3)c(N)n2)CC1 49401514 DAJZBMJIIGXXNC-UHFFFAOYSA-N 412.494 2.046 0 40 HEAB Cc1ccc(NC(=O)Cn2cccc(S(=O)(=O)N3CCCC3)c2=O)cc1Cl 49408966 JQNBEOZIAIYISK-UHFFFAOYSA-N 409.895 2.233 0 40 HEAB CCS(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(C)cc1C)C(=O)CO2 72328309 UDOZLUYAZSTUNN-UHFFFAOYSA-N 402.472 2.461 0 40 HEAB Cc1nn(C)c(C)c1C(=O)N1CCC[C@H](S(=O)(=O)N2CCc3ccccc32)C1 95999100 VHEAVCOAYCKASV-KRWDZBQOSA-N 402.520 2.034 0 40 HEAB COc1cccc(N(CCCC(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)c1 222592317 CNMBKQQCGOJFAD-UHFFFAOYSA-N 420.487 2.287 0 40 HEAB CNS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(OC)c(Cl)c2)c1 222980473 MGDUZDUPDXGCOA-UHFFFAOYSA-N 404.897 2.366 0 40 HEAB C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223271546 ZUNRFLYEMUIYTL-LLVKDONJSA-N 409.414 2.105 0 40 HEAB COc1ccccc1CCCNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 225086041 NNWIJOGEVHTWNN-UHFFFAOYSA-N 402.472 2.260 0 40 HEAB COC(=O)c1ccc(OC)c(S(=O)(=O)N[C@H](c2cccnc2)C2CCOCC2)c1 225625408 MXFFYDLTDLTCCH-IBGZPJMESA-N 420.487 2.323 0 40 HEAB O=C(NCCn1nc(-c2ccco2)ccc1=O)c1ccc(O[C@H]2CCSC2)nc1 225715542 HZAQNRNSBUONQQ-HNNXBMFYSA-N 412.471 2.213 0 40 HEAB O=C(Cn1ccc(O)nc1=O)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257316572 VGDSJDXQLPEWLK-HNNXBMFYSA-N 412.421 2.073 0 40 HEAB O=c1c(=O)n2c(nn1CC1CCCCC1)CO[C@]1(CCN(Cc3ccsc3)C1)C2 306132961 LXPDAFYZVZBHSF-NRFANRHFSA-N 416.547 2.222 0 40 HEAB CN(C)CCNC(=O)C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O 524731840 MFMIUKKQKUPNCA-HNNXBMFYSA-N 424.453 2.427 0 40 HEAB biogenic CCN1C(=O)[C@@H]2CN(c3ccc(-c4ccc(Br)s4)nn3)CCN2C1=O 672232382 FJGFIKJTRCQMQK-NSHDSACASA-N 422.308 2.440 0 40 HEAB Cc1nccc(N2CCC3(CC2)OC(=O)N2CCN(C(=O)c4cccs4)C[C@H]23)n1 1549163073 YLOMKBBFDQMYQL-INIZCTEOSA-N 413.503 2.162 0 40 HEAB COc1cnc(OC2CCN(c3ncnc4c3nnn4-c3ccccc3)CC2)nc1 1889249508 YVGZWPZRRIREMH-UHFFFAOYSA-N 404.434 2.057 0 40 HEAB CCCn1c(SCC(=O)Nc2c(C)cccc2C)nc2c1c(=O)n(C)c(=O)n2C 880829 HYRMCQVAWGRFPE-UHFFFAOYSA-N 415.519 2.191 0 40 HEAB CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)(C)C)[C@]12C(=O)N(C)c1ccccc12 989143 JYNBSUCPJVFGQL-QFIPXVFZSA-N 414.458 2.280 0 40 HEAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(C(=O)N(C)C)cc3)C2=O)cc1 3461791 ZYSWGEUNMJYILM-QFIPXVFZSA-N 408.458 2.103 0 40 HEAB COC(=O)COc1c(OC)ccc(S(=O)(=O)N2CCc3ccccc32)c1OC 4727419 ZXRLYGKDRVTKBB-UHFFFAOYSA-N 407.444 2.007 0 40 HEAB Cc1ccc(Cn2c(=O)c3c(nc4n(C[C@H]5CCCO5)c(C)c(C)n34)n(C)c2=O)cc1 4912386 YHKCDNMDBCYZSK-GOSISDBHSA-N 421.501 2.302 0 40 HEAB COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@@H]3CCO)C2=O)cc1 6660396 NQXFNSVAQKXIRE-UHVIJJLKSA-N 404.488 2.495 0 40 HEAB CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3 7430947 GUVAQEKRKYXCAI-ZDUSSCGKSA-N 409.446 2.304 0 40 HEAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)CN1C(=O)NC2(CCCCC2)C1=O 7979630 CSXXFOZJGUGYGM-UHFFFAOYSA-N 415.450 2.323 0 40 HEAB O=C(Nc1ccnn1Cc1ccco1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 7987582 WZSAMJALFGAOKG-CQSZACIVSA-N 408.414 2.287 0 40 HEAB CC(C)CN(C(=O)CCNC(=O)c1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 8131695 DSZYCGDCSKDGAB-MRXNPFEDSA-N 400.928 2.132 0 40 HEAB CS(=O)(=O)N1CCCc2ccc(NC(=O)C(=O)NCc3ccccc3Cl)cc21 10221040 DBDLGSHUPSPNFK-UHFFFAOYSA-N 421.906 2.307 0 40 HEAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)c1 11858077 QTORZTDWCJDAPU-UHFFFAOYSA-N 408.501 2.479 0 40 HEAB Cc1nn(CC(=O)NCCCN2CCCC[C@@H]2C)c(=O)c2cc3sccc3n12 12115271 YVLWPJNIEUUMCR-AWEZNQCLSA-N 401.536 2.400 0 40 HEAB O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2cnoc2-c2ccncc2)CC1 12234645 OEYAONYORKXUJE-UHFFFAOYSA-N 416.434 2.022 0 40 HEAB CC(C)(C)c1n[nH]c(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)n1 12258532 SXAYJODURFZCIU-CQSZACIVSA-N 408.549 2.415 0 40 HEAB COCCNS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccncc2)c1 12522631 LQKAHIPUDCZONP-UHFFFAOYSA-N 414.281 2.021 0 40 HEAB CCOc1ccc(N2C(=O)c3ccccc3N[C@H]2c2cn(C)c(=O)n(C)c2=O)cc1 12545592 XVXUHEVYPPFXBZ-LJQANCHMSA-N 406.442 2.254 0 40 HEAB COc1ccc(NC(=O)COc2ccccc2C(=O)N2CCOCC2)c(OC)c1 12820204 NOLSUZKQFQQARF-UHFFFAOYSA-N 400.431 2.194 0 40 HEAB CC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 13425121 HDEDWNHZBWFQCB-YQKAUVFSSA-N 404.503 2.352 0 40 HEAB biogenic,in-vitro Cc1ccc(N2CCN(C(=O)CC3=Nc4ccccc4S(=O)(=O)N3)CC2)c(C)c1 15678490 UKUSJJPCYKZSLI-UHFFFAOYSA-N 412.515 2.364 0 40 HEAB CCOC(=O)N1CCC(NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)CC1 15741189 NNOITZKWSREUBM-UHFFFAOYSA-N 411.524 2.068 0 40 HEAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)CC1 16740344 JMABGRMGVITEHI-UHFFFAOYSA-N 423.922 2.294 0 40 HEAB C[C@H](Oc1ccc(F)cc1)C(=O)NC1CCN(c2ncc3c(n2)CCOC3)CC1 19079967 ZRPOSJXVWAQINA-AWEZNQCLSA-N 400.454 2.241 0 40 HEAB CCc1nnsc1C(=O)N1CCC(c2nc(-c3nccs3)cc(=O)[nH]2)CC1 19521847 RSLJCZNTXCJCFO-UHFFFAOYSA-N 402.505 2.327 0 40 HEAB CC(C)[C@@H](CNC(=O)c1cc(N2CCOCC2)nc2ccccc12)N1CCOCC1 19718088 CHLAYFKXKGIPSS-OAQYLSRUSA-N 412.534 2.158 0 40 HEAB COc1ccc(-c2c3c(nc4nc(N5CCOCC5)[nH]c(=O)c24)CCCC3=O)cc1 19820064 FHADKFCJQUPFNJ-UHFFFAOYSA-N 406.442 2.349 0 40 HEAB Cc1ccc(S(=O)(=O)N(C[C@@H](O)CN2CCOCC2)c2cccc(C)c2)cc1 19882253 BAGBLKBTPKMFJH-FQEVSTJZSA-N 404.532 2.192 0 40 HEAB COc1ccc([C@@H](C)NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1OC 20012835 YVWKSPVEAADFDA-OAHLLOKOSA-N 406.504 2.343 0 40 HEAB O=C([C@H]1CCCO1)N1CCN(C[C@H](O)COc2cc(Cl)ccc2Cl)CC1 23409162 JPDJOQWJRFFBAJ-GOEBONIOSA-N 403.306 2.056 0 40 HEAB C[C@H](NC(=O)c1ccc(=O)n(Cc2ccccc2)n1)c1ccc(S(C)(=O)=O)cc1 31497500 HCRWNVFNTKALOV-HNNXBMFYSA-N 411.483 2.186 0 40 HEAB O=C(Nc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)N[C@@H]1CCS(=O)(=O)C1 32097332 WLJHXWCLWKESRY-GOSISDBHSA-N 419.478 2.107 0 40 HEAB CCOC(=O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1OCC 33659971 RWKIQPVZFUATJA-SFHVURJKSA-N 406.435 2.218 0 40 HEAB C[C@H]1Cc2cc(C(=O)Nc3ccc(CC(=O)N(C)C)cc3)ccc2N1S(C)(=O)=O 45963159 ZNHQXDPSMCBVON-AWEZNQCLSA-N 415.515 2.280 0 40 HEAB C[C@@H]1CCCN(c2nccn3c(=O)n(CC(=O)Nc4cccc(Cl)c4)nc23)C1 49399871 HVFBWSPQPLMZEW-CYBMUJFWSA-N 400.870 2.419 0 40 HEAB O=C(CCN1C(=O)S/C(=C\c2cccc(Cl)c2)C1=O)N[C@H]1CSC[C@H]1O 54360992 SPFOHNZDMGQMDX-RBVCKMPFSA-N 412.920 2.359 0 40 HEAB C[C@@H]1CCCN(Cc2ccc(CNC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)cc2)C1 60548611 JKOAALIAIJEOTA-OTWHFAOWSA-N 421.541 2.342 0 40 HEAB COc1ccc(CNC(=O)Cn2nc3cc(-c4ccccc4)nc(C)n3c2=O)cc1 67235178 SJBJMFKQUJRSLT-UHFFFAOYSA-N 403.442 2.191 0 40 HEAB Cc1cc(N2CCOCC2)nc(C2CCN(C(=O)c3cc(C4CC4)nn3C)CC2)n1 72337139 XKOJXQKRKWDGLX-UHFFFAOYSA-N 410.522 2.252 0 40 HEAB Cc1nc([C@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)ncc1C(=O)N(C)C 72345570 ANYUZQYGEMADRO-KRWDZBQOSA-N 402.520 2.196 0 40 HEAB Cc1ccc(OC2CCN(C(=O)CCNS(=O)(=O)c3ccccc3)CC2)nc1 95464900 QDQCEUZVOXPVDD-UHFFFAOYSA-N 403.504 2.128 0 40 HEAB O[C@@H](COC[C@H]1C[C@@H]2CC[C@@H]1C2)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 101244332 UNWXQKNXCPTZFK-CWJKEVGVSA-N 402.535 2.347 0 40 HEAB CC(C)Oc1ccc(CNC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1 219668517 JXMYOTNXYXEPRE-UHFFFAOYSA-N 402.472 2.325 0 40 HEAB COc1ccc(CN(C)C[C@]2(O)CCCN(C(=O)c3n[nH]c4c3CCC4)CC2)cc1 257322842 WHPUODMNTKOGNH-QHCPKHFHSA-N 412.534 2.396 0 40 HEAB CN(C)CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3CN(CC(N)=O)CC[C@H]3O[C@@H]21 257342246 ZNTJLMKBQDQGGF-FLTJSSMESA-N 417.550 2.051 0 40 HEAB O=S(=O)(c1ccc(F)cc1)N1C[C@@H]2CCCN2C[C@H]1Cn1nnc2ccccc21 257366627 JKTJZLGAYYZZPG-IRXDYDNUSA-N 415.494 2.108 0 40 HEAB OC[C@@H]1O[C@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@H]1O 306122899 AHFWIQIYAXSLBA-OFOKGCAXSA-N 404.459 2.146 0 40 HEAB O=C(NC[C@H]1CCC2(CN(C(=O)C34CC5CC(CC(C5)C3)C4)C2)OC1)c1cnccn1 575406130 WHRHKUVPEBVXEH-DNBYOKIBSA-N 424.545 2.430 0 40 HEAB CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@]12C(=O)Nc1ccccc12 2139146 SEHYZBRPWQNYQW-QFIPXVFZSA-N 404.378 2.157 0 40 HEAB biogenic CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)C1=O 3596009 BMACPBFBRMWJOA-QFIPXVFZSA-N 406.442 2.219 0 40 HEAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1cccc(C)c1 4853511 KSCKWOFEXXHSPE-UHFFFAOYSA-N 414.439 2.485 0 40 HEAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nc(-c3ccccc3)n[nH]1)C2=O 5210018 BOYFDHWYYWMBFT-UHFFFAOYSA-N 414.491 2.096 0 40 HEAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(Cl)ccc2Cl)c1 5531008 YTDHWVKAJGLCSP-UHFFFAOYSA-N 403.243 2.436 0 40 HEAB COc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 5633517 QURMWVBJWCQOLS-JXMROGBWSA-N 402.472 2.368 0 40 HEAB COc1cc(Cc2n[nH]c(=S)n2-c2ccccc2)c(S(N)(=O)=O)cc1OC 6544817 JHAODXSUTHZFKP-UHFFFAOYSA-N 406.489 2.185 0 40 HEAB CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cc(OC)c(OC)c(OC)c2)n1 7419509 YLGHCSKWDURREJ-UHFFFAOYSA-N 413.434 2.105 0 40 HEAB Cc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cccc(C)c2C)CC1=O 8038271 VYPVWUCWWMKXHQ-QGZVFWFLSA-N 423.469 2.287 0 40 HEAB Cn1c(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)nc2ccccc21 8157217 ZJOMCSPYJGGOAY-AWEZNQCLSA-N 418.544 2.352 0 40 HEAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)c2ccc3c(c2)OCCCO3)C1=O 9411652 ASQIXQZZLNOMEP-JOCHJYFZSA-N 424.409 2.227 0 40 HEAB Cc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1 9569864 BLEYVSKXEWPDHX-UHFFFAOYSA-N 405.495 2.016 0 40 HEAB COC(=O)C1CCN(C(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)CC1 10542215 DLYLVRCFSBFXQQ-UHFFFAOYSA-N 410.536 2.261 0 40 HEAB COc1cc(OC)c(OC)cc1CNC(=O)c1cccc(N2CCCS2(=O)=O)c1 12907026 WHDLRYWVRGMGNJ-UHFFFAOYSA-N 420.487 2.182 0 40 HEAB COC(=O)CCn1c(SCC(=O)N2CCCC[C@H]2C)nc2ccccc2c1=O 12974023 QCVLTTOQQDGLGB-CQSZACIVSA-N 403.504 2.453 0 40 HEAB O=C(COC(=O)COc1ccc(Br)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1 12997370 JBRPJCQPTNTWGS-UHFFFAOYSA-N 420.219 2.179 0 40 HEAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)C1CC1 14200296 RSKMRWDUJTZLBV-CYBMUJFWSA-N 402.472 2.422 0 40 HEAB C[C@@H](Sc1nnc(NC[C@H]2CCCO2)s1)C(=O)Nc1ccc(C(N)=O)cc1 14246191 VURBNIVXALZCEE-ZWNOBZJWSA-N 407.521 2.347 0 40 HEAB Cc1nn(C(=O)c2ccc3c(c2)OCO3)c(C)c1S(=O)(=O)N1CCCCCC1 16976245 AHMQLPKTWZFHNJ-UHFFFAOYSA-N 405.476 2.482 0 40 HEAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)c1ccccc1 17178152 TZQMFUAPBCHONA-UHFFFAOYSA-N 419.466 2.210 0 40 HEAB COc1cccc(C(=O)N2CCN(Cc3cc(-c4ccncc4)nn3C)CC2)c1OC 19289065 IUTWXAJZXFSBQM-UHFFFAOYSA-N 421.501 2.457 0 40 HEAB CC(=O)NCC(=O)N1CCCC[C@H]1c1nc(C)c2c(n1)N(Cc1ccccn1)CCC2 19706283 KGDVFALGESSOHR-FQEVSTJZSA-N 422.533 2.323 0 40 HEAB COc1ccc(OC[C@@H](C)NC(=O)CN(c2cccc(C)c2)S(C)(=O)=O)cc1 22432145 XHEAEJOZBAZDLX-MRXNPFEDSA-N 406.504 2.353 0 40 HEAB CCc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(OC)cc2)N2CCN(C)CC2)cc1 22579214 LMEZNFNMHCDXQG-JOCHJYFZSA-N 424.545 2.301 0 40 HEAB O=C(CN1CCN(Cc2nc3ccc(Cl)cc3c(=O)[nH]2)CC1)N1CCCCCC1 22779143 FWZKJUMYVTZJBR-UHFFFAOYSA-N 417.941 2.097 0 40 HEAB COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2C)N2CCN(C)CC2)cc1 22795457 RJBFDGCELYGYSW-OAQYLSRUSA-N 410.518 2.047 0 40 HEAB CCn1cccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2C)c1=O 23136311 JMIDDAXHQNYDGF-UHFFFAOYSA-N 413.459 2.123 0 40 HEAB COC(=O)c1ccc(CN(C)C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1 30204209 VPMFICUCJCTJAT-MRXNPFEDSA-N 410.426 2.213 0 40 HEAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC[C@@H]1c1nnc2ccccn12 32814169 BXSHDSWFUYNQHY-OAHLLOKOSA-N 400.460 2.416 0 40 HEAB CCCc1nnc(S)n1CC(=O)NCc1ccc(CN2C[C@H](C)O[C@@H](C)C2)cc1 32830675 INQYBQIKAORRJZ-HOTGVXAUSA-N 417.579 2.445 0 40 HEAB O=C(Cn1nc2c(c1NC(=O)c1cnccn1)CSC2)NCc1ccc(F)cc1 35596869 HATDOLPMXIJECR-UHFFFAOYSA-N 412.450 2.128 0 40 HEAB C[C@H](NC(=O)COC(=O)c1ccc(N2CCCS2(=O)=O)cc1)c1cccs1 36394544 LTWSXSFSSKFZMN-ZDUSSCGKSA-N 408.501 2.322 0 40 HEAB O=C(c1cccs1)N1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 36614644 QFQPEAZGKKCEQI-UHFFFAOYSA-N 419.528 2.022 0 40 HEAB CCN(CC(=O)Nc1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)cc1 39985390 BBFJFFJEKHONIL-UHFFFAOYSA-N 408.476 2.362 0 40 HEAB COc1cc(CC(=O)NCc2ccc(N3CCO[C@H](C)C3)nc2)cc(OC)c1OC 40112398 RECFBABVPSEHMK-OAHLLOKOSA-N 415.490 2.191 0 40 HEAB CCOC(=O)C[C@@H](c1ccccc1)C1CCN(S(=O)(=O)N2CCOCC2)CC1 40139349 IQECXZSTJFMCRX-IBGZPJMESA-N 410.536 2.012 0 40 HEAB COc1ccccc1N1CCN(C[C@H](O)COCCOc2ccc(F)cc2)CC1 41690258 OYAZWPNFXZROKZ-IBGZPJMESA-N 404.482 2.413 0 40 HEAB CCN(C(=O)Cn1c(=O)n(CCOC)c(=O)c2sccc21)c1cccc(C)c1 57485917 IJZTUQFBUXGMIX-UHFFFAOYSA-N 401.488 2.233 0 40 HEAB O=C(NC1CCSCC1)C1CCN(S(=O)(=O)c2cccnc2Cl)CC1 58162240 OLWZORISXFNXLN-UHFFFAOYSA-N 403.957 2.148 0 40 HEAB Cc1c(C2CC2)n[nH]c1NC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 58246365 QNOAHIOENHJOSE-OAHLLOKOSA-N 404.492 2.305 0 40 HEAB COc1ccc2cnn(CC(=O)NCCc3c[nH]c4ccc(F)cc34)c(=O)c2c1OC 72402686 VRSXTWKBGYPXIC-UHFFFAOYSA-N 424.432 2.393 0 40 HEAB Cc1cc(=O)c(OCc2ccccc2)cn1CC(=O)N1CCN(c2ccccn2)CC1 72404319 MJPKKOWQORGMDM-UHFFFAOYSA-N 418.497 2.480 0 40 HEAB C[C@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1nc(C(C)(C)C)cs1 72406415 VJLCGAVRYYMLMT-ZDUSSCGKSA-N 417.539 2.089 0 40 HEAB CCO[C@@H]1C=C[C@H](OC(=O)c2ccccc2)[C@H](O)[C@]1(O)COC(=O)c1ccccc1 85881029 RDUAKQUSLVHHOC-SRYPRDQNSA-N 412.438 2.136 0 40 HEAB biogenic,in-vitro CCOC(=O)[C@]1(C)Oc2cc(NC(=O)COc3ccccc3OC)ccc2NC1=O 96183240 QMTYTORIJBPRBE-OAQYLSRUSA-N 414.414 2.365 0 40 HEAB CN1CC(=O)N(c2cccc(F)c2)C[C@]12CCN(S(=O)(=O)c1ccccc1F)C2 96237991 RYJKTTUGLVONSD-HXUWFJFHSA-N 421.469 2.077 0 40 HEAB CCOc1nc(NCc2ccco2)nc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1 100625031 IFQYVEIGGKZCNY-GJZGRUSLSA-N 408.462 2.261 0 40 HEAB COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(OC)c(Cl)c2)s1 223320200 WRLMKXDZRLGPNG-UHFFFAOYSA-N 409.898 2.266 0 40 HEAB Cc1cccc(CN2CC[C@]3(CCn4c3nn(Cc3cccs3)c(=O)c4=O)C2)c1 306131185 JYHGPNXXILFMOC-QFIPXVFZSA-N 408.527 2.371 0 40 HEAB CCOCCCNC(=O)C1CCN(S(=O)(=O)c2ccc(OCC)c(C)c2)CC1 408557728 HPHOBULXNHDXMN-UHFFFAOYSA-N 412.552 2.337 0 40 HEAB C[C@H](Oc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1)C(=O)N1CCOCC1 408598177 XPDYWEZLWMGVME-SJORKVTESA-N 418.515 2.352 0 40 HEAB COCCNC(=O)c1cc(S(=O)(=O)Nc2cccc(NC(C)=O)c2)ccc1C 408612925 ZPYHWEUZFQXNOD-UHFFFAOYSA-N 405.476 2.130 0 40 HEAB CCOC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cccc([C@@H]3CNC(=O)C3)c2)c1 507935070 MGZFDONYSFRVPW-HNNXBMFYSA-N 418.471 2.276 0 40 HEAB O=C1C[C@]2(CCN(C(=O)NCc3cccc(-c4nc(CC(F)(F)F)no4)c3)C2)CN1 576081506 QILVUADPDSMPHV-GOSISDBHSA-N 423.395 2.263 0 40 HEAB COCCN1C(=O)C[C@@H](CNC(=O)c2ccc(COC)o2)[C@@H]1c1cnn(C(C)C)c1 583622129 QVWVABMJEWZZAT-MGPUTAFESA-N 418.494 2.169 0 40 HEAB Cc1cc(=O)c(O)c(C2(CC(=O)NC[C@@H]3COc4ccccc4O3)CCOCC2)o1 1547138415 LBWKKYHDRZYTLX-OAHLLOKOSA-N 415.442 2.048 0 40 HEAB biogenic Cc1cnc(O)n1-c1ccc(C(=O)NCc2ccc(CN3CCNC3=O)cc2)cc1 1557963222 CNJJFTOEDQZWKY-UHFFFAOYSA-N 405.458 2.342 0 40 HEAB Cn1c(=O)c2c(nc(NCCc3ccccc3)n2Cc2ccccc2F)n(C)c1=O 832606 HLDXRLKHKBQXKW-UHFFFAOYSA-N 407.449 2.276 0 40 HEAB Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)C(F)(F)F)CC4)nc32)cc1 1324602 KLWKFRBLLLLBGB-UHFFFAOYSA-N 420.395 2.140 0 40 HEAB CN1C(=O)N(C)C2(CCN(C[C@H](CC3OCCO3)c3ccc(F)cc3)CC2)C1=O 1641787 ANOMMQAZHCWMRH-INIZCTEOSA-N 405.470 2.031 0 40 HEAB CCOCCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 3351234 IEKORJRAJCLWSR-ZIAGYGMSSA-N 418.943 2.294 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccccc2)cc1 3351909 BVRDSKHLFXMIOD-UHFFFAOYSA-N 404.488 2.190 0 40 HEAB Cn1c(=O)n(CCCO)c(=O)c2c1nc1n(-c3ccccc3)c(-c3ccccc3)cn21 4304035 PIYHKGBWFFNNGJ-UHFFFAOYSA-N 415.453 2.188 0 40 HEAB CCCn1nc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)ccc1=O 6864360 CIMJIQWDOHGAGQ-UHFFFAOYSA-N 418.519 2.389 0 40 HEAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(C)(=O)=O 6879980 JOBDLKJYJLBNCP-UHFFFAOYSA-N 407.467 2.370 0 40 HEAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)C1CCC1 7951594 VGYBNEDRTHRSKG-UHFFFAOYSA-N 407.536 2.436 0 40 HEAB COc1ccc(CNC(=O)[C@@H](CCSC)NS(=O)(=O)c2ccccc2)cc1 7969333 LVMPVAXYYPLPNS-GOSISDBHSA-N 408.545 2.412 0 40 HEAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1)Nc1ccc(Cl)cc1 8036625 WGJYXVSGYPBVAS-CQSZACIVSA-N 415.833 2.015 0 40 HEAB O=C1O[C@H]2[C@H](O)C[C@@H]1[C@@H]1[C@H]2N(Cc2ccc(F)cc2)C(=S)N1Cc1ccco1 8295608 BGTIMTYWPYRPKR-ZKXLYKBJSA-N 402.447 2.065 0 40 HEAB biogenic,in-vitro CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1nn(C)c(=O)c2ccccc12 8900035 IGOJONMCLCPYEO-UHFFFAOYSA-N 423.860 2.486 0 40 HEAB COc1ccc(OCC(=O)NCCOc2ccc3nnc(-c4ccccc4)n3n2)cc1 11694580 XTRSKHVQOXJLQH-UHFFFAOYSA-N 419.441 2.374 0 40 HEAB COc1ccc(N2CCN(C(=O)c3ccccc3I)CC2)nn1 12444086 MHCFQYFUZFHWCQ-UHFFFAOYSA-N 424.242 2.052 0 40 HEAB C[C@@H](OC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)N1CC(=O)Nc2ccccc21 12845059 DAFCEATZFPUOHB-LLVKDONJSA-N 411.439 2.261 0 40 HEAB CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCc1cccc(F)c1 12939120 AQHKRQKNTYJPDP-GOSISDBHSA-N 403.479 2.248 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@@H]1Cc2cc(Cl)ccc2O1 15718788 UMHCNGVDSKPVPF-SFHVURJKSA-N 406.891 2.483 0 40 HEAB O=C1CCOC[C@]2(CN(Cc3ccccc3-n3cccn3)C[C@H]2c2cccnc2)N1 19349471 VZHXNZLXHSEMKD-REWPJTCUSA-N 403.486 2.142 0 40 HEAB CC(C)N1CCN(CC(=O)N2C[C@@H](c3csnn3)[C@H](c3ccc(F)cc3)C2)CC1 19447991 JWGFZVYJCANWRW-RBUKOAKNSA-N 417.554 2.413 0 40 HEAB COc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(C)CC2)cc1OC 19589851 OSYOEAHOMLJJLO-OAQYLSRUSA-N 408.506 2.075 0 40 HEAB Cc1ccc([C@]2(O)CCN(C(=O)c3cc4nccc(-c5cnn(C)c5C)n4n3)C2)cc1 19719015 CEJHMTVKBBHPAR-QHCPKHFHSA-N 416.485 2.480 0 40 HEAB Cc1cccc([C@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)N2CCOCC2)c1 19819986 SFPZLNCMQGCSMC-IBGZPJMESA-N 418.515 2.118 0 40 HEAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)cc1OC 20018887 MBEJWIIYLGWJKU-UHFFFAOYSA-N 422.503 2.086 0 40 HEAB COc1ccc(CNC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)cc1OC 20106055 WHXKIOVWZSXETD-UHFFFAOYSA-N 412.895 2.440 0 40 HEAB O=C(NCc1ccc(N2CCOCC2)nc1)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 21122441 SDPCIWNXIUZWRN-IBGZPJMESA-N 423.517 2.479 0 40 HEAB CCc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(F)cc2)N2CCN(C)CC2)cc1 22796084 NJPJMZQJTUEDBM-NRFANRHFSA-N 412.509 2.432 0 40 HEAB O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CN1CCN(CCOc2ccc(Cl)cc2)CC1 23256856 ZCXSSIIYDDNCAT-RTBURBONSA-N 403.910 2.245 0 40 HEAB COc1ccc(-c2nc(C)c(C(=O)O[C@@H](C)C(=O)N3CCNC3=O)s2)cc1OC 25820081 ZPQMBKHGDFVLLI-NSHDSACASA-N 419.459 2.233 0 40 HEAB O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2cc(F)cc3c2OCOC3)CC1 26470665 MOVOTRDGGAEUTP-UHFFFAOYSA-N 410.442 2.338 0 40 HEAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)N(C)Cc2ccccc2)cc1C 28210071 OMOFIMTYAKQOHG-GOSISDBHSA-N 416.499 2.342 0 40 HEAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1 30863053 BSWWQFXMXGJPOX-AWEZNQCLSA-N 409.483 2.325 0 40 HEAB O=C(c1ccc(Cn2ccnc2)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 30947310 VPJJNPBHYMFGET-UHFFFAOYSA-N 410.499 2.078 0 40 HEAB C[C@H](NC(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(N)=O)C1CC1 32777627 IESOBCAMYXPXGJ-AWEZNQCLSA-N 416.547 2.449 0 40 HEAB Cn1nc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)N2CCCC2)c2ccccc2c1=O 32902913 KEGGLAICWTWMAJ-FQEVSTJZSA-N 416.481 2.123 0 40 HEAB COC(=O)CN1C(=O)S/C(=C\c2cc(OC)c(O)cc2Br)C1=O 33787970 PMYMKMGBOVIZNX-WCIBSUBMSA-N 402.222 2.373 0 40 HEAB Cc1c(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)oc2c1C(=O)CCC2 40130536 BCCFECMBZYVNNZ-UHFFFAOYSA-N 416.499 2.395 0 40 HEAB CCN1CCN(CCCNC(=O)c2ccc(F)cc2I)CC1 48217858 DVSSMTVTYODRPN-UHFFFAOYSA-N 419.282 2.188 0 40 HEAB O=S(=O)(NC[C@H](c1ccccc1)N1CCOCC1)c1cccc2nsnc12 48325360 ZGFZSMXUGOZTIN-MRXNPFEDSA-N 404.517 2.043 0 40 HEAB CCOC(=O)C1CCN(C(=O)Cn2c(-c3ccc(OC)cc3)nc(C)cc2=O)CC1 67198636 ZQBRBCZJCMBCBI-UHFFFAOYSA-N 413.474 2.029 0 40 HEAB O=S(=O)(NCc1ccc(Cl)cc1)c1cccc(S(=O)(=O)NC2CC2)c1 84380040 CDDJHKTVECBVRC-UHFFFAOYSA-N 400.909 2.259 0 40 HEAB COCCCN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 89410250 OMKJTTAKYYYRKN-UHFFFAOYSA-N 420.531 2.081 0 40 HEAB CC(C)n1cnc2ccc(NC(=O)C[C@H]3NC(=O)c4ccccc4NC3=O)cc2c1=O 96115401 ZEZAYUPABFSRKP-GOSISDBHSA-N 419.441 2.057 0 40 HEAB biogenic O=C(NCc1ccccc1)[C@@H]1Cn2ccnc2C2(CCN(C(=O)C3CCC3)CC2)O1 96144705 WURROEICZJVBPG-IBGZPJMESA-N 408.502 2.216 0 40 HEAB COC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(C)c1 224640848 PXPBTBTXOCLAQI-UHFFFAOYSA-N 409.460 2.389 0 40 HEAB CCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)NC2(c4ccc5c(c4)OCO5)CCCC2)[C@H]3C1=O 249696206 SJVNKLMYHKLWMS-YQYRJILISA-N 410.470 2.103 0 40 HEAB Cc1cn2c(=O)c(C(=O)N3CCO[C@]4(CCCC[C@@H]4N4CCCC4)C3)cnc2s1 306137734 REOOPRHAUYYKKO-LAUBAEHRSA-N 416.547 2.314 0 40 HEAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)N1CCc2c(O)ncnc2C1 504148995 LRPCGYLQLVSGJI-MRXNPFEDSA-N 416.865 2.034 0 40 HEAB CN(CC1(O)CCCC1)C(=O)CCSCCC(=O)N(C)CC1(O)CCCC1 504848523 HKFXZVRJIOEUHH-UHFFFAOYSA-N 400.585 2.027 0 40 HEAB CC(C)N1C[C@@H]2C[C@H]1C(=O)NC[C@@H]1CCC[C@@H](CCOc3ccccc3C(=O)N2)O1 514287693 ZBWYZEOFBHMOGW-JPLJXNOCSA-N 415.534 2.104 0 40 HEAB C[C@H]1Oc2ccc(S(=O)(=O)NNc3ccc(Br)cc3)cc2NC1=O 585289759 NIMBYEYEDZNREC-SECBINFHSA-N 412.265 2.474 0 40 HEAB Cc1ccc(C(=O)N2CCN3C(=O)OC4(CCN(c5ccc(F)cn5)CC4)[C@H]3C2)o1 1549160523 GFBCGVAAGPIXDU-QGZVFWFLSA-N 414.437 2.438 0 40 HEAB COc1cc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)ccn1 1775972620 NYRVTXBUICKYNQ-UHFFFAOYSA-N 415.393 2.147 0 40 HEAB CC(C)(C)c1ccc(N2C[C@@H]3CN([C@@H]4CCN(CC(F)(F)F)C4=O)C[C@H]3C2)nn1 1888853527 UQGXFPKIAYRPTO-SOUVJXGZSA-N 411.472 2.305 0 40 HEAB CCn1cc(S(=O)(=O)N2C[C@@H]3CCC[C@@]3(COc3ncc(C)cn3)C2)nc1C 1888876250 UTGWOVOIJJPXNK-LPHOPBHVSA-N 405.524 2.180 0 40 HEAB CC(C)NC(=O)N1C[C@@H]2CC[C@@H](CNC(=O)CN(C)C(C)C)N2Cc2ccccc21 2055747059 BDVNIHROKQRTDB-PMACEKPBSA-N 415.582 2.414 0 40 HEAB Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C(=O)N1CCCC1 5060450 HQEIVEUIFOQTBZ-UHFFFAOYSA-N 402.472 2.438 0 40 HEAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)NC1CC1 7125248 XUVUQQHBJQJAJO-UHFFFAOYSA-N 415.515 2.098 0 40 HEAB CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)n1 7419947 RHBPCQRENZQXED-OAHLLOKOSA-N 420.473 2.126 0 40 HEAB COc1ccc(NC(=O)c2ccc(-n3cccn3)cc2)cc1S(=O)(=O)N(C)C 7735811 QCJWHMMYIIYRBI-UHFFFAOYSA-N 400.460 2.384 0 40 HEAB COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc(F)cc1)N1N=CC=C[C@H]21 9459305 CJOZVQGBOLOOTF-AFYVEPGGSA-N 419.412 2.431 0 40 HEAB CCOc1ccc2nc(SCC(=O)N3C[C@@H](C(N)=O)Oc4ccccc43)[nH]c2c1 9654509 XUULAHSPGDJDHZ-KRWDZBQOSA-N 412.471 2.333 0 40 HEAB COc1cccc(-n2c(-c3ccc(F)cc3)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)c1 10104489 YYMUJXLGYZPAIO-UHFFFAOYSA-N 405.389 2.480 0 40 HEAB COc1ccc(OCCNC(=O)CNC(=O)c2cccc(Br)c2)cc1 10292053 KADMDWWPEVEXEJ-UHFFFAOYSA-N 407.264 2.383 0 40 HEAB NS(=O)(=O)c1ccsc1C(=O)OCCOc1cccc(Br)c1 10932821 BXJZJEBFCMRLIC-UHFFFAOYSA-N 406.279 2.394 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@H](C)OC(=O)c2ccc(S(C)(=O)=O)cc2)c1 12094788 ZWWAGAYRPZOMHO-LBPRGKRZSA-N 407.444 2.291 0 40 HEAB Cc1csc([C@H](Cc2cccs2)NC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)n1 12226379 GDWVEXJGWMXIGS-HIFRSBDPSA-N 413.590 2.032 0 40 HEAB O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1nnc2ccc(C(F)(F)F)cn12 12844560 OQBDXCALVZJCJY-UHFFFAOYSA-N 419.285 2.245 0 40 HEAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NC)cc3)CC2=O)cc1 13095305 HCMWGPMHUWTNIV-HNNXBMFYSA-N 401.488 2.149 0 40 HEAB CS(=O)(=O)Cc1cccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1 13260084 BILIIGOTQIGHKW-SFHVURJKSA-N 400.456 2.138 0 40 HEAB COc1ccc(Cl)cc1NC(=O)[C@@H]1C[C@H]([C@@H](C)O)N[C@@]12C(=O)Nc1ccccc12 16026638 QMLNGBPKBHKELV-MJEGUIRGSA-N 415.877 2.494 0 40 HEAB biogenic Cc1cnc(C(=O)N2CC[C@H](c3nc4c(c(=O)[nH]3)CCN(C3CCCCC3)C4)C2)cn1 19238826 IBHKIOHXRJFDHT-INIZCTEOSA-N 422.533 2.189 0 40 HEAB COc1ccc([C@@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20013049 YZKZVNBJJKPFQU-CQSZACIVSA-N 422.503 2.210 0 40 HEAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](C(C)C)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 20611351 HYEGWQYYXAEAMH-KTIHBUSBSA-N 419.481 2.272 0 40 HEAB biogenic CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)N[C@@H](C)c2ccccc2)c1 21868995 VFFWJFSOVRNMOG-GJZGRUSLSA-N 404.488 2.408 0 40 HEAB O=C1NC(c2ccccc2)=N[C@@]1(NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F 22133964 OEUYPWCXHNYNEO-HNNXBMFYSA-N 417.796 2.454 0 40 HEAB O=C(CCn1[nH]c(=O)c2ccccc2c1=O)NCc1cccnc1OC1CCCC1 29419281 YLAMRLYOOXTMPB-UHFFFAOYSA-N 408.458 2.113 0 40 HEAB COc1cccc2cc(-c3ccc(OCC(=O)N4CCC[C@H]4C(N)=O)cc3)c(=O)oc12 32124010 ZHGJVAFMORPMSD-SFHVURJKSA-N 422.437 2.324 0 40 HEAB biogenic COc1cccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2CC(N)=O)c1 32741915 USCRBIJLSKSEMR-UHFFFAOYSA-N 411.487 2.478 0 40 HEAB C[C@H](NS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H](C(N)=O)C2)c1)c1ccccc1 33026813 RAKDYGUBIIQBFK-MAUKXSAKSA-N 415.515 2.064 0 40 HEAB O=C(NC1CC1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 44948609 RVKYSMNPYKXJOU-UHFFFAOYSA-N 401.326 2.270 0 40 HEAB COC(=O)C1=C(CN2CCN(CC(C)C)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 51318436 GLWPOJMGPRCYEJ-FQEVSTJZSA-N 400.523 2.050 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC(N)=O)cc3)C2)cc1 53475608 QWTPNZVWHOLJIF-KRWDZBQOSA-N 415.515 2.062 0 40 HEAB O=C(Cc1ccc(Cl)cc1)N1CCC[C@H](c2cc(C(=O)N3CCOCC3)[nH]n2)C1 72380662 ABLQLOXVWGHIGN-INIZCTEOSA-N 416.909 2.484 0 40 HEAB COc1cc(C(=O)O)cc(NC(=O)/C=C/c2ccc(NS(C)(=O)=O)cc2)c1OC 95424834 AULXSWXOTRFLDO-RMKNXTFCSA-N 420.443 2.425 0 40 HEAB CC(C)NC(=O)CN1CCN([C@@H](C)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 97058972 ILWLXTKQUOMNRQ-ZDUSSCGKSA-N 401.338 2.463 0 40 HEAB CC[C@H](C)[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 100778692 XDJRPBOTYGEWOQ-UVBQOVKKSA-N 417.550 2.095 0 40 HEAB COCCNC(=O)Cc1ccc(NS(=O)(=O)C[C@@]23CC[C@H](CC2=O)C3(C)C)cc1 101324238 WUBNHENLFGYOTH-IERDGZPVSA-N 422.547 2.129 0 40 HEAB CC(C)OCCCNc1ccc(C(=O)O)cc1S(=O)(=O)NC[C@H]1CCCO1 217501614 GCQIALTZLDOXJL-OAHLLOKOSA-N 400.497 2.069 0 40 HEAB COc1ccc(Cl)cc1N(CC(=O)NCCOc1ccccc1)S(C)(=O)=O 223670377 DWKNQISVPBYZDZ-UHFFFAOYSA-N 412.895 2.310 0 40 HEAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)Cc2ccc(Cl)cc2F)cc1 224266142 ABZXRKBWQWKWDT-UHFFFAOYSA-N 414.886 2.467 0 40 HEAB CCOC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(OC)cc1 224863050 GDOWHTVWYXYWQR-UHFFFAOYSA-N 407.444 2.225 0 40 HEAB CN1CCN(c2ccc(NS(=O)(=O)c3ccc4c(c3)sc(=O)n4C)cc2)CC1 225682877 HDOMSKISTOSXGO-UHFFFAOYSA-N 418.544 2.153 0 40 HEAB CCOC(=O)Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1 226001993 XQNZJHKWJDBGPC-UHFFFAOYSA-N 404.488 2.360 0 40 HEAB CC1(C)[C@H]2C[C@H]3Oc4c(ccc(O)c4C(=O)NCC4CCOCC4)[C@H](O)[C@@]3(O)[C@@H]1C2 257217890 DBACYKHTJLBJEY-MIULDMEKSA-N 417.502 2.140 0 40 HEAB CNc1nc([C@@H]2CCN(C(=O)CCc3ccccc3OC)C2)nc2c1CCN(C)C2 257333192 YAOIPNZEPPXHSO-QGZVFWFLSA-N 409.534 2.464 0 40 HEAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCCCN2CCC[C@H](C)C2)cc1 260810630 IWVBEROEOLOHHE-INIZCTEOSA-N 413.609 2.267 0 40 HEAB Cn1nccc1C(=O)N1C[C@@H]2c3cc(-c4ccc(F)nc4)ccc3S(=O)(=O)[C@H]2C1 306127639 GDYQLPGMYWLGBC-QAPCUYQASA-N 412.446 2.017 0 40 HEAB CCOCCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OCC)c(C)c2)C1 408561856 WDBRFDFGJCTECH-KRWDZBQOSA-N 412.552 2.337 0 40 HEAB CCn1cc(-c2noc(CNS(=O)(=O)c3ccc(-c4coc(C)n4)cc3)n2)cn1 575617556 UQKMMEVNQLILIA-UHFFFAOYSA-N 414.447 2.395 0 40 HEAB O=C(c1cccc2c1OCCO2)N1CCC(Cn2nc3c(cc2=O)CCCC3)CC1 585500297 GFQIQCDEYIYSDM-UHFFFAOYSA-N 409.486 2.446 0 40 HEAB COc1ccc(CN2CC3(CCN(C(=O)c4cccn(C)c4=O)CC3)CC2=O)cc1 1565556242 ZQZPQTNGBSBCCX-UHFFFAOYSA-N 409.486 2.049 0 40 HEAB Cn1cc(C(=O)N2CCCCCc3cc(Cl)ccc3OC[C@@H](O)[C@@H](O)CC2)cn1 1615162186 UAIGBBVNPJYHPH-RBUKOAKNSA-N 421.925 2.433 0 40 HEAB CC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3cccc(F)c3)c(=O)n12 2699429 ITXLBQUSDSNACF-VFTFPEKJSA-N 408.454 2.414 0 40 HEAB CCOc1ccccc1NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 3220152 DMOWQTPYHIYYDH-UHFFFAOYSA-N 420.487 2.196 0 40 HEAB CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)c1 3246223 XNAWLNJBHIYRBJ-IBGZPJMESA-N 416.499 2.288 0 40 HEAB Cc1ccc(C)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)c1 8038200 KAGLPODTOAQRBU-QGZVFWFLSA-N 423.469 2.287 0 40 HEAB COc1cc(OC)c2c(C)c(CC(=O)N[C@@H](CO)Cc3ccccc3)c(=O)oc2c1 8764271 NUKBPGRFOCFMHP-MRXNPFEDSA-N 411.454 2.381 0 40 HEAB biogenic COc1ccc(N(CC(=O)NCc2ccccc2Cl)S(C)(=O)=O)cc1OC 8782388 HNXGMAFBBXESPX-UHFFFAOYSA-N 412.895 2.440 0 40 HEAB C[C@@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)Nc1ccc(N(C)C)cc1 9161937 CVAOUIADNJTFKA-OLMNPRSZSA-N 415.490 2.188 0 40 HEAB CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1nncs1 9303510 OEUICKXZKVMIRN-UHFFFAOYSA-N 417.520 2.370 0 40 HEAB Nc1nc(CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)nc(Nc2ccc(F)cc2)n1 9336586 AGRFOJYHMQDLGU-NRFANRHFSA-N 419.420 2.230 0 40 HEAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nnc(C2CC2)s1 9466303 CQQWDTFCWACRHO-FPYGCLRLSA-N 420.516 2.088 0 40 HEAB C[C@H](C(=O)NCc1ccc(F)cc1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2 12086561 OPBJAMRMROOGDD-IQMFZBJNSA-N 424.476 2.395 0 40 HEAB O=C(NCCC(=O)N1CCC(c2noc(-c3cccnc3)n2)CC1)c1cccnc1 12225100 DBAOADZYUGIIKD-UHFFFAOYSA-N 406.446 2.053 0 40 HEAB O=C1C[C@H](C(=O)Nc2ccccc2Cl)c2c(nc(N3CCCCC3)[nH]c2=O)N1 12390238 LJVQEEAILQVBOO-NSHDSACASA-N 401.854 2.478 0 40 HEAB CCc1cc2c(=O)n(NC(=O)[C@@H]3CC(=O)N(c4cccc(OC)c4)C3)cnc2s1 13012384 NQLBDGURXBYMRF-GFCCVEGCSA-N 412.471 2.152 0 40 HEAB C[C@H]1CN(C(C)(C)CNC(=O)CCCN2C(=O)c3ccccc3C2=O)C[C@@H](C)O1 14247136 ALJDHLRVKXQNKJ-IYBDPMFKSA-N 401.507 2.067 0 40 HEAB Cc1ccc(S(=O)(=O)N(C[C@H](O)CN2CCOCC2)c2ccc(F)cc2)cc1 16839638 ZJHINWNWAZUEFH-LJQANCHMSA-N 408.495 2.023 0 40 HEAB Cc1ccc(C(=O)O)cc1N1C(=O)C[C@H](N2CCN(c3ccccc3F)CC2)C1=O 16901084 JYGVGOJTJADQFB-IBGZPJMESA-N 411.433 2.286 0 40 HEAB CCOc1ncc(C2(O)CCN(C(=O)c3noc4c3CCCC4)CC2)c(OCC)n1 19531691 MVKHZOVKAOGJTR-UHFFFAOYSA-N 416.478 2.265 0 40 HEAB COc1cc(CCC(=O)N2CC[C@H](C(=O)c3cnn(-c4ccccc4)c3N)C2)on1 19550398 YHFQDJALXFAYOO-AWEZNQCLSA-N 409.446 2.115 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1 19857467 OHAYSZVYCGQFJL-GOSISDBHSA-N 416.499 2.274 0 40 HEAB COc1ccccc1CN1C(=O)[C@@H]2[C@H](C(C)C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 20610793 GWRJPJGBVZPRFD-AZXNSQLWSA-N 419.481 2.272 0 40 HEAB biogenic CC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCCC4)nc(N)c32)cc1 20673997 HLDJBNVVPAKPMX-OAHLLOKOSA-N 408.462 2.316 0 40 HEAB CCOc1ccc(N(CC(=O)NCCN(C)c2ccccc2)S(C)(=O)=O)cc1 22333195 FILQAIQBMSSHLM-UHFFFAOYSA-N 405.520 2.104 0 40 HEAB COc1ccc([C@H](CNC(=O)C(=O)Nc2ccc(C)cc2C)N2CCN(C)CC2)cc1 22778557 SHZCUHHOCXMYKQ-QFIPXVFZSA-N 424.545 2.355 0 40 HEAB CCn1c(=O)c2ccccc2n(CC(=O)Nc2nnc(Cc3ccccc3)s2)c1=O 29852139 KFZGVUIFDAQNBB-UHFFFAOYSA-N 421.482 2.264 0 40 HEAB CCCNC(=O)CN1CCC(NC(=O)c2ccc(F)cc2Br)CC1 31932824 AJHHLVLQFQVTPV-UHFFFAOYSA-N 400.292 2.309 0 40 HEAB Cc1nc(N2CCCC2)ncc1-c1cc(=O)[nH]c(N2CCN(c3ccccc3)CC2)n1 35655401 JBAMKWDYILJHDH-UHFFFAOYSA-N 417.517 2.462 0 40 HEAB COCc1nnc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C(C)C)s1 40284397 OVLFRUWOOTXWAU-IBGZPJMESA-N 415.475 2.011 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(c3nc(-c4cccs4)no3)C2)cc1 49484229 SPYLATBFSUORMM-UHFFFAOYSA-N 418.500 2.288 0 40 HEAB CC[C@@H](C)N(C(=O)CN1CCN(c2cccc(C)c2C)CC1)[C@@H]1CCS(=O)(=O)C1 57438575 OZUVGVCSGBWVPM-UYAOXDASSA-N 421.607 2.240 0 40 HEAB CC(C)NC(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O 57503367 VGBYNZFGSFQSNX-UHFFFAOYSA-N 412.837 2.391 0 40 HEAB COc1cc2ncn(CC(=O)N3CCO[C@@H](c4ccccc4)C3)c(=O)c2cc1OC 95480160 OFUCEHSMHLKLEZ-HXUWFJFHSA-N 409.442 2.014 0 40 HEAB CN1CC(=O)N(c2cnn(C)c2)C[C@@]12CCN(C(=O)c1ccc3ccccc3c1)C2 96050395 HKGVNBXXJINBSI-QHCPKHFHSA-N 403.486 2.137 0 40 HEAB COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)[C@]3(C)O[C@@H]3C(=O)[C@H]12 100305275 TZDGPAORZKZPBB-NJIZAUKHSA-N 402.057 2.189 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21)Nc1ccccc1F 101416198 APKCQLUOHNWCRU-CVEARBPZSA-N 401.785 2.411 0 40 HEAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc(F)cc1)C(=O)N1[C@@H](C)CCC[C@@H]1C 104216871 SHJMBRDVVNKDJS-KKUMJFAQSA-N 414.499 2.215 0 40 HEAB O=C(Cn1cnc2ccccc2c1=O)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1 206789114 NNTFOOKFTVWFOO-CQSZACIVSA-N 417.391 2.205 0 40 HEAB CCOC(=O)[C@@]1(CN)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1 218107514 ISKDFYVKIGXWFK-IRFCIJBXSA-N 403.500 2.452 0 40 HEAB COc1ccc(C)cc1N([C@H](C)C(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O 220338363 ZBKGRIMBDQPFJJ-CQSZACIVSA-N 420.487 2.203 0 40 HEAB COc1ccc(OCCNC(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)cc1 223621794 UEYNDRDZALGXQU-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB COc1ccc(S(=O)(=O)Nc2nnc(SC)s2)cc1C(=O)NC(C)C 225320458 SDMQLNDQEZOKDB-UHFFFAOYSA-N 402.523 2.208 0 40 HEAB Cc1nc2c(c(N3CCC(NC(=O)c4n[nH]c(=O)c5ccccc45)CC3)n1)CCCC2 225739875 BDUCYJUOQFYFRO-UHFFFAOYSA-N 418.501 2.299 0 40 HEAB CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N[C@@H]2CC[C@H]3OCCO[C@@H]3C2)cc1 253406905 VFYYDYDERGLSIH-BHIYHBOVSA-N 424.563 2.105 0 40 HEAB CNC(=O)[C@]1(Cc2cc(-c3ccccc3)no2)CCN(C(=O)C2CCN(C)CC2)C1 257212722 CERDGPYPEPTHTA-QHCPKHFHSA-N 410.518 2.191 0 40 HEAB Cc1ccccc1CC(=O)N1CC[C@]2(CCn3ncnc3[C@H]2NC(=O)C2CCC2)C1 306136581 PXLFDGHJBKQYGG-OFNKIYASSA-N 407.518 2.409 0 40 HEAB CC(=O)N[C@@H]1CCCC[C@@]12CN(Cc1c(C)n(C)n(-c3ccccc3)c1=O)CCO2 306140808 VENNVLBNNMVINH-FYYLOGMGSA-N 412.534 2.134 0 40 HEAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408669466 WDXPKAQXKKIHRR-NUTGUDPMSA-N 416.861 2.326 0 40 HEAB C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(c1ccccc1)S(C)(=O)=O 409412401 WBSBWAYPBWHRFF-SFHVURJKSA-N 401.532 2.186 0 40 HEAB C[C@@H]1C[C@H]1C(=O)N1CCC[C@H](N2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)C1 409412760 YOZQFRRGZLGRGO-YZGWKJHDSA-N 424.545 2.220 0 40 HEAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC(=O)N(Cc2ccccc2)C1 538588288 DCWOHQDLUXAIMM-PXNSSMCTSA-N 405.454 2.329 0 40 HEAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 575426127 NCCFBLIIYOLXTG-INIZCTEOSA-N 409.485 2.076 0 40 HEAB O=c1c2ccccc2ncn1[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1 575616386 JEAGZSQMDCLMPZ-INIZCTEOSA-N 411.483 2.357 0 40 HEAB Cn1c(=O)nc(O)c2nc(CCC(=O)N3CCC[C@H](c4cc5ccccc5[nH]4)C3)[nH]c21 623639107 VBRINRKMCAPEIA-AWEZNQCLSA-N 420.473 2.182 0 40 HEAB COCCNC(=O)C1=CC2(CCN(C(=O)Cc3ccc(F)cn3)CC2)c2ccccc21 1565548142 XTHFXHVHWQQMDL-UHFFFAOYSA-N 423.488 2.483 0 40 HEAB CC(=O)N1CCc2cc(S(=O)(=O)N3CC[C@@H](COc4ccc(F)cn4)C3)ccc21 1889236424 VNABKAKWVHAJJT-OAHLLOKOSA-N 419.478 2.219 0 40 HEAB CC(=O)c1cccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)c1 932473 JAGHUSJSRRCDCS-UHFFFAOYSA-N 411.443 2.367 0 40 HEAB CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)cc1 987753 RIIXVFPGMUUXIU-UHFFFAOYSA-N 424.544 2.317 0 40 HEAB CCCc1cc(O)nc2nnc(SCC(=O)Nc3cccc(NC(C)=O)c3)n12 4250198 BSWCVGJMIOWNEP-UHFFFAOYSA-N 400.464 2.472 0 40 HEAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)c1cccs1 4555505 FQIWMJPEWOWORH-LLVKDONJSA-N 406.847 2.321 0 40 HEAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc21 4905671 FJWBYTTVZVFSHR-UHFFFAOYSA-N 411.527 2.497 0 40 HEAB CC(C)CN(C(=O)COC(=O)c1cn(C)c2ccccc12)[C@H]1CCS(=O)(=O)C1 5703642 BDTHXQZGOURDBL-HNNXBMFYSA-N 406.504 2.007 0 40 HEAB CC1=NN(C(=O)c2nn(C)c(C(F)(F)F)c2Br)[C@](O)(C(F)F)C1 6394678 ASCAPAFLEUTLPN-SNVBAGLBSA-N 405.121 2.377 0 40 HEAB COc1ccc(CN(C(=O)[C@@H]2COc3ccccc3O2)[C@@H]2CCS(=O)(=O)C2)cc1 6490641 FKIWIWNLJHJZCX-UZLBHIALSA-N 417.483 2.051 0 40 HEAB COCCN(C(=O)c1cc(C)ccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 6508136 DDCXBOVSZNIWPY-UHFFFAOYSA-N 422.485 2.077 0 40 HEAB Cc1ccc(NC(=O)[C@@H](C)Nc2ccccc2)cc1S(=O)(=O)N1CCOCC1 7222429 QRZCOFQFAJOUSE-MRXNPFEDSA-N 403.504 2.455 0 40 HEAB Cc1c(Cl)cccc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccccc1 7777481 UBFRYYBRCIJFMD-UHFFFAOYSA-N 410.879 2.499 0 40 HEAB CS(=O)(=O)c1ccc(Sc2ccc3c(c2)OCCO3)c(S(C)(=O)=O)c1 8944612 GRSLTDAEXJFOHW-UHFFFAOYSA-N 400.499 2.416 0 40 HEAB CSc1nc(N2CCCC2)c2cnn(CCNC(=O)COc3ccccc3)c2n1 8946689 MKUQYKSYWPJHHW-UHFFFAOYSA-N 412.519 2.344 0 40 HEAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)Cc1ccc2c(c1)OCCO2 10701294 SRVWHCQEMMAIFM-UHFFFAOYSA-N 411.458 2.446 0 40 HEAB CCOc1ccc(CC(=O)N2CCc3c(O)nc(-c4cnc(C)cn4)nc3C2)cc1 12275742 SBDUTIHZOBEJKM-UHFFFAOYSA-N 405.458 2.474 0 40 HEAB O=C([C@@H]1Cc2cc(Cl)ccc2O1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12918363 TTXWHQGIUBJHGV-SFHVURJKSA-N 424.881 2.316 0 40 HEAB Cc1cnc(C(=O)N2CCC[C@H]2CN2Cc3ccccc3OC[C@@H]2CN(C)C)cn1 19238884 XISZDQYKCTYDHA-PMACEKPBSA-N 409.534 2.214 0 40 HEAB Cc1ccc(NC(=O)NC(=O)[C@H](C)Sc2nnnn2C[C@H]2CCCO2)c(C)c1 22764209 ZDPLUCQSTTWTTD-UONOGXRCSA-N 404.496 2.298 0 40 HEAB CN1CCN([C@H](CNC(=O)C(=O)Nc2cccc(F)c2)c2ccc(F)cc2)CC1 22778671 FILWTMCVDFKCQF-LJQANCHMSA-N 402.445 2.008 0 40 HEAB O=C(Cn1c([C@@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21)N1CCOCC1 27755931 JZEPZJQASZWEDB-LJQANCHMSA-N 418.497 2.411 0 40 HEAB COc1ccc([C@H]2CCCN2C(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)cc1OC 32770907 DVRWLGULAIHOLW-MOPGFXCFSA-N 422.485 2.488 0 40 HEAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cn(CC(=O)O)c4ccccc34)C2=O)o1 33525544 AETPMVLSCBRMPV-NVNXTCNLSA-N 423.381 2.198 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)N1CCCCC1 36384430 BLCILGQKSPMEMO-UHFFFAOYSA-N 420.362 2.312 0 40 HEAB O=S(=O)(NCCCN1CCO[C@@H](c2ccccc2)C1)c1ccc2c(c1)OCCO2 36700260 XDNXAHBXWBTJHO-OAQYLSRUSA-N 418.515 2.200 0 40 HEAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)NC[C@@H]2CCCO2)C1=O 36875967 CMEMUDVGBTUQEI-APPDUMDISA-N 400.262 2.056 0 40 HEAB CCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)C1 40133564 YGLJMYYLZBLQJM-GOSISDBHSA-N 421.563 2.242 0 40 HEAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)NCc1ccc2c(c1)OCO2 40150013 REVSZRUTQYCWGA-UHFFFAOYSA-N 412.446 2.075 0 40 HEAB CNC(=O)c1ccc(CN(Cc2nc(O)c3cnn(C)c3n2)Cc2ccco2)cc1 40155759 QNTQFBVSVOIOBY-UHFFFAOYSA-N 406.446 2.224 0 40 HEAB COc1cccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C(N)=O)c1 40286836 LMGMMEZKKYQSJK-UHFFFAOYSA-N 405.457 2.134 0 40 HEAB Cn1c(CN2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)nc2ccccc21 42380842 DMPNWAHKXOUDCG-UHFFFAOYSA-N 421.501 2.101 0 40 HEAB COc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5cccs5)no4)cnc32)cc1 44166594 JMVVDQRQNJCQSG-UHFFFAOYSA-N 407.415 2.146 0 40 HEAB CN1CCN(S(=O)(=O)c2cccc(C(=O)NCCSc3ccccc3)c2)CC1 61083042 LDQFBIWYWYSBCR-UHFFFAOYSA-N 419.572 2.145 0 40 HEAB C[C@H]1CN(Cc2cccc(CNC(=O)COc3ccc4c(c3)CCC(=O)N4)c2)CCO1 70004356 PHOQMTMJGUXRDG-KRWDZBQOSA-N 423.513 2.487 0 40 HEAB Cc1ccc(C(=O)O)cc1N1C(=O)C[C@@H](N2CCN(Cc3ccccc3)CC2)C1=O 101274440 WOSKMWHRYJFORX-HXUWFJFHSA-N 407.470 2.143 0 40 HEAB CN(CCCNC(=O)CCCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1 219449362 ZSXQLFKWBDJNHE-UHFFFAOYSA-N 415.515 2.254 0 40 HEAB Cc1c(C(=O)NCc2nc(-c3cccs3)no2)cccc1N(C)S(C)(=O)=O 222444641 DPDWIUVJJKYBGE-UHFFFAOYSA-N 406.489 2.432 0 40 HEAB CN1CCN(Cc2nc(C3(O)CCN(C(=O)C4CCCCC4)CC3)cs2)CC1 225472772 LTYDKNZOPBPQIG-UHFFFAOYSA-N 406.596 2.281 0 40 HEAB biogenic,in-vitro CN1C(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccc(Br)o3)cc21 227161807 NYJKZOZFOBILFU-UHFFFAOYSA-N 415.265 2.218 0 40 HEAB O=C(NCc1cccnc1N1CCOCC1)c1cccnc1O[C@@H]1CCSC1 252479604 BIKYLRAXGHWKCQ-MRXNPFEDSA-N 400.504 2.128 0 40 HEAB O=C(CN1CCN(c2cccc(Cl)c2)C1=O)N1CC[C@H](Oc2ccncn2)C1 575611124 ULEHVAVMOXDXDV-INIZCTEOSA-N 401.854 2.052 0 40 HEAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N1C[C@H](C[C@H]2COCC(=O)N2)c2ccccc21 577412625 ZXDMSLVEXJLFNA-WMUXEFRJSA-N 408.454 2.250 0 40 HEAB Cc1cccnc1Nc1nccnc1C1CCN(C(=O)/C=C/c2cnn(C)c2)CC1 585291896 VEOUBFZMUNMZEW-AATRIKPKSA-N 403.490 3.077 0 40 HEAB COc1ccccc1C1(C(=O)N[C@H]2CCN(CCN3CCOCC3)C2)CCCCC1 645467530 DWUXEIRPDMEAOC-FQEVSTJZSA-N 415.578 2.420 0 40 HEAB CS(=O)(=O)c1ccc(CNC(=O)[C@@H]2[C@H]3Cc4c(Br)cccc4[C@H]32)cn1 1177726672 ALXCBDYESUEKTA-IAOVAPTHSA-N 421.316 2.450 0 40 HEAB C[C@H](CO)NS(=O)(=O)c1ccc(C(=O)NCc2ccc(C(C)(F)F)cc2)cc1 1569746482 FKKWHKUJDKGUOF-CYBMUJFWSA-N 412.458 2.387 0 40 HEAB O=S(=O)(N1CCOCC1)N1CCC(c2ccc3cc(C4CC4)cnc3n2)CC1 1888913407 QZYYUJCXLKAONJ-UHFFFAOYSA-N 402.520 2.264 0 40 HEAB COc1cccc(-c2cc(C(=O)N3CC[C@H](n4cc(NC(C)=O)cn4)C3)n(C)n2)c1 1888913625 DYLGQVNHRBRYPN-KRWDZBQOSA-N 408.462 2.338 0 40 HEAB COc1ccc(N2CCn3c2nc2c3c(=O)n(CCC(C)C)c(=O)n2C)c(OC)c1 2341447 DDCKTKMSQCNYNK-UHFFFAOYSA-N 413.478 2.112 0 40 HEAB CCOC(=O)[C@H]1[C@H](c2cccc(Br)c2)NC(=O)N[C@]1(O)C(F)(F)F 4387381 SBSIPQLIMBEUSG-GBIKHYSHSA-N 411.174 2.233 0 40 HEAB C[C@@H](CCc1ccccc1)NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 4937988 JJZLPBKVCSUXMN-HNNXBMFYSA-N 404.488 2.319 0 40 HEAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C(N)=O)cc2)cc1 6322125 ZBLKFRZAGKMDFA-UHFFFAOYSA-N 403.504 2.434 0 40 HEAB C[C@H](Cn1cc(Br)cn1)C(=O)N1N=C(C(F)F)C[C@]1(O)C(F)F 6524656 AXLITHNAMWRQRK-INWYIAFRSA-N 401.158 2.089 0 40 HEAB CCOc1ccc2c(c1)n(CN1CCC[C@@H](O)C1)c(=S)n2CN1CCC[C@H](O)C1 6593301 PATYJBMIANBGNX-DLBZAZTESA-N 420.579 2.399 0 40 HEAB C[C@H](OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)c1ccc(NS(C)(=O)=O)cc1 6975660 RYVLDYBRLRKGJU-LBPRGKRZSA-N 414.439 2.328 0 40 HEAB O=C(CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)NC1CC1 6989883 UGVMOEKMZHKSKI-UHFFFAOYSA-N 407.879 2.149 0 40 HEAB Cc1ccc(NC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)c(C)c1 7070319 OFMUCNBQFOWSAR-SFHVURJKSA-N 414.483 2.341 0 40 HEAB CCn1c(CCC(=O)Nc2ccc(OC)cc2)nc2cc(S(N)(=O)=O)ccc21 8134695 YNYCCQKYBPVQME-UHFFFAOYSA-N 402.476 2.284 0 40 HEAB CCOC(=O)CN(Cc1ccccc1)C(=O)CSc1nnnn1-c1ccccc1 9026479 KUAKBZYSNASPSP-UHFFFAOYSA-N 411.487 2.346 0 40 HEAB NC(=O)c1ccc(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1 9283446 KPUPQXUFPKKCEA-UHFFFAOYSA-N 420.347 2.336 0 40 HEAB CCOc1ccc(NCCCn2c(C)c(C)n3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1 10049420 ACUMHCMDHLRQNM-UHFFFAOYSA-N 410.478 2.194 0 40 HEAB CC(C)CCn1c2c(=O)n(C)c(=O)n(C)c2n2c(-c3ccc(Cl)cc3)nnc12 10968432 SIBMOBYVDBTFSC-UHFFFAOYSA-N 400.870 2.448 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)O[C@@H](C(N)=O)c2ccccc2)cc1 11119502 HCRDJWCKGAPPTA-HXUWFJFHSA-N 418.515 2.420 0 40 HEAB CC(C)c1cc(C(=O)NCc2nc3ccccc3[nH]2)nn1[C@@H]1CCS(=O)(=O)C1 11906196 JGLLYOVXCKEEKV-CYBMUJFWSA-N 401.492 2.172 0 40 HEAB C[C@@H](NC(=O)CN1CC[C@]2(CCC1=O)CNC(=O)c1ccccc1O2)c1ccco1 12086635 UMTOIGOLTAPRBJ-IVZQSRNASA-N 411.458 2.031 0 40 HEAB Cc1ccc(-c2n[nH]c(CCNC(=O)CCc3n[nH]c(=O)c4ccccc34)n2)cc1 12115842 YVBLACZTKMTEHH-UHFFFAOYSA-N 402.458 2.308 0 40 HEAB CCOc1cc(CN2CCc3c(nc(N4C[C@H](C)O[C@H](C)C4)[nH]c3=O)C2)ccc1O 12184609 HWZHXFBQSUHBAY-GASCZTMLSA-N 414.506 2.046 0 40 HEAB COc1ccccc1OCC(=O)N1CCC[C@@H](c2cc(O)nc(-c3cnccn3)n2)C1 12729183 ZYCZVIVBVHXZAU-OAHLLOKOSA-N 421.457 2.433 0 40 HEAB Cc1cc(Cl)ccc1OCC(=O)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 13041923 KRLCTYVRNBBDFV-JKSUJKDBSA-N 401.912 2.222 0 40 HEAB CCOC(=O)C1=C(CSc2nnc(N)s2)NC(=O)N[C@@H]1c1cccc(OC)c1 13566264 ARNVFMBQJXDDBU-CYBMUJFWSA-N 421.504 2.092 0 40 HEAB Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)N1CCc2ccccc21 13728899 CLQCSSDHZMLHEW-AWEZNQCLSA-N 420.512 2.059 0 40 HEAB O=C1CCCC[C@H]1Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1 14198273 MOVRTZMWEANEGM-MRXNPFEDSA-N 423.516 2.361 0 40 HEAB CNC(=O)c1ccc(NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=O)[nH]c3c2)cc1 16204794 DPRWTSVZMVWAHR-UHFFFAOYSA-N 414.421 2.291 0 40 HEAB COc1ccc([C@H](NC(=O)CN2C(=O)COc3ccccc32)c2nccn2C)cc1 16474967 YGOOTRNSTDUEDM-NRFANRHFSA-N 406.442 2.060 0 40 HEAB O=C(C1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCN(c2ncccn2)CC1 17299356 FKQZMGFMQWXDNL-UHFFFAOYSA-N 420.439 2.456 0 40 HEAB Cc1cccc(CCNC(=O)CN2CC[C@]3(CCC2=O)NC(=O)c2ccccc2N3)c1 19234889 SPPHBFWTHDMPBF-DEOSSOPVSA-N 420.513 2.218 0 40 HEAB CC(C)N1CCc2nc([C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)[nH]c(=O)c2C1 19448317 RGXDEQVYBUPWCS-SFHVURJKSA-N 420.510 2.201 0 40 HEAB C[C@H]1C[C@H]1C(=O)N1CCCC[C@@H]1c1nc(=O)c2c([nH]1)CN(Cc1ccncc1)CC2 19463395 GQEJABFVPSXWEN-QKYXUNIQSA-N 407.518 2.433 0 40 HEAB Nc1ccc(-c2ccc([C@H]3CCCN3C(=O)COCCN3CCCC3=O)nc2)cn1 19688795 TVVWNMXAFQFPJA-LJQANCHMSA-N 409.490 2.028 0 40 HEAB CCS(=O)(=O)N(CC(=O)NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2 20453681 QPJOCOSFIBDFSU-UHFFFAOYSA-N 408.451 2.069 0 40 HEAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccccc2N)cc1OC 20737690 AQVOYERQYPTWBK-UHFFFAOYSA-N 406.442 2.294 0 40 HEAB COc1ccc(N2C(=O)C[C@H](N3CCN(Cc4cccs4)CC3)C2=O)c(OC)c1 22848415 BDPPEDUXSAXQRV-SFHVURJKSA-N 415.515 2.215 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccc(C)cc2)N2CCOCC2)c1 23108019 UPUFVWRSKKKREB-LJQANCHMSA-N 420.531 2.364 0 40 HEAB Cc1nc(-c2ccccc2)c(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)s1 24082496 POKGQZBCKNAWNM-INIZCTEOSA-N 405.545 2.063 0 40 HEAB O=C(Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O)NCCc1ccccc1 35506035 DHYQXQPZMKBOPU-UHFFFAOYSA-N 416.437 2.251 0 40 HEAB O=C(O)CCn1cc([C@@H](C(=O)O)N2CCOCC2)c2cc(Br)ccc21 36359115 WCEBKODWIKIXPY-INIZCTEOSA-N 411.252 2.336 0 40 HEAB O=C(Nc1ccc(OCC(F)(F)F)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 40104348 PUFHMWOSLFZPSL-HNNXBMFYSA-N 401.385 2.483 0 40 HEAB CCc1nnc(-n2ccc3c(nnc4c(-c5ccc(OC)cc5)c(CC)nn43)c2=O)[nH]1 40372808 WIPXVENTBMBDEN-UHFFFAOYSA-N 416.445 2.347 0 40 HEAB Cc1nccn1-c1cc(CNC(=O)c2ccc(=O)n(Cc3ccccc3)n2)ccn1 47012632 WTWCAEWUGVGKMD-UHFFFAOYSA-N 400.442 2.111 0 40 HEAB CCCOc1ccc([C@H](C)NC(=O)NCCn2nc3ccccn3c2=O)cc1OC 58158625 VKAOLPDDWVKTEG-HNNXBMFYSA-N 413.478 2.354 0 40 HEAB O=C(CN1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1)N1CCOCC1 58160067 ODHBPZZLEZKSCW-UHFFFAOYSA-N 423.542 2.339 0 40 HEAB Cc1ccc(C2=NC3(CCN(S(=O)(=O)c4cccs4)CC3)NC2=O)cc1C 64965772 ISGAAXIDGVYILD-UHFFFAOYSA-N 403.529 2.465 0 40 HEAB COC(=O)c1cn(C2CC2)c2c(OC)c(N3C[C@@H]4CCCN[C@@H]4C3)c(F)cc2c1=O 77311493 BUKHHABNOWGLMO-YVEFUNNKSA-N 415.465 2.459 0 40 HEAB in-vitro C[C@@](NS(=O)(=O)c1ccc(F)cc1Br)(C(N)=O)c1ccccc1 78720284 FPGAQWBDINWBJV-HNNXBMFYSA-N 401.257 2.267 0 40 HEAB O=C(NC[C@H]1CC(c2ccc(-c3ccccc3)cc2)=NO1)N[C@@H]1CCS(=O)(=O)C1 95945374 GFXBMHZBPLKKRO-RTBURBONSA-N 413.499 2.333 0 40 HEAB COc1ccc(CNc2c(N3CCN(c4ccccc4)CC3)c(=O)c2=O)cc1OC 101696712 OWHSZUMGIKPTFA-UHFFFAOYSA-N 407.470 2.239 0 40 HEAB CN1CCC(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)CC1 113949491 UVIVMCKEGXNNBY-UHFFFAOYSA-N 413.971 2.092 0 40 HEAB COc1ccc(CCNC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 220446797 NXLCMLIGWZCIIX-ZDUSSCGKSA-N 412.458 2.487 0 40 HEAB CCOC(=O)c1sc(NS(=O)(=O)c2cc3oc(=O)n(C)c3cc2C)nc1C 223340853 XLBYJLVYBPGQRV-UHFFFAOYSA-N 411.461 2.182 0 40 HEAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2)cc1)c1ccc2c(c1)OCO2 224910149 MNNRGQPFFSBJEI-UHFFFAOYSA-N 417.487 2.420 0 40 HEAB CCOc1cccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 225589573 INLSXBUQBHFSPM-UHFFFAOYSA-N 422.503 2.039 0 40 HEAB O=c1c2sccc2ncn1CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 238957848 YDMVQKHWGZMWTM-UHFFFAOYSA-N 419.406 2.335 0 40 HEAB CNC(=O)c1sc2nc([C@]3(C)CCCN(C(=O)CN4CCCC4)C3)ccc2c1N 257258326 KTIJSOAPMJAKSH-OAQYLSRUSA-N 415.563 2.214 0 40 HEAB CCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(Br)c1OCC(=O)O 409042620 NTBZTMAERASART-UHFFFAOYSA-N 417.208 2.041 0 40 HEAB CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(C)(=O)=O 409118938 QSCCBWNTONXYLW-UHFFFAOYSA-N 403.504 2.477 0 40 HEAB O=C(c1c[nH]nc1-c1ccc2c(c1)OCCO2)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@@H]21 583652883 LJCAZWZVBGZWBJ-HFTRVMKXSA-N 422.485 2.321 0 40 HEAB biogenic COC(=O)[C@]1(C)C[C@H](N(C)Cc2ccccc2)CCN1C(=O)c1cccn(C)c1=O 585113247 TWLBDFAUOIGKCB-JPYJTQIMSA-N 411.502 2.054 0 40 HEAB CS(=O)(=O)NC1CC(NC(=O)NCCOc2ccccc2-c2ccccc2)C1 669888482 RYWNQNOVDKCYKA-UHFFFAOYSA-N 403.504 2.112 0 40 HEAB Brc1ccsc1CN(CCN1CCOCC1)c1cncc2ncnn12 673471011 LFNZXOVYVLQTJS-UHFFFAOYSA-N 423.340 2.287 0 40 HEAB O=C(Cc1csc(NC(=O)c2ccc(Br)o2)n1)NCC1(CO)CC1 675610849 HGAYKGVRBGEOTD-UHFFFAOYSA-N 414.281 2.182 0 40 HEAB O=C(NCC(=O)N(Cc1ccccc1)C[C@@H](O)c1ccccc1)c1ncccc1O 1140522860 RFVZZZYZGFCURF-HXUWFJFHSA-N 405.454 2.279 0 40 HEAB COCCNC(=O)C1=CC2(CCN(C(=O)CCc3cncnc3)CC2)c2ccccc21 1565547234 MOIQEOXFPHUJKV-UHFFFAOYSA-N 420.513 2.129 0 40 HEAB O=C(c1ccc(Br)o1)N1CC(n2nc(-c3ccncc3)ccc2=O)C1 1775974108 BKUBSQDBGGSZAV-UHFFFAOYSA-N 401.220 2.358 0 40 HEAB CC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cc1 815565 GITJUBDPCOOXQH-GOSISDBHSA-N 417.487 2.355 0 40 HEAB COc1ccc(CCN2C(=O)[C@@](NC(=O)c3ccco3)(C(F)(F)F)N=C2O)cc1 2199396 NRFUAYJAIOOSFS-KRWDZBQOSA-N 411.336 2.276 0 40 HEAB O=C(N[C@@H]1CCSC1=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 4949235 AAWLAYBVLMZKBO-MRXNPFEDSA-N 402.497 2.200 0 40 HEAB COc1cc(NC(=O)C[C@H]2OCCN(Cc3ccccc3)C2=O)cc(OC)c1OC 4983824 SIINQGHJKZWTOY-LJQANCHMSA-N 414.458 2.469 0 40 HEAB COCCCn1c(=O)c2ccccc2n(CC(=O)NCc2ccc(Cl)cc2)c1=O 4999984 GBUIOWOQAPSBOA-UHFFFAOYSA-N 415.877 2.170 0 40 HEAB CN(C)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccccc2Cl)c1 5980995 CWJAUQCAWFPGSD-UHFFFAOYSA-N 409.895 2.349 0 40 HEAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1ccc2c(c1)CCC2 7271076 CEGXGDZNHBNCPN-ZDUSSCGKSA-N 420.560 2.012 0 40 HEAB CS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccccc3F)cc2)nn1 7428210 BLQCZMJLZKHJJC-UHFFFAOYSA-N 407.448 2.487 0 40 HEAB CC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 7803750 OJGYMBCUOQKFHQ-UHFFFAOYSA-N 401.488 2.100 0 40 HEAB CCCCN1C(=O)[C@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 8970936 ILADSGPWFWVNAD-AZXNSQLWSA-N 419.481 2.155 0 40 HEAB O=C1C[C@@H](CNS(=O)(=O)c2cccc(Cl)c2)CN1c1ccc2c(c1)OCO2 9037481 DDCJBJUQQHZLNP-LBPRGKRZSA-N 408.863 2.400 0 40 HEAB C[C@H](Sc1ncc(-c2ccccc2)nn1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9667828 CVZCEMAOVNVCRB-LBPRGKRZSA-N 415.500 2.305 0 40 HEAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC2(CC1)NC(=O)N(C)C2=O 11612497 YUMJPYLQIPDDHK-UHFFFAOYSA-N 402.838 2.460 0 40 HEAB COc1ccc(N2CCn3c2nnc(C(=O)NCc2c(F)cccc2F)c3=O)cc1 12233997 SBPORLRKJAQHHJ-UHFFFAOYSA-N 413.384 2.007 0 40 HEAB COC(=O)[C@@](NC(=O)NCc1ccccc1)(NC(=O)c1ccccc1)C(F)(F)F 12417289 YOAINLMCLUSKRH-SFHVURJKSA-N 409.364 2.347 0 40 HEAB O=C(NCc1ccc(-n2cccn2)nc1)[C@H]1CC(=O)N(c2ccc3c(c2)CCC3)C1 12540307 AYLZWXSHSJMING-IBGZPJMESA-N 401.470 2.425 0 40 HEAB O=C(Cn1c(=O)c(F)cn([C@H]2CCCO2)c1=O)NC(c1ccccc1)c1ccccc1 12617232 LMAFWRNETSOUKS-HXUWFJFHSA-N 423.444 2.364 0 40 HEAB CCn1c(C)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)c1C 12747443 FFQKQRNSDIMOKA-UHFFFAOYSA-N 417.531 2.474 0 40 HEAB O=C(CCNC(=O)c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12812876 KBDYWVVYVKFTFR-UHFFFAOYSA-N 401.488 2.230 0 40 HEAB COC(=O)C[C@@H](NC(=O)c1cccc(NC(N)=O)c1)c1ccc(OC)c(OC)c1 16104978 HQLNDPOVEKIGRI-OAHLLOKOSA-N 401.419 2.229 0 40 HEAB Cc1sc(NC(=O)[C@H]2CCCN(CC(N)=O)C2)nc1-c1ccc2c(c1)OCCO2 19663717 FPOCWAPXQLTPBN-AWEZNQCLSA-N 416.503 2.026 0 40 HEAB CC(C)c1nc2ccccc2n1CCCC(=O)N1CCC2(CC1)NC(=O)N(C)C2=O 19718072 NMRGUGTWWYPQNK-UHFFFAOYSA-N 411.506 2.483 0 40 HEAB CCc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1OC 19943491 ZWHJUKUXPYTBKI-UHFFFAOYSA-N 418.515 2.493 0 40 HEAB Nc1nc(N2CCOCC2)nc2c1[C@H](C(=O)Nc1cccc3ccccc13)CC(=O)N2 20635722 BPOBMLNDQDRYJV-OAHLLOKOSA-N 418.457 2.113 0 40 HEAB O=C(c1cccnc1)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)CC1 20734889 ZIBNCQJRWYUAPK-INIZCTEOSA-N 412.877 2.073 0 40 HEAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1 22023462 QGEQWEDWJCZLRE-JTQLQIEISA-N 420.434 2.493 0 40 HEAB CC(=O)Nc1cccc(NC(=O)[C@H](C)NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)c1 32071761 NNWYTVYNSDCMPE-GOEBONIOSA-N 408.458 2.141 0 40 HEAB O=C(COc1ccccc1CNC(=O)c1cc(-c2ccco2)[nH]n1)NC[C@@H]1CCCO1 32937026 YWNDBFZHKBJKOA-INIZCTEOSA-N 424.457 2.274 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)NC1CCCCC1 36379659 RIOQTCOZMWFIIN-UHFFFAOYSA-N 405.973 2.157 0 40 HEAB C[C@@H]1CN(S(=O)(=O)CCNC(=O)c2cc3c(s2)CCCCC3)C[C@@H](C)O1 40089339 HTTFUENGDVOWPX-ZIAGYGMSSA-N 400.566 2.186 0 40 HEAB CC(C)N(CCCNC(=O)c1ccc(I)cc1)S(C)(=O)=O 40108581 USUXBGZWODOBTG-UHFFFAOYSA-N 424.304 2.081 0 40 HEAB Cc1nc(-c2ccc(Cl)cc2Cl)sc1C(=O)NCC(=O)NCC(=O)O 40268607 PBRFTGMMHCYHKA-UHFFFAOYSA-N 402.259 2.356 0 40 HEAB COc1ccc(CCNC(=O)C(=O)Nc2ccc(-c3nnc(C)o3)cc2)cc1OC 44893692 DNVZXBOELMYWHI-UHFFFAOYSA-N 410.430 2.360 0 40 HEAB CCOCCN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)c2cccs2)cc1 67896981 YTWQSDZFLNOOMU-VQIMIIECSA-N 404.488 2.298 0 40 HEAB biogenic,in-vitro C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NCc1nc(C2CC2)no1 69950942 DHFXOVSMLALMJB-QFIPXVFZSA-N 423.473 2.342 0 40 HEAB O=C(C[C@H](CN1CCN(c2ccccn2)CC1)C(=O)O)Nc1cccc2ncccc12 72404724 XNRFWVHGJIVMME-QGZVFWFLSA-N 419.485 2.481 0 40 HEAB O[C@H](CN1CCN(c2cc(C(F)(F)F)nc(-c3ccccn3)n2)CC1)[C@@H]1CCCO1 79076628 TVAPYPRYQXODOA-CVEARBPZSA-N 423.439 2.219 0 40 HEAB CC(C)(C)OC(=O)[C@@H]1CCCCN1C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O 95976358 OAKCYFKOVYBUJW-KRWDZBQOSA-N 408.520 2.345 0 40 HEAB O=C(c1cccc(Cl)c1)N1CC(S(=O)(=O)N2CCC(n3ccnc3)CC2)C1 96005437 DPMHSVSYNXLAID-UHFFFAOYSA-N 408.911 2.028 0 40 HEAB COc1ccc(CCN2C(=O)N[C@@H](CC(=O)Nc3nc(C)c(C)s3)C2=O)cc1 96116891 LOSGNTWUFBBKPA-HNNXBMFYSA-N 402.476 2.260 0 40 HEAB CCN(CC)CCNC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C[C@@]21NC(=O)c2ccc(OC)cc2O1 100181608 LMFWRRWMWGNVMT-QCWPFBFRSA-N 415.534 2.408 0 40 HEAB CSCC[C@H](C(=O)Nc1cccc(C(N)=O)c1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 102874243 MFPYCIBNFXUJGS-HRCADAONSA-N 403.504 2.021 0 40 HEAB COC[C@H](C)NS(=O)(=O)c1ccc(NCCc2ccc(OC)cc2)c(C(=O)O)c1 217666103 PQNZUUISKHNFIB-AWEZNQCLSA-N 422.503 2.361 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCCCN(C)c1ccccc1)O2 219401357 AQKMFCXRDMTUHM-FQEVSTJZSA-N 417.531 2.165 0 40 HEAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1 223724605 XGMLHLPMQONDFA-HNNXBMFYSA-N 421.519 2.194 0 40 HEAB Cc1cccc(OCCNC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1C 223950609 UGDZNRRTRGGJDW-UHFFFAOYSA-N 402.472 2.033 0 40 HEAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCCOc2ccc(F)cc2)s1 225192985 NKKQHTPRYPGFMY-UHFFFAOYSA-N 402.473 2.019 0 40 HEAB CCOC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(C)C(=O)[C@H]21 245229697 DGAIGWIEGQQYBQ-ZBNTXBBCSA-N 422.481 2.121 0 40 HEAB O=C1N[C@@]2(C[C@H]3CC[C@H]2C[C@@H]3C(=O)NCCCN2CCCC2=O)Oc2ccccc21 248012281 WDDPADDNJMONEF-UMYFYFFOSA-N 411.502 2.070 0 40 HEAB CN(C(=O)[C@H]1[C@@H]2[C@H]1CC[C@]21CC(=O)c2ccccc2O1)[C@]1(C)CCS(=O)(=O)C1 253598513 NRRDPSGDCLAVBG-YTIYSZQSSA-N 403.500 2.082 0 40 HEAB COCCN1C(=O)Cc2c(C)nc([C@]3(C)CCCN3C(=O)c3scnc3C)nc21 257279054 OEUYAIJEZIWEBS-FQEVSTJZSA-N 415.519 2.237 0 40 HEAB Cc1cccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)c1C 260901756 NNYIXHRCZCLZQE-INIZCTEOSA-N 404.488 2.026 0 40 HEAB CC(C)n1cc(CN2C[C@H]3Cc4nnc(C(=O)NCc5ccccc5)n4C[C@H]3C2)cn1 306127278 FTYWOYQVZZJNBH-WOJBJXKFSA-N 419.533 2.290 0 40 HEAB C[C@H]1Cc2ccccc2N1C1CCN(C(=O)C2CCC3(CC2)NC(=O)NC3=O)CC1 596962531 SWSQLJPEEMWLFH-AZQSGLJVSA-N 410.518 2.197 0 40 HEAB CN(C)CCCNC(=O)c1ccc2c(c1)Cc1cccc(c1)CNCCOCCO2 643584486 OAUYWHMZVXUJQQ-UHFFFAOYSA-N 411.546 2.458 0 40 HEAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCCC2)C12CN(Cc1ccn(C)n1)C2 1549167335 OBUGQQKYMKPAFJ-NRFANRHFSA-N 421.545 2.245 0 40 HEAB CCS(=O)(=O)N1CCC(NC(=O)[C@@H](OC)c2ccccc2Br)CC1 1637695302 CDNUCVWHKBGOEL-HNNXBMFYSA-N 419.341 2.067 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H](O)c1cc(-c2ccco2)cs1 1775968632 IAGYOFSWBHCGKT-AWEZNQCLSA-N 414.439 2.203 0 40 HEAB Cn1ccnc1S(=O)(=O)N1CCC(COc2cc(-c3ccccc3)ncn2)CC1 1775970358 DEDAJRFCHQWXHX-UHFFFAOYSA-N 413.503 2.357 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)NCCc1ccc(-c2cnn(C)c2)cc1 1889237077 SPPIEAFATWSXFM-UHFFFAOYSA-N 405.501 2.456 0 40 HEAB Cc1ccc(NC(=O)NC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(C)c1 3463756 IPBWPOBYSFGSFV-QFIPXVFZSA-N 406.442 2.345 0 40 HEAB CCOC(=O)c1c(NC(=O)C2=COCCO2)sc2c1CCN(C(=O)OCC)C2 4280342 HBUXHIPWWBOJGO-UHFFFAOYSA-N 410.448 2.266 0 40 HEAB O=C(CSc1nnc(NC(=O)Cc2ccc(F)cc2)s1)NC[C@@H]1CCCO1 4328791 KDEJZMWOAATSEG-ZDUSSCGKSA-N 410.496 2.246 0 40 HEAB CCOC(=O)C1=C(N)N2C(=O)[C@@H](C)SC2=C(C(=O)OC)[C@H]1c1ccc(C)cc1 4517171 NXTSJJGPEROZAG-YPMHNXCESA-N 402.472 2.174 0 40 HEAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)ccc1OCc1ccccc1F 5018759 MSCHZJCLSFLXBY-OVCLIPMQSA-N 400.362 2.391 0 40 HEAB COCCNC(=O)Cn1nc(C)c(NC(=O)c2cc(-c3ccccc3F)no2)c1C 6872981 LTWFHJCTWHYJDW-UHFFFAOYSA-N 415.425 2.309 0 40 HEAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O 7979294 NKBWELYCMHKOGR-HSZRJFAPSA-N 421.453 2.204 0 40 HEAB Cc1ccccc1N(CC(=O)Nc1ccccc1N1CCN(C)CC1)S(C)(=O)=O 8025991 XZHDFUMFRMXUDF-UHFFFAOYSA-N 416.547 2.152 0 40 HEAB COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)c1 8036840 JLGPWMKOSKZISJ-CYBMUJFWSA-N 416.405 2.378 0 40 HEAB COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1OC 8110282 YWIVHUZPKWTOAH-HNNXBMFYSA-N 412.442 2.144 0 40 HEAB O=C1SCCN1CCC(=O)N1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21 8279529 YYUWFPPWIYTURO-KRWDZBQOSA-N 403.504 2.352 0 40 HEAB O=C(CCc1nc2ccccc2o1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 8306008 JBIDJHZOMFSSHW-UHFFFAOYSA-N 413.499 2.435 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1cccs1 8749557 QMCORVZMUUMWHM-UHFFFAOYSA-N 410.517 2.349 0 40 HEAB O=C1NC2(CCN(S(=O)(=O)c3ccccc3F)CC2)C(=O)N1Cc1ccccc1 8769360 HSRSUBLUFICSIY-UHFFFAOYSA-N 417.462 2.101 0 40 HEAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccc(F)c(F)c2)C1=O 9126106 PPMBMNUOZQVWCX-HXUWFJFHSA-N 417.368 2.142 0 40 HEAB NC(=O)c1oc2ccccc2c1NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccs1 10187017 JCBQOEZVXMUCAZ-GFCCVEGCSA-N 419.484 2.385 0 40 HEAB NC(=O)c1ccc(NC(=O)C2CCC(C(=O)Nc3ccc(C(N)=O)cc3)CC2)cc1 12292525 CIEOBLNHPAJRLE-UHFFFAOYSA-N 408.458 2.268 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)N(C)Cc1ccc(C(=O)NC2CC2)cc1 12795046 UMUNLWFSUAVTHJ-UHFFFAOYSA-N 408.501 2.248 0 40 HEAB O=C(NC[C@H]1CCCO1)c1cc(S(=O)(=O)N2CCCC2)ccc1Br 12999637 UNHSMQTZOLARPF-GFCCVEGCSA-N 417.325 2.142 0 40 HEAB O=C(CCN1CCSC1=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 13117320 OSIGWJYEBSTXEA-UHFFFAOYSA-N 424.482 2.072 0 40 HEAB O=S1(=O)C[C@H](NCCc2cccs2)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1 13371949 UKMGVTDLLZMHEJ-HOTGVXAUSA-N 419.977 2.173 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)Nc1cccc(-c2nnnn2C2CC2)c1 14205298 RRJHCKYHXOIRIO-UHFFFAOYSA-N 405.461 2.324 0 40 HEAB O=S1(=O)C[C@@H](NC(=S)Nc2ccccc2)[C@@H](NC(=S)Nc2ccccc2)C1 15911264 OTOHOYPLPFIQHL-IYBDPMFKSA-N 420.585 2.125 0 40 HEAB O=C(C1CC1)N1CCc2nc([C@@H]3CCCCN3C(=O)c3cccs3)[nH]c(=O)c2C1 19342695 VEZUTPJZTSVMPN-INIZCTEOSA-N 412.515 2.494 0 40 HEAB COc1ccccc1C1=NO[C@H](CC2(C(=O)N3CCC[C@H](O)C3)CCOCC2)C1 19569321 CFDYWIGRURDURC-IRXDYDNUSA-N 402.491 2.358 0 40 HEAB COc1ccc(CNC(=O)[C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)cc1OC 20016054 XEQRLTDKUIZSLA-GFCCVEGCSA-N 412.895 2.340 0 40 HEAB O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2c(c1)OCCO2 20768436 AZAHECMZMBYSFO-UHFFFAOYSA-N 402.472 2.172 0 40 HEAB CCCCn1cnc2c1c(=O)n(CC(=O)NC1CCC(C)CC1)c(=O)n2CCC 22319625 KVHJYMAZVDZKOK-UHFFFAOYSA-N 403.527 2.265 0 40 HEAB CCOc1ccc(/C=C(\C(=O)NCCCN2CCOCC2)n2ccccc2=O)cc1 23002771 UQUDVDCMGCUDQI-DYTRJAOYSA-N 411.502 2.084 0 40 HEAB Cc1cccc(CC(=O)Nc2c3c(nn2CC(=O)NC[C@@H]2CCCO2)CSC3)c1 23139258 FXDMCCISXDVMMM-INIZCTEOSA-N 414.531 2.415 0 40 HEAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN(Cc2cccs2)CC1 23819922 UDBWAIQVISGJNE-UHFFFAOYSA-N 409.533 2.222 0 40 HEAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc2[nH]cnc2c1 24069976 FXTSYNGJYPPBOM-OAHLLOKOSA-N 401.492 2.008 0 40 HEAB O=C(N[C@H](N[C@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1)c1ccc(Cl)cc1 24302842 SPKCBQWZGLVATM-WMZOPIPTSA-N 406.891 2.056 0 40 HEAB CCOc1ccc(CN2CCN(C(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)CC2)cc1 26635253 XYZJEZQUALKLCQ-RXVVDRJESA-N 403.548 2.184 0 40 HEAB CCOc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1S(C)(=O)=O 26688280 FGFCTWZEOLGHFK-INIZCTEOSA-N 403.460 2.201 0 40 HEAB COc1ccc(C(=O)NCC(=O)NC[C@@H](c2cccs2)N2CCCC2)cc1OC 27605935 JUZHBEXIGBINKK-INIZCTEOSA-N 417.531 2.448 0 40 HEAB O=C(NCCN1CCN(C(=O)c2cc(-c3ccco3)on2)CC1)c1ccsc1 42383042 IPBYMRGYIWQQNV-UHFFFAOYSA-N 400.460 2.184 0 40 HEAB O=C(Cn1c(=O)nc2n1C(=O)N(c1ccccc1)C2)NCc1ccc(F)c(Cl)c1 44893226 OZXAPYWJRNTJQI-UHFFFAOYSA-N 415.812 2.142 0 40 HEAB CS(=O)(=O)NC[C@H]1CCCN(C(=O)Cc2csc(Cc3ccccc3)n2)C1 48276889 WQTUWSYVDQJKAD-MRXNPFEDSA-N 407.561 2.064 0 40 HEAB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)NCc2cccc(Cn3cncn3)c2)cc1 48367567 VMZLWZAUJCPKAF-YRYLYKBFSA-N 419.485 2.169 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCn3c(C(=O)c4ccccc4)ccc32)cc1 51364583 PMIJIUBQPGGGSW-KRWDZBQOSA-N 409.467 2.493 0 40 HEAB COc1ccc(NC(=O)Cn2nc3nc(Nc4ccccc4)ccn3c2=O)c(OC)c1 57507226 TZWVXTZWKGAMET-UHFFFAOYSA-N 420.429 2.291 0 40 HEAB COC(=O)c1c(S[C@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nc(=O)[nH]c1C 57711009 IWBYAWKBSJMZQK-LLVKDONJSA-N 415.471 2.137 0 40 HEAB CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccn(-c2cccc(F)c2)n1 60336069 LQWMQKAKNIEJMP-UHFFFAOYSA-N 400.435 2.122 0 40 HEAB CCOc1ccc(-n2ccn(CC(=O)Nc3ccc(F)cc3F)c(=O)c2=O)cc1 67256022 UVQGRKKKECRHGT-UHFFFAOYSA-N 401.369 2.315 0 40 HEAB COc1cccc(C(=O)N2CC[C@@H]3CN(Cc4cccnc4)S(=O)(=O)[C@@H]3CC2)c1 96145448 NYQUJHBWDQSVDW-UYAOXDASSA-N 415.515 2.157 0 40 HEAB COc1cccc(/C=C(\C(=O)NCc2ccc(N3CCCC3)nc2)n2nnnc2C)c1 97035341 SMBCMVNWCMFYDY-DEDYPNTBSA-N 419.489 2.300 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)N[C@@H]2CC(C)(C)Oc3cc(OC)ccc32)CC1 222623169 HRWOOSZPFBLSJE-QGZVFWFLSA-N 410.536 2.475 0 40 HEAB COC(=O)c1ccc(CS(=O)(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1 223865366 RLIZZLVQHFGQBI-CYBMUJFWSA-N 411.501 2.057 0 40 HEAB O=C(CNC(=O)c1ccccc1)Nc1cnc(N2CCN(c3ccccc3)CC2)nc1 224260050 SCUVTBRZXBEXSS-UHFFFAOYSA-N 416.485 2.172 0 40 HEAB CC[C@H](C(=O)NCCOc1ccccc1OC)N(c1ccccc1)S(C)(=O)=O 224298117 CPHHVUQHEJDHLO-QGZVFWFLSA-N 406.504 2.435 0 40 HEAB COc1ccc([C@@H]2CN(CC(=O)Nc3ccc(NC(C)=O)cc3)CCN2C(C)=O)cc1 257243233 IFZHGZWLTYSLBM-QFIPXVFZSA-N 424.501 2.498 0 40 HEAB CCCc1onc(C)c1C(=O)N1CC2(C1)OCC[C@@H]2CCNC(=O)c1ccncc1 306140699 VBFQOUCHIFFMCN-KRWDZBQOSA-N 412.490 2.382 0 40 HEAB CC(=O)c1cccc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 408703123 DSJIQIIORQZYFZ-CYBMUJFWSA-N 418.471 2.454 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)NCc3nccnc3-c3cccs3)cc21 575620791 QCIUCXAGJJCCCH-UHFFFAOYSA-N 402.457 2.129 0 40 HEAB COCCNC(=O)c1cn2c(n1)[C@@H](C)N(C(=O)C13CC4CC(CC(C4)C1)C3)CC2 585096613 WDGBLZNMHQYSPC-XSXQVXRUSA-N 400.523 2.379 0 40 HEAB CC(C)Cn1nc(C(=O)NCC(=O)N2CCc3ccccc3C2)c2ccccc2c1=O 588063069 BOWMBSFSHNQNQH-UHFFFAOYSA-N 418.497 2.367 0 40 HEAB O=C(O)c1cc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1Cl 3356685 RKVYLJOHFQPBHQ-INIZCTEOSA-N 422.846 2.494 0 40 HEAB COc1cc(CC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC 3438281 KHFBYMXVLCHANS-UHFFFAOYSA-N 402.399 2.452 0 40 HEAB CC(=O)c1ccccc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(C)cc1 3485061 CWSJHPXHBDTZKY-UHFFFAOYSA-N 418.471 2.048 0 40 HEAB COc1ccc(/C=C/C(=O)NCc2ccccc2)cc1S(=O)(=O)N1CCOCC1 3598351 HEPBEVYPGVWLMY-CSKARUKUSA-N 416.499 2.046 0 40 HEAB COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1cccc(OC(C)=O)c1 3636395 FGWYHMCWAJZHDP-SFHVURJKSA-N 418.471 2.452 0 40 HEAB COC(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C(C)=O)C3)cc1 4281102 QYOWOKLDQFGGBA-UHFFFAOYSA-N 416.455 2.478 0 40 HEAB Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)cc1 4999833 CKPJXPYMIKQZQY-UHFFFAOYSA-N 403.438 2.429 0 40 HEAB O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)NC1CCCCC1 5032464 XRWSXIRXUSPTTM-UHFFFAOYSA-N 400.870 2.139 0 40 HEAB CCOC(=O)C1CCN(C(=O)COC(=O)/C=C/c2cccc(OC)c2OC)CC1 5415841 OAMTVLGIKWTWCF-CMDGGOBGSA-N 405.447 2.062 0 40 HEAB CN(C(=O)CSc1nnc(Nc2ccccc2F)s1)[C@@H]1CCS(=O)(=O)C1 7141449 DDNZAZOKIPFFAG-SNVBAGLBSA-N 416.525 2.158 0 40 HEAB COc1ccc(CN(C)S(=O)(=O)c2cc(NC(C)=O)ccc2OC)cc1OC 8280045 NYHKESYIVXLKFU-UHFFFAOYSA-N 408.476 2.492 0 40 HEAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2cc(C)ccc2C)n1C 9877937 JPTNAWVWSLYWGP-UHFFFAOYSA-N 401.452 2.171 0 40 HEAB O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)OCc1ccccc1 11613208 IKHNKWZEQWXETA-UHFFFAOYSA-N 407.451 2.411 0 40 HEAB Cc1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)noc2C)no1 12028809 YKLAAVFJHALIRQ-HNNXBMFYSA-N 404.448 2.116 0 40 HEAB COc1ccc(CC(=O)Nc2cc(C3CC3)nn2-c2nc(C)cc(=O)[nH]2)cc1OC 12123491 GFLUEDQUCMNXMW-UHFFFAOYSA-N 409.446 2.340 0 40 HEAB C[C@@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)NCC1CCCCC1 12598767 IYUNNUDYDCIRKA-MRXNPFEDSA-N 410.536 2.171 0 40 HEAB CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)CCCN3S(=O)(=O)CC)CC1 13610474 VVHHGPKZMJDQNV-UHFFFAOYSA-N 408.520 2.204 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2ccc3c(c2)OCO3)C(C)C)cc1 14183317 GUTXLVFSIDSTRE-IBGZPJMESA-N 404.488 2.343 0 40 HEAB COc1ccc([C@H](c2nnnn2C(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1 15935997 NJBDVUJUGLZWOD-LJQANCHMSA-N 410.478 2.403 0 40 HEAB CCCC[C@]1(C(=O)OCC)N[C@@H](c2ccccc2OC)[C@H]2C(=O)N(CC)C(=O)[C@@H]21 19502201 QNVKQTDEHSVIKW-SUWCGCSTSA-N 402.491 2.453 0 40 HEAB CNC(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)CN(C(=O)[C@@H]2CCCO2)CCO1 19591805 APMIRSXPHWTGQW-URXFXBBRSA-N 408.498 2.419 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1N1CCCC1=O 20044496 QYQFOMVOUPOGER-UHFFFAOYSA-N 404.444 2.394 0 40 HEAB CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1C[C@H](C)O[C@@H](C)C1)OCO3 20171788 JQUWQWDHVMEBRJ-RYUDHWBXSA-N 403.435 2.121 0 40 HEAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccnc1)N(CCN1CCOCC1)C3=O 20308218 PMFHTWBNSFOBJP-HXUWFJFHSA-N 405.454 2.374 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)Cc1ccc(C)cc1 24352700 JGODQLBISRUTHV-UHFFFAOYSA-N 418.515 2.297 0 40 HEAB COc1ccc(NC(=O)CN(C)CC(=O)NCc2ccc(OC(F)F)cc2)cc1 31172202 SZALSVAGAXVMDL-UHFFFAOYSA-N 407.417 2.483 0 40 HEAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N1Cc2ccccc2C1=O 32124133 SHSRDVAAMUKXAD-VBKZILBWSA-N 405.454 2.413 0 40 HEAB biogenic CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1 34857651 FXKRWUKHLYOANB-UHFFFAOYSA-N 421.494 2.169 0 40 HEAB O=C(Nc1ccc(Br)cc1)[C@@H]1Nc2cc(F)ccc2S(=O)(=O)N1 35507043 AVEYVVSOECOWAT-CYBMUJFWSA-N 400.229 2.257 0 40 HEAB COc1cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(CN(Cc5ccco5)C(=O)[C@H]24)O3)cc(OC)c1 37641248 NVHODPDGIAIPHZ-MDPIYQRISA-N 410.426 2.218 0 40 HEAB COc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4c(C)cccc4C)cnc32)c1 40478137 XSJFFIHWTJOSKK-UHFFFAOYSA-N 418.457 2.300 0 40 HEAB COc1cc(C(=O)NCCN2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC 56997232 MTLWKKZCIBAKBV-UHFFFAOYSA-N 417.481 2.404 0 40 HEAB CCc1cccc(C)c1NC(=O)Cn1c(=O)n(CCOC)c(=O)c2sccc21 57485953 TWTDLVVQQIZRQD-UHFFFAOYSA-N 401.488 2.381 0 40 HEAB O=C1C[C@@H](C(=O)N2C[C@H]3CC[C@]4(NC(=O)c5ccccc5N4)[C@H]3C2)C2(CCCC2)O1 72326898 FZARTZLUVYONQO-FFBQQKEYSA-N 409.486 2.283 0 40 HEAB CC(C)C(=O)Nc1nc(CC(=O)NOC[C@H](C)NC(=O)OC(C)(C)C)cs1 95453034 PZQVOLLMLMHUMJ-NSHDSACASA-N 400.501 2.241 0 40 HEAB COc1ccc(N2CCC(C(=O)NC3CCN(Cc4ccccc4)CC3)CC2)nn1 95476066 LUTYREPNXPEFIY-UHFFFAOYSA-N 409.534 2.482 0 40 HEAB COc1cc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(C)=O)ccc1O 96012512 MVCBKQSNVKHYRX-KRWDZBQOSA-N 403.460 2.470 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@H](O)c2ccco2)c1 97260645 KBDUNVCQKUQZTB-HNNXBMFYSA-N 400.884 2.427 0 40 HEAB C[C@@H]1Cc2ccccc2N1CCCNC(=O)CN(C)S(=O)(=O)c1ccccc1 224196621 ZXHQAHIPSXDRIZ-QGZVFWFLSA-N 401.532 2.265 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)NCc2ccc(OC(C)C)c(OC)c2)s1 224987878 KGMPSFZQJSTJJL-UHFFFAOYSA-N 414.509 2.161 0 40 HEAB CSc1nnc(NC(=O)CN(c2ccc(OC(C)C)cc2)S(C)(=O)=O)s1 225217390 ZGYMPSKSUZDFNL-UHFFFAOYSA-N 416.550 2.452 0 40 HEAB COCCOCC(=O)N1CC2(CO[C@@H]3c4cccc(OC)c4OC(C)(C)[C@H]3C2)C1 257280910 OMXKJWHLNCJATO-QFBILLFUSA-N 405.491 2.435 0 40 HEAB Cc1cccc(C(=O)N2C[C@@H]3Cc4nnc(C(=O)Nc5ccccc5)n4C[C@H]3C2)n1 306140767 VDMBUPGVRNYQNC-JKSUJKDBSA-N 402.458 2.178 0 40 HEAB Cc1ncsc1CN1C[C@H]2Cn3c(nnc3C(=O)NCc3ccccc3)C[C@H]2C1 306143529 YEQICXSMTWMIGI-IRXDYDNUSA-N 408.531 2.277 0 40 HEAB CCN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)CC1 408559587 MSJLSAAEUKYCMX-IBGZPJMESA-N 407.580 2.177 0 40 HEAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)NC[C@H]1CCCO1 408587020 AWFODTCRNOCSER-CQSZACIVSA-N 416.927 2.235 0 40 HEAB CCn1c(O)nc2cc(C(=O)N[C@@H]3CCN(C(=O)Nc4ccccc4)C3)ccc2c1=O 512928180 DVLXAOHNMOJGQT-MRXNPFEDSA-N 421.457 2.158 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCn3cc(C(=O)N4CC(F)(F)C4)nc3[C@@H]2C)cc1 585096559 SPXDFKOWUANHBX-ZDUSSCGKSA-N 410.446 2.048 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@@H](O)c2cc(-c3ccco3)cs2)cc1C(N)=O 1775972382 YPPSJXMQJSXVRS-CQSZACIVSA-N 422.484 2.128 0 40 HEAB COc1ccccc1S(=O)(=O)N1C[C@H]2CN(c3nc4ccccc4n3C)C[C@@H]2C1 1888978751 MHSFNEWHHMLJFD-HZPDHXFCSA-N 412.515 2.339 0 40 HEAB CCN1CCc2c(sc(NC(=S)NC(=O)c3ccccc3F)c2C(N)=O)C1 850034 RLVVAVURJGLZON-UHFFFAOYSA-N 406.508 2.491 0 40 HEAB CSc1ccccc1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N(C)C)c1 3408065 FQSMGTVSPHACFJ-UHFFFAOYSA-N 421.544 2.370 0 40 HEAB Cc1cccc(OCCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1 3423021 AERBLNPCQGWKPC-UHFFFAOYSA-N 406.479 2.436 0 40 HEAB O=C(NCCCN1CCCC1)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 4272376 NLZWMLXDFXZWKU-UHFFFAOYSA-N 424.545 2.439 0 40 HEAB COc1cc(OC)cc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)=O)C3)c1 4280375 IHCJDWDOQDIPDL-UHFFFAOYSA-N 403.460 2.021 0 40 HEAB COC(=O)CNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(C)n(C)c2ccccc12 4738936 KFOKZMHONAPKDU-JOCHJYFZSA-N 405.454 2.321 0 40 HEAB CCCC(=O)N(c1ccc(OC)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C 5013608 OAIYLMJVLVZTMO-UHFFFAOYSA-N 417.487 2.408 0 40 HEAB COCCCN(C(=O)C1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 6509504 UTTXKISWQHICSH-UHFFFAOYSA-N 414.506 2.117 0 40 HEAB Cc1sc(C(=O)OCC(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 6679737 LABDXUZKIZLDQM-UHFFFAOYSA-N 409.485 2.117 0 40 HEAB Cc1cccc(NC(=O)[C@H]2CC(=O)N=C(N3CCN(c4ccccc4F)CC3)N2)c1 9426350 WSGKQDIMMBHNMB-GOSISDBHSA-N 409.465 2.139 0 40 HEAB O=C(OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1c(F)cccc1F 10213536 KAIYLZVKHGOIEV-OAHLLOKOSA-N 423.437 2.338 0 40 HEAB Cc1nnc(NC(=O)CSc2nc(=O)n(C[C@H]3CCCO3)c3c2CCCC3)s1 10255525 KXTRTRMDFZTGCL-GFCCVEGCSA-N 421.548 2.192 0 40 HEAB COc1cc(S(=O)(=O)NCc2ccccn2)ccc1I 11566454 LKTBSHALPRPJRH-UHFFFAOYSA-N 404.229 2.173 0 40 HEAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2ccc(-n3ccnc3)cc2)cc1 12544632 GIWUIJHLKDCICB-UHFFFAOYSA-N 405.458 2.395 0 40 HEAB CCOCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(C)c(C)c2)n(C)c1=O 12548106 LURZVZQWHSWMMZ-AWEZNQCLSA-N 411.506 2.338 0 40 HEAB C[C@H](OC(=O)CC[C@H]1NC(=O)NC1=O)C(=O)Nc1ccc(Oc2ccccc2)cc1 12800516 NXAKNGZUSJCNAT-SUMWQHHRSA-N 411.414 2.337 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)NC1CCCCCC1 12868024 IOQWBVLTTIPWNN-UHFFFAOYSA-N 413.971 2.485 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2cccc(S(C)(=O)=O)c2)cc1 12894263 QGJVZZYTCZXWMU-UHFFFAOYSA-N 424.544 2.051 0 40 HEAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CCc2nc(-c3ccsc3)no2)C1=O 12984212 BAZFQCCCACZMSQ-LJQANCHMSA-N 411.443 2.229 0 40 HEAB CC1CCN(c2nc(=O)cc([C@H](C)NCc3ccc4c(c3)n(C)c(=O)n4C)[nH]2)CC1 19497030 YMJYYZHFVKNYNF-HNNXBMFYSA-N 410.522 2.047 0 40 HEAB COc1ccccc1CNc1n[nH]c2nc([C@@H]3CCN(C(=O)CN(C)C)C3)ccc12 19705140 YJBVSJNGLLKRHQ-MRXNPFEDSA-N 408.506 2.456 0 40 HEAB CCCCC[C@@H](C)NC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1 21053117 GPPCTHMCQKTERX-MRXNPFEDSA-N 409.552 2.238 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n(C)c1 29797906 LHKQNSSQMWJTAK-MRXNPFEDSA-N 419.503 2.072 0 40 HEAB CNS(=O)(=O)c1ccc(CCC(=O)NCCC/C(=N/O)c2ccccc2)cc1 30795909 DBKBXJBCFRFHRX-NMWGTECJSA-N 403.504 2.302 0 40 HEAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)NC[C@@H]1COc2ccccc2O1 31038110 NRIRWAOIZZGUJB-IAGOWNOFSA-N 400.500 2.494 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)Nc2cccc(NC(=O)c3ccco3)c2)cn1C 31668007 WDYHZYWAQMVRRJ-UHFFFAOYSA-N 402.432 2.031 0 40 HEAB CCCn1c(=O)n(CC(=O)N[C@H](CN2CCOCC2)c2ccccc2)c2ccccc21 32842962 WJLVVCTWIYIYEZ-HXUWFJFHSA-N 422.529 2.403 0 40 HEAB CCn1nc(C)c(-c2cc(C(=O)NCCn3ccc(C)n3)c3cnn(C)c3n2)c1C 36616821 JMSSONWCWKWRGW-UHFFFAOYSA-N 406.494 2.403 0 40 HEAB CCn1c(=O)n(CC(=O)N2CCC[C@@H](C(=O)Nc3ccccn3)C2)c2ccccc21 40146968 QVWZUGQWEIKWOS-MRXNPFEDSA-N 407.474 2.095 0 40 HEAB CCCCOc1ccc(C(=O)NCCNC2=NS(=O)(=O)c3ccccc32)cc1 59483532 JQAUZGPQASJUAC-UHFFFAOYSA-N 401.488 2.334 0 40 HEAB COc1ccccc1-n1ccn(CC(=O)N[C@@H](C)CCc2ccccc2)c(=O)c1=O 67256361 RKJSHAGMFDQTJE-KRWDZBQOSA-N 407.470 2.145 0 40 HEAB O=C(NCc1ccc(-n2cncn2)nc1)N1CCN(Cc2ccc(Cl)s2)CC1 70036462 YSWNHSZQFCNONM-UHFFFAOYSA-N 417.926 2.405 0 40 HEAB COc1cccc(-c2nccnc2[C@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)c1 72359149 APMWIJDIKLRHRK-INIZCTEOSA-N 413.503 2.454 0 40 HEAB O=C(N[C@@H](c1ccc(F)c(F)c1)c1ncon1)[C@H]1CN(Cc2ccccc2)CCO1 95452231 HKJAPJKNXVFFGQ-MOPGFXCFSA-N 414.412 2.454 0 40 HEAB O=C(COCc1nc(-c2cccnc2)no1)N1CCN(Cc2ccc(F)cc2)CC1 96182064 NFQVUUUYPMMCPZ-UHFFFAOYSA-N 411.437 2.132 0 40 HEAB CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(Br)cc2)[C@H]1S(C)(=O)=O 218191131 MQKSLHWPRLZQNB-CHWSQXEVSA-N 419.293 2.072 0 40 HEAB Cc1ccc(-c2noc(CNC(=O)c3cccc(N(C)S(C)(=O)=O)c3)n2)cc1 222423985 BDXXGLMPHOJTDL-UHFFFAOYSA-N 400.460 2.371 0 40 HEAB CCN(CC)C(=O)[C@@H]1CCCN(CN2C(=O)C3(OCCCO3)c3ccccc32)C1 226761104 PQJIHNMPHPCLFD-QGZVFWFLSA-N 401.507 2.161 0 40 HEAB CN1CCC2(CCCN(C(=O)Cc3cccc(F)c3)[C@@H]2CNC(=O)N(C)C)CC1 306130047 IUZKWSCNJYVACE-LJQANCHMSA-N 404.530 2.342 0 40 HEAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1 408617825 JXPAEURZVPQHNH-UHFFFAOYSA-N 419.503 2.101 0 40 HEAB COc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c1OC(C)C 409138205 ZMCIZBKMQBIPCF-LFIBNONCSA-N 420.487 2.378 0 40 HEAB O=S(=O)(c1cnc2nc(O)nc(O)c2c1)N1C[C@H]2CCCCN2c2ccccc21 559155222 CTHFJRNECVXZIH-GFCCVEGCSA-N 413.459 2.004 0 40 HEAB CNC(=O)Cc1ccc(NC(=O)C(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)cc1 617485222 KSMSDFDSIGMGBD-UHFFFAOYSA-N 417.469 2.106 0 40 HEAB COc1cccc(C(=O)N2CCC[C@]3(CCCN(CC(=O)N4CCCC4)C3)C2)n1 2056224205 GNOSDIVELMBUGD-QFIPXVFZSA-N 400.523 2.031 0 40 HEAB O=C(NC1CCC1)N[C@@H]1C[C@H](C(=O)NC2CC2)[C@@H](O)[C@H]1c1cnc(-c2ccccc2)[nH]1 2332241805 LGHBYIZSJFYJBR-ONCXSQPRSA-N 423.517 2.040 0 40 HEAB CCOc1ccc2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3ccccc3)cc2c1 918588 FTWHPAAUACZONX-UHFFFAOYSA-N 402.472 2.110 0 40 HEAB CCN(CCCNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O)c1cccc(C)c1 2952140 TUSOBNUCXBKNQK-UHFFFAOYSA-N 408.502 2.421 0 40 HEAB O=C(COC(=O)c1cccnc1Cl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3397170 HKWBHHOWVLYWQI-UHFFFAOYSA-N 423.878 2.315 0 40 HEAB COc1ccc([C@@H](CNC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)N(C)C)cc1 3452187 XKNWJTSCQXTCGD-HXUWFJFHSA-N 419.547 2.043 0 40 HEAB CCCCN(CC(=O)NC1CCCC1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2 4935081 JWWXNUKCJCVFSY-UHFFFAOYSA-N 403.479 2.084 0 40 HEAB Cc1cc(C)cc(-n2nnc3c(=O)n(CC(=O)N4CCc5ccccc54)cnc32)c1 5057233 XUVSSNALTFOUFE-UHFFFAOYSA-N 400.442 2.183 0 40 HEAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccc(N2CCOCC2)cc1 8191214 QTIPFKVYTNPABU-UHFFFAOYSA-N 422.485 2.019 0 40 HEAB C[C@@H](NC(=O)CNC(=O)CNC(=O)c1cccs1)c1ccccc1Br 8935335 DKYSBJHWTWOHFT-LLVKDONJSA-N 424.320 2.234 0 40 HEAB Cn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)N1CCN(c2ccccn2)CC1 12166621 LZCRQFOKAQKZDW-UHFFFAOYSA-N 422.460 2.461 0 40 HEAB COc1ccccc1CCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12568267 GSSISMQSECDBOM-UHFFFAOYSA-N 402.516 2.302 0 40 HEAB O=C(C1=Cc2ccccc2OC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 12745957 HSWYXRKMZKZACC-UHFFFAOYSA-N 402.447 2.135 0 40 HEAB CCCCNS(=O)(=O)c1cccc(NC(=O)Cn2ncc(=O)c3ccccc32)c1 12791212 USXHTKBFAZCUGD-UHFFFAOYSA-N 414.487 2.114 0 40 HEAB Cc1ccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 12982990 JMNWLIBAUDEDDP-GOSISDBHSA-N 401.532 2.470 0 40 HEAB CCOc1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)N3C[C@H](C)O[C@H](C)C3)CC2=O)cc1 14157225 QMPADFXRWZXNJH-YYIAUSFCSA-N 418.490 2.006 0 40 HEAB Cn1ncc2c(N3CCN(CC(=O)Nc4cccc(Cl)c4Cl)CC3)ncnc21 14813243 CSDCXRLZGHLGEM-UHFFFAOYSA-N 420.304 2.431 0 40 HEAB COc1ccc(NC(=O)Cn2nc3ccc(SC(C)(C)C)nn3c2=O)cc1OC 16845405 UBBTYIYECWRRQX-UHFFFAOYSA-N 417.491 2.438 0 40 HEAB CC(C)N1CCc2nc([C@@H]3CCCN3C(=O)Cc3ccc4c(c3)OCO4)[nH]c(=O)c2C1 19448265 DCSGIIBQZBOWIM-SFHVURJKSA-N 424.501 2.171 0 40 HEAB Cc1ncsc1C(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1 19562029 VXDYTSXSJPLZKL-UHFFFAOYSA-N 418.906 2.482 0 40 HEAB CN1CCc2nc([C@@H]3CCCN(C(=O)COc4ccccc4F)C3)nc(O)c2C1 19590247 MGZMAEHKRGKWEB-CQSZACIVSA-N 400.454 2.094 0 40 HEAB COCCc1ncc(CN2CCO[C@@]3(CC=CCN(Cc4ccccc4)C3=O)C2)cn1 19704397 GUMLWDAPYDZVMG-DEOSSOPVSA-N 422.529 2.225 0 40 HEAB CNC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)c(Cl)cc2[nH]c1=O 19823326 RSOAENUXXSVPBT-UHFFFAOYSA-N 408.955 2.128 0 40 HEAB O=C(NCCN1CCOCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 20568032 PHWIJVQDQVTIRJ-NRFANRHFSA-N 415.515 2.116 0 40 HEAB C[C@@H]1CN(C(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)C[C@@H](C)O1 21742654 FYWRIPKOIHVSAY-GGUMNFRJSA-N 421.497 2.312 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1 22227767 BSRURGHLLXKQDK-UHFFFAOYSA-N 414.524 2.377 0 40 HEAB C[C@H](NC(=O)C(=O)NC[C@H](c1ccc(F)cc1)N1CCN(C)CC1)c1ccccc1 22778684 YXXZAANTXFBFKZ-LAUBAEHRSA-N 412.509 2.108 0 40 HEAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1 23324911 HOYCWYRVJSLANQ-UHFFFAOYSA-N 406.442 2.051 0 40 HEAB Cc1ccc(-c2csc3nc(CN4CCN(S(C)(=O)=O)CC4)[nH]c(=O)c23)s1 23873027 QVQLZPVVWJWSLJ-UHFFFAOYSA-N 424.573 2.099 0 40 HEAB Cc1cc2nc(C)c(CCC(=O)OCC(=O)NC(=O)NCc3ccccc3)c(C)n2n1 26198512 JTDYPVRXYSOJCC-UHFFFAOYSA-N 423.473 2.156 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)NCc2ccc3c(c2)OCO3)cc1 30996800 OYCXNYVYSUMUMO-UHFFFAOYSA-N 419.503 2.445 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(CCNS(C)(=O)=O)s1)CC2 31239183 MKRNDQNZWDJOJO-UHFFFAOYSA-N 424.544 2.056 0 40 HEAB COc1ccc(OC)c([C@H]2c3[nH]cnc3CCN2C(=O)N[C@H](C(=O)O)C(C)C)c1 36369911 PFJIICOIIFTXSU-WMZOPIPTSA-N 402.451 2.193 0 40 HEAB biogenic Cc1ccc(C)c(N2N=C(C(=O)NCc3cccnc3-n3cncn3)CCC2=O)c1 40108981 ZVHZTOVJQXYLAV-UHFFFAOYSA-N 403.446 2.078 0 40 HEAB CCOC(=O)N(C)CC(=O)NC[C@@H](c1c(F)cccc1Cl)N1CCO[C@H](C)C1 40121230 JNNIGWOXMMJKBE-CJNGLKHVSA-N 415.893 2.445 0 40 HEAB O=C(N[C@H](C(=O)N1CCOCC1)c1ccccc1)c1ccc(OCC(F)(F)F)nc1 40146419 FDFDTRULLGEVMT-KRWDZBQOSA-N 423.391 2.353 0 40 HEAB CCSc1ccccc1NC(=O)NCCS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 47857741 UOPVSYDAAOWLMU-ZIAGYGMSSA-N 401.554 2.359 0 40 HEAB CNS(=O)(=O)c1ccc(C(=O)N[C@@H](c2nc(-c3ccccc3)no2)C(C)C)o1 58087607 GZYUQNDLQFOBAV-OAHLLOKOSA-N 404.448 2.365 0 40 HEAB O=C(NCc1ccc(OCc2ccccc2)cc1)C1CN(S(=O)(=O)C2CC2)C1 70839061 ZUCYKJGUUKTQLD-UHFFFAOYSA-N 400.500 2.306 0 40 HEAB Cc1nn(C)c(C)c1NC(=O)CN1CC[C@@]2(CCC1=O)CC(=O)c1ccccc1O2 72327550 BFAKARZQIWLESE-QFIPXVFZSA-N 410.474 2.392 0 40 HEAB CC(=O)N1CCN(C(=O)CCc2ccccc2)C[C@@H](Cc2cc(N(C)C)ncn2)C1 72355112 FFGOUAZGHVCIQM-FQEVSTJZSA-N 409.534 2.025 0 40 HEAB COc1cn(CC(=O)NCc2ccco2)c(CN2CCc3ccccc3C2)cc1=O 96117630 QMEBUPDSKMCCPG-UHFFFAOYSA-N 407.470 2.325 0 40 HEAB O=C(NCc1ccccc1)[C@H]1Cn2ccnc2C2(CCN(C(=O)C3CCC3)CC2)O1 96144706 WURROEICZJVBPG-LJQANCHMSA-N 408.502 2.216 0 40 HEAB O=C(NCc1ccncc1)C1=NO[C@]2(CCCN(C(=O)Cc3ccc(F)cc3)C2)C1 96225317 GZSYCXVNGNLEPW-JOCHJYFZSA-N 410.449 2.217 0 40 HEAB Cc1ccc(N2CCN(CC3CC3)C3(CCN(c4ncc(F)cn4)CC3)C2=O)cn1 96230383 PFYZZXAEACZFGG-UHFFFAOYSA-N 410.497 2.417 0 40 HEAB O=S(=O)(c1cc(F)cc(F)c1)N1CCCn2nnc(CN3CCCCC3)c2C1 96259606 JMPLGAQBEFNRER-UHFFFAOYSA-N 411.478 2.137 0 40 HEAB COc1cc2c(cc1OC)[C@]13CC[C@@H]4C[C@@H]1[C@H]1[C@H]5C(=CCO[C@@H]6CC(=O)N2[C@H]3[C@H]65)CN14 100818735 YRHBITLOQHGPNA-WVFVGWISSA-N 420.509 2.498 0 40 HEAB CCOc1ccc(N2C(=O)C[C@@H](N(C)Cc3nc4ccccc4c(=O)[nH]3)C2=O)cc1 102851684 BOYKKYNPRFQRON-GOSISDBHSA-N 406.442 2.086 0 40 HEAB C[C@@H](NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C)[C@@H]1C[C@@H]2CC[C@@H]1C2 103063931 VURUUZFRBGNENC-BHPKHCPMSA-N 422.576 2.254 0 40 HEAB CCOc1ccc(CCNC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1OCC 103066340 UIQMMEXPERDFMH-IRXDYDNUSA-N 400.475 2.094 0 40 HEAB COc1cccc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5ccccc5[C@@H]4[C@@H]3C2=O)c1 107168292 FPKXSXQTDHZZSO-HLLBOEOZSA-N 408.435 2.173 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)cc1 219429500 QDGIZNSBRPLXNE-UHFFFAOYSA-N 416.455 2.427 0 40 HEAB COc1ccccc1OC[C@H](C)NC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1 223039517 XCGCFIHTUPBSEZ-HNNXBMFYSA-N 422.503 2.054 0 40 HEAB O=S(=O)(NCc1ccnc(N2CCOCC2)n1)c1ccc(-c2ccccc2)cc1 224222635 PMCQXBHQGRFYMR-UHFFFAOYSA-N 410.499 2.459 0 40 HEAB CC[C@H](Oc1ccccc1F)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224248980 ASGDKBZHTTVNTC-SFHVURJKSA-N 424.494 2.429 0 40 HEAB COc1ccccc1C(=O)N1CCN2[C@H](CN(Cc3ccccc3)C[C@@]2(C)CO)C1 253399750 JWTMAURAQMLPGZ-YKSBVNFPSA-N 409.530 2.088 0 40 HEAB biogenic,in-vitro O=C1N(Cc2ccncc2)CCO[C@@]12CN(Cc1ccccn1)C[C@H]2c1cccnc1 306141368 VTDSFOBHQAYXQL-LADGPHEKSA-N 415.497 2.269 0 40 HEAB COCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl 408588313 FODFOQDBOZENOG-UHFFFAOYSA-N 416.858 2.421 0 40 HEAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2C)c1 409062339 SEBOTVUFFXUEHO-UHFFFAOYSA-N 402.505 2.241 0 40 HEAB O=C(c1ccco1)N1CCN(C(=O)C2CN(c3cc(-c4ccccc4)ncn3)C2)CC1 575413810 GAOAETAMPYFYKB-UHFFFAOYSA-N 417.469 2.157 0 40 HEAB O=C(/C=C/c1ccccc1)N1CCC[C@@H](n2ncc(N3CCC(O)CC3)cc2=O)C1 583621855 DLNLMCZHRLJVFY-CSHXORCISA-N 408.502 2.081 0 40 HEAB Cc1nccc(NCc2cccc(C(=O)N[C@H]3CCc4c(nc(C)n4CCO)C3)c2)n1 1627150398 CYUIIUFLSJTXKZ-IBGZPJMESA-N 420.517 2.182 0 40 HEAB O=c1ccc(C2CC2)nn1C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1 1775966300 WUGUXFSXZSRPJY-UHFFFAOYSA-N 401.488 2.081 0 40 HEAB Cc1ccccc1OC[C@H](O)Cn1c(=N)n(CCN2CCOCC2)c2ccccc21 809648 BNLJCHZXULDCKX-LJQANCHMSA-N 410.518 2.003 0 40 HEAB O=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1 1187270 SLMLGEVIYAMSCR-LICLKQGHSA-N 417.352 2.431 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)OCc2nnc(-c3ccccc3)o2)cc1C 3441780 KNNZYRIMWZQJMK-UHFFFAOYSA-N 401.444 2.375 0 40 HEAB CCN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)[C@H]1CCS(=O)(=O)C1 4220961 FDIRYMXYNHDESU-SFHVURJKSA-N 417.483 2.252 0 40 HEAB CC1(C)O[C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2O1 4962214 OGNCPUNBBVIIJH-KCXPTXFHSA-N 423.421 2.385 0 40 HEAB O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1ccc2c(c1)OC(F)(F)O2 5183340 WNFOLOLUNIAWHD-UHFFFAOYSA-N 403.297 2.040 0 40 HEAB CCOC(=O)N1CCN(C(=O)Cn2nc(-c3ccc4ccccc4c3)ccc2=O)CC1 5399013 QZAVKFPAISEQOE-UHFFFAOYSA-N 420.469 2.364 0 40 HEAB C[C@H](OC(=O)c1ccccn1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 5693039 SHZZRDPCVUOIFV-AWEZNQCLSA-N 403.460 2.050 0 40 HEAB Cc1nnc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n1C1CCCCC1 5865335 SFGCUSJPOGLBAT-UHFFFAOYSA-N 409.537 2.470 0 40 HEAB Cn1c(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)nnc1-c1ccco1 7442235 ZWLRVVVEDULAEA-UHFFFAOYSA-N 417.516 2.213 0 40 HEAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)c1cccc(C)c1 8277173 LLMCYWHLCZSFKF-YWZLYKJASA-N 407.470 2.495 0 40 HEAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)NC(=O)c1cccc(C)c1 8277177 LLMCYWHLCZSFKF-QRWLVFNGSA-N 407.470 2.495 0 40 HEAB CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 8876285 XDWSCOYZQNIZKJ-RBUKOAKNSA-N 423.469 2.089 0 40 HEAB biogenic COc1ccc(CCN(C)C(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)cc1OC 8939782 CSDZBEOCZOOVDE-OYHNWAKOSA-N 417.506 2.205 0 40 HEAB CC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CCCO)c3c2CCCC3)cc1 10256819 ZUIICOAMNDNXRR-UHFFFAOYSA-N 415.515 2.438 0 40 HEAB Cc1ccc(C)c(Cn2c3c(=O)[nH]c(=O)n(C)c3n3c(-c4ccccc4)nnc23)c1 10965426 FFYZVJJXDFRGKX-UHFFFAOYSA-N 400.442 2.403 0 40 HEAB Cc1cc(=O)c(C(=O)OCCN2C(=O)c3ccccc3C2=O)nn1-c1ccccc1F 11271285 RQQYMIGJNUPHIA-UHFFFAOYSA-N 421.384 2.133 0 40 HEAB Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21 11615614 DVWVQJVHYFHQKJ-UHFFFAOYSA-N 420.922 2.041 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(N2CCC(CNC(=O)[C@@H]3CCCO3)CC2)cc1 12115082 IFRZEWUBYZLNNX-FQEVSTJZSA-N 423.579 2.229 0 40 HEAB CC(=O)Nc1ccc(NC(=O)Cn2nc(C)c3cnn(-c4ccccc4)c3c2=O)cc1 12227963 KNRYPYFAHUTVQC-UHFFFAOYSA-N 416.441 2.488 0 40 HEAB O=C(Nc1cc(Cl)cc(Cl)c1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 12775199 FDBMHRPGTGZXET-LBPRGKRZSA-N 404.275 2.097 0 40 HEAB Cc1cc(C(=O)N2CCN(Cc3cc(=O)n4ccccc4n3)CC2)c(C)n1C1CC1 12798922 NVRSTIYRHIQMPJ-UHFFFAOYSA-N 405.502 2.406 0 40 HEAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(Cl)cc1 16401498 JDQAHYSJSGIOFY-UHFFFAOYSA-N 424.906 2.056 0 40 HEAB Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)Nc1nncs1)CC1(CCN(C)CC1)O2 19218453 QFOJTCGYIXAAKI-CQSZACIVSA-N 415.519 2.173 0 40 HEAB C[C@H]1CCC[C@@H](C)N1C(=O)CN1CCC(O)(Cn2cnc3ccccc3c2=O)CC1 19496037 MZMKDGFJXZUEND-HDICACEKSA-N 412.534 2.013 0 40 HEAB COc1ccccc1N1C[C@H](c2cc(=O)[nH]c(NCCc3ccccn3)n2)CC1=O 19571094 LBXUFUSUBMSZJV-OAHLLOKOSA-N 405.458 2.349 0 40 HEAB COc1ccccc1N1CCN(C(=O)CN2CCC[C@H](Cn3ccnc3C)C2)CC1 19658089 UBSBFCJJXQFEBN-FQEVSTJZSA-N 411.550 2.261 0 40 HEAB Cc1noc(CCC(=O)N[C@@H]2CCc3ccc(S(=O)(=O)NC4CCCC4)cc32)n1 19749562 PUMXOBWWDSNDOB-GOSISDBHSA-N 418.519 2.335 0 40 HEAB COc1ccc(OC)c(NC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)c1 22805120 BTXWUNAYDDQZKQ-UHFFFAOYSA-N 411.502 2.395 0 40 HEAB CCOc1ccc(C(=O)N[C@@H](C(=O)NC[C@H]2CN(CC(C)C)CCO2)C(C)C)cc1 23240066 HPYULEWSFNSJGW-LEWJYISDSA-N 419.566 2.313 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)C1 23369716 HRSVSXIMDQJMLY-CALCHBBNSA-N 406.958 2.401 0 40 HEAB CCN(CCc1ccc(OC)c(OC)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 24932576 HDWGFJBSVGYPQO-UHFFFAOYSA-N 424.501 2.253 0 40 HEAB CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NC)cc1 25258845 PCAGRVLXXBUTBA-RDTXWAMCSA-N 403.504 2.378 0 40 HEAB COc1cc(CNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc(OC)c1OC 28690024 CFRZOWWYCLGUNI-UHFFFAOYSA-N 412.442 2.405 0 40 HEAB CCOc1cc2c(cc1CNC(=O)c1ccccc1CN1C(=O)CNC1=O)O[C@H](C)C2 29029984 FPSZISXTFDPAGN-CQSZACIVSA-N 423.469 2.391 0 40 HEAB Cc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 32561943 VBFVMUNUCWJPNS-QGZVFWFLSA-N 417.531 2.337 0 40 HEAB O=C(N[C@@H](CN1CCOCC1)c1ccccc1)C1CCN(C(=O)c2cccnc2)CC1 32777524 GKEKWIVLYPXONY-QFIPXVFZSA-N 422.529 2.124 0 40 HEAB CC(=O)N1C[C@@H](C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)Oc2ccccc21 32808968 RYLZGNHFNNASQB-YJYMSZOUSA-N 402.472 2.081 0 40 HEAB O=C1CN(CCc2cccs2)[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 35595113 DUDJAHTUEYGCPO-DLBZAZTESA-N 410.948 2.458 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)NCC1CCN(C(=O)c2ccccc2F)CC1 44006590 UKJMJMINKWRZLP-UHFFFAOYSA-N 411.433 2.402 0 40 HEAB O=C(Cn1cccc(S(=O)(=O)N2CCCC2)c1=O)Nc1ccc(F)cc1Cl 49408942 MEXPXYDCIFQQFH-UHFFFAOYSA-N 413.858 2.064 0 40 HEAB O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)O[C@@H]1CCS(=O)(=O)C1 71881722 PBNAHGDRRJDYNO-SKDRFNHKSA-N 409.407 2.239 0 40 HEAB CC(C)(C)CC(=O)Nc1cnn(CC(=O)N2CCC[C@@H]2C(=O)Nc2nccs2)c1 72295276 PJOADJHYZFZZOX-CQSZACIVSA-N 418.523 2.344 0 40 HEAB NC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCC(=O)O)c(F)c2)c(F)c1 72306295 QTECADPXZSPPGI-UHFFFAOYSA-N 414.386 2.108 0 40 HEAB Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)CN3CCOCC3)C2)n1 72346123 SGPDYPPBUFULNR-INIZCTEOSA-N 415.925 2.417 0 40 HEAB O=C(NCCNc1nnnn1-c1ccccc1)c1ccc(OC[C@H]2CCCO2)cc1 78743559 BUEHFTOBCMALGS-LJQANCHMSA-N 408.462 2.062 0 40 HEAB C[C@H]1CN(Cc2cc(Cl)cc3c2OCOC3)CCN1c1nccn2cnnc12 89939345 YPAIPZVIMCYHIH-ZDUSSCGKSA-N 400.870 2.355 0 40 HEAB O=C(O)c1ccc(CCC(=O)N2CCC[C@H](NS(=O)(=O)c3ccccc3)C2)cc1 95424361 BTPBUNFRSQTDJI-SFHVURJKSA-N 416.499 2.287 0 40 HEAB CC(C)CN1Cc2c(C(=O)NCC(F)(F)F)ncn2-c2ccccc2S1(=O)=O 96147382 DJKZXIWUGZCLEW-UHFFFAOYSA-N 416.425 2.325 0 40 HEAB C[C@H](NC(=O)[C@@H](C)OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccccc1 103428488 CNFGEIPSNQUQDT-MVJTYMMSSA-N 400.475 2.361 0 40 HEAB COc1ccc(NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)c(OC)c1 107570721 MXMPMANNSLAFCE-UHFFFAOYSA-N 406.460 2.311 0 40 HEAB COc1ccc(N(CC(=O)NCCOc2ccc(C)cc2C)S(C)(=O)=O)cc1 223647708 HKWXXYUHSUUAIL-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB Cc1ccccc1OC[C@H](C)NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O 224950802 IEBMQBWBAUCVJJ-INIZCTEOSA-N 408.495 2.479 0 40 HEAB CC(=O)N(C)[C@H]1CC2(CCN(C(=O)COc3ccccc3Cl)CC2)OC[C@]1(C)O 257282819 OVKSMMPTIMKPBW-ICSRJNTNSA-N 424.925 2.098 0 40 HEAB CN(Cc1ccc(OCCn2cccn2)cc1)C[C@@]1(O)CCN(c2ccccn2)C1 257326301 WWRMRAHETUJIMJ-QHCPKHFHSA-N 407.518 2.430 0 40 HEAB CCN(Cc1ccncc1)C[C@@]1(O)CCCN(C(=O)c2sc(N)nc2C)CC1 257338517 YXUJNMZNGHJTEM-HXUWFJFHSA-N 403.552 2.308 0 40 HEAB Cc1ccc(Cl)cc1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(C)(=O)=O 260893025 GCBYYHRCMMJTFN-HNNXBMFYSA-N 424.906 2.371 0 40 HEAB C[C@H](Oc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1)C(=O)N1CCOCC1 408598176 XPDYWEZLWMGVME-IRXDYDNUSA-N 418.515 2.352 0 40 HEAB COc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)cc1OC 409208544 CGDFCTCEYALGSM-WPBJZHHJSA-N 406.460 2.035 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)NCC(=O)N(C)[C@@H](C)c2sc(C)nc2C)cc1 517368283 SSOMTYKKVYUYAL-LBPRGKRZSA-N 409.533 2.460 0 40 HEAB O=S1(=O)CCC(CN2CCC[C@@H](COc3ncc(Br)cn3)C2)CC1 1775995639 CKRZXWLBNGKQHJ-CQSZACIVSA-N 418.357 2.155 0 40 HEAB Cn1c(N2C[C@@H]3CN(S(=O)(=O)N4CCCCCC4)C[C@H]3C2)nc2ccccc21 1888904042 BIGGNGJPKJIVKM-IAGOWNOFSA-N 403.552 2.062 0 40 HEAB Cc1cc(C)nc(N2CCO[C@]3(CO[C@H](C(=O)NCc4ccc(F)cc4F)C3)C2)n1 2056225106 CIZDYDWPRIMRNT-RXVVDRJESA-N 418.444 2.052 0 40 HEAB O=C(NCc1ccc(F)cc1F)[C@@H]1C[C@]2(CO1)CN(Cc1ccncc1)CCO2 2056226297 OUHLMRCDHBXVFV-PZJWPPBQSA-N 403.429 2.036 0 40 HEAB Cc1ccc(Cn2c(SCc3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 930517 DYHHQCNOACMWNL-UHFFFAOYSA-N 407.499 2.478 0 40 HEAB NC(=O)c1ccsc1NC(=O)COC(=O)c1ccc(OC[C@@H]2CCCO2)cc1 3366769 LIAIXINXVBLNBI-AWEZNQCLSA-N 404.444 2.200 0 40 HEAB NS(=O)(=O)c1cc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)ccc1Cl 3498156 ZIYNBVPAAPCRNE-UHFFFAOYSA-N 417.270 2.114 0 40 HEAB CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N(C)C)c1 3553704 WBHKLQCEOWHYAW-UHFFFAOYSA-N 409.895 2.301 0 40 HEAB O=c1[nH]c2cc3c(cc2cc1CN(CCO)C(=S)NCc1ccccc1)OCO3 4160429 HBVVEWKSXUMHLT-UHFFFAOYSA-N 411.483 2.126 0 40 HEAB COc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCC(C(N)=O)CC2)cc1 4873349 CIHAAJUJGXRDOC-HXUWFJFHSA-N 406.490 2.017 0 40 HEAB Cc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 4889989 PEOQIQMMZBXXCB-UHFFFAOYSA-N 416.499 2.349 0 40 HEAB COc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(C)c4)c3n2)c(OC)c1 5151647 DTJCLBXZBRYVHR-UHFFFAOYSA-N 405.414 2.200 0 40 HEAB O=C(/C=C/c1ccc(-n2ccnc2)cc1)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 6657943 QXEQHJWKFGPUGT-QNFQMBCCSA-N 415.515 2.080 0 40 HEAB Cc1cc2oc3c(c(=O)c2cc1C)[C@]1(C(=O)N(C)c2ccccc21)N(CCCO)C3=O 6810726 AFLLCCSKUDGOOH-XMMPIXPASA-N 418.449 2.468 0 40 HEAB COc1ccc(C(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1OC 6945873 JPPUVCJAIPDYRH-UHFFFAOYSA-N 408.410 2.400 0 40 HEAB O=C(Cc1ccc2c(c1)CCC2)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 8395297 XQZSQBQNIVWTNZ-UHFFFAOYSA-N 414.527 2.055 0 40 HEAB CCCCN1C(=O)[C@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 8970938 ILADSGPWFWVNAD-KCOOYEKVSA-N 419.481 2.155 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 9036963 VTWXXBUHSAPGHU-INIZCTEOSA-N 401.488 2.285 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC[C@@H]2CCCO2)cc1 9094852 VKWQBJNXVBLNDW-ICSRJNTNSA-N 402.516 2.180 0 40 HEAB NC1=Nc2nc3cc4c(cc3n2[C@@H](c2coc3ccccc3c2=O)N1)OCCCO4 9318775 BUPUHCIDMDTPHH-IBGZPJMESA-N 403.398 2.400 0 40 HEAB COc1ccc2c(C)c(CCC(=O)N3CCN(c4ncccn4)CC3)c(=O)oc2c1 9418510 XRMUUUYTEWZKTL-UHFFFAOYSA-N 408.458 2.181 0 40 HEAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCCN(C)C)Oc3ccccc32)cc1 10111469 QBKKXECVPXQFPE-FQEVSTJZSA-N 417.531 2.019 0 40 HEAB O=C(CCC(=O)N1CCOCC1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 10420809 RFTAWSYCYMWPEW-UHFFFAOYSA-N 414.531 2.279 0 40 HEAB Cc1cc(Cl)ccc1NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 12794250 OITCHKWYLKAZNO-UHFFFAOYSA-N 407.879 2.021 0 40 HEAB C[C@H](OC(=O)CCCN1C(=O)NC(C)(C)C1=O)C(=O)Nc1ccc(F)cc1Cl 12851867 JIAGLONPEHEZSX-JTQLQIEISA-N 413.833 2.460 0 40 HEAB CSc1nc(C)c(CCC(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c(C)n1 12996926 XFTLFPPKDDNVQY-NSHDSACASA-N 408.549 2.273 0 40 HEAB CCOC(=O)C1=C(CSc2nnc(N)s2)NC(=O)N[C@H]1c1cccc(OC)c1 13566265 ARNVFMBQJXDDBU-ZDUSSCGKSA-N 421.504 2.092 0 40 HEAB CN(c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1)S(=O)(=O)c1ccccc1 13584670 BMDGJNXWXBEIRF-GOSISDBHSA-N 404.488 2.186 0 40 HEAB Cc1nn(C)c(C)c1C[C@H]1[C@H](O)c2ccccc2S(=O)(=O)N1Cc1cccnc1 13734868 HBMBMEDFPPMTJC-PZJWPPBQSA-N 412.515 2.281 0 40 HEAB Cc1nc2cc(NC(=O)CNS(=O)(=O)c3ccc4c(c3)OCCCO4)ccc2o1 14246509 HNTOOPKCNCWNGJ-UHFFFAOYSA-N 417.443 2.215 0 40 HEAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 14267657 WZTSMMMRNVXKFS-GFCCVEGCSA-N 418.450 2.035 0 40 HEAB COc1cc(C[C@H]2CC(CN3C(=O)c4ccccc4C3=O)=NO2)c(OC)c2c1OCO2 15081355 OEEODOWTZOVRDY-AWEZNQCLSA-N 424.409 2.416 0 40 HEAB Cn1nc(C(F)(F)F)cc1C(=O)N1CC[C@@H](c2nc(-c3ccncc3)cc(=O)[nH]2)C1 19288778 QFTLAEUCZGIBPZ-GFCCVEGCSA-N 418.379 2.214 0 40 HEAB COc1ccc(OC)c([C@@H](c2nnnn2CCc2ccccc2)N2CCN(C)CC2)c1 19589822 USJTWJRGFRHNBP-QFIPXVFZSA-N 422.533 2.270 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1OC 20005059 UXPKLZDQEJJLRU-SFHVURJKSA-N 420.531 2.366 0 40 HEAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NC3CCCC3)cc1O2 20728671 BERBSWKBMICLQJ-UHFFFAOYSA-N 400.475 2.471 0 40 HEAB O=C(NCCNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1c[nH]c2ccccc12 20761458 CZDNWERAMHIALU-QGZVFWFLSA-N 404.470 2.063 0 40 HEAB biogenic Cc1ccc(-n2nnnc2CN2CCN(C(=O)NCc3ccc(F)cc3)CC2)cc1 21151029 BIJFCHATRJNROB-UHFFFAOYSA-N 409.469 2.137 0 40 HEAB Cc1ccccc1NC(=O)[C@H](C)N1CCN(CC(=O)N2C[C@@H](C)C[C@H](C)C2)CC1 22929577 LSCKNPPOYGRNDN-BJLQDIEVSA-N 400.567 2.444 0 40 HEAB CCC[C@H](C)NC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1N1CCOCC1 23224208 PQMNGJRVUZLHRS-INIZCTEOSA-N 411.568 2.472 0 40 HEAB C[C@@H]1CN(S(=O)(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)C[C@@H](C)O1 26192588 BLHKDHJSILWCRE-HUUCEWRRSA-N 421.485 2.177 0 40 HEAB CCc1ccc([C@H](CNC(=O)c2cnc3c(c2)c(=O)[nH]c(=O)n3C2CC2)N(C)C)cc1 32734778 UZPRZPDRFUWRTP-IBGZPJMESA-N 421.501 2.015 0 40 HEAB COc1ccccc1[C@H](NC(=O)Cc1nn(C)c(=O)c2ccccc12)c1nccn1C 32842416 PANUFIXGRRJMHW-NRFANRHFSA-N 417.469 2.124 0 40 HEAB COc1cc(OC)cc([C@H](Nc2nn3c(=O)cc(C)nc3s2)c2nccn2C)c1 32905157 ICPUXDMEYOTKJJ-INIZCTEOSA-N 412.475 2.412 0 40 HEAB C[C@H](C(=O)N1CCCC1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 34857963 HEZIJMUDYOTIAN-QGZVFWFLSA-N 401.532 2.157 0 40 HEAB COCCNc1ncccc1-c1noc([C@@H]2CCCN2C2CCN(C(C)=O)CC2)n1 35424848 QUKRMCKZNZEONP-SFHVURJKSA-N 414.510 2.338 0 40 HEAB biogenic,in-vitro O=C(NC1CC1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 36398765 QFZFIHIRDQMZEJ-HXUWFJFHSA-N 417.506 2.152 0 40 HEAB O=C(CN1CCN(C(=O)Nc2ccc(OCC(F)(F)F)cc2)CC1)N1CCCC1 40104346 BGYNQUYALSQACU-UHFFFAOYSA-N 414.428 2.400 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 44787044 CWCFWTSWYJEGEF-KRWDZBQOSA-N 423.878 2.464 0 40 HEAB CCN1CCN(C(=O)c2nnc3sc(-c4ccc(Br)cc4)nn23)CC1 57354673 CEPPQSDBEXSOQN-UHFFFAOYSA-N 421.324 2.393 0 40 HEAB Cc1ccc(C)c([C@H]2NC(=O)N(CC(=O)NCc3ccccc3)C3=C2C(=O)OC3)c1 67288553 LHVLEOJAGQJNKD-OAQYLSRUSA-N 405.454 2.497 0 40 HEAB C[C@@H](C(=O)NCCCn1ccnc1)N1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2 72327622 UDOIYBFPDJIONK-GAJHUEQPSA-N 424.501 2.195 0 40 HEAB COc1ccccc1NC(=O)c1cnc([C@H]2CCN(C(=O)c3ccnn3C)C2)nc1C 72351965 SIQDJPOZNCTQLQ-HNNXBMFYSA-N 420.473 2.409 0 40 HEAB COc1ccccc1N1CCN(Cn2ncc3ccc(OC)c(OC)c3c2=O)CC1 79482296 DLHRFKBRNWMJGG-UHFFFAOYSA-N 410.474 2.202 0 40 HEAB CCOC(=O)N1CCC(NC(=O)Cn2cnc3c(sc4ccccc43)c2=O)CC1 90610166 AHZSETCNOZGGNH-UHFFFAOYSA-N 414.487 2.348 0 40 HEAB CC(C)NC(=O)CN(C)C1CCN(C(=O)c2cccc(NC(=O)[C@H]3C[C@@H]3C)c2)CC1 95432324 WAXKNGLMEBKUAP-JXFKEZNVSA-N 414.550 2.342 0 40 HEAB CN1C(=O)c2ccccc2[C@H](C(=O)NCCc2cnc[nH]2)[C@H]1c1ccc2c(c1)OCO2 95479313 XGZDHMMIQOFUER-LEWJYISDSA-N 418.453 2.408 0 40 HEAB COC(=O)c1sc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3OC)C2)nc1C 96118537 BLXLHEMSFPNNGV-AWEZNQCLSA-N 417.487 2.276 0 40 HEAB NC[C@]1(C(=O)O)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218180042 KWQXUVPBYCWUBQ-RYRKJORJSA-N 409.847 2.038 0 40 HEAB COc1ccc(OC)c(NC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)c1 219430006 UWAQMQZOZIHUSI-UHFFFAOYSA-N 404.444 2.267 0 40 HEAB COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1OC 225601372 VRLZIZDMPBEFDQ-VQHVLOKHSA-N 424.501 2.234 0 40 HEAB O=C(Cn1cccn1)N1CCO[C@H](c2cc(CCOc3ccc(F)c(F)c3)[nH]n2)C1 257293426 QPKDBBMTUOWBNO-IBGZPJMESA-N 417.416 2.106 0 40 HEAB COc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NC[C@H]3CCCO3)cc2)cc1 260565343 MKPFWMIKEDLWGU-LJQANCHMSA-N 418.515 2.425 0 40 HEAB COC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C 408597990 YNRZXVSXCCKVHM-MRXNPFEDSA-N 418.515 2.276 0 40 HEAB CCn1c(SCC(=O)Nc2ncccn2)nnc1[C@H](C)NC(=O)c1ccccc1 409146673 VIVYLYMEYIFICF-ZDUSSCGKSA-N 411.491 2.310 0 40 HEAB Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1 585305247 VIDSWHAOZSKOAZ-CYBMUJFWSA-N 403.430 2.008 0 40 HEAB Cc1cnc(S(C)(=O)=O)nc1C(=O)N[C@H]1[C@@H]2c3cccc(Br)c3C[C@H]21 1596222405 IZHZPLCHFHFJFF-UXIGCNINSA-N 422.304 2.019 0 40 HEAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)cc1 631330 XLNSHTDHUDVBFU-LVSKKATPSA-N 420.490 2.417 0 40 HEAB CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)Oc1cccc2ccccc12 850072 HGOUVOSFHIOJCN-OAHLLOKOSA-N 412.471 2.086 0 40 HEAB C[C@H]1C[C@H](C)CN(C(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1 3007667 DZCXRGVFBIBIQM-IRXDYDNUSA-N 411.502 2.187 0 40 HEAB CC[C@@H](C)N(C(=O)CSc1nc2ccc(OC)cc2[nH]1)[C@@H]1CCS(=O)(=O)C1 4273835 VRMIWIQZSKOJOT-CHWSQXEVSA-N 411.549 2.478 0 40 HEAB CC(=O)Nc1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc1 4285235 LVGJEQMFLYIZDR-JOCHJYFZSA-N 406.442 2.367 0 40 HEAB CCOC(=O)c1c(NC(=O)CN2CCCC2)sc2c1CCN(C(=O)OCC)C2 4335105 RWFIZDFYLMZRRJ-UHFFFAOYSA-N 409.508 2.474 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3c4ccccc4C[C@@H]3C)CC2)cc1 6586599 YZPYPPKPQBYZKW-SFHVURJKSA-N 413.543 2.279 0 40 HEAB O=C(CCNC(=O)NC12CC3CC(CC(C3)C1)C2)Nc1ccc(-n2cnnn2)cc1 6786840 HEQXEPPAJMLVEL-UHFFFAOYSA-N 409.494 2.259 0 40 HEAB CN(C(=O)COC(=O)c1ccccc1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 7645846 NQKGIUGNANZJQN-SFHVURJKSA-N 401.484 2.080 0 40 HEAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1 7870956 SSAJZTTUZQDMSI-SFHVURJKSA-N 408.907 2.088 0 40 HEAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)NC(=O)c1cccc(C)c1 8277187 LLMCYWHLCZSFKF-FOIQADDNSA-N 407.470 2.495 0 40 HEAB CCn1c(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)nc2ccccc21 8461273 SADFHMPAKUIKMU-UHFFFAOYSA-N 400.504 2.336 0 40 HEAB CCOC(=O)C1CCN(C(=O)COC(=O)CNc2nc3ccccc3s2)CC1 9836332 GSOLSQYLHXKTRC-UHFFFAOYSA-N 405.476 2.053 0 40 HEAB CCn1c(S[C@H](C)C(=O)Nc2cc(C)on2)nc2cc(S(N)(=O)=O)ccc21 12520416 PVEBJGVPCRQGGS-SNVBAGLBSA-N 409.493 2.119 0 40 HEAB COc1ccc(-n2c(C)nnc2SCC(=O)NCc2nnc3ccccn23)cc1 12532954 FADFFPFLVXDRQZ-UHFFFAOYSA-N 409.475 2.036 0 40 HEAB CSCc1nnc(SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)o1 12952987 INLPZQRMBHLHPF-UHFFFAOYSA-N 422.532 2.098 0 40 HEAB CSc1ccc(N2C[C@@H](C(=O)N3CCN(C(=O)CC(C)C)CC3)CC2=O)cc1 13010189 JMKAQJUQBHGGBD-INIZCTEOSA-N 403.548 2.478 0 40 HEAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1cccc2ncccc12 14085666 BTJOMAOLJNFRTM-JOCHJYFZSA-N 402.410 2.403 0 40 HEAB C[C@H](NC(=O)c1ccco1)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 14228650 HDQSETRWVLJHMN-ZDUSSCGKSA-N 413.430 2.004 0 40 HEAB CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)ccc21 15327344 OUOZLJLFRLWYGD-ZDUSSCGKSA-N 402.472 2.406 0 40 HEAB CC(C)C(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)C5CC5)C4)nn3c(O)c2C1 19085973 OQECZMAHMNJJDJ-HNNXBMFYSA-N 411.506 2.092 0 40 HEAB NC1=Nc2nc3cc4c(cc3n2[C@H](c2cnn(-c3ccccc3)c2)N1)OCCCO4 19354152 LOUOYSDDELGZQJ-LJQANCHMSA-N 401.430 2.480 0 40 HEAB COCCC(=O)N1CC[C@@H](c2c(C(=O)N3CCOCC3)sc3ncccc23)C1 19702097 VAIBVKHXGHAFIH-CQSZACIVSA-N 403.504 2.121 0 40 HEAB CNc1cc(CN(C)C(C)=O)nc([C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)n1 19759247 UMKNIXQSCLUEQB-KRWDZBQOSA-N 421.498 2.162 0 40 HEAB Cc1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)N2CCOCC2)cc1 19819938 YQIYFCATSZYTLB-IBGZPJMESA-N 418.515 2.118 0 40 HEAB CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cc(Cl)ccc1O 19851927 DKNGKHOOAKNVQR-UHFFFAOYSA-N 411.915 2.220 0 40 HEAB CCc1ccccc1NC(=O)CN1CCN([C@@H](C)C(=O)N2CCC(C)CC2)CC1 20812671 HHSRSROINMHPBW-IBGZPJMESA-N 400.567 2.452 0 40 HEAB COC(=O)C1=C(C)C=C(N2CCOCC2)[C@H](C(=O)OC)[C@@H]1c1ccc(OC)cc1 22145618 GLTUDPWHBQWERP-UXHICEINSA-N 401.459 2.287 0 40 HEAB COC(=O)[C@H](CC(C)C)NC(=O)COC(=O)c1cc(C2CC2)nc2onc(C)c12 22194074 AEBLLVPWIGDCFJ-HNNXBMFYSA-N 403.435 2.269 0 40 HEAB O=C(CSc1nc(O)cc(CC(=O)NCc2cccs2)n1)NCc1ccco1 23145301 SXXXQUQOZCLHKG-UHFFFAOYSA-N 418.500 2.104 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1F 23977854 DTRFSVJZOHMBJE-SFHVURJKSA-N 412.458 2.325 0 40 HEAB CCc1nn2c(=O)cc(COC(=O)Cc3ccc(N4CCCC4=O)cc3)nc2s1 25118184 JABUFLLAYGEWQX-UHFFFAOYSA-N 412.471 2.126 0 40 HEAB CCOc1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1S(N)(=O)=O 32833762 FDKQGKJUKIAWHD-UHFFFAOYSA-N 408.860 2.326 0 40 HEAB CCn1ncc([C@@H](C)NC(=O)CCn2c(=O)cc(C(F)F)c3cn(C)nc32)c1C 36621580 DIALSDGVARHHPQ-LLVKDONJSA-N 406.437 2.465 0 40 HEAB COC(=O)c1cn([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccc3c(c2)CCCC3)nn1 40152913 KPNDPNLUCDUKEP-HKUYNNGSSA-N 418.519 2.406 0 40 HEAB Cn1c(C(F)(F)F)nc2cc(NC(=O)C(=O)NC[C@@H](O)c3ccccc3)ccc21 40283763 QWRPXUANMFBCGU-OAHLLOKOSA-N 406.364 2.380 0 40 HEAB COCc1nn2c(ncc3c(=O)n(NC(N)=S)ccc32)c1-c1ccc(Cl)cc1 40397865 OETNFLGJTIEPRM-UHFFFAOYSA-N 414.878 2.298 0 40 HEAB CCOCc1nn2c(=O)cc(COC(=O)COc3ccc(Cl)cc3)nc2s1 41078230 AFGMIPNMXFLTFN-UHFFFAOYSA-N 409.851 2.463 0 40 HEAB O=C(NCC1CCN(c2ncccn2)CC1)C(=O)Nc1ccc(OC(F)(F)F)cc1 43941508 KXBXXQORSRUMKG-UHFFFAOYSA-N 423.395 2.347 0 40 HEAB COc1ccc(-c2ccc(=O)n(CC(=O)NCC3(CC(=O)O)CCCCC3)n2)cc1 49546474 YGQKFJZRZVSHIF-UHFFFAOYSA-N 413.474 2.460 0 40 HEAB O=C(CNS(=O)(=O)C1=Cc2ccccc2CC1)N1CCN(c2ccccc2)CC1 58391909 GJIGACXUSHVPOD-UHFFFAOYSA-N 411.527 2.242 0 40 HEAB CN(C(=O)Cn1c(=O)n(C)c(=O)c2c1c(-c1ccccc1)cn2C)c1ccccc1 67235303 YNPFEOYGTHJQCU-UHFFFAOYSA-N 402.454 2.369 0 40 HEAB COCc1cc(=O)n(CC(=O)NCc2ccc(F)c(Cl)c2)c(N2CCCC2)n1 67257033 LVCMACBEANSYSS-UHFFFAOYSA-N 408.861 2.099 0 40 HEAB Cc1csc(NC(=O)[C@@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2ccccc2N3)n1 72326836 IBNLISQUKLPMFS-XCLFUZPHSA-N 413.503 2.343 0 40 HEAB COC(=O)[C@@]1(CC(=O)N2CCCC2)C(=O)C[C@H]2CC[C@@H]1N2Cc1ccc(F)cc1 72340224 RKJUGOOXKZJATC-KGVIQGDOSA-N 402.466 2.303 0 40 HEAB Cc1ccc(S(=O)(=O)c2ncccc2CN2CCN(c3ncccn3)CC2)cc1 79496225 BVXMUKOMSGYZMW-UHFFFAOYSA-N 409.515 2.335 0 40 HEAB CNC(=O)c1cccc(NC(=O)NC[C@H](O)COc2cccc(C(F)(F)F)c2)n1 83882352 HGICEZOQXHTJDN-LBPRGKRZSA-N 412.368 2.021 0 40 HEAB COc1ccc(S(=O)(=O)NCCNc2cc(-n3cccc3)ncn2)cc1Cl 90607846 MVBIOAIDLHUSQY-UHFFFAOYSA-N 407.883 2.320 0 40 HEAB COc1ccc(-c2nnc(Cn3nnn(-c4ccccc4Cl)c3=O)o2)cc1OC 96136949 JLXDZVAYBVHZFT-UHFFFAOYSA-N 414.809 2.198 0 40 HEAB CN(C)[C@@H](CNc1c(N2CCN(Cc3ccccc3)CC2)c(=O)c1=O)c1ccccc1 101699594 VPJLMECDYGWJCZ-NRFANRHFSA-N 418.541 2.320 0 40 HEAB Cn1/c(=N\C(=O)c2sccc2S(=O)(=O)N2CCOCC2)sc2ccccc21 104888015 NZUPTPJCFOKXRH-ISLYRVAYSA-N 423.541 2.063 0 40 HEAB CCOC(=O)[C@]1(N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2 218179527 VVWRGOMRMBBQDZ-JENIJYKNSA-N 423.874 2.269 0 40 HEAB COc1ccc(-c2noc(CNC(=O)c3cccc(N(C)S(C)(=O)=O)c3)n2)cc1 222424169 ZPWPIGIGOQACEI-UHFFFAOYSA-N 416.459 2.071 0 40 HEAB COC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(NC(C)=O)cc1 224893274 SFXICAIFEHHQFI-UHFFFAOYSA-N 422.459 2.031 0 40 HEAB O=C(c1c[nH]nc1C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)N1CCCC1 257205774 BAMUBZJJTHXNNR-UHFFFAOYSA-N 424.473 2.492 0 40 HEAB COCCOc1cc(CN2CC[C@](O)(CN3CCC(F)(F)CC3)C2)ccc1OC 257210628 BVNABARWBSWBMJ-FQEVSTJZSA-N 414.493 2.388 0 40 HEAB CCOC(=O)C1=C(COCCN)[N]C(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl 504096528 UTNXXPCVBJPFJF-QGZVFWFLSA-N 407.874 2.281 0 40 HEAB CC(C)NC(=O)c1cnn2c1C[C@@H](CNC(=O)COc1ccc(F)cc1F)CC2 555872630 NRPCODFQHFQCKW-ZDUSSCGKSA-N 406.433 2.057 0 40 HEAB C[C@@H](CN(C(=O)CCc1ccn(C)n1)c1ccccc1)NC(=O)CCc1ccn(C)n1 564311523 AIHRTBBRRCILEV-SFHVURJKSA-N 422.533 2.257 0 40 HEAB COC(=O)[C@]1(C)C[C@@H](N(C)Cc2ccccc2)CCN1C(=O)c1cccn(C)c1=O 585113248 TWLBDFAUOIGKCB-MBSDFSHPSA-N 411.502 2.054 0 40 HEAB O=C(c1ccc2c(c1)Cc1cccc(c1)CNCCOCCO2)N1CCC[C@H](O)C1 643584512 PECGZLJFLWPJNY-QFIPXVFZSA-N 410.514 2.373 0 40 HEAB COCCn1cc(N2C[C@H](C(=O)Nc3ccc(-n4cnc(C)c4C)cc3)CC2=O)cn1 1583985035 NUFMMLUZGOHRNL-QGZVFWFLSA-N 422.489 2.324 0 40 HEAB Cc1cc2n(n1)C1(CCN(S(=O)(=O)C(C)C)CC1)CC(=O)N2Cc1ccncc1 1772596111 FDGYJPAKJRCLPR-UHFFFAOYSA-N 417.535 2.053 0 40 HEAB O=C(NC1CC2(CCN(Cc3ccc(F)cc3F)CC2)C1)[C@@H]1CCCS1(=O)=O 2056225973 GTNZEKHQOZGTKS-SFHVURJKSA-N 412.502 2.403 0 40 HEAB CNC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2o1 7807375 DHINYMYFEFPANI-UHFFFAOYSA-N 407.473 2.475 0 40 HEAB C[C@H](NC(=O)C1CCN(C(=O)c2cccs2)CC1)c1ccc(S(N)(=O)=O)cc1 8193762 AQVOTCNNTOHWMF-ZDUSSCGKSA-N 421.544 2.125 0 40 HEAB COc1cc2c(c3oc(=O)c(CC(=O)N[C@@H](C)C(=O)O)c(C)c13)CCC(C)(C)O2 8765191 MWLZBPRTRQGZCY-NSHDSACASA-N 403.431 2.345 0 40 HEAB biogenic Cn1c(CNC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(=O)n(C)c1=O 9481732 GMXWJIBLCPAYCY-UHFFFAOYSA-N 400.438 2.229 0 40 HEAB COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@H](c2cccc(F)c2)n2nnnc2N1 10232294 VXPZIPSQCNVDDT-KRWDZBQOSA-N 409.377 2.146 0 40 HEAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1 11904907 UZMJUVHKLWCQSI-HNNXBMFYSA-N 422.528 2.210 0 40 HEAB COCCc1ncc(CN2CCC3(CC2)CN(C(C)=O)Cc2ccccc2O3)cn1 12365526 YHBMXHWAPFVNTL-UHFFFAOYSA-N 410.518 2.441 0 40 HEAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nnc(C3CC3)o2)C1=O 12907476 FUHQAXMKMAFNGR-LJQANCHMSA-N 415.475 2.014 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NC3(C(=O)O)CCCCC3)cc2)C[C@H](C)O1 12979770 CJVPGVFMFOHRFC-GJZGRUSLSA-N 424.519 2.002 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(C(=O)N(C)Cc2ccc3c(c2)OCO3)n(C)c1 14701362 PLJXNACXFPRVDX-UHFFFAOYSA-N 407.492 2.057 0 40 HEAB O=C(c1cccnc1)N1CCc2c(nc([C@H]3CCCCN3C(=O)C3CCC3)[nH]c2=O)C1 19337742 ZTXJSJBEGXAUEK-LJQANCHMSA-N 421.501 2.217 0 40 HEAB CCc1ccccc1Nc1noc2c1CN(C(=O)CC[C@@]1(C)NC(=O)NC1=O)CC2 19523048 MXQKIVZUDRNDPL-OAQYLSRUSA-N 411.462 2.244 0 40 HEAB CCOc1ccc(S(=O)(=O)CCC(=O)N2CCCN(c3ccccn3)CC2)cc1 19533616 MGLPWWLBSQTTEJ-UHFFFAOYSA-N 417.531 2.383 0 40 HEAB CC(=O)N1CCc2c(nc([C@@H]3CCN(C(=O)c4oc5ccccc5c4C)C3)[nH]c2=O)C1 19566012 SOTZKNDNDCBFHH-OAHLLOKOSA-N 420.469 2.359 0 40 HEAB CCCC(=O)N1CCC[C@@H](N2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)C1 19699393 RPVNQTLOXDWJGS-LJQANCHMSA-N 412.534 2.364 0 40 HEAB Cc1nn(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2nc(C(C)C)cs2)C1 19716411 LTGLVONDCAELFN-CYBMUJFWSA-N 411.553 2.348 0 40 HEAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3nn(C)cc32)c(C)c1 21713975 BHZPYKAPCGMOAY-UHFFFAOYSA-N 417.469 2.201 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)Cn1ccn(-c2ccccc2C)c(=O)c1=O 22725779 WIFXAEYAQMRASD-UHFFFAOYSA-N 407.426 2.123 0 40 HEAB C[C@H](NC(=O)CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1)c1ccc(F)cc1 22935038 CGMFGKXGORQFHB-INIZCTEOSA-N 416.472 2.398 0 40 HEAB CN(Cc1cnn(C)c1)C(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 24478437 ZYTZVNIXPBUNGP-UHFFFAOYSA-N 409.471 2.253 0 40 HEAB C[C@H]1CN(S(=O)(=O)CCNC(=O)c2cccc3c4c([nH]c23)CCCC4)C[C@@H](C)O1 29186407 FBQIBPQJFISUQG-GASCZTMLSA-N 419.547 2.216 0 40 HEAB Cc1ccccc1C(=O)NCCC(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1 30535039 IWGHFYRPGBIKNX-UHFFFAOYSA-N 407.514 2.394 0 40 HEAB CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]21C 36372368 ALEXXDVDDISNDU-YUSFRPNYSA-N 404.503 2.352 0 40 HEAB CN(C1CCCCC1)S(=O)(=O)N1CCCc2c(NS(C)(=O)=O)cccc21 40135461 WTGWWRSJWCXWIZ-UHFFFAOYSA-N 401.554 2.320 0 40 HEAB CCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)N1CCC[C@H](c2nncn2C)C1 69597044 DPRLBXKTHONVIX-WMZOPIPTSA-N 416.501 2.328 0 40 HEAB CC[C@H]1CN(C(=O)Cc2c(C)nc3nc(SC)nn3c2C)[C@@H](CC)CN1C(C)=O 72309238 LFLQDFMPCINZGB-HOTGVXAUSA-N 418.567 2.253 0 40 HEAB COc1ccccc1CC(=O)N1CCN(Cc2cnnn2-c2ccccc2F)CC1 90590502 CFRXWJKKVPFVCL-UHFFFAOYSA-N 409.465 2.302 0 40 HEAB COCCn1cnc2ccc(NC(=O)Cc3ccc4c(c3)OCCCO4)cc2c1=O 95473106 DUAHBIBZKNIAAB-UHFFFAOYSA-N 409.442 2.385 0 40 HEAB CC(C)Cn1c(CNC(=O)CCN2C(=O)c3cccnc3C2=O)nc2ccccc21 96223583 YAFOKVYRDXUBTP-UHFFFAOYSA-N 405.458 2.390 0 40 HEAB COC(=O)c1nc(NC(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)sc1C(C)C 96343773 YCLSQBBPWVGIMG-GFCCVEGCSA-N 416.459 2.132 0 40 HEAB CC1CCN(CCCNC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)CC1 222812641 FKCOSLQHYYYWDV-QGZVFWFLSA-N 411.568 2.088 0 40 HEAB O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCCCO 223379523 SHEVRFYNIAVNAD-UHFFFAOYSA-N 402.516 2.259 0 40 HEAB C[C@H](C(=O)NCCc1ccc(F)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224112870 YNNLXMJKEXAMOO-CQSZACIVSA-N 422.478 2.110 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)[C@H]2CCCCO2)CC1 257324515 WPAUOKQCNYRYJS-YYTDSSBASA-N 402.535 2.392 0 40 HEAB CCOCCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OCC)c(C)c2)C1 408561857 WDBRFDFGJCTECH-QGZVFWFLSA-N 412.552 2.337 0 40 HEAB C[C@@H](NC(=O)c1cccc(C(=O)N[C@H](C)C2=CCN(C)CC2)c1)C1=CCN(C)CC1 512142168 HPTOQRYVSFLGJA-QZTJIDSGSA-N 410.562 2.447 0 40 HEAB O=C1COc2ncc(C(=O)N3CCC[C@H](NC(=O)c4cc5ccccc5o4)C3)cc2N1 539975082 YAYOAMUPAMPXIL-HNNXBMFYSA-N 420.425 2.193 0 40 HEAB Cc1noc(CC(=O)N2CCO[C@@H](c3ncn4cc(-c5ccncc5)ccc34)C2)n1 585113148 OSWZSJVLDDHVTL-GOSISDBHSA-N 404.430 2.230 0 40 HEAB O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2nc(-c3cccnc3)ccc2=O)C1 585604873 LDTHZAWBXLKTGJ-UHFFFAOYSA-N 415.375 2.491 0 40 HEAB OC[C@H]1[C@H](O)C[C@@H](NCc2cccnc2)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 604382220 LJCNSMYJMFKABA-UGESXGAOSA-N 408.477 2.368 0 40 HEAB biogenic,in-vitro CC(C)CN1[C@@H]2CN(C(=O)Nc3cccc(Cl)c3)C[C@@H]2OCCS1(=O)=O 1534645887 POMNLJZGOGUFCX-CVEARBPZSA-N 401.916 2.243 0 40 HEAB Cc1nnc2ccc(N3C[C@@H]4CN(C(=O)CSCc5ccccc5)C[C@H]4C3)nn12 1888903846 ZLEXDWUYSBNMEL-QZTJIDSGSA-N 408.531 2.261 0 40 HEAB COc1ccc(CN2CCN(c3cc(N4CCOCC4)nc(C)n3)CC2)cc1F 1889133913 QKRZSJWTTMYGAN-UHFFFAOYSA-N 401.486 2.092 0 40 HEAB Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCCC3)c(=O)[nH]c2c1C 889751 XNYAVFVIOUSCIH-PXNSSMCTSA-N 408.506 2.496 0 40 HEAB CCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccc(OC)c(OC)c3)n12 4250184 DDFZAHXHRPQZAR-UHFFFAOYSA-N 403.464 2.118 0 40 HEAB CCCNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1c(C)cc(C)cc1C 4554172 NYFVZVTXTDAONF-SFHVURJKSA-N 423.579 2.188 0 40 HEAB COc1cc2c(cc1/C=C1/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C1=O)OCO2 4704808 ACQOJFYVXRPBOJ-VIZOYTHASA-N 409.398 2.264 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCCc1ccccc1 6285165 FNNIMKPAXPZMGH-UHFFFAOYSA-N 402.516 2.379 0 40 HEAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)NC1CCCC1 6461639 MOGZCQCLHLJDHY-HNNXBMFYSA-N 408.520 2.465 0 40 HEAB COc1ccccc1[C@@H](CNC(=O)Cn1cnc2ccccc2c1=O)N1CCCC1 8272217 HLMXMAJSIWXDOP-HXUWFJFHSA-N 406.486 2.358 0 40 HEAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)c1cccc(N2CCCC2=O)c1 9609994 HEBGTNDLFQZNQM-QHCPKHFHSA-N 419.437 2.226 0 40 HEAB CCn1c(Cn2nnc(-c3ccsc3)n2)nc2cc(S(=O)(=O)N(C)C)ccc21 9610153 YYEFQMGXXMLYRI-UHFFFAOYSA-N 417.520 2.070 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@H](c2ccccc2OC)n2nnnc2N1 10232040 HVPDJVBZXFLLFL-KRWDZBQOSA-N 409.377 2.146 0 40 HEAB O=S(=O)(Nc1cccc(N2CCCCS2(=O)=O)c1)c1ccc2c(c1)OCCO2 11906560 RLKAHNJAFGYUCP-UHFFFAOYSA-N 424.500 2.189 0 40 HEAB O=S(=O)(c1ccc(-c2nnc(S)n2-c2ccc(F)cc2)cc1)N1CCOCC1 13534609 ANMBWYMOKKDSRL-UHFFFAOYSA-N 420.491 2.383 0 40 HEAB COc1cc(CNC(=O)CN(C)CC(=O)NC(C)C)ccc1OCc1ccccc1 15520056 OVFCUPWZUNKEBT-UHFFFAOYSA-N 413.518 2.347 0 40 HEAB O=C(C[C@H]1CSc2nc3c(c(=O)n21)CCC3)N1CCN(c2ccccc2F)CC1 17177852 KLEPQLVTYKDEDM-AWEZNQCLSA-N 414.506 2.257 0 40 HEAB CCn1ncc(S(=O)(=O)N2CCC[C@@]3(C2)OCCc2cnc(C(C)C)nc23)c1C 19524011 GPARKXYBEBRMFT-FQEVSTJZSA-N 419.551 2.378 0 40 HEAB CC(=O)NCC(=O)N1CC[C@@H](c2nc(C)c3c(n2)N(Cc2ccccc2)CCC3)C1 19707595 LXUNCXNIHIVLAT-LJQANCHMSA-N 407.518 2.190 0 40 HEAB CN(CC(=O)N1CCCc2ccccc21)Cc1cc(N(C)C)nc([C@H]2CCCN2)n1 19760145 ZJJCXQHMQSCQHJ-LJQANCHMSA-N 408.550 2.378 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)NCCc2csc(-c3ccccn3)n2)cc1 19942309 IVTSXVZGBPFTAL-UHFFFAOYSA-N 416.528 2.428 0 40 HEAB CCN1CCN([C@H](CC(C)C)c2nnnn2CS(=O)(=O)c2ccc(C)cc2)CC1 20142084 CABBDNKAFQFOHX-LJQANCHMSA-N 420.583 2.138 0 40 HEAB CC(C)[C@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 20517992 BBJAVEZXMFGKFY-PABYOWBDSA-N 407.445 2.402 0 40 HEAB CC(=O)c1cc2c(cc1NC(=O)c1cccc(N3CCCS3(=O)=O)c1)OCO2 21305544 YSUJIHJSOKWABS-UHFFFAOYSA-N 402.428 2.410 0 40 HEAB CC1CCC2(CC1)NC(=O)N(CC(=O)O[C@H](C)C(=O)Nc1ccc(F)cc1F)C2=O 23654350 ZXHKSCMXBCOARE-MQRPBKCYSA-N 423.416 2.336 0 40 HEAB Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCC[C@H]4C(N)=O)c12)OC(C)(C)CC3 32123935 KHUYPIZXNXLRJN-AWEZNQCLSA-N 414.458 2.060 0 40 HEAB biogenic O=C(c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)N1CCC(O)CC1 32732171 XMMVPUQBNKZWHQ-UHFFFAOYSA-N 400.500 2.425 0 40 HEAB COc1ccc(Br)cc1CN(C)S(=O)(=O)N1C[C@H](C)O[C@H](C)C1 32895538 PYTOQCZFDXVBOD-TXEJJXNPSA-N 407.330 2.244 0 40 HEAB O=C(CC[C@@H]1NC(=O)NC1=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 36394200 JVTNRPDGTOKSSG-IBGZPJMESA-N 417.469 2.203 0 40 HEAB Cc1nc(CN2CCN(C(=O)Nc3ccccc3OC[C@H]3CCCCO3)CC2)n[nH]1 95467076 WMJFIQGSNSILOX-QGZVFWFLSA-N 414.510 2.411 0 40 HEAB C[C@@H]1CCCN(c2ncc3c(n2)[C@H]2CN(Cc4cccnc4)C[C@H]2S(=O)(=O)C3)C1 96251972 LUQFGGFGZDZNLC-AYOQOUSVSA-N 413.547 2.004 0 40 HEAB CCCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102084240 SXDAVWHCZUUBKB-VFCLNGDNSA-N 408.454 2.245 0 40 HEAB COC(=O)c1cc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1C 223869038 FQODAMIOXJKSDX-UHFFFAOYSA-N 415.471 2.380 0 40 HEAB CCS(=O)(=O)N(CC(=O)Nc1cccc(COC)c1)c1ccc2c(c1)OCCO2 224163438 QFBJWOOOYHYCHM-UHFFFAOYSA-N 420.487 2.399 0 40 HEAB CCOC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc2c(c1)OCCO2 224829671 VNQXLBBRCSMJHK-UHFFFAOYSA-N 407.444 2.225 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCOCc1ccccc1)Cc1ccccc1Cl 225145904 OSBSLCWPWDJZQW-UHFFFAOYSA-N 410.923 2.435 0 40 HEAB O[C@@]1(CN2CCC(F)(F)CC2)CCN(Cc2cccc(CN3CCOCC3)c2)C1 257233169 GOCLGIKTDXZOJM-OAQYLSRUSA-N 409.521 2.187 0 40 HEAB CN(C)C(=O)c1cnn2c([C@@H]3CCCN3C(=O)c3ccc4[nH]cnc4c3)ccnc12 257242139 IBGJQCQGXHHPDP-KRWDZBQOSA-N 403.446 2.285 0 40 HEAB Cc1cnc(CNC(=O)c2nc([C@@H]3CCCN3c3ncccn3)n3ccccc23)cn1 306135336 ONXJGQPDXXRMFI-SFHVURJKSA-N 414.473 2.494 0 40 HEAB O=C(NCc1ccc(F)cc1F)[C@@H]1C[C@]2(CO1)CN(Cc1nccs1)CCO2 2056226270 OFKKEOSNOKWZBC-QFBILLFUSA-N 409.458 2.098 0 40 HEAB Cn1c(=O)c2c3c(sc2n2c(SCC(N)=O)nnc12)C[C@H](C(C)(C)C)CC3 985808 YTSHXJRXICEGKH-SECBINFHSA-N 405.549 2.371 0 40 HEAB O=C(Nc1nc2ncn(CCOC(=O)c3ccccc3)c2c(=O)[nH]1)c1ccccc1 1625210 USPKQGSSAICBHS-UHFFFAOYSA-N 403.398 2.229 0 40 HEAB CCCc1nc2oc3c(N(CCO)CCO)ncnc3c2c2c1COC(C)(C)C2 2358643 ABBRBHIZTJUICL-UHFFFAOYSA-N 400.479 2.366 0 40 HEAB CC[C@H](C)C(=O)O[C@H]1CC=CC2=C[C@H](O)[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 4134474 HIZIJHNJVQOXLO-VDKZLKBHSA-N 424.534 2.440 0 40 HEAB in-vitro O=C(CSc1nc2ccccc2n1CC(=O)N1CCOCC1)N1CCCCCC1 4859243 OCRRXRXFIVZRLZ-UHFFFAOYSA-N 416.547 2.390 0 40 HEAB COc1cccc(C(=O)NC2CCN(CC(=O)NCc3ccccc3OC)CC2)c1 4910033 SLXMRJQZXMLCCQ-UHFFFAOYSA-N 411.502 2.214 0 40 HEAB Cc1nn2c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)o3)nnc2c2ccccc12 5265723 CXSSVSDNHGXPLR-CYBMUJFWSA-N 413.459 2.303 0 40 HEAB O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cncc(Br)c1 6916433 DGVMKIBVWBFDNF-UHFFFAOYSA-N 404.264 2.350 0 40 HEAB CCCCNS(=O)(=O)c1ccc(OCC(=O)NC[C@@H]2CCCO2)c(Cl)c1 7604504 WVQWCZIMXQEMRD-ZDUSSCGKSA-N 404.916 2.092 0 40 HEAB Cc1cccc(NC(=O)Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)c1C 9001310 WOMPIFFUEAGOMR-UHFFFAOYSA-N 415.453 2.257 0 40 HEAB CC(C)N1C(=O)[C@@](CC(=O)N2CCOCC2)(NC(=O)c2ccccc2)c2ccccc21 9303107 MHFHYNJEZQBJJU-DEOSSOPVSA-N 421.497 2.316 0 40 HEAB Cc1noc(C)c1COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 9592028 YWUPAVNXHFLFER-UHFFFAOYSA-N 407.492 2.499 0 40 HEAB Cn1c(SCC(=O)Nc2nnc(C(F)(F)F)s2)nnc1-c1ccncc1 10477549 XYLGFHHVAQEICP-UHFFFAOYSA-N 401.399 2.478 0 40 HEAB Cc1ccc2c(CC(=O)N(CCN(C)C)[C@@H]3CCS(=O)(=O)C3)c(C)[nH]c2c1C 12360883 VCQYNRSZGUQGKU-QGZVFWFLSA-N 405.564 2.213 0 40 HEAB O=C(NCC(=O)N1CCN(C(=O)C2CC2)CC1)c1ccc(Oc2ccccc2)cc1 12898725 WJIFSNMAVLNLOA-UHFFFAOYSA-N 407.470 2.290 0 40 HEAB CCc1noc(C)c1C(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 12918451 RARGDZQACOAABJ-CYBMUJFWSA-N 423.491 2.416 0 40 HEAB COCCCNC(=O)c1ccccc1NC(=O)COc1cc(OC)cc(OC)c1 13684061 BVOYXPYHNKEDTA-UHFFFAOYSA-N 402.447 2.488 0 40 HEAB C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCC(C(=O)Nc2ccccc2O)CC1 15044708 OTEGYNGFDHWSED-HNNXBMFYSA-N 422.485 2.417 0 40 HEAB O=C(CN(C(=O)c1csnn1)c1cccc(F)c1)NCc1ccc2c(c1)OCO2 15936161 KVALBXFAZBUEOV-UHFFFAOYSA-N 414.418 2.369 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCC(N)=O)c2ccc(F)cc2)cc1 16471128 UVZRBNMWXNIQDA-UHFFFAOYSA-N 421.494 2.378 0 40 HEAB O=C(c1cc(C(F)(F)F)[nH]n1)N1CC[C@H](c2nc(-c3ccncc3)cc(=O)[nH]2)C1 19405560 YBKNKFNRZHDIPD-NSHDSACASA-N 404.352 2.204 0 40 HEAB COc1cc(CN2CCC[C@@H](c3nnsc3S(C)(=O)=O)C2)cc2c1OCO2 19549955 RHJYEWGDWFNXRE-GFCCVEGCSA-N 411.505 2.059 0 40 HEAB Cc1nn(-c2cccc(C(=O)NCCS(=O)(=O)N3CCCC[C@@H]3C)c2)c(O)c1C 19557355 XTHSWFYVLGVWFM-AWEZNQCLSA-N 420.535 2.129 0 40 HEAB O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)c1ccc(N2CCOCC2)cc1 19660146 VILMKZAMJPHDHJ-UHFFFAOYSA-N 401.488 2.315 0 40 HEAB Cc1noc(CCC(=O)N[C@H]2CCc3ccc(S(=O)(=O)NC4CCCC4)cc32)n1 19749563 PUMXOBWWDSNDOB-SFHVURJKSA-N 418.519 2.335 0 40 HEAB Cn1cc(C(=O)NCc2ccccn2)c(CC2CCN(C(=O)c3cccnc3)CC2)n1 19759031 MOUAOLBIOAPUGH-UHFFFAOYSA-N 418.501 2.235 0 40 HEAB Cc1ncc(C(=O)NCc2ccc(F)cc2)c([C@@H]2CCCCN2CC(=O)N(C)C)n1 19766956 QNPYXJOULJRIMR-IBGZPJMESA-N 413.497 2.469 0 40 HEAB Cn1c(=O)c2nc(Br)n(Cc3cccc(C(F)(F)F)c3)c2n(C)c1=O 21996170 AZGJMAKLFAZLGJ-UHFFFAOYSA-N 417.185 2.263 0 40 HEAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)Oc2ccc(Cl)cc21 22528852 MFBWVVCFDNWCRZ-KRWDZBQOSA-N 424.862 2.277 0 40 HEAB NC(=O)CSCCC(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 23073981 LPLAQERGBPHDOJ-UHFFFAOYSA-N 404.561 2.063 0 40 HEAB Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)N4CCCC4)CC3)coc2c1C 30206779 AKQMDOKSAWWNHU-UHFFFAOYSA-N 405.520 2.077 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)N3CCN(c4cccc(OC)c4)CC3)CC2=O)cc1 30843788 NQJJSRITFYSZMA-KRWDZBQOSA-N 409.486 2.406 0 40 HEAB Cc1cc2cc(NS(=O)(=O)c3ccc4c(c3)N(CC(=O)O)C(=O)CO4)ccc2[nH]1 31721839 HCHRPTCTVKKDCC-UHFFFAOYSA-N 415.427 2.087 0 40 HEAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccccn1 32124080 SBNUYFPHGYZBSJ-AZUAARDMSA-N 405.458 2.246 0 40 HEAB biogenic COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1 35833100 TVUZUPRVECIGSD-UHFFFAOYSA-N 424.457 2.252 0 40 HEAB CCOc1ccc(CN2CCN(S(=O)(=O)c3cnn(C(F)F)c3)CC2)cc1 36614841 UTSYUIZTHNCYKA-UHFFFAOYSA-N 400.451 2.183 0 40 HEAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)cc1OC 38756930 MDKPFYRRCFELTI-CYBMUJFWSA-N 410.467 2.486 0 40 HEAB COC(=O)c1cc(NC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)c(F)cc1F 40051104 VFNFXMHYQBSMAP-UHFFFAOYSA-N 409.389 2.335 0 40 HEAB O=c1c2c(-c3ccccc3Cl)n3ncnc3nc2ccn1CCCN1CCOCC1 40398063 SXIAQRFBQNQYHT-UHFFFAOYSA-N 424.892 2.482 0 40 HEAB O=C(NCc1cccnc1Oc1cccc(F)c1)c1cnc2nc(O)[nH]c(=O)c2c1 48288063 DLNPUWXROGYNER-UHFFFAOYSA-N 407.361 2.280 0 40 HEAB Cc1ccc(C(=O)NCC(=O)NC2CCN(C(=O)NC3CCCCC3)CC2)s1 58014958 NOYKZPAMQWZRLK-UHFFFAOYSA-N 406.552 2.409 0 40 HEAB COc1ccc(N2C(=O)CN(Cc3ccccc3Cl)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 63389704 UXLSSUGZOPDOBR-RTBURBONSA-N 420.918 2.363 0 40 HEAB COc1ccc(NC(C)=O)cc1NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O 72325852 CAHCSKYSFVWEFV-MRXNPFEDSA-N 410.430 2.123 0 40 HEAB biogenic COc1ccccc1-c1nccnc1[C@@H]1CCCN(S(=O)(=O)c2cn(C)cn2)C1 72359148 UNASPXNBXJBAIB-OAHLLOKOSA-N 413.503 2.454 0 40 HEAB Cn1cc(-c2nc([C@@H]3COCCN3C(=O)Cc3ccc4c(c3)CCCC4)no2)cn1 96001765 HKDNCVQSKHTAMQ-IBGZPJMESA-N 407.474 2.492 0 40 HEAB CN(CCNC(=O)c1ccc(CS(=O)(=O)N2CCCC2)cc1)c1ccccc1 219965995 RKLWSZFTTVFHSQ-UHFFFAOYSA-N 401.532 2.478 0 40 HEAB CC1CCN(CCCNC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)CC1 222786458 WHCUZHZTMZFQGZ-UHFFFAOYSA-N 415.987 2.340 0 40 HEAB CCCSc1nnc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)s1 223205881 VHJZMGUDVXPEQE-GFCCVEGCSA-N 414.534 2.206 0 40 HEAB COc1cc(CNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)ccc1OC(C)C 223708157 UFYYCGQAMUXRIF-UHFFFAOYSA-N 413.517 2.364 0 40 HEAB CCSc1nnc(NC(=O)[C@H](C)N(c2cccc(OC)c2)S(C)(=O)=O)s1 224970650 XSOUPPMBRVEVCB-JTQLQIEISA-N 416.550 2.452 0 40 HEAB Cn1c(=O)oc2cc(NC(=O)CN3C[C@H]4CCC[C@H](Cc5cncnc5)[C@H]4C3)ccc21 257274747 NMLILIYYJASXAK-ZHALLVOQSA-N 421.501 2.451 0 40 HEAB CCn1cc(CN2C[C@@H]3Cc4nnc(C(=O)Nc5ccc(OC)cc5)n4C[C@H]3C2)cn1 306141000 VIOAYHMBZPQWRT-DLBZAZTESA-N 421.505 2.060 0 40 HEAB COC(=O)C(=Cc1ccc(OS(=O)(=O)c2ccccc2)c(OC)c1)C(=O)OC 409070466 YBBKITNXGWFPKX-UHFFFAOYSA-N 406.412 2.192 0 40 HEAB COc1ccc(S(=O)(=O)N2CC(Cn3cc(Br)cn3)C2)cc1C 1889214610 DMJRIPSLFHMMSF-UHFFFAOYSA-N 400.298 2.283 0 40 HEAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cc1OC 815560 HSJKDVSRPZVFCZ-INIZCTEOSA-N 420.487 2.413 0 40 HEAB COc1ccc(CN(C(=O)CCC(=O)O)[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1 2248467 XCEPVOTXDQAVTA-GOSISDBHSA-N 410.426 2.221 0 40 HEAB CCOC(=O)NC(Nc1ccc(S(N)(=O)=O)cc1)(C(F)(F)F)C(F)(F)F 2275196 QKEOHIUEZWPVAX-UHFFFAOYSA-N 409.308 2.313 0 40 HEAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1 2720212 USYGPYFTCUUFFE-AWEZNQCLSA-N 408.480 2.422 0 40 HEAB O=C(NC(=S)NC1CCC(NC(=S)NC(=O)c2ccco2)CC1)c1ccco1 3226055 RWEICEICRRPLNO-UHFFFAOYSA-N 420.516 2.093 0 40 HEAB CCOC(=O)C(=O)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F 4009326 OEQSINWRISOABZ-ZDUSSCGKSA-N 409.158 2.200 0 40 HEAB Cc1ccc(-c2nc(SCCN3CCCC3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 4341330 ZKICVTXAQRJATN-UHFFFAOYSA-N 411.531 2.191 0 40 HEAB O=S(=O)(c1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1 4375111 NHXUTKNKEMBESL-UHFFFAOYSA-N 420.498 2.302 0 40 HEAB Cc1ccc(CNC(=O)CN2N=N[C@H]3C(=O)N(c4cc(C)cc(C)c4)C(=O)[C@@H]32)cc1 4852081 ZAEVOYHFMFTLEO-WOJBJXKFSA-N 405.458 2.221 0 40 HEAB CCOCCCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(OC)cc1)CSC2 4941664 GILPTOHEDCAIJS-UHFFFAOYSA-N 404.492 2.109 0 40 HEAB O=C(COC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23)c1ccc(OC(=O)C(F)(F)F)cc1 7939486 RFLQIELMIPHKGB-RJYVHDGYSA-N 412.316 2.078 0 40 HEAB CC(=O)Nc1ccc(C(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)c(F)c1 8777764 RORCHAMZGPJIEZ-UHFFFAOYSA-N 412.373 2.196 0 40 HEAB CCN1C(=O)C(=O)N(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)C1=O 8942437 YYTXUODWDCUSFG-LBPRGKRZSA-N 416.484 2.298 0 40 HEAB O=C(CNC(=O)C(=O)NCc1ccccc1)N[C@H](c1ccccc1)c1cccs1 9495953 PBAIJNGWAHPBAV-HXUWFJFHSA-N 407.495 2.386 0 40 HEAB CC(=O)c1cccc(NC(=O)c2cn(C)c3c(=O)n(-c4ccccc4)c(=O)[nH]c23)c1 9659575 ZKZWFQBQOOUWDY-UHFFFAOYSA-N 402.410 2.472 0 40 HEAB COc1ccc(NC(=O)c2cn(C)c3c(=O)n(-c4ccccc4)c(=O)[nH]c23)c(OC)c1 9659594 FNRBNXDWVAAXST-UHFFFAOYSA-N 420.425 2.287 0 40 HEAB CCOc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]32)cc1 9835869 LNARJVUSSGFAFN-OALUTQOASA-N 423.429 2.026 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCOCC1)c1cccc(C)c1 10301105 CVBCAMPOKXJSGF-UHFFFAOYSA-N 418.515 2.366 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3[nH]c(C)nc3c2)cc1 10656942 KLUSKXLVDKOWEF-UHFFFAOYSA-N 415.475 2.089 0 40 HEAB Cc1ccc2c(c1)C(=O)NC[C@]1(CCC(=O)N([C@@H](C)C(=O)NC3CCCC3)CC1)O2 12086650 LSYDOLSQNMOPPH-QMHKHESXSA-N 413.518 2.316 0 40 HEAB C[C@@H]1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)C1 12374158 CYJLNUZCCZETOS-CYBMUJFWSA-N 401.898 2.372 0 40 HEAB COc1ccc(C(=O)O[C@H](C)C(=O)NC2CC2)cc1S(=O)(=O)N1CCCCCC1 12984321 XWXOWLKGADGPLP-CQSZACIVSA-N 424.519 2.084 0 40 HEAB O=C(NC[C@H]1COc2ccccc2O1)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 16044243 KRWHAXWZARLQDS-WMZOPIPTSA-N 416.499 2.186 0 40 HEAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1cc(Br)ccc1O 16499022 IHYRLUZRTADUOX-UHFFFAOYSA-N 413.293 2.134 0 40 HEAB Cc1cc(-c2cnc(C)nc2CCNC(=O)CCn2c(=O)oc3ccccc32)on1 19123339 PRRKFEDSLBGRSJ-UHFFFAOYSA-N 407.430 2.405 0 40 HEAB O=C(CCCS(=O)(=O)c1ccccc1)N1CCC[C@@H](c2n[nH]c3nccnc23)C1 19373586 JJAPPCHTLKSXCR-OAHLLOKOSA-N 413.503 2.313 0 40 HEAB CC1(C)Cc2nc(-c3cnccn3)ncc2[C@@H](NC(=O)[C@H]2CC(=O)N(C3CC3)C2)C1 19461584 ZMSWREPXWBIWPL-GUYCJALGSA-N 406.490 2.074 0 40 HEAB COc1ccc(-c2nc([C@H]3CCCN(C(=O)COC(C)C)C3)[nH]c2C(N)=O)cc1 19698977 IEJVIHSLSDDLRU-HNNXBMFYSA-N 400.479 2.315 0 40 HEAB COc1cccc(CNC(=O)COc2cc(C)nc(N3CCCCC3)n2)c1OC 21360391 RXXAZQXRUIYKIG-UHFFFAOYSA-N 400.479 2.488 0 40 HEAB O=S(=O)(NCc1ccccc1CN1CCOCC1)c1ccc2c(c1)OCCCO2 23844902 IFCNUWLUGKTCDZ-UHFFFAOYSA-N 418.515 2.159 0 40 HEAB CN1CCN(c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 23845669 VONLKZCIKASBPD-UHFFFAOYSA-N 403.504 2.401 0 40 HEAB CC(C)(C)OC(=O)Nc1ccc(CC(=O)N2CCC[C@@H](NS(C)(=O)=O)C2)cc1 29201206 WNYJMAFMHROJSB-MRXNPFEDSA-N 411.524 2.116 0 40 HEAB COc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1OC 30755298 QCTUWPOBTLHKRX-UHFFFAOYSA-N 411.455 2.094 0 40 HEAB O=C(CNS(=O)(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccc(F)c(F)c1 32780790 VBJHNYYCTFJELB-UHFFFAOYSA-N 409.414 2.009 0 40 HEAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)C1=O 33707708 RGIMSRMVBNIIOF-OQLLNIDSSA-N 411.370 2.240 0 40 HEAB O=C(NCCC(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1)c1ccncc1 40130640 GJVICCNAPBAHBS-UHFFFAOYSA-N 416.909 2.078 0 40 HEAB CCc1ncncc1C(=O)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 40141115 WAAUNCADUOMXSW-UHFFFAOYSA-N 416.547 2.483 0 40 HEAB Cc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cc(F)cc(F)c3)c2=O)cc1 40478066 QEYGKRUKIORCLK-UHFFFAOYSA-N 410.384 2.262 0 40 HEAB O=C(CCc1nc(-c2cccnc2)no1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 46899869 KVSNRRLGVQANLO-UHFFFAOYSA-N 421.457 2.137 0 40 HEAB CNC(=O)CS(=O)(=O)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 72302633 GIBGSTAQMWRRRT-UHFFFAOYSA-N 400.378 2.477 0 40 HEAB COc1ccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)c2ccc(=O)n(C)c2)cc1 72354909 LGYXCGCDYCPZEK-SFHVURJKSA-N 405.458 2.410 0 40 HEAB O=C(CN1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1)NC[C@@H]1CCCO1 77191084 GYNMXQQUSZFXGG-HNNXBMFYSA-N 410.396 2.450 0 40 HEAB CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCOc3ccccc32)c(C)c1 222790677 WKYIOGLVPKKCRD-UHFFFAOYSA-N 404.488 2.488 0 40 HEAB CN([C@@H](C(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1)S(C)(=O)=O 223334514 DLWVSXVDEVHXKW-HXUWFJFHSA-N 415.515 2.062 0 40 HEAB COc1cccc(OCCNC(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)c1 223621711 BUQPSKILKZVLKT-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)NCCSCc2ccc(C)cc2)s1 225329781 PUCHVXUAXICNFZ-UHFFFAOYSA-N 400.551 2.407 0 40 HEAB C[C@H](OC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)C(=O)N1c2ccccc2C[C@@H]1C 245267423 LQHYUYRBSDWLPK-CWLKWCNXSA-N 410.470 2.237 0 40 HEAB COc1cc([C@@H]2NC(=O)N[C@](O)(c3cccs3)[C@H]2C(=O)C(F)(F)F)ccc1O 252445539 YVLUXFJDSHWBQV-WWGRRREGSA-N 416.377 2.409 0 40 HEAB C[C@@H]1C[C@H]1C(=O)N1CCC[C@H]1c1nn(CCO)cc1-c1ccnc(N2CCCC2)n1 253591287 LLGHVNXKGAKKAO-MDZRGWNJSA-N 410.522 2.252 0 40 HEAB O=C(O)Cc1ccc(O[C@@H]2CN(CC(=O)Nc3ccc(Cl)cc3)C[C@H]2O)cc1 257334914 YHVOPQRFQDMYAM-QZTJIDSGSA-N 404.850 2.030 0 40 HEAB COCCCNC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1C 408531338 MUYVSAMFJZTDDK-UHFFFAOYSA-N 406.504 2.005 0 40 HEAB Cc1ccccc1CN(CC(=O)NCCCO)S(=O)(=O)c1ccc(Cl)cc1 409063254 JLGDGVUIJWUWDV-UHFFFAOYSA-N 410.923 2.338 0 40 HEAB COCCN1C(=O)CC2(CCN(C(=O)Nc3ccc(OC)cc3)CC2)n2nccc21 1772596210 WAMRJDLGXWHWAX-UHFFFAOYSA-N 413.478 2.298 0 40 HEAB COc1cc(CN(C)C[C@@]2(O)CCN(c3ccccn3)C2)ccc1OCCN(C)C 2037924059 UCVZTRBONIEEGV-QHCPKHFHSA-N 414.550 2.104 0 40 HEAB CC(C)NC(=O)N1C[C@H]2CC[C@@H](CNC(=O)CN(C)C(C)C)N2Cc2ccccc21 2055747061 BDVNIHROKQRTDB-VQTJNVASSA-N 415.582 2.414 0 40 HEAB O=C(NC1=NCCS1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 2653852 CPBZXAOGOISBKS-UHFFFAOYSA-N 401.513 2.266 0 40 HEAB CC[C@@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1 4930579 HULFHPZFAUAYTI-GOSISDBHSA-N 409.534 2.441 0 40 HEAB COc1ccc(CNC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)cc1 6531169 ILBYMVOGNNAUAG-HSZRJFAPSA-N 407.470 2.267 0 40 HEAB CCOC(=O)c1c(NC(=O)C(=O)NCc2ccncc2)sc2c1CC(C)(C)OC2 6671722 UNGFKSZJKWSTFJ-UHFFFAOYSA-N 417.487 2.426 0 40 HEAB O=C(c1ccc2nc(N3C(=O)CCC3=O)sc2c1)N1CCN(c2ccccn2)CC1 9944285 RDONBTVSRHSBBK-UHFFFAOYSA-N 421.482 2.307 0 40 HEAB COc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1 12071537 UEEPLFKQHGRWKO-UHFFFAOYSA-N 421.432 2.219 0 40 HEAB CN(C)C(=O)[C@H]1CN(CCOc2ccccc2)C[C@@]12CCc1ccccc1C(=O)N2 12125004 VKIIFJYWXBCSMZ-QPPBQGQZSA-N 407.514 2.200 0 40 HEAB COc1ccccc1Oc1c(C)oc2cc(OCC(=O)NCC(=O)O)ccc2c1=O 12296571 URRDOPVQKNJADY-UHFFFAOYSA-N 413.382 2.482 0 40 HEAB biogenic O=S1(=O)C[C@H](NCCC2=CCCCC2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1 13371430 IYUGOWPLQMYHBF-ROUUACIJSA-N 401.525 2.245 0 40 HEAB CCOC(=O)[C@@H]1[C@H](c2ccccc2OC(F)F)NC(=S)N[C@@]1(O)C(F)(F)F 14075037 AUVIOSSGWOQATF-BHDSKKPTSA-N 414.352 2.237 0 40 HEAB O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 15348441 CZLSNCIMMZQYCS-UHFFFAOYSA-N 402.472 2.497 0 40 HEAB COCCc1ncc(CN2C[C@@H](c3cccc(C)n3)[C@@]3(CCCCC(=O)N3)C2)cn1 19236391 LNFJDFRAURPMIF-WMZHIEFXSA-N 409.534 2.397 0 40 HEAB O=C(NCc1ccccc1)c1cccnc1[C@@H]1CCCCN1CC(=O)N1CCNC1=O 19699037 QJSVTPKSLPTVOA-IBGZPJMESA-N 421.501 2.090 0 40 HEAB Cc1cnc(C(=O)N[C@@H]2CCCN(C(=O)CCN3CCc4ccccc43)CC2)cn1 19749112 GGBCTYANBIJUSE-LJQANCHMSA-N 407.518 2.349 0 40 HEAB COC(=O)C1CCN([C@H](c2cccc(OC)c2)c2sc3ncnn3c2O)CC1 22609811 MXQBHSCXIBXDPH-OAHLLOKOSA-N 402.476 2.479 0 40 HEAB O=C(CCN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccccc1F 28878509 BQEVMEKCBCFAOD-FQEVSTJZSA-N 413.449 2.139 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3N=C2O)n1 32101872 LTSCUEPOWQSRRK-AWEZNQCLSA-N 416.459 2.368 0 40 HEAB CN(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccccc1 32822737 BTKUPFSDGAPVQK-SFHVURJKSA-N 401.532 2.340 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@H](NS(=O)(=O)/C=C/c2ccccc2)C(C)C)CC1 32998169 ZJUNRVURJMPMPY-LBKOFNPBSA-N 422.547 2.403 0 40 HEAB COc1ccc(S(=O)(=O)NCCCN2CCO[C@H](c3ccccc3)C2)cc1OC 36700217 PKDOPWZSKLZERR-NRFANRHFSA-N 420.531 2.446 0 40 HEAB Cc1nc(-c2c(Cl)cccc2Cl)sc1C(=O)NCC(=O)NCC(=O)O 40283322 YVWBLAKCDBUWLD-UHFFFAOYSA-N 402.259 2.356 0 40 HEAB C[C@H]1CCCN(c2nccn3c(=O)n(CC(=O)Nc4ccc(F)cc4F)nc23)C1 49399867 OFCYMHZNEFDPHI-LBPRGKRZSA-N 402.405 2.044 0 40 HEAB COc1ccc(N2C(=O)CN(CCC3=CCCCC3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 56998041 XKWOZOPHYUANGR-UXHICEINSA-N 404.532 2.400 0 40 HEAB CCOc1cc(C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)ccc1OC 57593555 LEMIXQYJACVPFK-UHFFFAOYSA-N 422.485 2.288 0 40 HEAB Cn1ccnc1C(=O)c1ccc(NC(=O)NCc2cccnc2N2CCOCC2)cc1 58203426 MMUAZQFWMWJTBS-UHFFFAOYSA-N 420.473 2.204 0 40 HEAB COC(=O)[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(C)C 58210674 OEOJFSVGHDHMFT-CJNGLKHVSA-N 416.927 2.055 0 40 HEAB O=C(Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccccc2)cc1)c1cnccn1 67896424 QFDOREGHKIDBBZ-IFMALSPDSA-N 418.453 2.190 0 40 HEAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N2CCCC[C@H]2C2OCCO2)cc1 69198873 OYVSLJQZGDLBDR-QHSLDKKCSA-N 422.547 2.484 0 40 HEAB CNC(=O)NC(=O)CSc1nc2cc(-c3ccc(Cl)cc3)sc2c(=O)n1N 71415899 MWPNRJBGQVFDAR-UHFFFAOYSA-N 423.907 2.040 0 40 HEAB O=C(CN1CCOCC1)N1CCC[C@@H]1c1cc(CCOc2cccc(F)c2)[nH]n1 72378340 FBBKQITTYLKHSB-HXUWFJFHSA-N 402.470 2.166 0 40 HEAB CC(C)c1c(C(=O)NCCCN2CCNC(=O)C2)cnn1-c1ccc(Cl)cc1 89891150 AMZWGQZMFHCVFE-UHFFFAOYSA-N 403.914 2.201 0 40 HEAB Cc1noc(CN2CCN(C(=O)[C@@H]3CCCC[C@]3(C)NC(=O)OC(C)(C)C)CC2)n1 95451705 LSFZJJLPTASZOL-KKSFZXQISA-N 421.542 2.496 0 40 HEAB O=C(CN1CCCc2c(F)cc(Br)cc21)N1CCN(C(=O)C2CC2)CC1 95464650 OANRWIPWPJSXTF-UHFFFAOYSA-N 424.314 2.422 0 40 HEAB CC(C)OC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O 95473642 AGNLOKXPVMNJKD-UHFFFAOYSA-N 400.475 2.288 0 40 HEAB COc1ccc(CN2CCC3(CC2)O[C@H](C(=O)N2CCCC2)Cn2ccnc23)cc1 96036830 QVSHZDCLVMGGHQ-FQEVSTJZSA-N 410.518 2.404 0 40 HEAB Cc1ccc(S(=O)(=O)N2CC[C@@]3(CN(c4cccc(F)c4)C(=O)CN3C)C2)cc1 96237987 ZQNQWGVIKGZZKO-NRFANRHFSA-N 417.506 2.246 0 40 HEAB CCOc1cc(CNc2cccc(C(=O)NC)n2)ccc1O[C@H](C)C(=O)N(C)C 97162785 QOZLUNAGFYOOBP-CQSZACIVSA-N 400.479 2.308 0 40 HEAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 102137874 QHVXVRKOPYWVRA-ZIAGYGMSSA-N 419.428 2.093 0 40 HEAB CNC(=O)COc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3C)[nH]n2)cc1 223281515 ZHCDRQSUPYBRFX-UHFFFAOYSA-N 400.460 2.311 0 40 HEAB COc1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(OC)c(C)c2)c(OC)c1 408561876 WLSYPDVYWLWIDM-CYBMUJFWSA-N 408.476 2.326 0 40 HEAB CCOC(=O)N1CCC(N2CCOC[C@@](O)(COc3cc(F)cc(F)c3)C2)CC1 585283006 OJUSTMCFVDILHM-HXUWFJFHSA-N 414.449 2.028 0 40 HEAB COc1ccccc1-c1ccc(N2CC(N(C)c3ccc4nnc(C)n4n3)C2)nn1 1888921694 JRGSXCMIKWQIED-UHFFFAOYSA-N 402.462 2.223 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2c(C)cccc2C)cc1 3312093 KHTCDKVLURZUIE-UHFFFAOYSA-N 404.488 2.414 0 40 HEAB CCOC(=O)[C@@H]1[C@H](c2cccc(Br)c2)NC(=O)N[C@]1(O)C(F)(F)F 4387380 SBSIPQLIMBEUSG-OUJBWJOFSA-N 411.174 2.233 0 40 HEAB CC(C)NC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1 5060412 ABIYTXYOZPZNTJ-CQSZACIVSA-N 420.487 2.186 0 40 HEAB CCOC(=O)C1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cc(C)ccc23)CC1 5216263 UPXVFRPPFGOSKZ-UHFFFAOYSA-N 401.463 2.477 0 40 HEAB O=c1[nH]n(-c2ccc(S(=O)(=O)NCc3ccccc3)cc2)c(=O)c2ccccc12 6733213 RGPQAVVXSVHRJT-UHFFFAOYSA-N 407.451 2.158 0 40 HEAB CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1OCC(N)=O 6960645 VEPKPCVJJOVXHO-RIYZIHGNSA-N 410.386 2.403 0 40 HEAB CN(C)S(=O)(=O)c1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)ccc1Cl 8313878 CYJKUTREIMBXCX-OAHLLOKOSA-N 410.879 2.016 0 40 HEAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1N)C(=O)NC(=O)NC1CCCCC1 8394063 LPNWDJUHEWNUKT-LLVKDONJSA-N 406.487 2.437 0 40 HEAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NC2CC2)c1 8394865 NHTMRDCRTGVDPG-INIZCTEOSA-N 400.504 2.391 0 40 HEAB C[C@H](Sc1nnc(CNC(=O)c2ccccc2F)n1C)C(=O)Nc1nccs1 9263332 XNPZZPBLAHLPTI-JTQLQIEISA-N 420.495 2.460 0 40 HEAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NC1CCCCCC1 9667969 XRPOOJCIYWCIMU-UHFFFAOYSA-N 410.536 2.234 0 40 HEAB CCNC(=O)NC(=O)[C@H](C)Sc1nnc(N2CCC(C)CC2)n1Cc1ccco1 11374455 LAAAKCDUUBJJKW-AWEZNQCLSA-N 420.539 2.482 0 40 HEAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3nc4cc5c(cc4s3)OCCO5)ccc21 11751553 MLELLWHWTYLISD-UHFFFAOYSA-N 424.438 2.343 0 40 HEAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1 11904974 NLOSQWPUSYNUDE-CQSZACIVSA-N 408.501 2.214 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)Cc3cccc(F)c3)CC2)cc1 13057314 BQEDMALIWDASFS-UHFFFAOYSA-N 419.522 2.099 0 40 HEAB CCC(=O)N(c1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)s1)C1CC1 13120846 WIUGRYVLJSTGDL-UHFFFAOYSA-N 418.504 2.344 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1 14867943 OLHXPDBEMKNYTI-UHFFFAOYSA-N 423.560 2.040 0 40 HEAB C[C@H]1CCc2onc(C(=O)N3CCC[C@H](c4nc(O)c5c(n4)CCN(C)C5)C3)c2C1 19497118 FFVKRDIZNWKYLF-KBPBESRZSA-N 411.506 2.303 0 40 HEAB C[C@H]1CN(c2nccc(CN3CCN(C(=O)c4ccccc4F)CC3)n2)C[C@H](C)O1 19497695 DWNZQBAZKHXWIV-IRXDYDNUSA-N 413.497 2.187 0 40 HEAB CCC(=O)N1CCC(CN2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)CC1 19700717 AGVAUTACODRSIG-UHFFFAOYSA-N 412.534 2.222 0 40 HEAB C[C@H](OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)N1CCc2ccccc2C1 21249595 ABZABKJDKZZARL-AWEZNQCLSA-N 402.472 2.188 0 40 HEAB CCOC(=O)[C@](NCc1cccnc1)(NC(=O)c1ccc(OC)cc1)C(F)(F)F 22022890 IVUICFZLFQKCBU-SFHVURJKSA-N 411.380 2.432 0 40 HEAB CC(C)(CNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCOCC1 23702033 OENVFSRVDSJFBK-UHFFFAOYSA-N 423.579 2.092 0 40 HEAB O=C(Cc1ccc(Cl)cc1Cl)N1CCN(S(=O)(=O)N2CCCC2)CC1 30209679 HZQPQDDNKOIZTA-UHFFFAOYSA-N 406.335 2.021 0 40 HEAB O=C(NCCC(=O)N1CCc2ccccc2C1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 32093572 LKRLBMIQCUIJNF-SFHVURJKSA-N 409.461 2.270 0 40 HEAB COc1ccccc1[C@@H](NC(=O)CNC(=O)c1ccc(F)cc1F)c1nccn1C 32842410 OZLDZLQCUNTGRW-LJQANCHMSA-N 414.412 2.343 0 40 HEAB C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(F)c(F)c2)CC(=O)N3)C1 40388927 XUWJSSBPSNZTEE-JQWIXIFHSA-N 417.416 2.349 0 40 HEAB O=S(=O)(N1CCCC1)N1CCN(Cc2ncc(-c3ccc(Cl)cc3)o2)CC1 44897043 WTJIFAINUXMVSM-UHFFFAOYSA-N 410.927 2.453 0 40 HEAB CCc1ccc(NC(=O)Cn2cccc(S(=O)(=O)N3CCCCC3)c2=O)cc1 49409001 SKSLZRDSPDICNJ-UHFFFAOYSA-N 403.504 2.224 0 40 HEAB Cc1ccc(F)cc1NC(=O)Cn1cc(S(=O)(=O)N2CCCCC2)ccc1=O 49410474 XOGXPFUOUGCLPX-UHFFFAOYSA-N 407.467 2.109 0 40 HEAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)N3CCCCCC3)ccc2=O)cc1F 49410525 FDKWFLBPZOVBAS-UHFFFAOYSA-N 421.494 2.499 0 40 HEAB C[C@H](CNC(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1)N1CCOCC1 58203070 WERWDCFDTXBAJZ-CQSZACIVSA-N 424.929 2.126 0 40 HEAB COc1cccc([C@H](NC(=O)N2CCN(C[C@H]3CCCO3)CC2)c2nccn2C)c1 59291612 ZRPRQGJSHJZLTK-UXHICEINSA-N 413.522 2.024 0 40 HEAB Cc1ccc(NC(=O)CSCC(=O)N2CSC[C@@H]2C(=O)N2CCCC2)cc1 71186028 CKJASYIHACAXTA-MRXNPFEDSA-N 407.561 2.191 0 40 HEAB CCOc1ccccc1NC(=O)[C@H](c1ccccc1)N1CCn2c(CO)nnc2C1 72308805 XHTDOLVJGBORDJ-NRFANRHFSA-N 407.474 2.365 0 40 HEAB CS(=O)(=O)c1cnc(N2CCCC2)nc1[C@H]1CCCN(C(=O)c2ccco2)C1 72342116 SRIXFWFMXSXPCG-AWEZNQCLSA-N 404.492 2.093 0 40 HEAB COc1ccc(-n2ncc3c2N(CC(=O)N2CCCC[C@H]2C)C(=O)N2CCN=C32)cc1 72347798 PKRJICDIDWKRGI-OAHLLOKOSA-N 422.489 2.284 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)NC[C@@](O)(c2ccccc2)C(F)(F)F)cc1 77200858 WBOWZBICOGNJBW-MRXNPFEDSA-N 403.378 2.202 0 40 HEAB COc1cc2cc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)n(C)c2cc1OC 96117821 ILSBTMSSCKSTFA-UHFFFAOYSA-N 409.368 2.462 0 40 HEAB O=C(NCCN1CCCC1)c1nc(-c2cn(Cc3cccnc3)cn2)n2ccccc12 96155036 LKOUJEAXBIOFDL-UHFFFAOYSA-N 415.501 2.467 0 40 HEAB NC(=O)NCCCCCC(=O)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O 97997214 WMGRYDYHAWVJLU-NTCAYCPXSA-N 422.482 2.207 0 40 HEAB CCOc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]32)cc1 101165947 LNARJVUSSGFAFN-RTBURBONSA-N 423.429 2.026 0 40 HEAB NC(=O)c1cc(Cc2ccccc2)sc1NC(=O)[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 102334703 ZHGQTJCERAMWRP-VGWMRTNUSA-N 400.456 2.255 0 40 HEAB O=C1/C(=C\N[C@@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1ccc(F)cc1 102611043 CNZQSKLPYQXAIU-JVVDOCDTSA-N 400.431 2.130 0 40 HEAB Cc1cc(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)NCCc3c[nH]c5ccccc35)[C@@H]4C2=O)no1 205150293 RAPAGQRQJCEFGK-CLWLKPMESA-N 418.453 2.110 0 40 HEAB biogenic C[C@H]1CN(C(=S)S[C@@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)C[C@@H](C)O1 215689373 ULDGZRYIPQYXLY-UHIISALHSA-N 408.501 2.144 0 40 HEAB CC(C)OCCCNc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1C(=O)O 217634944 FAQGLJSKVJVGLL-CQSZACIVSA-N 400.497 2.069 0 40 HEAB COC(=O)c1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(OC)cc2)c1 223419890 PISVIDMJGWJIEW-UHFFFAOYSA-N 406.460 2.119 0 40 HEAB Cc1cccc(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c1 224229072 YEVIUKRVXPXMID-MRXNPFEDSA-N 406.504 2.208 0 40 HEAB O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2cc(N3CCOCC3)cnn2)CC1 224318683 UZILUGHYMSWXKD-UHFFFAOYSA-N 421.423 2.294 0 40 HEAB CS(=O)(=O)N1C[C@@H](C(=O)NCCOCc2ccccc2)Oc2ccc(Cl)cc21 224478758 AQKQALHGFPFJFV-SFHVURJKSA-N 424.906 2.200 0 40 HEAB CS(=O)(=O)N(CCCC(=O)N1CC(=O)Nc2ccccc21)c1ccc(F)c(F)c1 225789725 DRSOLURTCRPJDJ-UHFFFAOYSA-N 423.441 2.496 0 40 HEAB CCn1ccc(C(=O)N2CCN(C)[C@@H](C(=O)NCCCc3ccccc3Cl)C2)n1 257283526 OYSIXZUTDBUDDU-LJQANCHMSA-N 417.941 2.062 0 40 HEAB Cc1cccc(Nc2ccc([C@H]3CN(CCC(=O)N4CCOCC4)CCO3)nc2)n1 257317974 VLYQNOMFAWBSCZ-HXUWFJFHSA-N 411.506 2.151 0 40 HEAB CCOC(=O)c1cc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)ccc1Cl 409224030 IJQIYFUSONYZLB-UHFFFAOYSA-N 422.846 2.300 0 40 HEAB Cc1nc(N2CCN(C(=O)[C@@H]3CCS(=O)(=O)c4ccccc43)CC2)sc1C 551610938 YYKYEEGKOXRMLW-MRXNPFEDSA-N 405.545 2.370 0 40 HEAB Cc1nc2cc(O)nn2c(C)c1CC(=O)N[C@@H]1CCN(c2ccccc2Cl)C1=O 553873759 QHDAOTAJGOAYAP-OAHLLOKOSA-N 413.865 2.169 0 40 HEAB O=C(CSCc1nc(O)c2c3c(sc2n1)CCC3)N[C@@H](CC1CC1)C(=O)O 561922946 ALVVURJQDQNQNE-NSHDSACASA-N 407.517 2.488 0 40 HEAB O=C(NC1CCC1)C1=NOC2(CCN(C(=O)c3cn4cc(Cl)ccc4n3)CC2)C1 1565556523 MDTMKYUKFWFBNU-UHFFFAOYSA-N 415.881 2.408 0 40 HEAB C=CC(=O)Nc1ccc(C(=O)N2C[C@@H]3CCCS(=O)(=O)[C@@]3(C(F)(F)F)C2)cc1 1648824767 QUSFATCJBCGCDF-GUYCJALGSA-N 416.421 2.393 0 40 HEAB CN(C[C@H]1COC2(CN(C(=O)CC(C)(C)C)C2)CS1(=O)=O)C1CCCCC1 2332242957 MCHFBWHVTSZPAH-KRWDZBQOSA-N 400.585 2.082 0 40 HEAB COC(=O)C1=CC(C(=O)c2cccs2)=NN(c2ccc(OC)cc2)[C@@H]1C(=O)OC 983970 KVOGTRZFSGZPDW-KRWDZBQOSA-N 414.439 2.457 0 40 HEAB CCOC(=O)COc1cccc2c(=O)n(CC(=O)NCCc3ccccc3)ccc12 2712247 KFKWOIFNVYOFEC-UHFFFAOYSA-N 408.454 2.302 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1OC 4497725 DHSYOCAXIDUJJG-OAHLLOKOSA-N 404.488 2.404 0 40 HEAB COC(=O)c1ccc(NC(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1 4563383 UGHLNWANEIRIPS-UHFFFAOYSA-N 409.398 2.138 0 40 HEAB COc1ccc(-n2ccn(CC(=O)Nc3ccc(F)cc3)c(=O)c2=O)cc1Cl 4570023 RZDIOIYXBYQLHF-UHFFFAOYSA-N 403.797 2.439 0 40 HEAB CCOC(=O)C(C(=O)OCC)[C@@H](c1ccccc1)n1nc(C(F)(F)F)nc1N 4770321 LLUQRTIFPUAYDP-GFCCVEGCSA-N 400.357 2.211 0 40 HEAB COc1ccc([C@H]2N(C(=O)N(C)C)CCN2S(=O)(=O)c2ccc(OC)cc2)cc1 4999068 SNLQYBGCYWKCSK-IBGZPJMESA-N 419.503 2.391 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)NC3(CCC(C)CC3)C1=O)CC2 5225690 KHKISOHORYRTKH-UHFFFAOYSA-N 415.490 2.089 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc(-n3cnnn3)cc2)cc1Br 5602718 WDKVNOGCMWRUTA-UHFFFAOYSA-N 410.253 2.234 0 40 HEAB CCN(CC)S(=O)(=O)c1c(C)nn(S(=O)(=O)c2ccc(Cl)cc2)c1C 8755078 ZFRHBAURFNZJGN-UHFFFAOYSA-N 405.929 2.421 0 40 HEAB Nc1nc(CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)nc(Nc2ccc(F)cc2)n1 9336587 AGRFOJYHMQDLGU-OAQYLSRUSA-N 419.420 2.230 0 40 HEAB O=C(CCNS(=O)(=O)c1ccccc1F)NCc1ccc(OC(F)F)cc1 11510490 VRGVEJQOQNPFHD-UHFFFAOYSA-N 402.394 2.412 0 40 HEAB C[C@H](NC(=O)CN1CC[C@@]2(CCC1=O)CNC(=O)c1ccccc1O2)c1ccco1 12086634 UMTOIGOLTAPRBJ-NYHFZMIOSA-N 411.458 2.031 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(N2CCC(CNC(=O)[C@H]3CCCO3)CC2)cc1 12115083 IFRZEWUBYZLNNX-HXUWFJFHSA-N 423.579 2.229 0 40 HEAB CCc1c(C)nc2cc([C@@H]3CCN(S(=O)(=O)c4ccc(OC)cc4)C3)nn2c1O 12255135 MUPCZRYDPNUPMW-CQSZACIVSA-N 416.503 2.493 0 40 HEAB O=C(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 12407835 PBHUWJUNBZQJRM-UHFFFAOYSA-N 422.919 2.491 0 40 HEAB CCC1CCC2(CC1)NC(=O)N(C[C@@H](O)COc1ccc(C(=O)OC)cc1)C2=O 12871414 BUHDZUBYQAOQJY-JERHATOGSA-N 404.463 2.104 0 40 HEAB Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)c2ccc3ccccc3c2)CC1 12908727 GQQFZCKPGNZUEI-UHFFFAOYSA-N 417.512 2.045 0 40 HEAB C[C@H]1CCc2c(sc(NC(=O)CN3CCN(c4ccccn4)CC3)c2C(N)=O)C1 17089653 WKYOVAHLGDJYAJ-AWEZNQCLSA-N 413.547 2.128 0 40 HEAB NC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCCN(C(=O)c2cnccn2)C1 19331435 TUKFVPZJWVIPPT-HSZRJFAPSA-N 401.470 2.489 0 40 HEAB Cc1cccn2c(=O)c(C(=O)N[C@H](CCN3CCOCC3)c3ccccc3)cnc12 19714698 QOVWGGLZERJJRG-HXUWFJFHSA-N 406.486 2.196 0 40 HEAB Cc1cc(C)n(-c2cc(C(=O)N3CC[C@@H](c4ncc(C(N)=O)c(C)n4)C3)ccc2F)n1 19758093 OQWGDFBDDWPYBV-MRXNPFEDSA-N 422.464 2.455 0 40 HEAB Cc1cccc(NC(=O)C(=O)NC[C@H](c2ccc(F)cc2)N2CCN(C)CC2)c1C 22796119 UVBUEOVWJNBZIB-OAQYLSRUSA-N 412.509 2.486 0 40 HEAB O=C(CCNC(=O)c1ccc(F)cc1F)Nc1ccc(CN2C(=O)CCC2=O)cc1 23054733 BXFAKPAFYNMENE-UHFFFAOYSA-N 415.396 2.372 0 40 HEAB O=C(Cc1ccc(Cl)cc1)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1 23134543 JANINNUUVCGEGU-UHFFFAOYSA-N 414.872 2.342 0 40 HEAB O=C(Nc1cccnc1)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 32904763 YAAOAMBSOZPCFG-UHFFFAOYSA-N 409.427 2.304 0 40 HEAB Cc1cc(NC(=O)CN2CCN(C(=O)c3ccc(Br)cc3)CC2)no1 36407963 RRQLZGDXYGUDKA-UHFFFAOYSA-N 407.268 2.142 0 40 HEAB CCn1c(=O)c2ccccc2n(Cc2nc(-c3cc(OC)cc(OC)c3)no2)c1=O 38652704 WSSWWCCPGLEPDZ-UHFFFAOYSA-N 408.414 2.299 0 40 HEAB CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 40005261 NENDCNCKOOORTA-XOBRGWDASA-N 400.500 2.241 0 40 HEAB CCCCN(C(=O)c1ccc(C)c(NC(C)=O)c1)c1c(N)n(CCC)c(=O)[nH]c1=O 40129485 WABZHMFEGRKWBW-UHFFFAOYSA-N 415.494 2.243 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)N[C@H](C)c1cccc(S(N)(=O)=O)c1)CC2 54090159 PYAGROHZUFMXPU-CYBMUJFWSA-N 419.503 2.180 0 40 HEAB COC(=O)[C@@H](NC(=O)CCNC(=O)C1CCCC1)c1ccc(Br)cc1 58151570 FKIZYBPUXIWOJA-INIZCTEOSA-N 411.296 2.476 0 40 HEAB CC(C)N1C(=O)CO[C@H](c2ccc(NS(=O)(=O)c3ccccc3)cc2)[C@H]1CO 72321167 KECHEXMJKPLRQR-UYAOXDASSA-N 404.488 2.157 0 40 HEAB biogenic,in-vitro Cc1cc(CN2CCOCC2)oc1C(=O)N1CCC[C@]2(C1)NC(=O)c1ccccc1N2 72347520 AJHDKLONLYTEFA-HSZRJFAPSA-N 424.501 2.208 0 40 HEAB C[C@](O)(CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)OCO2 77184631 MCLHQTNHXULMTD-INIZCTEOSA-N 419.377 2.500 0 40 HEAB CN(C)CCN(C(=O)/C=C/c1ccc(Br)s1)[C@@H]1CCS(=O)(=O)C1 83851016 VOMNMPJKHPTBCN-FVOPLDGLSA-N 421.382 2.101 0 40 HEAB O=C(NC[C@@H]1CN(Cc2ccccc2)CCO1)[C@H]1CCCN1C(=O)Cc1ccccc1 84525647 MRERXEOZXHUYKA-DHIUTWEWSA-N 421.541 2.237 0 40 HEAB O=C(CN1CCN(Cc2nc(-c3ccccc3)no2)CC1)NC(=O)Nc1ccccc1 95349876 WLHLTDQZGJDFSR-UHFFFAOYSA-N 420.473 2.203 0 40 HEAB O=C(Nc1cccc(F)c1)N1CCN([C@@H]2CCCN(C3CCOCC3)C2=O)CC1 95998793 XHWHLUUIWMUATO-LJQANCHMSA-N 404.486 2.145 0 40 HEAB COc1ccccc1N(CCCC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O 222581701 YXHJUMVRPDVFSK-UHFFFAOYSA-N 420.487 2.287 0 40 HEAB CNC(=O)c1ccc(OC)c(NC(=O)c2ccc(N3CCCCS3(=O)=O)cc2)c1 224384425 SEHPSDBZUDDOJV-UHFFFAOYSA-N 417.487 2.237 0 40 HEAB O=C1N[C@@]2(C[C@H]3CC[C@H]2C[C@H]3C(=O)NCCCN2CCCC2=O)Oc2ccccc21 248012275 WDDPADDNJMONEF-JMDDDVKNSA-N 411.502 2.070 0 40 HEAB CNc1nc([C@H]2CCN(S(=O)(=O)c3ccc(C)c(C)c3)C2)nc2c1CCN(C)C2 257317320 VJHPHEQHIVKZQA-INIZCTEOSA-N 415.563 2.301 0 40 HEAB COc1cc(C(=O)NC(CO)CO)cc2c1O[C@](C)(Cc1ccc(Cl)cc1)C2 257325619 WTSJXQSBVHAURN-OAQYLSRUSA-N 405.878 2.368 0 40 HEAB COc1ccc(-c2ccc3c([C@H]4CN(Cc5cnn(C)c5)CCN4C)nnn3c2)cn1 306137504 QXXATCGPNCVLSO-HXUWFJFHSA-N 418.505 2.022 0 40 HEAB Cc1ccc(CN2CC[C@@]3(CCn4c3nn(Cc3cccs3)c(=O)c4=O)C2)s1 306143022 XRCBYHHIZJAWSD-HXUWFJFHSA-N 414.556 2.432 0 40 HEAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@H]4C3)cc1 408656127 LSDOFKJGDRVGSS-HLCJQYQXSA-N 415.442 2.323 0 40 HEAB Cc1cccc(C(C)(C)NCC(=O)Nc2cc(C)nn2[C@@H]2CCS(=O)(=O)C2)c1 537088373 HXHMIYLMMQNUBU-QGZVFWFLSA-N 404.536 2.323 0 40 HEAB CCn1ccnc1CN1CCCN([C@@H](C)C(=O)N2CCc3sccc3C2)CC1 592190266 XJWPCCVJSMQGRJ-KRWDZBQOSA-N 401.580 2.446 0 40 HEAB O=C(Nc1ccc(F)cc1)N1CC2(C1)CN(C(=O)c1ccccc1)C[C@@H]1COCCN12 604381234 GDQPYFGFUCYHGL-HXUWFJFHSA-N 424.476 2.269 0 40 HEAB biogenic,in-vitro Cc1cc(C(=O)N[C@H]2CCN(CC3CC3)C2)cc(C(=O)N[C@H]2CCN(CC3CC3)C2)c1 643979028 QLJZJIHKWXWCRP-GOTSBHOMSA-N 424.589 2.423 0 40 HEAB COC(=O)c1ccc(OC)c(S(=O)(=O)N2[C@H]3CC[C@H]2CC(n2cccn2)C3)c1 1565523667 TVLPVLCJCOPJCC-GJZGRUSLSA-N 405.476 2.235 0 40 HEAB O=C(CN1CCC(NS(=O)(=O)C2CC2)CC1)Nc1cccc(C(F)(F)F)c1 2087071921 KVZNAEVNZZYLDA-UHFFFAOYSA-N 405.442 2.190 0 40 HEAB CC(C)c1ncc([C@@H]2[C@H](O)[C@@H](C(=O)N3CCOCC3)C[C@H]2NCc2ccccc2)[nH]1 2332241792 INMOTYAUAWZJIY-UYWIDEMCSA-N 412.534 2.015 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc(OC)c3)CC2)cc1 1357674 QYWGOPWZOYWQGZ-UHFFFAOYSA-N 418.515 2.421 0 40 HEAB COc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 3007746 SYPLFYMQODZMBD-UHFFFAOYSA-N 421.453 2.330 0 40 HEAB O=C1CSC(=O)N1CCN/C=C1/C(=O)N(Cc2ccccc2)C(=O)c2ccccc21 3303381 GKYJIVUJVQWORN-LDADJPATSA-N 421.478 2.495 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(F)cc1 3489135 FXGJOIQWWSYMLK-SFHVURJKSA-N 408.451 2.311 0 40 HEAB CCCCN1C(=O)C(=O)N(CC(=O)N[C@H](C)c2ccc(Br)cc2)C1=O 5568696 JOEBABOFGJAODX-LLVKDONJSA-N 410.268 2.217 0 40 HEAB C[C@@H]1Cc2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)ccc2N1S(C)(=O)=O 5701900 SAFISYJUSJFQBI-OAHLLOKOSA-N 415.515 2.486 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1 5883296 ASENKOKIMLSMFL-UHFFFAOYSA-N 411.505 2.005 0 40 HEAB COc1ccc(OC)c(NC(=O)COC(=O)[C@H](NC(=O)c2ccco2)C(C)C)c1 7735440 FVZFRFBVPGONPV-GOSISDBHSA-N 404.419 2.233 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)c1C 7985693 PNMIVOXPMTUXDT-UHFFFAOYSA-N 414.336 2.025 0 40 HEAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1nc2ccsc2c(=O)[nH]1 8723768 OSUFDVXWRCBRHN-MRXNPFEDSA-N 410.455 2.257 0 40 HEAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1)N1CCCCC1 9303909 DVIDJWVNGTWCPW-QGZVFWFLSA-N 419.547 2.227 0 40 HEAB COc1cccc(N2C[C@H](C(=O)Nc3ccc(F)c(NS(C)(=O)=O)c3)CC2=O)c1 13019907 WFNXMEBHFLIMDS-GFCCVEGCSA-N 421.450 2.197 0 40 HEAB CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc3c(cc1Br)OCO3)n2C 13147004 XTPPLTQYSMJXHB-UHFFFAOYSA-N 421.251 2.382 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)NCCCn1nc(-c2cccs2)ccc1=O 13799930 LIFLIPRSMUAHRW-UHFFFAOYSA-N 423.491 2.488 0 40 HEAB COc1ccc(OC)c(N2C(=O)[C@H]3[C@H](C2=O)[C@H](C(=O)C(C)(C)C)N2N=CC=C[C@H]32)c1 15987464 APZLAPIVUFZDQS-NKGKWGDASA-N 411.458 2.033 0 40 HEAB Cc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)NCc3ccccc3)c2=O)cc1 17041850 LVUZCSREATVINJ-UHFFFAOYSA-N 414.465 2.231 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)c1ccc(CS(=O)(=O)N2CCCC2)cc1 20111940 RFJGPEHUUAMXOF-UHFFFAOYSA-N 402.472 2.271 0 40 HEAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccccc2CO)cc1OC 20720511 GDDQJWRTXCFTET-UHFFFAOYSA-N 421.453 2.204 0 40 HEAB CCOc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1C 20768621 ZMSLCXHNPBICQF-UHFFFAOYSA-N 412.533 2.123 0 40 HEAB CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccccc1 22058092 FDTBGWCEKRVLGI-VQIMIIECSA-N 415.490 2.133 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccc(C)cc3O)CC2)cc1 22378170 ZOCJXBRJBJFOAC-UHFFFAOYSA-N 404.488 2.292 0 40 HEAB Cc1ccc(NC(=O)CN2CCN([C@H](C)C(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1 22912336 KNMNPHWAXTZLMF-SLFFLAALSA-N 400.567 2.444 0 40 HEAB CN(Cc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1cccc(S(N)(=O)=O)c1 28042457 XRCJTMYXWNYBDR-UHFFFAOYSA-N 424.422 2.053 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NC[C@H]1COc2ccccc2O1 31037280 KSSAASCEUXMXEQ-LIRRHRJNSA-N 422.478 2.085 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c1 38834805 ODRGPWJBMFUJDT-SFHVURJKSA-N 406.460 2.260 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CCN(CC(=O)c3ccc(C)cc3)CC2)c1 40005478 RKUCJZHAHRHULT-UHFFFAOYSA-N 418.515 2.201 0 40 HEAB Cn1ccnc1C(=O)c1ccc(NC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1 40310053 MSAYXCJWGNHHOO-UHFFFAOYSA-N 415.453 2.430 0 40 HEAB biogenic COc1ccc([C@@H](C)NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 44933308 LSRGBIXFQPYJMT-KUHUBIRLSA-N 404.488 2.490 0 40 HEAB CN1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)C1 48275138 RWOIPWIMOSOKBV-QGZVFWFLSA-N 407.580 2.159 0 40 HEAB CC(C)c1ccc(NC(=O)Cn2cccc(S(=O)(=O)N3CCCC3)c2=O)cc1 49408864 BJEBUSXANZDHDI-UHFFFAOYSA-N 403.504 2.395 0 40 HEAB CN1CCN(c2ccc(NC(=O)c3ccccc3N(C)S(C)(=O)=O)cc2)CC1 55416790 JCTCKUZOQXOCNN-UHFFFAOYSA-N 402.520 2.087 0 40 HEAB CN(CC(=O)NCCCN1CCCCCC1=O)CC(=O)Nc1cccc(Cl)c1 72270831 KWJCJAAGTDDGJB-UHFFFAOYSA-N 408.930 2.119 0 40 HEAB Cc1nc2nc([C@H]3CCCN(C(=O)c4ccn[nH]4)C3)cc(C(F)(F)F)c2c(=O)[nH]1 72350878 IXXJITQHWTYUND-JTQLQIEISA-N 406.368 2.388 0 40 HEAB COc1ccc(CC(=O)N2CCCC[C@@H]2c2cc(C(=O)N3CCOCC3)[nH]n2)cc1 72380692 CWYBVEYFNNIXEZ-HXUWFJFHSA-N 412.490 2.187 0 40 HEAB COc1cccc2cc(C(=O)NCCn3nc(-n4nc(C)cc4C)ccc3=O)oc12 77196936 XJFGAKWLSFLFAN-UHFFFAOYSA-N 407.430 2.231 0 40 HEAB COC(=O)c1nc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3OC)C2)sc1C 96118710 YVDLSMMJDJMRHF-AWEZNQCLSA-N 417.487 2.276 0 40 HEAB CC(=O)c1c(C)nn(CC(=O)N2CCC[C@@H]2c2cc3nc(C)c(C)c(O)n3n2)c1C 100138861 ZWPYNKBXJSIWAM-QGZVFWFLSA-N 410.478 2.431 0 40 HEAB CCOC(=O)[C@H](Cc1ccc(O)cc1)N(OC)C(=O)CC(=O)OCc1ccccc1 146926518 NULHFJMTLITMJH-IBGZPJMESA-N 415.442 2.390 0 40 HEAB CCCCOc1ccc(S(=O)(=O)NCc2cc(C)nc(N3CCOCC3)n2)cc1 211102861 ZXAABVWUSNHAHX-UHFFFAOYSA-N 420.535 2.279 0 40 HEAB COc1cc(NS(=O)(=O)c2ccc(CCNC(C)=O)cc2)c(C(C)=O)cc1OC 223311089 LAQRMOHWWRDANS-UHFFFAOYSA-N 420.487 2.386 0 40 HEAB COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(OC)c(F)c3)n2)c(OC)c1 223774423 AAUNSGMZNDOOOL-UHFFFAOYSA-N 423.422 2.380 0 40 HEAB CC(C)Sc1nnc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)s1 224974229 ZTWPYNJQRUUMIK-LBPRGKRZSA-N 414.534 2.204 0 40 HEAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)NCc3ccccn3)cc2)CC1 408619743 IUUPWTPFGJQQGO-UHFFFAOYSA-N 403.504 2.197 0 40 HEAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C(=O)OC)cc2)c(C)c1 408620342 JFYQYZFJPNIVFA-UHFFFAOYSA-N 420.487 2.487 0 40 HEAB CN1CC2(CN(C(=O)C34CC5CC(CC(C5)C3)C4)C2)OC[C@@H]1C(=O)NC1CCCC1 575403989 KJOSFNHASJSBLN-ZTLYHTANSA-N 415.578 2.173 0 40 HEAB Cc1ccc(O)c(C(=O)N2CCC3(CC2)CO[C@@H](CN2CC[C@@H](C)[C@H](O)C2)C3)c1 585103171 FDZLKYFKCJURGZ-DBXWQHBBSA-N 402.535 2.415 0 40 HEAB Cc1ccc2c(c1)C(=O)O[C@@](C)(C(=O)Nc1ccc(C)c(N3C(=O)CNC3=O)c1)C2 1128997283 MHPYKVATVAZQKM-JOCHJYFZSA-N 407.426 2.470 0 40 HEAB C=CC(=O)Nc1ccc(C(=O)N2C[C@@H]3CCCS(=O)(=O)[C@]3(C(F)(F)F)C2)cc1 1648824768 QUSFATCJBCGCDF-SUMWQHHRSA-N 416.421 2.393 0 40 HEAB COc1ccc(CN2CCN(C(C)=O)C[C@@H](Cc3cn4ccnc4cn3)C2)cc1OC 2037838308 CKSGVOGCQKSVCW-IBGZPJMESA-N 423.517 2.270 0 40 HEAB COc1ccccc1Cn1c(-c2ccccc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 1087761 XCZSKEBXZXYZQE-UHFFFAOYSA-N 415.453 2.410 0 40 HEAB biogenic CC1=NN(Cc2c(F)cccc2Cl)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@@H]1C 5148022 HGERBLOSATVRPA-SNVBAGLBSA-N 404.833 2.183 0 40 HEAB Cc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(N2CCN(C)CC2)cc1 5347325 PKIAUCRJEVBZGX-UHFFFAOYSA-N 423.546 2.453 0 40 HEAB CCc1ccc(N2C(=O)NC(=O)/C(=C\c3cn(CC(N)=O)c4ccccc34)C2=O)cc1 6247147 MREBOQWZHMZABQ-WOJGMQOQSA-N 416.437 2.355 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 6267093 YZCQWXSQVCKTDS-MRXNPFEDSA-N 405.495 2.150 0 40 HEAB C[C@@H](NC(=O)c1ccc(OC[C@H]2CCCO2)cc1)c1ccc(S(N)(=O)=O)cc1 6560403 KKAFKXSMWIXNPG-RDTXWAMCSA-N 404.488 2.383 0 40 HEAB CCc1ccccc1NC(=O)CNC(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O 8024262 MWMDXJDRBRUPDP-CQSZACIVSA-N 415.515 2.328 0 40 HEAB CC[C@@]1(C)NC(=O)N(NC(=O)CN2CCCCC[C@@H]2c2ccc(OC)cc2)C1=O 8729202 XLPSUYCEWKLVBZ-DYESRHJHSA-N 402.495 2.364 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)NC(=O)NCc3ccco3)o2)cc1OC 9507643 UJPFLASCGFXPJO-UHFFFAOYSA-N 418.431 2.465 0 40 HEAB CC(C)/N=c1\ccccn1C(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 10799157 HNOXIMHHWLXYOK-ZBJSNUHESA-N 412.515 2.299 0 40 HEAB O=c1ccc(-c2ccncc2)nn1CCNS(=O)(=O)c1ccc(F)c(Cl)c1 11744904 PZGLNNDOBKUMFS-UHFFFAOYSA-N 408.842 2.076 0 40 HEAB CCOc1ccccc1NS(=O)(=O)c1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1 11858196 JOIYTYVLDIHEDE-CYBMUJFWSA-N 424.500 2.199 0 40 HEAB CC1(C)CCCN(C(=O)CN2CC[C@@]3(CCC2=O)CNC(=O)c2ccccc2O3)C1 12086627 BAXLGCIJMLZUHT-QHCPKHFHSA-N 413.518 2.209 0 40 HEAB COc1coc(C(=O)N2CCC3(CC2)CNC(=O)c2cc(C)ccc2O3)c1OC 12225858 KOIRQQATWNMJGI-UHFFFAOYSA-N 400.431 2.402 0 40 HEAB CC[C@@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)c1cnn2cccnc12 12276159 IUFWZKPDSLOCDH-AWEZNQCLSA-N 424.411 2.440 0 40 HEAB CSc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCO)cc1 12525142 LXAXADVCEQGDSX-UHFFFAOYSA-N 408.483 2.316 0 40 HEAB O=C(NCc1ccc(-n2cccn2)nc1)[C@@H]1CC(=O)N(c2ccc3c(c2)CCC3)C1 12540304 AYLZWXSHSJMING-LJQANCHMSA-N 401.470 2.425 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(=O)n(Cc2ccccc2)n1 12799452 XQGZJRZOWFXAGQ-UHFFFAOYSA-N 423.425 2.348 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(/C=C/c3ccccc3)n2)cc1 12834719 IALUEOFERUWNLS-IZZDOVSWSA-N 415.500 2.353 0 40 HEAB COc1ccccc1CN(C)C(=O)[C@H]1CCCN1S(=O)(=O)c1c(C)noc1C 12919037 MVDGXDSWHQQYGD-MRXNPFEDSA-N 407.492 2.112 0 40 HEAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(CS(C)(=O)=O)cc1 14234760 YZPJQMLHKUNUOY-IBGZPJMESA-N 414.483 2.227 0 40 HEAB C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc(-n2cncn2)cc1 14633373 PPNNLWZRTOMCQL-AWEZNQCLSA-N 400.460 2.468 0 40 HEAB CCOc1ccc(-c2noc(Cn3cnc4c(nnn4-c4ccccc4)c3=O)n2)cc1 16845837 MEUKLWULBYQPMN-UHFFFAOYSA-N 415.413 2.474 0 40 HEAB COCCC(=O)N1CCC[C@@H](c2cc(O)nc(C3CCN(C(=O)C(C)C)CC3)n2)C1 19085310 ZAWBSOYXPGAOKX-QGZVFWFLSA-N 418.538 2.287 0 40 HEAB CCCN1CCCc2cc(-c3cncn3CCN[C@H]3CCS(=O)(=O)C3)ccc21 19719578 WVSMRQZRHWGCFS-IBGZPJMESA-N 402.564 2.489 0 40 HEAB O=C(CCCn1cnc2ccccc2c1=O)NCCNC(=O)c1ccc(Cl)cc1 22973777 OVTLFZDEOCPYFP-UHFFFAOYSA-N 412.877 2.376 0 40 HEAB Cn1c(=O)c2ccccc2n2c(CN3c4cccc5cccc(c45)S3(=O)=O)nnc12 23273143 YYSKHEOCLGPUIF-UHFFFAOYSA-N 417.450 2.443 0 40 HEAB Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1 30662906 IYBSUXQGFDYHLF-UHFFFAOYSA-N 423.454 2.073 0 40 HEAB C/C=C/c1ccc(OCC(=O)Nc2cc(S(N)(=O)=O)ccc2OC)c(OC)c1 32850771 UEQACNDILZUHPH-SNAWJCMRSA-N 406.460 2.402 0 40 HEAB NS(=O)(=O)c1cccc(NC(=O)NCCNc2ncc(Cl)cc2Cl)c1 40151562 BKNQSWCENHGAHJ-UHFFFAOYSA-N 404.279 2.269 0 40 HEAB CN(C)c1ccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C(N)=O)cc1 40287921 JMWCUIOFMLIKJY-UHFFFAOYSA-N 418.500 2.191 0 40 HEAB Cc1nnsc1C(=O)N1CCC(CNC(=O)c2ccc3nsnc3c2)CC1 43986747 SLDVPTGQWJVOAM-UHFFFAOYSA-N 402.505 2.133 0 40 HEAB CC[C@@H](C)n1c(=O)c2ccccc2n(CC(=O)NCc2ccc3c(c2)OCO3)c1=O 44840552 XZDBGWSTBMESOO-CQSZACIVSA-N 409.442 2.179 0 40 HEAB COc1ccc(S(=O)(=O)NCc2cccc(CN3CCOCC3)c2)cc1OC 47266596 JGKXAVFPFCKQGM-UHFFFAOYSA-N 406.504 2.015 0 40 HEAB CCOc1ccccc1N1C[C@@H](C(=O)N2CCN(C(=O)N(C)C)CC2(C)C)CC1=O 95464413 BBRASSUPMIKWHF-INIZCTEOSA-N 416.522 2.043 0 40 HEAB C[C@@H]1CCc2c(sc(N3C(=O)[C@H]4[C@@H]5CC[C@H](O5)[C@@H]4C3=O)c2C(=O)NC2CC2)C1 102340809 LFLKOJFMBCEENL-SNMYVGAPSA-N 400.500 2.432 0 40 HEAB Cc1ccc(CNC(=O)CN2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2O3)cc1 105695025 JBMYBLWRSBXELQ-QHCPKHFHSA-N 407.470 2.142 0 40 HEAB COc1ccc(OC)c(N([C@H](C)C(=O)NCc2ccc(F)cc2)S(C)(=O)=O)c1 220221468 JQBRSCHDAVAJIC-CYBMUJFWSA-N 410.467 2.314 0 40 HEAB C[C@H](C(=O)N1C[C@@H]2[C@@H](CCC[C@@]2(O)c2cccnc2)C1)n1ncc2ccccc2c1=O 253374300 LWPRBQWKHIZCKX-QCHQBCSNSA-N 418.497 2.499 0 40 HEAB Cc1nc([C@@H]2CCCN(C(=O)CC(C)C)C2)nc(C)c1CC(=O)N1CCOCC1 257274086 NJMKEQQVVBBFLL-GOSISDBHSA-N 402.539 2.247 0 40 HEAB CC(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@H](O)[C@@H](N(C)C(=O)CCC(C)C)C1 257301273 RXSLEHUURYBPGE-JFJDKTSWSA-N 404.551 2.229 0 40 HEAB Cc1cccc(C(=O)N2C[C@@H]3Cc4nnc(C(=O)Nc5cccc(F)c5)n4C[C@H]3C2)n1 306144020 YTPWVYRZYKYLIK-LSDHHAIUSA-N 420.448 2.317 0 40 HEAB CCOc1ccccc1N(CC(=O)Nc1cccc(NC(C)=O)c1)S(C)(=O)=O 408622314 VQFOJOSGMCFYKL-UHFFFAOYSA-N 405.476 2.448 0 40 HEAB COC[C@H](C)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 408624555 SVCORIANMKOSTL-AWEZNQCLSA-N 422.503 2.294 0 40 HEAB O=C(NCc1cnc2n1CCCC2)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 551542087 XBWFJMVMTQYCLJ-SFHVURJKSA-N 402.520 2.079 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)N3CCC(Oc4ncc(C)cn4)CC3)CC2=O)cc1 1300130671 DDIZTPWDMSUEMF-INIZCTEOSA-N 410.474 2.217 0 40 HEAB CCOC(=O)c1cc(-c2cc3ccccc3o2)nc2c1c(=O)[nH]c(=O)n2CCOC 3264385 JFVQLURMHHUDPX-UHFFFAOYSA-N 409.398 2.321 0 40 HEAB CN(CC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1ccccc1Br 3388997 APUHJMUGFVQPLT-UHFFFAOYSA-N 419.279 2.057 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N[C@H](C)C(=O)OC(C)(C)C)cc1 4063008 HXLIZEHBTYRIIJ-WBVHZDCISA-N 410.536 2.385 0 40 HEAB biogenic CCn1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)c(C(=O)NC2CCCCC2)n1 6490177 NJXAZGLZQOWLCK-GFOFROLCSA-N 400.479 2.427 0 40 HEAB COC(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2ccc(OC)cc2)c1 7389781 HOVGMSQXHVVOOX-UHFFFAOYSA-N 400.431 2.336 0 40 HEAB NC(=O)C1CCN(C(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1 8764523 HNYPDTWPAUGLIS-UHFFFAOYSA-N 422.437 2.268 0 40 HEAB biogenic COc1ccc(-c2coc3cc(OCC(=O)N[C@@H](C)CO)ccc3c2=O)cc1OC 8765229 WCNIDGZHSOKSIW-ZDUSSCGKSA-N 413.426 2.353 0 40 HEAB biogenic O=C1CN(C(=O)Cn2cnc3ccc(Br)cc3c2=O)c2ccccc2N1 8862076 MTRSIJYPVCPOPI-UHFFFAOYSA-N 413.231 2.144 0 40 HEAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)c1cccc(N2CCCC2=O)c1 9609997 HEBGTNDLFQZNQM-HSZRJFAPSA-N 419.437 2.226 0 40 HEAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H](c2cccc(F)c2)n2nnnc2N1 10232234 MZRFGDUJJQGLTJ-MRXNPFEDSA-N 424.348 2.045 0 40 HEAB CSc1nc2nc(C)c(CCC(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)n2n1 10459050 BVOZBXLMYVLRAA-UHFFFAOYSA-N 400.508 2.017 0 40 HEAB C[C@@H]1CCCC[C@H]1NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C 12601460 IWMANNUUBIPOEE-GDBMZVCRSA-N 406.552 2.451 0 40 HEAB Cc1ccc(CNC(=O)[C@H](C)NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 13097118 QGIKFCZGDLMIQS-HNNXBMFYSA-N 404.488 2.140 0 40 HEAB C[C@H](C(=O)NC1CCCCC1)N(C)CC(=O)N1CCN(Cc2ccccc2)CC1 14190066 ZNCMSRFJBVNVIE-LJQANCHMSA-N 400.567 2.100 0 40 HEAB COC(=O)c1c(NC(=O)COCC(=O)O)sc2c1-c1ccc(OC)cc1CC2 17083149 BYDQPOFZUKGXPN-UHFFFAOYSA-N 405.428 2.349 0 40 HEAB Cc1cc(O)n2nc([C@@H]3CCCN(C(=O)Cn4c(=O)oc5ccccc54)C3)cc2n1 19116772 CIEUPFYCIJIRNU-CQSZACIVSA-N 407.430 2.057 0 40 HEAB Cc1cc2nc(C[C@H](NC(=O)c3ccc(C)n(C)c3=O)c3ccccc3)cc(O)n2n1 19131741 UPKRABFWZPTKCB-IBGZPJMESA-N 417.469 2.464 0 40 HEAB O=C1NC2(CCCC2)C(=O)N1CCCNS(=O)(=O)c1ccc2ccccc2c1 19684679 BCVBTCLKXSCFDO-UHFFFAOYSA-N 401.488 2.373 0 40 HEAB Cc1c(C(=O)NCCS(=O)(=O)c2ccc(F)cc2)cccc1N1CCOCC1 19716422 RYDDEKPQJRDBML-UHFFFAOYSA-N 406.479 2.174 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccccc2OC)cc1OC 20013064 LKNSNXNPQKSPTM-CQSZACIVSA-N 422.503 2.210 0 40 HEAB CC(C)NC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1 20245718 JUPZDMUAPPDBJS-UHFFFAOYSA-N 418.519 2.320 0 40 HEAB C[C@@H](C(=O)Nc1ccc(C(C)(C)C)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 22846432 MZFKSUWOJFBAEK-LPHOPBHVSA-N 407.580 2.116 0 40 HEAB O=C(CN1CCN(Cc2csc(COc3ccc(F)cc3)n2)CC1)NC1CC1 22915060 YKNHZOSAJSXEFW-UHFFFAOYSA-N 404.511 2.257 0 40 HEAB O=C(NCCOc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 30131900 FARCSKXYHAXIGO-UHFFFAOYSA-N 412.508 2.483 0 40 HEAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCC[C@H](C(N)=O)C4)c(=O)c23)s1 31753253 BXTJUXLQOXAWHU-LBPRGKRZSA-N 416.528 2.219 0 40 HEAB COc1ccc(NC(=O)c2cccc(NC(=O)N[C@H]3CCS(=O)(=O)C3)c2)cc1 32094359 SNDJEOXOFSIKIR-INIZCTEOSA-N 403.460 2.256 0 40 HEAB CCc1ccc(NC(=O)Cn2cccc3c(=O)n(Cc4ccncc4)c(=O)nc2-3)cc1 32615487 LFKREUBTVCMSLS-UHFFFAOYSA-N 415.453 2.154 0 40 HEAB O=C1CSc2sc3c(=O)n(C[C@H](c4ccco4)N4CCOCC4)cnc3c2N1 35671626 MKILHEXDGJIWOK-LLVKDONJSA-N 418.500 2.169 0 40 HEAB NC(=O)c1ccc(CNC(=O)c2cn(-c3cccc(Br)c3)nn2)cc1 40073705 BGSQWTGXIXLDNZ-UHFFFAOYSA-N 400.236 2.059 0 40 HEAB CC(C)Cc1nnc(NC(=O)CNC(=O)N2CCN(Cc3ccccc3)CC2)s1 49547863 JRXABYNGBKPDEI-UHFFFAOYSA-N 416.551 2.203 0 40 HEAB Nc1c(C(=O)N2CCCC2)nsc1C(=O)N1CCN(c2ccc(F)cc2)CC1 62006801 PDAQYYSEXOUTNM-UHFFFAOYSA-N 403.483 2.063 0 40 HEAB O=C(Cn1cnc2nc(N3CCCCC3)sc2c1=O)NCCc1cccs1 67317093 XPXSYJLPUYCLMT-UHFFFAOYSA-N 403.533 2.264 0 40 HEAB CC(=O)Oc1ccc(CN2CCc3c(O)nc(N4C[C@H](C)O[C@@H](C)C4)nc3C2)cc1 72347309 MBAIQLJQYZEILF-GJZGRUSLSA-N 412.490 2.279 0 40 HEAB COC(=O)c1nc(NC(=O)CCN2C(=O)c3ccncc3C2=O)sc1C(C)C 95473884 MUAZKPFVIFZYFW-UHFFFAOYSA-N 402.432 2.073 0 40 HEAB Cc1ccc(CN2CCC3(CC2)O[C@H](C(=O)NCc2cccnc2)Cn2ccnc23)o1 96243824 RTUULVIAABMYEK-FQEVSTJZSA-N 421.501 2.386 0 40 HEAB Cc1ccoc1C(=O)N1CCC[C@]2(C(=O)NCC3CC3)CN(c3ncccn3)C[C@@H]2C1 96251347 FPXZCFSWTOUJBQ-MBSDFSHPSA-N 423.517 2.263 0 40 HEAB CCc1c(C)nc2cc([C@@H]3CCCN3C(=O)c3cnc4ccccn4c3=O)nn2c1O 100139246 RXFNWKMAMMCTGY-KRWDZBQOSA-N 418.457 2.291 0 40 HEAB C[C@H](NC[C@H]([C@H]1CCOC1)N1CCOCC1)[C@H]1CCCCN1C(=O)OC(C)(C)C 108172293 KDBVQFDJKIQBCS-VNTMZGSJSA-N 411.587 2.491 0 40 HEAB COC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCc1ccc(OC)cc1 217488466 UCKWUEJAXPKNGN-AWEZNQCLSA-N 422.503 2.361 0 40 HEAB CC[C@@H](Oc1ccccc1)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224263467 ATZCYJMHSQJUAB-LJQANCHMSA-N 406.504 2.290 0 40 HEAB O=C(NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N2CCOCC2)CC1)c1ccncc1 257209329 BPYUPIVCBXSJFQ-CQOQZXRMSA-N 409.530 2.385 0 40 HEAB Cc1nonc1CNC(=O)[C@@]1(C)CCCN(C(=O)c2cnc(-c3ccccc3)nc2)C1 257251787 JSFNSBMCVMERLK-QFIPXVFZSA-N 420.473 2.394 0 40 HEAB CCN1CCN(S(=O)(=O)c2ccc(O[C@H](C)C(=O)NC3CCCCC3)cc2)CC1 408605817 NNDKZLKUYHHUCE-QGZVFWFLSA-N 423.579 2.229 0 40 HEAB COC[C@@H](C)NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1 408617938 FETMFKSTBBQYHY-OAHLLOKOSA-N 422.503 2.050 0 40 HEAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccnc(O)c3)CC2)c1C 531857108 BREONWBSAXLAHV-UHFFFAOYSA-N 403.504 2.168 0 40 HEAB COc1cc(OC)cc(C(=O)N2CCC3(CC2)CO[C@@H](CN2CCC[C@@H](O)C2)C3)c1 585103085 CIIRWZWYQWNSES-WIYYLYMNSA-N 418.534 2.172 0 40 HEAB CC[C@@H]1Oc2cc([C@H](C)NC(=O)NCc3ccc(CC(N)=O)cc3)ccc2NC1=O 642684933 GRSLSLUZXPVBMT-UGSOOPFHSA-N 410.474 2.384 0 40 HEAB CC(C)c1nnc(NC(=O)CCC(=O)N2CCc3c(cccc3C(N)=O)C2)s1 1148849438 VPFXKSVQYFYROT-UHFFFAOYSA-N 401.492 2.064 0 40 HEAB O=C(NCCn1ccnc1)[C@@H]1CN(CC2CCOCC2)[C@H]2c3ccccc3OC[C@@H]12 1772595729 KSWQLKCUBBZMBC-URVUXULASA-N 410.518 2.108 0 40 HEAB CC(C)n1cnc(S(=O)(=O)N2C[C@H]3CCC[C@]3(COc3ncc(F)cn3)C2)c1 1888875920 KCISBYCCJSHHGG-RDTXWAMCSA-N 409.487 2.263 0 40 HEAB Cc1nc2ccc(CCC(=O)NC[C@@]3(O)CCCN(c4ccc(F)cn4)C3)cc2[nH]1 2037880143 HQXYHCOIKUKMAC-QFIPXVFZSA-N 411.481 2.486 0 40 HEAB CCCSc1nsc(NC(=O)CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1 2094724 YXBAUFHPLOOFNQ-STQMWFEESA-N 405.549 2.260 0 40 HEAB biogenic Nc1nc(SCC(=O)N2CCCCCC2)[nH]c(=O)c1NC(=O)c1cccs1 2712417 UIJJTGOVIJFZFY-UHFFFAOYSA-N 407.521 2.161 0 40 HEAB Cn1nc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c2ccccc2c1=O 3282438 YACHWKGPUCGNAO-UHFFFAOYSA-N 403.341 2.330 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2cc3c(=O)nc4sccn4c3cc2Cl)C[C@H](C)O1 4709578 FEDJSUCBXCKRCV-UWVGGRQHSA-N 413.908 2.361 0 40 HEAB O=C(c1cc2ccccc2oc1=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 6237214 ZNRFASVMNJPAQV-UHFFFAOYSA-N 416.430 2.079 0 40 HEAB O=C(COc1ccc2c(c1)CCC2)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 8165046 CDRHFPHZASKBKS-UHFFFAOYSA-N 414.527 2.228 0 40 HEAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C)cc1 8301351 HEKYYPPRTOWDHN-UHFFFAOYSA-N 418.515 2.483 0 40 HEAB C[C@H]1CN(C(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)C[C@H](C)O1 8948612 SRZZXDUGERGZOP-AYSMAOOMSA-N 401.507 2.387 0 40 HEAB Nn1c(SCC(=O)Nc2nccs2)nnc1-c1cc(-c2ccc(F)cc2)[nH]n1 9363570 KMQCBTBDRCZAJM-UHFFFAOYSA-N 416.467 2.375 0 40 HEAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N[C@@H]2CCOc3ccccc32)cc1 9767423 MCRSTVYYSROSAD-MRXNPFEDSA-N 424.486 2.195 0 40 HEAB C[C@H](Sc1nc(C(C)(C)C)n[nH]1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 12257905 BFMWWMIJGCJCEE-NSHDSACASA-N 411.553 2.472 0 40 HEAB CCn1c(=O)n(CC(=O)c2ccccc2F)c2c(C(N)=O)nc(-c3ccc(C)o3)nc21 12276804 QLQVDUDYIKQJQU-UHFFFAOYSA-N 423.404 2.302 0 40 HEAB Cn1ccc(C(=O)N(CCN2CCOCC2)c2nc3c(F)cc(F)cc3s2)n1 12444348 KQFFJDRVMGXQEZ-UHFFFAOYSA-N 407.446 2.287 0 40 HEAB CC(C)[C@@H](CNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCOCC1 12728308 FQLBEHZPJHIPDZ-OAQYLSRUSA-N 420.513 2.472 0 40 HEAB COc1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)NC3CCCC3)CC2=O)c(OC)c1 12851822 VMWMRYIYKWDTGH-ZIAGYGMSSA-N 404.463 2.047 0 40 HEAB C[C@@H](OC(=O)c1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1)C(N)=O 13095247 KTIRZYQPIMKMGM-CQSZACIVSA-N 418.515 2.493 0 40 HEAB Cc1cn(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)c2cc(N(C)C)nc(C)n2)nn1 19238773 YNYAPGBZMDOVIH-IBGZPJMESA-N 418.505 2.332 0 40 HEAB CNc1nc([C@H]2CCCN(C(=O)COc3ccccc3)C2)nc2c1CN(C(C)=O)CC2 19710541 VMPHDGXSQNQKIS-KRWDZBQOSA-N 423.517 2.208 0 40 HEAB Cc1nonc1CN(C)S(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)C1CCCC1)CC2 19749559 WBKYADIIHQLOPY-SFHVURJKSA-N 418.519 2.492 0 40 HEAB C[C@H]1CN(CCNC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)C[C@H](C)O1 22612097 HTYDWFSIPHVBLP-IRXDYDNUSA-N 423.513 2.441 0 40 HEAB COc1ccc(N2C(=O)C[C@@H](N3CCN(CCOc4ccccc4)CC3)C2=O)cc1 22807963 QNGZWQNAHXPGJC-OAQYLSRUSA-N 409.486 2.024 0 40 HEAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)NCc3ccccc3Cl)CC2)C1 22932097 ZKHSKWJPYFLENN-QZTJIDSGSA-N 420.985 2.078 0 40 HEAB CC(=O)NCc1ccc(S(=O)(=O)NC[C@@H](C(C)C)N2CCC(C)CC2)s1 30422109 ADZITVHQFUVINT-KRWDZBQOSA-N 401.598 2.419 0 40 HEAB Cc1c(C(=O)NCc2ccc(S(N)(=O)=O)s2)cnn1-c1ccc(Cl)cc1 32901407 DEYKMGNUBJMGJB-UHFFFAOYSA-N 410.908 2.473 0 40 HEAB C[C@@H](OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(N)=O 32910961 RUBOFVIHBAJQFP-AUUYWEPGSA-N 409.442 2.422 0 40 HEAB C[C@@H](Nc1ccc(C(N)=O)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 33040209 VKDKENMGBGKIAX-CQSZACIVSA-N 416.503 2.009 0 40 HEAB Cc1cnc2c(S(=O)(=O)N3CSC[C@H]3C(=O)NCC(F)(F)F)cccc2c1 46814068 UEAYQIBLZWMFAC-LBPRGKRZSA-N 419.450 2.285 0 40 HEAB Cn1ccnc1COc1ccc(C(=O)NCc2ccnc(N3CCOCC3)c2)cc1 48279699 YLAVSOPLDKLVPY-UHFFFAOYSA-N 407.474 2.161 0 40 HEAB COC(=O)C1(NC(=O)c2ccc(N3CCC[C@H](C(N)=O)C3)cc2)CCC(C)CC1 48324268 MJRCZIFQUGTDMZ-YSJWXEPDSA-N 401.507 2.240 0 40 HEAB COc1ccc(CNC(=O)Cn2cnc3c(c2=O)CN(Cc2ccccc2)CC3)cc1 49400732 SKTRYEWJXHPLND-UHFFFAOYSA-N 418.497 2.127 0 40 HEAB Cc1cc(S(=O)(=O)N2CCN(C)CC2)c(Br)cc1Br 54362990 KHDKHMMGXLKWGY-UHFFFAOYSA-N 412.147 2.456 0 40 HEAB COc1ccccc1N1CCN(Cc2nc3ccccc3c(=O)n2CC(C)=O)CC1 58449048 QRECUQIDJYBAGK-UHFFFAOYSA-N 406.486 2.316 0 40 HEAB O=C(CCn1cc(Br)ccc1=O)N[C@@H]1CCN(Cc2ccccc2)C1 65518490 NGTZEFHUPBARTQ-QGZVFWFLSA-N 404.308 2.392 0 40 HEAB CCOC(=O)CCN(Cc1cccnc1)C(=O)Cn1c(=O)n(CC)c2ccccc21 65856602 MDMKOIRSIPRAES-UHFFFAOYSA-N 410.474 2.200 0 40 HEAB COc1ccc(CN2C(=O)CO[C@H]3CN(c4nccc(C(F)(F)F)n4)C[C@H]32)cc1 67897385 BDOGLJBGFOEABH-CABCVRRESA-N 408.380 2.120 0 40 HEAB biogenic,in-vitro COC(=O)CCN(Cc1ccncc1)C(=O)c1ccc(Cl)c(N2CCNC2=O)c1 79057597 OLJRIEVHQIMFGZ-UHFFFAOYSA-N 416.865 2.470 0 40 HEAB O=C(c1ccncc1)N1CCN(S(=O)(=O)c2ccccc2OC(F)(F)F)CC1 89814423 OAERZGKIDXOCLV-UHFFFAOYSA-N 415.393 2.127 0 40 HEAB O=C(NC1CCN([C@H]2CC(=O)N(CCc3ccccc3)C2=O)CC1)c1ccc(F)cc1 96299801 PFYYEXZDWSBOCQ-NRFANRHFSA-N 423.488 2.390 0 40 HEAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)COc2ccc(Cl)cc2)cc1 224195188 XZMGDZPPBUZJRO-UHFFFAOYSA-N 412.895 2.164 0 40 HEAB Cc1cc(NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)ccc1N1CCCC1=O 225359596 ZGHIMWIKMRAWTG-UHFFFAOYSA-N 423.520 2.369 0 40 HEAB CCOC(=O)Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)cc1 226036549 OVYYIUKYTIDMFW-UHFFFAOYSA-N 408.451 2.191 0 40 HEAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1 260838897 DWOUWZYYZWTEPT-BFUOFWGJSA-N 420.487 2.108 0 40 HEAB Cn1nccc1[C@@H]1CN(CCc2ccccc2)C[C@]12OCCN(CC1CCC1)C2=O 306144740 ZNNKFNBTELACGS-URXFXBBRSA-N 408.546 2.460 0 40 HEAB CCn1c(SCC(=O)Nc2ncccn2)nnc1[C@@H](C)NC(=O)c1ccccc1 409146669 VIVYLYMEYIFICF-CYBMUJFWSA-N 411.491 2.310 0 40 HEAB Cn1c(=O)oc2cc(NC(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccccc3)ccc21 524490767 WRVUQLCGCTZWHO-KRWDZBQOSA-N 415.471 2.313 0 40 HEAB C[C@H](NC(=O)[C@H](O)[C@@H](O)c1nc2ccccc2[nH]1)c1nc(-c2cccc(F)c2)no1 1545119994 LFBTYLYZLVDCEE-AMKSKSKJSA-N 411.393 2.024 0 40 HEAB COCCCn1c(C)cc(=O)c([C@H](CC(=O)OC)c2ccc(OC)c(O)c2)c1O 1547211108 NYAKVGMNWVLEJO-OAHLLOKOSA-N 405.447 2.308 0 40 HEAB O=C1CC[C@@H](c2cccc(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)OCc3ccccc3)c2)N1 1630031505 MRYUCUOCRGFLIC-AABGKKOBSA-N 423.469 2.348 0 40 HEAB Cc1nnc2ccc(N3C[C@H]4CN(C(=O)c5ccc(OC(C)C)cc5)C[C@@H]4C3)nn12 1888903751 OVZIHMSPNPOUTI-ROUUACIJSA-N 406.490 2.428 0 40 HEAB C[C@H]1OC2(C[C@@H]3CC[C@H](C2)N3S(=O)(=O)c2cccc3cccnc23)CN(C)C1=O 1888903871 HRBFCGSBPVBSEN-ACARSRQGSA-N 415.515 2.166 0 40 HEAB O=C1N[C@@H](S(=O)(=O)c2ccccc2)[C@H](O)N1c1ccc(OC(F)(F)F)cc1 1396037 LZDNDOFFVLHZQE-KBPBESRZSA-N 402.350 2.233 0 40 HEAB Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)Nc3cccc(Cl)c3Cl)ccc21 1425425 LLXMXUVKSZPZTP-UHFFFAOYSA-N 414.270 2.345 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)CCC3)cc1 3524305 BYSHBXGEBCYXGV-UHFFFAOYSA-N 401.488 2.393 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C 5383227 DBNHODAAFAHQNY-KWOCODJBSA-N 400.471 2.289 0 40 HEAB CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)cc1 6784732 ZTOADYUNJRFXHM-UHFFFAOYSA-N 407.473 2.350 0 40 HEAB Cc1ccc(C2=NN(C(=O)CN(C)CC(=O)N3CCOCC3)[C@@H](c3ccco3)C2)cc1 7607690 OTORQMXFDIJRKQ-HXUWFJFHSA-N 424.501 2.056 0 40 HEAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)c2ccc(CC(N)=O)s2)C1=O 8326556 OHDNHPAUJCDZGG-HXUWFJFHSA-N 411.439 2.172 0 40 HEAB CN1C(=O)[C@]2(c3ccccc31)N(c1cccc(C(F)(F)F)c1)C(=O)CS2(=O)=O 8597520 VOZVDLQACCQIKY-QGZVFWFLSA-N 410.373 2.296 0 40 HEAB C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2 9448525 GVSYIEKNFOGQHA-AAEUAGOBSA-N 405.476 2.292 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](c3nn(C)c4ncccc34)C2)cc1 12219559 HIYJBXDWTVEPBJ-HNNXBMFYSA-N 413.503 2.495 0 40 HEAB CCOc1ccc2nc(C)cc(SC[C@@H](NC(=O)/C=C/C(=O)O)C(=O)O)c2c1 12557682 WYCASZGBMRJMPC-LQYUOIDQSA-N 404.444 2.244 0 40 HEAB CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 12764093 KZRZQRJGODMMEF-FQEVSTJZSA-N 413.497 2.366 0 40 HEAB COc1cccc([C@H](NS(=O)(=O)c2cc(C(=O)O)cs2)c2nccn2C)c1 12785042 OSOXZLYUKQLTNH-HNNXBMFYSA-N 407.473 2.256 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(Cc3nc(=O)c4sccc4[nH]3)CC2)c(C)c1 14069414 DMDZKDCSBQEWQP-UHFFFAOYSA-N 418.544 2.108 0 40 HEAB O=C(CN1CCN(C(=O)c2cncc(Br)c2)CC1)Nc1ccc(F)cc1 14184588 KZLNTRAAJWOVON-UHFFFAOYSA-N 421.270 2.380 0 40 HEAB OC[C@H](O)[C@H](O)c1nn(-c2ccc(Br)cc2)c2nc3ccccc3nc12 16545553 NYMNPYYMGJZNQL-YOEHRIQHSA-N 415.247 2.118 0 40 HEAB CC1CCC2(CC1)NC(=O)N(NC(=O)COc1ccc(Br)cc1)C2=O 18769364 LHINWWOFWCWMTB-UHFFFAOYSA-N 410.268 2.360 0 40 HEAB Cc1ccc(-c2ccccc2C[C@@H]2CN(S(=O)(=O)N(C)C)CCNC2=O)c(C)c1 19132920 MGUKHLDIVVDFKQ-LJQANCHMSA-N 415.559 2.367 0 40 HEAB O=S(=O)(c1ccc(F)cc1)N1C[C@H]2CCCN2C[C@@H]1Cn1nnc2ccccc21 19376716 JKTJZLGAYYZZPG-IAGOWNOFSA-N 415.494 2.108 0 40 HEAB C[C@@H](NC(=O)Cn1cc(C(=O)NCc2ccc(F)cc2)ccc1=O)c1ccccn1 19751558 BGPPSMBGTVWXCG-OAHLLOKOSA-N 408.433 2.190 0 40 HEAB O=C(O)c1ccc(NC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2Cl)cc1 20272670 NSMHWXSGXOPTFZ-UHFFFAOYSA-N 408.819 2.357 0 40 HEAB CC(C)Oc1cccc(CNC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1 22367988 VREHKSYEZLLUJZ-UHFFFAOYSA-N 420.487 2.285 0 40 HEAB CSCC[C@@H](C(=O)Nc1cccc(C(N)=O)c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 24343271 MFPYCIBNFXUJGS-XHSDSOJGSA-N 403.504 2.021 0 40 HEAB CNC(=O)c1ccc(CN(C2CC2)S(=O)(=O)c2ccc(C(=O)OC)cc2)cc1 24839525 XLZSWYUITFJKSF-UHFFFAOYSA-N 402.472 2.186 0 40 HEAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 26790890 SCPBCLGBGNDSSQ-KRWDZBQOSA-N 423.494 2.362 0 40 HEAB CC(=O)c1nc2ccccc2n1CC(=O)Nc1ccc(C(=O)N2CCOCC2)cc1 30952759 MOFYVTRPLYLMFA-UHFFFAOYSA-N 406.442 2.350 0 40 HEAB CCOC(=O)c1c(CN2CCN(CC(=O)N3CCCC3)CC2)nc2ccccc2c1C 32718921 MPOMECBVIOGEOY-UHFFFAOYSA-N 424.545 2.460 0 40 HEAB COc1ccc(S(=O)(=O)NC2CC2)cc1NCC(=O)NCc1ccccc1F 32770295 XPMXZBTZELRBGT-UHFFFAOYSA-N 407.467 2.003 0 40 HEAB CCN1C[C@H](CN(C)C(=O)Cn2cnc3ccc(F)cc3c2=O)Oc2ccccc21 32795705 OAXFNDKVSXMVAG-INIZCTEOSA-N 410.449 2.282 0 40 HEAB Cc1cc(NC(=O)[C@H](C)OC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)no1 32869297 ONIRDUGDLGFFRX-JTQLQIEISA-N 407.345 2.264 0 40 HEAB C[C@H](C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 35267974 VEHPPCWPQNMGJN-GOSISDBHSA-N 413.543 2.112 0 40 HEAB CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N[C@@H]2CCc3ccccc32)cc1 41197352 AILDMLOMGYFRNN-LJQANCHMSA-N 415.515 2.458 0 40 HEAB O=C(CNC(=O)N1CCN(Cc2ccccc2)CC1)Nc1nc2c(s1)CCCC2 44890102 UKJWSGXYSCZQAJ-UHFFFAOYSA-N 413.547 2.488 0 40 HEAB COC(=O)c1cn(Cc2cccc(Cl)c2)nc1S(=O)(=O)N1CCSCC1 49402230 LEKLLTYALFWXSV-UHFFFAOYSA-N 415.924 2.109 0 40 HEAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN(C[C@H]2CCOC2)CC1 72314228 PVVBYURAADNYBB-APWZRJJASA-N 407.942 2.275 0 40 HEAB CC(C)c1cc(C(=O)N2CCC([C@@H]3Nc4ccccc4S(=O)(=O)N3)CC2)n(C)n1 72338904 WNUDNGKKELQJQE-LJQANCHMSA-N 417.535 2.126 0 40 HEAB COCCn1nnn(-c2ccc(NC(=O)NCc3ccc(Cl)cc3)cc2)c1=O 77100149 LDHUXUMPYDISDL-UHFFFAOYSA-N 402.842 2.051 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)[C@H](C)N2CCC(NS(=O)(=O)c3ccccc3)CC2)C1 105133991 IYRSTWUVAKCBCU-KSZLIROESA-N 407.580 2.322 0 40 HEAB CCOC(=O)[C@]1(CN)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(C)cc1 218167167 VZNMCNOMUINIOL-SVFBPWRDSA-N 417.483 2.172 0 40 HEAB CCn1c(=O)oc2cc(S(=O)(=O)Nc3nc(C)c(C(=O)N(C)C)s3)c(C)cc21 223359987 LVPLUWXCMDNBDJ-UHFFFAOYSA-N 424.504 2.190 0 40 HEAB Cc1c(Cl)cccc1S(=O)(=O)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1 225603998 AHCHHCRULPYMAH-UHFFFAOYSA-N 422.938 2.328 0 40 HEAB O=C(c1cnn(-c2ccccc2)n1)N1CC(n2cc(COc3ccccc3)nn2)C1 225627254 YNHWQYPRICUPBS-UHFFFAOYSA-N 401.430 2.135 0 40 HEAB CCSc1nnc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)s1 225795585 QZKHLLAXKGUPNR-LBPRGKRZSA-N 414.534 2.206 0 40 HEAB CCOC(=O)Cc1ccc(NC(=O)c2sc(N(C)S(C)(=O)=O)nc2C)cc1 225879792 IXSPMCWYYGAMRO-UHFFFAOYSA-N 411.505 2.205 0 40 HEAB Cc1ccc(OCCNC(=O)[C@@]2(C)CCCN(C(=O)Cc3nonc3C)C2)cc1C 257295373 QYBASCAJVUGJSY-QFIPXVFZSA-N 414.506 2.361 0 40 HEAB C[C@H]1CCCN(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)C1 260899542 LYOBYWQBNPDLNC-OALUTQOASA-N 407.580 2.326 0 40 HEAB CN(C[C@H]1CC2(CCN(S(=O)(=O)c3ccccc3)CC2)CO1)[C@H]1CC[C@H](O)CC1 585105115 YLFMBDDSFLXPSI-VAMGGRTRSA-N 422.591 2.482 0 40 HEAB O=c1ccc(-n2cccn2)nn1CC1CCN(c2nccc(C(F)(F)F)n2)CC1 585501633 JRILBZVQGWDEHG-UHFFFAOYSA-N 405.384 2.154 0 40 HEAB O=C(c1ccc2c(c1)Cc1cccc(c1)CNCCOCCO2)N1CCC(O)CC1 643583843 CXGHMIJPQCJOBL-UHFFFAOYSA-N 410.514 2.373 0 40 HEAB CS(=O)(=O)N[C@H]1CCCN(C(=O)C2(c3cc(F)cc(Br)c3)CC2)C1 671654790 UUSCURDJEHJSIK-AWEZNQCLSA-N 419.316 2.160 0 40 HEAB CN(C1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1)S(=O)(=O)C1CCCCC1 1565523464 NTWMGHOMNGEEHU-UHFFFAOYSA-N 406.556 2.205 0 40 HEAB Cc1noc(C)c1C(=O)N1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 1775972484 IBVWDOAPOKLJHP-UHFFFAOYSA-N 409.372 2.100 0 40 HEAB Cc1cc(NC(=O)COC(=O)COc2ccc(I)cc2)no1 3287323 GRFPOCBOYDKKAP-UHFFFAOYSA-N 416.171 2.148 0 40 HEAB CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](NC(=S)Nc3cccc4ccccc34)CO[C@H]12 3841747 GLWLQVAGGAOSFH-BSDSXHPESA-N 401.488 2.407 0 40 HEAB biogenic,in-vitro O=C1C[C@@H](N2CCC(n3nnc(-c4cccs4)n3)CC2)C(=O)N1c1ccccc1 4477320 SWKSABFBQXPQPK-MRXNPFEDSA-N 408.487 2.371 0 40 HEAB COc1ccc(N2C[C@H](NC(=O)N(CCO)Cc3ccccc3)CC2=O)cc1OC 4479746 ZIMLAPKVSPWDQO-QGZVFWFLSA-N 413.474 2.013 0 40 HEAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H](C)N1C(=O)N1CCOCC1 4999025 FDCOEQFPYAKICG-OLZOCXBDSA-N 421.441 2.198 0 40 HEAB O=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@H]2C=C[C@]3(CN(Cc4ccco4)C(=O)[C@H]13)O2 6624431 HIZDGMOITDTFEJ-IUBSTNSRSA-N 417.465 2.402 0 40 HEAB biogenic CS(=O)(=O)CC[C@@H](NC(=O)c1ccccc1)C(=O)NCc1ccc(Cl)cc1 7068445 IVROKKHCAPTFTL-QGZVFWFLSA-N 408.907 2.190 0 40 HEAB O=C([C@H]1COc2ccccc2O1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 7671657 PPOHTANPNNYGMR-FOIQADDNSA-N 421.453 2.271 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CN(C)CC(=O)Nc1ccc(C)cc1)CC2 7676559 XTMHGJMKOBHNPQ-UHFFFAOYSA-N 411.502 2.467 0 40 HEAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)c1ccc2c(c1)OCCO2 7718621 BUNXUMRWPLUHGF-KRWDZBQOSA-N 405.410 2.285 0 40 HEAB CC1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccc(Br)cc3)C2=O)CC1 8073743 MYGPOSWLQBNPCW-GOSISDBHSA-N 408.296 2.475 0 40 HEAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc2cccnc12 8279967 ASBOTGSKVLVYLE-UHFFFAOYSA-N 411.483 2.186 0 40 HEAB CN(C)[C@@H](CNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccco1 8313488 GCWWKVSQZMTHNP-SFHVURJKSA-N 417.487 2.384 0 40 HEAB COc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1NC(C)=O 8389934 FBHZEYCDBUJMQS-UHFFFAOYSA-N 420.487 2.418 0 40 HEAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2cc(-c3ccccc3)on2)C1=O 8735160 MAPCGTLRISJHCF-OAQYLSRUSA-N 415.413 2.285 0 40 HEAB COc1ccc(NC(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCOCC3)C2)cc1 12481267 UIYZZGSOPOXYNO-IRXDYDNUSA-N 405.495 2.362 0 40 HEAB biogenic,in-vitro O=C(c1cncn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12549843 VHIXZSGVPJQPBM-UHFFFAOYSA-N 414.462 2.158 0 40 HEAB CC[C@H](C)N(C(=O)COc1ccc2c(C)cc(=O)oc2c1)[C@@H]1CCS(=O)(=O)C1 13039644 PPQKEAKUVIIRTO-LSDHHAIUSA-N 407.488 2.294 0 40 HEAB O=S(=O)(c1ccc2c(c1)CCC2)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13040109 HNYNQBPSDRJZDQ-UHFFFAOYSA-N 400.500 2.411 0 40 HEAB O=C(CCC(=O)c1cccs1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 13150156 IQMTVLYIKBWXMB-UHFFFAOYSA-N 408.501 2.371 0 40 HEAB CSCC[C@@H](NC(=O)c1ccco1)C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1 14933476 YELUBOJNTLTJPN-OAHLLOKOSA-N 414.487 2.026 0 40 HEAB COc1ccc(C(=O)NCC(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)cc1OC 18048658 WXZXAUXDNFZILO-HNNXBMFYSA-N 408.458 2.497 0 40 HEAB CC(C)C(=O)Nc1ccc2cnn(CC3(O)CCN(C(=O)c4cnccn4)CC3)c2c1 19086263 HVXNTVBUKHFNSW-UHFFFAOYSA-N 422.489 2.088 0 40 HEAB Cc1ccc(NC(=O)c2ccc(C(C)C)[nH]c2=O)cc1S(=O)(=O)N1CCOCC1 19214700 XLCUYPATNRUTOM-UHFFFAOYSA-N 419.503 2.080 0 40 HEAB CCn1cc(CN(C)C(=O)[C@H]2CN(C)C[C@@H]2c2ccc(CNC(C)=O)cc2)c(C)n1 19699272 YUWYROYKUNXNDI-YADHBBJMSA-N 411.550 2.151 0 40 HEAB Cn1nccc1CN1CC[C@@H](c2c(C(=O)N3CCOCC3)sc3ncccc23)C1 19702744 BLEHVOKLPKSDCB-OAHLLOKOSA-N 411.531 2.492 0 40 HEAB CC(C)CNC(=O)c1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12 20358173 QJJAONZIWPOLFW-UHFFFAOYSA-N 410.522 2.275 0 40 HEAB O=C(CCc1nc2ccccc2c(=O)[nH]1)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 22239897 AQLFJURQHSJWIH-FQEVSTJZSA-N 424.476 2.185 0 40 HEAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CN(C)S(=O)(=O)c1ccccc1 28189494 CEMWKQLVFFKFGQ-UHFFFAOYSA-N 420.516 2.467 0 40 HEAB CN(C)C(=O)[C@H](OC(=O)c1ccc(N2CCCS2(=O)=O)cc1)c1ccccc1 32829080 OPLQWDNSDIWYNL-GOSISDBHSA-N 402.472 2.213 0 40 HEAB O=C(NCc1ccccn1)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1 33325359 GVCKRRIUSBCTGX-CQSZACIVSA-N 402.501 2.296 0 40 HEAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccnc2Cl)CC1)c1cccnc1 40039988 LPCPPJSIZACEEV-ZDUSSCGKSA-N 408.911 2.408 0 40 HEAB CCCS(=O)(=O)N1CCC[C@@H](C(=O)NCc2cccnc2OC2CCCC2)C1 40134106 JEKUAKDKIBKUFT-QGZVFWFLSA-N 409.552 2.471 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)NCc2cccnc2Oc2cccc(F)c2)n(C)c1 43050289 WILWRYJGKRUPQG-UHFFFAOYSA-N 418.450 2.190 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN([C@H](C(=O)N(C)C)c3ccccc3)CC2)s1 49597311 UVLJALRPLNPXLU-SFHVURJKSA-N 407.561 2.192 0 40 HEAB CN1CCC(C(=O)N2CCC(c3cc(C(F)(F)F)c4c(n3)CCNC4=O)CC2)CC1 72379957 GYUZWAZSFACHLD-UHFFFAOYSA-N 424.467 2.434 0 40 HEAB N=C1N=C(NC[C@H]2CCCO2)c2c3c(nc(I)c21)CCCC3 78547524 NBEYPZHPPNAOTN-SECBINFHSA-N 410.259 2.419 0 40 HEAB Cc1ccc(C)c(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1 89623680 PRTVXUXLSNRWFK-UHFFFAOYSA-N 424.469 2.494 0 40 HEAB COc1ccc2c(ccn2CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)c1 96222322 JTCUIVJWQKJTTH-QRFRQXIXSA-N 416.547 2.492 0 40 HEAB biogenic CCc1cccc(NC(=O)N2C[C@@H](C(=O)N3CCOCC3)C3(CCOCC3)C2)c1 96240994 MOVBJWCMQYVQDP-IBGZPJMESA-N 401.507 2.368 0 40 HEAB O=C(Cn1nc2c(cc1=O)CCCC2)NCCn1c(C(F)(F)F)nc2ccccc21 96345014 KYGHWZURGRWECB-UHFFFAOYSA-N 419.407 2.307 0 40 HEAB CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)N2CCN(c3ncccn3)CC2)CC1 101508920 ADKHGJLQGYFXMI-CALCHBBNSA-N 403.527 2.456 0 40 HEAB CC[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)NCc1ccccc1 139112896 DYLXPZXGCQQQHJ-HZPDHXFCSA-N 409.490 2.281 0 40 HEAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2nnc(NC(C)=O)s2)cc1OCC 223853013 YFVYJOIXGARISY-SNVBAGLBSA-N 414.509 2.333 0 40 HEAB Cc1ccc(C(=O)N2CCC[C@@H](CC(=O)NCCn3ccnc3)C2)cc1-n1cccn1 257321036 VZVIHJGPZJOGON-IBGZPJMESA-N 420.517 2.436 0 40 HEAB COCCCNC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl 408590504 HPRHMTXATYGWFA-UHFFFAOYSA-N 404.916 2.092 0 40 HEAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccccn3)c2=O)=N1 409040466 YCGNSHUOBAXTAU-BLMOFCDVSA-N 405.479 2.193 0 40 HEAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)N[C@@H]3CN(Cc4ccccc4)CC[C@H]3C)ccc21 1648203035 RJUIKYXQYZPWQX-OXQOHEQNSA-N 420.513 2.350 0 40 HEAB O=C(c1ccccn1)N1CCC2(CC1)CC(=O)N(Cc1ccncc1)c1ccnn12 1772596567 UGXJBNQKJQGTOP-UHFFFAOYSA-N 402.458 2.242 0 40 HEAB CCn1cc(S(=O)(=O)N2C[C@H]3CCC[C@@]3(COc3ncc(F)cn3)C2)nc1C 1888875729 TVSGHLBVMDPMOI-KDOFPFPSSA-N 409.487 2.010 0 40 HEAB CCN(CC)CCNC(=O)CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3 2974458 CBXCBCQCNUREHD-UHFFFAOYSA-N 406.508 2.026 0 40 HEAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)NC[C@@H]3COc4ccccc4O3)ccc21 4078939 SKHOPFMMWPBSMR-MRXNPFEDSA-N 414.483 2.104 0 40 HEAB Cc1c(C)n2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc2n1C[C@@H]1CCCO1 4386527 RGAGWBGFIIRIDI-SFHVURJKSA-N 421.501 2.188 0 40 HEAB O=C(O)[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccc(Br)cc1 4749219 ORXIZGSCXPJCEN-AWEZNQCLSA-N 400.250 2.129 0 40 HEAB COC(=O)C1=C(CSc2nnc(C)s2)NC(=O)N[C@H]1c1cccc(OC)c1 5018370 GEEHKWQNEBSWMG-AWEZNQCLSA-N 406.489 2.428 0 40 HEAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3n(c2=O)CCN=3)cc1 5552477 AEVBLUMBBYGFDD-UYRXBGFRSA-N 402.479 2.233 0 40 HEAB COc1ccc(C(=O)Nc2ccc(C(C)=O)cc2)cc1S(=O)(=O)N1CCOCC1 6313276 YWBLBPJIPUXZDP-UHFFFAOYSA-N 418.471 2.171 0 40 HEAB O=S(=O)(Nc1ccccc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1 6581613 TXKKAHYEFOCVGL-UHFFFAOYSA-N 416.908 2.162 0 40 HEAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O)c1cccs1 6589489 DVNHAKHOHZUUOL-WLRWDXFRSA-N 401.444 2.121 0 40 HEAB CCCCN(C(=O)CN1c2ccccc2C[C@@H]1C)c1c(N)n(CCC)c(=O)[nH]c1=O 7358042 KMSXPWFUTUICGH-HNNXBMFYSA-N 413.522 2.113 0 40 HEAB Cc1cc(NC(=O)COC(=O)[C@H]2[C@H]3C(=O)O[C@@H]4C[C@H]2C[C@H]34)ccc1Br 7939674 VQOKGLZFQPMMKC-SJLSKNIFSA-N 408.248 2.437 0 40 HEAB COc1cc(NS(=O)(=O)c2cc(C(=O)N3CCC3)ccc2OC)cc(OC)c1 8706643 SZEVPXLVLLQFJN-UHFFFAOYSA-N 406.460 2.359 0 40 HEAB COc1ccc(Br)c(C(=O)OCC(=O)Nc2sccc2C(N)=O)c1 9129023 BYQVAVJHNPWIKK-UHFFFAOYSA-N 413.249 2.414 0 40 HEAB O=C(Cc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)NCc1ccncc1 9818251 XMBINUQNPHGRPW-UHFFFAOYSA-N 406.464 2.337 0 40 HEAB CN1C(=O)[C@]2(OCc3ccccc3N2C(=O)CSc2ncn[nH]2)c2ccccc21 10157794 MSPFWLHZZGNWJA-HXUWFJFHSA-N 407.455 2.290 0 40 HEAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)CCC1CCCC1)CC2 10705344 PHBWRCSADYFQDZ-UHFFFAOYSA-N 424.563 2.478 0 40 HEAB CCOc1ccc(C(=O)N[C@H](C(=O)NCc2nnc3n2CCCCC3)C(C)C)cc1 11542362 DMERMPKVULZMPJ-FQEVSTJZSA-N 413.522 2.474 0 40 HEAB COc1cc(CC(=O)N[C@H](C)Cn2c(=O)oc3ccccc32)cc(OC)c1OC 12141976 ZFVAEALBOZNRJM-CYBMUJFWSA-N 400.431 2.368 0 40 HEAB COc1ccc(CCN2CCn3c(nc4cc(NS(C)(=O)=O)ccc43)C2)cc1 12323967 VSCWSKHIZDDLLQ-UHFFFAOYSA-N 400.504 2.475 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2cc3c(=O)nc4sccn4c3cc2Cl)C[C@@H](C)O1 12418053 FEDJSUCBXCKRCV-AOOOYVTPSA-N 413.908 2.361 0 40 HEAB CCc1nc2ccccc2n1CC(=O)N1CCN(CC(=O)N2CCCCCC2)CC1 12507048 JIESZHIHINZPLB-UHFFFAOYSA-N 411.550 2.146 0 40 HEAB CCn1c(SCC(=O)c2ccc3c(c2)OCO3)nc2cc(S(N)(=O)=O)ccc21 12540248 VWUSKHLNJFPQGO-UHFFFAOYSA-N 419.484 2.407 0 40 HEAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1 13692017 IZNPEMUMMHMYOJ-UHFFFAOYSA-N 424.500 2.199 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCc3ccsc3)CC2)c1 15092013 PBBCQMMUFUEGFT-UHFFFAOYSA-N 424.544 2.231 0 40 HEAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](C)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 16024872 NTYZDXDWZHLFJP-PAXILDSZSA-N 403.482 2.286 0 40 HEAB O=S(=O)(c1cccc(Br)c1)N1CCN(CCc2ccccn2)CC1 16587797 ACNRJHOJFUTDQI-UHFFFAOYSA-N 410.337 2.393 0 40 HEAB C[C@@H](Oc1ccccc1F)C(=O)NC1CCN(c2ncc3c(n2)CCOC3)CC1 19079977 DVRHYFVACIMJFC-CQSZACIVSA-N 400.454 2.241 0 40 HEAB COc1ccc(N2C[C@H](C(=O)N3CCC[C@H]3c3nnc(SC)n3C)CC2=O)cc1 19289274 FOBSUDQAYJMVJH-CJNGLKHVSA-N 415.519 2.262 0 40 HEAB CCC(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)c1ccc(C)s1)CC2 19498790 POQUTTRPFIRDSK-HNNXBMFYSA-N 400.504 2.412 0 40 HEAB CC(C)C(=O)N1CCC(N2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)CC1 19699451 IOXNCOSWDQPEKQ-UHFFFAOYSA-N 412.534 2.220 0 40 HEAB COCC(=O)N1CCCC[C@H]1c1ncc(C(=O)NCc2cccc(OC)c2)c(C)n1 19764606 PVZBTDMRFBMPHT-IBGZPJMESA-N 412.490 2.424 0 40 HEAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(C(N)=O)cc3)CC2)c1 19867826 PNLPIJJNBWBYDK-UHFFFAOYSA-N 415.515 2.274 0 40 HEAB Cc1c(O[C@@H](C)C(=O)NCCN2CCOCC2)ccc2c3c(c(=O)oc12)CCCC3 20548052 LFWOFMDOOZOIBD-INIZCTEOSA-N 414.502 2.196 0 40 HEAB C[C@@H](C(=O)N[C@H](C)c1ccc(F)cc1)N1CCN(CC(=O)N2CCCCC2)CC1 22930365 XTVRHICJEBUYKV-MSOLQXFVSA-N 404.530 2.022 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)c1 23108155 PZXOXBKWNYBKQM-SFHVURJKSA-N 424.494 2.195 0 40 HEAB O=C(Cn1ccc(=O)[nH]c1=O)NCCCN1c2ccccc2Sc2ccccc21 24646604 PEEMJKUXSAUZDD-UHFFFAOYSA-N 408.483 2.346 0 40 HEAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCCOc1ccccc1 25909653 LRCRKSQLUJMLDI-HXUWFJFHSA-N 402.516 2.348 0 40 HEAB COc1ccc2cc(CNC(=O)NC[C@H]([C@H]3CCOC3)N3CCOCC3)ccc2c1 26308081 WOGZUUHKUHKUNQ-RBBKRZOGSA-N 413.518 2.385 0 40 HEAB CCOc1nnc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)s1 40158326 ZFDXQEOHYAHJHY-UHFFFAOYSA-N 402.929 2.097 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)NCc2ccc(CN3CCCC3)cc2)ccc1OC 44872383 KYYPXFBJAGVAAI-UHFFFAOYSA-N 417.531 2.129 0 40 HEAB COC(=O)c1sc(Cl)cc1S(=O)(=O)N1CCN(c2cccc(O)c2)CC1 59842281 XIURZRCPAWNNGO-UHFFFAOYSA-N 416.908 2.405 0 40 HEAB CNS(=O)(=O)Cc1ccc(CNC(=O)Nc2ccc(N3CCOC3=O)cc2)cc1 65562696 XBDHQJPRTPYAKX-UHFFFAOYSA-N 418.475 2.014 0 40 HEAB COCc1cc(=O)n(CC(=O)Nc2cccc(Br)c2)c(N2CCCC2)n1 67256955 IHTLWRLJFULLGU-UHFFFAOYSA-N 421.295 2.391 0 40 HEAB O=C1c2ccccc2C(=O)N1CCn1nc(Br)nc1Br 67803012 QVPMIERVPMCKAQ-UHFFFAOYSA-N 400.030 2.099 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)c2cn[nH]c2-c2cccc(Cl)c2)cc1 72328874 IDSJJUDSFZJHLK-UHFFFAOYSA-N 404.879 2.350 0 40 HEAB CCCc1cc(C(=O)N2CCC[C@H]([C@@H]3Nc4ccccc4S(=O)(=O)N3)C2)no1 72342573 OBFBHGRSNJUVSC-SCLBCKFNSA-N 404.492 2.209 0 40 HEAB Cn1cc(CC(=O)N2CCN(C(=O)c3cnn4ccccc34)CC2)c2ccccc21 77101250 GUWTYUJWLXILKM-UHFFFAOYSA-N 401.470 2.353 0 40 HEAB CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NC[C@@H]1CCC[C@H](O)C1 78875004 CQUVZKQDOMEXEB-RYRKJORJSA-N 414.593 2.062 0 40 HEAB CCc1c(C)nc2cc([C@@H]3CCCN(C(=O)c4cnc(N(C)C)nc4)C3)nn2c1O 100138422 GCDIBSGDSZDYQU-CQSZACIVSA-N 409.494 2.182 0 40 HEAB COc1ccc(-c2noc(CN(C)C(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)n2)cc1 102785282 JFRUJIKMLNZNKO-IAGOWNOFSA-N 424.457 2.045 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]21)Nc1ccccc1Cl 103085971 GWNWEJPOMYQWGR-HZPDHXFCSA-N 401.785 2.411 0 40 HEAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1OC 220230838 ISLNOVVEYWDUIS-LBPRGKRZSA-N 422.459 2.226 0 40 HEAB Cn1cc([C@@H](O)CNC(=O)CCc2ccc(S(C)(=O)=O)cc2)c2ccccc21 225621287 SDNHVIGLTAYBPO-FQEVSTJZSA-N 400.500 2.364 0 40 HEAB Cn1cc([C@H](O)CNC(=O)CCc2ccc(S(C)(=O)=O)cc2)c2ccccc21 225621312 SDNHVIGLTAYBPO-HXUWFJFHSA-N 400.500 2.364 0 40 HEAB CC(=O)N1CCc2cc(NC(=O)[C@@H]3[C@H]4C=C[C@@]5(CN(C6CCCC6)C(=O)[C@H]35)O4)ccc21 247913662 FDFFYJSHTCQGFX-YOEKFXIASA-N 421.497 2.259 0 40 HEAB CNC(=O)c1sc2nc([C@@H]3CCCN3C(=O)C3CCN(C)CC3)ccc2c1N 257278219 OBIHJAJFZYCYLS-HNNXBMFYSA-N 401.536 2.243 0 40 HEAB CC(C)n1cc(CN2C[C@H]3Cn4c(nnc4C(=O)NCc4ccccc4)C[C@H]3C2)cn1 306127275 FTYWOYQVZZJNBH-PMACEKPBSA-N 419.533 2.290 0 40 HEAB Cc1ccccc1CC(=O)N1CC[C@]2(CCn3ncnc3[C@@H]2NC(=O)C2CCC2)C1 306136582 PXLFDGHJBKQYGG-REWPJTCUSA-N 407.518 2.409 0 40 HEAB COCCC(=O)N1C[C@@H](c2ccnn2C)[C@@]2(CCCN(Cc3ccccc3)C2=O)C1 306137345 QTSSPGWNBWSZHQ-WMZHIEFXSA-N 410.518 2.191 0 40 HEAB CC(=O)N1CCC[C@@H]1c1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccn12 306138064 RODVMELCTGBAKN-LJQANCHMSA-N 418.501 2.375 0 40 HEAB COc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCC(N)=O 408933715 KISDRSPZKPJIFG-NVNXTCNLSA-N 415.833 2.306 0 40 HEAB Cn1ccc2ccn(CCNC(=O)C3CCN(C(=O)c4ccccc4)CC3)c(=O)c21 575618892 XCCKHJVBCUHABB-UHFFFAOYSA-N 406.486 2.009 0 40 HEAB COc1cc2cc(C(=O)N[C@@H](C)C(=O)NCc3ccco3)[nH]c2c(OC)c1OC 620916258 RDEJAXRZRNPVQV-NSHDSACASA-N 401.419 2.221 0 40 HEAB Cc1cc(N2CCN(c3ccnc(C(F)(F)F)c3)CC2)nc(N2CCOCC2)n1 1889118416 GHSGUKGMHKQVKY-UHFFFAOYSA-N 408.428 2.362 0 40 HEAB COC(=O)c1sc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c(C(=O)OC)c1C 1795949 BFBQYLGSELOJIA-UHFFFAOYSA-N 413.429 2.129 0 40 HEAB COC(=O)[C@]1(C(F)(F)F)N=C2Sc3ccccc3N2C(N2CCOCC2)=N1 2492642 HBKXRMYMUQZCAG-OAHLLOKOSA-N 400.382 2.088 0 40 HEAB O=C(CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)NCc1ccc2c(c1)OCO2 3437158 FKPHVMWUDKTXSV-UHFFFAOYSA-N 417.270 2.317 0 40 HEAB CCn1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1 3531380 WOMNWABQZNHTKQ-CYBMUJFWSA-N 414.940 2.014 0 40 HEAB CSCC[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N[C@@H](C)C(=O)O 4000374 GABIUDILLFTHQC-GWCFXTLKSA-N 411.911 2.273 0 40 HEAB biogenic CC(C)(C)C(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccc(F)c4)n3)CO[C@H]12 5440207 QKVRVMHLNRJLIR-WNRNVDISSA-N 400.454 2.392 0 40 HEAB biogenic,in-vitro COc1cccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@@H]3C(=O)O)C2=O)c1 6660920 JGFOOXXNDKXMLX-MKRLJBPISA-N 404.444 2.197 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nccs3)CC2)cc1 6760563 WNGSEXRWTOOPMC-UHFFFAOYSA-N 408.505 2.141 0 40 HEAB COCCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1C 7361914 CHQFZZPYUQVFSN-UHFFFAOYSA-N 422.503 2.336 0 40 HEAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](NC(C)=O)C(C)C)CC2)cc1 8389684 IDTZVZHXVJOVKL-JXFKEZNVSA-N 423.579 2.194 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1ccccc1 8653834 QYPIZTSXXHCZMD-GTVARFKMSA-N 405.479 2.193 0 40 HEAB CCN(CC(=O)NCc1cccs1)C(=O)COc1ccc(Cl)cc1C(N)=O 8735056 TZTUQHXIUHKVSD-UHFFFAOYSA-N 409.895 2.044 0 40 HEAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)CC(=O)Nc1cccc(F)c1 9252738 UNVFNVPPJHHYGW-FQEVSTJZSA-N 410.449 2.451 0 40 HEAB COc1ccc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)cc1 11904796 WHHJCMDLRCTWNP-UHFFFAOYSA-N 424.500 2.179 0 40 HEAB CC(=O)N1Cc2ccccc2O[C@@]2(CCCN(C(=O)c3nn(C)cc3Cl)C2)C1 12087183 IEKRYBBAJJTHHY-HXUWFJFHSA-N 402.882 2.489 0 40 HEAB CN1CCCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)c2nc3ccccc3nc21 12784195 UXWWYIYGATYEML-UHFFFAOYSA-N 400.442 2.282 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN([C@H](C(=O)O)c3ccc(C)cc3)CC2)cc1 12926686 IMCRPGDESWORBF-IBGZPJMESA-N 404.488 2.136 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N(C)Cc3ccsc3)CC2)cc1 16427557 VAFABMVGYHNSLI-UHFFFAOYSA-N 421.588 2.412 0 40 HEAB CC(=O)c1ccc(NC(=O)Cn2nc3[nH]c(=O)c(C(C)(C)C)nn3c2=S)cc1 16778177 BLBJOTCRFWYSBG-UHFFFAOYSA-N 400.464 2.087 0 40 HEAB O=C(NCCc1ccccc1F)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 18123542 PPXGHWFJPHJZEV-UHFFFAOYSA-N 405.476 2.410 0 40 HEAB CC(C)C(=O)N1CCCC[C@@H]1c1cc2nc3c(c(O)n2n1)CN(C(=O)C1CC1)CC3 19085625 SCMOXGVHCBCXHK-GOSISDBHSA-N 411.506 2.439 0 40 HEAB Cc1cc(N2CCN(C(=O)c3cc4ncc(CCO)cn4n3)CC2)nc2ccccc12 19118976 KHCGTTPUOBHGGA-UHFFFAOYSA-N 416.485 2.083 0 40 HEAB COc1ccc(C(=O)N2CCC[C@H](C3=NS(=O)(=O)c4ccccc4N3)C2)cn1 19561843 YNIPGKCEZPQQSD-AWEZNQCLSA-N 400.460 2.155 0 40 HEAB O=C(Nc1ccccc1)c1cnc(N2CCOCC2)nc1CCNC(=O)C1CCC1 19695959 HYHGHHHMWABZKS-UHFFFAOYSA-N 409.490 2.024 0 40 HEAB CN(CC(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccc2c(c1)OCCO2 22739067 WHRLCKFGTAGMJS-UHFFFAOYSA-N 402.472 2.206 0 40 HEAB O=C(NCC(F)(F)F)[C@@H]1CSCN1S(=O)(=O)c1ccc(F)cc1Cl 26962790 DQJVLCLDLRRZDS-VIFPVBQESA-N 406.810 2.221 0 40 HEAB NC(=O)Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 32045377 HKJLLYWNPFSQFD-UHFFFAOYSA-N 415.515 2.070 0 40 HEAB CC(C)NC(=O)CCCCCNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl 32906283 FVPMUKWBECDMLE-UHFFFAOYSA-N 417.959 2.405 0 40 HEAB CCCCN1C(=O)C[C@@H](C(=O)NCCCN2CCOCC2)[C@@H]1c1ccc(OC)cc1 40025425 QCCWIXXONAUBMJ-IRLDBZIGSA-N 417.550 2.223 0 40 HEAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1nn2c(-c3ccc(F)cc3)nnc2s1 41076533 ZCXPFIVXMOZCPS-UHFFFAOYSA-N 422.401 2.227 0 40 HEAB COc1cc(I)c(Cl)cc1C(=O)N[C@@H](C)C(=O)N(C)C 48220774 HKTQNDCLNODHKA-ZETCQYMHSA-N 410.639 2.160 0 40 HEAB O=C(CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1)NC1CCCCC1 57520084 AVJAIQLSLGFXRI-UHFFFAOYSA-N 400.508 2.096 0 40 HEAB Cc1cc2nc(SCC(=O)N3CCN(c4ccccc4F)CC3)n(C)c(=O)c2[nH]1 57521561 KVXAYDJGKNLUIW-UHFFFAOYSA-N 415.494 2.150 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)N2CC(Cc3cc(OC)cc(OC)c3)C2)cc1 79062704 KIRKCHPMRKUNHB-UHFFFAOYSA-N 405.472 2.354 0 40 HEAB COc1cccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(C)(=O)=O)c1 79112505 WSFJCEBLHRSBBZ-GOSISDBHSA-N 423.516 2.177 0 40 HEAB O=c1occ(CN2CCOCC2)c(O)c1CN1CCN(c2ccc(Cl)cc2)CC1 79492067 HLMPJYJOPGLJQL-UHFFFAOYSA-N 419.909 2.153 0 40 HEAB COC(=O)[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 101174769 NENBHCDKYAJCPI-WCABBAIRSA-N 410.860 2.010 0 40 HEAB COc1ccc(N(CC(=O)NCCOc2ccc(C)c(C)c2)S(C)(=O)=O)cc1 223648688 XGOGMMHNGQGPSP-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB COc1ccc(/C=C/C(=O)N2CCN(c3cc(-n4cccn4)ncn3)CC2)cc1OC 224138895 SMFZTNLIDVAADD-FNORWQNLSA-N 420.473 2.042 0 40 HEAB CC(C)[C@H](NC(=O)[C@H](C)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc2c(c1)OCCO2 248168711 QFFQEYGURICENJ-UXTAKBNESA-N 424.497 2.467 0 40 HEAB CO[C@H]1CN(CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)CC[C@]12CCCO2 257201334 AHGARTKMJFCTHC-FXAWDEMLSA-N 418.519 2.463 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CC(=O)Nc4ccccc43)C2)cc1 260907921 UELFSLIOXYUFSW-INIZCTEOSA-N 413.499 2.381 0 40 HEAB Cc1noc(C)c1S(=O)(=O)NC1CCN(c2cc(C(F)(F)F)ncn2)CC1 390831071 PLHJHTDLPQFOFA-UHFFFAOYSA-N 405.402 2.048 0 40 HEAB CCC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 408596896 TZWZILMIHWGLOR-ZDUSSCGKSA-N 404.916 2.045 0 40 HEAB Cc1ccc(OC[C@@]2(O)CN(Cc3cccc(OCCN(C)C)c3)CC[C@@H]2O)cc1 643550994 PHKZQPKWZFMHAK-ZEQRLZLVSA-N 414.546 2.312 0 40 HEAB CCn1nc(C(C)C)cc1C(=O)N1C[C@H](CC(N)=O)[C@H](OC(=O)c2ccccc2)C1 643586974 NTIMNDLEZMDUNW-QFBILLFUSA-N 412.490 2.199 0 40 HEAB Cc1c(NC(=O)N(C)Cc2nc(O)c3ccccc3n2)cccc1N1C(=O)CNC1=O 1625470930 UENGJASZQKJNBP-UHFFFAOYSA-N 420.429 2.364 0 40 HEAB CC(C)(C)c1cn2nc(OCC3CCN(S(=O)(=O)N4CCCC4)CC3)ccc2n1 1888897564 WWQGNZAFMAAROD-UHFFFAOYSA-N 421.567 2.458 0 40 HEAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1cccc(OC)c1 642439 HRRSOHGLXSZYMQ-JKALPCAWSA-N 420.490 2.417 0 40 HEAB FC(F)(F)c1cccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1 808252 RGBPBGGWEXXNPH-UHFFFAOYSA-N 410.400 2.307 0 40 HEAB CCOC(=O)C1CCN(C(=O)CCc2ccc(S(=O)(=O)NC(C)C)cc2)CC1 810079 LGNGSJDPOGFTHS-UHFFFAOYSA-N 410.536 2.108 0 40 HEAB COc1ccc(NC(=O)COC(=O)CNC(=O)COc2ccccc2)cc1Cl 3262368 NMAOHWQYVUOPDW-UHFFFAOYSA-N 406.822 2.026 0 40 HEAB COc1cc(NC(C)=O)c(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1OC 3324024 PBGFPCDDOVGSKX-UHFFFAOYSA-N 418.421 2.317 0 40 HEAB COCCn1c(SCC(=O)NCc2ccccc2)nc2c(c1=O)S[C@@H](C)C2 4108078 WGVCMFWNDHJZST-ZDUSSCGKSA-N 405.545 2.335 0 40 HEAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NC 4160491 ZNOOWLMAPXMCMJ-UHFFFAOYSA-N 404.536 2.295 0 40 HEAB C[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1 4191490 FHBVXELENHWMOR-SNVBAGLBSA-N 419.482 2.057 0 40 HEAB CCOC(=O)C1=NN(c2ccc(C)cc2)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12 4281893 KVTHYQGSNCKZAW-MJGOQNOKSA-N 407.426 2.301 0 40 HEAB COc1ccc(OC)c(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(F)cc4)c3n2)c1 6559285 AGSLYHHRBWXGSE-UHFFFAOYSA-N 409.377 2.031 0 40 HEAB C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 7007837 YVWIKFMSKNSJDV-CJNGLKHVSA-N 416.927 2.199 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)Oc3ccc(F)cc3)CC2)cc1 7814261 WVJJTTLKHVLWRO-HNNXBMFYSA-N 422.478 2.135 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)NCCn1nc(-c2ccco2)ccc1=O 8954735 CFFAQZNLXBUATB-UHFFFAOYSA-N 409.851 2.144 0 40 HEAB CCn1c(=O)n(CCC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c2ccccc21 10993033 AOSRJLYBSVNZSI-OAHLLOKOSA-N 415.515 2.494 0 40 HEAB CNC(=O)c1ccc(NC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1 11556879 SPWLGEDQLBJWHU-UHFFFAOYSA-N 406.368 2.301 0 40 HEAB Cc1ccc(NC(=O)CN2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)c(F)c1 12537082 WLIRAGLIQJXFSK-HXUWFJFHSA-N 413.449 2.199 0 40 HEAB CCN1C[C@@H](CN(C)S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)Oc2ccccc21 12538463 UAAKKNHZYYUBTP-CQSZACIVSA-N 417.487 2.040 0 40 HEAB Cc1cccc(C(=O)N[C@@H](C)C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c1 12787974 GSYQFWNXNJLLBL-LSDHHAIUSA-N 412.442 2.455 0 40 HEAB COCCCNC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC 12821584 RATMWTLHKKOXAU-UHFFFAOYSA-N 404.488 2.213 0 40 HEAB COc1cc(CNS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc(OC)c1OC 15335077 AVAOVHBAKQPSET-UHFFFAOYSA-N 420.487 2.100 0 40 HEAB COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=CC=NN1[C@H]2C(=O)c1ccccc1 17969608 YTMORUVLRVHJGM-BTHPGYMESA-N 401.422 2.292 0 40 HEAB biogenic CCN1C[C@@H](C(=O)N2CCC[C@H](c3cc(N(C)C)nc(-c4ccncc4)n3)C2)CC1=O 19526905 GSCBSCLRWAWIJL-ROUUACIJSA-N 422.533 2.179 0 40 HEAB COc1ccccc1-c1noc(CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)n1 22715362 HPMZHZOVCFZUDC-NRFANRHFSA-N 422.397 2.441 0 40 HEAB Cc1c(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)c(=O)n(-c2ccccc2)n1C 22902810 RJQVCZWQESKSEC-UHFFFAOYSA-N 411.439 2.392 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1F 22929649 ZAOBPRUSHUMDPY-IRXDYDNUSA-N 404.530 2.195 0 40 HEAB Cn1c([C@@H]2CCCN(S(C)(=O)=O)C2)nn(Cc2ccc(Cl)cc2Cl)c1=O 23141184 GXPLJUXWOBRHIT-GFCCVEGCSA-N 419.334 2.076 0 40 HEAB Cc1ccc(Cl)cc1N1CCN(CN2C(=O)C(=O)N(C3CCCC3)C2=O)CC1 23383577 DFEDTQVUEGDKPI-UHFFFAOYSA-N 404.898 2.461 0 40 HEAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 26790885 SCPBCLGBGNDSSQ-QGZVFWFLSA-N 423.494 2.362 0 40 HEAB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1Cc1nnnn1-c1ccccc1 29692959 KMNMQCOYVRMWER-SFHVURJKSA-N 423.473 2.342 0 40 HEAB COc1ccc(CN2CCN(C(=O)[C@H]3CCCN(c4ncccn4)C3)CC2)cc1F 32234296 NNSXCLYQHRKIOS-SFHVURJKSA-N 413.497 2.185 0 40 HEAB COc1ccc(N2C[C@H](C(=O)Nc3n[nH]c(-c4ccccc4OC)n3)CC2=O)cc1 32913568 UHVWPYQWGSEEBY-CYBMUJFWSA-N 407.430 2.481 0 40 HEAB NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1ccccc1C(=O)NC1CCCC1 35307858 JVETZWUHRSURAL-NRFANRHFSA-N 420.513 2.210 0 40 HEAB CNS(=O)(=O)c1cccc(NC(=O)C(=O)N[C@H]2CC(C)(C)Cc3oc(C)cc32)c1 41896626 FMLXWPYSJACMDW-INIZCTEOSA-N 419.503 2.265 0 40 HEAB O=C(Cn1cc(S(=O)(=O)N2CCCCC2)ccc1=O)Nc1cccc(Cl)c1 49410464 IXUCDZKLPIDUAM-UHFFFAOYSA-N 409.895 2.315 0 40 HEAB COc1cccc([C@H](NC(=O)N2CCN(C[C@@H]3CCCO3)CC2)c2nccn2C)c1 59291609 ZRPRQGJSHJZLTK-PMACEKPBSA-N 413.522 2.024 0 40 HEAB COCCNC(=O)C1CCN(c2nccn3nc(-c4cccc(OC)c4)cc23)CC1 67263438 UCNGQEJSSOPGFM-UHFFFAOYSA-N 409.490 2.384 0 40 HEAB Cc1noc(-c2ccnc(-n3cnc(C(=O)NCc4ccc5c(c4)OCO5)c3)c2)n1 71768366 KLJDTSDBAXZSDE-UHFFFAOYSA-N 404.386 2.284 0 40 HEAB CNc1nc([C@H]2CCCN2S(=O)(=O)c2ccccc2Cl)nc2c1CNCC2 72372369 BJGMHTWUZPMSKM-OAHLLOKOSA-N 407.927 2.343 0 40 HEAB Cc1c(C)c2ccc(OCC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)cc2oc1=O 72401483 JVALRLKOFHCBFH-MRXNPFEDSA-N 421.515 2.460 0 40 HEAB biogenic Cc1c(-c2ccccc2)n[nH]c1NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 89547775 UGPSNGHBEPVDLD-UHFFFAOYSA-N 420.516 2.436 0 40 HEAB O=C(Cn1nnc2ccccc21)Nc1cc(OCc2ccc3c(c2)OCO3)ncn1 90593653 UYRAXUMSHKMJJK-UHFFFAOYSA-N 404.386 2.168 0 40 HEAB COc1cccc(CN2C[C@H]3CCN(c4ncc(C)cn4)CC[C@H]3S2(=O)=O)c1 96145380 NCBJDHJIIGCYIQ-IEBWSBKVSA-N 402.520 2.224 0 40 HEAB O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)NCCc1nc2ccccc2[nH]1 96231687 SAXMPLLLDWIMSC-SFHVURJKSA-N 405.458 2.122 0 40 HEAB COC(=O)C(=O)[C@@H](C)C(=O)[C@H](C)c1nc(NC(=O)Nc2ccc(Cl)cc2)n[nH]1 104247848 PJEVBQPAYMGUAF-IUCAKERBSA-N 407.814 2.153 0 40 HEAB CS(=O)(=O)N(CCCC(=O)NCc1ccccc1)c1ccc2c(c1)OCCO2 113965549 VYUOQDIZQAJUMJ-UHFFFAOYSA-N 404.488 2.320 0 40 HEAB COc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCCO3)cc1N1CCCC1=O 223887897 GDZSTDHFHMQRHF-UHFFFAOYSA-N 418.471 2.072 0 40 HEAB CC[C@@H]1CCCCN1CCCNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225562386 OPAHMBTYFKIXQK-LJQANCHMSA-N 423.579 2.092 0 40 HEAB Cc1nc([C@@H]2CCN(C(=O)COc3ccccc3)C2)nc(C)c1CC(=O)NC1CC1 257288417 PUBZXJXGMMNINJ-QGZVFWFLSA-N 408.502 2.309 0 40 HEAB CN(C)c1ncc(CN2CCO[C@H](c3cc(CCOc4ccccc4)n(C)n3)C2)cn1 257335530 YKONWXUPCYIULK-QFIPXVFZSA-N 422.533 2.471 0 40 HEAB C[C@H](Oc1ccc2c(c1)OCO2)C(=O)NCc1nnc2n1C[C@H](C(F)(F)F)CC2 390831723 UJMIJPCZBRHHIE-WDEREUQCSA-N 412.368 2.215 0 40 HEAB O=C(CSCc1nc(O)c2c3c(sc2n1)CCC3)N[C@H](CC1CC1)C(=O)O 561922933 ALVVURJQDQNQNE-LLVKDONJSA-N 407.517 2.488 0 40 HEAB OC1CCN([C@H]2[C@H](NCc3ccc(F)cc3)C[C@@H](Oc3ccccc3)[C@@H]2O)CC1 585262409 RHUIXAGGGZPPKX-LUKWVAJMSA-N 400.494 2.321 0 40 HEAB Cc1nnc2ccc(N3CCCN(C(=O)c4cc(-c5ccccc5)on4)CC3)nn12 1775967439 RMXZHYURCVSRCJ-UHFFFAOYSA-N 403.446 2.440 0 40 HEAB COc1ccc(S(=O)(=O)N(CCO)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 923433 CPYDWEUOSAUBIE-UHFFFAOYSA-N 402.472 2.028 0 40 HEAB COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(Cc2ccc(Cl)cc2)c1=O 4103857 HTXMVYHUWQLXHX-UHFFFAOYSA-N 422.828 2.431 0 40 HEAB CCOC(=O)C1=C2S[C@H](C)C(=O)N2C(N)=C(C(=O)OC)[C@H]1c1ccc(C)cc1 4517184 UKDBELSQEUBIFU-DGCLKSJQSA-N 402.472 2.174 0 40 HEAB CC(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC(C)C)[C@@H]1c1ccc2c(c1)OCO2 4671031 QWYGVISYQCTGHW-YXTQBTIXSA-N 420.458 2.358 0 40 HEAB C[C@@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(F)c(F)c1F 5754787 HFIGZZQLIDXZCN-SECBINFHSA-N 405.332 2.453 0 40 HEAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)COc2ccc3ccccc3c2)c1 5858947 MNGSHDGGWOLBQM-UHFFFAOYSA-N 414.439 2.048 0 40 HEAB O=C(COc1ccc2c(c1)OCO2)Nc1cccc(S(=O)(=O)N2CCCC2)c1 6128787 BJHKREFTBMPUMH-UHFFFAOYSA-N 404.444 2.217 0 40 HEAB COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCN(C(C)=O)CC2)cc1 6238341 UXZMHZOFJMCGLD-UHFFFAOYSA-N 412.515 2.491 0 40 HEAB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)Nc1ccccc1 7779213 GROMUJCOLINITE-SFHVURJKSA-N 416.499 2.485 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cn4c(C)cccc4n3)CC2)cc1 8216992 XJXAHINPMAIMHE-UHFFFAOYSA-N 412.515 2.488 0 40 HEAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)C1=O 8312990 CVIVHRUIVNEDNT-GAJHUEQPSA-N 423.469 2.190 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3cccs3)C2)cc1 8990751 CJMUHZVCGFQZRQ-HNNXBMFYSA-N 421.544 2.424 0 40 HEAB O=C(NCCc1ccc(O)cc1)C(=O)Nc1ccccc1C(=O)NCc1cccnc1 8993247 WGASHTUKXRLHRR-UHFFFAOYSA-N 418.453 2.015 0 40 HEAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NC1CCCCC1 9304226 BZQGAXGWVOIMGR-UHFFFAOYSA-N 421.563 2.043 0 40 HEAB CS(=O)(=O)N1CCCc2cc(C(=O)COc3ccc(Cl)cc3C(N)=O)ccc21 9797877 BYVIKPWXBGBTBG-UHFFFAOYSA-N 422.890 2.413 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@@H](c2cccc(OC)c2)n2nnnc2N1 10232037 KDNGXWWLVQOHMX-QGZVFWFLSA-N 409.377 2.146 0 40 HEAB COc1cccc(-n2nnc3c(N4CCN(C(=O)c5cccs5)CC4)ncnc32)c1 10256446 UMDUXYSWLBSORY-UHFFFAOYSA-N 421.486 2.243 0 40 HEAB C[C@H](OC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(=O)N1c2ccccc2C[C@H]1C 11672074 LQHYUYRBSDWLPK-ATLSCFEFSA-N 410.470 2.237 0 40 HEAB COc1ccc(N2C(=O)CCC2=O)cc1S(=O)(=O)Nc1cccc(NC(C)=O)c1 12201314 HVDBBQMBEKWCSI-UHFFFAOYSA-N 417.443 2.108 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCc1ccccc1F)n2C 12602410 HZGMKPKYRRASDX-UHFFFAOYSA-N 418.494 2.212 0 40 HEAB CS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 13008649 VAEAAXGAXKQXDY-MRXNPFEDSA-N 403.508 2.034 0 40 HEAB O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccc2c(c1)OCCO2 19899407 AQTRGIVMUKTOCV-UHFFFAOYSA-N 413.499 2.417 0 40 HEAB Cc1cc(C)cc(N2C(=O)N(CC(=O)N3CCCCCC3)[C@@H]3CS(=O)(=O)C[C@H]32)c1 20848516 HXGHXLNWULCGNJ-RTBURBONSA-N 419.547 2.114 0 40 HEAB C[C@H]1CN(CCNC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)C[C@@H](C)O1 22612092 DHZJJVIEPUPUQM-CALCHBBNSA-N 406.486 2.225 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NC)cc1 25258854 PCAGRVLXXBUTBA-KDOFPFPSSA-N 403.504 2.378 0 40 HEAB O=C(NC[C@@H]1CCCO1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 26113054 AHXFJWZMNAGWAQ-FXAWDEMLSA-N 416.499 2.079 0 40 HEAB COc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)c(=O)n2N)c1 27526217 YTJQPXRMPOCZAH-UHFFFAOYSA-N 417.878 2.412 0 40 HEAB COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)C[C@@H]2OC(=O)c3ccccc32)cc1 32981964 MTGXHAQCKFMTIH-ACJLOTCBSA-N 418.471 2.240 0 40 HEAB CCOc1cc(CNC(C)(C)C)cc(I)c1OCC(N)=O 36612881 CZQBBGFTVHCVCL-UHFFFAOYSA-N 406.264 2.442 0 40 HEAB CCN(CC(=O)Nc1cccc(OC)c1)C(=O)Cn1nc(-c2cccs2)oc1=O 40024167 GMFLHBJWMFWKNS-UHFFFAOYSA-N 416.459 2.061 0 40 HEAB C[C@@H](NC(=O)NCc1ccc(C(=O)NCC(N)=O)cc1)c1ccc(OC(F)F)cc1 58198345 HZXIUZKYGBIQBB-GFCCVEGCSA-N 420.416 2.064 0 40 HEAB CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(C)CC4)ccn3n2)cc1 67262335 ZYXGFIRGMMEQRQ-UHFFFAOYSA-N 407.518 2.451 0 40 HEAB O=C(c1ccccc1)C1CCN(C(=O)NC[C@@H]([C@H]2CCOC2)N2CCOCC2)CC1 69950141 CYMCRIKGZFPMHE-SFTDATJTSA-N 415.534 2.028 0 40 HEAB COc1ccc(S[C@@H](C)C(=O)N2CCCC[C@@H]2CCNS(C)(=O)=O)cc1 72272902 KPWVMQPVSONWAR-LSDHHAIUSA-N 400.566 2.496 0 40 HEAB O=C(COc1coc(CN2CCOCC2)cc1=O)c1ccc(Br)cc1 72401748 KRQNBJUHCNSKLO-UHFFFAOYSA-N 408.248 2.496 0 40 HEAB CN(CC(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)C(=O)c1ccco1 96943463 KCJVTGUAZADHAN-FOWTUZBSSA-N 413.455 2.204 0 40 HEAB COC(=O)/C(=C/Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(OC)cc1 100025920 GSYAZWQKXNKIOB-PDGQHHTCSA-N 405.428 2.367 0 40 HEAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCN(C)c1ccccc1 223230796 SUWYWNQWTQHTLD-HXUWFJFHSA-N 419.547 2.492 0 40 HEAB CCc1ccc(N(CC(=O)NCCOc2cccc(OC)c2)S(C)(=O)=O)cc1 223786312 XMGBVMJMBUNSRW-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB O=S(=O)(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1 224378010 DLALPEDUWRUMQO-UHFFFAOYSA-N 424.544 2.219 0 40 HEAB Cn1c(=O)sc2cc(NS(=O)(=O)c3ccc4c(c3)sc(=O)n4C)ccc21 225073317 FFVNCIRSTXKSBV-UHFFFAOYSA-N 407.498 2.314 0 40 HEAB COc1ccc([C@H](C)NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 225560663 IKSHIJOCWRMJOZ-HNNXBMFYSA-N 404.488 2.207 0 40 HEAB COc1cccc(N([C@@H](C)C(=O)Nc2nnc(SC)s2)S(C)(=O)=O)c1 225802025 TXFMLBBLANMIKP-VIFPVBQESA-N 402.523 2.062 0 40 HEAB Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)CCc3ccc4[nH]c(C)nc4c3)C2)ncn1 257218972 DFBHJSIDKMJOPP-HSZRJFAPSA-N 422.533 2.392 0 40 HEAB Cc1cc(Nc2nc(C)cc(C)n2)cc([C@@H]2CN(C(=O)CN3CCCC3=O)CCO2)n1 257311306 UIVWCNWUSKEXJG-IBGZPJMESA-N 424.505 2.063 0 40 HEAB O=C(Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1)Nc1nc[nH]n1 409140262 QQPQVPHNLZRIGS-UHFFFAOYSA-N 405.399 2.859 0 40 HEAB O=S1(=O)CC[C@@H](NC(=S)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)C1 575425365 YUDASCCPWNNLHG-LLVKDONJSA-N 411.530 2.055 0 40 HEAB O=C1C[C@]2(COCCN(c3ncc4sccc4n3)C2)CN1Cc1cncs1 585103626 KUQYENZCGXSXSE-GOSISDBHSA-N 401.517 2.403 0 40 HEAB Cc1nc2c(c(N3CCN(c4ccc(=O)n(Cc5ccccc5)n4)CC3)n1)CCC2 2087043849 BUCDNLJOFOPSCN-UHFFFAOYSA-N 402.502 2.205 0 40 HEAB COC(=O)c1sc(NC(=O)c2nn(C)cc2Br)c(C(=O)OC)c1C 998095 ZKFFXBYYAUFAAQ-UHFFFAOYSA-N 416.253 2.378 0 40 HEAB CCOC(=O)c1cnc(S[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)nc1N 2221008 DHQJRNSUUXHNDN-GFCCVEGCSA-N 406.851 2.313 0 40 HEAB CCOc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3cc(OC)cc(OC)c3)c2=O)cc1 4033810 FYJXCQIABPMTAI-UHFFFAOYSA-N 411.414 2.194 0 40 HEAB COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccccc4F)nc32)cc1OC 4518784 BOTAVSYMRNZWCC-UHFFFAOYSA-N 409.377 2.031 0 40 HEAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2ccccc2)N2N=CC=C[C@H]32)cc1 5085002 NNKMCTUKLFSSFD-WTGUMLROSA-N 400.438 2.348 0 40 HEAB COc1ccc(CCNC(=O)CCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1 5353583 XVJBDLFAKAXFJX-FQEVSTJZSA-N 407.470 2.133 0 40 HEAB Cc1csc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1 6566395 SENJULWKKCRUAL-UHFFFAOYSA-N 413.546 2.203 0 40 HEAB O=C(CSc1nc2ccccc2o1)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 6589680 PCQWHRMTJYWILA-ZIAGYGMSSA-N 410.517 2.115 0 40 HEAB C/C=C/CN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccc(F)cc2)c(=O)n1C 8704233 KPLKYEVYAYZMQN-GJBLVYBDSA-N 410.453 2.417 0 40 HEAB O=C(Nc1ccc(O)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 9135252 BUXWYFUWLKPUCX-GFCCVEGCSA-N 418.500 2.436 0 40 HEAB CC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)cc1 9632213 OGUVBKNFWGCSBZ-JOCHJYFZSA-N 423.425 2.066 0 40 HEAB C[C@@H](Oc1ccccc1)C(=O)NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21 9822572 XYAYKJSMLSYIJW-QGZVFWFLSA-N 417.469 2.225 0 40 HEAB COc1ccc(-c2nc3n(n2)[C@H](C(=O)Nc2ccc4c(c2)OCCO4)CC(=O)N3)cc1 10153526 AXUQGGRCWXMBTO-HNNXBMFYSA-N 421.413 2.247 0 40 HEAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1S(=O)(=O)c1ccc2c(c1)CCCC2 10519071 DJGKGGJKYNFRGI-ZDUSSCGKSA-N 406.529 2.353 0 40 HEAB O=C(Cc1n[nH]c(=O)c2ccccc12)N1C[C@H]2CC[C@](O)(c3ccccc3F)[C@H]2C1 12122876 OKQCDJXEZMREKS-ZPBXOSQXSA-N 407.445 2.361 0 40 HEAB O=C(c1ccncc1)N1C(=O)c2cccc3c(S(=O)(=O)N4CCOCC4)ccc1c23 12293313 HEAWZQKAPUVYSR-UHFFFAOYSA-N 423.450 2.056 0 40 HEAB Cc1ccc(CC(=O)N[C@H](C)C(=O)N2Cc3ccccc3OC[C@@H]2CN(C)C)cc1 12366230 NMGWCAXGKIQVFX-NQIIRXRSSA-N 409.530 2.394 0 40 HEAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 12601060 NIFDBORMGPLQFI-IYBDPMFKSA-N 408.520 2.417 0 40 HEAB CCn1c(C)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c1C 12790447 JWCWFPGOKFBRDB-UHFFFAOYSA-N 405.520 2.280 0 40 HEAB CCOc1cc2c(cc1NC(=O)CNC1=NS(=O)(=O)c3ccccc31)O[C@H](C)C2 16303183 MHEKEABLWPIPRZ-GFCCVEGCSA-N 415.471 2.086 0 40 HEAB CCS(=O)(=O)N1CCc2ccc(NC(=O)COc3ccccc3OC)cc2C1 17316622 LVNYJLFFAZARNK-UHFFFAOYSA-N 404.488 2.421 0 40 HEAB CC(C)NC(=O)[C@@H]1C[C@@H](C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(C)C1 19449766 RBTNXVRBVQECEK-APWZRJJASA-N 411.543 2.071 0 40 HEAB CCN1CCN([C@H](c2ccccc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1 19528063 MEAANEKLVHGUIE-OAQYLSRUSA-N 406.490 2.177 0 40 HEAB COc1ccc2c(c1)OC1(CCN(C(=O)CCc3cc(Cl)no3)CC1)CNC2=O 19562939 SOPJDYOSOGLMDM-UHFFFAOYSA-N 419.865 2.453 0 40 HEAB Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 19577754 QBDHQTCYTJXUPZ-UHFFFAOYSA-N 402.520 2.157 0 40 HEAB CNc1nc([C@@H]2CCCCN2S(=O)(=O)c2ccccc2)nc2c1CN(C)CC2 19710413 ZXLRIJVSWNILHX-SFHVURJKSA-N 401.536 2.422 0 40 HEAB COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)N(C)C3CCCCC3)=C2)c1 20219947 SIOWQPWNQJMRQY-UHFFFAOYSA-N 421.519 2.358 0 40 HEAB Cc1ccccc1NC(=O)Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21 20418830 GKCMTCWDMNGFCS-UHFFFAOYSA-N 405.454 2.421 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)CSc1nc2ccccc2c2nc(C)nn12)C(=O)OC 21601731 SJXLNGXQGODULW-BZNIZROVSA-N 401.492 2.382 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)c1 21940639 CJWFDTODPFEFEA-QGZVFWFLSA-N 418.471 2.331 0 40 HEAB CCOC(=O)[C@@H]1CCCN(C(=O)COC(=O)/C=C/c2ccc(OC)c(OC)c2)C1 24038969 VDQBNWXKUUNRCS-XAVKZTDYSA-N 405.447 2.062 0 40 HEAB COC(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)CC[C@@]23C)s1 31892825 MOYGSSREXIYAKA-FQEVSTJZSA-N 413.455 2.472 0 40 HEAB CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 36614617 AGXGMFBKSWICIJ-UHFFFAOYSA-N 409.508 2.055 0 40 HEAB NC(=O)c1ccc(NC(=O)CCCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 40288099 CKIJOFRQHNDETL-UHFFFAOYSA-N 412.465 2.382 0 40 HEAB C[C@H]1C[C@H](C)CN(S(=O)(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)C1 57009333 AFLINRSWIMQPEG-HOTGVXAUSA-N 400.589 2.305 0 40 HEAB CN1CCN(CCCNC(=O)COc2ccc(Cl)cc2Br)CC1 61524648 JMCSODYZZJLLJV-UHFFFAOYSA-N 404.736 2.235 0 40 HEAB COc1ccc([C@@H](C)NC(=O)CN2CCC3(CC2)NC(c2ccccn2)=NO3)cc1 67317485 SDNRZQXKZGATDS-MRXNPFEDSA-N 409.490 2.041 0 40 HEAB CNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CN(C(=O)c2cnccn2)CCO1 72389036 XHMXHZHNGCIYEM-DEOSSOPVSA-N 416.481 2.344 0 40 HEAB O=C(CN1CCS(=O)(=O)[C@@H]2CCCC[C@@H]21)NCc1ccccc1OC(F)(F)F 84504818 NDBHHJBXZWLZJD-GOEBONIOSA-N 420.453 2.243 0 40 HEAB CN(C)CCNC(=O)C[C@@H]1CC2(CCN(C(=O)c3ccnnc3)CC2)c2ccccc21 96052895 LDMYAQZOTOVPPT-LJQANCHMSA-N 421.545 2.206 0 40 HEAB COc1ccc(-c2nn(CCCC(=O)N3C[C@@H](C)O[C@H](C)C3)c(=O)cc2OC)cc1 96100923 DADGIAIUOXBWNX-HZPDHXFCSA-N 415.490 2.344 0 40 HEAB CCc1c(C)nc2cc([C@H]3CCCN3C(=O)Cc3c(C)nc(C)nc3O)nn2c1O 100139232 QSUIJRHGPISLLY-QGZVFWFLSA-N 410.478 2.324 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2cc(C(=O)OC)ccc2C)c1 223836667 AVCKNBCHEXYTSK-UHFFFAOYSA-N 421.427 2.156 0 40 HEAB CS(=O)(=O)N1C[C@@H](C(=O)NCCOc2ccccc2)Oc2ccc(Cl)cc21 224477619 DNPCRYLETHHVCJ-KRWDZBQOSA-N 410.879 2.062 0 40 HEAB CCS(=O)(=O)Nc1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1 224562921 SGLOCZYUSLJNLC-UHFFFAOYSA-N 417.531 2.210 0 40 HEAB CCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O 248223358 ILADSGPWFWVNAD-UECWXEIQSA-N 419.481 2.155 0 40 HEAB COCCN1C(=O)Cc2c(C)nc([C@@]3(C)CCCN3C(=O)c3ccc(C)nc3)nc21 257214943 COAXGIWEIFOHDD-JOCHJYFZSA-N 409.490 2.175 0 40 HEAB CCN(CC)S(=O)(=O)N1CCO[C@@H](c2ccc(Nc3nc(C)cc(C)n3)cn2)C1 257307221 SXRZALSQSOTUMB-GOSISDBHSA-N 420.539 2.192 0 40 HEAB CC[C@H]1CCCCN1CCCNC(=O)CN(C)S(=O)(=O)c1ccc(OC)cc1 260843318 QHGMJRMVYGXTMD-KRWDZBQOSA-N 411.568 2.087 0 40 HEAB Cc1cccc(N2CCN(C(=O)[C@@H](C)NS(=O)(=O)c3ccc(F)cc3)CC2)c1C 408594394 QFYALVNSCHQZOL-QGZVFWFLSA-N 419.522 2.458 0 40 HEAB C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)n1nc(-c2cccnc2)ccc1=O 585219746 SGBHFFCXEBKBRM-SFHVURJKSA-N 403.486 2.211 0 40 HEAB O=S(=O)(NCC1(OCCO)CCSCC1)c1ccc(Br)s1 828765337 IJZRUYJKRJFMKD-UHFFFAOYSA-N 416.384 2.064 0 40 HEAB CS(=O)(=O)CCC(=O)N1CCC2(CC1)C[C@@H](C(=O)N1CCCC1)c1ccccc12 1565555388 ZSJNUTHQMPWJQO-GOSISDBHSA-N 418.559 2.091 0 40 HEAB C=CC(=O)N1CCC(C(=O)N2CCC(NC(=O)C(C)C)CC2)(c2ccccc2)CC1 1595825783 AWZSMTCGVPVSHZ-UHFFFAOYSA-N 411.546 2.496 0 40 HEAB CN1CCN(C(=O)c2ccc(CNC(=O)c3cccc4cc(O)ncc34)cc2)CC1 1630010102 GEIDIRGYDXGKAI-UHFFFAOYSA-N 404.470 2.258 0 40 HEAB Cc1nc(S(=O)(=O)N(C)C2CN(Cc3noc4ccc(Cl)cc34)C2)cn1C 1775972619 NWPHQDXRORIYQX-UHFFFAOYSA-N 409.899 2.028 0 40 HEAB Brc1cnc(N2CC[C@H](COc3ccc4nnc(C5CC5)n4n3)C2)nc1 1888890936 HWDIMBUQKIJBMH-NSHDSACASA-N 416.283 2.460 0 40 HEAB CC(C)(C)N1C(=O)OC2(CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C1=O 1888941657 UORMZWZFYGSRLU-UHFFFAOYSA-N 402.419 2.265 0 40 HEAB COC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 781215 QLYYLQABZNEKCI-UHFFFAOYSA-N 403.431 2.388 0 40 HEAB Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1 805051 LRUHBAFPXRZITA-UHFFFAOYSA-N 417.531 2.403 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4n3C)CC2)cc1 1370907 IHNSVWXSMUJYDN-UHFFFAOYSA-N 413.503 2.043 0 40 HEAB Cc1cn2c3c(=O)n(CCCc4ccccc4)c(=O)n(C)c3nc2n1C[C@H]1CCCO1 4386520 BDEKRVLRKKVHDF-GOSISDBHSA-N 421.501 2.270 0 40 HEAB Cc1cccc(C)c1NC(=O)C[S@](=O)CC(=O)NC[C@@H]1OCCc2ccccc21 4906646 WXARLYQKBMWWBK-SLQAJWMNSA-N 414.527 2.421 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CCC3)cc1F 5136855 VTWBTKOWPXBZSH-UHFFFAOYSA-N 414.480 2.347 0 40 HEAB COC(=O)c1cc(N[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc(C(=O)OC)c1 6831767 SSNVWPYFFWTNKV-QGZVFWFLSA-N 412.398 2.012 0 40 HEAB O=C(CCC(=O)c1ccccc1)OCc1cccc(S(=O)(=O)N2CCOCC2)c1 7396166 OHFCDSKFDCHDJQ-UHFFFAOYSA-N 417.483 2.414 0 40 HEAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)Nc1cccc(Br)c1 8007216 RWPASEXGMIQNKZ-UHFFFAOYSA-N 414.259 2.460 0 40 HEAB CN(C)CCNC(=O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 8091165 RQQIBTZTKFVMAB-UHFFFAOYSA-N 422.573 2.378 0 40 HEAB CCn1c(SCC(=O)NCCc2cccs2)nc2cc(S(N)(=O)=O)ccc21 8719854 CVLLSWFYLRZSLG-UHFFFAOYSA-N 424.573 2.216 0 40 HEAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)c1c[nH]c(C(=O)N2CCCC2)c1 9314791 HPIMMDMBZCGBTH-QHCPKHFHSA-N 420.469 2.217 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@H](c2ccc(F)cc2)n2nnnc2N1 10231880 HUXUVCQTMMRXCP-KRWDZBQOSA-N 409.377 2.146 0 40 HEAB Cc1ccccc1NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 11114289 KAQBYVAWNHKKGK-UHFFFAOYSA-N 413.543 2.429 0 40 HEAB CC(=O)c1c(C)nn(CC(=O)N2CCC(c3cc4nc(C)cc(O)n4n3)CC2)c1C 12134171 MUGQELFKAOJFPO-UHFFFAOYSA-N 410.478 2.165 0 40 HEAB COc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)NC3CCCC3)CC2=O)c(OC)c1 12851817 VMWMRYIYKWDTGH-UONOGXRCSA-N 404.463 2.047 0 40 HEAB CC(=O)NCCNC(=O)COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 12950610 QPCOXNHVMDTXHZ-UHFFFAOYSA-N 400.275 2.133 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCCN1CCCCCC1)c1ccc(Cl)cc1 13672563 OKWAOBWDFAHKSC-UHFFFAOYSA-N 401.960 2.488 0 40 HEAB CCc1[nH]c(C(=O)O[C@H](C(=O)N2CCOCC2)c2ccccc2)c(C)c1C(=O)OC 17726900 PYTIXWPUXHIPDU-IBGZPJMESA-N 414.458 2.429 0 40 HEAB COc1ccc([C@@H](CC(=O)N2CCOCC2)N(C)S(=O)(=O)c2ccccc2)cc1 19936145 ZJYDQRDCJJPFNX-HXUWFJFHSA-N 418.515 2.306 0 40 HEAB O=C(CN1CCN(CCO)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 20130985 PVBVFCAECMMVBT-UHFFFAOYSA-N 401.894 2.119 0 40 HEAB COc1ccc(CCNC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1 20239244 GJOVZJVWPRHLFZ-OAHLLOKOSA-N 406.504 2.217 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@@H](C)C(=O)NCC(C)C)n2c1 22069527 AUDONVOLGYDBDJ-ZDUSSCGKSA-N 413.569 2.013 0 40 HEAB O=C(CSc1nnc(-c2ccccc2F)o1)NN1C(=O)NC2(CCCCC2)C1=O 23805690 PEBBJZZDXFMVGV-UHFFFAOYSA-N 419.438 2.254 0 40 HEAB C[C@@H](C1CC1)N(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1 24673392 HLEVACHMTBNWDY-KRWDZBQOSA-N 415.559 2.293 0 40 HEAB COC(=O)c1cccc(NC(=O)CSc2nnc(Cc3ccccc3F)n2N)c1 24836735 DUGSZSYKEHQZOY-UHFFFAOYSA-N 415.450 2.239 0 40 HEAB Cc1ccc(C)c(C(=O)c2ccccc2C(=O)N2CCC3(CC2)NC(=O)NC3=O)c1 27094103 YFAMBGORIDFTHU-UHFFFAOYSA-N 405.454 2.349 0 40 HEAB CC1=C[C@@H](CNC(=O)c2cncnc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCOCC1 30880988 AFINJYGILZNHKI-BJLQDIEVSA-N 400.523 2.310 0 40 HEAB biogenic,in-vitro C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C(=O)NCCc1c[nH]c2ccccc12 32124306 WXILLNSUHSSQCV-WMZOPIPTSA-N 418.497 2.384 0 40 HEAB biogenic CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Oc1ccc(NC(C)=O)cc1 32988068 KCPPLKRCLJSDFT-IBGZPJMESA-N 402.472 2.327 0 40 HEAB NC(=O)c1cc(Cc2ccccc2)sc1NC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 35897716 ZHGQTJCERAMWRP-UGUYLWEFSA-N 400.456 2.255 0 40 HEAB CCN(CC)c1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCOCC2)cn1 40142445 NFZZSCPWMPHLDG-UHFFFAOYSA-N 424.548 2.263 0 40 HEAB CCCS(=O)(=O)N1CCCC[C@H]1C(=O)NCC(=O)Nc1c(C)cc(C)cc1C 40150843 FZWITGODQBSVRL-KRWDZBQOSA-N 409.552 2.261 0 40 HEAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1NS(C)(=O)=O 43523357 CMGOUEKYROANSP-ZDUSSCGKSA-N 410.517 2.261 0 40 HEAB CCn1c(=O)c2sccc2n(CC(=O)Nc2cc(Cl)ccc2C(=O)OC)c1=O 57478772 XTJYNZPZKUTMSZ-UHFFFAOYSA-N 421.862 2.323 0 40 HEAB COCc1nc(OC)c2c(C)c(C(=O)N(C)C[C@@H]3CCN(C(C)=O)C3)sc2n1 89567497 FTJVKLOXRXZBJE-ZDUSSCGKSA-N 406.508 2.095 0 40 HEAB CN(C)[C@H](CNS(=O)(=O)c1ccccc1Cn1cncn1)c1cccc(F)c1 95465335 AVBZELPSPPTXMI-GOSISDBHSA-N 403.483 2.047 0 40 HEAB CC1(C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc4c(=O)nc[nH]c4cc3F)cc21 95944022 PMJLYCBHHXUBBY-UHFFFAOYSA-N 402.407 2.093 0 40 HEAB CN(C)C(=O)c1ccc(NC(=O)CN2CCOC[C@H]2CC(=O)c2ccccc2)cc1 95975612 ULDRHAARWQAVLX-HXUWFJFHSA-N 409.486 2.301 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H]3CCCO3)cc2)cc1OC 223990066 MWLJJTWFJWMMTK-MRXNPFEDSA-N 420.487 2.413 0 40 HEAB CCOc1ccccc1CCCNS(=O)(=O)c1nnc(NC(=O)C(C)C)s1 224189671 SILPVQAALJMAMM-UHFFFAOYSA-N 412.537 2.442 0 40 HEAB Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1N(C)S(C)(=O)=O 225014108 VEMSBWWHRYCTDG-UHFFFAOYSA-N 403.504 2.480 0 40 HEAB C1=CC[C@@H]([C@@H]2N=C3NCN(CCN4CCOCC4)CN3c3nc4ccccc4n32)CC1 226313214 PPLXVXULBDMRMN-WIYYLYMNSA-N 421.549 2.220 0 40 HEAB O=S(=O)(NC[C@](O)(c1ccoc1)c1cccs1)c1ccc2c(c1)OCCO2 238812434 APZNNAMEUHEXEE-SFHVURJKSA-N 407.469 2.327 0 40 HEAB CC1CCN(CCC(=O)N2CCO[C@@H](c3ncncc3-c3ccnc(N)c3)C2)CC1 257235510 GYDYSBORZLBUMC-LJQANCHMSA-N 410.522 2.143 0 40 HEAB O=C(Cn1ccc(O)nc1=O)N1CCCC[C@H]1c1ncc(Cc2ccccc2F)o1 257264271 LTRQCKQOXBBOQO-KRWDZBQOSA-N 412.421 2.421 0 40 HEAB Cn1cnc(S(=O)(=O)N2CCC3(CC2)Oc2c(O)cccc2[C@H]2OCCC[C@@H]23)c1 257314292 UWFXLYRUROYPRE-MAUKXSAKSA-N 419.503 2.209 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)COc2ccc(C)cc2)cc1 260772810 WQTUBKKQRUCYOS-MRXNPFEDSA-N 406.504 2.208 0 40 HEAB COC[C@H](C)NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 408613325 WHGCCGRSJIQUHB-INIZCTEOSA-N 406.504 2.183 0 40 HEAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCCCOC(C)C)c(Cl)c1 409387385 QABZWRWIKUTZHB-UHFFFAOYSA-N 406.932 2.337 0 40 HEAB COc1cc(CNC[C@@]2(O)CCN(c3ccccn3)C2)ccc1OCCCN(C)C 585273939 TZXPHMDEVWFKSJ-QHCPKHFHSA-N 414.550 2.152 0 40 HEAB CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1nnn(-c2ccccc2)c1C 607662304 FWGIGYXWOWSCIK-IBGZPJMESA-N 402.458 2.144 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)N3CCC[C@H](COc4ccncc4)C3)cc21 1775971724 UEILWSLPRAWWMD-AWEZNQCLSA-N 403.460 2.006 0 40 HEAB CCn1cc(S(=O)(=O)N2C[C@@H]3CCC[C@@]3(COc3ncnc(C)c3C)C2)nc1C 1888901113 PBOKUZNEUXBAHJ-PXNSSMCTSA-N 419.551 2.488 0 40 HEAB CCC(CC)NC(=O)[C@@H]1C[C@@]2(CO1)CN(Cc1ncc(C(F)(F)F)[nH]1)CCO2 2056226050 IQZBHGKFWLATTG-GUYCJALGSA-N 404.433 2.093 0 40 HEAB COC(=O)C1=CC(=O)N2C(=NC(C)=C(C(=O)OC)[C@H]2c2cccc(OC)c2)S1 1441842 NNYHUGCEGZOXEX-MRXNPFEDSA-N 402.428 2.185 0 40 HEAB O=C(COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)NCc1ccc(Cl)cc1 3296912 VPMOIIBUFGMNRL-ZHACJKMWSA-N 422.890 2.090 0 40 HEAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)N(CC)CC)c2ccccc21 4272488 GDLPBCZIQVJGGD-UHFFFAOYSA-N 407.536 2.152 0 40 HEAB C[C@@H](Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 7814306 WKNTVODGZIMMLY-CQSZACIVSA-N 410.442 2.265 0 40 HEAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1cn2ccccc2n1 8279351 MFHAJVXPDKFYHS-UHFFFAOYSA-N 412.515 2.368 0 40 HEAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCCc1ccc(S(N)(=O)=O)cc1 8490534 UFOOSAFNRRFONG-UHFFFAOYSA-N 418.906 2.454 0 40 HEAB Cc1ccc(NCCn2c(C)c(C)n3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1Cl 9763923 WTQIBLGVCIFDLU-UHFFFAOYSA-N 414.897 2.377 0 40 HEAB O=C(c1ccc(F)cc1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 9851714 OOYWOCVRECRERF-UHFFFAOYSA-N 417.448 2.371 0 40 HEAB CC[C@@H](C)N(C(=O)CSc1nnc(NC(C)C)s1)[C@@H]1CCS(=O)(=O)C1 9921923 GWAWXHFYNABYKJ-VXGBXAGGSA-N 406.599 2.265 0 40 HEAB CCN(c1ccc(OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1)S(C)(=O)=O 10010024 PLPXTHDOPGOJBY-UHFFFAOYSA-N 405.476 2.448 0 40 HEAB Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(F)cc3)nnc1n2CCc1ccccc1 10967311 ODAUPPHGHPBDBV-UHFFFAOYSA-N 404.405 2.120 0 40 HEAB CCOc1ccc(OCC)c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1 11360107 XCTRIBAGQVAIQC-UHFFFAOYSA-N 404.444 2.267 0 40 HEAB CC(C)c1ccc(-c2nnc(NC(=O)Cn3cnc4c(cnn4C)c3=O)s2)cc1 11743574 FZLYMHYNNWQBAL-UHFFFAOYSA-N 409.475 2.411 0 40 HEAB CCc1ccccc1NS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1OC 11858330 UFXVURDKNAYMAU-UHFFFAOYSA-N 424.500 2.125 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)O[C@H](C)C(=O)N2CCCCC2)C(C)C)cc1 14235404 KLLMWOQDLJMKOT-SJLPKXTDSA-N 410.536 2.242 0 40 HEAB COc1cccc([C@@H]2CN(C(=O)CN3C[C@H](C)O[C@H](C)C3)C[C@H]2c2csnn2)c1 19497432 TUXGCXQZIJEYIK-QGWWYQLQSA-N 416.547 2.366 0 40 HEAB Cc1nc([C@@H]2CCCCN2C(=O)COc2ccccc2)ncc1C(=O)N1CCOCC1 19751836 QLNIPMQVBFHJGT-FQEVSTJZSA-N 424.501 2.390 0 40 HEAB O=S(=O)(NC[C@@H](c1ccc(Cl)cc1)N1CCOCC1)c1ccc2c(c1)OCO2 19819914 PIXNKPMDBHTMFR-KRWDZBQOSA-N 424.906 2.421 0 40 HEAB CCN1C(=O)C(=C(C)NC[C@H](c2ccc(OC)cc2)N(C)C)C(=O)N(CC)C1=S 21577264 NJNUKJBVJFLPLS-QGZVFWFLSA-N 418.563 2.157 0 40 HEAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2sccc2C(N)=O)C1=O 21741101 AYPFARCHGAECJJ-SFHVURJKSA-N 420.878 2.296 0 40 HEAB Cc1ccccc1CN1CCN(C(=O)CCN2C(=O)NC3(CCCCC3)C2=O)CC1 23639026 HINGMIRRSMXKRW-UHFFFAOYSA-N 412.534 2.284 0 40 HEAB O=C(COc1ccc(Cl)cc1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 24527957 UBDYFHTZCXPAFE-UHFFFAOYSA-N 412.877 2.300 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(C(=O)COc3ccc(F)cc3F)CC2)cc1 24568753 IHFULWCCRMOGPO-UHFFFAOYSA-N 403.429 2.435 0 40 HEAB COc1ccc(C(=O)N[C@H](C)CN2CCCCC2)cc1S(=O)(=O)N1CCCC1 27740021 HLGKKXONYPKAGO-MRXNPFEDSA-N 409.552 2.084 0 40 HEAB CC1CCN(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)CC1 28069379 CBHAAWVJORSPNR-QGZVFWFLSA-N 413.609 2.387 0 40 HEAB COc1cc(C(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc(OC)c1OC 30655241 UVYWELVGBVYGEP-UHFFFAOYSA-N 413.474 2.276 0 40 HEAB O=C(O)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)Nc3cccc4cccnc34)cc2)C1 32083855 YRTIZRXKSGPQOM-CQSZACIVSA-N 411.439 2.473 0 40 HEAB O=S(=O)(c1ccc(-c2ccc(S(=O)(=O)n3ccnc3)cc2)cc1)n1ccnc1 41096879 YTTWOTYKYRUOPS-UHFFFAOYSA-N 414.468 2.221 0 40 HEAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2c1[C@@H](c1ccc(S(C)(=O)=O)cc1)CC(O)=N2 71282633 OYBHZQWZSSOMRJ-DZGCQCFKSA-N 423.516 2.078 0 40 HEAB CC(C)[C@H](C(=O)NCCCNC(=O)c1cccc(Br)c1)N1CCCC1=O 72069414 RSGFBOLOPIRKKK-QGZVFWFLSA-N 424.339 2.332 0 40 HEAB CC(C)NC(=O)C[C@@H](C)NC(=O)[C@@H](C)NC(=O)c1ccc(Br)s1 72297623 JBJNGPWUGMCSDJ-NXEZZACHSA-N 404.330 2.048 0 40 HEAB Cc1csc(NC(=O)[C@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2ccccc2O3)n1 72326731 SKWQDOHJNXYJTL-RNODOKPDSA-N 414.487 2.310 0 40 HEAB O=C(Nc1nc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)co1)C1CC1 77196547 ZAAKAYYLICTGHM-UHFFFAOYSA-N 409.368 2.399 0 40 HEAB COCCN1C(=O)c2ccccc2[C@@H](C(=O)N[C@@H](C)C(=O)OC)C12CCCCC2 95471351 OCDWOEGJEMRUPL-YJBOKZPZSA-N 402.491 2.253 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)C[C@@H]1NC(=O)N(Cc3ccccc3)C1=O)CC2 96221829 HAQKCMYGTGJKPX-SFHVURJKSA-N 423.469 2.099 0 40 HEAB biogenic CN(C)C(=O)[C@]12CCCN(C(=O)Nc3ccccc3)C[C@H]1CN(Cc1cnn(C)c1)C2 96251296 DOOJHVZTQDIPMS-XXBNENTESA-N 424.549 2.254 0 40 HEAB CCC(=O)N1CCCN(CC(=O)N(C)Cc2cc(Br)cs2)CC1 97504647 CGFSGGOYKLDDTD-UHFFFAOYSA-N 402.358 2.413 0 40 HEAB Cc1nc(C)n(CCC(=O)N2CCC[C@@H](c3cc4nc5c(c(O)n4n3)CCCC5)C2)n1 100138591 KCAXHDDYVINHSD-MRXNPFEDSA-N 423.521 2.318 0 40 HEAB COc1cc(CN2[C@H]3CC[C@H]2c2cnc4cc(C)nn4c2C3)ccc1OCC(N)=O 100141100 WHUDUJDFDMTAPT-RDJZCZTQSA-N 407.474 2.172 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102082142 NTTIJXLYWSCCKG-RRPLIXCASA-N 408.454 2.243 0 40 HEAB O=C(NC1CC1)c1c(NC(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)O)sc2c1CCCC2 102339693 OWPMGUFZDWXSHE-RKLWJJNISA-N 404.488 2.336 0 40 HEAB C[C@@](O)(CNC(=O)c1ccccc1S(=O)(=O)C(F)F)c1ccc2c(c1)OCO2 206703885 IGZLMBRIZBXILT-GOSISDBHSA-N 413.398 2.049 0 40 HEAB COc1ccc([C@H](O)CNS(=O)(=O)c2cc(Cl)ccc2OC)cc1OC 211088589 BFWYMQNHKFKJNC-CYBMUJFWSA-N 401.868 2.378 0 40 HEAB COC(=O)C1CCN(C(=O)CN2c3ccccc3-c3ccccc3S2(=O)=O)CC1 219155039 KTCKEKPAYPVPEG-UHFFFAOYSA-N 414.483 2.274 0 40 HEAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(-n2cnnc2)c1C 223043849 IDXFFIYQYBNDTH-RBUKOAKNSA-N 411.535 2.412 0 40 HEAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NC[C@@H]2CCCO2)cc1OC 223719283 AMLCDDQXKHOMHS-BQGMYUGNSA-N 400.431 2.363 0 40 HEAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCN1CCCCCC1 223739529 IJHYYHSQYMMNCU-QGZVFWFLSA-N 411.568 2.232 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)COc2ccccc2)cc1N1C(=O)CCC1=O 223967626 DOMVRWMLBUPKNJ-AWEZNQCLSA-N 418.471 2.094 0 40 HEAB COc1ccc(N(CC(=O)NCCOc2cc(C)cc(C)c2)S(C)(=O)=O)cc1 224063598 JGUQVHXSLCWACL-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB COc1ccc(Cl)cc1NC(=O)C(=O)NCC1CCN(C2CCOCC2)CC1 225565713 OFEYKCNBOAWZSA-UHFFFAOYSA-N 409.914 2.294 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccccc3C[C@H]2C)cc1OC 260828236 NAZBQVVLJNDJGH-CQSZACIVSA-N 404.488 2.302 0 40 HEAB O=C(c1ccc(C(F)(F)F)nc1)N1CCC(n2c(O)nc3ncccc3c2=O)CC1 390829918 HLXZUCBZMJIXAC-UHFFFAOYSA-N 419.363 2.388 0 40 HEAB CCC[C@@H]1N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2C(C)=C1C(=O)OCC 408729663 CXQNDKZAEFRQSE-BQGMYUGNSA-N 400.500 2.343 0 40 HEAB O=C(NCc1ccc2c(c1)CCS2(=O)=O)[C@@H]1CCCN(C(=O)c2ccccc2)C1 531552264 FANJZMGOXYTOGH-LJQANCHMSA-N 412.511 2.185 0 40 HEAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(C[C@@H]4NC(=O)NC4=O)cc3)CC2=O)c1C 535830292 XTDWNLBLHNXYLB-WMZOPIPTSA-N 420.469 2.046 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)c1 575425523 ZMRPDQYNAYBCCU-HNNXBMFYSA-N 411.501 2.086 0 40 HEAB CC(=O)N1CCN(CC2(O)CCCCCC2)C[C@](O)(COc2ccc(F)c(C)c2)C1 585284723 ZFZOQXRYAPWVHJ-HSZRJFAPSA-N 422.541 2.493 0 40 HEAB NC(=O)C[C@H]1CN(C(=O)CCOc2ccccc2F)C[C@H]1OC(=O)c1ccccc1 643587247 ZSNDOGYWNRFXKS-QFBILLFUSA-N 414.433 2.154 0 40 HEAB Cc1ccc(C(=O)N2CCN3C(=O)OC4(CCN(c5ccnc(C)n5)CC4)[C@H]3C2)cc1 1549160730 AZXPRMPHMFUTGL-LJQANCHMSA-N 421.501 2.409 0 40 HEAB Cc1cc(C)n(-c2cc(OCC3CCN(C(=O)c4cccnc4O)CC3)ncn2)n1 1775974754 OKXOXRYQJBVKDH-UHFFFAOYSA-N 408.462 2.311 0 40 HEAB Cn1c(N2C[C@H]3CN(S(=O)(=O)N4CCCCCC4)C[C@H]3C2)nc2ccccc21 1888904041 BIGGNGJPKJIVKM-CALCHBBNSA-N 403.552 2.062 0 40 HEAB Cc1ccc2[nH]c(SCC(=O)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)nc2c1 2657240 OWDKCONGTYRQRK-UHFFFAOYSA-N 421.482 2.327 0 40 HEAB CCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccc(Cl)cc1 4341650 QTHBOVPTJUVISZ-UHFFFAOYSA-N 405.867 2.240 0 40 HEAB aggregator CCOc1cc([C@H]2C(C(N)=O)=C(C)N=C3N=NNN32)cc(Br)c1OC 4368730 CHYGJULGVVNJJU-LBPRGKRZSA-N 409.244 2.214 0 40 HEAB O=C(NCc1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 5005575 PJAKCGAQTNVVIR-OAHLLOKOSA-N 416.528 2.408 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)N2CCc3ccccc32)cc1C 5229275 DFTMEJJDHCHNLU-MRXNPFEDSA-N 416.499 2.103 0 40 HEAB CN1CCN(S(=O)(=O)c2ccc(N3CCC(Cc4ccccc4)CC3)nc2)CC1 5825295 DFFOLEJBNQBSLZ-UHFFFAOYSA-N 414.575 2.477 0 40 HEAB O=C(CSc1nc2ccccc2n1-c1ccccc1)N[C@@H]1CCS(=O)(=O)C1 5983718 HNPHTDQPOWXVIQ-CQSZACIVSA-N 401.513 2.421 0 40 HEAB COc1ccc(OCC(=O)N(Cc2cccc(OC)c2)[C@@H]2CCS(=O)(=O)C2)cc1 6810908 MLSFTUONEYVPPA-QGZVFWFLSA-N 419.499 2.299 0 40 HEAB C[C@H](Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 7814305 WKNTVODGZIMMLY-AWEZNQCLSA-N 410.442 2.265 0 40 HEAB NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCc1ccc(F)cc1 8077555 GPJPZDMSBPSWRN-SFHVURJKSA-N 401.438 2.045 0 40 HEAB O=C(C[C@H]1SC(N2CCOCC2)=NC1=O)Nc1ccc(OC(F)(F)F)cc1 8295079 QYBCCVGGTHNJEF-GFCCVEGCSA-N 403.382 2.244 0 40 HEAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4CC4)s3)cc2)C[C@@H](C)O1 9647161 JJBHWKNMDFADSS-VXGBXAGGSA-N 422.532 2.466 0 40 HEAB CCN(c1ccc(OCC(=O)Nc2ccccc2C(=O)OC)cc1)S(C)(=O)=O 10010020 WHKFOOUKCSVMHQ-UHFFFAOYSA-N 406.460 2.277 0 40 HEAB COC(=O)c1ccccc1NC(=O)CSc1nc(C)cc(N2CCOCC2)n1 10383753 GSELDSXYTMCZEN-UHFFFAOYSA-N 402.476 2.139 0 40 HEAB Cc1ccccc1Cn1cnc2c(cnn2CCNC(=O)Cc2cccs2)c1=O 12072174 UVSRRHDZBTYIAR-UHFFFAOYSA-N 407.499 2.370 0 40 HEAB O=C(CCc1nc2ccccc2[nH]1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12748372 DXYANBLTWFAYOB-UHFFFAOYSA-N 414.487 2.155 0 40 HEAB C[C@H](OC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 12912183 VZUPNTLHSACWEW-VIFPVBQESA-N 412.427 2.084 0 40 HEAB NC(=O)[C@@H]1CC(C(=O)Nc2ccc(N3CCCCC3)nc2)=NN1c1ccc(F)cc1 12981530 VJNYMYYVCCRGBD-SFHVURJKSA-N 410.453 2.270 0 40 HEAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)NCC3CCCCC3)C2=O)cc1OC 13039518 OHHPXQSQWCWURR-OAQYLSRUSA-N 403.479 2.167 0 40 HEAB CN(C)c1ccc(C(=S)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1 13733250 OFPRWEPHJFKYFQ-FQEVSTJZSA-N 411.527 2.412 0 40 HEAB COc1ccc(C(=O)NCCNC(=O)c2ccc(NC(=O)C3CC3)cc2)c(OC)c1 13854775 ZIWSGISOEZYIBP-UHFFFAOYSA-N 411.458 2.212 0 40 HEAB CCn1cncc1C(=O)N[C@H](Cc1cc(=O)[nH]c(N2CCCC2)n1)c1ccc(F)cc1 19578499 TYOONRSZMYWQOU-GOSISDBHSA-N 424.480 2.439 0 40 HEAB CCN(C(=O)Cn1nc(C)nc1C)[C@@H]1CCO[C@H](c2ccc(C(=O)N(C)C)cc2)C1 19712717 NUKPHYJTTYYDNX-UXHICEINSA-N 413.522 2.366 0 40 HEAB COc1ccc(C)cc1Nc1nc(N)nc(CN2CCN(C(=O)c3ccco3)CC2)n1 20018835 YAXPZKFWVAZZIA-UHFFFAOYSA-N 423.477 2.065 0 40 HEAB CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)N[C@H](C)c2ccccc2)c1 21869003 VFFWJFSOVRNMOG-CABCVRRESA-N 404.488 2.408 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2ccc(N(C)C)nc2)cc1 22419196 VULOPNIIUQTCRZ-SFHVURJKSA-N 420.535 2.488 0 40 HEAB CN1CCN([C@@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)c2ccsc2)CC1 22766160 ARGCNPZIXLTORD-SFHVURJKSA-N 420.966 2.123 0 40 HEAB O=C1N[C@@]2(CCc3ccccc3C2)C(=O)N1CN1CCN(c2ccccc2F)CC1 23408548 XOYXAVNGQVCMFU-HSZRJFAPSA-N 408.477 2.385 0 40 HEAB O=C(c1cnc2n(c1=O)CCS2)N1CCN(Cc2cccc3ccccc23)CC1 23761927 IFRQQYVEOMCOCH-UHFFFAOYSA-N 406.511 2.460 0 40 HEAB CS(=O)(=O)Nc1ccccc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21 24894022 DJEZPIVCRZOLDG-UHFFFAOYSA-N 409.851 2.076 0 40 HEAB Cc1oc(-c2cccs2)nc1CC(=O)N1CCN(CC(=O)N2CCCCC2)CC1 28331412 LNYCKJWLXTYSRA-UHFFFAOYSA-N 416.547 2.411 0 40 HEAB Cc1cnc2c(S(=O)(=O)N3CCN(CC(=O)Nc4ccccc4)CC3)cccc2c1 29382530 KZDLRQBNSASQAL-UHFFFAOYSA-N 424.526 2.488 0 40 HEAB O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCC[C@@H]1c1ccncc1 32954918 FBKRPSNLNLORRM-LJQANCHMSA-N 400.504 2.241 0 40 HEAB NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCc1ccc(F)cc1 33028545 GPJPZDMSBPSWRN-GOSISDBHSA-N 401.438 2.045 0 40 HEAB COC(=O)C1=C(C)[C@@](C(C)=O)(C(=O)OC)N(C)C(C)=C1c1ccc(OC)cc1OC 33690997 DNXUOSYYVIFMCX-JOCHJYFZSA-N 417.458 2.371 0 40 HEAB Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)no1 34858761 JSPBTKZNACFOJZ-UHFFFAOYSA-N 414.487 2.081 0 40 HEAB CC(C)NC(=O)CN1CCN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1 35413526 AKUZEVGFJKWXKT-UHFFFAOYSA-N 414.531 2.283 0 40 HEAB CN(C)C(=O)CN1CCN(C(=O)c2cc(-c3cccnc3)nc3ccccc23)CC1 36395136 IVNQTWBWXQXCAW-UHFFFAOYSA-N 403.486 2.143 0 40 HEAB COc1ccc(CN(C)C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1 38772277 SIUKAEHWYFAQLC-UHFFFAOYSA-N 409.483 2.106 0 40 HEAB CN(C)C(=O)c1ccc(NC(=O)[C@@H]2CS[C@H](Cc3ccccc3F)C(=O)N2)cc1 40057514 AXZFTNCKQNEWRI-ZWKOTPCHSA-N 415.490 2.309 0 40 HEAB COC(=O)CN(Cc1ccccc1Cl)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 40146412 NRGMMCFQPSCAKS-UHFFFAOYSA-N 424.906 2.406 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)N1CCC(C(=O)Nc2nccs2)CC1 44226990 ALCSACLVKRSTHO-UHFFFAOYSA-N 415.518 2.031 0 40 HEAB COc1ccc(S(=O)(=O)c2cnc(N3CCSCC3)nc2N)cc1Cl 49007303 HMJPXCDNIKDNPU-UHFFFAOYSA-N 400.913 2.107 0 40 HEAB CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCN(CCOc2ccccc2)CC1 60440363 USZKRBLGLXCYNS-HSZRJFAPSA-N 407.514 2.183 0 40 HEAB COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)NCc3ccoc3)cc2)C1 62580504 SYBATXCLYUVNHX-HNNXBMFYSA-N 421.475 2.175 0 40 HEAB CCCN1C(=O)CSc2cnn(CC(=O)N(CC)Cc3ccccc3)c(=O)c21 72328604 VAHMSOPQASBMGJ-UHFFFAOYSA-N 400.504 2.141 0 40 HEAB CC(C)NC(=O)CN1CCN(c2ncc(-c3cnccn3)c(-c3cccs3)n2)CC1 72340283 BBCFQBGCKPPGPJ-UHFFFAOYSA-N 423.546 2.309 0 40 HEAB O=C(COc1coc(CN2CCOCC2)cc1=O)Nc1nc2ccccc2s1 72400649 KESQDBGBTUOXAQ-UHFFFAOYSA-N 401.444 2.099 0 40 HEAB O=S(=O)(NC[C@@]1(O)CCOc2ccccc21)c1ccc(Br)s1 77099999 MWDONLSMHPIZJI-AWEZNQCLSA-N 404.307 2.459 0 40 HEAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@]1(CC(O)=N2)C(=O)N(C)c2ccc(F)cc21 95480858 XLPHTBCQJOCSSB-HXUWFJFHSA-N 418.392 2.240 0 40 HEAB Cn1nc(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccccc2c1=O 95481886 YMXHVSAYLMEFIK-JXMROGBWSA-N 402.498 2.334 0 40 HEAB CS(=O)(=O)c1ccc(CN2CCN3C(=O)N(Cc4ccc(F)cc4)C[C@H]3C2)cc1 96269118 ITRIIOWPBSMJCI-LJQANCHMSA-N 417.506 2.351 0 40 HEAB biogenic,in-vitro CC(C)COc1ccc(NC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cn1 97135435 RSMBSJHZIMZMTJ-IRXDYDNUSA-N 411.524 2.316 0 40 HEAB C[C@@H]1[C@@H](NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)CCC[C@H]1C 107444478 TYVWNEIRFBSXGA-OEDIYNSZSA-N 408.520 2.061 0 40 HEAB C[C@@H](C(=O)N1CCN(c2ccccc2)CC1)N(c1cccc(F)c1)S(C)(=O)=O 113967463 GRXMTBKTZBRTGO-INIZCTEOSA-N 405.495 2.329 0 40 HEAB COC(=O)c1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccsc2)N2CCC2)c1 225595069 XWYMZLYGWWXLFC-OAHLLOKOSA-N 410.517 2.269 0 40 HEAB CCOC(=O)[C@]1(CN)[C@@H](c2ccc(OC)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1 242522427 ISKDFYVKIGXWFK-QKNQBKEWSA-N 403.500 2.452 0 40 HEAB CO[C@H]1CC[C@H](C(=O)N2CCC[C@@H](C3=Nc4ccccc4S(=O)(=O)N3)C2)CC1 257255144 KGHYGFVOYMMORH-BZUAXINKSA-N 405.520 2.452 0 40 HEAB COCCOc1cc(CN(C)C[C@]2(O)CCN(c3ccccn3)C2)ccc1OC 257295498 QYOPSYJBOYNZMQ-JOCHJYFZSA-N 401.507 2.189 0 40 HEAB CCOC(=O)COc1ccccc1/C=C1\SC(=O)N(CC(=O)NCC(C)C)C1=O 409209298 FJHFJGOPWRMVRF-SXGWCWSVSA-N 420.487 2.437 0 40 HEAB COCCc1nccc(C[C@@H]2[C@@H](CO)[C@H](O)C[C@H]2NCc2ccc(Cl)cc2)n1 604382193 JTJSLBIBIMTWLE-UAFMIMERSA-N 405.926 2.009 0 40 HEAB biogenic,in-vitro Cc1ncoc1C(=O)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643557491 WQVPPTXHSHURLY-QFIPXVFZSA-N 413.474 2.116 0 40 HEAB Cc1cc(OCC2CCN(S(=O)(=O)c3ccc(-n4cccn4)cc3)CC2)ncn1 1565519708 XEMGMOVPMARHAX-UHFFFAOYSA-N 413.503 2.450 0 40 HEAB Cc1nc2ccc(CCC(=O)N(C)C[C@]3(O)CCCN(c4cnccn4)C3)cc2[nH]1 2037880207 QLTWDECGIZOHMR-JOCHJYFZSA-N 408.506 2.084 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)c2ccc3c(c2)OCO3)cc1 4569357 UXIOONVNTCLDQK-MRXNPFEDSA-N 402.472 2.307 0 40 HEAB O=C(C1CC1)N1CCC[C@@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1 5763027 DJNKVBKQGVJXQV-CQSZACIVSA-N 412.881 2.332 0 40 HEAB O=C(Cc1cn2ccsc2n1)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O 6188207 VBWMPJJQZIUUEZ-RIYZIHGNSA-N 413.484 2.186 0 40 HEAB C[C@]1(c2ccco2)NC(=O)N(CC(=O)N2CCS[C@@H]2c2ccccc2F)C1=O 8546676 WVFBWSFROVIVQS-VQIMIIECSA-N 403.435 2.460 0 40 HEAB CCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1OC 8748921 WDOUJCIDBZZAQC-UHFFFAOYSA-N 410.467 2.170 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCc2ccc(OC)cc2)cc1C 9094919 SODUKUCHHUNRFO-INIZCTEOSA-N 420.531 2.428 0 40 HEAB O=C(Cn1nnc(-c2ccccc2Cl)n1)N1CCN(c2ccc(F)cc2)CC1 9161005 UEKGLJJRSOWXDA-UHFFFAOYSA-N 400.845 2.481 0 40 HEAB NS(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cc(Cl)ccc1Cl 10518807 MPSIJHLPDPADCK-UHFFFAOYSA-N 407.300 2.392 0 40 HEAB Cn1c(=O)c2c(n(C)c1=O)n1c(-c3ccc(F)cc3)nnc1n2CCc1ccccc1 10969685 LGSGDSDBKCUORU-UHFFFAOYSA-N 418.432 2.130 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccco1 11614300 OCJBEYZZNOAWTG-GTVARFKMSA-N 424.478 2.400 0 40 HEAB C[C@H]1CN(Cc2csc(NC(=O)Cc3n[nH]c(=O)c4ccccc34)n2)C[C@H](C)O1 12727272 VADIMNNHABICBT-STQMWFEESA-N 413.503 2.170 0 40 HEAB O=C(CCN1C(=O)NC2(CCCCC2)C1=O)NCc1ccc(Cn2cccn2)cc1 12940838 KDHJZQFSSRDPLW-UHFFFAOYSA-N 409.490 2.192 0 40 HEAB C[C@@H](OC(=O)c1ccccc1CN1C(=O)CNC1=O)C(=O)NC1CCCCCC1 12992024 KJRWGVYVCLXHAW-CQSZACIVSA-N 401.463 2.123 0 40 HEAB Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(COc4ccccc4)cn23)n(C)c1=O 15109603 GMRDRRKGGQUQIZ-UHFFFAOYSA-N 415.453 2.314 0 40 HEAB COc1ncc(C2(O)[C@H]3CCC[C@@H]2CN(C(=O)c2cc(C(C)C)no2)C3)c(OC)n1 19452780 RVFNJKZVHYOBGU-UDQVXKKJSA-N 416.478 2.365 0 40 HEAB Cc1nn(C[C@H](C)C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)c(C)c1C 19556839 DLEDISXKBILWBV-HNNXBMFYSA-N 422.533 2.025 0 40 HEAB COCCCN1C(=O)CCc2c(C)nc(CN(C)C(=O)c3cccc(OC)c3)nc21 19698089 PAMNDBKXOXLCHP-UHFFFAOYSA-N 412.490 2.382 0 40 HEAB CNc1nc(C2CCN(C(=O)c3cccc(OC)c3)CC2)nc2c1CCN(C(C)=O)C2 19710931 YKHSWOIDIAIOPX-UHFFFAOYSA-N 423.517 2.451 0 40 HEAB Cc1nc(C2CCN(C(=O)c3cc(-c4ccc(F)cc4)n(C)n3)CC2)ncc1C(N)=O 19766638 ZINARVMDFJWIHX-UHFFFAOYSA-N 422.464 2.443 0 40 HEAB COc1ccc(-c2nc3n(n2)[C@H](CC(=O)Nc2ccc(NC(C)=O)cc2)C(=O)N3)cc1 20738228 MEYZJIVAVOIDJJ-QGZVFWFLSA-N 420.429 2.434 0 40 HEAB CCOC(=O)[C@@](NCc1cccnc1)(NC(=O)c1ccc(OC)cc1)C(F)(F)F 22022889 IVUICFZLFQKCBU-GOSISDBHSA-N 411.380 2.432 0 40 HEAB COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(Cc2ccccc2)CC1 22714091 GICRNUOJSUOFQM-UHFFFAOYSA-N 422.460 2.338 0 40 HEAB COc1ccc(NC(=O)c2c3c(nn2[C@@H]2CCS(=O)(=O)C2)CCC3)cc1OC 23136980 VUEUEGDICJHCIL-CYBMUJFWSA-N 405.476 2.001 0 40 HEAB Cc1[nH]c(=O)n(C)c(=O)c1CCC(=O)Nc1nnc(SCc2ccccc2)s1 23142034 YYUZZCSAVBKWTD-UHFFFAOYSA-N 417.516 2.097 0 40 HEAB O=C(CCNS(=O)(=O)c1cccnc1)N1CCC[C@H](c2nc3ccccc3o2)C1 31125987 AKUFYNDTEZONGG-HNNXBMFYSA-N 414.487 2.297 0 40 HEAB COc1ccc(OC[C@H](O)CN(Cc2ccc(C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 32593761 YVUDWFKLABXDCR-WOJBJXKFSA-N 419.543 2.433 0 40 HEAB COc1ccc(-c2nc(C)c(C(=O)N3CCN(CC(=O)NC4CC4)CC3)s2)cc1 35326486 VUQASKRYAPDCGQ-UHFFFAOYSA-N 414.531 2.164 0 40 HEAB O=C(c1ccc(SC(F)(F)F)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 38437545 FFELCRRDTCJLJT-ZDUSSCGKSA-N 408.467 2.243 0 40 HEAB C[C@@H]1CCc2c(sc(NC(=O)Cn3cnc4ccc(F)cc4c3=O)c2C(N)=O)C1 40069553 QUMMSGWTXPLTAT-SNVBAGLBSA-N 414.462 2.460 0 40 HEAB CSc1cccc(N2C[C@H](C(=O)NCCCN3C[C@H](C)O[C@H](C)C3)CC2=O)c1 40086625 USNCGMBRXBULGC-IXDOHACOSA-N 405.564 2.377 0 40 HEAB C[C@@H](CNC(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1)N1CCOCC1 58203069 WERWDCFDTXBAJZ-AWEZNQCLSA-N 424.929 2.126 0 40 HEAB CC(C)[C@H](CNS(=O)(=O)Cc1ccc(Br)cc1F)N1CCOCC1 58244209 NODJNCMLAKXVOF-INIZCTEOSA-N 423.348 2.364 0 40 HEAB COc1ccc(Br)cc1CC(=O)NS(=O)(=O)c1c(C)noc1C 72305058 FBBWFVSGQDBOLT-UHFFFAOYSA-N 403.254 2.110 0 40 HEAB O=C(Cc1ccc2c(c1)OCO2)N1CCC([C@@H]2C[C@H](C(F)F)n3ncnc3N2)CC1 72395631 WXGBSSQUTOAZPX-LSDHHAIUSA-N 419.432 2.479 0 40 HEAB CCCN(C(=O)COc1cccc(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 89958979 FLCBXUDQFPIWIY-UHFFFAOYSA-N 422.485 2.298 0 40 HEAB CC(C)(C)c1nnc(CN2CCN([C@H]3CCCN(CC(F)(F)F)C3=O)CC2)o1 95999589 PLLPONMLPDLEGV-ZDUSSCGKSA-N 403.449 2.038 0 40 HEAB CCCNC(=O)CN1CCN(C(=O)c2sc3ncccc3c2-n2cccc2)CC1 96915603 IXZCWQDHZIECPZ-UHFFFAOYSA-N 411.531 2.371 0 40 HEAB O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1 100711745 AQJLJHKSXYFZMD-FKGLVLAHSA-N 401.469 2.255 0 40 HEAB Cc1cc(N2CCC[C@](O)(CN(C)C(=O)CCn3cnc4ccccc43)C2)ncn1 257272443 NCLGWAOXGAQINJ-QFIPXVFZSA-N 408.506 2.015 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)N[C@H](C)c2ccccc2OC)Oc2ccccc21 260811014 MBCMGDPPPRQEGR-KUHUBIRLSA-N 404.488 2.490 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)NCCOc2ccc(C)c(C)c2)Oc2ccccc21 260850875 SLZKBHRRYYIIBT-HXUWFJFHSA-N 418.515 2.416 0 40 HEAB COCCNC(=O)c1nnc2n1CC1(CC2)CCN(Cc2ccc(F)cc2)CC1 306134564 NRUTZQJJBZMJCE-UHFFFAOYSA-N 401.486 2.022 0 40 HEAB C[C@H](Oc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)C(=O)N1CCOCC1 408609418 SVHNLBZOIWKRPE-AWEZNQCLSA-N 408.451 2.253 0 40 HEAB CCC1(CC)[C@@H](OC)C[C@H]1N(C)C(=O)CNS(=O)(=O)c1ccc2c(c1)COC2 532534908 VOOOYFHXRKFSJH-MSOLQXFVSA-N 410.536 2.047 0 40 HEAB COCCN1C(=O)CCc2cc(NC(=O)C(=O)N3CCCc4occc4C3)ccc21 576786889 UKBLFOQPIFWWJQ-UHFFFAOYSA-N 411.458 2.119 0 40 HEAB NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1 675436950 CYRLXGFNVPSVIW-KRWDZBQOSA-N 412.877 2.154 0 40 HEAB COc1ccccc1C(=O)N(C)C1CN(c2ccc3nnc(-c4cccnc4)n3n2)C1 1775970919 JZAYUIGNGCRFRF-UHFFFAOYSA-N 415.457 2.156 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)cc1 3273303 PGPJEEIVJCYMFI-UHFFFAOYSA-N 420.462 2.467 0 40 HEAB COc1ccccc1NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N(C)C)c1 3511268 ALAFQNVATWAGAI-ZDUSSCGKSA-N 406.460 2.130 0 40 HEAB CC(C)C(=O)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 4088839 ITNGYYJVXZUOOD-CVEARBPZSA-N 415.515 2.251 0 40 HEAB C=C1c2cc3c(cc2C[C@H]2N1C(=O)[C@@H](C)N1C(=O)c4ccccc4[C@]21O)OCCCO3 4090394 UXSPXGUJOHSEOX-CGOGNOBXSA-N 418.449 2.275 0 40 HEAB CCOC(=O)c1c(NC(=O)CNCCCN2CCOCC2)sc2c1CC[C@H](C)C2 4747896 FOKPXPKMTXIUFB-HNNXBMFYSA-N 423.579 2.300 0 40 HEAB Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@H](c1cc(O)ccc1O)OCC3 5346836 KYTBGAFWYJMLDT-NRFANRHFSA-N 419.437 2.237 0 40 HEAB CS(=O)(=O)N1CCCc2ccc(NC(=O)C(=O)NCCCc3ccccc3)cc21 5442231 QOUXOLXBXUQCDI-UHFFFAOYSA-N 415.515 2.086 0 40 HEAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)NCCC1=CCCCC1)C2=O 6368169 DKDCVSJMMLRBNP-VFNWGFHPSA-N 405.495 2.037 0 40 HEAB COc1ccc(CNC(=O)[C@H](CCSC)NS(=O)(=O)c2ccccc2)cc1 7969335 LVMPVAXYYPLPNS-SFHVURJKSA-N 408.545 2.412 0 40 HEAB NS(=O)(=O)c1ccc(CCNc2ncnc3c2cnn3-c2ccc(F)cc2)cc1 9513523 AMFAGFVFBMOJTR-UHFFFAOYSA-N 412.450 2.257 0 40 HEAB COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@H](c1ccccc1Cl)N(C)C 12764902 BTRVVHIBTNMHBK-MRXNPFEDSA-N 411.911 2.029 0 40 HEAB COc1ccc(CCC(=O)NCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1 13724917 ACPVNRDIASESAZ-UHFFFAOYSA-N 403.442 2.366 0 40 HEAB Cc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4C[C@@H](C)O[C@H](C)C4)nc32)cc1 14201998 QZMVDBNHTGXBOG-ZIAGYGMSSA-N 413.503 2.145 0 40 HEAB COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCc3cccc(OC)c3)[C@H]4C2=O)cc1 15894245 ZTZTWLCKGWFFER-MDAIXWLXSA-N 420.465 2.307 0 40 HEAB biogenic CSc1nnc(C)c(=O)n1COC(=O)c1ccccc1I 16047704 CFZXPIIJNMRFGB-UHFFFAOYSA-N 417.228 2.088 0 40 HEAB Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccccc3)nnc1n2Cc1ccccc1Cl 17144427 OSUCUFLQUFXZQW-UHFFFAOYSA-N 406.833 2.440 0 40 HEAB COc1ccc(C)cc1NC(=O)COC(=O)c1sc2ncn(C)c(=O)c2c1C 18666182 TUGUIIDFYZDRPB-UHFFFAOYSA-N 401.444 2.416 0 40 HEAB Cc1cccc(N2CCN(C(=O)CCc3ccc(S(N)(=O)=O)cc3)CC2)c1C 19174334 RTGAGWITMXDMLS-UHFFFAOYSA-N 401.532 2.232 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(C(C)C)C3)cc1 19211451 PPKIQMYAGPDXKE-LJQANCHMSA-N 416.547 2.371 0 40 HEAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@H]3CCOc4ccccc43)C2=O)cc1 19313576 IMSSZGZZXJSDTJ-VGSWGCGISA-N 409.442 2.102 0 40 HEAB Cc1cc(C)c2nc(CCC(=O)NCCS(=O)(=O)N3CCCC[C@@H]3C)[nH]c2c1 19568403 VYKQQEAHONNZQH-INIZCTEOSA-N 406.552 2.433 0 40 HEAB COc1ccccc1CNc1n[nH]c2nc([C@H]3CCN(C(=O)CN(C)C)C3)ccc12 19705141 YJBVSJNGLLKRHQ-INIZCTEOSA-N 408.506 2.456 0 40 HEAB Cn1nc2c(c1NC(=O)[C@H]1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)CCC2 23135785 KFHXFEBORCYFQS-ZDUSSCGKSA-N 406.483 2.087 0 40 HEAB CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(c3ccc(-c4ccco4)nn3)C2)CC1 23143025 SAGPFPZNNAYJDJ-INIZCTEOSA-N 413.478 2.254 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N[C@@H](C)c2ccccc2C)c1 24297004 UWUVNAHMTDOYHA-INIZCTEOSA-N 405.520 2.065 0 40 HEAB COc1cccc(NC(=O)CN(C)C(=O)[C@@H](CCSC)NC(=O)c2ccco2)c1 24591136 HGWNEQUCCGMXIF-MRXNPFEDSA-N 419.503 2.237 0 40 HEAB O=C(c1csc(-c2ccco2)n1)N1CCN(c2nnnn2-c2ccccc2)CC1 24779642 CVHUPLZYNAQTET-UHFFFAOYSA-N 407.459 2.341 0 40 HEAB O=C(CCSCc1cc(=O)n2ccsc2n1)NC(=O)NCc1ccccc1 27185515 UDLOUNMZWJFODH-UHFFFAOYSA-N 402.501 2.405 0 40 HEAB COCCN(CC(=O)Nc1ccc(F)cc1F)Cc1nc2ccccc2c(=O)[nH]1 34898200 BQRMKDYWAKERIN-UHFFFAOYSA-N 402.401 2.288 0 40 HEAB CCOC(=O)N(C)CC(=O)NC[C@H](c1c(F)cccc1Cl)N1CCO[C@H](C)C1 40121231 JNNIGWOXMMJKBE-CZUORRHYSA-N 415.893 2.445 0 40 HEAB C[C@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(F)cc1 44850165 RDCZWLOAXRCAFN-ZDUSSCGKSA-N 408.451 2.240 0 40 HEAB CN(C)[C@@H](CNC(=O)C(=O)Nc1cccc(C(=O)c2nccn2C)c1)c1ccccc1 49543990 YLXBTJUVWFHKAD-IBGZPJMESA-N 419.485 2.009 0 40 HEAB COC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)N2CCN(c3ccccc3)CC2)cc1 61718380 GCSFHPKGHVFHLL-INIZCTEOSA-N 410.474 2.332 0 40 HEAB COc1cc(CCNC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccc1OC(F)F 102905310 BOSHVGLVBPSXHY-KBPBESRZSA-N 410.417 2.131 0 40 HEAB COc1cc(OC)cc(OCC(=O)Nc2ccccc2C(=O)N2CCOCC2)c1 218891373 OXHHKLZDKXHCGT-UHFFFAOYSA-N 400.431 2.194 0 40 HEAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 222557022 NZCWZXKTFLVARD-VXGBXAGGSA-N 401.326 2.398 0 40 HEAB Cc1ccc(C)c(OCC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c1 224234913 RVZKGKRWHCXWAX-UHFFFAOYSA-N 406.504 2.128 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c1 225415432 FQPBJYTZADQRLB-UHFFFAOYSA-N 401.488 2.473 0 40 HEAB COc1cc(C(=O)Nc2cc(N)ccc2N2CCN(C)CC2)cc(OC)c1OC 226259750 CDFRRBPWYCHSHQ-UHFFFAOYSA-N 400.479 2.299 0 40 HEAB CC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNC(=O)c4ccc(N)nc4)OCC[C@@]31C2 257316480 VFUFUCPZUVDOPZ-WJTVCOANSA-N 400.523 2.130 0 40 HEAB CC(=O)N1CCC[C@H]2N(C(=O)c3sc4ncn(C)c(=O)c4c3C)CCC[C@@]21C 257318706 VPAMQWBXDPLEQS-VLIAUNLRSA-N 402.520 2.309 0 40 HEAB C[C@H](Oc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C(=O)N1CCOCC1 408593815 NOMWEQLQYDLEIZ-INIZCTEOSA-N 416.499 2.064 0 40 HEAB COc1ccc([C@@H]2[C@@H](C(=O)Nc3cccc(C(=O)NC(N)=O)c3)CCC(=O)N2C)cc1 571652491 OUILPLBJOBMEJA-PKOBYXMFSA-N 424.457 2.052 0 40 HEAB C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1 575614401 RPHRFTYUXJUTIQ-LLVKDONJSA-N 403.405 2.057 0 40 HEAB CN(C(=O)Cc1ccccc1F)C1CN(c2ccc3nnc(-c4cccnc4)n3n2)C1 1775970313 BGUWUVATFXGFMF-UHFFFAOYSA-N 417.448 2.215 0 40 HEAB COc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(SC)cc4)sc3nc2=O)cc1 2257575 XMDZRIWZRFEWHC-PDGQHHTCSA-N 423.519 2.380 0 40 HEAB COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(C(=O)OC)cc1 2502010 HVWGCOIJCVCGPA-QGZVFWFLSA-N 418.471 2.313 0 40 HEAB COc1cc(C(=O)OCC(=O)NC(=O)NCc2ccccc2)ccc1OC(F)F 3353603 GJEQZAORRRBLBW-UHFFFAOYSA-N 408.357 2.479 0 40 HEAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)c1ccc(Cl)cc1 3380780 OCQCZDCIHRSRTQ-LLVKDONJSA-N 406.847 2.193 0 40 HEAB CCOc1ccc(-n2c(S[C@H](C)C(=O)NC(N)=O)nc3ccccc3c2=O)cc1 3521694 VPJXTNMZFLDELJ-GFCCVEGCSA-N 412.471 2.460 0 40 HEAB Cn1c(=O)n(Cc2ccccc2F)c(=O)c2c1nc1n2CCCN1Cc1ccco1 4249256 FSOOAUZPSUKMJE-UHFFFAOYSA-N 409.421 2.087 0 40 HEAB O[C@@H](c1nc2ccc(Cl)cc2[nH]1)[C@H](O)[C@H](O)[C@H](O)c1nc2cc(Cl)ccc2[nH]1 4878722 VRQXLMDQURXILG-GEEKYZPCSA-N 423.256 2.235 0 40 HEAB C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C#N)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 5529996 BAOMKOXOVLCSLQ-JFMQDBEUSA-N 401.503 2.223 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3ccnn3CC)c2c1 6553430 DXPRRYVVQAYASE-UHFFFAOYSA-N 417.491 2.027 0 40 HEAB O=C(NCCCOC1CCCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 6988868 GUQBHIBXKLGPSE-UHFFFAOYSA-N 410.536 2.177 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(O)c3)C2)cc1 8990331 HGTAPQWOJYIEKJ-OAHLLOKOSA-N 417.487 2.390 0 40 HEAB O=C(CCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)N[C@@H]1CSC[C@@H]1O 9054131 QPOKCRFDNCYMOW-DNLHMGNTSA-N 412.920 2.359 0 40 HEAB C[C@]1(C2CC2)NC(=O)N(CC(=O)NC[C@@H](c2ccccc2Cl)N2CCCC2)C1=O 9516905 SWQIJHWYGPRNJP-LAUBAEHRSA-N 418.925 2.314 0 40 HEAB COC(=O)C1=C(C)NC(=S)N[C@H]1c1cn(C)nc1-c1ccc2c(c1)OCCCO2 11213974 XWWHYDMKDCKTDS-SFHVURJKSA-N 414.487 2.214 0 40 HEAB CCn1c(=O)n(CC(=O)c2ccccc2)c2c(C(N)=O)nc(-c3ccc(F)cc3)nc21 12276796 SIIKMUBXELFTFB-UHFFFAOYSA-N 419.416 2.401 0 40 HEAB Cc1nc2nc(N)nn2c(C)c1CCC(=O)OCC(=O)NC1CCCCCCC1 12759535 LSTSTHSKOXCKSQ-UHFFFAOYSA-N 402.499 2.028 0 40 HEAB Cc1csc2c(=O)n3c(nc12)CCN(C(=O)Cn1nc(C(F)F)cc1C)CC3 13225826 LLAOCSNQGLUTRO-UHFFFAOYSA-N 407.446 2.294 0 40 HEAB COc1ccc(OC)c(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(C)(=O)=O)c1 13613602 RSVNZSCFDWTFHV-AWEZNQCLSA-N 404.488 2.448 0 40 HEAB CCN1C(=O)/C(=C2/NC(=O)NC2=O)c2cc(Br)cc(Br)c21 13915122 QIINVBJHZQFKAP-CMDGGOBGSA-N 415.041 2.129 0 40 HEAB COC(=O)[C@@H]1CCCN1C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC 15545020 KKMFBLDYYRHUBE-KRWDZBQOSA-N 424.519 2.038 0 40 HEAB CCN(CC(=O)N1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1ccccc1 16678364 WSBQHFWDHLAIBA-UHFFFAOYSA-N 417.531 2.055 0 40 HEAB COC(=O)C1CCN(C(=O)Cc2csc(NC(=O)c3ccc(OC)cc3)n2)CC1 16953408 DDVDWQULZMZLPJ-UHFFFAOYSA-N 417.487 2.358 0 40 HEAB O=C(NCCN1CCO[C@@H](c2ccccc2)C1)C(=O)NCc1ccccc1Cl 17178614 WSPILVDEBJPBKI-LJQANCHMSA-N 401.894 2.146 0 40 HEAB Cc1cnn(CCC(=O)N2CCC[C@@H]2C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1 19239988 XLMXVDGUOLIJEQ-GOSISDBHSA-N 410.453 2.363 0 40 HEAB CCN1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Br)cc23)CC1 19372287 KALXVXBQKKPCIR-UHFFFAOYSA-N 423.311 2.293 0 40 HEAB CCc1nc(C)cc(N2CCN(C(=O)Cn3c(=O)cc(C)c4ccccc43)CC2)n1 19523135 LIEKXYBIFYVNRG-UHFFFAOYSA-N 405.502 2.320 0 40 HEAB CNC(=O)[C@@]1(Cc2ccccc2-c2ccc(F)cc2)CN(C(=O)COC)CCO1 19591828 IRVJYPOYIILMLA-JOCHJYFZSA-N 400.450 2.025 0 40 HEAB Cc1ccc([C@]2(O)CCN(C(=O)COc3ccc(-n4nc(C)cc4C)nn3)C2)cc1 19718868 PPZZIYGYHJMJMZ-QFIPXVFZSA-N 407.474 2.086 0 40 HEAB Cn1c(=O)c2ccc([C@H]3CCCN(Cc4ccc5[nH]ccc5c4)C3)nc2n(C)c1=O 19743008 BUXKPEHGVAARBH-KRWDZBQOSA-N 403.486 2.493 0 40 HEAB C[C@H](CNC(=O)c1cccn(CC(=O)Nc2ccc(F)cc2)c1=O)N1CCCCC1 19750177 DICHTVJALDALQJ-MRXNPFEDSA-N 414.481 2.230 0 40 HEAB Cc1nccn1-c1ccc(CNC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)cc1 20106917 BFQSWNOPRIRYDP-UHFFFAOYSA-N 416.478 2.402 0 40 HEAB CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)CC1 20766924 MEWQLVBQCYIGBC-UHFFFAOYSA-N 417.506 2.355 0 40 HEAB COc1ccc(CN2CCN(Cc3cc(=O)n4c(C)csc4n3)CC2)cc1OC 22069738 MSEMVCXCSOJKSO-UHFFFAOYSA-N 414.531 2.399 0 40 HEAB Cc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 22227698 COKVRSFKXPVGCR-UHFFFAOYSA-N 408.545 2.301 0 40 HEAB COC(=O)C[C@@H](NC(=O)CCn1nc(O)c2ccccc2c1=O)c1ccc(C)cc1 31953930 ZGWCWOBGGNUHDX-GOSISDBHSA-N 409.442 2.221 0 40 HEAB COc1ccc(C)cc1NC(=O)CNC(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1 32754027 DPXLMFKLSRMBLF-LJQANCHMSA-N 411.458 2.490 0 40 HEAB CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(C(=O)N3CCCC3)c2)C1 40133093 QMYFFPLHYCSCKW-KRWDZBQOSA-N 407.536 2.313 0 40 HEAB COC(=O)N1CCC(NC(=O)N[C@@H](c2cccc(OC)c2)c2nccn2C)CC1 58166155 CQUJLLJMWHOKNS-KRWDZBQOSA-N 401.467 2.048 0 40 HEAB CC(C)(C)N(C(=O)OCc1ccccc1)[C@H](CC(=O)O)C(=O)O[C@@H]1CC(O)=NC1=O 64219516 GIKRQMPBEGNQRC-ZIAGYGMSSA-N 420.418 2.066 0 40 HEAB Cc1nn(C)c(C)c1CCC(=O)N1[C@H]2CC[C@@H]1Cc1nc(N3CCC[C@H](O)C3)ncc12 72327891 OYWCSWXGZLBVLV-WWMYMODYSA-N 424.549 2.009 0 40 HEAB COCCC(=O)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CN(Cc1cccs1)CC2 72399089 KGWQFBCASHBYSN-SFHVURJKSA-N 416.547 2.480 0 40 HEAB C[C@H]1CN(CCCCNC(=O)Nc2cccc(Cn3cccnc3=O)c2)C[C@@H](C)O1 79064317 NOPHDCGSYIYBMG-HDICACEKSA-N 413.522 2.303 0 40 HEAB C[C@H]1COC[C@H](C)N1C(=O)c1c[nH]c2ccc(I)cc2c1=O 89941342 CWOHPHBAXWMFDZ-UWVGGRQHSA-N 412.227 2.382 0 40 HEAB CCN1CC[C@@]2(CN(CCOC)CC23CCN(Cc2ccc(OC)cc2)CC3)C1=O 96036431 ROUGFZIXTBYORB-XMMPIXPASA-N 415.578 2.478 0 40 HEAB Cc1ccc(CN(C)C(=O)CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)o1 97610319 JJBYAJAIPIHFQZ-UHFFFAOYSA-N 406.382 2.424 0 40 HEAB O=C1C[C@@H](n2nnn(-c3ccc(OC(F)(F)Cl)cc3)c2=S)[C@H]2CO[C@H]1O2 103005410 KMALVPFANQZSFI-JLLWLGSASA-N 404.782 2.222 0 40 HEAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CC3)cc2C)c(OC)c1 223055306 WWZGIDQSSBVFHN-UHFFFAOYSA-N 420.487 2.470 0 40 HEAB COCCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1cc(C)ccc1OC 409389718 RLWJHRLLEBDZOO-UHFFFAOYSA-N 406.504 2.270 0 40 HEAB O=C(O)CCCCCNC(=O)[C@H]1CC[C@H](Cn2nnc3ccccc3c2=O)CC1 584906340 GKNMEKMEKJKKRI-WKILWMFISA-N 400.479 2.359 0 40 HEAB O=S(=O)(NC[C@@H]1CCC2(CCN(c3ncccn3)CC2)CO1)c1ccccc1 585101303 WWIGXYRCSZXUEH-KRWDZBQOSA-N 402.520 2.221 0 40 HEAB COc1ccc2nnc(C3CCN(C(=O)c4cc(-c5cccnc5)on4)CC3)n2n1 585581505 BYBAPWWSCCJSPB-UHFFFAOYSA-N 405.418 2.203 0 40 HEAB CCc1nc(N2C[C@H]3CN(C(=O)Cc4ccc(OC)cc4)C[C@H]3C2)nc(O)c1F 1888882122 DFMBCKQRZAEYKS-GASCZTMLSA-N 400.454 2.030 0 40 HEAB Cc1cc(CCC(=O)N2C[C@@H]3CN(c4ncnc5c4ncn5C)C[C@@H]3C2)ccc1F 1888899329 WBXGQROQVIHJFI-CALCHBBNSA-N 408.481 2.338 0 40 HEAB O=C([C@@H]1CCCN(c2ncc3cc(Br)ccc3n2)C1)N1CCOCC1 1889139871 TUSNLFPDISAYSR-CYBMUJFWSA-N 405.296 2.468 0 40 HEAB O=C(NCC(F)(F)F)C1=NO[C@]2(CCCN(c3cc(C(F)(F)F)ncn3)C2)C1 2056226602 VZJMQRMZWBFTFQ-CYBMUJFWSA-N 411.306 2.289 0 40 HEAB O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)c1ccc(Br)cc1 825465 CNMSMDQMDYWUGT-UHFFFAOYSA-N 402.200 2.471 0 40 HEAB COC(=O)[C@]1(C(F)(F)F)N=C(c2ccc(Cl)cc2)OC(N2CCOCC2)=N1 2301046 AKOIHZGGBPWEKS-HNNXBMFYSA-N 405.760 2.237 0 40 HEAB Cc1nn(CCCNC(=O)CCS(=O)(=O)c2ccccc2)cc1Br 2809685 KWOQYOOREYWYSS-UHFFFAOYSA-N 414.325 2.324 0 40 HEAB COc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(C)cc2)c(OC)c1 3485088 BVDDKAMCFBHPQT-UHFFFAOYSA-N 421.471 2.107 0 40 HEAB Cc1cccc(N(CC(=O)NCCC(C)C)C(=O)c2snc(C(N)=O)c2N)c1C 4188477 TYCJPYJLVIRPET-UHFFFAOYSA-N 417.535 2.250 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCOC(C)C)CC2)cc1C 4504415 CBJPHILVANMYDQ-UHFFFAOYSA-N 412.552 2.336 0 40 HEAB CCOc1ccccc1NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OC)c(OC)c1 4834985 LOWKUHYOFNZLIO-CYBMUJFWSA-N 408.476 2.408 0 40 HEAB O=C(NCCCN1CCCC1=O)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O 5304981 JVJYSXQOTCYIJK-UHFFFAOYSA-N 422.460 2.326 0 40 HEAB COc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)cc1OC 5450020 OYBANIQRMUUAHK-NRFANRHFSA-N 412.398 2.082 0 40 HEAB COc1ccc(OC)c(-n2c(S)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 6180427 JDGNCHYJHMZICM-UHFFFAOYSA-N 420.516 2.491 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)cc1 6429740 NUJSLALYEPVQMX-UHFFFAOYSA-N 406.504 2.422 0 40 HEAB O=C1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)=NN1 6509740 RCWRZXIQRCPJMP-UHFFFAOYSA-N 406.851 2.345 0 40 HEAB CCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OCC)[C@@]12C(=O)Nc1ccccc12 6656422 VZSWQAASCLFTFS-OAQYLSRUSA-N 400.431 2.257 0 40 HEAB CCOc1cc([C@@H]2NC(N)=Nc3nc4ccccc4n32)ccc1O[C@H](C)C(=O)N(C)C 7127202 WWGXNQPKKUVCPF-BFUOFWGJSA-N 422.489 2.387 0 40 HEAB O=C(COc1ccc(F)cc1Cl)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 8344229 DKBGMJUEZWOMQL-ZIAGYGMSSA-N 405.875 2.053 0 40 HEAB CCc1ccc2c(c1)[C@@]1(SC(NC(C)=O)=NN1C(C)=O)C(=O)N2Cc1ccncc1 9422654 XGJGCKPPGCXSAJ-OAQYLSRUSA-N 423.498 2.346 0 40 HEAB CCc1ccc2nc(Nc3nc(CSc4nnnn4C)cc(=O)[nH]3)nc(C)c2c1 9938931 QHEOBHNYUWQCCP-UHFFFAOYSA-N 409.479 2.143 0 40 HEAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(C)cc2)n2nnnc2N1 10232213 UNLDQIROWFSOFJ-QGZVFWFLSA-N 420.385 2.215 0 40 HEAB COC[C@H](C)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O 11184874 YHSNNYXICCOHRE-HNNXBMFYSA-N 424.453 2.412 0 40 HEAB O=C(NCCc1c[nH]c2ccccc12)c1nnc2n(c1=O)CCN2c1ccccc1 12233637 UWJLYQKMPDBYBE-UHFFFAOYSA-N 400.442 2.244 0 40 HEAB Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)Nc1ccccc1)n2Cc1ccccc1 12427840 YPLKONBILYYUNS-UHFFFAOYSA-N 421.482 2.202 0 40 HEAB Cc1ccn2cc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)nc2c1 12679161 ULOMLXRBKYIVMU-UHFFFAOYSA-N 414.487 2.224 0 40 HEAB COC(=O)c1c(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)sc2c1CCCC2 13790266 DVCHETARHBXPGV-LLVKDONJSA-N 400.522 2.024 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Cl)cn3)CC2)c1 15411401 BICLBPAIWFELCU-UHFFFAOYSA-N 422.938 2.297 0 40 HEAB C[C@@H](OC(=O)c1ccc(CN2C(=O)CNC2=O)cc1)C(=O)Nc1ccc(F)cc1F 18591774 OHVOTDBYIOXBGE-LLVKDONJSA-N 417.368 2.201 0 40 HEAB CC(=O)N1CCc2c(O)nc([C@H]3CCCCN3C(=O)c3ccc4c(c3)OCO4)nc2C1 19018988 DLIJMHAKCCLNDH-QGZVFWFLSA-N 424.457 2.183 0 40 HEAB CCC(CC)C(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccncc1)C2 19500172 BTGCFEINZBXHKC-LJQANCHMSA-N 423.517 2.463 0 40 HEAB CN(C)c1cc(CNC(=O)Cc2ccc3c(c2)OCCO3)nc(-c2ccncc2)n1 19584634 QAQCQHHMVVOGPF-UHFFFAOYSA-N 405.458 2.235 0 40 HEAB O=C(CS(=O)(=O)CC(=O)c1ccc2c(c1)N=C(O)CO2)Nc1ccc(F)cc1 19620760 GHKDNZVKXZHYAF-UHFFFAOYSA-N 406.391 2.042 0 40 HEAB Cn1nc2c(c1C(=O)N1CCC[C@@H]1c1ccc(C(=O)N3CCOCC3)cn1)CCCC2 19708388 ZUZOUSFCDLJBNK-HXUWFJFHSA-N 423.517 2.144 0 40 HEAB CCNC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 19824288 DAEPQAHSDPMOEK-UHFFFAOYSA-N 402.564 2.174 0 40 HEAB O=c1c2cnn(-c3ccc(F)cc3)c2ncn1C[C@H](O)COCc1ccccc1F 23043515 CMBXJBAFXIKDIC-KRWDZBQOSA-N 412.396 2.438 0 40 HEAB CS(=O)(=O)N1CCC(NC(=O)c2ccccc2NC(=O)c2ccccc2)CC1 23881400 OCTHGDOWNKZRCI-UHFFFAOYSA-N 401.488 2.093 0 40 HEAB COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1oc2ccc(Br)cc2c1C 25024487 CEDQPVSPPMSEJP-GFCCVEGCSA-N 409.236 2.007 0 40 HEAB O=C(C1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCN(c2cnccn2)CC1 25343111 GHFSDDHRXXECSV-UHFFFAOYSA-N 420.439 2.456 0 40 HEAB CCNC(=S)N(CCCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 26100078 YTGSOCMKJKPQAC-UHFFFAOYSA-N 402.564 2.255 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)NC[C@@H](C(C)C)N3CCOCC3)CC2)cc1 26302112 PIFPKYHTSLQZPI-NRFANRHFSA-N 402.539 2.078 0 40 HEAB Cc1cc(N2CCN(C(=O)[C@@H](C)NC(=O)c3cccs3)CC2)nc(C(C)C)n1 28681425 MASKCDMHEAIEME-OAHLLOKOSA-N 401.536 2.437 0 40 HEAB O=C(Nc1ccc(C(=O)NCc2ccc(F)cc2)cc1)N[C@@H]1CCS(=O)(=O)C1 32072392 STHXBKVOEGSYPH-QGZVFWFLSA-N 405.451 2.064 0 40 HEAB COCc1nnc(NC(=O)Cc2c(C)c3ccc(OC)c(OC)c3oc2=O)s1 32124258 XRVIDAZZZMBSME-UHFFFAOYSA-N 405.432 2.298 0 40 HEAB biogenic CCOC(=O)COc1ccc([C@@H](C)NS(=O)(=O)N2CCC(C)CC2)cc1OC 32916606 IKKIWGZENQUZFR-OAHLLOKOSA-N 414.524 2.264 0 40 HEAB Cc1cc(NC(=O)COC(=O)Cn2cnc3ccccc3c2=O)n(-c2ccccc2)n1 32945519 LDZJTJPCQBHCKN-UHFFFAOYSA-N 417.425 2.073 0 40 HEAB CCN(CC)C(=O)CSc1nnc(SCc2nc3ccccc3nc2C)n1N 36663139 ACJZORDHRZNJCH-UHFFFAOYSA-N 417.564 2.496 0 40 HEAB CC(C)n1c(=O)oc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc21 36741436 OIUCKTOSBRAXQU-UHFFFAOYSA-N 402.476 2.081 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 44901002 IWLOQQHQDCILTM-INIZCTEOSA-N 400.500 2.440 0 40 HEAB Cc1ccn(CCNS(=O)(=O)c2ccc3c(c2)[C@@H](NC(=O)C2CCCC2)CC3)n1 72345856 FJNFZJPITVIPEE-FQEVSTJZSA-N 416.547 2.464 0 40 HEAB CNc1nc([C@@H]2CCCN(C(=O)Cc3ccc(OC)cc3)C2)nc2c1CCN(C)C2 72380196 IEPJESLRTUYHTJ-QGZVFWFLSA-N 409.534 2.464 0 40 HEAB COCCNc1cc([C@H]2CCCN(C(=O)c3ccncc3)C2)nc(-c2cnccn2)n1 72391469 JHOOQIHMLMJIAU-KRWDZBQOSA-N 419.489 2.407 0 40 HEAB COc1ccc(C2(CNC(=O)c3ccccc3-n3nnnc3C)CCOCC2)cc1 72403431 UMAJDEIVIXRQBH-UHFFFAOYSA-N 407.474 2.458 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 77291708 BWCPGWRDUCWIIR-PMBJRREOSA-N 406.519 2.432 0 40 HEAB in-vitro Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(C(=O)/C=C3/CN4CCC3CC4)C2)cc1 95467424 ZZPKFZRANWJSAP-RXWSAZGZSA-N 417.575 2.164 0 40 HEAB C[C@H](Oc1ccc(Cl)cc1Br)C(=O)N(C)CC(=O)N1CCOCC1 97137714 UTIOVIKKCFIBRR-NSHDSACASA-N 419.703 2.187 0 40 HEAB CN1C(=O)[C@]2(Nc3ccccc3C(=O)N2CCCN2CCOCC2)c2ccccc21 101650706 YYPGOHMHKAPDJS-QHCPKHFHSA-N 406.486 2.106 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)COC)C2)cc1Cl 103220499 OTPOJEPYWJNGIG-ZIAGYGMSSA-N 418.943 2.291 0 40 HEAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CN1CCN(CC(=O)Nc2cccc(F)c2)CC1 103967855 QEBTYJDMOUGCPN-FUHIMQAGSA-N 404.530 2.323 0 40 HEAB Cc1ccccc1-c1noc(CNC(=O)[C@@H](c2ccccc2)N(C)S(C)(=O)=O)n1 223702585 RANHLLSCOQDXDV-GOSISDBHSA-N 414.487 2.294 0 40 HEAB CCc1ccc(OCCNC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)cc1 224192639 URWYYAOZBJBOOU-UHFFFAOYSA-N 405.520 2.300 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)NC[C@](C)(O)c3cc4ccccc4o3)cc21 238839586 HNWCAYLSHAXQES-IBGZPJMESA-N 402.428 2.064 0 40 HEAB CCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(F)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21 245230074 LCLNPVOICLGHEA-PABYOWBDSA-N 410.445 2.246 0 40 HEAB Cc1ccccc1CC(=O)N1CC[C@]2(C1)CN(C)S(=O)(=O)c1ccccc1O2 306125674 CXLVLTHCXGCAPH-OAQYLSRUSA-N 400.500 2.222 0 40 HEAB C[C@@H](Oc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)C(=O)NC1CCCCC1 408611790 RLTPDDIGFJOYAQ-QAPCUYQASA-N 410.536 2.360 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1C 408627475 ZZIUUNAURXIGMG-AWEZNQCLSA-N 420.487 2.470 0 40 HEAB Cc1ccc(NC(=O)COc2ccc(/C=c3/sc4n(c3=O)CCCN=4)cc2)cc1 408868224 NIPUNRGBMZDCAF-CPNJWEJPSA-N 407.495 2.088 0 40 HEAB C[C@@H]1CCN(C[C@@H]2CC3(CCN(C(=O)Cc4ccc(O)cc4)CC3)CO2)C[C@H]1O 585105145 ZKPSCDLRICGUNB-JRGCBEDISA-N 402.535 2.035 0 40 HEAB COc1ccccc1OC[C@@H](C)N=c1cc(-c2c3c(nn2C)CCCC3)[nH]c(=N)[nH]1 2037593782 CWENOZKPXBSGMP-CQSZACIVSA-N 408.506 2.478 0 40 HEAB COC(=O)c1c(NC(=O)COC(=O)[C@@H]2COc3ccccc3O2)sc(C)c1C 3497522 SADSCMAOZHPFLH-AWEZNQCLSA-N 405.428 2.473 0 40 HEAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CC1 4135117 NTMLLJSBFSAHQU-UHFFFAOYSA-N 417.487 2.402 0 40 HEAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1ccc3c(c1)OCCCO3)C2=O 6436866 CEFJIRIGCPXAAL-UHFFFAOYSA-N 419.503 2.472 0 40 HEAB CCN(Cc1nc(-c2ccccc2)no1)C(=O)CN(C)S(=O)(=O)c1ccccc1 6669502 HMKVEHUEAYNNCZ-UHFFFAOYSA-N 414.487 2.406 0 40 HEAB Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1n2CCN1c1ccc(F)cc1 6749057 NOEQBCJHBXOFCD-UHFFFAOYSA-N 405.433 2.430 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CC(=O)N(Cc2ccco2)C1 6787270 DQQDLCKYPMVCNS-HNNXBMFYSA-N 417.487 2.051 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CNC(=O)c1cccc(C)c1 7777277 XNAJQVAFHNPYEL-UHFFFAOYSA-N 400.431 2.273 0 40 HEAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)COc2cccc(-n3cnnn3)c2)c1 8561952 KHHGBUUROKFBAF-IBGZPJMESA-N 409.446 2.422 0 40 HEAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CN1C(=O)N[C@H](CCc2ccccc2)C1=O 12751499 CWDXUIFFSFLDRR-GOSISDBHSA-N 423.469 2.317 0 40 HEAB C[C@@H](NC(=O)c1nn(-c2ccccc2)c2c1CCC2)c1ccc(S(N)(=O)=O)cc1 12762078 GXTKPSLKDKFLTQ-CQSZACIVSA-N 410.499 2.499 0 40 HEAB COCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1 12777194 OOBXDABTAODHAX-UHFFFAOYSA-N 424.450 2.224 0 40 HEAB O=C(NC[C@H]1CN(Cc2ccccc2)CCO1)c1cccc(NC(=O)[C@@H]2CCCO2)c1 12932561 PYZHFJIARPFHKA-VXKWHMMOSA-N 423.513 2.435 0 40 HEAB COc1ccc(CC(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)CC(=O)N3)cc1OC 13127233 BKIVMJAEQWGFCF-OAHLLOKOSA-N 407.430 2.408 0 40 HEAB O=C(c1ccc(-c2nnn[nH]2)cc1)N1CCN(Cc2nc3ccccc3s2)CC1 14168400 FIJZSRRJEZGLKB-UHFFFAOYSA-N 405.487 2.434 0 40 HEAB CC(C)Oc1ccc(OCC(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1 16575642 KLBSRZNSVRCZOL-UHFFFAOYSA-N 423.516 2.013 0 40 HEAB CC(=O)Nc1ncc(S(=O)(=O)NCC2(c3ccc(C)cc3)CCOCC2)s1 19208769 RJKBCJNYZOUYNA-UHFFFAOYSA-N 409.533 2.437 0 40 HEAB CCC(C)(C)n1nnnc1[C@@H](c1cc(OC)c(OC)c(OC)c1)N1CCN(C)CC1 19499526 BLTLGAOIOLKQAW-GOSISDBHSA-N 418.542 2.181 0 40 HEAB Cc1cc2nc(CCNC(=O)CN3C(=O)N(C)C4(CCCCC4)C3=O)[nH]c2cc1C 19661735 FMSDDWPGFLGSQA-UHFFFAOYSA-N 411.506 2.435 0 40 HEAB O=C(NCCNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)c1ccc2cc[nH]c2c1 20715963 CWKYKKPLTDLHNV-INIZCTEOSA-N 408.433 2.206 0 40 HEAB O=C(CCC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1)c1cccs1 23654259 VZBFVMDTEMKTSF-UHFFFAOYSA-N 416.528 2.125 0 40 HEAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCN3CCOCC3)ccc2C)cc1 23710869 SMJSZGBNCZFBQD-UHFFFAOYSA-N 417.531 2.166 0 40 HEAB Cc1cc(N2CCN(C(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)CC2)nc(C(C)C)n1 26556822 XWEZDCCHZIGQII-QRWLVFNGSA-N 403.552 2.011 0 40 HEAB CCOc1ccc(CN2CCN(C(=O)[C@H]3CS[C@]4(C)CCC(=O)N34)CC2)cc1 26635267 XYZJEZQUALKLCQ-WIYYLYMNSA-N 403.548 2.184 0 40 HEAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)Cn1cnc2ccccc2c1=O)CC3 29158077 DEKJGRXELDFEGO-UHFFFAOYSA-N 416.437 2.249 0 40 HEAB COc1cc2ncn(CCC(=O)N3CCN(c4ccccc4)CC3)c(=O)c2cc1OC 32102837 QAQIHSKYPAGNIV-UHFFFAOYSA-N 422.485 2.153 0 40 HEAB CCn1c(Cn2cnc3sccc3c2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 32878817 IILISVVOQBRMHV-UHFFFAOYSA-N 417.516 2.126 0 40 HEAB CN1C(=O)[C@@]2(N=c3ccccc3=C(O)N2Cc2ccc3c(c2)OCO3)c2ccccc21 36354712 IQPDLJICKUJMPX-XMMPIXPASA-N 413.433 2.004 0 40 HEAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)N1CCNC1=O)CC2 36387042 LINKIYFKXIOXIF-IBGZPJMESA-N 401.488 2.265 0 40 HEAB Cc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)NCc1ccc(N2CCCC2=O)cc1 40116130 ANIWAWLRGXVNAH-UHFFFAOYSA-N 417.469 2.126 0 40 HEAB O=S(=O)(NCC1CCN(c2ncccn2)CC1)c1ccc(Br)s1 43955668 ZFMMVUBHOWIEGW-UHFFFAOYSA-N 417.354 2.496 0 40 HEAB COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)[C@H]1Oc2ccccc2O[C@@H]1C 48325593 SLFZZYIYSVKAAT-VLIAUNLRSA-N 412.442 2.477 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)c2cc(=O)[nH]c3ccc(Br)cc23)cc1 71328499 LIRHLNGQZFDAJW-UHFFFAOYSA-N 422.260 2.190 0 40 HEAB Cn1cc(-c2ccncc2)c(-c2cccc(CNC(=O)[C@H]3CCS(=O)(=O)C3)c2)n1 72344989 OOPLFTLYULAIQH-SFHVURJKSA-N 410.499 2.200 0 40 HEAB O=C(C[C@H](CN1CCN(c2ccc(F)cc2)CC1)C(=O)O)Nc1ccccc1O 72403933 YVIVLYODTRGRCC-OAHLLOKOSA-N 401.438 2.383 0 40 HEAB COCCn1cc(C(=O)N2CCN(CCc3ccccn3)CC2)c2ccccc2c1=O 79492074 NLDVICQYKGXNEZ-UHFFFAOYSA-N 420.513 2.043 0 40 HEAB CCC(CC)[C@H](C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1)N1CCOCC1 95401783 NZJVVQOPLQUMGT-FCHUYYIVSA-N 421.557 2.452 0 40 HEAB COc1ccc(CC(=O)NC[C@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)cc1F 95981028 ZPHPFNFGAMDALX-OALUTQOASA-N 411.477 2.092 0 40 HEAB O=C1N[C@H](CC(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)C(=O)Nc2ccccc21 96115747 BUCLJIIIJXQQIS-LJQANCHMSA-N 406.417 2.333 0 40 HEAB biogenic CCCCOCCOCCOC(=O)/C=C\C(=O)OCCOCCOCCCC 100924627 NWJSKPQKMSBDIN-FPLPWBNLSA-N 404.500 2.296 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21)Nc1ccccc1F 101165877 DKVRTVNPDGWUTK-HZPDHXFCSA-N 401.785 2.411 0 40 HEAB O=C(NC[C@@H]1CN(Cc2ccccc2)CCO1)c1cccc(NC(=O)[C@H]2CCCO2)c1 104725648 PYZHFJIARPFHKA-FGZHOGPDSA-N 423.513 2.435 0 40 HEAB Cc1cccnc1NC(=O)[C@H]1CCCN([C@H](C)C(=O)Nc2sccc2C(N)=O)C1 106922165 WTOKRPZHAJEDNN-KGLIPLIRSA-N 415.519 2.228 0 40 HEAB CCOc1cc(CNS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)ccc1OC 223867261 ZUTPDERTLISWKB-UHFFFAOYSA-N 404.488 2.481 0 40 HEAB COC(=O)COc1ccc(S(=O)(=O)Nc2nccs2)cc1Br 226743955 QTFHTVPMYKRGBR-UHFFFAOYSA-N 407.267 2.258 0 40 HEAB Cc1ccc(C(=O)NC[C@H]2CC[C@H](c3nnc(-c4cnccn4)o3)CC2)c(=O)n1C 257271191 MXFFVFSAQLWZPV-SHTZXODSSA-N 408.462 2.238 0 40 HEAB O=C(Cn1cccn1)N1CCO[C@@H](c2cc(CCOc3ccc(F)c(F)c3)[nH]n2)C1 257293427 QPKDBBMTUOWBNO-LJQANCHMSA-N 417.416 2.106 0 40 HEAB CCS(=O)(=O)N(CC(=O)NCCSc1ccccc1)c1ccc2c(c1)OCO2 408703651 VUXUJZCPBCRJTH-UHFFFAOYSA-N 422.528 2.480 0 40 HEAB COc1cc2c(cc1OC)[C@@H](NC(=O)C[C@@H]1NC(=O)N(c3ccccc3)C1=O)CC2 524734534 PFOJNAOGDLWYSW-IRXDYDNUSA-N 409.442 2.322 0 40 HEAB O=C(C[C@@H]1CN(C(=O)c2cccc(O)c2)Cc2ccnn21)N1CCC(F)(F)CC1 585095693 CEQYURWIEGTVGQ-MRXNPFEDSA-N 404.417 2.434 0 40 HEAB CCn1cc(S(=O)(=O)N2C[C@H]3CCC[C@]3(COc3ncc(C)cn3)C2)nc1C 1888876252 UTGWOVOIJJPXNK-VQIMIIECSA-N 405.524 2.180 0 40 HEAB Cc1cc(N2CCC[C@](O)(CNC(=O)c3ccc4c(c3)ncn4C(C)C)C2)ncn1 2037880018 KTVUHQQWXWUTEG-QFIPXVFZSA-N 408.506 2.477 0 40 HEAB O=C(NC1CCCCC1)[C@H]1C[C@]2(CO1)CN(c1cc(C(F)(F)F)ncn1)CCO2 2056225710 ZGTWANAKQOPSTO-RDTXWAMCSA-N 414.428 2.309 0 40 HEAB COc1ccc(OC)c(C(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)c1 932425 CZNZBPSLSGCWFZ-UHFFFAOYSA-N 400.416 2.383 0 40 HEAB CN1CCN(NC(=O)CCN2C(=O)S/C(=C\c3ccc(Cl)cc3)C2=O)CC1 975587 GTFSSSYLKDIRHZ-QINSGFPZSA-N 408.911 2.045 0 40 HEAB COc1ccccc1N1CCN(C(=O)Cn2c(=S)[nH]c3ccccc3c2=O)CC1 3043751 OGPZYOTUTBKMLS-UHFFFAOYSA-N 410.499 2.416 0 40 HEAB CCOC(=O)C1=CC(=C2C(=O)N(CC)C(=S)N(CC)C2=O)c2ccccc2O1 3214540 KDGNLQHPMZFOJJ-UHFFFAOYSA-N 400.456 2.275 0 40 HEAB COC[C@H](C)NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 3256648 JOGVGIFGDROVDR-INIZCTEOSA-N 406.504 2.350 0 40 HEAB COc1cc(Cl)c(C)cc1-n1ccn(CC(=O)NCc2ccccc2)c(=O)c1=O 4569957 VVPNBEFLEPTCCO-UHFFFAOYSA-N 413.861 2.286 0 40 HEAB Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@@H](c1cc(O)ccc1O)OCC3 5346838 KYTBGAFWYJMLDT-OAQYLSRUSA-N 419.437 2.237 0 40 HEAB Cc1ccccc1Nc1nnc(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)s1 6614712 UPCVZHZQIZGKNU-LBPRGKRZSA-N 412.562 2.328 0 40 HEAB CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(=O)n(Cc2ccccc2)n1 6880004 WTFWGBAIXXADKC-UHFFFAOYSA-N 410.499 2.132 0 40 HEAB O=C(NCCNC(=O)c1cnccn1)c1ccc(-c2cc3ccccc3oc2=O)cc1 7871466 SCPOJUMZHJRNPY-UHFFFAOYSA-N 414.421 2.410 0 40 HEAB CC(C)[C@@H](NC(=O)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)C(=O)O 9012438 MYDLBGZFEPQYJJ-ZWKOTPCHSA-N 409.442 2.111 0 40 HEAB biogenic O=C1C[C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)CN1c1ccc(Cl)cc1 9036712 SKIWHYXZAXNVAV-ZDUSSCGKSA-N 422.890 2.443 0 40 HEAB Cn1c(=O)c2c(ncn2CCSc2ncc(C(F)(F)F)cc2Cl)n(C)c1=O 9222190 AJWPQFYZCSAIEQ-UHFFFAOYSA-N 419.816 2.293 0 40 HEAB COc1cc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(Cl)cc4)c3n2)ccc1O 9407958 VHCSUEZZEKKHKQ-UHFFFAOYSA-N 411.805 2.242 0 40 HEAB Cc1cc(C(=O)CCC(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)s1 9841785 ZWONYOYDHDRSGR-UHFFFAOYSA-N 424.500 2.157 0 40 HEAB O=C(c1cc2ccccc2oc1=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1 10375351 CWXIQIUKBKCVGE-UHFFFAOYSA-N 412.467 2.376 0 40 HEAB CN(CC(=O)N1C[C@@H](C(N)=O)Oc2ccccc21)Cc1ccccc1N1CCCCC1 12516933 KFTXCFKIHRXRRW-QFIPXVFZSA-N 422.529 2.388 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)CNC(=O)NCc3ccc(F)cc3)CC2)cc1 12632500 XRVBJFKFTRGUSX-UHFFFAOYSA-N 412.465 2.176 0 40 HEAB CCCCCc1nnc(NC(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)s1 12769055 WDOXCQAUUHUASF-NSHDSACASA-N 407.521 2.337 0 40 HEAB Cc1nc(C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)nn1-c1ccc(Cl)cc1 12874964 XZAFADMJQIEOHX-NSHDSACASA-N 419.894 2.368 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)CSc2ccc(NC(=O)C3CC3)nn2)n1 13702003 KDCNHEJCNGXNLX-UHFFFAOYSA-N 421.504 2.118 0 40 HEAB CCOc1ccc(-c2cc(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)cn2)cc1 13809131 XBBWFBOJOOQUKF-UHFFFAOYSA-N 407.426 2.354 0 40 HEAB COc1ccc(S(N)(=O)=O)cc1C(=O)NCc1ccc(-c2csc(C)n2)o1 16298223 VAZBQPJWWXWRRN-UHFFFAOYSA-N 407.473 2.298 0 40 HEAB Cc1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)N2CCOCC2)cc1 19819936 YQIYFCATSZYTLB-LJQANCHMSA-N 418.515 2.118 0 40 HEAB CCCn1c(=O)[nH]c(=O)c2c3c(cnc21)C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C3 19821239 YBMSZSZFWOMRLY-ZDUSSCGKSA-N 409.442 2.425 0 40 HEAB C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(c2ccccc2O)CC1 21846951 OVWUHJILIZCJOA-HXUWFJFHSA-N 408.546 2.247 0 40 HEAB COC(=O)c1n[nH]c2ccc(NC(=O)CCCn3cnc4ccccc4c3=O)cc12 25017080 ZVOBKEKDVQXETI-UHFFFAOYSA-N 405.414 2.478 0 40 HEAB COc1ccc(OC)c2c1CN(C(=O)Nc1ccc3c(c1)C(=O)N(C)C3=O)C[C@H]2O 25100133 YMDCYLFQKFGPAG-OAHLLOKOSA-N 411.414 2.011 0 40 HEAB CCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1cccs1 27343767 HKCJRPFCPMZEOK-SUMWQHHRSA-N 421.519 2.194 0 40 HEAB COc1ccc(NC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(OC)c(C)c2)cc1 28209969 TYGUERXSQWNNLZ-QGZVFWFLSA-N 418.471 2.331 0 40 HEAB CC(=O)N1CCC[C@@H](C(=O)NCCCCN2CCN(c3cccc(C)c3)CC2)C1 32915297 MCUKHTCKKNMHIS-OAQYLSRUSA-N 400.567 2.272 0 40 HEAB Cc1ccccc1[C@H](C)NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C 32946541 XVMPGWANWPZDGI-ZDUSSCGKSA-N 418.544 2.499 0 40 HEAB CS(=O)(=O)NCC1CCC(C(=O)NC2CCN(Cc3ccccc3)CC2)CC1 36709693 JEKSPDTUIQFQEC-UHFFFAOYSA-N 407.580 2.123 0 40 HEAB C[C@@H]1Oc2ccccc2N(CC(=O)N2CCC[C@H]2c2nnc3n2CCCCC3)C1=O 46352918 LXDRRTBMOKMUSX-RDJZCZTQSA-N 409.490 2.482 0 40 HEAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)NC(C)C)c2=O)cc1 57428129 NPEOWHNXMMUOBT-UHFFFAOYSA-N 401.488 2.196 0 40 HEAB CC(=O)N1CCC(N(CC(=O)NCC(F)(F)F)Cc2ccc3c(c2)CCO3)CC1 57996182 XNOKJYYVHPGUPX-UHFFFAOYSA-N 413.440 2.113 0 40 HEAB C[C@H](O)C[C@@H](C)CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 72293649 MWCJJJFSRVAJKG-CVEARBPZSA-N 408.564 2.099 0 40 HEAB CS(=O)(=O)C[C@H](NC(=O)c1nc(N2CCCC2)ncc1Cl)c1ccccc1 78996416 RUZIUFVKNLKVDM-HNNXBMFYSA-N 408.911 2.246 0 40 HEAB CN1CC2(CCN(C(=O)c3ccccn3)CC2)COc2ccccc2S1(=O)=O 96145110 LYPOVHLYIUBWEG-UHFFFAOYSA-N 401.488 2.017 0 40 HEAB CCN(CC)C[C@@H]1CCCC[C@H]1N[C@@H](C)C(=O)N1CCN(c2ncccn2)CC1 97164317 CRRZLVCTTOYNLO-SLFFLAALSA-N 402.587 2.004 0 40 HEAB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Br)cc3)[C@@]2(N)C(=O)O)cc1 218231367 RYCVXSMFKBBOER-UXLLHSPISA-N 410.289 2.479 0 40 HEAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1cc(OC)cc(OC)c1 222906634 FLZYSXFSYGIVLI-INIZCTEOSA-N 400.475 2.288 0 40 HEAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 223201003 MSSKIBXMCKDVGS-AWEZNQCLSA-N 409.483 2.325 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCOc2ccccc2Cl)cc1 223481695 RZFNPQSALNUBEN-UHFFFAOYSA-N 412.895 2.164 0 40 HEAB COc1ccccc1OCCNC(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223635105 NANFEJIUEPLGRV-UHFFFAOYSA-N 412.895 2.310 0 40 HEAB Cn1nc2cc(Br)ccc2c1C(=O)N1CC[C@H](N2C(=O)CSC2=O)C1 225704458 DJJFKCWURWPAPU-JTQLQIEISA-N 423.292 2.246 0 40 HEAB COCCNC(=S)Nc1nc(Cl)cc(N2CCN(c3ccccc3)CC2)n1 225899851 QAMQUVRTISNPLO-UHFFFAOYSA-N 406.943 2.389 0 40 HEAB O=C(O)[C@]1(CO)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 252514815 DZEFGOSBHGYSIC-JFIYKMOQSA-N 410.831 2.072 0 40 HEAB CNc1nc([C@@H]2CCN(C(C)=O)C2)nc2c1CN(C(=O)c1cccc(OC)c1)CC2 257251993 JTDWDNLYBXIRJW-MRXNPFEDSA-N 409.490 2.061 0 40 HEAB Cc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)c(C)c1 260901799 ODLRGTFNJJUSCL-INIZCTEOSA-N 404.488 2.026 0 40 HEAB O=C(NCCc1ccccn1)c1nnc2n1CCN(CC1CC1)[C@H]2c1ccccc1 306124214 BJMXVWNXNYXDST-FQEVSTJZSA-N 402.502 2.461 0 40 HEAB COc1ccc(CN2C[C@H]3[C@@H](C2)N(C)c2ncccc2S(=O)(=O)N3C(C)C)cc1 306137098 QLLILXHJJLMYCS-MOPGFXCFSA-N 416.547 2.192 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NC[C@@H]2CCCO2)C1 408588357 FQSWFNDZUOFYSM-ZFWWWQNUSA-N 416.927 2.045 0 40 HEAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NCc1ccncc1 409387633 ATDCSEZAJRGOED-UHFFFAOYSA-N 409.895 2.215 0 40 HEAB O=C(C[C@@H]1CN(C(=O)c2cc3ccccc3[nH]2)Cc2ccnn21)NCC1CCOCC1 585095403 VFGQRJVAYSTCAU-LJQANCHMSA-N 421.501 2.494 0 40 HEAB COCCN1C(=O)CC2(CCN(C(=O)Nc3ccccc3F)CC2)n2nccc21 1772596168 MUIKOHDFGNNRQM-UHFFFAOYSA-N 401.442 2.429 0 40 HEAB Cc1c(NC(=O)[C@H](C)OC(=O)COc2ccccc2)c(=O)n(-c2ccccc2)n1C 3237712 FMISUUHGKUUNFP-INIZCTEOSA-N 409.442 2.434 0 40 HEAB Cc1cc(C)n2nc(C(=O)OCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)nc2n1 3286593 AWEVLLOERZXOJG-MRXNPFEDSA-N 411.462 2.378 0 40 HEAB Cc1c(NC(=O)COC(=O)c2cccc(N(C)C)c2)c(=O)n(-c2ccccc2)n1C 3400381 NVIQQDFKWDKYFP-UHFFFAOYSA-N 408.458 2.346 0 40 HEAB CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)N[C@@]3(CCCC[C@H]3C)C1=O)OCO2 4309000 NNGKNPHBKMCQBU-BIBXISHDSA-N 401.419 2.057 0 40 HEAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(OC)ccc2OC)cc1 4778020 LOMBSZXANJWCPN-UHFFFAOYSA-N 408.476 2.410 0 40 HEAB CCCn1c(COC(=O)[C@H]2C[C@H]2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 4958618 RIEFSQGPJVEUHK-ZBFHGGJFSA-N 421.519 2.166 0 40 HEAB CCOc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc(C)cc3)c2N)cc1 4971861 KVEYZMOLYRFNHL-UHFFFAOYSA-N 408.462 2.136 0 40 HEAB Cc1ccc(S(C)(=O)=O)cc1C(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 6004235 MOQXTCKTHAEDBI-GFCCVEGCSA-N 405.428 2.311 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2oc3ccccc3c2COC)NC(=O)N[C@@H]1C 6082855 WOYNIWXKOXRKCD-LLVKDONJSA-N 402.403 2.255 0 40 HEAB Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)c2snc(C(N)=O)c2N)c1 6280930 HGSNPPUAWMZAST-UHFFFAOYSA-N 415.519 2.147 0 40 HEAB O=C(NCCc1ccccc1)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 6739021 LPVKZMWELXAJEJ-QZTJIDSGSA-N 415.540 2.339 0 40 HEAB COc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccc(F)c(F)c2)c1N 6999762 OYVPXRHIVKCOPK-UHFFFAOYSA-N 402.361 2.038 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)N[C@@H](C)c3ccco3)n2N)c(OC)c1 7548910 YGRBLRRUHQOANM-NSHDSACASA-N 403.464 2.239 0 40 HEAB O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 8241139 JSSGBBIWWZJSGA-UHFFFAOYSA-N 401.463 2.383 0 40 HEAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1 9466214 GDPMDQBOFTWHQU-INIZCTEOSA-N 401.463 2.232 0 40 HEAB CCOC(=O)c1c(C)oc2ncn(CC(=O)N3CCC(c4ccccc4)=N3)c(=O)c12 11004622 KPDXZJFOHAEXFI-UHFFFAOYSA-N 408.414 2.111 0 40 HEAB Cc1ncccc1C(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1 12187107 XDHGCFCBKKIOHJ-UHFFFAOYSA-N 412.877 2.421 0 40 HEAB O=C(CNC(=O)c1ccc2nc(-n3cccc3)sc2c1)NCCCn1ccnc1 12322189 JOKRJYIMOYBXEJ-UHFFFAOYSA-N 408.487 2.220 0 40 HEAB Cc1ccc(C)c(NC(=O)CN2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)c1 12538212 IERWTZWLCDRTAE-OAQYLSRUSA-N 409.486 2.368 0 40 HEAB O=C(Cn1c(SC(F)F)nc2ccccc21)N1CCN(c2ncccn2)CC1 12547579 ZKLWTMLYUOXMIL-UHFFFAOYSA-N 404.446 2.490 0 40 HEAB COc1ccc(C[C@H](NC(=O)CC[C@@H]2NC(=O)NC2=O)c2ccc(OC)cc2)cc1 12602485 KSPGYFVETJZEGU-OALUTQOASA-N 411.458 2.092 0 40 HEAB Cc1cc(N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)nc(C)n1 12914849 QSYXVVFPCUGKNT-UHFFFAOYSA-N 417.354 2.428 0 40 HEAB O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1C[C@@H](O)COc1ccc(Cl)cc1 12917034 HWUICWZTBIFGJT-JLTOFOAXSA-N 402.834 2.310 0 40 HEAB CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1cc(OC)c(OC)cc1OC 13567449 CVLJXZXWRLFOHI-LLVKDONJSA-N 405.476 2.392 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)[C@H](C)NC(=O)c2cc3ccccc3[nH]2)n1 13732933 QAANIKFAQJUYMN-NSHDSACASA-N 400.460 2.487 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C(=O)N(C)C)c1ccccc1 15336570 LGSBSFLGMRMYCH-RBUKOAKNSA-N 418.515 2.362 0 40 HEAB COCCN1CC=CC[C@@H](C2CCN(CC(=O)Nc3ccnn3C(C)C)CC2)C1=O 19698520 YNFDEPZPRNMIGB-IBGZPJMESA-N 417.554 2.166 0 40 HEAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCO)c(C)c1 19931300 QABIVUJRRAEFKV-IBGZPJMESA-N 404.532 2.000 0 40 HEAB C[C@H](OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)C(=O)NC(=O)NC1CC1 21977456 JMJLRCMBJAQITQ-AWEZNQCLSA-N 419.441 2.468 0 40 HEAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C)CCOc1ccccc1 23112777 AMHIUTTUVRIBTN-FQEVSTJZSA-N 402.516 2.300 0 40 HEAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1nc(O)c2sccc2n1 23805211 IHHNVJDNGOHSMQ-UHFFFAOYSA-N 413.503 2.304 0 40 HEAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1OC 30866495 RVDNVCVJVBUDQX-YJYMSZOUSA-N 420.487 2.108 0 40 HEAB CCOC(=O)N1CCN(C(=O)CCc2nc(-c3ccc(OCC)cc3)no2)CC1 32779913 DVZPJRPNMAROGS-UHFFFAOYSA-N 402.451 2.369 0 40 HEAB CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1Cl 33047739 FEKWRDDGEHWGDQ-JTQLQIEISA-N 416.746 2.300 0 40 HEAB COc1cccc(NC(=O)CN(C)C(=O)CN2C(=O)COc3ccc(Cl)cc32)c1 37142128 ZJUKYBMNWCJBPM-UHFFFAOYSA-N 417.849 2.171 0 40 HEAB COc1ccc(C(=O)N2CCN(C(=O)Cc3sc(S)nc3C)CC2)cc1OC 40051556 SWVIYSVSMDQRBB-UHFFFAOYSA-N 421.544 2.285 0 40 HEAB O=C(NC[C@@H](c1ccccc1)N1CCOCC1)N1CCN(c2nccs2)CC1 40067980 IFIWHJLWZXYKBD-SFHVURJKSA-N 401.536 2.048 0 40 HEAB CC(C)Cc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)s1 40176963 GYPZYIFSWFWLIE-UHFFFAOYSA-N 410.521 2.479 0 40 HEAB CN1CCC2(CC1)C[C@H](NC(=O)c1ccccc1-n1cnnn1)c1ccccc1O2 48302778 RIIFGWALZMXAOB-SFHVURJKSA-N 404.474 2.380 0 40 HEAB CCCCN(C)C(=O)CSc1nnc2c(=O)n(Cc3ccc(F)cc3)ccn12 48987609 BBACLADZAKKYBH-UHFFFAOYSA-N 403.483 2.429 0 40 HEAB COC(=O)c1ccccc1NC(=O)Cn1nc2c(Oc3ccccc3)nccn2c1=O 49008219 DPSXCAVFPNQPDG-UHFFFAOYSA-N 419.397 2.109 0 40 HEAB O=c1cc(CN2CCN(c3ccccc3O)CC2)nc2ccc(Br)cn12 57406252 VJJOQDRXXYKDRA-UHFFFAOYSA-N 415.291 2.485 0 40 HEAB O=C(CCS(=O)(=O)c1ccccc1)NCC1CCN(C(=O)c2ccoc2)CC1 77099710 CHQIDBHVWBESOL-UHFFFAOYSA-N 404.488 2.112 0 40 HEAB CCn1c(CN2C[C@@H]3CCC[C@@H]32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 79051892 KRKLXDSQEKLMJO-YJBOKZPZSA-N 404.536 2.061 0 40 HEAB COc1ccc(CC(=O)NCCn2c(C)nc3cc(OC)c(OC)cc3c2=O)cc1 85874951 QWZLEQSVWXILDJ-UHFFFAOYSA-N 411.458 2.090 0 40 HEAB biogenic COCc1cc(=O)c(O)c([C@H](CC(=O)OC)c2cc3cccc4c3n(c2=O)CC4)o1 96115154 WEISBRXZRNWDAG-OAHLLOKOSA-N 411.410 2.058 0 40 HEAB biogenic COc1cc([C@H]2SCC(=O)Nc3c2c(O)nn3C2CCOCC2)cc(OC)c1O 96117354 KRIPJABSBFBDKB-QGZVFWFLSA-N 421.475 2.438 0 40 HEAB O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 102314739 VGORDRUIGKTDMY-AZHAFVHUSA-N 419.484 2.405 0 40 HEAB Cc1cccc(N([C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)c1 220127769 STLKAXVCCZDQHC-LJQANCHMSA-N 415.559 2.494 0 40 HEAB COc1cccc([C@@H]2C[C@@H](O)C[C@H](c3cccc(OC)c3)C23C(=O)NC(=O)NC3=O)c1 248255411 RUDVMWLZLIKDKD-IDHPPYADSA-N 424.453 2.078 0 40 HEAB NC(=O)C[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)CCCn2cccn2)C1 257256530 KLWMDEVDOUFXTG-NRFANRHFSA-N 402.470 2.366 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc(F)cc2)c1 260619400 KXTOCRRTOZOOFK-CYBMUJFWSA-N 410.467 2.341 0 40 HEAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)NCCCO 408679380 WHFHUFQZMBHFQX-UHFFFAOYSA-N 412.895 2.327 0 40 HEAB O=C(CCc1ccccc1)N1CC[C@](O)(CNCc2cc(F)cc(F)c2)[C@@H](O)C1 585283144 CLRUVBXEXRYDLI-UNMCSNQZSA-N 404.457 2.012 0 40 HEAB Cn1nc(C2CCOCC2)cc1C(=O)N[C@](C)(C(N)=O)c1cccc(C(F)(F)F)c1 1517101435 QFTCILTUJDRTFN-IBGZPJMESA-N 424.423 2.463 0 40 HEAB CSc1nc2ccccc2c(=O)n1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 1889130375 AJIZTTKMXQNHON-OAHLLOKOSA-N 408.483 2.237 0 40 HEAB CCCOc1c(CN2CCO[C@@]3(COCC(=O)N(C(C)C)C3)C2)cccc1OC 2037983623 AOQCXUGNGMBJQZ-QFIPXVFZSA-N 406.523 2.322 0 40 HEAB COc1ccc(CN2CCO[C@@]3(CO[C@H](C(=O)N4CCC(C)(OC)CC4)C3)C2)cc1 2056226043 ILFNWMPGZKBYFX-NZQKXSOJSA-N 418.534 2.083 0 40 HEAB COc1ccc(CNS(=O)(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)cc1 1325778 APBPGQPXQFXPEX-UHFFFAOYSA-N 424.544 2.395 0 40 HEAB CSCC[C@H](NC(=O)[C@H](C)Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)O 2126628 PIUQWHRUBDAABM-ZBEGNZNMSA-N 405.472 2.372 0 40 HEAB biogenic O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccnc1Cl 2645348 UEJQIYXKSRIIFC-UHFFFAOYSA-N 423.878 2.315 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@H]1c1ccccc1 4455853 KYAXOHSWBBBXLV-UMEYKSNOSA-N 405.479 2.193 0 40 HEAB C[C@@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C(=O)Nc1ccc(C(N)=O)cc1 4546465 OUPQELMSZCZRIY-BZNIZROVSA-N 413.455 2.159 0 40 HEAB COc1ccc(CCNC(=O)[C@H](C)NS(=O)(=O)c2cc(C)ccc2OC)cc1 4815418 UXWBKSLAVWGNCE-HNNXBMFYSA-N 406.504 2.038 0 40 HEAB CC(C)CCn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3)n2C)n(C)c1=O 4910186 WSMDYDYZXGIPML-UHFFFAOYSA-N 415.519 2.211 0 40 HEAB Nn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccc(F)cc1 5473902 NSUSETLIHUZFEQ-KRWDZBQOSA-N 413.478 2.490 0 40 HEAB CC(C)CN(C(=O)CSc1nc(-c2cccs2)n[nH]1)[C@H]1CCS(=O)(=O)C1 6561504 YZRGWHCWAHGSBC-LBPRGKRZSA-N 414.578 2.297 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(Cl)cc2)cc1OC 6931598 IYGOATDDSQCNBU-GFCCVEGCSA-N 412.895 2.340 0 40 HEAB CC(C)OCCCNC(=O)CN1CC[C@@]2(CCC1=O)CC(=O)c1ccccc1O2 12086345 NVTGTYLQZKXQQQ-QFIPXVFZSA-N 402.491 2.334 0 40 HEAB COc1ccc2sc(N(CCN3CCOCC3)C(=O)c3ccnn3C)nc2c1 12444210 IEAVVMQPKTUHNH-UHFFFAOYSA-N 401.492 2.017 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ccc3nnc(C4CC4)n3n2)CC1 13701043 SFRCCHCQQUXIFM-UHFFFAOYSA-N 407.434 2.085 0 40 HEAB Cn1nc(C(=O)N2CCOCC2)cc1C(=O)Nc1ccc(Br)cc1F 13961536 BBCXBPLFBZMMLE-UHFFFAOYSA-N 411.231 2.046 0 40 HEAB CNC(=O)[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccccc2O1 14246948 JXIWYKDYPGQFKH-OAHLLOKOSA-N 400.378 2.408 0 40 HEAB O=C(CCC(=O)c1cccs1)NCCC(=O)OCC(=O)Nc1ccc(Cl)cn1 16046738 VIRNYWZHTIRUQL-UHFFFAOYSA-N 423.878 2.448 0 40 HEAB COc1ccccc1CNC(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1OC 16187971 AOPUEBFGOYXQDR-UHFFFAOYSA-N 412.895 2.294 0 40 HEAB O=C(Cn1cnc2cc(Cl)ccc2c1=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 17735583 FINXPLHJEOXPQF-OAHLLOKOSA-N 423.922 2.008 0 40 HEAB C[C@H](Oc1cccc(F)c1)C(=O)NC1CCN(c2ncc3c(n2)CCOC3)CC1 19079974 VXJMUSJVEUCBHA-AWEZNQCLSA-N 400.454 2.241 0 40 HEAB COCC(=O)Nc1cccc([C@@H]2CN(Cc3ccccc3)C[C@]23COCCC(=O)N3)c1 19593044 FAWUHLFLZVXZST-URXFXBBRSA-N 423.513 2.146 0 40 HEAB CCOC(=O)c1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)c1 20106215 GDRZQQWWHSNCDM-UHFFFAOYSA-N 405.476 2.358 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)N2C[C@H](C)O[C@H](C)C2)ccc1C 22228138 JVUCHMAVBRTZSM-IXDOHACOSA-N 411.568 2.462 0 40 HEAB CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)NCc1ccccc1OC(F)F 22604420 QLJZJFDXJMDTIU-UHFFFAOYSA-N 423.441 2.499 0 40 HEAB CCc1nc2sc([C@@H](c3ccc(OC)cc3)N3CCN(C(C)=O)CC3)c(O)n2n1 22855141 HIAPSBABNFPNJU-QGZVFWFLSA-N 415.519 2.321 0 40 HEAB C[C@@H]1Cc2cc(C(=O)NC[C@@H](c3ccsc3)N(C)C)ccc2N1S(C)(=O)=O 23133196 AJAHPHLUQWPGFC-ACJLOTCBSA-N 407.561 2.491 0 40 HEAB O=C(CN1CCN(c2ccc(F)cc2)CC1)NCC1(N2CCOCC2)CCCCC1 23642394 YMFZJHCRVJVHSE-UHFFFAOYSA-N 418.557 2.099 0 40 HEAB C[C@H](C(=O)NC(=O)NCC(F)(F)F)N1CCN(Cc2ccc(F)cc2Cl)CC1 30155202 WPDOJBQHPRMNLA-LLVKDONJSA-N 424.826 2.373 0 40 HEAB COc1cccc(C(=O)N2CCN(CCCN3C(=O)c4ccccc4C3=O)CC2)c1 32761097 REYVJQUPMPTSGY-UHFFFAOYSA-N 407.470 2.139 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3)CC2)cc1 36007958 XCCCQVIZSMMISV-UHFFFAOYSA-N 403.504 2.030 0 40 HEAB Cn1c(N2CCN(CC(=O)c3ccccc3)CC2)nc2sc3c(c2c1=O)CCC3 36338947 IKVQQUSJBZHOBY-UHFFFAOYSA-N 408.527 2.489 0 40 HEAB Cn1cc([C@H](C(=O)O)N2CCCN(c3ncccn3)CC2)c2cc(C(=O)O)ccc21 36358995 BLYXRFRAYXNUNL-GOSISDBHSA-N 409.446 2.005 0 40 HEAB O=C(Cc1ccc(-n2cccn2)cc1)Nc1ccc(CC(=O)N2CCOCC2)cc1 40108826 IQGBPBQDOLOWHR-UHFFFAOYSA-N 404.470 2.455 0 40 HEAB O=C1C[C@H](C(=O)NCc2ccccc2)c2c(nc(Nc3ccc(F)cc3)[nH]c2=O)N1 40399679 IZSMTMUBQHSWBG-HNNXBMFYSA-N 407.405 2.395 0 40 HEAB CCCCc1ccc(NC(=O)Cn2c(N3CCOCC3)nc(COC)cc2=O)cc1 67219917 NZVNJAOFAJPDGV-UHFFFAOYSA-N 414.506 2.208 0 40 HEAB COc1ccc(Cl)cc1NC(=O)Cn1ccn(-c2ccccc2OC)c(=O)c1=O 67256498 RITKBWFPPNJZPE-UHFFFAOYSA-N 415.833 2.309 0 40 HEAB COC(=O)[C@@H](NC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C)C(C)C 72003887 CMAAPBGLVKIWIG-ZDUSSCGKSA-N 401.389 2.006 0 40 HEAB O=C(NC[C@]1(O)CCOc2ccccc21)C(=O)Nc1ccc(OC(F)(F)F)cc1 77100020 XEZUXMJVBSXJLK-GOSISDBHSA-N 410.348 2.310 0 40 HEAB O=C(NCc1cccnc1)C1=NO[C@]2(CCCN(C(=O)Cc3cccc(F)c3)C2)C1 96225065 HLFDFVLRNHSRSY-JOCHJYFZSA-N 410.449 2.217 0 40 HEAB CC(C)C(=O)N1CCC[C@H]1c1cc2nc3c(c(O)n2n1)CN(C1CCOCC1)CC3 100234195 VKXNSQVCAWYJFI-IBGZPJMESA-N 413.522 2.292 0 40 HEAB O=C(O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1 205792953 PRHFYFVOPPXVEB-XNTDXEJSSA-N 404.444 2.199 0 40 HEAB COc1ccc(CNC(=O)c2ccc(C)c(N(C)S(C)(=O)=O)c2)c(OC)c1OC 222458252 SKGHTTFUNHHXIL-UHFFFAOYSA-N 422.503 2.347 0 40 HEAB Cc1cccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)c1 222793335 WKMNDMXDRUAQLV-UHFFFAOYSA-N 418.515 2.020 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)Nc2cc(-c3cccc(F)c3)[nH]n2)ccc1OC 223040562 IUFWLPNBSYTRPY-UHFFFAOYSA-N 404.423 2.385 0 40 HEAB CCCc1ccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 224390154 MPYNNXUOHYJQHB-FQEVSTJZSA-N 418.515 2.361 0 40 HEAB Cc1ccc(OCCNC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)c(C)c1 225169096 BSPVLIALNPTEAJ-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB COC(=O)c1ccc(NC(=O)C(=O)NC[C@](O)(c2ccsc2)c2ccco2)cc1 240104243 UMWOUVXSXGHLIW-FQEVSTJZSA-N 414.439 2.119 0 40 HEAB CCS(=O)(=O)N(CC(=O)NC[C@H](C)c1ccccc1)c1ccc2c(c1)OCO2 260841706 BTGVDEUITSCLDC-HNNXBMFYSA-N 404.488 2.491 0 40 HEAB COc1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2cc(C)ccc2OC)cc1OC 408560752 PUYDJPAQRWPMQJ-ZDUSSCGKSA-N 408.476 2.326 0 40 HEAB COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(C)=O)cc1 408608523 NWTRTIHXCZJEDX-UHFFFAOYSA-N 405.476 2.212 0 40 HEAB CN(C)C[C@H](O)COc1ccc(NC(=O)Nc2ccccc2Cn2cncn2)cc1 502617763 IJGYJEICVQVJGY-SFHVURJKSA-N 410.478 2.272 0 40 HEAB NC(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)c2cc3ccccc3[nH]2)CCO1 585282460 DSFIQPKVKRFFHM-JOCHJYFZSA-N 411.433 2.473 0 40 HEAB CC(=O)N[C@H]1CC2(CCN(C(=O)COc3cc(C)ccc3Cl)CC2)OC[C@]1(C)O 2037885169 VKDNDEJYALYFCD-ICSRJNTNSA-N 424.925 2.064 0 40 HEAB COC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(I)cc1 1424922 AJTYJACCHDBRCU-LBPRGKRZSA-N 411.261 2.157 0 40 HEAB COc1ccc(CNC(=O)CC[C@@H]2N=C3c4ccccc4NC(=S)N3C2=O)cc1 2966756 DPIJXKHLDTZUJR-KRWDZBQOSA-N 408.483 2.460 0 40 HEAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CN1C(=O)CN(C)C1=O)CC2 3387337 FNMCNYYYSBAHJA-QFIPXVFZSA-N 423.469 2.072 0 40 HEAB CCNC(=S)N(CCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 4160475 SXHLKJDJWVIAFR-UHFFFAOYSA-N 404.536 2.295 0 40 HEAB COC(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(S(C)(=O)=O)cc3)o2)cc1 5240618 UUKQPVPFOIDSQN-UHFFFAOYSA-N 401.400 2.179 0 40 HEAB O=C(COc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(C4CCCC4)n3)CO[C@H]12 5433975 AHMZEFOQGGWIJF-SEIRJHJZSA-N 424.501 2.276 0 40 HEAB biogenic,in-vitro Cc1cccc(O[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1 6237315 DTVVFNLFFJGKHH-MRXNPFEDSA-N 406.479 2.435 0 40 HEAB CN(Cc1nc2ccccc2s1)C(=O)CSc1nnnn1C[C@H]1CCCO1 8724404 XYEXYIRWWFTTHQ-GFCCVEGCSA-N 404.521 2.213 0 40 HEAB CCCN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2cccc(Cl)c2)c(=O)n1C 8725044 SOQZLJHTPJQQCS-UHFFFAOYSA-N 400.870 2.204 0 40 HEAB COc1ccc(C(=O)COC(=O)CSc2nnnn2-c2ccccc2)cc1OC 9026425 RCIMKPDWYZZYPE-UHFFFAOYSA-N 414.443 2.198 0 40 HEAB COc1ccc(N2C[C@H](CNS(=O)(=O)c3ccc(OC)c(C)c3)CC2=O)cc1 9035745 GQLFQBISMPHLJP-HNNXBMFYSA-N 404.488 2.344 0 40 HEAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2nccnc2N)sc2c1CCCC2 10139339 CKYZEMAIMFZBIT-SNVBAGLBSA-N 418.475 2.360 0 40 HEAB CS(=O)(=O)N1CCc2cc(C(=O)NCc3ccccc3Cn3cccn3)ccc21 10235156 LBQBNVAIWLMOEJ-UHFFFAOYSA-N 410.499 2.184 0 40 HEAB COc1cccc(C(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)c1OC 10375282 RKSYPZBIIHHHMD-UHFFFAOYSA-N 404.488 2.287 0 40 HEAB COc1ccc(CC(=O)N2CCC3(CC2)CNC(=O)c2ccccc2O3)cc1OC 12225175 VCANJPXRKHVBQB-UHFFFAOYSA-N 410.470 2.430 0 40 HEAB O=C(Cn1nc2n(c1=O)CCCCC2)Nc1ccc(I)cc1 12780212 LMRRCLOTPUKOSZ-UHFFFAOYSA-N 412.231 2.015 0 40 HEAB CC(=O)N[C@H]1[C@H](Oc2ccc(Cl)cc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O 12897707 DMHKPRRULSREKX-OWQNAKTJSA-N 419.861 2.424 0 40 HEAB biogenic O=C(CCCNC(=O)c1ccco1)NCCNC(=O)c1ccc(C(F)(F)F)cc1 12932651 XMTIRWDZWXSSFX-UHFFFAOYSA-N 411.380 2.355 0 40 HEAB CCc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(C5CC5)n4n3)CC2)cc1 13848531 UOQCTCXVAQPJQG-UHFFFAOYSA-N 412.519 2.075 0 40 HEAB Cc1cc(C)c(CNC(=O)CCNS(=O)(=O)c2ccc(C(C)C)cc2)c(=O)[nH]1 14250881 VVLDAHXUOVIKDP-UHFFFAOYSA-N 405.520 2.100 0 40 HEAB COc1ccc(CN2CCC[C@@H]2c2nc(=O)c3c([nH]2)CN(C(C)=O)CC3)cc1OC 19019036 YIBHHOMMNJKWNX-GOSISDBHSA-N 412.490 2.029 0 40 HEAB COc1cc(C(=O)N2CCCC[C@H]2c2nc3c(c(=O)[nH]2)CN(C(C)C)CC3)ccn1 19448190 RUVHSWXGTJMTKJ-SFHVURJKSA-N 411.506 2.307 0 40 HEAB CCc1c(C)nc([C@@H]2CCCN2C(=O)COc2c(OC)cccc2OC)[nH]c1=O 19521578 FRQACFNYDPOGSO-HNNXBMFYSA-N 401.463 2.400 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)N2CCC[C@@H](c3cc4ncccc4cn3)C2)CC1 19572269 NPGGNCBTPIWFPR-QGZVFWFLSA-N 402.520 2.007 0 40 HEAB Cc1ccc(N2C(=O)c3ccc(C(=O)NCCCN4CCOCC4)cc3C2=O)cc1 19848897 ILVWIAZHCVTMLX-UHFFFAOYSA-N 407.470 2.248 0 40 HEAB CCn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)ccc21 19936829 HNFLOMLCBBIVER-UHFFFAOYSA-N 417.487 2.134 0 40 HEAB CCS(=O)(=O)c1ccc(O)c(NC(=O)CCc2nc(-c3ccncc3)no2)c1 22100999 KRGGVCPYBCSUJP-UHFFFAOYSA-N 402.432 2.202 0 40 HEAB O=C(NCc1cccnc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 22688014 ATPKQAJJAKNJPD-IBGZPJMESA-N 413.474 2.427 0 40 HEAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N(C)C)cc2)cc1 28207293 UXDHKFIJGKRSPH-UHFFFAOYSA-N 406.460 2.131 0 40 HEAB CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc(N2C(=O)CCC2=O)cc1 29230513 KJEHNGDLPZDVQH-UHFFFAOYSA-N 409.442 2.449 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c(C)c1 34857578 YTXGVDIJZJGZTF-OAQYLSRUSA-N 409.486 2.226 0 40 HEAB COc1ccc2nc3c(cc2c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@H]1CCCCN31 35375738 XRWMSFDKZVJGJS-QGZVFWFLSA-N 408.458 2.195 0 40 HEAB COC(=O)[C@@H](C)NC(=O)c1nc(NS(=O)(=O)c2ccc(Cl)cc2)sc1C 36576019 VVACYLPSZGBCNT-MRVPVSSYSA-N 417.896 2.197 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NCCCN2CCO[C@H](c3ccccc3)C2)c1 36700205 XDVUGGQNEMPYNI-FQEVSTJZSA-N 420.531 2.446 0 40 HEAB CC(=O)Nc1ccc(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 39978225 YLYDIRRUAKUFPD-FQEVSTJZSA-N 400.500 2.403 0 40 HEAB CN(c1ccccc1)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1 40149752 LPINDQXQBPNOBR-UHFFFAOYSA-N 401.488 2.307 0 40 HEAB C[C@H]1CCCN(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)C1 47110813 LYOBYWQBNPDLNC-RBUKOAKNSA-N 407.580 2.326 0 40 HEAB CCOC(=O)C[C@@H](NC(=O)CNC(=O)c1ccccc1F)c1cccc(OC)c1 57390542 SKOUTUWUPCATPP-GOSISDBHSA-N 402.422 2.375 0 40 HEAB CC(C)(C)OC(=O)N1CCN(C(=O)CC[C@H]2NC(=O)c3ccccc3N=C2O)CC1 79475730 KKRYUNAHQFNHDF-MRXNPFEDSA-N 416.478 2.246 0 40 HEAB COC(=O)N1CCC(CNC(=O)c2cc(-c3cc(OC)ccc3OC)nn2C)CC1 90567481 VVGQQQAGASGHGA-UHFFFAOYSA-N 416.478 2.313 0 40 HEAB COc1ccc(N2CCC[C@@H](C(=O)NCCc3ccc(OC)c(OC)c3)C2)nn1 95479134 KRYHABFZMHGHBU-MRXNPFEDSA-N 400.479 2.078 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)NC[C@H](O)c2cc(Cl)cc(Cl)c2)CC1 97576568 LEMJJRIOQDHGJB-HNNXBMFYSA-N 409.335 2.205 0 40 HEAB CCOc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]32)cc1 101165945 LNARJVUSSGFAFN-RBUKOAKNSA-N 423.429 2.026 0 40 HEAB CC1=NN(C(=O)CC23C[C@H]4C[C@H](C2)CC(n2ncnn2)(C4)C3)[C@@](O)(C(F)(F)F)C1 169620038 FBBZKNYMJIIHCX-WYEXVOONSA-N 412.416 2.218 0 40 HEAB COc1ccc(CCCNC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)cc1 224985267 ILIVJMLGQMAWCS-UHFFFAOYSA-N 406.504 2.073 0 40 HEAB CC(C)CCCC[C@H](CC(=O)N[C@H](CO)C(=O)O)OC(=O)C[C@H](O)CCC(C)C 225457121 ZIMOUPHGHTXJRD-KZNAEPCWSA-N 417.543 2.254 0 40 HEAB biogenic,in-vitro COc1cccc(OC)c1CNC(=O)C[C@H](NS(C)(=O)=O)c1ccc(F)cc1 225942920 RNYCLPSDXSUSOC-INIZCTEOSA-N 410.467 2.140 0 40 HEAB CC1(C)CN(S(=O)(=O)c2ccccc2)C[C@@H]2CN(Cc3nccs3)CCN21 253407343 VXQZPAKWIOAUCC-INIZCTEOSA-N 406.577 2.112 0 40 HEAB biogenic,in-vitro Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408654488 GURKULNPVRHIGU-HHDFAXHISA-N 416.861 2.326 0 40 HEAB CCOc1ccc(NC(=O)COc2cccc([C@H]3CC(=O)N=C4N=CNN43)c2)cc1 409377144 FDEYPCUNDQVDJX-GOSISDBHSA-N 407.430 2.279 0 40 HEAB Cc1cccn2cc(CCN3C(=O)[C@H](C(N)=O)[C@H]4C[C@@]3(C)Oc3ccccc34)nc12 524734689 CPERJCWNHKWAJZ-WCAVRKLYSA-N 404.470 2.411 0 40 HEAB COc1ccc(-c2noc(CN3CCN(C(=O)c4n[nH]c5c4CCCC5)CC3)n2)cc1 642114311 SNVFVPVHUJBHQR-UHFFFAOYSA-N 422.489 2.305 0 40 HEAB Cc1c(C(=O)NC[C@H]2CC(=O)N(Cc3ccccc3)C2)nnn1-c1ccc(F)cc1 1888941718 OIVXSPVGXBMSOX-QGZVFWFLSA-N 407.449 2.493 0 40 HEAB Cc1cc(N2CCOCC2)nc(N2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)n1 1889103551 MKPUDKMCCUGVMM-UHFFFAOYSA-N 423.443 2.065 0 40 HEAB O=S(=O)(NCCc1ccccc1)c1ccc(S(=O)(=O)NC2CCCC2)cc1 1325850 YCQCEGQKJHWOPM-UHFFFAOYSA-N 408.545 2.429 0 40 HEAB COc1ccc(CCNC(=O)COC(=O)c2cc(OC)c(OC)cc2OC)cc1 3373114 MYPYAAKCKKFLCC-UHFFFAOYSA-N 403.431 2.237 0 40 HEAB O=C(COC(=O)CNC(=O)c1ccc(Br)cc1)NCc1ccccc1 3375684 FXOZVDVZWHKSTJ-UHFFFAOYSA-N 405.248 2.039 0 40 HEAB Cc1ccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(C)(=O)=O)cc1 4036208 NWWWGVHFRVGOLM-GOSISDBHSA-N 407.517 2.477 0 40 HEAB CCOC(=O)[C@](NC(=O)NCCc1ccc(OC)c(OC)c1)(OCC)C(F)(F)F 4208054 CMHKSETUWYKIKX-KRWDZBQOSA-N 422.400 2.404 0 40 HEAB CC(C)(C)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1=O 4975778 GRUDTYILVXZLPZ-HNNXBMFYSA-N 407.536 2.447 0 40 HEAB Cn1c(=O)c2c(nc(CN3CCCCC3)n2Cc2cccc(Cl)c2)n(C)c1=O 6174409 HNAFIKZNMZKYJD-UHFFFAOYSA-N 401.898 2.121 0 40 HEAB CCCN(C(=O)c1cccc(OC)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 6626105 KRCMIXHQGOKIEM-UHFFFAOYSA-N 408.458 2.233 0 40 HEAB O=C(NC1CC1)[C@@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)c1ccccc1 7046204 IWJPEEKDXKDWEU-WBMJQRKESA-N 407.517 2.159 0 40 HEAB O=C(Cc1ccc(F)cc1)OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 7514735 QODJSAFETKDLMJ-IBGZPJMESA-N 419.474 2.127 0 40 HEAB Nc1nc(COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)nc(Nc2ccccc2)n1 8394004 GHUSFESTMIMFFB-MRXNPFEDSA-N 418.457 2.289 0 40 HEAB O=C(CN1C(=O)N[C@@]2(CCCCc3ccccc32)C1=O)NCc1ccc2c(c1)OCO2 8719645 SCVJBZSSPVLUKZ-HSZRJFAPSA-N 421.453 2.205 0 40 HEAB CC[C@@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(OC)nc1 9365690 MYHVXUHKBIPGIZ-PXAZEXFGSA-N 402.476 2.182 0 40 HEAB O=S(=O)(NCCOc1ccc(-c2cccs2)nn1)c1ccc2c(c1)OCCO2 9853603 URCWOMIGXUXPBG-UHFFFAOYSA-N 419.484 2.334 0 40 HEAB CN(C(=O)c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F)c1ccccc1 12031296 PEPAIVSBFMHFMC-HNNXBMFYSA-N 411.476 2.063 0 40 HEAB Cc1nn(C)cc1C1=NS(=O)(=O)N(C)C(C(=O)Nc2ccc(F)c(Cl)c2)=C1 12155199 DCQDVGJXPIZHFD-UHFFFAOYSA-N 411.846 2.023 0 40 HEAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccno4)o3)cc2)CC1 12234468 PIXKQKJQLWOQEU-UHFFFAOYSA-N 417.447 2.398 0 40 HEAB Cc1ccc(OC[C@@H](O)CNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C(C)C)cc1 12239023 BJSMASSMRDZBMZ-HNNXBMFYSA-N 420.487 2.202 0 40 HEAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O 12780737 JIAOHRNYLSYDQO-UHFFFAOYSA-N 421.906 2.339 0 40 HEAB CCOc1ccccc1-n1nnnc1SCC(=O)c1ccc2c(c1)NC(=O)CO2 12931460 YLCRIATVBKOGQA-UHFFFAOYSA-N 411.443 2.367 0 40 HEAB Cc1cccc(C(=O)O)c1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 13464595 JOVCRTPMPXWSBH-UHFFFAOYSA-N 424.500 2.279 0 40 HEAB CC(=O)c1cccc(N(CC(=O)NCCCN2CCCCCC2)S(C)(=O)=O)c1 13669894 WXXKLYXBTFIGMU-UHFFFAOYSA-N 409.552 2.038 0 40 HEAB Cc1nc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)sc1C(=O)O 14123839 IICSDMRKEXLKQX-CYBMUJFWSA-N 409.489 2.332 0 40 HEAB Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(C(=O)N(C)C)cc3)C(=O)[C@H]2C)cc1 14163913 PIGMISXPDYIBCD-OAHLLOKOSA-N 408.458 2.493 0 40 HEAB C[C@@H](C(=O)NC1CCCCC1)N(C)CC(=O)N1CCN(Cc2ccccc2)CC1 14190069 ZNCMSRFJBVNVIE-IBGZPJMESA-N 400.567 2.100 0 40 HEAB CCN(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccc(F)cc1 16678352 LHBPEKPGWUJKEV-UHFFFAOYSA-N 423.485 2.324 0 40 HEAB COc1ccccc1C1(CNC(=O)C(=O)NCc2ccc(F)cc2)CCOCC1 16975573 CGNHVUSERYAZCK-UHFFFAOYSA-N 400.450 2.315 0 40 HEAB C[C@H](NC(=O)c1cccs1)C(=O)N1CCC(O)(Cn2ccc3ncccc32)CC1 19077805 BJQREPMVZFLVBA-HNNXBMFYSA-N 412.515 2.270 0 40 HEAB O=C(COC[C@H]1CCCO1)N1CCC(c2cc(C(F)(F)F)n3ncnc3n2)CC1 19292064 USFXBLYOWUTWMH-CYBMUJFWSA-N 413.400 2.045 0 40 HEAB COc1cc(CC(=O)N[C@@H]2CCC(=O)N[C@H]2c2ccsc2)cc(OC)c1OC 19549650 ZMAJDTZWYABUIZ-KUHUBIRLSA-N 404.488 2.453 0 40 HEAB Cc1nn(CC(=O)N2CCC[C@@H]2c2nc(O)c3c(n2)CN(C(C)C)CC3)c(C)c1C 19556471 JANBSNMOHNSPTO-LJQANCHMSA-N 412.538 2.434 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)N2CCCC[C@@H]2c2n[nH]cc2-c2ccncc2)CC1 19572311 GAGFEJTVNAMVRP-GOSISDBHSA-N 417.535 2.197 0 40 HEAB COc1ccc([C@@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)cc1OC 20013008 DURLJMMJBCSHLV-CYBMUJFWSA-N 410.467 2.341 0 40 HEAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(-n2cnnn2)ccc1Cl 20724415 ROTYEAIZYAIIDH-SFHVURJKSA-N 424.848 2.311 0 40 HEAB O=C(C[C@H](NCCCN1CCOCC1)C(=O)O)Nc1cc(Cl)cc(Cl)c1 22997122 UKLJFZNPUXUYRJ-HNNXBMFYSA-N 404.294 2.087 0 40 HEAB COCCNC(=O)Cn1nc2c(c1NC(=O)Cc1ccccc1Cl)CSC2 23138955 USGPUFWVMCSWDG-UHFFFAOYSA-N 408.911 2.227 0 40 HEAB CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2nnc(SCc3ccccc3)s2)C1 25899037 UMMAHRVDJCQCRB-CYBMUJFWSA-N 412.562 2.441 0 40 HEAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)N(CC)CC)cc1Cl 28208252 OBMDSZFNXSBJJR-UHFFFAOYSA-N 406.932 2.292 0 40 HEAB CC(C)(C(=O)N1CCN(C(=O)[C@H]2CCCN(c3cnccn3)C2)CC1)c1ccccc1 29902991 ZEMFJVZQYHZEFM-IBGZPJMESA-N 421.545 2.342 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)[C@@H](C)SC)c1 31676832 HEOKGGUUPKJKKA-CQSZACIVSA-N 415.581 2.244 0 40 HEAB Cc1cccc(NC(=O)CSCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1 31687468 AIVBJARUKOAJSB-UHFFFAOYSA-N 401.488 2.244 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H]3CCCC[C@@H]3C)CC2)c(C)c1 34857646 UXUPOQVUPBPRFT-PKOBYXMFSA-N 407.580 2.305 0 40 HEAB O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccc2c(c1)CCC2 35380186 CPQKXJAZEXLPMW-JOCHJYFZSA-N 421.497 2.098 0 40 HEAB CC(C)c1ccccc1NC(=O)C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1 36357132 LNDJPXNHMOFAGF-IBGZPJMESA-N 415.515 2.328 0 40 HEAB Cc1cc(C)n2nc(CC(=O)N3CCCN(C)c4nc5ccccc5nc43)nc2n1 40131499 JJXAETUYLKNUBH-UHFFFAOYSA-N 402.462 2.100 0 40 HEAB COc1ccccc1N1CCN(C(=O)C2CN(C(=O)c3ccc(F)c(F)c3)C2)CC1 62022623 FCZJAFPXPPFJFY-UHFFFAOYSA-N 415.440 2.394 0 40 HEAB Cc1ncn(CC(=O)N2CCC(c3nnc(-c4ccc(F)cc4)o3)CC2)c(=O)c1C 70641629 IOWCKOYHNCGNNE-UHFFFAOYSA-N 411.437 2.455 0 40 HEAB COCCn1nc([C@@H]2CCCN(C(=O)c3ccccc3OC)C2)n(C2CC2)c1=O 77150340 AVMQAUWKVYEVOV-OAHLLOKOSA-N 400.479 2.055 0 40 HEAB Cc1nnc(-c2ccccc2C(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)o1 84291720 DWBXINVXKIQVPC-UHFFFAOYSA-N 420.425 2.372 0 40 HEAB O=C(NCc1ccccc1)NC1(C(=O)N[C@@H]2CCCN(c3ncccn3)C2)CCCC1 84539212 SVMJGUREOKFNJX-LJQANCHMSA-N 422.533 2.374 0 40 HEAB CCOC(=O)C1=C(COC(=O)Cc2ccc(O)cc2)NC(=O)N[C@@H]1c1ccccc1 84792441 KPBOXGKWIIWDCV-HXUWFJFHSA-N 410.426 2.349 0 40 HEAB Cc1ccc(C(=O)NCCCCCc2nnc3ccccn23)c(-n2cnnn2)c1C 95473380 SFGLXWGMHCWOBK-UHFFFAOYSA-N 404.478 2.465 0 40 HEAB O=C(Nc1ccc(F)cc1OC(F)F)N1CCC(N[C@@H]2CCS(=O)(=O)C2)CC1 95971986 WGWHSXKRKPTHQJ-CYBMUJFWSA-N 421.441 2.200 0 40 HEAB CCN1CCC[C@@H](CNS(=O)(=O)c2ccc(CCNC(=O)C(C)(C)C)s2)C1 95983266 QHWXWQSNQZDZEK-HNNXBMFYSA-N 415.625 2.463 0 40 HEAB COCc1cc(=O)c(O)c([C@@H](CC(=O)OC)c2cc3cc(OC)ccc3[nH]c2=O)o1 96116210 MYXNAMRVNBEPSS-AWEZNQCLSA-N 415.398 2.037 0 40 HEAB biogenic CC(C)n1cnc([C@@H]2CN(S(C)(=O)=O)c3ccc(C(=O)NC4CCCC4)cc32)n1 96267814 LWACOBYIZBPGNB-QGZVFWFLSA-N 417.535 2.443 0 40 HEAB C[C@@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)[C@@H]1C[C@H]2CC[C@H]1C2 102251549 XVEDIQTWALXESI-AESZEHBQSA-N 410.511 2.401 0 40 HEAB CN1CCC(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)CC1 113932576 PPHFFYGFMISQOV-UHFFFAOYSA-N 405.495 2.231 0 40 HEAB COC(=O)c1ccc(C)c(NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)c1 225421984 UWGUAXIDGHAJBV-UHFFFAOYSA-N 412.493 2.419 0 40 HEAB Cc1cc(C)c2nc(C)c(C(=O)NCCn3nnn(-c4cccs4)c3=O)cc2c1 257232786 GMKHRVWMNIDSKN-UHFFFAOYSA-N 408.487 2.394 0 40 HEAB COCCOc1ccc(C(=O)N2[C@H](C(N)=O)C[C@@H](N(C)C)[C@@H]2c2ccccc2)cc1 257247012 IWYPKCPFPJKSBQ-HKBOAZHASA-N 411.502 2.083 0 40 HEAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 260838354 RGKUZALAEKGYAT-CQSZACIVSA-N 420.487 2.110 0 40 HEAB COC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC 409013591 MWAOGPHILUXDOR-CXUHLZMHSA-N 414.389 2.479 0 40 HEAB CCOC(=O)N1CCC(N2CCOC[C@@](O)(COc3ccc(F)c(F)c3)C2)CC1 585282497 LCRNGHXDVZJCPT-HXUWFJFHSA-N 414.449 2.028 0 40 HEAB O=C(NCc1cccc(-c2cnco2)c1)[C@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F 1640576390 RGWNARKZVAGGIA-AZUAARDMSA-N 423.444 2.301 0 40 HEAB Cc1cc(C)n(-c2cc(OCC3CCN(c4ncnc5c4cnn5C)CC3)ncn2)n1 1775970401 LLFRVVUESCTMDI-UHFFFAOYSA-N 419.493 2.251 0 40 HEAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NC1CC1 802781 VEHFWIGAPNTMRI-UHFFFAOYSA-N 406.435 2.071 0 40 HEAB COCCNC(=O)CCCn1c(=S)[nH]c2ccc(Br)cc2c1=O 2973727 JPPNJRLBEDSDFN-UHFFFAOYSA-N 400.298 2.364 0 40 HEAB CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1 3250069 UFGUBFYLQIMPFH-UHFFFAOYSA-N 422.528 2.355 0 40 HEAB CC1(C)CCc2c(cc(OCC(=O)NCCCO)c3c4c(c(=O)oc23)CCC4)O1 4089756 KZEWXGDRAXSTHY-UHFFFAOYSA-N 401.459 2.263 0 40 HEAB biogenic CN(C(=O)COC(=O)c1sc2ccccc2c1Cl)[C@H]1CCS(=O)(=O)C1 4870883 JFNSQAWESPLXLH-JTQLQIEISA-N 401.893 2.357 0 40 HEAB CCOC(=O)C1=C(CSc2nccn2C)NC(=O)N[C@H]1c1ccccc1OC 4911437 QNIFJIAGFYORNT-INIZCTEOSA-N 402.476 2.392 0 40 HEAB O=C1C[C@H](C(=O)Nc2ccc(Cl)cc2)NC(N2CCN(c3ccccc3)CC2)=N1 4914819 XZSHKMLFBLCMHD-GOSISDBHSA-N 411.893 2.345 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2cc3cccnc3n(Cc3ccccc3)c2=O)CC1 5304240 YOPGCGYOYGAKLZ-UHFFFAOYSA-N 420.469 2.359 0 40 HEAB CC(=O)Nc1ccc(NC(=O)Cn2nc(-c3ccc4c(c3)OCO4)ccc2=O)cc1 5398346 GPJYMAFNTLTLAF-UHFFFAOYSA-N 406.398 2.236 0 40 HEAB CC(C)CNC(=S)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@H]12 5433872 ONJGVMOJSNYSIY-XJNFMUPTSA-N 419.576 2.272 0 40 HEAB biogenic,in-vitro CCn1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c(=O)c2ccc(C)nc21 6635229 ORASQHGIWBYOGY-UHFFFAOYSA-N 409.398 2.249 0 40 HEAB Cc1cccc(N2CCn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)c1C 9157006 RPUOQKMFEPYCIO-UHFFFAOYSA-N 422.533 2.151 0 40 HEAB O=C(CN1C(=O)COc2ccccc21)Nc1ccc2nc(N3CCOCC3)sc2c1 9594078 NGQLBKUVKGUZBI-UHFFFAOYSA-N 424.482 2.497 0 40 HEAB O=C(COC(=O)CSc1ncnc2sccc12)NCc1ccc2c(c1)OCO2 9671864 LNFJTWILJUFPTL-UHFFFAOYSA-N 417.468 2.372 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(NS(C)(=O)=O)c1 10329157 ZQKBNXKUFOEQDV-UHFFFAOYSA-N 408.432 2.114 0 40 HEAB CN1C[C@@H](NC(=O)CC(C)(C)CC(=O)O)C[C@H]1c1nc(Cc2ccccc2)no1 12529905 ZFEDQRSHCOEWEQ-HOTGVXAUSA-N 400.479 2.413 0 40 HEAB biogenic,in-vitro Cc1nn(C)c2sc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc12 12796654 FIKIRJCFCAQGBR-UHFFFAOYSA-N 422.507 2.229 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2 12799981 NZKVLXMWSWPBCZ-UHFFFAOYSA-N 419.455 2.437 0 40 HEAB O=C(Cn1ncc(=O)c2ccccc21)Nn1cnc2scc(-c3ccco3)c2c1=O 12942611 NTLXYQFXBRKGBE-UHFFFAOYSA-N 419.422 2.198 0 40 HEAB COc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)cc1OC 15842976 VREBIUGTYKGDAG-LBPRGKRZSA-N 404.444 2.269 0 40 HEAB COc1ccccc1CNC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N(C)C)cn1 18533823 WQSGMODPQDAMJW-CYBMUJFWSA-N 409.533 2.138 0 40 HEAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)[C@@H](C)N3CCOCC3)CC1)N2 19128377 NAEMMMJBOLFVCK-HYVNUMGLSA-N 411.497 2.141 0 40 HEAB CCOC(=O)[C@H]1C[C@H](O)CN1Cc1nc(-c2cccnc2OC2CCCCC2)no1 19530319 KSQRUNNTWFXRJE-WMLDXEAASA-N 416.478 2.341 0 40 HEAB CN(CC(=O)Nc1ccc([C@@H]2NC(=O)c3cccnc3N2C)cc1)Cc1ccncc1 19590921 YTBUDIJACHOKER-OAQYLSRUSA-N 416.485 2.426 0 40 HEAB CCN1CCN([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCO3)c2ccccc2)CC1 19819892 MOKOSZLQBJIXRW-IBGZPJMESA-N 417.531 2.072 0 40 HEAB O=C(CCn1nnc2ccccc2c1=O)Nc1nc2ccccc2nc1N1CCCC1 21553252 PQGLHTSFDBXETC-UHFFFAOYSA-N 415.457 2.364 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(CCc3ccccc3)CC2)nc1 22015846 BPDYDQDDGVKALN-UHFFFAOYSA-N 402.564 2.477 0 40 HEAB COc1cccc(N(CC(=O)N[C@@H](C)COc2ccc(C)cc2)S(C)(=O)=O)c1 22332299 ROFSKWRIDPJQFZ-INIZCTEOSA-N 406.504 2.353 0 40 HEAB CCc1nc2sc([C@@H](c3cccc(C)c3)N3CCN(CCO)CC3)c(O)n2n1 22578257 FSOLIEYLQCQZTP-QGZVFWFLSA-N 401.536 2.067 0 40 HEAB COc1cccc(OCCOC[C@H](O)CN2CCN(c3ccccc3F)CC2)c1 23224728 BFWSUMOFDJVYAD-GOSISDBHSA-N 404.482 2.413 0 40 HEAB CCOC(=O)c1cnn(-c2ccc(C(=O)NCc3nnc4ccccn34)cc2)c1C 24651043 WILBEKKGCPYXRG-UHFFFAOYSA-N 404.430 2.330 0 40 HEAB C[C@H]1CN(c2ccc(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)cn2)C[C@@H](C)O1 30038188 OHVHUWRCHSQXJB-OKILXGFUSA-N 404.492 2.319 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(c3ccc4nnc(C)n4n3)C2)cc1 32102670 JJTOFHPOZWWEJV-INIZCTEOSA-N 408.462 2.465 0 40 HEAB O=C1NC(=O)C2(CCN(c3nc(-c4cccnc4)nc4sc5c(c34)CCC5)CC2)N1 32860429 WKEJGDBUZKMNHN-UHFFFAOYSA-N 420.498 2.420 0 40 HEAB Cc1cc(C(=O)Nc2cc3c(cc2Br)OCCO3)c2c(=O)[nH]n(C)c2n1 32991796 DLCFAUJTBYJSQW-UHFFFAOYSA-N 419.235 2.356 0 40 HEAB CC[C@@H](C)[C@@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)OC 36580070 YSYRIPZQPKTNRF-RDTXWAMCSA-N 400.479 2.223 0 40 HEAB O=C(CN1CSCC1=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 40024701 ABSMRRPKIMZKMQ-UHFFFAOYSA-N 422.860 2.325 0 40 HEAB O=C(Cc1csc(N2CCCC2=O)n1)NCCC(=O)N1CCCc2ccccc21 40122580 PVHGZEGUVWNDCX-UHFFFAOYSA-N 412.515 2.298 0 40 HEAB O=C(Cc1cccc(-c2nn3c(CC(=O)N4CCCC4)nnc3s2)c1)N1CCCC1 41127004 RTYXXXWCSJOQHM-UHFFFAOYSA-N 424.530 2.183 0 40 HEAB O=C1N[C@@H]2CS[C@@H](CCCCC(=O)OCCc3c[nH]nc3C(F)(F)F)[C@H]2N1 56230507 HJEORZHQFADMLG-MDZLAQPJSA-N 406.430 2.240 0 40 HEAB Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccc(C(F)(F)F)c3)n2)n1 77196903 SPPYJDVOHPZWSD-UHFFFAOYSA-N 405.380 2.495 0 40 HEAB COc1cccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(C)(=O)=O)c1 89469834 HMFGBTUDVYFOBN-SFHVURJKSA-N 423.516 2.177 0 40 HEAB CN1C(=O)C[C@@H](NC(=O)c2ccc(S(C)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1 95454073 UJPWWQGTKWWKAF-AEFFLSMTSA-N 406.891 2.445 0 40 HEAB CCn1cnnc1[C@@H]1CCCN(C(=O)Nc2ccc(OC)c(-n3nnnc3C)c2)C1 95460931 JXENJKBFQBFTEL-CQSZACIVSA-N 411.470 2.002 0 40 HEAB Cn1c(=O)n2n(c1=O)C1(COC(c3ccccc3)c3ccccc3)[C@@H]3[C@H]4C2[C@H]2[C@@H]1[C@@H]2[C@@H]43 104283233 QXZGEFKPNBLQFJ-NCLHWCMKSA-N 413.477 2.156 0 40 HEAB COc1ccccc1CNC(=O)[C@@H](C)N(c1ccc(OC)c(OC)c1)S(C)(=O)=O 220230098 VSXBMJPKWODEAP-CQSZACIVSA-N 422.503 2.183 0 40 HEAB CC[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(c1ccccc1F)S(C)(=O)=O 220595920 UPEQCQSNXRKZMK-OAHLLOKOSA-N 408.451 2.415 0 40 HEAB O=C(O)CCN1C(=O)[C@@H]2Sc3[nH]c(=O)sc3[C@H](c3ccc(Cl)cc3)[C@@H]2C1=O 222103798 FWFUBMTZVJRQNE-NTZNESFSSA-N 424.887 2.156 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)NCCOc2cc(C)ccc2C)Oc2ccccc21 224014695 BJHAHTBNEIYGSE-FQEVSTJZSA-N 418.515 2.416 0 40 HEAB COc1ccc(S(=O)(=O)NCCOc2ccccc2C)cc1N1C(=O)CCC1=O 225131730 QAKFBDNPVPVGJM-UHFFFAOYSA-N 418.471 2.014 0 40 HEAB COc1ncccc1CN1C[C@H]2Cn3c(nnc3C(=O)Nc3cccc(F)c3)C[C@H]2C1 306134116 NDVMTIMHTZSRTC-HOTGVXAUSA-N 422.464 2.377 0 40 HEAB O=C(CN1C(=O)COc2ccccc21)N1CCO[C@]2(CCCC[C@H]2N2CCCC2)C1 306144395 ZECFCIYTVDPZMA-NFBKMPQASA-N 413.518 2.048 0 40 HEAB Sc1nnc2c(Nc3ccccc3I)nc3nonc3n12 408719087 CNIISXKXSSSCID-UHFFFAOYSA-N 411.188 2.297 0 40 HEAB Cc1ccccc1S(=O)(=O)N1CCC2(CC1)CO[C@H](CN1CCC[C@H]1CO)C2 585103483 GRZIRCVQUIEFCJ-OALUTQOASA-N 408.564 2.012 0 40 HEAB COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1 4035301 AIZIVTMFUWKFCD-UHFFFAOYSA-N 423.491 2.348 0 40 HEAB CCCCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCC(C)CC3)ccc2c1=O 4791308 YQJOCPULGSPYGV-UHFFFAOYSA-N 400.523 2.342 0 40 HEAB CCOC(=O)c1sc2c(c1C)c(=O)n(Cc1ccccc1)c(=O)n2CCN(C)C 6759801 SMFQTFKCKHWGGG-UHFFFAOYSA-N 415.515 2.320 0 40 HEAB CCCNC(=O)[C@H](C)NC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1 7227557 KZXIRPQQBKUVSW-HNNXBMFYSA-N 403.504 2.440 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CN3CCc4ccccc43)CC2)c1 7360161 DUEYMYGHFYCQLE-UHFFFAOYSA-N 413.543 2.199 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)NC3(CCCCCC3)C1=O)CC2 8273821 OFUZGDZKOHHDQT-UHFFFAOYSA-N 415.490 2.233 0 40 HEAB Cc1cc(NC(=O)[C@H](C)SCC(=O)N(C)CC(=O)Nc2cccc(F)c2)no1 8313924 XOVAYVCZBIHGGQ-LBPRGKRZSA-N 408.455 2.279 0 40 HEAB CCOC(=O)CSc1nnc(NC(=O)c2cc(OC)c(OC)c(OC)c2)s1 9366874 XDJMRLSPAIZLBV-UHFFFAOYSA-N 413.477 2.471 0 40 HEAB C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCc1cccc(NC(=O)C2CC2)c1 10773936 ILMUSPZSWHGYCO-ZDUSSCGKSA-N 419.478 2.157 0 40 HEAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(CN2C(=O)CNC2=O)cc1 10898062 AFGSWDMCJLCNAZ-UHFFFAOYSA-N 403.442 2.196 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nnnn2-c2cccc(C)c2)CC1 11618184 VHBZOVXUDMPJHU-CQSZACIVSA-N 403.508 2.253 0 40 HEAB COc1ccc(OC)c(-c2ccc(=O)n(CCNC(=O)NCc3ccccc3)n2)c1 11694466 HQYAYGASYODPLI-UHFFFAOYSA-N 408.458 2.427 0 40 HEAB CC[C@@H]1Oc2ccc(C(=O)c3ccco3)cc2N(CC(=O)N[C@@H](C)COC)C1=O 12241956 VVBXTYDBRUEMSK-BBRMVZONSA-N 400.431 2.166 0 40 HEAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1cc(F)cc(F)c1 12781223 NOAYVIPOUZPREV-UHFFFAOYSA-N 409.458 2.051 0 40 HEAB CCCn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)ccc1=O 14199901 NKFNOHYHCSCBOR-UHFFFAOYSA-N 418.519 2.470 0 40 HEAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1cccc(Cl)c1 15047722 RFJQKZVTINUWPQ-LJQANCHMSA-N 415.877 2.405 0 40 HEAB C[C@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1ccc(F)cc1 17123393 VNKUIMCGPWTGMG-ZDUSSCGKSA-N 405.426 2.341 0 40 HEAB O=C(N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1)C(F)(F)F 18192657 GINFMPKWXNNURB-GFCCVEGCSA-N 406.368 2.244 0 40 HEAB COc1ccccc1C1(O)CCN(CC(=O)NCCc2nc3ccccc3[nH]2)CC1 19569240 JWSCSDUBRWGHET-UHFFFAOYSA-N 408.502 2.214 0 40 HEAB COc1ccc(-c2nc3n(n2)[C@H](CC(=O)Nc2ccc4c(c2)OCCO4)C(=O)N3)cc1 20729408 OAQAPKNTSHTKDS-OAHLLOKOSA-N 421.413 2.247 0 40 HEAB CCCn1c(N2CCN(C(=O)NC3CCCCC3)CC2)nc2c(C)nn(C)c2c1=O 28557040 AJSCCVQMOSWLCR-UHFFFAOYSA-N 415.542 2.013 0 40 HEAB CC(C)C[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(F)c(Cl)c1 32095033 HKQLJVIAXIFNRN-WFASDCNBSA-N 419.906 2.319 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)NC[C@@H]3CN(CC(C)C)CCO3)CC2)c(F)c1 32863583 ZKMCWKAZQCKEKD-LJQANCHMSA-N 420.529 2.217 0 40 HEAB OCc1ccc(CN2CCC[C@H]2c2nc(-c3ccc(N4CCOCC4)nc3)no2)o1 35425282 CIOCAHPZSLQUQK-SFHVURJKSA-N 411.462 2.391 0 40 HEAB biogenic,in-vitro COCCOc1ccc(-c2noc([C@@H]3CCCN3C3CCN(C(C)=O)CC3)n2)cn1 35425370 LZZXHVITSHDVHB-SFHVURJKSA-N 415.494 2.305 0 40 HEAB biogenic,in-vitro COc1cc(F)ccc1-c1ccc(=O)n(CC(=O)Nc2nnc(C3CC3)s2)n1 49547548 WEJSAECZQLULTL-UHFFFAOYSA-N 401.423 2.426 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2C)cc1 57521245 BMEGWNUXMBGDGI-UHFFFAOYSA-N 400.460 2.478 0 40 HEAB C[C@@H](C(=O)N1CCCC1)N1CC[C@]2(CCC1=O)NC(=O)c1cc(Cl)ccc1N2 72326585 YFVXZXFSDRIIQH-RBZFPXEDSA-N 404.898 2.215 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN3C(=O)N(Cc4ccc(C)cc4)C[C@H]3C2)cc1 96269098 PTMUIASBXDYVSF-SFHVURJKSA-N 415.515 2.314 0 40 HEAB biogenic,in-vitro CCOC(=O)C1=NN(c2cccc(C)c2)[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12 100934929 ONTWLJTVVSVKPA-IEBWSBKVSA-N 407.426 2.301 0 40 HEAB O=S(=O)(CC12C3[C@@H]4[C@H]1C1[C@@H]2[C@@H]3C4(Br)C12OCCO2)c1ccccc1 102438020 MRBFUIJSQFBONF-JDSYMCIWSA-N 409.301 2.089 0 40 HEAB NC(=O)C1CCN(C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)CC1 216343430 VYGFSGGMBZVMHE-UHFFFAOYSA-N 421.906 2.478 0 40 HEAB COc1ccc(CCCNC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)cc1 219441929 NTPRKNCZKNMRKT-UHFFFAOYSA-N 416.499 2.369 0 40 HEAB O=C(NCc1ccnc(N2CCOCC2)c1)c1ccc(O[C@H]2CCSC2)nc1 225716582 UBLDBOOQBOOZQN-KRWDZBQOSA-N 400.504 2.128 0 40 HEAB COc1ccc([C@@H](CC(=O)Nc2ccc(OC)cc2OC)NS(C)(=O)=O)cc1 225956269 OSPKWANAVDCTDV-QGZVFWFLSA-N 408.476 2.332 0 40 HEAB COc1ccc(S(=O)(=O)NCC2CCN(c3ncc(F)cn3)CC2)cc1Cl 244909689 ARLSNTDKJQCLAU-UHFFFAOYSA-N 414.890 2.473 0 40 HEAB COc1cc(/C=c2\sc3ncnn3c2=O)ccc1OCC(=O)Nc1cccc(C)c1 256055280 AQQGAIRDWUMCCK-ZDLGFXPLSA-N 422.466 2.033 0 40 HEAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)[C@H]1CCCN(S(C)(=O)=O)C1 260743148 NZCWZXKTFLVARD-RYUDHWBXSA-N 401.326 2.398 0 40 HEAB CC(C)n1cnc([C@@H]2CN(C(=O)c3ccn(C)n3)C[C@]23CCN(CC2CC2)C3=O)c1 306129765 IMIHTIUUEJYIJU-HTAPYJJXSA-N 410.522 2.066 0 40 HEAB O=C(O)[C@@H]1CCN(S(=O)(=O)c2cccc(Br)c2F)CC1(F)F 565799656 PKCOKWPKDMJFLS-ZETCQYMHSA-N 402.188 2.319 0 40 HEAB O=C(NC[C@@H]1CCC2(CN(C(=O)c3c[nH]c4ccccc34)C2)OC1)c1cnccn1 575406833 VCTUMNWWMZYMLI-HNNXBMFYSA-N 405.458 2.009 0 40 HEAB COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(c2ccc(C3CC3)nn2)CC1 575619722 KSYIIBOEMNDVKZ-UHFFFAOYSA-N 402.520 2.490 0 40 HEAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CC(S(=O)(=O)c2nccn2C)C1 585322935 NTXBNIBQBVNSIX-UHFFFAOYSA-N 420.878 2.335 0 40 HEAB Cc1ccc([C@H](CNC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)N(C)C)cc1 620820534 JGHLOXWTDDJVEN-PKTZIBPZSA-N 410.562 2.316 0 40 HEAB CC(=O)OC[C@@]1(CC(=O)N2CCCC2)CCCN1C(=O)CCn1ccnc1C(C)C 643586855 GDVCTQLOKKBXRA-QFIPXVFZSA-N 418.538 2.333 0 40 HEAB CC(C)(C)c1cn2nc(OCC3CCN(C(=O)c4cc(O)ncn4)CC3)ccc2n1 1888890229 NTJXJGVSOOKELM-UHFFFAOYSA-N 410.478 2.454 0 40 HEAB Cc1nc(S(=O)(=O)N2CC[C@H]3CN(c4cc(C(F)(F)F)ccn4)C[C@@H]32)cn1C 1889149554 RGNOMDCAFKEYAS-JSGCOSHPSA-N 415.441 2.042 0 40 HEAB CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCC(=O)C(C)(C)C)cc2)CC1 4216427 ZSFLNCULALIVSZ-UHFFFAOYSA-N 416.565 2.001 0 40 HEAB O=C(NCCCn1ccnc1)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2 4317523 MOBKTXGTTXAECN-UHFFFAOYSA-N 414.466 2.100 0 40 HEAB CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(OCC(C)C)c(OC)c2)CC1 4333326 SQIQRWBABVAWJJ-UHFFFAOYSA-N 422.478 2.188 0 40 HEAB CCOCCc1nnc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)s1 4731776 UGAMKBFARQEGIG-AWEZNQCLSA-N 406.483 2.286 0 40 HEAB C[C@@H]1Cc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O 4787832 SFRAEZLHOBHJDY-MCMMXHMISA-N 407.426 2.160 0 40 HEAB Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2c1nc1n2CCCN1Cc1ccco1 5458156 PENDMNAINSHFKT-UHFFFAOYSA-N 409.421 2.087 0 40 HEAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1 6171387 VEMZFXZVEJAOMM-HOTGVXAUSA-N 418.515 2.451 0 40 HEAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nc2c1c(=O)n(C)c(=O)n2C 6198425 FXWYWZCSJAHYAN-UHFFFAOYSA-N 423.498 2.338 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(C)ccc2OC)cc1 6595205 FTGDWVHQROYQHU-UHFFFAOYSA-N 420.487 2.440 0 40 HEAB COc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1 7058827 FQFXLJOIJLEMDG-UHFFFAOYSA-N 404.488 2.367 0 40 HEAB Cc1ccc(F)cc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O 7061321 IMRDFZXBOZDJKS-NRFANRHFSA-N 413.405 2.311 0 40 HEAB CC(=O)c1cccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 8034319 JZSPQDNHPQALKQ-UHFFFAOYSA-N 418.471 2.358 0 40 HEAB Cc1ccccc1Nc1nc(N)nc(COC(=O)Cn2c(=O)oc3ccccc32)n1 8161429 DHTUEVZVKQEFRP-UHFFFAOYSA-N 406.402 2.157 0 40 HEAB COc1ccc(CNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1 9453683 FWBFZWREFYYLMC-UHFFFAOYSA-N 423.448 2.242 0 40 HEAB Cc1nc(-n2nc(C3CC3)cc2NC(=O)[C@H]2COc3ccccc3O2)[nH]c(=O)c1C 12127490 WGVLITZSSSGPHT-QGZVFWFLSA-N 407.430 2.228 0 40 HEAB C[C@H]1CCCCN1C(=O)Cn1nc2c(cc1=O)CCc1nc(N3CCCCC3)ncc1-2 12236862 QGXUBEMPXCUBFA-INIZCTEOSA-N 422.533 2.190 0 40 HEAB COc1cc(OC)cc([C@@H](NS(=O)(=O)N2CCC(C)CC2)c2nccn2C)c1 12535821 JGOXPFGSKMKRPG-GOSISDBHSA-N 408.524 2.093 0 40 HEAB O=C(COC(=O)Cc1ccc(Br)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1 12985688 FRJGJIRGZFSUGV-UHFFFAOYSA-N 404.220 2.343 0 40 HEAB CCn1c(SC)nnc1[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1 13565171 GXSSVELOQIRNHB-CYBMUJFWSA-N 424.548 2.359 0 40 HEAB O=C(CCc1nc2ccccc2c(=O)n1C1CC1)OCc1cc(=O)n2ccsc2n1 18994880 GEALEDHNHVMFAG-UHFFFAOYSA-N 422.466 2.477 0 40 HEAB Cc1ccc2c(c1)C(=O)N(CC(=O)NCc1ccccn1)CC1(CCN(C)CC1)O2 19218607 UWTQSCRHVOXCHS-UHFFFAOYSA-N 408.502 2.005 0 40 HEAB CC(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)Cc3cccc(C)c3)[nH]c2=O)C1 19234755 WQXSGLGSIVWATD-FQEVSTJZSA-N 408.502 2.279 0 40 HEAB C[C@@H](OC(=O)c1ccc(NC(=O)C2CC2)s1)C(=O)Nc1ccc(C(N)=O)cc1 21725302 VEYPGPYLPKECTF-SNVBAGLBSA-N 401.444 2.380 0 40 HEAB Cc1ccc(C)c(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)NC(C)C)cc2)c1 22228687 RVRSNGWHPYKHFE-UHFFFAOYSA-N 417.531 2.288 0 40 HEAB O=c1ccc2cc(S(=O)(=O)Nc3ccc(N4CCCS4(=O)=O)cc3)ccc2o1 23015856 XPZJZPKLAQMSAS-UHFFFAOYSA-N 420.468 2.134 0 40 HEAB Cc1sc2ncn(CC(=O)Nc3nc(CN4CCOCC4)cs3)c(=O)c2c1C 23312372 HWXFCTXNXKCXQX-UHFFFAOYSA-N 419.532 2.002 0 40 HEAB Cc1nc(C2(NC(=O)CN3C(=O)N(C)C4(CCCCC4)C3=O)CCCCC2)no1 23508169 SIWZGSAKUCLQMX-UHFFFAOYSA-N 403.483 2.251 0 40 HEAB COC(=O)c1n[nH]c2ccc(NC(=O)Cn3cnc4c(oc5ccccc54)c3=O)cc12 25016421 OUCNFEUYYXNEFT-UHFFFAOYSA-N 417.381 2.444 0 40 HEAB CCn1c(=O)[nH]c(=O)c2cc(C(=O)Nc3ccccc3OCC(F)(F)F)cnc21 26138132 ISJHXMXNORJVJO-UHFFFAOYSA-N 408.336 2.298 0 40 HEAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)[C@H]1COc2ccc(Cl)cc2C1 27123820 SOYBRMPTEWVCSJ-OAHLLOKOSA-N 408.907 2.458 0 40 HEAB O=C(Cn1cccc2c(=O)n(Cc3ccccn3)c(=O)nc1-2)Nc1cccc(Cl)c1 32615372 DGLFDEKCBLSLRM-UHFFFAOYSA-N 421.844 2.245 0 40 HEAB COc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)c(OC)c1 33271415 PAKAWOGTOIUWLB-OAHLLOKOSA-N 419.445 2.418 0 40 HEAB COc1ccc(-n2cnc3cc(C(=O)NCC(OC)OC)ccc3c2=O)cc1Cl 36359741 PSEUZNHFARDHRO-UHFFFAOYSA-N 417.849 2.396 0 40 HEAB CN(C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccccc1 36385490 NLUBDNLNZMIDAX-UHFFFAOYSA-N 413.543 2.145 0 40 HEAB C[C@@H](C(=O)N(C)c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 37467020 ZUGZMVDLTHVFJS-SFHVURJKSA-N 401.532 2.186 0 40 HEAB CS(=O)(=O)NC[C@@H]1CCCN(C(=O)c2cccc(OCc3cccnc3)c2)C1 48263739 HIFUHHGBRBCXLY-INIZCTEOSA-N 403.504 2.062 0 40 HEAB COc1ccc(C)cc1CN1CCN(S(=O)(=O)c2cc(C(=O)O)cs2)CC1 49609508 FQMOXDYSEUKONX-UHFFFAOYSA-N 410.517 2.270 0 40 HEAB NC(=O)c1cc(-c2csc(NC(=O)CCNC(=O)c3ccc(F)cc3)n2)c[nH]1 53795890 MGRGTNFMXHLUJS-UHFFFAOYSA-N 401.423 2.135 0 40 HEAB CCOC(=O)C1=C(CN2CCCN(C)CC2)NC(=O)N[C@H]1c1ccccc1Cl 67287348 UYIMEBOAOBOGHN-SFHVURJKSA-N 406.914 2.149 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2cccc3ccccc23)cc1 89873176 PRBSCEWHYPGSGE-UHFFFAOYSA-N 412.467 2.003 0 40 HEAB O=C(Nc1cccc(F)c1)N1CCN([C@H]2CCCN(C3CCOCC3)C2=O)CC1 95998794 XHWHLUUIWMUATO-IBGZPJMESA-N 404.486 2.145 0 40 HEAB COc1ccc2[nH]cc(CCNC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)c2c1 96115878 DFWPVXMTMIVXFQ-FQEVSTJZSA-N 420.469 2.366 0 40 HEAB biogenic COc1cccc(CN2C[C@H]3CCN(c4ncc(F)cn4)CC[C@H]3S2(=O)=O)c1 96145381 JUCPPGPOOYJHQI-CRAIPNDOSA-N 406.483 2.055 0 40 HEAB COc1ncccc1C1(O)C[C@@H]2CC[C@@H](C1)N2C(=O)c1cccc2c1C(=O)N(C)C2 100172270 MNNAZSSHXWIZEE-HOTGVXAUSA-N 407.470 2.331 0 40 HEAB CC[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)NCc1ccccc1 139112990 DYLXPZXGCQQQHJ-JKSUJKDBSA-N 409.490 2.281 0 40 HEAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)c2)CC1 169293529 UKUMXDSLARUORL-GQIGUUNPSA-N 421.563 2.094 0 40 HEAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)C)c(C)c2)c(OC)c1 223246347 RSXFZCCUVQFOFC-UHFFFAOYSA-N 408.476 2.280 0 40 HEAB COc1ccc(C)cc1N(CC(=O)NCCOc1ccccc1C)S(C)(=O)=O 223673478 UZDDTDHFXXEQBK-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)NCCN1Cc2ccccc2OCC1=O 238809868 AAUPYWBOQSFXAY-UHFFFAOYSA-N 410.879 2.048 0 40 HEAB CC(=O)NCC(=O)N1CC[C@@]2(C)[C@@H]1CCC(=O)N2Cc1ccc(C(F)(F)F)cc1 257245876 IRLXKTSNKBNERL-LPHOPBHVSA-N 411.424 2.324 0 40 HEAB COc1ccc(N([C@H](C)C(=O)NCCOc2ccccc2OC)S(C)(=O)=O)cc1 260796166 XZDZBECIRMXBEQ-OAHLLOKOSA-N 422.503 2.054 0 40 HEAB COc1ccccc1CN1CC2(CN(CCc3ccccc3)C[C@H]3C[C@@H](O)CN32)C1 514289491 MNAQRQMNXUYEPE-DHIUTWEWSA-N 407.558 2.243 0 40 HEAB biogenic,in-vitro Cc1ccc(Cl)cc1S(=O)(=O)N(c1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1O 575426303 QWGCRRGKJAMCKR-HOTGVXAUSA-N 415.920 2.002 0 40 HEAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN([C@H]2CCC[C@H]2O)CC1 592406996 IPSBLVZXWGTULV-OTWHNJEPSA-N 407.942 2.152 0 40 HEAB Cc1cn2nc(OCC3CCN(C(=O)Cn4c(=O)oc5ccccc54)CC3)ccc2n1 1888929027 XDNAEAZWCOQJKQ-UHFFFAOYSA-N 421.457 2.263 0 40 HEAB COc1ccc(OC)c(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1 2622768 OFGFFHVDDCLVMF-UHFFFAOYSA-N 411.414 2.055 0 40 HEAB C[C@H](C(=O)OCC(=O)NCc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O 3286251 SNFQYKGWTYTVFZ-GFCCVEGCSA-N 400.818 2.184 0 40 HEAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 5059422 JZOFAMNCHMCSLO-UHFFFAOYSA-N 420.487 2.042 0 40 HEAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)N1CCNC1=O 5627136 DPMBVEBGGBISEE-UHFFFAOYSA-N 407.883 2.489 0 40 HEAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccccn2)sc(C(=O)N(C)C)c1C 5692806 ZIEPETFNZFTZRO-UHFFFAOYSA-N 419.459 2.126 0 40 HEAB CCOC(=O)C1=C(COC(=O)Cc2ccc(Br)cc2)NC(=O)N[C@H]1C 5896882 WZWNFUPMQRNKEZ-JTQLQIEISA-N 411.252 2.053 0 40 HEAB O=C(NC1CC1)[C@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)c1ccccc1 7046207 IWJPEEKDXKDWEU-MLGOLLRUSA-N 407.517 2.159 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1cccc(F)c1 7640345 HCUACIJNSBMKCH-UHFFFAOYSA-N 408.451 2.036 0 40 HEAB COc1ccc(CN(C)C(=O)CCCNC2=NS(=O)(=O)c3ccccc32)cc1F 7734634 DVQVTVZCNQMIJQ-UHFFFAOYSA-N 419.478 2.312 0 40 HEAB O=C(c1cccs1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 8090154 HLMROJUIWAHOCE-UHFFFAOYSA-N 408.501 2.056 0 40 HEAB Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2ccccc2OCC(N)=O)C1=O 8278262 MHAZEMRWCWZAHK-UKTHLTGXSA-N 413.817 2.179 0 40 HEAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccc2c(c1)OCCCO2 8328912 MDHXWAGQWYNNSQ-UHFFFAOYSA-N 409.442 2.343 0 40 HEAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN(CC(N)=O)C(C)C)cc2)cc1 8532722 OORYQHSGSLLNRE-UHFFFAOYSA-N 412.490 2.472 0 40 HEAB Cc1ccc(-n2c(=O)c3c(cnn3C)n(CC(=O)Nc3ccc(C)cc3C)c2=O)cc1 8592136 MUBVGFYQZAERGP-UHFFFAOYSA-N 417.469 2.450 0 40 HEAB Cc1cc(NC(=O)C(=O)NCc2ccc(F)cc2)n(-c2nc(O)cc(C(C)C)n2)n1 9038470 UCOMCMHBUBWZIQ-UHFFFAOYSA-N 412.425 2.194 0 40 HEAB CSCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccccc1F 9836350 ZUQGRQSDQPYFCK-MRXNPFEDSA-N 421.519 2.302 0 40 HEAB COCCn1c(SCC(=O)NCc2ccc(F)cc2)nc2c(c1=O)S[C@@H](C)C2 11726539 VEYJJVVKOLYJGT-LBPRGKRZSA-N 423.535 2.474 0 40 HEAB CC[C@@H](Cn1nc(-c2cccs2)oc1=O)NC(=O)c1csc(NC(C)=O)n1 12185387 BGYVGAMYWVMYGA-JTQLQIEISA-N 407.477 2.188 0 40 HEAB COC(=O)c1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nc(=O)[nH]c1C 12863586 GXMWCSFUWKQWJY-UHFFFAOYSA-N 415.515 2.438 0 40 HEAB O=C(Nc1cccc(OC(F)(F)F)c1)C1CCN(c2ccc3nnnn3n2)CC1 13012600 CCKXXJQOPIYOHS-UHFFFAOYSA-N 407.356 2.273 0 40 HEAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1 13014730 IDDQMJLLUIPXOJ-SFHVURJKSA-N 406.442 2.313 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)NCc1ccc2c(c1)OCO2 14254364 NXGKBVXLNNNIOJ-AWEZNQCLSA-N 419.503 2.091 0 40 HEAB Cc1ccc2c(c1)C(=O)NC[C@]1(CCC(=O)N([C@@H](C)C(=O)NC(C)(C)C)CC1)O2 19218920 NAQXGJUQFLCISD-OYHNWAKOSA-N 401.507 2.172 0 40 HEAB CCc1c(C)nc([C@@H]2CCCN2C(=O)c2ccccc2NS(C)(=O)=O)nc1O 19521600 FSVVTRUKKLNFAB-INIZCTEOSA-N 404.492 2.402 0 40 HEAB CCc1cc2c(=O)n(CC(=O)N[C@@H]3CC(=O)N(c4ccccc4F)C3)cnc2s1 19714929 JWEQHFYYCDIDOL-GFCCVEGCSA-N 414.462 2.081 0 40 HEAB COc1ccc([C@@H]([C@H](C(=O)c2ccco2)N2CCOCC2)N2CCOCC2)cc1 19879786 APERADPRRICLFL-LEWJYISDSA-N 400.475 2.245 0 40 HEAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccccn1)N(CCN1CCOCC1)C3=O 20308198 SVWALKJRCMJMHI-FQEVSTJZSA-N 405.454 2.374 0 40 HEAB COc1ccc(N(CC(=O)NCCCc2ccc(F)cc2)S(C)(=O)=O)cc1OC 22334143 NKOXTGLYOCHJQR-UHFFFAOYSA-N 424.494 2.358 0 40 HEAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC[C@@H]2C(=O)Nc3ccccc32)c1 24394849 QJZHMSCECWODTG-AWEZNQCLSA-N 421.906 2.446 0 40 HEAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccccc2F)cc1C 28209872 JGJKBSZISSFOEC-INIZCTEOSA-N 406.435 2.461 0 40 HEAB CCOC(=O)[C@H]1CCCN(S(=O)(=O)NCc2ccnc(OC3CCCC3)c2)C1 30421470 PVNYKZJWNHERAO-INIZCTEOSA-N 411.524 2.013 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CCCn1nnc3ccccc3c1=O)CC2 32124223 VMJSDBRFAUCQKF-UHFFFAOYSA-N 408.458 2.174 0 40 HEAB biogenic CCS(=O)(=O)Nc1cccc(C(=O)NC2CCN(C(=O)c3ccccc3)CC2)c1 32754601 RLOKWYGQUJVTJV-UHFFFAOYSA-N 415.515 2.483 0 40 HEAB CN1[C@@H](CCC(=O)N2CCCC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1cccc(Cl)c1 35442384 ZZXCDWXLSICIAX-ZVDOUQERSA-N 418.969 2.116 0 40 HEAB biogenic,in-vitro Cn1c(=O)n(C)n(-c2ccc(C(=O)Nc3ccccc3OCC(F)(F)F)cc2)c1=O 40146595 NDAKCQOAZLFOIA-UHFFFAOYSA-N 422.363 2.068 0 40 HEAB Cc1ccc(S(=O)(=O)NCCNC(=O)NC[C@]2(N(C)C)CCC[C@@H](C)C2)cc1 57819997 TXNQRZRBOBYHFB-XLIONFOSSA-N 410.584 2.083 0 40 HEAB CCN1C[C@H]2C3(CCN(S(=O)(=O)c4ccccc4)CC3)CC[C@@]2(C(=O)N(C)C)C1 96143882 RLWJKMLPVVLZPU-SIKLNZKXSA-N 419.591 2.278 0 40 HEAB C[C@H]1CCCC[C@@]12NC(=O)N([C@H](C)C(=O)Nc1ccc(N3CCOCC3)cc1)C2=O 102548869 ZTAHGYQEAVPBTR-WJONJSRFSA-N 414.506 2.351 0 40 HEAB CCOc1cc(CNC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)ccc1OC 225120051 HDYPKDJTTLDPQQ-UHFFFAOYSA-N 422.503 2.185 0 40 HEAB NC(=O)COc1ccc(S(=O)(=O)NCc2cccnc2-c2cccs2)cc1 225763634 YAKMGDVARVAUKT-UHFFFAOYSA-N 403.485 2.153 0 40 HEAB CN1C[C@@H](C(=O)N(C)Cc2ccccc2)OC2(CCN(C(=O)c3ccco3)CC2)C1 306127520 GAONVXTWXLNLEE-FQEVSTJZSA-N 411.502 2.244 0 40 HEAB COC[C@@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(C)c1 408622482 OULMASVNSXKNIU-QGZVFWFLSA-N 420.531 2.346 0 40 HEAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)C(=O)NCc1ccncc1 408710015 LKYWBELVYHYHQD-UHFFFAOYSA-N 418.453 2.275 0 40 HEAB O=C(NCc1nc(C2CCOCC2)no1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 575609040 XTVFJQWYFTYTLJ-CYBMUJFWSA-N 404.854 2.286 0 40 HEAB NC(=O)COc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)c2cccs2)cc1 585147661 BUIOLJQYYUDQLK-HNNXBMFYSA-N 406.485 2.316 0 40 HEAB COc1ccccc1-c1ccnc(C2CCN(C(=O)[C@H]3CN4CCCN3CC4)CC2)n1 1118576308 IRYLDXZJFHBDFU-OAQYLSRUSA-N 421.545 2.248 0 40 HEAB CC[C@@H]1CN(C(=O)Cc2ccc(OC)cc2)[C@H](CO)[C@@H]1CN1CCC[C@@H]1COC 1772595075 UUUHLPUXQOJOQO-UGESXGAOSA-N 404.551 2.194 0 40 HEAB Cc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4ccc5c(c4)OCCO5)cnc32)cc1 807138 UXRGPWGIBYSGOJ-UHFFFAOYSA-N 417.425 2.301 0 40 HEAB COC(=O)c1ccccc1NC(=O)COC(=O)c1cc(OC)c(OC)c(OC)c1 3452117 ABXSKELAPQNVQN-UHFFFAOYSA-N 403.387 2.295 0 40 HEAB COCCNC(=O)CSc1nnc(CNC(=O)c2ccc(C(C)(C)C)cc2)o1 5107343 UUORVQFIEQDXST-UHFFFAOYSA-N 406.508 2.152 0 40 HEAB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OCCN1C(=O)c2ccccc2C1=O 6377022 FTIIXFHOFOANSO-SFHVURJKSA-N 412.417 2.420 0 40 HEAB O=C(CCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc(F)cc1 7785198 DIVAJDGFTHDHTP-UHFFFAOYSA-N 418.490 2.463 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(C(=O)NC)cc2)c1 7814039 WPLQZTZHMABBHB-UHFFFAOYSA-N 407.467 2.468 0 40 HEAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)Nc1c(C)nn(C)c1C 9451522 XYPLHYMRHSSTER-UHFFFAOYSA-N 419.555 2.282 0 40 HEAB O=c1c2ccccc2nnn1CSc1ccc(S(=O)(=O)N2CCCCC2)cn1 9910264 OBXNTOVPQCBUBG-UHFFFAOYSA-N 417.516 2.111 0 40 HEAB Cc1nc2nc(N)nn2c(C)c1CC(=O)NCc1ccc(NC(=O)c2ccco2)cc1 11535095 QUIJWFJUWZXHBT-UHFFFAOYSA-N 419.445 2.028 0 40 HEAB O=C(c1ccccc1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 11665876 JJJCWZOIBGNLPW-UHFFFAOYSA-N 403.421 2.312 0 40 HEAB COc1ccccc1CCNC(=O)c1ccc(Cl)c(N2C(=O)CCS2(=O)=O)c1 12003286 ARMHVHMAFUXXKC-UHFFFAOYSA-N 422.890 2.388 0 40 HEAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(CC(N)=O)CC2)cc1C 12801592 GUUDUFFXDBVKRA-UHFFFAOYSA-N 417.513 2.399 0 40 HEAB Cc1c(CC(=O)N(C)CC(=O)N(C)C)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 12892822 YYQXVIGSZVOREH-UHFFFAOYSA-N 400.475 2.294 0 40 HEAB biogenic NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Br)s1 12942467 XOQSBAXEXKCLQO-LLVKDONJSA-N 401.307 2.112 0 40 HEAB CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)Cn1c(C)nc2ccccc2c1=O 12949018 VZPUUFCLJDZIRZ-UHFFFAOYSA-N 408.458 2.201 0 40 HEAB COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O 14245482 ZYXFIXWPOPISLC-AWEZNQCLSA-N 416.783 2.421 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 14267707 JHSRBKZZDCPHLW-UHFFFAOYSA-N 416.503 2.458 0 40 HEAB Cc1ccc(CN(CCc2ccccc2)CC(=O)N[C@@H]2CCS(=O)(=O)C2)s1 16397184 IDADHWKEOFWSRT-GOSISDBHSA-N 406.573 2.405 0 40 HEAB CCc1ccc(NC(=O)C2=CC(c3cnn(CC)c3C)=NS(=O)(=O)N2C)cc1 19522903 XGHDWVRNLVPSQT-UHFFFAOYSA-N 401.492 2.276 0 40 HEAB CCOCc1ccc(C(=O)N2CCC[C@H]2c2nc3c(c(=O)[nH]2)CCN(C(C)=O)C3)cc1 19531274 BSFUBHJFLBSTBQ-FQEVSTJZSA-N 424.501 2.188 0 40 HEAB Cc1nc([C@@H]2CCCCN2C(=O)c2ccc(=O)n(C)c2)ncc1C(=O)N1CCCCC1 19765552 NNPYSVRTWCBDRD-IBGZPJMESA-N 423.517 2.477 0 40 HEAB CCCn1c(N2CCN(C(=O)COC)CC2)nc2sc3c(c2c1=O)CCCC3 20730221 IARVPVKDDHWZRS-UHFFFAOYSA-N 404.536 2.042 0 40 HEAB COc1cc([C@H]2CC(=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1OCc1ccccc1 21776880 SSUDIEGWXRRGBF-MRXNPFEDSA-N 421.453 2.146 0 40 HEAB COC(=O)c1sccc1NC(=O)CN1CCN(c2ccc(C(C)=O)cc2)CC1 28930251 YVWMOVZBKNUUAU-UHFFFAOYSA-N 401.488 2.498 0 40 HEAB C[C@@H]1CCc2nc(NC(=O)C3=NN(c4ccc(F)cc4)[C@H](C(N)=O)C3)sc2C1 29442293 DGCXHHUSTXHPKL-BMIGLBTASA-N 401.467 2.466 0 40 HEAB COC(=O)c1ccc(OCc2noc(C(=O)NC3CC(C)(C)NC(C)(C)C3)n2)cc1 32096076 CJDGXCIUPJLMFQ-UHFFFAOYSA-N 416.478 2.474 0 40 HEAB C[C@H]1NC(C(=O)NC2CCN(Cc3ccccc3)CC2)=NN(c2ccccc2)C1=O 32655464 PROZCSZSWXDMTO-QGZVFWFLSA-N 405.502 2.106 0 40 HEAB CC(=O)Nc1ccccc1OCc1noc(C(=O)NCc2ccc3c(c2)OCO3)n1 36357083 PYMLFEOLFTTZJF-UHFFFAOYSA-N 410.386 2.266 0 40 HEAB CCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)O 48056572 JFUNAULGGHKPQZ-JBDAPHQKSA-N 416.518 2.383 0 40 HEAB CC1CCC(NC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)CC1 57522420 MIFHHNNOJUPZKJ-UHFFFAOYSA-N 414.535 2.342 0 40 HEAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1CCN(c2ccccc2O)CC1 57893882 CHMYPHSPRMVUJD-UHFFFAOYSA-N 416.909 2.265 0 40 HEAB COc1ccc(N(CCC(N)=O)C(=O)c2cccc(NC(=O)[C@@H]3CCCO3)c2)cc1 58023364 KALVUBPIBBVCRV-IBGZPJMESA-N 411.458 2.335 0 40 HEAB CC(C)C(=O)Nc1nc(CC(=O)N2CCC[C@@H](c3nnc4n3CCC4)C2)cs1 58101388 RWKWJNURNSKONK-CYBMUJFWSA-N 402.524 2.224 0 40 HEAB O=C(COCc1nc2ccccc2c(=O)[nH]1)NCCNc1ncc(Cl)cc1Cl 58144957 YRLCKBJRYDCXRI-UHFFFAOYSA-N 422.272 2.370 0 40 HEAB COc1ccc(Cl)cc1NC(=O)C(=O)NCC1CCN(c2cnccn2)CC1 70898612 XGQYHLBDZIHPPZ-UHFFFAOYSA-N 403.870 2.110 0 40 HEAB O=C(CNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)Nc1nccs1 71826658 JRKQXKPTAULKKI-UHFFFAOYSA-N 419.466 2.270 0 40 HEAB Cc1cc(-c2cc(=O)n(CC(=O)NCCN3CCCC3)nc2-c2cccs2)on1 72337290 VIEOJYBLUFGXDQ-UHFFFAOYSA-N 413.503 2.147 0 40 HEAB COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@@H]1C[C@H]3C(=O)NCCn1nccc1C)NC2=O 72339288 XOGIDKJYJQWPAE-VCNKVWKBSA-N 424.501 2.271 0 40 HEAB C[C@@H](NC(=O)c1ccncc1)C(=O)N1Cc2ccccc2O[C@]2(CCCN(C)CC2)C1 72395005 XHUQMBACQWEGIC-KOSHJBKYSA-N 422.529 2.476 0 40 HEAB CCCOC(=O)c1ccc(S(=O)(=O)Nc2nnc(CCC(=O)OC)s2)cc1 79061491 ZIUYLGMNENQKSL-UHFFFAOYSA-N 413.477 2.011 0 40 HEAB COC(=O)c1nc(NC(=O)CCN2C(=O)c3cccnc3C2=O)sc1C(C)C 95474168 GZGMTWKBWFYHCU-UHFFFAOYSA-N 402.432 2.073 0 40 HEAB C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccc(CN2C(=O)CCC2=O)cc1 95977072 TWFURKZNJROWKM-HNNXBMFYSA-N 415.490 2.417 0 40 HEAB COc1cccc(OC)c1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 222537995 WJFQOUZSRBKGTQ-MRXNPFEDSA-N 418.515 2.421 0 40 HEAB COC(=O)c1cc(S(=O)(=O)NCc2ccc(OC)c(OC)c2OC)ccc1C 223858765 WJKBJPCXHYCXBC-UHFFFAOYSA-N 409.460 2.286 0 40 HEAB Cc1ccc(OCCNC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c(C)c1 224342354 MPGDNYBJHFHUJD-UHFFFAOYSA-N 423.510 2.251 0 40 HEAB C[C@H](OC(=O)[C@H](C)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)C(=O)N(C)Cc1ccccc1 245284514 SLXSVKLIWPQNCL-CWLKWCNXSA-N 400.475 2.140 0 40 HEAB Cc1cc(-c2ccnn2C(C)C)nc(CC2CCN(S(=O)(=O)N(C)C)CC2)n1 257275466 NPNLAGBFTMHFSU-UHFFFAOYSA-N 406.556 2.290 0 40 HEAB O=C(Nc1cccc(F)c1)c1nnc2n1C[C@H]1CN(C(=O)c3ccncc3)C[C@H]1C2 306135675 OXNLKWXEKSKZLY-HUUCEWRRSA-N 406.421 2.009 0 40 HEAB CN1C[C@H](C(=O)N(C)Cc2ccccc2)OC2(CCN(Cc3cccnc3)CC2)C1 306141358 VTAWNOJXILTURM-JOCHJYFZSA-N 408.546 2.405 0 40 HEAB O=C(Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21)NCc1ccc(F)cc1 408566501 GZNZDYBOKQRFSC-UHFFFAOYSA-N 423.444 2.138 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)N1CCCCCC1 408593151 LRZADDVTMJHZRC-UHFFFAOYSA-N 424.567 2.095 0 40 HEAB Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ncccn3)n2C)c1 409143530 CKIBSJZZNRINKF-ZDUSSCGKSA-N 411.491 2.135 0 40 HEAB COc1cc2c(cc1OC)[C@@H](NC(=O)C[C@@H]1NC(=O)N(Cc3ccccc3)C1=O)CC2 524733531 SLJNWQQTAIPPEB-ROUUACIJSA-N 423.469 2.318 0 40 HEAB CCOC(=O)c1cnc(SCC(=O)c2ccc(NC(C)=O)c(OC)c2)nc1N 4171079 FKDSHOSSDFRBBT-UHFFFAOYSA-N 404.448 2.178 0 40 HEAB COCCOC(=O)C1=C(C)NC(=O)C[C@H]1c1cc2c(cc1Br)OCO2 4388699 RRBHSUJJBJPUPZ-NSHDSACASA-N 412.236 2.245 0 40 HEAB Nn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1cccs1 5474096 CDBPEKNLBARENY-HNNXBMFYSA-N 401.517 2.413 0 40 HEAB Cc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCCNc1ccc(Cl)cc1 8991414 ONZNSOYGCDELAG-UHFFFAOYSA-N 400.870 2.448 0 40 HEAB COc1cc(NC(=O)CCNc2nc(Cl)nc3[nH]cnc23)cc(OC)c1OC 9547873 HACRRSGEIWLQIW-UHFFFAOYSA-N 406.830 2.473 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC(=O)NC1CCCC1 9721757 VCVMAKOEBFDSLJ-JXOMPUQVSA-N 408.520 2.203 0 40 HEAB COc1ccc2c(c1)O[C@@]1(CCCN(C(=O)c3ccc(O)nc3)C1)CN(C(C)=O)C2 12365446 PFIFYBZSSLIIAF-JOCHJYFZSA-N 411.458 2.212 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)NCc2cccc(NC(=O)C3CC3)c2)cc(C)c1C 12936926 KEKWMRGOIIWKGF-UHFFFAOYSA-N 415.515 2.490 0 40 HEAB CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccccc1F 12950837 RVHOIHCJZLYLLO-GOSISDBHSA-N 403.479 2.248 0 40 HEAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1 13014734 IDDQMJLLUIPXOJ-GOSISDBHSA-N 406.442 2.313 0 40 HEAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)Nc1nccs1 13573077 OHXGQMSFNNMJHJ-NEPJUHHUSA-N 406.558 2.381 0 40 HEAB COC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)CC1 13673425 GIVJBVOKQXMKKC-UHFFFAOYSA-N 422.547 2.441 0 40 HEAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C 16312458 BLXHKOQOYPNWDL-UHFFFAOYSA-N 404.488 2.342 0 40 HEAB C[C@@H](C(=O)N1CCCCCCC1)N1CC[C@@]2(CCC1=O)NC(=O)c1cccnc1N2 19079019 RAZIYDDUOKMEIA-KSFYIVLOSA-N 413.522 2.127 0 40 HEAB Cc1ccccc1-c1cc(CC2(C(=O)NCCN3CCOCC3)CCOCC2)on1 19237432 NUELTLCWNQZEGI-UHFFFAOYSA-N 413.518 2.438 0 40 HEAB CCN1C[C@@H](C(=O)N2CCC[C@@H]([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)C2)CC1=O 19526891 TUMZMKDHLWMHCW-FXUDXRNXSA-N 409.481 2.289 0 40 HEAB Cc1ncsc1C(=O)NCCc1nc(NC2CC2)ncc1C(=O)N1CCCC1 19697765 FMBSFLBTYJKBBE-UHFFFAOYSA-N 400.508 2.024 0 40 HEAB CNc1nc([C@H]2CCCN2C(=O)c2cccc(OC)c2)nc2c1CCN(C(C)=O)C2 19708592 YEZQIMATLNFQBA-LJQANCHMSA-N 409.490 2.409 0 40 HEAB O=C(Nc1cccc(Cn2cccn2)c1)c1ccc(=O)n(CC(=O)N2CCCCC2)c1 19750891 VHJATEDOPPTOJV-UHFFFAOYSA-N 419.485 2.358 0 40 HEAB Cn1nccc1CN1CCO[C@@H](c2cc(C(=O)N3CCOCC3)c3ccccc3n2)C1 19759083 PFUMTIKVIZUXNS-JOCHJYFZSA-N 421.501 2.014 0 40 HEAB CCOC(=O)C1=C(CN2CCN(CC)CC2)NC(=O)N[C@H]1c1cc(C)ccc1C 20069295 RDHWUXZCBWELNX-FQEVSTJZSA-N 400.523 2.112 0 40 HEAB COc1ccc(-c2coc3cc(OCCN4CCN(CCO)CC4)ccc3c2=O)cc1 20621913 IESPVSPGTXANQQ-UHFFFAOYSA-N 424.497 2.457 0 40 HEAB biogenic COCCNS(=O)(=O)c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OC 21897301 FUWLFACUZUIRSZ-UHFFFAOYSA-N 422.547 2.319 0 40 HEAB O=C(NCC(=O)N1CCN(Cc2cccs2)CC1)c1ccc(Br)o1 23718700 AHRVDCGNGGJKCH-UHFFFAOYSA-N 412.309 2.178 0 40 HEAB Cc1c(C)n2c3c(=O)n(C/C=C/c4ccccc4)c(=O)n(C)c3nc2n1CCN(C)C 23989609 PTLZIQMZUBNVJV-FMIVXFBMSA-N 420.517 2.041 0 40 HEAB CCOC(=O)[C@H]1CCCN(C(=O)COC(=O)/C=C/c2ccc(OC)c(OC)c2)C1 24038971 VDQBNWXKUUNRCS-DZZUKKPASA-N 405.447 2.062 0 40 HEAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)C[C@@H]1Oc2ccccc2NC1=O 24091653 RYKPLLHLJFJLNG-KRWDZBQOSA-N 423.425 2.083 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC[C@H](C(F)(F)F)C2)cc1 24183108 JDVNQFQTBJUBPF-AAEUAGOBSA-N 421.441 2.113 0 40 HEAB O=C(CSc1nnc2n1CCCCC2)NC(=O)Nc1ccc2c(c1)OCCO2 24666128 VHORGYFJHQZHQF-UHFFFAOYSA-N 403.464 2.216 0 40 HEAB Cc1nc2cc(C(=O)N3CCCN(S(C)(=O)=O)CC3)ccc2n1-c1ccccc1 24775878 DELQFPJKQWNFQE-UHFFFAOYSA-N 412.515 2.441 0 40 HEAB CNC(=O)c1ccc(CN(C)C(=O)c2cc(S(=O)(=O)NC3CC3)ccc2C)cc1 24838144 LQBHOFJBEFUWHR-UHFFFAOYSA-N 415.515 2.068 0 40 HEAB Cc1ccc(S(C)(=O)=O)cc1NC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1 26909576 BYWVAZXMANXSLO-QGZVFWFLSA-N 400.500 2.428 0 40 HEAB CCNS(=O)(=O)c1cccc(C(=O)N[C@H](c2cccc(F)c2)c2nccn2C)c1 29987141 OUPAYFAHMXPHFX-GOSISDBHSA-N 416.478 2.377 0 40 HEAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCn1c(C)csc1=O 32740674 OWICZDQJFHLEFH-KRWDZBQOSA-N 401.488 2.380 0 40 HEAB O=C(CN(C(=O)c1csnn1)c1ccc2c(c1)OCCO2)NCCc1ccccc1 35289228 ZZPJUGIMUOBBAS-UHFFFAOYSA-N 424.482 2.315 0 40 HEAB CN(C)C(=O)CN(CC(F)(F)F)C(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 40151107 INGJJRUEXSXUEA-LLVKDONJSA-N 405.804 2.172 0 40 HEAB CC1(C)CS(=O)(=O)N(c2cccc(C(=O)Nc3ccc(O)c(C(=O)O)c3)c2)C1=O 41182009 DBDQPNYKKKDEPH-UHFFFAOYSA-N 418.427 2.045 0 40 HEAB CC(C)(C)OC(=O)N1CCN(CCNS(=O)(=O)c2cccc(Cl)c2)CC1 44227260 YEEQTGYIEOQLMH-UHFFFAOYSA-N 403.932 2.171 0 40 HEAB CCCn1c(=O)c2sccc2n(CC(=O)Nc2ccccc2C(=O)OC)c1=O 57478852 OZZKUSULOVFTMF-UHFFFAOYSA-N 401.444 2.060 0 40 HEAB O=C(CCN1CCOCC1)Nc1cc(NC(=O)NCC[C@@H]2CCCO2)ccc1F 58224767 FSNDLQRJZBWYHT-INIZCTEOSA-N 408.474 2.177 0 40 HEAB Cc1cc(C(=O)NCC2(N(C)C)CCOCC2)ccc1NS(=O)(=O)C(F)(F)F 72310198 VHUYWEJCEDMNFA-UHFFFAOYSA-N 423.457 2.097 0 40 HEAB C[C@H]1CCc2c(sc3ncn(CC(=O)CN4C(=O)c5ccccc5C4=O)c(=O)c23)C1 84700311 AZHODOBAESXEJC-LBPRGKRZSA-N 421.478 2.448 0 40 HEAB CN(C)S(=O)(=O)c1ccc(-c2csc(NC(=O)c3cc[nH]c(=O)c3)n2)cc1 89322620 JJRIKOGIEFCBHN-UHFFFAOYSA-N 404.473 2.001 0 40 HEAB O=C(NC[C@H](O)c1ccc2c(c1)CCO2)C(=O)Nc1ccc(OC(F)(F)F)cc1 90610669 STISXXNFYMYDNG-HNNXBMFYSA-N 410.348 2.308 0 40 HEAB COc1ccc([C@@H]2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4c(C)cccc4C)C(=O)[C@@H]23)c(OC)c1 101352926 SEQUFJUXAJSPAV-YRXWBPOGSA-N 424.453 2.224 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)c1 101644221 GPFBXSRBBLHNDU-RLFYNMQTSA-N 406.504 2.411 0 40 HEAB COc1ccc(NC(=O)CN(c2ccc(F)cc2F)S(C)(=O)=O)c(OC)c1 220079646 NIOZFKCEAJTETO-UHFFFAOYSA-N 400.403 2.387 0 40 HEAB CN(C)c1cnnc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1 224315597 JYIMPWSJXJFFHV-UHFFFAOYSA-N 415.441 2.072 0 40 HEAB CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)NCCn2cnc3ccsc3c2=O)C1 238848718 IYHKQOQZCRJPHU-CYBMUJFWSA-N 406.508 2.221 0 40 HEAB CCOC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@H]21 245229696 DGAIGWIEGQQYBQ-PWSZPPJVSA-N 422.481 2.121 0 40 HEAB COc1cccc([C@]2(O)CCC[C@@H]3CN(S(=O)(=O)c4cn(C)nc4C)C[C@H]32)c1 248095796 CXELDNDEGSOLAN-XFQXTVEOSA-N 405.520 2.046 0 40 HEAB COc1ccc2c(c1)O[C@@]1(C[C@H]3CC[C@H]1C[C@@H]3C(=O)NCCn1nccc1C)NC2=O 253480551 XOGIDKJYJQWPAE-YJUYQMCSSA-N 424.501 2.271 0 40 HEAB CCOC(=O)C1CCN(C(=O)CNS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 409173556 LTYCDXDIIIHYRC-UHFFFAOYSA-N 423.318 2.073 0 40 HEAB Cc1c(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c(C(=O)O)nn1C 575410836 MQDZTCMCXUSKFK-UHFFFAOYSA-N 404.382 2.480 0 40 HEAB CC(C)(CNC(=O)c1csc(-c2ccc3c(c2)OCCO3)n1)[C@@]1(O)CCOC1 1638823967 FQEGUKWZJQCUKU-HXUWFJFHSA-N 404.488 2.489 0 40 HEAB Cc1nnc2ccc(N3C[C@H]4CN(C(=O)c5ccc(C(F)(F)F)nc5)C[C@@H]4C3)nn12 1888890308 UJXNGDLNKVSZCM-KBPBESRZSA-N 417.395 2.055 0 40 HEAB COC(=O)c1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1 801334 PBSYXDMQVRLJOT-QGZVFWFLSA-N 406.435 2.404 0 40 HEAB Cc1cc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)no1 3372791 LKKDNDCSUACIJQ-UHFFFAOYSA-N 409.354 2.168 0 40 HEAB COCCCn1c(C)c(C)n2c3c(=O)n(CCCc4ccccc4)c(=O)n(C)c3nc12 4386536 DODOKFYSWCDMPA-UHFFFAOYSA-N 423.517 2.436 0 40 HEAB CCCNC(=O)Cn1c2cc(OC)c(OC)cc2c2nc3n(c(=O)c21)CCS3 4973422 BGGCVRKBVSRRJR-UHFFFAOYSA-N 402.476 2.000 0 40 HEAB CCCn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)n[nH]c1=O 9516752 OISNEAKZROMCAL-AWEZNQCLSA-N 404.492 2.208 0 40 HEAB Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(S(C)(=O)=O)cc2)n1 9720148 ZVONKKDVOCMDNY-UHFFFAOYSA-N 413.459 2.266 0 40 HEAB C[C@@H](NC(=O)C(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)c1ccccc1 10219702 BKVPCDVCDLGPQO-CQSZACIVSA-N 424.482 2.117 0 40 HEAB Cc1cc(O)n2nc([C@@H]3CCCN3C(=O)[C@H](C)c3n[nH]c(=O)c4ccccc34)cc2n1 12154065 OLWPIYHAHZLJCB-DYVFJYSZSA-N 418.457 2.447 0 40 HEAB C[C@H](C(=O)N1CCC2(CC1)NC(=O)c1ccccc1O2)c1n[nH]c(=O)c2ccccc12 12183542 QPCKGCJPIZFVBD-AWEZNQCLSA-N 418.453 2.168 0 40 HEAB CCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2Cc2cccc(Cl)c2)n(C)c1=O 12231779 KJKSFYCASXTQLJ-UHFFFAOYSA-N 412.881 2.421 0 40 HEAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1cc(-c2ccco2)[nH]n1 12535825 LTIILFFSANJDJM-CQSZACIVSA-N 417.491 2.115 0 40 HEAB COc1ccc(Cl)cc1N1C[C@H](C(=O)O[C@H](C)C(=O)NCC(F)(F)F)CC1=O 12789088 CQVVGNDJMYNQPO-NXEZZACHSA-N 422.787 2.312 0 40 HEAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1cc(F)ccc1OC 13581234 SNJKVAYTLSBOCJ-UHFFFAOYSA-N 423.466 2.442 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)CC1 13679523 FIZPDDYGUHQSQH-MRXNPFEDSA-N 410.536 2.260 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1 15563182 ABJZLEKPKPJPLN-UHFFFAOYSA-N 407.426 2.402 0 40 HEAB CN1CCN(N2CNC3=N[C@H]([C@H]4CC=CCC4)n4c(nc5ccccc54)N3C2)CC1 19171498 ZGZGYXPDSCPVNJ-PXNSSMCTSA-N 406.538 2.050 0 40 HEAB COc1ccc(CCn2nnnc2[C@H](CC(C)C)N2CCN(C)CC2)cc1OC 19446869 ATBBXOSTWCOGLP-SFHVURJKSA-N 402.543 2.268 0 40 HEAB C[C@H]1CN(CC(=O)N2CCC(c3nc4ccccc4cc3C(N)=O)CC2)C[C@H](C)O1 19497406 WVCHEBCDOGJKSM-HOTGVXAUSA-N 410.518 2.149 0 40 HEAB Cc1cc(C)n(-c2ccc(NCCNS(=O)(=O)c3ccccc3Cl)nn2)n1 19924146 SQAXXVYCSVYSGS-UHFFFAOYSA-N 406.899 2.323 0 40 HEAB CC(C)Cn1c(CN2CCOCC2)nnc1S[C@@H](C)C(=O)Nc1nccs1 19991412 OPGXBIZJCBBUJS-ZDUSSCGKSA-N 410.569 2.342 0 40 HEAB COc1ccc([C@H](C)NC(=O)CN(CCc2ccccc2)S(C)(=O)=O)cc1OC 20013207 MKAYLCMCNFUDIT-INIZCTEOSA-N 420.531 2.385 0 40 HEAB COc1ccc(OCC(=O)N2CCN(Cc3cc(OC)ccc3OC)CC2)cc1 20084390 YDDHVOLJQUDNPY-UHFFFAOYSA-N 400.475 2.436 0 40 HEAB COc1ccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1OC 20456652 AMANAVYCYXXJEX-UHFFFAOYSA-N 406.504 2.403 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H](c2cccn2C)N2CCOCC2)cc1Cl 21154470 DAXAHEKEMHCTBA-QGZVFWFLSA-N 413.927 2.039 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)Nc2ncc(Cc3cccc(OC)c3)s2)n(C)c1 23491338 DZTWTHKMFDCIOC-UHFFFAOYSA-N 420.516 2.241 0 40 HEAB C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1 23511971 IUCZYHRHJXSRNG-CHWSQXEVSA-N 416.927 2.252 0 40 HEAB O=C(Cc1ccc(N2CCCC2=O)cc1)O[C@@H](C(=O)N1CCOCC1)c1ccccc1 25117658 DELIMAXLAYJXAM-HSZRJFAPSA-N 422.481 2.499 0 40 HEAB CN(C)C(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1 32639838 GFMLPFWBXPOEFH-STQMWFEESA-N 422.359 2.156 0 40 HEAB COc1ccc([C@H]2CCCCCN2C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)cc1 32905557 WOGATRDBCHGAGZ-LJQANCHMSA-N 422.485 2.398 0 40 HEAB COc1ccc(Cl)cc1-n1cnc2cc(C(=O)NCC(OC)OC)ccc2c1=O 36367315 YYKXIHFNMGUKLP-UHFFFAOYSA-N 417.849 2.396 0 40 HEAB CS(=O)(=O)NC[C@@H]1CCCN(C(=O)c2ccc(OCc3ccncc3)cc2)C1 40154374 HXIINLUSQFCFDA-KRWDZBQOSA-N 403.504 2.062 0 40 HEAB O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)N1CCCC1 57504597 XBFJUALOPTWHPJ-UHFFFAOYSA-N 413.455 2.481 0 40 HEAB COc1ccc(NC(=O)c2ccc3nn(CC(=O)NC4CCCCC4)c(=O)n3c2)cc1 65100157 NEXXHDICQNRZNR-UHFFFAOYSA-N 423.473 2.206 0 40 HEAB Cc1ccc2c(CC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3N3CCCCC3)coc2c1C 69981097 GUTZEMSETPCQCK-RTBURBONSA-N 404.532 2.360 0 40 HEAB CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCCN1CCN(C(=O)C2CCC2)CC1 72310662 RNVQEYWEGXJTJB-QGZVFWFLSA-N 411.543 2.023 0 40 HEAB COc1ccccc1N(CCC(N)=O)C(=O)CNc1ccccc1N1CCCC1=O 79017387 DOIFLQJIYCWPEI-UHFFFAOYSA-N 410.474 2.143 0 40 HEAB CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC(c3ncc[nH]3)CC2)c1 79048633 NTXZRTMBNHYGQB-UHFFFAOYSA-N 403.913 2.035 0 40 HEAB CCCCOc1ccc(-c2nnc(CN3CCC[C@@H](CS(N)(=O)=O)C3)o2)cc1 95397237 QEJBXGSHEGVZLF-OAHLLOKOSA-N 408.524 2.416 0 40 HEAB COC(=O)CC[C@H](Cc1ccccc1)NC(=O)c1ccc(F)c(NS(C)(=O)=O)c1 95450707 BYKGROLEBCQCPE-MRXNPFEDSA-N 422.478 2.492 0 40 HEAB COCc1nnc(NC(=O)CC[C@@H]2NC(=O)N(Cc3ccccc3Cl)C2=O)s1 96231661 KHWUJLOXMCUSCK-LBPRGKRZSA-N 423.882 2.177 0 40 HEAB O=C(NC[C@H]1CCCO1)c1cn(-c2nc(CNc3cccnc3)c3ccccn23)cn1 96267074 OJKYLBOKXSHXTP-QGZVFWFLSA-N 417.473 2.436 0 40 HEAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3C)CC1 96321902 LUXMEDLGYIHCCA-UHFFFAOYSA-N 419.528 2.120 0 40 HEAB O=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cnc2n1CCC2 97165057 LOSPIQGXCRRAKN-UHFFFAOYSA-N 416.425 2.486 0 40 HEAB COc1ccccc1OCCNC(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223621452 OPXWHRFJPYHSMH-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB O=C(Nc1nnc(S(=O)(=O)NCc2ccccn2)s1)c1ccc(Cl)cc1 223896141 AYRMXKQNVYNJHO-UHFFFAOYSA-N 409.880 2.317 0 40 HEAB CC(=O)Nc1ccc(OS(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)c2ccccc12 226859994 YSFKNXQLJRTHFV-UHFFFAOYSA-N 410.407 2.450 0 40 HEAB COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@H]1C[C@@H]3C(=O)N1CCC[C@@H](CO)C1)NC2=O 247941614 IRPMZNGKUFHNRT-MWEKXDPSSA-N 414.502 2.181 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CC[C@]3(CCC2=O)CNC(=O)c2ccccc2O3)C1 253602465 ORAFYHPHXQPOQB-SAHWJRBASA-N 413.518 2.065 0 40 HEAB Cc1cc(-c2ccc(C(=O)O)cc2)nc([C@@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 257338259 YWQHXBDBVUYRJW-MRXNPFEDSA-N 404.492 2.136 0 40 HEAB Cc1ccc(N([C@H](C)C(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)cc1 260890333 CFIRZTQQLWULHN-WBVHZDCISA-N 404.488 2.106 0 40 HEAB CCOc1cc(/C=C2\NC(=S)N(CC)C2=O)cc(I)c1O 409008431 YLEBFQATTNQTPH-POHAHGRESA-N 418.256 2.473 0 40 HEAB Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ncccn3)n2C)c1 409143527 CKIBSJZZNRINKF-CYBMUJFWSA-N 411.491 2.135 0 40 HEAB Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCN(C(=O)c3ccccc3)CC2)c1 516842926 JIYVQWQJBMYLBL-UHFFFAOYSA-N 415.515 2.355 0 40 HEAB Cn1c(C(=O)NCCNC(=O)CC2(n3cccc3)CCOCC2)cc2ccccc21 524735812 ZOICTOAFBXKQOM-UHFFFAOYSA-N 408.502 2.422 0 40 HEAB Cn1cnc(-c2ccc(NC(=O)CNS(=O)(=O)c3ccc(Cl)s3)cc2)n1 547259395 HQLSTNZYMQJVIP-UHFFFAOYSA-N 411.896 2.114 0 40 HEAB Cc1nc(N2CCC(NC(=O)c3ccc(N(C)C)nn3)CC2)cc(C(F)(F)F)n1 575617737 WLGFVROVLIHGBK-UHFFFAOYSA-N 409.416 2.059 0 40 HEAB O=S(=O)(NCC1(OCCO)CCSCC1)c1ccc(OC(F)(F)F)cc1 952964595 HJFSIRIZLBFIGX-UHFFFAOYSA-N 415.455 2.138 0 40 HEAB Cc1cc(N2CCC(N(C)C3=NS(=O)(=O)c4ccccc43)CC2)n2nc(C)cc2n1 1888914174 KMONCOSQANVHAI-UHFFFAOYSA-N 424.530 2.396 0 40 HEAB Cc1ccc(CN2C[C@@H](CN3C(=O)NC4(CCSCC4)C3=O)CC2=O)cc1C 2298048634 NVOKXLSPUXSAPM-KRWDZBQOSA-N 401.532 2.470 0 40 HEAB CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]21C 1691630 PLBHSZGDDKCEHR-BNTSADKKSA-N 416.514 2.374 0 40 HEAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2C=CC=NN12 2238165 BUWQZFHYJRCEMK-XLNTUCKNSA-N 415.405 2.012 0 40 HEAB O=C(O)CNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1 2334012 TVBGAWYJPYWCGN-XNTDXEJSSA-N 403.232 2.421 0 40 HEAB Cc1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C)o1 3249972 KPBGFIWZEPIFSX-UHFFFAOYSA-N 406.460 2.476 0 40 HEAB Cc1ccccc1Nc1nc(N)nc(COC(=O)c2nn(C)c(=O)c3ccccc23)n1 4404995 GMSSSCBDUDRYLP-UHFFFAOYSA-N 417.429 2.110 0 40 HEAB Cc1nnc(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)n1C1CCCCC1 5313050 SWDWHDUXAKQGSU-UHFFFAOYSA-N 417.539 2.021 0 40 HEAB COC(=O)CN1C(=O)[C@](O)(CC(=O)c2ccc(Br)cc2)c2ccccc21 6577147 BDHVYIYKWYEFKQ-IBGZPJMESA-N 418.243 2.429 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1OC 7054882 AKKOUWVFTGXHJO-UHFFFAOYSA-N 414.505 2.191 0 40 HEAB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(C3CCCCC3)C2)c(OC)c1 7940209 BBEQJYXSPBCNOH-AWEZNQCLSA-N 404.463 2.367 0 40 HEAB O=C(Cc1cccc2ccccc12)NCC(=O)N1CCN(C(=O)c2ccco2)CC1 8266896 AWZFWPYIJOMKAN-UHFFFAOYSA-N 405.454 2.076 0 40 HEAB O=C(CNc1nc(Cl)nc2[nH]cnc12)N1CCN(c2cccc(Cl)c2)CC1 9422949 RAROQRNQIHOBKV-UHFFFAOYSA-N 406.277 2.420 0 40 HEAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)NC[C@@H](c2ccccc2Cl)N2CCCC2)C1=O 9516904 SWQIJHWYGPRNJP-UWJYYQICSA-N 418.925 2.314 0 40 HEAB Cc1nn(CC(=O)NCc2ccc(Cl)cc2Cl)c(C)c1S(=O)(=O)N(C)C 9578500 KKFOSTFVGBJLDD-UHFFFAOYSA-N 419.334 2.373 0 40 HEAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2sccc2C(N)=O)C1=O 9609952 OHGXVADIKCKLDW-OAQYLSRUSA-N 422.466 2.406 0 40 HEAB COCCCNC(=O)c1ccccc1NC(=O)c1cccc(NS(C)(=O)=O)c1 10313854 DPLQBJCKJGHODM-UHFFFAOYSA-N 405.476 2.077 0 40 HEAB Cc1cc(NC(=O)[C@H](C)Sc2nnc(N3CCCC3)n2C[C@@H]2CCCO2)no1 10877623 IHUGYNDNWVCXMF-KBPBESRZSA-N 406.512 2.473 0 40 HEAB COc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)NC3CC3)c2)CC1 12563594 GJIRHZKYTSRBTP-UHFFFAOYSA-N 415.515 2.098 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)N(C)[C@@H](C)c1ccc(-n2cncn2)cc1 12851930 NZNVZCDIHQICNF-LBPRGKRZSA-N 406.489 2.497 0 40 HEAB CCS(=O)(=O)N1CCc2ccc(NC(=O)COc3ccc(OC)cc3)cc2C1 17316613 DHXBXVXVAWUPOD-UHFFFAOYSA-N 404.488 2.421 0 40 HEAB O=C(C[C@H]1CCS(=O)(=O)C1)N1CCC[C@H](c2nc(-c3cccs3)cc(=O)[nH]2)C1 19344255 BGAXQQZDNKXDCK-KGLIPLIRSA-N 421.544 2.029 0 40 HEAB COC[C@H](C)NC(=O)CN1CCC(c2ccc(-c3cccc(C(N)=O)c3)cn2)CC1 19688017 SBRLQNJDPBQKJM-INIZCTEOSA-N 410.518 2.178 0 40 HEAB CNc1cc(CN(C)C(C)=O)nc([C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)n1 19759249 UMKNIXQSCLUEQB-QGZVFWFLSA-N 421.498 2.162 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(OC)c(OC)c2)cc1 20016297 QABTVCWLOPEEQI-CQSZACIVSA-N 422.503 2.086 0 40 HEAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCOCC1 20080143 JGHCVLLEMFAMAW-SFHVURJKSA-N 412.494 2.090 0 40 HEAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccncc1)N(CCN1CCOCC1)C3=O 20308230 NWUFOUMRTLMLGZ-FQEVSTJZSA-N 405.454 2.374 0 40 HEAB CN(C)c1nc(N)nc(COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)n1 24977962 CSSNJCDWXQPEGG-UHFFFAOYSA-N 416.445 2.125 0 40 HEAB COc1cccc(C(=O)N2CCN(c3ncnc4cc5c(cc34)OCCO5)CC2)c1 28556215 GATQZCLJTFQTIP-UHFFFAOYSA-N 406.442 2.372 0 40 HEAB COC(=O)c1cc(CNC(=O)NCCc2ccc3c(c2)OCCO3)ccc1OC 32862522 LRAPVTIAYVXEQW-UHFFFAOYSA-N 400.431 2.295 0 40 HEAB O=C(NCc1ccc(-n2cncn2)nc1)c1ccc(CS(=O)(=O)c2ccccc2)o1 32930719 QJAFKTIFXSGDES-UHFFFAOYSA-N 423.454 2.159 0 40 HEAB Cc1ccccc1[C@H](C)NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 32978738 AZJRIBZYGMOVNW-KRWDZBQOSA-N 401.532 2.422 0 40 HEAB CCOc1ccc(N2C[C@H](C(=O)N3C[C@@H](C(=O)OC)Oc4ccccc43)CC2=O)cc1 32983156 CIWYATMFMXOUCE-QRWLVFNGSA-N 424.453 2.405 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCc3ccc(Cl)cc3)CC2)cc1 36226843 YHFZXZOCYXIWMV-UHFFFAOYSA-N 421.950 2.271 0 40 HEAB COc1cccc(N2CCN(C(=O)C[C@H]3NC(=O)c4ccccc4N=C3O)CC2)c1 36589908 LWCHSGADYLPWCR-LJQANCHMSA-N 408.458 2.134 0 40 HEAB biogenic CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(CN3CCOCC3)c2)cc1 48312517 VZHXGTOCYRFALW-UHFFFAOYSA-N 403.504 2.021 0 40 HEAB CC1CCN(S(=O)(=O)c2cccn(CC(=O)N(C)c3ccc(F)cc3)c2=O)CC1 49409125 LVVLQIXXYBVQTH-UHFFFAOYSA-N 421.494 2.071 0 40 HEAB Cc1cc(SCC(=O)O)nc(CN(C)S(=O)(=O)c2ccc(Cl)cc2)n1 49468978 VZQHBWUPXWBBRX-UHFFFAOYSA-N 401.897 2.436 0 40 HEAB O=C(CN1CCN(C(=O)c2ccc(OCc3cscn3)cc2)CC1)N1CCCC1 57331733 UKNBWNLGJSAIKV-UHFFFAOYSA-N 414.531 2.102 0 40 HEAB C[C@@H]1CN(C(=O)CN2C(=O)[C@H](c3ccccc3)N(Cc3ccccc3)C2=O)CCO1 59017116 JSLPJYRJHFRPJA-UTKZUKDTSA-N 407.470 2.439 0 40 HEAB COc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)cc1 60512530 UXNGMTIQJBOBGE-OAHLLOKOSA-N 413.426 2.491 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CN1CCC2(CC1)NC(c1ccccn1)=NO2 67317419 ZEOUIALRUADLSP-UHFFFAOYSA-N 415.881 2.456 0 40 HEAB CCc1sc(C(=O)Nc2cc(C(N)=O)ccc2CN2C(=O)CN(C)C2=O)cc1C 72313755 JTMFSWKJYJJBTP-UHFFFAOYSA-N 414.487 2.364 0 40 HEAB Cn1cc(C(=O)N2CCC(Cc3nn(C)cc3C(=O)NCc3ccccc3)CC2)cn1 72352120 GXMGNHVZDKNRLF-UHFFFAOYSA-N 420.517 2.179 0 40 HEAB O=C(Nc1cnc(Br)cn1)C1=NN(Cc2ccc(F)cc2)C(=O)CC1 78899443 VVMPXVMTDVEVRN-UHFFFAOYSA-N 406.215 2.495 0 40 HEAB CN(C(=O)c1ccc(Br)o1)c1ccccc1C(=O)NC[C@@H]1COCCO1 83869706 YLSMRSNIBNMGCA-GFCCVEGCSA-N 423.263 2.464 0 40 HEAB CC(=O)Nc1ccc(OC[C@H](O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 95117092 YUOWZXKMJTVYNJ-MRXNPFEDSA-N 412.895 2.359 0 40 HEAB COc1ccc(Br)c(C(=O)N2CC(S(=O)(=O)Cc3ccco3)C2)c1 96122071 XTIXSIUVTJMJMB-UHFFFAOYSA-N 414.277 2.490 0 40 HEAB O=C(NCc1cccnc1)C1=NO[C@@]2(CCCN(C(=O)Cc3cccc(F)c3)C2)C1 96225064 HLFDFVLRNHSRSY-QFIPXVFZSA-N 410.449 2.217 0 40 HEAB COC(=O)CC1(NC(=O)Cn2nc(-c3ccccc3F)ccc2=O)CCCCC1 96345492 YYLPVGKTMAUCGM-UHFFFAOYSA-N 401.438 2.432 0 40 HEAB Cn1cc([C@H](C(=O)O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2cc(C(=O)O)ccc21 100793316 ZEBJXHVQVIIQRF-XLDJFRKUSA-N 421.453 2.283 0 40 HEAB COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)N2CCCN2[C@H]3c2ccccc2OC)c(OC)c1 101309874 YDDREUOVQZNTFY-QHAWAJNXSA-N 423.469 2.248 0 40 HEAB C=CC(=O)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 200059107 ZBOZYQUPHVWBCE-UHFFFAOYSA-M 421.084 2.383 0 40 HEAB O=C(O)c1cc(S(=O)(=O)NCCc2ccccc2)ccc1NC[C@H]1CCCO1 217616447 JEPNLSVQUZHDRR-MRXNPFEDSA-N 404.488 2.497 0 40 HEAB CCOC(=O)[C@@]1(N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218179375 VVWRGOMRMBBQDZ-ZIFCJYIRSA-N 423.874 2.269 0 40 HEAB CCS(=O)(=O)N(CC(=O)NCCc1ccc(F)cc1)c1ccc2c(c1)OCCO2 224162371 XAHYLGFIJSTOIX-UHFFFAOYSA-N 422.478 2.112 0 40 HEAB O=C(Nc1nnc(S(=O)(=O)NCc2ccncc2)s1)c1ccccc1Cl 224234711 DWRVITAKHAIPRP-UHFFFAOYSA-N 409.880 2.317 0 40 HEAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1 253487033 CZFIZKOABJIXHJ-HAGHYFMRSA-N 419.412 2.431 0 40 HEAB Cc1nonc1NC(=O)CN1CCC(c2ccc(-c3ccc(C(N)=O)cc3)cn2)CC1 257282829 OVMBEUBMUMADML-UHFFFAOYSA-N 420.473 2.357 0 40 HEAB Cc1cccc(C(=O)N2C[C@H]3Cc4nnc(C(=O)Nc5cccc(F)c5)n4C[C@@H]3C2)n1 306144017 YTPWVYRZYKYLIK-CABCVRRESA-N 420.448 2.317 0 40 HEAB CC(C)n1cc(CN2CCN(c3nccn4c(-c5cnn(C)c5)cnc34)CC2)cn1 306145147 ZZJDWQBGFCQEBS-UHFFFAOYSA-N 405.510 2.229 0 40 HEAB Cc1ccc(NC(SCC(=O)NCC(C)C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409376006 RZMXBELTQPFWPX-UHFFFAOYSA-N 418.519 2.174 0 40 HEAB CNS(=O)(=O)c1csc(C(=O)N2CCC[C@H](n3ccc(C(F)(F)F)n3)C2)c1 542094426 VIBUXPMTBAALAX-JTQLQIEISA-N 422.454 2.349 0 40 HEAB Cc1nn2c(=O)cc(CC(=O)NCCc3ccncc3)[nH]c2c1-c1ccc(F)cc1 575402073 AOSZWBCHLZGMNE-UHFFFAOYSA-N 405.433 2.434 0 40 HEAB CCCc1cnc(Nc2ccnc(C3CCN(C(=O)[C@@H]4CNCCO4)CC3)n2)s1 585263094 JTQDRZQCEYRSFY-INIZCTEOSA-N 416.551 2.324 0 40 HEAB CCOc1ccccc1OC[C@@H](O)CN(C)Cc1ccc(OCCOCCO)cc1 585269870 OADTWTHZJZWBGJ-FQEVSTJZSA-N 419.518 2.345 0 40 HEAB O=C1NCCOCCOc2ccc(C(=O)N3CCC[C@H]3CO)cc2Cc2cccc1c2 643576341 XSHYRXHALXDSQY-NRFANRHFSA-N 424.497 2.013 0 40 HEAB Cc1cc(=O)c(O)c(C2(CC(=O)NC3CCN(CC4CC4)CC3)CCOCC2)o1 1547138836 UDOMVSYWDQWHAF-UHFFFAOYSA-N 404.507 2.083 0 40 HEAB biogenic CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCCC2)C12CN(Cc1nccn1C)C2 1549168702 YJLPPAXEUHWEMA-OAQYLSRUSA-N 421.545 2.245 0 40 HEAB CC(C)(C)c1cn2nc(N3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)ccc2n1 1888921825 YKGAAUXROQLIRA-UHFFFAOYSA-N 424.530 2.298 0 40 HEAB COc1ccc(CN2CCO[C@]3(CO[C@H](C(=O)N4CCC(C)(OC)CC4)C3)C2)cc1 2056226045 ILFNWMPGZKBYFX-REWPJTCUSA-N 418.534 2.083 0 40 HEAB Cn1nc(N2CCN(c3nc4ccc(Br)cc4s3)CC2)ccc1=O 2087018050 BRQPTJPYUVBGHS-UHFFFAOYSA-N 406.309 2.479 0 40 HEAB CCn1c(=O)c(C(=O)CN2CCCc3ccccc32)c(N)n(Cc2ccccc2)c1=O 2627650 PLEATLSRAFNLAS-UHFFFAOYSA-N 418.497 2.296 0 40 HEAB aggregator C[C@@H](Sc1nncn1-c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3449951 IXKPNOCZOPIDBH-GFCCVEGCSA-N 403.489 2.034 0 40 HEAB CCSC(SCC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 4403188 OGSWVSGRSHUBOP-BZUAXINKSA-N 424.537 2.177 0 40 HEAB O=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)Nc1ccc2c(c1)OCO2 4853649 PPOZGIRHBSWCPF-UHFFFAOYSA-N 409.420 2.397 0 40 HEAB COCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(F)c(F)c2)c1=O 4999976 CNBLFZLHBZSTNL-UHFFFAOYSA-N 403.385 2.117 0 40 HEAB O=C1CSc2ccc(C(=O)O[C@@H](C(=O)N3CCOCC3)c3ccccc3)cc2N1 5472960 ZEVNGGKYVZTUSD-LJQANCHMSA-N 412.467 2.488 0 40 HEAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCc1cc(Cl)c2c(c1)OCCCO2 6928892 IZNZLKBPBIHSDN-UHFFFAOYSA-N 416.817 2.248 0 40 HEAB CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 8052388 HPSSINUJZZCBLY-UHFFFAOYSA-N 403.504 2.181 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2cccc(C)c2)c1C 8233207 QQEDUOGYQVKCDI-UHFFFAOYSA-N 400.431 2.273 0 40 HEAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCCCCNC(N)=O 8250049 IKCFKXBLJOMGMC-UHFFFAOYSA-N 413.316 2.383 0 40 HEAB CC[C@H](C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)O 8429575 AOGSMVLLLAZYGG-LRDDRELGSA-N 416.927 2.356 0 40 HEAB CCOc1ccc(C(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc1 9001483 URKOCKXLZDERSM-UHFFFAOYSA-N 416.437 2.283 0 40 HEAB CCNc1cc(C)nc(N2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)n1 9620844 PTJQZKIZKQZGRY-UHFFFAOYSA-N 405.524 2.126 0 40 HEAB CC(C)[C@@H](NC(=O)Cn1nnn(-c2ccccc2)c1=O)c1ccc2c(c1)OCCCO2 9885504 KGHVBSCQNKMBOA-OAQYLSRUSA-N 423.473 2.104 0 40 HEAB O=C1N[C@]2(CCC(=O)N(CC(=O)N3CCc4ccccc4C3)CC2)Oc2ccccc21 12086258 FDEZWPLDHUEACN-XMMPIXPASA-N 419.481 2.103 0 40 HEAB CS(=O)(=O)c1cnc(-c2ccccn2)nc1C1CCN(C(=O)c2ccncc2)CC1 12132966 NLPNVQVDVHEOBW-UHFFFAOYSA-N 423.498 2.357 0 40 HEAB O=C(Cc1ccc2c(c1)OCO2)NCCN1CCC(O)(c2ccc(F)cc2)CC1 12326139 UZNCXWWAMLOUGX-UHFFFAOYSA-N 400.450 2.197 0 40 HEAB C[C@@H](NC(=O)Cc1ccc(F)cc1)C(=O)N1Cc2ccccc2OC[C@H]1CN(C)C 12366228 WVMMDXYKPSUQQZ-OXQOHEQNSA-N 413.493 2.224 0 40 HEAB Cc1cc(C)n(CC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)n1 14240345 NEDMALDYGDASPJ-YBEGLDIGSA-N 402.451 2.492 0 40 HEAB O=C(c1cccs1)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(C1CCOCC1)CC2 19342668 YCUWNIIMJDJVTE-QGZVFWFLSA-N 414.531 2.346 0 40 HEAB CC(C)N1CCc2c(nc([C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)[nH]c2=O)C1 19448425 ZATVJMHFWNYZKA-SFHVURJKSA-N 420.510 2.201 0 40 HEAB C[C@@H]1CN(CC(=O)N2C[C@@H](c3csnn3)[C@H](c3ccc(F)cc3)C2)C[C@@H](C)O1 19497429 LTRUARIGEOXIQY-KJWYOANISA-N 404.511 2.496 0 40 HEAB CN1CCc2nc([C@H]3CCCN(C(=O)COc4cccc(F)c4)C3)nc(O)c2C1 19590246 GSQZYCWWFSZOBN-AWEZNQCLSA-N 400.454 2.094 0 40 HEAB CNc1nc([C@@H]2CCCN(C(=O)COc3ccccc3)C2)nc2c1CN(C(C)=O)CC2 19710540 VMPHDGXSQNQKIS-QGZVFWFLSA-N 423.517 2.208 0 40 HEAB CC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCCC4)nc(N)c32)cc1 20673999 HLDJBNVVPAKPMX-HNNXBMFYSA-N 408.462 2.316 0 40 HEAB COc1ccc(-c2nc3n(n2)[C@@H](CC(=O)Nc2cc(OC)ccc2OC)C(=O)N3)cc1 20716576 VPNQJWYBDDAZQZ-INIZCTEOSA-N 423.429 2.493 0 40 HEAB C[C@H]1CN(CCNC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)C[C@H](C)O1 22612093 DHZJJVIEPUPUQM-IRXDYDNUSA-N 406.486 2.225 0 40 HEAB Cc1ccc([C@@H](CNC(=O)c2ccc(Cn3cncn3)cc2)N2CCN(C)CC2)cc1 22888274 UDZJBOYMHITXTP-HSZRJFAPSA-N 418.545 2.353 0 40 HEAB O=C(Nc1nc2c(s1)CCCC2)c1c2c(nn1[C@H]1CCS(=O)(=O)C1)CCC2 23137055 NWGVBBMWKOIZIY-NSHDSACASA-N 406.533 2.319 0 40 HEAB O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2ccc3c(c2)OCCO3)CC1 23786848 MGDAMXFMCMCCEF-UHFFFAOYSA-N 405.454 2.257 0 40 HEAB C[C@H](OC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)C(=O)c1c[nH]c2ccccc12 25054204 YHZJGMDLHNABIT-ZDUSSCGKSA-N 405.410 2.376 0 40 HEAB C[C@@H](OC(=O)[C@@H]1COc2ccccc2C1)C(=O)c1ccc(NS(C)(=O)=O)cc1 32823865 OJXIYBZDUDCFAO-CJNGLKHVSA-N 403.456 2.424 0 40 HEAB COC(=O)CN(C(=O)c1cccc(Oc2ccccc2)c1)[C@H]1CCS(=O)(=O)C1 32900512 HQCGGENDGJOZKH-INIZCTEOSA-N 403.456 2.281 0 40 HEAB COCc1nn2c(nnc3c(=O)n(CCN(C)C)ccc32)c1-c1ccc(Cl)cc1 40396090 GUXCMGCAAWSBCC-UHFFFAOYSA-N 412.881 2.468 0 40 HEAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(c2cncc(-n3cccn3)n2)CC1 48251723 PTBJUMIBWOSQKI-IBGZPJMESA-N 412.881 2.352 0 40 HEAB C[C@@H]1C[C@H]1C(=O)NCCC(=O)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1 49274930 IKNKGBXISYZZLR-TZMCWYRMSA-N 412.317 2.440 0 40 HEAB Cc1nc(-c2ccccc2)cc2nn(CC(=O)NCc3ccc(F)cc3F)c(=O)n12 49407191 ZGZRWJBOBYYMAC-UHFFFAOYSA-N 409.396 2.461 0 40 HEAB O=S(=O)(NC[C@H](c1cccc(F)c1)N1CCOCC1)c1ccc(F)cc1F 60131926 VQUVURDCLJAPMO-QGZVFWFLSA-N 400.422 2.456 0 40 HEAB O=C(NCCS(=O)(=O)c1ccc(Cl)cc1)[C@H]1CCN(c2ccc(F)cc2)C1=O 65141639 XMWSZYYELOQVKE-QGZVFWFLSA-N 424.881 2.422 0 40 HEAB Cc1noc(CNC(=O)C2CCN(C(=O)CSc3nc4ccccc4o3)CC2)n1 70655624 CLKKMFBOANBMLY-UHFFFAOYSA-N 415.475 2.166 0 40 HEAB COc1ccc(OC)c([C@@H](C)NC(=O)CN2CCC([C@H](O)c3nccn3C)CC2)c1 89904593 IORWHUMIWBMVIQ-VFNWGFHPSA-N 416.522 2.060 0 40 HEAB O=S(=O)(NC[C@@H](O)c1ccc2c(c1)CCO2)c1ccc(Br)s1 90610645 SEGUIEMUTGYVDC-LLVKDONJSA-N 404.307 2.457 0 40 HEAB CC(C)(C)OC(=O)N1[C@H]2CN(C(=O)OCc3ccccc3)CC[C@H]2OC[C@@H]1C(=O)O 91302523 OQZBJNZUDVGSRD-GVDBMIGSSA-N 420.462 2.487 0 40 HEAB COc1ccc(Cc2n[nH]c(NC(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)n2)cc1 95477051 RMASQOYPBBATEG-KRWDZBQOSA-N 405.458 2.391 0 40 HEAB CCN(CC)C(=O)[C@@H]1Cn2ccnc2C2(CCN(C(=O)c3cccs3)CC2)O1 96036895 IVFHHXOHVBMDEM-HNNXBMFYSA-N 402.520 2.343 0 40 HEAB COc1cccc(NC(=O)[C@@H]2Cn3ccnc3C3(CCN(c4ncccn4)CC3)O2)c1 96091216 YHBNIXQHBFCHPV-SFHVURJKSA-N 420.473 2.215 0 40 HEAB CN1CCn2c(-c3ccc(F)cc3)cnc2C12CCN(C(=O)N1CCOCC1)CC2 96263348 DCXAGKUYGFFVGX-UHFFFAOYSA-N 413.497 2.378 0 40 HEAB NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)[C@@H]1CCC[C@H]1C(=O)O 96305991 OYBDCISXIFYJSA-YRXWBPOGSA-N 404.507 2.230 0 40 HEAB CC(C)COc1ccc(NC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cn1 97135427 RSMBSJHZIMZMTJ-SJORKVTESA-N 411.524 2.316 0 40 HEAB O=C(C1CC1)N1CCc2nc3cc([C@@H]4CCCN4C(=O)C4CCC4)nn3c(O)c2C1 100234917 PEHPVMUJIUCNQY-SFHVURJKSA-N 409.490 2.193 0 40 HEAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)C)cc2)cc1 223306370 NHKUHMLIIQJGLX-UHFFFAOYSA-N 406.460 2.131 0 40 HEAB Cc1ccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccc(C)cc3O2)c(C)c1 224488149 AZWQZTDKCOFJTR-FQEVSTJZSA-N 418.515 2.334 0 40 HEAB COc1cc(=O)n(-c2ccccc2)cc1C(=O)N1CC[C@H](n2cc(C3CC3)nn2)C1 245053464 OVSKNMUQLJKNCQ-KRWDZBQOSA-N 405.458 2.402 0 40 HEAB C[C@H]1[C@H](C)CCCN1C(=O)CN1CC[C@]2(CCC1=O)CNC(=O)c1ccccc1O2 247868654 JZQKCDLFTMIKTI-SAHWJRBASA-N 413.518 2.207 0 40 HEAB Cn1cc(C(=O)N[C@@H]2CC[C@@]3(CCO)C[C@H](c4ccccc4)C[C@](C)(O3)[C@H]2O)cn1 257240050 HRVKFWUVGYSLGO-FOZRXDQQSA-N 413.518 2.147 0 40 HEAB Cc1cc(N2C[C@@]3(F)CN(C(=O)c4n[nH]c5c4CCC5)C[C@@]3(F)C2=O)c(C)s1 306128496 HCCQJFILORZEAQ-RBUKOAKNSA-N 406.458 2.496 0 40 HEAB O=C(NCC[C@H]1CCOC12CN(C(=O)c1ccc3c(c1)COC3)C2)c1ccncc1 306135344 OOBGRBLEXWAZGI-FQEVSTJZSA-N 407.470 2.163 0 40 HEAB Cc1ccc(C(=O)N2CC[C@]3(C2)c2cccn2-c2ncccc2N3CC(=O)N(C)C)o1 585107191 QXRIJRCTXRGKSV-QHCPKHFHSA-N 419.485 2.423 0 40 HEAB O=C1COC[C@]2(CN(Cc3ccc4c(c3)OCCO4)CCO2)CN1c1ccccc1 2037978183 FZINNVWNVHZIND-QHCPKHFHSA-N 410.470 2.092 0 40 HEAB Cc1ccsc1S(=O)(=O)N1CC[C@]2(CN(c3ccsc3)C(=O)CN2C)C1 2055814165 CCFJRRLFDBXURC-QGZVFWFLSA-N 411.574 2.230 0 40 HEAB O=C(NCc1ccccc1)[C@@H]1C[C@@]2(CO1)CN(c1cc(C(F)(F)F)ncn1)CCO2 2056225977 GXIWDYJYWODFHV-KXBFYZLASA-N 422.407 2.176 0 40 HEAB COc1ccc(CCNC(=O)N[C@@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2)cc1 4479820 KWIBGTLNHSBAJG-MRXNPFEDSA-N 413.474 2.360 0 40 HEAB Cc1ccc(C)c(Cn2c(CN3CCC[C@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)c1 4930181 JMGIOHUQUPHXKR-INIZCTEOSA-N 409.534 2.331 0 40 HEAB COc1ccc(N2C[C@@H](NC(=O)N3CCN(c4ccccc4OC)CC3)CC2=O)cc1 5087816 NGXPGJGGHUPRRS-KRWDZBQOSA-N 424.501 2.341 0 40 HEAB C[C@H](NC(=O)c1ccccc1Cl)C(=O)O[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1 5230043 ZWJGPYAWRZVHSO-RYUDHWBXSA-N 417.849 2.128 0 40 HEAB CN(C)S(=O)(=O)c1cccc(CSc2nnc(Cc3ccccc3F)n2N)c1 9884121 AQHKLWIMUUANQL-UHFFFAOYSA-N 421.523 2.264 0 40 HEAB O=C(CN1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2)NCc1ccccc1F 12085892 LGOQXDJZMUITCG-QFIPXVFZSA-N 410.449 2.006 0 40 HEAB CC(C)NC(=O)CN1CCN(S(=O)(=O)c2ccccc2-c2ccccc2)CC1 12971447 TWZDUJYSBURCJS-UHFFFAOYSA-N 401.532 2.185 0 40 HEAB COc1cccc(N(CC(=O)NCCCN(C)C)S(=O)(=O)c2ccc(C)cc2)c1 13649103 NIOPCIJRIWHWNW-UHFFFAOYSA-N 419.547 2.267 0 40 HEAB CC[C@H](C(=O)NCCN1CCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13715026 HXTHIELCZMNIFP-QGZVFWFLSA-N 401.960 2.487 0 40 HEAB CCOC(=O)[C@@H]1[C@@H](c2ccccc2OC(F)F)NC(=S)N[C@@]1(O)C(F)(F)F 14075033 AUVIOSSGWOQATF-RBZYPMLTSA-N 414.352 2.237 0 40 HEAB CN(CCOc1ccc(Br)cc1)C(=O)COc1ccccc1C(N)=O 14199041 HHDOJGXHKXVKCB-UHFFFAOYSA-N 407.264 2.464 0 40 HEAB C[C@H]1CCC[C@@H](C)N1C(=O)C1=CC(c2ccc3c(c2)OCO3)=NS(=O)(=O)N1C 15673538 RRNWLBIOIBFMRJ-BETUJISGSA-N 405.476 2.068 0 40 HEAB Cc1ccccc1CN1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CN(S(C)(=O)=O)CC2 19237214 CCMRLEBXTRGSJB-IBGZPJMESA-N 416.547 2.123 0 40 HEAB C[C@@H]1C[C@H]1C(=O)N1CCC[C@@H]1c1nn(CCO)cc1-c1ccnc(N2CCCC2)n1 19463295 LLGHVNXKGAKKAO-GPMSIDNRSA-N 410.522 2.252 0 40 HEAB Cc1cc(C)n(CCCC(=O)N2CCC(c3ncccc3S(C)(=O)=O)CC2)n1 19573988 RASJKMDFUGBQOP-UHFFFAOYSA-N 404.536 2.485 0 40 HEAB COc1nc(C)c(CC(=O)N2CCO[C@H](c3cc4ccccc4cn3)C2)c(OC)n1 19579447 WOXXYXLBJRSMNB-IBGZPJMESA-N 408.458 2.493 0 40 HEAB COc1ccc(CNC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1OC 20455819 WXGWANXHNXLSLO-UHFFFAOYSA-N 414.430 2.064 0 40 HEAB Cc1nnc(NC(=O)c2cc(-c3ccccc3)n([C@@H]3CCS(=O)(=O)C3)n2)s1 21000334 SNYBIRHWFSQLDT-CYBMUJFWSA-N 403.489 2.322 0 40 HEAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3c(F)cccc3F)CC2)C1 22932790 MLCTWJWUWOUFND-HOTGVXAUSA-N 408.493 2.025 0 40 HEAB NC(=O)Cn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1C1CC1 23350349 FKWRBIWRIDETAO-UHFFFAOYSA-N 410.297 2.134 0 40 HEAB CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 24051483 LBLFHWUDNXUORU-KRWDZBQOSA-N 423.512 2.387 0 40 HEAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cccc3cn[nH]c23)c1OC 24425265 CSRONNOWNAGXHR-VOTSOKGWSA-N 403.416 2.479 0 40 HEAB CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(C)c(S(N)(=O)=O)c1 26902653 ROWODUGVWFMOTN-FZKQIMNGSA-N 403.504 2.426 0 40 HEAB COc1ccc([C@H](NC(=O)[C@@H]2CCCN(c3cnccn3)C2)c2nccn2C)cc1 32777818 JMCFZAFAILXYKC-XLIONFOSSA-N 406.490 2.341 0 40 HEAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 35375523 LRBIMRVFMWSMMB-YAQJADAMSA-N 419.481 2.154 0 40 HEAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)NC1CCCCC1 40040336 ZYPAVXHKSNKUAO-IBGZPJMESA-N 414.506 2.390 0 40 HEAB COc1cccc(Cn2nnc3c(=O)n(CC(=O)N(C)c4cccc(C)c4)cnc32)c1 40478162 LYXWTRKIADBFLI-UHFFFAOYSA-N 418.457 2.016 0 40 HEAB CC(C)Oc1ccc(CNC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 44839363 DIRMEEYEOXNCHC-UHFFFAOYSA-N 420.487 2.285 0 40 HEAB COc1cccc(C[C@@H](C(=O)NC[C@H](C)Cn2nc(C)cc2C)n2nnnc2C)c1 48326577 ABMALRWORGZCCU-XOBRGWDASA-N 411.510 2.040 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)c1nc2ccccc2[nH]1 55441655 TUDHGCVBGKEECU-YJYMSZOUSA-N 405.458 2.470 0 40 HEAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NC[C@H]3CCCO3)c2=O)cc1C 57491040 ROBJMTDDVUNKNL-MRXNPFEDSA-N 413.499 2.126 0 40 HEAB COc1ccccc1N1CCN(C(=O)c2snc(C(=O)NCC(C)C)c2N)CC1 67334973 FHLMBPFZFRQXLW-UHFFFAOYSA-N 417.535 2.082 0 40 HEAB NC(=O)C1CCN(C(=O)[C@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)c2ccccc2)CC1 72373035 OGHFQOAQRKYVDK-VXKWHMMOSA-N 419.525 2.341 0 40 HEAB COCCN(C)CCCNC(=O)c1ccnc(Cl)c1I 89340350 VFEHMOLWVONMPX-UHFFFAOYSA-N 411.671 2.038 0 40 HEAB CCC(=O)Nc1ccc(S(=O)(=O)NC[C@H](O)c2ccc(N(C)C)cc2)c(C)c1 90746500 GAULIZABSQDEHL-SFHVURJKSA-N 405.520 2.421 0 40 HEAB CCOC(=O)c1sc(NC(=O)C[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)nc1C 96232027 OBFDVSQIKHMBSC-ZDUSSCGKSA-N 416.459 2.077 0 40 HEAB CCc1c(C)nc2cc([C@@H]3CCCN(C(=O)CCn4nc(C)nc4C)C3)nn2c1O 100138417 SXMLYBVJSBOOEQ-MRXNPFEDSA-N 411.510 2.310 0 40 HEAB COc1cccc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4CCCC[C@@H]4C)nc(=O)c32)c1 139090806 TZOJPZUYANWWFG-SWLSCSKDSA-N 411.462 2.222 0 40 HEAB CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NCCSc2ccc(Cl)cc2)C1 216392191 YMCLDKVBVJIHNB-CYBMUJFWSA-N 405.973 2.067 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)CC1 222623245 HRWOOSZPFBLSJE-KRWDZBQOSA-N 410.536 2.475 0 40 HEAB Cc1cc(-c2cnc(N)nc2)cc([C@@H]2CN(C(=O)CCN3CCC(C)CC3)CCO2)n1 257273700 NHTWZUATHYVHAA-NRFANRHFSA-N 424.549 2.451 0 40 HEAB NC(=O)[C@]1(c2ccccn2)CCCN(CC2(O)CCN(c3ccccc3F)CC2)C1 257278242 OBLLYPAGLWBIBF-HSZRJFAPSA-N 412.509 2.071 0 40 HEAB CC(=O)N1CCN(CC(=O)Nc2cnn(C)c2C)[C@@H](c2ccc(OC(C)C)cc2)C1 257297426 RHEZWQFDNXUWAP-OAQYLSRUSA-N 413.522 2.360 0 40 HEAB COc1cc(C(=O)NC(CO)CO)cc2c1O[C@@](C)(Cc1ccc(Cl)cc1)C2 257325618 WTSJXQSBVHAURN-NRFANRHFSA-N 405.878 2.368 0 40 HEAB CCOc1cc(CN2C[C@]3(F)CN(CC4CCOCC4)C(=O)[C@]3(F)C2)ccc1O 306138092 ROUKRJLFFROREK-LEWJYISDSA-N 410.461 2.292 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1 408589088 DPPMIXKUSAXOHW-CYBMUJFWSA-N 405.476 2.349 0 40 HEAB CN(C)CCN1C[C@H](c2ccccc2)[C@@]2(CN(C(=O)c3ccccc3)CCO2)C1=O 585107555 ZPAIZKYESXDEAY-QPPBQGQZSA-N 407.514 2.085 0 40 HEAB O=C(CCc1ccccc1)N1C[C@@H](O)[C@](O)(CNCc2ccc(C(F)(F)F)cc2)C1 585291186 LJUYMJDWIXSYKT-CTNGQTDRSA-N 422.447 2.362 0 40 HEAB O=C(Nc1ccc(CC(=O)N2CCCc3ccccc32)cc1)c1nnc(O)nc1O 1626232107 JVPAQOBNTFFPAI-UHFFFAOYSA-N 405.414 2.057 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)c1 814585 JAPVMFRYKIAZAZ-UHFFFAOYSA-N 410.536 2.363 0 40 HEAB COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1 3220396 XTXJSPNGVVKDMD-UHFFFAOYSA-N 412.229 2.309 0 40 HEAB O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1ccc(N2CCOCC2)cc1 3316719 JUGMQPRARPRAOH-UHFFFAOYSA-N 408.410 2.425 0 40 HEAB Cc1cc(NS(=O)(=O)c2cccs2)cc(C)c1OCC(=O)N1CCOCC1 4772617 RCBZBXMAAFKPKT-UHFFFAOYSA-N 410.517 2.403 0 40 HEAB CN(C)CCCNC(=O)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2 4941800 KWRJGWZJTIWLFZ-UHFFFAOYSA-N 407.927 2.279 0 40 HEAB COc1cc(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc(OC)c1OC 5443792 IVIXWLNQAYOGNJ-UHFFFAOYSA-N 422.503 2.452 0 40 HEAB CC(C)C[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](C)C(=O)O 6624173 FAUIDMFIOTWXTC-QRTARXTBSA-N 418.494 2.183 0 40 HEAB biogenic Cc1nc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n(C2CCCC2)c1C 8132830 UWGPTBPPZKYFNI-UHFFFAOYSA-N 403.508 2.357 0 40 HEAB Cc1ccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 8238026 FEYZAHVVVGPPMR-UHFFFAOYSA-N 418.515 2.133 0 40 HEAB COC(=O)c1cc(-c2cc(OC)ccc2OC)nc2c1c(=O)[nH]c(=O)n2CC(C)C 8345985 WKKKNAALCZAZKF-UHFFFAOYSA-N 413.430 2.212 0 40 HEAB COC(=O)c1ccc(OC[C@H](O)CN(C)Cc2cccc(OC)c2OC)c(OC)c1 9375889 UXJURBLTFIKWAG-QGZVFWFLSA-N 419.474 2.371 0 40 HEAB COc1cccc(N2CCN(C(=O)CCNc3nc(Cl)nc4[nH]cnc34)CC2)c1 9423108 KDKZFVJKCDRZES-UHFFFAOYSA-N 415.885 2.166 0 40 HEAB O=C(c1cccc(-n2cnnn2)c1)N1CCC[C@@H](c2[nH]ncc2-c2ccncc2)C1 12144698 VQQIOEVVAOJRPB-QGZVFWFLSA-N 400.446 2.467 0 40 HEAB CS(=O)(=O)c1ccc(F)c(NC(=O)CCNC(=O)c2ccc(F)cc2F)c1 12916965 ANROALVHCLINFP-UHFFFAOYSA-N 400.378 2.266 0 40 HEAB Cc1cc(C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)c2c(C)nn(C)c2n1 13000588 MTLZQAVAQCOLBR-UHFFFAOYSA-N 420.517 2.418 0 40 HEAB CCCCn1c(N)c(N(CCOC)C(=O)c2ccc3ccccc3c2)c(=O)[nH]c1=O 13041680 XFQPOGUYKTUOMV-UHFFFAOYSA-N 410.474 2.365 0 40 HEAB NC(=O)[C@@]1(Cc2ccc(-c3cccnc3)cc2)CCCN(C(=O)c2cnccn2)C1 19340677 XIUKAGALYXFGFH-HSZRJFAPSA-N 401.470 2.489 0 40 HEAB CC(C)NC(=O)c1cc([C@@H]2CN(C(=O)c3cnn(C)c3)CCO2)nc2ccccc12 19762558 SJYBRTIWWRTIJK-FQEVSTJZSA-N 407.474 2.320 0 40 HEAB C[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)C1=O 19797399 SSRNMQVXRNVXQT-CQSZACIVSA-N 411.483 2.453 0 40 HEAB COc1ccc(CNC(=O)/C=C/c2ccc(CN(C)S(C)(=O)=O)o2)cc1OC 20030397 RGQQEHZKCCDQNX-CSKARUKUSA-N 408.476 2.018 0 40 HEAB COCCn1nnnc1[C@@H](c1ccc(C)cc1)N1CCN(c2ccc(O)cc2)CC1 20140239 BNRDELXOYMAOIN-OAQYLSRUSA-N 408.506 2.245 0 40 HEAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccnc2)N1CCCN1CCOCC1 20219646 BOTLUNOYBFKTOJ-FQEVSTJZSA-N 405.454 2.456 0 40 HEAB COCCCNC(=O)COc1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 22231515 PCNLCEKTCXQOLO-UHFFFAOYSA-N 420.531 2.493 0 40 HEAB CCc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(F)cc1)N1CCN(C)CC1 22796343 BNEOOSRZZIGVNL-OAQYLSRUSA-N 412.509 2.432 0 40 HEAB O=C(Cn1nc(O)c2ccccc2c1=O)NCc1ccc(OCC(F)(F)F)cc1 24986972 NWLLODCOUAIBGV-UHFFFAOYSA-N 407.348 2.360 0 40 HEAB COc1cc(N2C[C@H](C(=O)NOCc3ccccc3)CC2=O)cc(OC)c1OC 30856955 OACRASASAGKYMM-OAHLLOKOSA-N 400.431 2.313 0 40 HEAB Cn1c(C(=O)NCCNC(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)cc2ccccc21 32094126 RHCXRNCIZVWOMK-MRXNPFEDSA-N 422.460 2.217 0 40 HEAB C[C@@H](OC(=O)c1nc(Cl)ccc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1 32638796 PYLKLCVMEPMMME-MRVPVSSYSA-N 418.258 2.220 0 40 HEAB COC(=O)c1sc2nc(C)n(C[C@H](O)COc3ccc(OC)cc3)c(=O)c2c1C 32809021 UZKYEVHVIMSFMD-ZDUSSCGKSA-N 418.471 2.310 0 40 HEAB C[C@@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 35388435 SZLOUMWZHCRIJH-KGLIPLIRSA-N 420.000 2.403 0 40 HEAB Cc1nn(-c2ccc(=O)[nH]n2)c2c1[C@H](c1c(Cl)nc3sccn13)CC(=O)N2 36353189 LFLJABBQTWLRQN-MRVPVSSYSA-N 401.839 2.101 0 40 HEAB CC(C)Cc1nnc(NC(=O)CNC(=O)N2CCN(c3ccccc3)CC2)s1 44900982 SATHHLZWWZYKDR-UHFFFAOYSA-N 402.524 2.207 0 40 HEAB COC(=O)[C@H]1CC(=O)N(c2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)C1 45957378 AANHMVJMYAUXHR-SFHVURJKSA-N 407.470 2.175 0 40 HEAB CS(=O)(=O)c1cnc(-c2ccccn2)nc1C1CCN(C(=O)c2cccnc2)CC1 72335834 BFOAPXKHAZWGED-UHFFFAOYSA-N 423.498 2.357 0 40 HEAB C[C@@H](CN1CCOCC1)C(=O)N1CCC(c2ccc(Nc3ncccn3)cn2)CC1 72374244 QTIZHPWQQGASKN-KRWDZBQOSA-N 410.522 2.290 0 40 HEAB Cn1c(=O)c2ccc([C@@H]3CCCCN3C(=O)CCc3ccc(F)cc3)nc2n(C)c1=O 72377316 MQELZNJJDDSTRO-IBGZPJMESA-N 424.476 2.458 0 40 HEAB Cc1nnc2ccc(N3CCN(C(=O)c4ccc(Br)cc4F)CC3)nn12 89740938 KZESRXSZZFPNRH-UHFFFAOYSA-N 419.258 2.297 0 40 HEAB C[C@H](C(=O)N(C)Cc1ccccc1)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 95357453 YISYRFKVBWKIIY-GOSISDBHSA-N 412.509 2.429 0 40 HEAB COc1ccc(CNC(=O)Cn2nc(-c3ccccc3OC)ccc2=O)cc1OC 95476830 OYBJSQVTNZHYQG-UHFFFAOYSA-N 409.442 2.253 0 40 HEAB O=C(C[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)NCCCc1nc2ccccc2[nH]1 96231610 XRIZJPJSKSBYTC-SFHVURJKSA-N 405.458 2.122 0 40 HEAB CCN1CCN(Cc2ccc(NC(=O)[C@@H]3CC(=O)N(CC(F)(F)F)C3)cc2)CC1 107589945 CLZNBGHYMTXBOZ-MRXNPFEDSA-N 412.456 2.173 0 40 HEAB Cc1cccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3ccc(C)cc3O2)c1 224486812 GDHLEGKZOROHNH-LJQANCHMSA-N 404.488 2.026 0 40 HEAB COc1ccc(NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc1OC 225607687 XKDFEJDDKRUNQO-UHFFFAOYSA-N 400.482 2.341 0 40 HEAB C[C@@]12CC[C@@H](C[C@H]1C(=O)NCCN1CCCCC1)[C@@]1(C2)NC(=O)c2cccnc2N1 253595710 HRJRKHBJKIHOJX-OPDBOEGZSA-N 411.550 2.362 0 40 HEAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CC(C)(C)CC(=O)O 257329187 XIWAUTPNSGHLDI-JOCHJYFZSA-N 414.506 2.311 0 40 HEAB Cn1ccnc1[C@@H](NC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)c1ccccc1 524734806 PVBSGILLQZRVDB-ICSRJNTNSA-N 417.469 2.157 0 40 HEAB CCc1noc2ncc(S(=O)(=O)N3CCOC[C@H]3c3noc(C(C)C)n3)cc12 545832366 MCJOVHZZMSBWHX-AWEZNQCLSA-N 407.452 2.054 0 40 HEAB CS(=O)(=O)N1CCC(c2nnc3sc(COc4ccc(F)cc4)nn23)CC1 1501040415 QFGHYQGFTGVZIO-UHFFFAOYSA-N 411.484 2.043 0 40 HEAB CS(=O)(=O)N1CCC(c2nnc3sc(-c4cc5ccccc5[nH]4)nn23)CC1 1501040565 YGQFFZKXMIUVAY-UHFFFAOYSA-N 402.505 2.473 0 40 HEAB Cc1nc2ccccc2n1CCCC(=O)N(C)C[C@]1(O)CCCN(c2cnccn2)C1 2037880252 ZIHIHKGNZFRQNK-HSZRJFAPSA-N 422.533 2.405 0 40 HEAB COc1ccc(N2C(=S)N(c3ccc(OC)cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 1100750 INOUFMUREQWINK-ROUUACIJSA-N 404.513 2.481 0 40 HEAB Cc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 3455741 MGMXGZMHAVXTSE-ZDUSSCGKSA-N 409.464 2.162 0 40 HEAB CC(=O)Nc1ccc(N2C(=O)N[C@](NC(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1 3641289 PGVNQKSGLZQILU-SFHVURJKSA-N 420.347 2.390 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2cccs2)c(C)c1 4569623 BAROSIBFBXNUGD-HNNXBMFYSA-N 421.544 2.273 0 40 HEAB COC(=O)[C@@H]1C[C@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]2N1C(=O)OC 4820461 AKYNJSOECBBYGA-SZMVWBNQSA-N 416.455 2.319 0 40 HEAB biogenic COc1ccc(CCNC(=O)Cn2nc(-c3ccccc3OC)ccc2=O)cc1OC 5396988 DLBOQSBBOOQPEM-UHFFFAOYSA-N 423.469 2.295 0 40 HEAB CCOC(=O)C1=C(CSc2nnc(Cc3ccccc3)n2C)NC(=O)N[C@H]1C 5938695 AOQONGDRJTVHOC-LBPRGKRZSA-N 401.492 2.017 0 40 HEAB CCc1cc2c(SCCCn3c(=O)c4c(ncn4C)n(C)c3=O)ncnc2s1 8395659 MNMPEKAUDNJQIJ-UHFFFAOYSA-N 416.532 2.183 0 40 HEAB C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 8924125 CPTDXKCWVRMCLO-OPAMFIHVSA-N 413.474 2.232 0 40 HEAB COc1ccc(NC(=O)CN2CCC3(CC2)N=C(c2ccc(C)cc2)C(=O)N3)cc1 9526746 AYOGVHBMWAYNDG-UHFFFAOYSA-N 406.486 2.353 0 40 HEAB Nc1nc(CN2C(=O)N[C@@H](CCc3ccccc3)C2=O)nc(Nc2ccc(F)cc2)n1 9533157 UDUJXXVEYTVDDB-INIZCTEOSA-N 421.436 2.390 0 40 HEAB O=c1ccc(-c2ccc(F)cc2)nn1CCNS(=O)(=O)c1ccc(F)cc1F 9661048 IVORGCUMRMCADN-UHFFFAOYSA-N 409.389 2.306 0 40 HEAB CS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 10337156 CMKCJWFYBIVRHN-UHFFFAOYSA-N 408.501 2.127 0 40 HEAB Cc1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 11603006 SKASELORJKKWPU-SFHVURJKSA-N 416.499 2.236 0 40 HEAB Cc1cccc(NCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1 12521928 PDKAJYGHFFPFIG-UHFFFAOYSA-N 403.504 2.375 0 40 HEAB O=S(=O)(c1ccc(N2CCN(c3ccccc3Cl)CC2)nc1)N1CCOCC1 12547108 GTOPADIRTJOQEX-UHFFFAOYSA-N 422.938 2.083 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3)CC2)c1 12846778 JOPFBSHRTXIFDZ-UHFFFAOYSA-N 416.499 2.190 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)OCC)ccc1OC 13680625 JRYHHHYPOOWZTD-UHFFFAOYSA-N 406.460 2.422 0 40 HEAB C[C@H](OC(=O)c1ccc2c3c(cccc13)CC2)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 14196703 BPLYOGKMKOLPMT-BBRMVZONSA-N 401.484 2.129 0 40 HEAB COc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)c(OC)c1 15842972 LUHVNVHLFSQPOM-LBPRGKRZSA-N 404.444 2.269 0 40 HEAB Cc1ccc(C2(CNC(=O)C[C@@H]3C(=O)NCCN3C3CCCC3)CCOCC2)cc1 19208658 IONCGSMCOMBKEW-OAQYLSRUSA-N 413.562 2.293 0 40 HEAB COCC(=O)N1CCO[C@](Cc2ccccc2-c2cccnc2)(C(=O)NC(C)C)C1 19449693 KDGJHXHELSMIEI-QHCPKHFHSA-N 411.502 2.060 0 40 HEAB CNC(=O)[C@]1(Cc2ccc(-c3ccncc3)cc2)CN(Cc2cnn(C)c2)CCO1 19591929 PVGVLHBQDWLWSM-QHCPKHFHSA-N 405.502 2.042 0 40 HEAB CN(C)CCN(C)CC[C@H]1CN(C(=O)c2ccc(N(C)C)cc2)CC[C@H]1CC(=O)O 20462951 ULGOJOVMVMZUJH-PMACEKPBSA-N 418.582 2.189 0 40 HEAB biogenic,in-vitro Cc1cc(C)cc(N2C(=O)N(CC(=O)N3CCCCCC3)[C@H]3CS(=O)(=O)C[C@@H]32)c1 20848513 HXGHXLNWULCGNJ-OALUTQOASA-N 419.547 2.114 0 40 HEAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCCOc1ccc(Cl)cc1 22019139 XFHNQCGAZRBFSD-UHFFFAOYSA-N 423.849 2.375 0 40 HEAB COc1ccc(/C=C/C(=O)N(C)CCCNC(=O)c2nc3ccccc3c(=O)[nH]2)cc1 22471464 IWMULAANMRRVPV-JLHYYAGUSA-N 420.469 2.223 0 40 HEAB NC(=O)Cn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nnc1-c1ccco1 23348280 XWAOWOPPVWKXEJ-HNNXBMFYSA-N 411.487 2.309 0 40 HEAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)OCC(=O)c1ccc(OC(F)F)cc1 23653695 FJNQCVLLTGBACG-UHFFFAOYSA-N 410.373 2.269 0 40 HEAB COc1ccc(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1 34886433 APNCIULEQWHHQW-LFIBNONCSA-N 415.515 2.252 0 40 HEAB Nc1ncnc2[nH]c(Sc3cc4c(cc3I)OCO4)nc12 35968809 BFOWGJNWQLLISB-UHFFFAOYSA-N 413.200 2.420 0 40 HEAB COc1ccc(NC(=O)C(=O)NC2CCCCCC2)cc1N1CCCCS1(=O)=O 36357484 HLMYLBDKXWNVDK-UHFFFAOYSA-N 423.535 2.403 0 40 HEAB NC(=O)N[C@H](CC(=O)NC1CCN(C(=O)c2ccoc2)CC1)c1ccccc1Cl 36820789 QARUJEYGLBYVEW-QGZVFWFLSA-N 418.881 2.454 0 40 HEAB COC(=O)C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1ccccc1 40070074 NNWXORBBLOJMBS-NVXWUHKLSA-N 410.426 2.189 0 40 HEAB CN(C(=O)[C@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1)[C@@H]1CCS(=O)(=O)C1 40074020 SQHWDWZEVWQSDS-HUUCEWRRSA-N 419.330 2.244 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccnc2N2CCCC2)n(C)c1 40114413 ODKMTCBNUMIBSN-UHFFFAOYSA-N 405.524 2.303 0 40 HEAB O=C(Cc1c[nH]c2ccccc12)N1CCN(Cc2nc3ccsc3c(=O)[nH]2)CC1 54723197 MFXDAGFPXNSLOB-UHFFFAOYSA-N 407.499 2.353 0 40 HEAB CCc1ccccc1NC(=O)Cn1cc(S(=O)(=O)N2CCCCC2)ccc1=O 65237381 QZHTZHFPDIUPBZ-UHFFFAOYSA-N 403.504 2.224 0 40 HEAB Cc1cccc(NC(=O)Cn2cc(S(=O)(=O)N3CCCCCC3)ccc2=O)c1 65237446 RHLIHEOZWRQZIO-UHFFFAOYSA-N 403.504 2.360 0 40 HEAB CCCN1CCc2nc(SCC(=O)Nc3ccc(C(=O)OC)cc3)nc(O)c2C1 67291846 JYITWYJRZYABGH-UHFFFAOYSA-N 416.503 2.468 0 40 HEAB CCOC(=O)C[C@@H](c1cc(Cl)cc2c1OCOC2)c1oc(CO)cc(=O)c1O 71289152 XCELMVKDEZIOHE-AWEZNQCLSA-N 410.806 2.443 0 40 HEAB O=C(NCc1ccccc1N1CCCC1)c1ccc(=O)n(CC(=O)N2CCCC2)c1 72344613 ZWKKNIINCSKURD-UHFFFAOYSA-N 408.502 2.001 0 40 HEAB COCCc1ncc(CN2CCC[C@@H](c3ncc(Cl)cc3S(C)(=O)=O)C2)cn1 72394312 WBYNVJLTCBIAIJ-OAHLLOKOSA-N 424.954 2.497 0 40 HEAB CCC(CC)[C@@H](C(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1)N1CCOCC1 95401784 NZJVVQOPLQUMGT-YADHBBJMSA-N 421.557 2.452 0 40 HEAB O=C(NCCCCn1ccnn1)c1cccc(NS(=O)(=O)c2cccs2)c1 96007964 BWGUJYDNHZYSJW-UHFFFAOYSA-N 405.505 2.351 0 40 HEAB COc1ccc2c3c1O[C@]14COC(=O)[C@@]5(C)C[C@@]6(C=C[C@@]51OC)[C@@H](C2)N(C)CC[C@@]364 100393877 PZKAYVANKZBCJJ-OXAARKQPSA-N 409.482 2.233 0 40 HEAB biogenic,in-vitro O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c1)[C@H]1C=C[C@H]2C1 100517916 JDKNTCHPCSEBHB-LXUKPJCLSA-N 400.434 2.310 0 40 HEAB CCN1CCN(c2ccc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2C)CC1 102120176 DTSDTHGDMBBZOI-BGYRXZFFSA-N 424.545 2.417 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cccc(Br)c1 102395567 IYVIROMRWMWTAX-OKILXGFUSA-N 423.263 2.106 0 40 HEAB CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(OCC(=O)N(C)C)cc1 223308211 BWEUAUZMDQAZTC-UHFFFAOYSA-N 406.460 2.131 0 40 HEAB CCN(Cc1ccc(C(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(OC)cc1 224464114 FUAJDCWHDFWQJO-UHFFFAOYSA-N 418.515 2.378 0 40 HEAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)CC1 225598106 CTAGZLQFFINUQT-UHFFFAOYSA-N 400.522 2.331 0 40 HEAB CC(C)C(=O)N1CCCC[C@@H]1c1nnc(C2CCN(C(=O)Cn3ccnc3)CC2)o1 257296600 RDMRSDGNBDJQQS-QGZVFWFLSA-N 414.510 2.382 0 40 HEAB CS(=O)(=O)CC(=O)N1CCC[C@@H](c2nc3ccc(-c4cccc(F)c4)cn3n2)C1 306126404 DUQLICDXXWDSHQ-MRXNPFEDSA-N 416.478 2.286 0 40 HEAB Cc1ccsc1CN1CCN2CCn3c(C(=O)NC4CCCC4)nnc3[C@@H]2C1 306144530 ZIAYZCVTSWQDAB-INIZCTEOSA-N 400.552 2.193 0 40 HEAB COC(=O)Cn1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)c2ccccc21 409107090 USGKEPNHYMFYSM-UXYFDLPDSA-N 402.428 2.412 0 40 HEAB COC1(c2nc(-c3cnccn3)no2)CCN([C@H](C)C(=O)Nc2ccccc2)CC1 583615946 UCCYQGOEOKAYOZ-OAHLLOKOSA-N 408.462 2.491 0 40 HEAB NC(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)c2cccc3cc[nH]c23)CCO1 585285536 ZIDRXADUEXLVPX-JOCHJYFZSA-N 411.433 2.473 0 40 HEAB C[C@@H](Oc1cccc(Br)c1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1 607803858 NQFBCTISZKMLMT-LLVKDONJSA-N 407.268 2.330 0 40 HEAB CN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cnco3)CCO2)C1=O 643557551 XSUYXJCGNHZMCP-JOCHJYFZSA-N 413.474 2.150 0 40 HEAB CN(C)c1ccc(CN2CCOc3ccccc3CCCOC[C@@H](O)[C@@H](O)CC2)o1 1615156196 LWYMZSQSHGRJCW-LEWJYISDSA-N 418.534 2.301 0 40 HEAB CCn1c(N2C[C@H]3CN(C(=O)c4ccc(=O)n(C(C)C)n4)C[C@@H]3C2)nc2ccccc21 1888917911 LRTLNCNTMZIGGG-IAGOWNOFSA-N 420.517 2.402 0 40 HEAB CS(=O)(=O)NCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 702142 KSNNDEIZYKVHAK-UHFFFAOYSA-N 401.879 2.321 0 40 HEAB COc1cccc(NC(=O)CSc2nnnn2-c2ccc(OC)cc2OC)c1 932176 LOWVNOYWUJYUHD-UHFFFAOYSA-N 401.448 2.419 0 40 HEAB COc1ccc(CNc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2C)cc1 1269326 FVXCLDCYCMZCIW-UHFFFAOYSA-N 405.458 2.401 0 40 HEAB CCCCNS(=O)(=O)c1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)cc1 2191248 BTSHAINNKYGJFT-UHFFFAOYSA-N 424.544 2.319 0 40 HEAB biogenic C[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)Nc1ccc2c(c1)CCC2 2664275 BTFVEOCLUPZEGQ-NSHDSACASA-N 402.501 2.486 0 40 HEAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)NC1CCCCC1 3393011 UCQQQYWFDZCUIC-UHFFFAOYSA-N 408.520 2.467 0 40 HEAB COc1ccc(S(=O)(=O)N(CCCO)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 4162036 QXYKTQHXNFPYRU-UHFFFAOYSA-N 416.499 2.418 0 40 HEAB COc1ccc(OC[C@@H](O)CNS(=O)(=O)c2ccc(Br)cc2)cc1 4613811 XZPDTYUNECNBKB-ZDUSSCGKSA-N 416.293 2.176 0 40 HEAB O=S(=O)(N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1cccs1)c1cccs1 4694411 JGUXBPYJTLTAIG-VXGBXAGGSA-N 406.576 2.378 0 40 HEAB O=S(=O)(O)c1cc(I)cc(I)c1 4769127 LGNYOZIKFOUEFE-UHFFFAOYSA-N 409.970 2.143 0 40 HEAB CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C=O 4808199 HCJKXXMOOMBBPY-IEJDVFFQSA-N 402.487 2.417 0 40 HEAB COc1ccccc1CCNS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2 4850732 FMTMJKIHEXJPOW-UHFFFAOYSA-N 400.500 2.442 0 40 HEAB CCOc1ccc(NC(=O)COC(=O)CSCC(=O)Nc2cc(C)on2)cc1 5037937 TXARXRMOWRCVJO-UHFFFAOYSA-N 407.448 2.235 0 40 HEAB CCn1c(CN2C(=O)c3ccccc3C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 5269107 YQYVAYPQSWPBQC-UHFFFAOYSA-N 412.471 2.103 0 40 HEAB COc1ccc(CC(=O)Nc2ccc(C)c(F)c2)cc1S(=O)(=O)N1CCOCC1 6839885 ULMKUCAZMRWEBO-UHFFFAOYSA-N 422.478 2.345 0 40 HEAB COCCNC(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CSc2ccccc2)nn1 8297635 QXDLEPQGMNBOSM-POAQFYNOSA-N 415.563 2.043 0 40 HEAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)Cc3ccccc3F)CC2)cc1 8707461 HKEAHUTZVVTGAA-UHFFFAOYSA-N 419.522 2.099 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)N3CCOCC3)CC2=O)cc1 9190166 LPPMAVLVQYKVER-INIZCTEOSA-N 423.469 2.159 0 40 HEAB CCOC(=O)[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1cc(OC)c(O)c(OC)c1 9262284 RVRWWWAYINNURJ-IRXDYDNUSA-N 411.414 2.480 0 40 HEAB O=C(CN1C(=O)N[C@@H](CCc2ccccc2)C1=O)Nc1ccc2c(c1)OCCCO2 9913556 MSZUZIWBMMPNOI-KRWDZBQOSA-N 409.442 2.340 0 40 HEAB CC(=O)Nc1cccc(S(=O)(=O)N2CCC(c3nn(C)c4ncccc34)CC2)c1 12219592 TVTGXVQGADYUKR-UHFFFAOYSA-N 413.503 2.495 0 40 HEAB O=C(Nc1ccncc1)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 12521427 PKZUOJXQDQYHKK-UHFFFAOYSA-N 409.427 2.304 0 40 HEAB Cc1cc(S(=O)(=O)N2CCN(C(=O)N3CCCC3)CC2)ccc1Br 14142076 PTMMQGKASQXBAY-UHFFFAOYSA-N 416.341 2.280 0 40 HEAB COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(OC)c2)cc(C(=O)OC)c1 14256916 MTCNVEOKJSQEJE-UHFFFAOYSA-N 409.416 2.078 0 40 HEAB CC(=O)N1CCc2cc(NC(=O)CN3C(=O)CC(c4ccccc4)CC3=O)ccc21 19019217 BIHAWTNTMJABGR-UHFFFAOYSA-N 405.454 2.467 0 40 HEAB COc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CCN(C)CC2)cc1OC 19589856 RHGHRSGGUPJPEK-IBGZPJMESA-N 414.535 2.137 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CCOC(=O)c3cccc(F)c3)CC2)cc1 19620095 BIRWSZFGAJEKIG-UHFFFAOYSA-N 406.479 2.297 0 40 HEAB CS(=O)(=O)N1CCC[C@@H](c2ccc(C(=O)N(Cc3ccccn3)C3CC3)cn2)C1 19705989 SHJUHXIPOTXSMA-QGZVFWFLSA-N 414.531 2.420 0 40 HEAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)N(C)CCC4)C2=O)cc1 19715310 HUGWWLHGNOGDCC-HSZRJFAPSA-N 422.485 2.483 0 40 HEAB Cn1cnc2ccc(NC(=O)[C@H]3CCN(S(=O)(=O)c4ccc(F)cc4)C3)cc21 19748040 GTXWMBIBZYELTR-ZDUSSCGKSA-N 402.451 2.362 0 40 HEAB Cc1nc([C@@H]2CCCN2C(=O)Cn2nc(C(F)(F)F)cc2C)ncc1C(=O)N(C)C 19756073 LENIHQZPFGRQMM-AWEZNQCLSA-N 424.427 2.374 0 40 HEAB CN1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 20528539 FVXMEERHTWRVQL-UHFFFAOYSA-N 421.950 2.305 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2ccccc2C)cc1 22229395 VAWBQPOTUKVPMB-UHFFFAOYSA-N 417.531 2.323 0 40 HEAB CCOc1ccc(NC(=O)Cc2c(C)nn(C)c2C)cc1S(=O)(=O)N1CCCC1 22384040 CUTOCBSPZGBLBI-UHFFFAOYSA-N 420.535 2.401 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)c1 24360695 IPFDARBASCKRDX-AWEZNQCLSA-N 400.460 2.436 0 40 HEAB C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(c2ncccn2)CC1 28645555 MBBDNYXEFGKARY-KRWDZBQOSA-N 403.486 2.026 0 40 HEAB C[C@@H](OC(=O)c1ccc(N2CCCS2(=O)=O)cc1)C(=O)N(C)c1ccccc1 32829030 VSJNBRJTAHFXSQ-OAHLLOKOSA-N 402.472 2.435 0 40 HEAB O=C(c1nc(N2CCOCC2)ncc1Cl)N1CCN(c2ccc(F)cc2)CC1 40123118 YGJFEEGPAZBDJH-UHFFFAOYSA-N 405.861 2.068 0 40 HEAB Cn1ncc2c(=O)n(CCC(=O)N3CCCC[C@H]3c3nc4ccccc4n3C)cnc21 40156271 LYMVTYKDUXCWBW-SFHVURJKSA-N 419.489 2.161 0 40 HEAB CCCN1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(C)cc3)NC(=O)N2)CC1 51318480 ZPGFYUBLBQRCQB-FQEVSTJZSA-N 400.523 2.194 0 40 HEAB COc1cc(NC(=O)CSc2nnc(Cn3nccc3C)o2)cc(OC)c1OC 51319179 PJUWADRIEKCKPR-UHFFFAOYSA-N 419.463 2.379 0 40 HEAB CC(C)NC(=O)C[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(Br)s1 72297626 JBJNGPWUGMCSDJ-UWVGGRQHSA-N 404.330 2.048 0 40 HEAB CCCc1cc(C(=O)N2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)no1 72338827 UOFAXVLRTZZQQK-SFHVURJKSA-N 404.492 2.209 0 40 HEAB CC(C)n1[nH]c(=O)c2c(-c3ccc(S(C)(=O)=O)cc3)c3sc(=O)[nH]c3nc21 72406343 SCIDQNISGBCHPH-UHFFFAOYSA-N 404.473 2.279 0 40 HEAB CN(C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1)[C@H]1CCC[C@@H]1S(C)(=O)=O 78879511 PGMCTRASRLTYTJ-HOTGVXAUSA-N 402.557 2.448 0 40 HEAB Cc1cccc([C@@H](C)CNC(=O)C(=O)Nc2cnn(CC(=O)NC3CCCC3)c2)c1 84210665 OQAGTKWEFJALIS-INIZCTEOSA-N 411.506 2.109 0 40 HEAB Cc1cc(NC(=O)[C@H](C)SCC(=O)NCC2CN(C(=O)OC(C)(C)C)C2)no1 95447499 VTCOBIAZTHBDKA-LBPRGKRZSA-N 412.512 2.026 0 40 HEAB CN(C)C(=O)[C@@H](c1ccccc1)N1CCN([C@@H](C(=O)N(C)C)c2ccccc2)CC1 95963765 HHIPJPORNXPWDN-FGZHOGPDSA-N 408.546 2.263 0 40 HEAB C[C@@H](CNCCS(=O)(=O)N1CCN(c2ccccn2)CC1)Cc1ccccc1 96013618 PKKLOEZGSQXPHV-LJQANCHMSA-N 402.564 2.002 0 40 HEAB CCN1C[C@@]2(CC1=O)CN(C(=O)Nc1cccc(OC)c1)CCN(C(=O)C(C)C)C2 96062578 WXIATVMXIWFSAO-JOCHJYFZSA-N 416.522 2.266 0 40 HEAB CCOC(=O)N1CCN(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)CC1 102400474 SCIHNAOHTRYIMQ-SNEKZUEESA-N 412.914 2.408 0 40 HEAB CCN(C(=O)[C@H](C)OC(=O)c1csc2c1CC[C@@H](C)C2)[C@@H]1CCS(=O)(=O)C1 104104388 QAEOZZIYDOGILO-HZSPNIEDSA-N 413.561 2.454 0 40 HEAB C[C@H]1Cc2cc(Br)cc3c(=O)c(C(=O)N4CCC(C(N)=O)CC4)cn1c23 223107071 DSIJFIGBAJGKRU-JTQLQIEISA-N 418.291 2.219 0 40 HEAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)N2CCN(c3ccccc3)CC2)s1 224304926 ZKSJPESDODWEES-UHFFFAOYSA-N 409.537 2.034 0 40 HEAB CSc1nnc(NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)s1 225202882 PSLNZKLBSGTKRR-SECBINFHSA-N 402.523 2.062 0 40 HEAB COc1ccc(-c2nnc3n(c2=O)CC[C@]32CCN(C(=O)Cc3cccs3)C2)cc1 306126263 DRANZVHWBCVXLA-QFIPXVFZSA-N 422.510 2.492 0 40 HEAB Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCO[C@]2(CCCC[C@@H]2N2CCCC2)C1 306128457 HAVWAOMBYRDTNU-MAUKXSAKSA-N 416.975 2.180 0 40 HEAB CC(C)OC(=O)c1cccc(NC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 408618733 FGMYUTUMXNWESG-WDYSCTGBSA-N 408.454 2.243 0 40 HEAB Cn1cc(C(=O)N2CCC[C@]3(CCN(Cc4ccncc4)C3=O)C2)c(C(F)F)n1 585100974 OVQSTVQZMAJWCZ-FQEVSTJZSA-N 403.433 2.408 0 40 HEAB Cc1cc(CN2C(=O)CC3(CCN(C(=O)c4ccncc4)CC3)n3nccc32)no1 1772596574 UXKJKFICIYQLBA-UHFFFAOYSA-N 406.446 2.143 0 40 HEAB COc1ccc(-c2coc3cc(OCC(=O)OCC(=O)O)c(OC)cc3c2=O)cc1 2060993764 PDJKCWLYRQJQHP-UHFFFAOYSA-N 414.366 2.484 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccccc2)cc1 3423063 RFWBUHNTPXXNTD-UHFFFAOYSA-N 403.504 2.476 0 40 HEAB CCOc1ccc(C(=O)NCC(=O)O[C@H](C)C(=O)NCc2ccco2)cc1OCC 4144472 WDXARHDFWFVXBL-CQSZACIVSA-N 418.446 2.055 0 40 HEAB CCCCN1N=C(c2ccc(Cl)cc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C 5148102 QXPDLWPUKGEPOB-UHFFFAOYSA-N 400.870 2.112 0 40 HEAB C[C@@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(F)c(F)c1F 5654068 XLDLCPOFXUMTEP-SECBINFHSA-N 406.316 2.270 0 40 HEAB COc1ccc(CNC(=O)COC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1 6579698 QNFIJJDSFXRNPK-FQEVSTJZSA-N 416.449 2.448 0 40 HEAB CCOC(=O)c1c(NC(=O)C(=O)NCc2cccnc2)sc2c1CC(C)(C)OC2 6672773 QRDKQIIPLGEKJA-UHFFFAOYSA-N 417.487 2.426 0 40 HEAB O=C(NCc1ccncc1)NCc1cccc(CNC(=O)NCc2ccncc2)c1 6831284 KSCKFNAHKLNTGT-UHFFFAOYSA-N 404.474 2.475 0 40 HEAB O=C(Cn1nnc(-c2ccccc2Cl)n1)N1CCN(c2ccccc2F)CC1 7354873 HCEBTHUSTYNBJC-UHFFFAOYSA-N 400.845 2.481 0 40 HEAB O=C(NCCc1ccc(F)cc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 7813958 OCTMRIXSRMQCNZ-UHFFFAOYSA-N 415.490 2.346 0 40 HEAB O=C(NCCCn1cnc2ccccc21)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 8136448 LEBNPUVYXVMJLP-INIZCTEOSA-N 420.469 2.367 0 40 HEAB O=C(Nc1cccc(O)c1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccccn2)nn1 8254330 QVFYBKSOGAHNBZ-SUMDDJOVSA-N 404.474 2.395 0 40 HEAB biogenic,in-vitro CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 9119535 GKWWWHFKSVTORZ-UHFFFAOYSA-N 422.528 2.268 0 40 HEAB Cc1c(CC(=O)N[C@H]2CCS(=O)(=O)C2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 9135066 RHEAPXFXULFDIC-AWEZNQCLSA-N 419.499 2.051 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2ccc(F)cc2N)NC(=O)N[C@H]1c1cccs1 10919024 ZDQYUIQMLJYYMK-INIZCTEOSA-N 419.434 2.498 0 40 HEAB O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)C1 11002221 OLOLNZDHDFGCML-YTQUADARSA-N 411.502 2.429 0 40 HEAB Cc1cc(C)n(-c2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2C(C)C)n1 12231519 PYDYKKUUGSSAIL-UHFFFAOYSA-N 410.453 2.468 0 40 HEAB CCOC(=O)c1oc2ccccc2c1Cn1cc(S(=O)(=O)N(C)C)ccc1=O 12863936 MSUHOQIGMFGZTL-UHFFFAOYSA-N 404.444 2.070 0 40 HEAB O=C(NC1CC1)c1cccc(NC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)c1 12928682 AXDWLKPNIRMTRK-UHFFFAOYSA-N 418.453 2.467 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1)NC1CCCCCC1 12999481 ARXNIBSNJRUKNU-UHFFFAOYSA-N 413.971 2.485 0 40 HEAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(C(F)(F)F)nc1O 13006989 XGHHZHMDCLQDKE-UHFFFAOYSA-N 422.363 2.331 0 40 HEAB C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NCCc1ccc(-n2cccn2)cc1 14227411 LJWMERNADWZSKM-OAHLLOKOSA-N 416.478 2.037 0 40 HEAB COC(=O)c1ccc(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)cc1 16849598 CWNZNYAEHYUCKK-UHFFFAOYSA-N 409.446 2.239 0 40 HEAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21)Nc1ccccc1 17190646 FQGLKZGJJLFZPF-UHFFFAOYSA-N 404.401 2.384 0 40 HEAB COc1ccc(C)cc1CC(=O)N1CCc2nc(N)c(C(=O)N3CCCC3)cc2C1 19701170 DVPGJXVKGLLAGD-UHFFFAOYSA-N 408.502 2.344 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)Cc2nc([C@@H]3CCCNC3)cc(N(C)C)n2)cc1C 19710041 HYRNXVSXDRFJJD-QGZVFWFLSA-N 417.579 2.447 0 40 HEAB CC(C)Oc1ccc(CN2CCC3(CC2)NC(=O)N(C)C3=O)cc1Cn1cccn1 19715778 MCJJDUZXLCYCSP-UHFFFAOYSA-N 411.506 2.235 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1 20061491 YLZXISVWAOBCIK-UHFFFAOYSA-N 423.535 2.084 0 40 HEAB CCOc1ccccc1CNC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC 20451244 LGMCEANEXGTIIW-UHFFFAOYSA-N 420.487 2.287 0 40 HEAB O=C(NCc1ccccc1Cl)C(=O)NC[C@@H](c1cccs1)N1CCOCC1 23106838 FSSNYHNIFOVPKT-INIZCTEOSA-N 407.923 2.207 0 40 HEAB COc1cccc([C@H](c2sc3nc(C)nn3c2O)N2CCC(C(N)=O)CC2)c1 23157850 FAJSITFMRJGSMV-OAHLLOKOSA-N 401.492 2.100 0 40 HEAB O=C([C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(Cc2ccccc2)CC1 23804814 DTFIRYQAMPVHER-IBGZPJMESA-N 421.497 2.155 0 40 HEAB Cc1cc(F)ccc1S(=O)(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 24754112 YRAOKMRSHCUEBI-UHFFFAOYSA-N 418.537 2.327 0 40 HEAB O=C(NCCc1nnc2ccccn12)c1ccccc1SCC(=O)N1CCCC1 26303687 YMFCLWCZEOBFBZ-UHFFFAOYSA-N 409.515 2.416 0 40 HEAB CCc1sc(C(=O)NCC(=O)Nc2cc(S(=O)(=O)CC)ccc2O)cc1C 32753151 YIZBSBCGCNRSFY-UHFFFAOYSA-N 410.517 2.487 0 40 HEAB CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N2CCc3ccccc3C2)cc1 36593455 JYSWZUGHPNGASC-NHCUHLMSSA-N 419.568 2.247 0 40 HEAB O=C(CCN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O)N[C@@H]1C=CS(=O)(=O)C1 36594781 GHCMOMYPQOKBBV-KXPJREEDSA-N 418.496 2.096 0 40 HEAB CN(c1cccc(NC(=O)c2cccc(CN3CCOCC3)c2)c1)S(C)(=O)=O 38756559 XTJSMLFNEQBLIM-UHFFFAOYSA-N 403.504 2.167 0 40 HEAB COC(=O)c1cn(Cc2ccccc2Cl)nc1S(=O)(=O)N1CCSCC1 49402227 LWQLEEBWCOWZFP-UHFFFAOYSA-N 415.924 2.109 0 40 HEAB COC(=O)CN1C(=O)C(C)(C)c2cc(NS(=O)(=O)c3ccc(OC)cc3)ccc21 96182196 JCLOSBVCYRKYMI-UHFFFAOYSA-N 418.471 2.293 0 40 HEAB Cc1cc(O)n2nc([C@@H]3CCCN(C(=O)CCN4Cc5ccccc5C4=O)C3)cc2n1 100138047 QXRUFDNORMIXQA-QGZVFWFLSA-N 419.485 2.495 0 40 HEAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 222667573 RGKUZALAEKGYAT-AWEZNQCLSA-N 420.487 2.110 0 40 HEAB CCOc1ccc(CNS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1 224887377 QKMBKXHWOXKTFY-UHFFFAOYSA-N 418.471 2.226 0 40 HEAB Cn1nc2cc(Br)ccc2c1C(=O)NCCCc1cnc2ncnn2c1 225643871 QHNDYAYQEJQZRY-UHFFFAOYSA-N 414.267 2.136 0 40 HEAB COC1(CNC(=O)C(=O)Nc2ccc(C)c(N3CCCC3=O)c2)Cc2ccccc2C1 225722546 AHNFYROZPOUZCS-UHFFFAOYSA-N 421.497 2.361 0 40 HEAB COc1ccccc1[C@H]1CN(C(=O)OC(C)(C)C)CCN1CC(=O)N1CCOCC1 257292003 QJOSXLCKRPSUJK-GOSISDBHSA-N 419.522 2.148 0 40 HEAB O=C(c1c(-n2cnnn2)sc2c1CCC2)N1CCN(CCOc2ccccc2)CC1 524733722 KADSSBFZLYSCJS-UHFFFAOYSA-N 424.530 2.049 0 40 HEAB CN(C)CCN1C[C@H](c2ccccc2)[C@@]2(CN(C(=O)c3ccsc3)CCO2)C1=O 585107277 SDZNIGIXIUDJQT-KNQAVFIVSA-N 413.543 2.147 0 40 HEAB O=S(=O)(c1ccccc1)N1CCOCCOc2ccccc2OCCOCC1 616580941 FVNWZECAYWSUFR-UHFFFAOYSA-N 407.488 2.182 0 40 HEAB COc1ccc(Br)cc1C[C@@H](CO)CNc1nc(N)nc(Cl)c1N 1163305939 PHACSPNYBXXBNC-MRVPVSSYSA-N 416.707 2.329 0 40 HEAB C[C@@H]1Oc2ccccc2C=C1/C=c1/sc2nc(=O)c(Cc3ccccc3)nn2c1=O 1020396 RCTSFUITVXNDFQ-ZXOFLVKFSA-N 415.474 2.466 0 40 HEAB CC(C)(C)C(=O)c1sc2c(c1N)c(=O)[nH]c(=O)n2Cc1ccc2c(c1)OCO2 2659304 YUKJYUAADDDFAM-UHFFFAOYSA-N 401.444 2.339 0 40 HEAB C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O 3462807 NBQDTLQFRAMAMQ-HXUWFJFHSA-N 415.833 2.152 0 40 HEAB COCCCn1c(C)c(C)n2c3c(=O)n(Cc4cc(C)ccc4C)c(=O)n(C)c3nc12 4386532 CZTIIOGNSJEQPB-UHFFFAOYSA-N 423.517 2.468 0 40 HEAB CCn1nc(C(=O)OCC(=O)Nc2ccc(OC)cc2OC)c2ccccc2c1=O 4525254 RTKZXQUDZSETJM-UHFFFAOYSA-N 411.414 2.229 0 40 HEAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)NC3CCCC3)n2C)cc1 4735970 MHEOSBJIZKEFKK-ZDUSSCGKSA-N 417.535 2.466 0 40 HEAB CCOC(=O)C1=C(CSc2nnc(N)s2)NC(=O)N[C@H]1c1ccccc1C 5018316 UARQMGHJFNLXFI-ZDUSSCGKSA-N 405.505 2.392 0 40 HEAB COc1cc(-c2ccc(=O)n(CC(=O)NCc3ccccc3)n2)cc(OC)c1OC 5409364 IHLWGDWPVBIALS-UHFFFAOYSA-N 409.442 2.253 0 40 HEAB COCCCNC(=O)Cn1c2ccc(OC)cc2c2nc3n(c(=O)c21)CCCS3 5451928 NWGDHOFUYAMZFT-UHFFFAOYSA-N 416.503 2.008 0 40 HEAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2ccccc2O)ccc1Cl 5753921 MDHCEPKTSRADAD-UHFFFAOYSA-N 412.851 2.091 0 40 HEAB CCOc1ccc2nc(SCC(=O)N3CC(=O)NC(=O)C34CCCCC4)[nH]c2c1 8458220 VFKAYSFWYIJITH-UHFFFAOYSA-N 416.503 2.242 0 40 HEAB CCN1C(=O)C(=O)N(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)C1=O 8942443 YYTXUODWDCUSFG-GFCCVEGCSA-N 416.484 2.298 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NC[C@H]2CC(=O)N(Cc3ccc(F)cc3)C2)c1 9038351 LZJWAYMKCJYNFE-OAHLLOKOSA-N 422.478 2.170 0 40 HEAB COc1ccccc1N1CCn2c1nc1c2c(=O)n(Cc2ccc(F)cc2)c(=O)n1C 9123964 RMKCSVPBQBLXBY-UHFFFAOYSA-N 421.432 2.244 0 40 HEAB O=C(CCN1C(=O)S/C(=C/c2ccco2)C1=O)N[C@@H](CO)Cc1ccccc1 9429740 REJFSCVELCYEAF-YHZJOHHESA-N 400.456 2.426 0 40 HEAB NS(=O)(=O)c1cccc(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c1 9544301 YFXZDHZOGUEHAI-UHFFFAOYSA-N 420.450 2.285 0 40 HEAB O=C(NCCC1=CCCCC1)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 12030076 AZTCFZDCXOEWAM-GOSISDBHSA-N 411.545 2.268 0 40 HEAB O=C(C[C@@H]1CCS(=O)(=O)C1)N1Cc2cc(Cl)ccc2OC2(CCOCC2)C1 12122038 HCBIXSKOXKPUGT-AWEZNQCLSA-N 413.923 2.435 0 40 HEAB CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)Cc1nonc1C 12141851 APEIZMKJMIOONT-CYBMUJFWSA-N 403.389 2.017 0 40 HEAB COc1ccc(CCNC(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1 12425598 WDJSDZVKZREHOR-SFHVURJKSA-N 414.483 2.400 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)N[C@H](c2ccccc2OC)c2nccn2C)cc1 12551749 RTWKFSBHOLVWAT-GOSISDBHSA-N 415.471 2.283 0 40 HEAB Cc1ccc(OCCNC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1 12751945 ZZGITGBCIWFLKD-UHFFFAOYSA-N 417.531 2.398 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)c1C 12772220 VVYMSEHCNXPQDZ-KRWDZBQOSA-N 403.454 2.361 0 40 HEAB CCN(CC)C(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1 13061512 GMSDEZGLVCYQDY-UHFFFAOYSA-N 412.490 2.158 0 40 HEAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc2nsnc12 19080174 RPTMXBGRRKTNHL-HNNXBMFYSA-N 416.484 2.235 0 40 HEAB CCN1CC[C@]2(CCC1=O)C[C@@H](NC(=O)CCCn1cncn1)c1ccccc1O2 19527074 COUUPZGLGKUFFW-XMSQKQJNSA-N 411.506 2.470 0 40 HEAB Cc1ccc([C@H](CNC(=O)c2cnc3c(C)cccn3c2=O)N2CCOCC2)cc1 19714660 VPSWHVYJKBNMRM-FQEVSTJZSA-N 406.486 2.115 0 40 HEAB COc1ccc(-c2cc(C(=O)NCc3ccccc3)n[nH]2)cc1S(=O)(=O)N(C)C 21806319 WRYRUZGWZTYAFP-UHFFFAOYSA-N 414.487 2.266 0 40 HEAB COc1ccccc1N(CC(=O)N[C@H](C)COc1ccccc1C)S(C)(=O)=O 22362666 VYMJWRRUJUSDLZ-MRXNPFEDSA-N 406.504 2.353 0 40 HEAB O=C(NCc1ccccc1Cl)C(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1 23107352 AQWZYQBFHSSPPU-LJQANCHMSA-N 419.884 2.285 0 40 HEAB O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1cn(Cc2ccccc2)nn1 25143103 YKFWFQXVYAIQNA-QGZVFWFLSA-N 405.458 2.488 0 40 HEAB Cc1cc(N2CCN(C(=O)[C@H]3CS[C@]4(C)CCC(=O)N34)CC2)nc(C(C)C)n1 26556824 XWEZDCCHZIGQII-FOIQADDNSA-N 403.552 2.011 0 40 HEAB Cc1noc([C@H](C)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)n1 27772225 XUHIDCWSAFEXJL-NSHDSACASA-N 404.414 2.464 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)Cc1csc(NS(C)(=O)=O)n1 32903483 KHXYINNQEAUWIH-UHFFFAOYSA-N 419.532 2.176 0 40 HEAB CN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(Cl)s1 36617628 ONQQKCRXCAFNLX-UHFFFAOYSA-N 402.881 2.432 0 40 HEAB CN(C(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1)[C@@H]1CCS(=O)(=O)C1 40074018 SQHWDWZEVWQSDS-CABCVRRESA-N 419.330 2.244 0 40 HEAB O=C(CSc1nnc2c(=O)n(-c3ccccc3)ccn12)Nc1ccc2c(c1)OCO2 64593476 ONFDSBAJXZEYLD-UHFFFAOYSA-N 421.438 2.340 0 40 HEAB CCN(CC)C(=O)Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O 67208219 COMFDOWWHOIJBX-UHFFFAOYSA-N 404.268 2.189 0 40 HEAB COc1ccc(CN2CCc3c(O)nc(N4C[C@H](C)O[C@H](C)C4)nc3C2)cc1OC 72347245 HNWYZLRSMBNKMP-GASCZTMLSA-N 414.506 2.371 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3nc(Cl)ccc3F)CC2)cc1 95442140 LMDYXZWCICDRLU-UHFFFAOYSA-N 413.858 2.029 0 40 HEAB Cn1cc(-c2nc([C@@H]3COCCN3C(=O)c3cc(-c4ccccc4)[nH]n3)no2)cn1 96001805 CFFFESQIJVELPF-KRWDZBQOSA-N 405.418 2.074 0 40 HEAB C[C@H]1CCCN1C(=O)c1ncn2c1CN(CC1CC1)S(=O)(=O)c1ccccc1-2 96147426 JNSPSNKGQUYRQX-AWEZNQCLSA-N 400.504 2.411 0 40 HEAB COc1ccc(CN2C(=O)N[C@@H](CCC(=O)Nc3cccc(NC(C)=O)c3)C2=O)cc1 96223450 GABYFMMNJCYYGD-IBGZPJMESA-N 424.457 2.493 0 40 HEAB CC(C)OC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 101003180 BGCYXUCMXXMRBQ-SCNSOLTMSA-N 408.454 2.243 0 40 HEAB CN(C)[C@H](CNc1c(N2CCN(c3ccc(F)cc3)CC2)c(=O)c1=O)c1ccccc1 101697240 WSXIOVPBQBNBSZ-HXUWFJFHSA-N 422.504 2.463 0 40 HEAB CCOC(=O)COc1ccc(NC(=O)C2(NS(=O)(=O)c3cccs3)CC2)cc1 225930259 BYQDEMNKWQXKJA-UHFFFAOYSA-N 424.500 2.140 0 40 HEAB Cc1c(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)CC2)cnn1C 248071994 XUPRBKLOWCBTQM-QXRTWZOPSA-N 408.568 2.070 0 40 HEAB CCS(=O)(=O)N1CCC[C@H](C(=O)N[C@@H]2CC(C)(C)Oc3cc(OC)ccc32)C1 260513035 ZJIDLGHYJHXMHN-WMLDXEAASA-N 410.536 2.475 0 40 HEAB CC(C)n1cc(CN2C[C@H]3Cc4nnc(C(=O)NCc5ccccc5)n4C[C@@H]3C2)cn1 306127276 FTYWOYQVZZJNBH-UXHICEINSA-N 419.533 2.290 0 40 HEAB COCCN1CC[C@]2(CN(Cc3nccs3)C[C@@H]2c2cn(C(C)C)cn2)C1=O 306128329 GXJPQWJAFYEERE-OXQOHEQNSA-N 403.552 2.385 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCc2ccc(OC)cc2)cc1 408620225 IWNRBESHMLSQJQ-UHFFFAOYSA-N 406.504 2.421 0 40 HEAB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)O)c(OC)c2)C1=O 409135873 QXAGUSOEMBSNOM-KPKJPENVSA-N 401.824 2.495 0 40 HEAB Cc1onc(-c2ccc(C(F)(F)F)cc2)c1C(=O)N1CCn2nnc(CO)c2C1 563756338 XYBRVPRJWADQRI-UHFFFAOYSA-N 407.352 2.409 0 40 HEAB NC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)Sc1nnc(O)n1C[C@H]1CCCO1 574672069 VGBRVBUNZDFZHS-OLZOCXBDSA-N 416.425 2.370 0 40 HEAB O=C(CCn1ccnc1)Nc1cccc(C(=O)N[C@H]2CCN(C(=O)C3CCCC3)C2)c1 675586979 NSMCLYUZFMFAOK-FQEVSTJZSA-N 423.517 2.433 0 40 HEAB Cc1nc2ccccc2n1CC(=O)N1C[C@@H]2OCC(=O)N(CCc3ccccc3)[C@H]2C1 1848353359 IZEIHZWWMCDUKI-VXKWHMMOSA-N 418.497 2.026 0 40 HEAB CCCc1nc2ccccc2n1CC(=O)N(C)C[C@@]1(O)CCCN(c2cnccn2)C1 2037880212 RSWDHKVROOIJAK-QHCPKHFHSA-N 422.533 2.269 0 40 HEAB O=C(CSCC(=O)OCn1nnc2ccccc2c1=O)Nc1ccc(Cl)cc1 3383840 JCKHCANZNYXGFE-UHFFFAOYSA-N 418.862 2.318 0 40 HEAB CC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1ccc2c(c1)OCO2 4148412 LYCAWABTZCRWSR-QGZVFWFLSA-N 401.444 2.484 0 40 HEAB COC(=O)c1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(C)cc3)c2=O)cc1 4165826 AURHSQZQNMPPBS-UHFFFAOYSA-N 417.425 2.316 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)cc1 4303791 NMMJQMRQMYERHR-INJPQVFBSA-N 421.446 2.198 0 40 HEAB CCOC(=O)C1=C(COC(=O)CCc2nc3ccccc3s2)NC(=O)N[C@@H]1C 6085997 CMAWYFZFSBTBPJ-LLVKDONJSA-N 403.460 2.291 0 40 HEAB COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(OC)c1 9096299 WYXJUDYEPRXLSG-UHFFFAOYSA-N 408.476 2.271 0 40 HEAB COc1cccc(N[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 9339034 QVFOXLQZTMKWNW-HNNXBMFYSA-N 419.503 2.155 0 40 HEAB Cc1c(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(F)c(Cl)c3)=C2)cnn1C 12155083 PDYBDEZAGDHIND-UHFFFAOYSA-N 411.846 2.023 0 40 HEAB COc1ccc(CC(=O)N2CCC(n3nnc4ccccc4c3=O)CC2)cc1OC 12183899 CONFPLLFSTXPEL-UHFFFAOYSA-N 408.458 2.215 0 40 HEAB O=C(Cn1ncc(=O)c2ccccc21)Nc1ccc2nc(N3CCOCC3)sc2c1 13126722 BVHXGJXUDOJRHA-UHFFFAOYSA-N 421.482 2.482 0 40 HEAB Cc1nn(Cc2ccc(Br)cc2)c(C)c1S(=O)(=O)N1CCOCC1 15573565 FHTSAOFTMCGWKX-UHFFFAOYSA-N 414.325 2.332 0 40 HEAB O=C(CCn1cnnn1)N1CCO[C@H](c2ccc(Cc3ccccc3Cl)cn2)C1 19692391 PGJFWWJGGFOHHG-IBGZPJMESA-N 412.881 2.303 0 40 HEAB CC(=O)Nc1c(O)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O 20309901 UOBHVIOLKLNJII-UHFFFAOYSA-N 402.354 2.184 0 40 HEAB Cc1ccc(C)c(C(=O)C[C@]2(O)C(=O)N(CN3CCN(C)CC3)c3ccccc32)c1 20414371 HQYSUBLBSSJUGC-XMMPIXPASA-N 407.514 2.316 0 40 HEAB O=C(O)C[C@H](CNC(=O)CCn1nnc2ccccc2c1=O)c1ccc(Cl)cc1 20426247 NWAPRBKODBKJPW-CQSZACIVSA-N 414.849 2.210 0 40 HEAB CC1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N3CCN(CCO)CC3)cc1O2 20647141 PEIUWWFQRPNYJB-UHFFFAOYSA-N 416.518 2.116 0 40 HEAB COc1ccc(OC)c(N2C[C@@H](C(=O)Nc3ccc(Cn4cncn4)cc3)CC2=O)c1 20723856 AVTHWHZSDSTJEY-INIZCTEOSA-N 421.457 2.335 0 40 HEAB CC1(C)CC(=O)c2c(O)cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2O1 20763329 BQFWHEBDCDOCTN-HNNXBMFYSA-N 413.426 2.327 0 40 HEAB biogenic Cc1ccc(C)c(OC[C@H](O)CN2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)c1 22912882 PKLWQKPETPHPAW-LJQANCHMSA-N 422.529 2.097 0 40 HEAB CN(C)[C@H](CNC(=O)CCNS(=O)(=O)c1cccc(Cl)c1)c1cccs1 27678424 CXHGVTILQASUAT-OAHLLOKOSA-N 415.968 2.489 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1 28209559 WZLDIZIGADNEHY-SFHVURJKSA-N 415.471 2.272 0 40 HEAB Cc1ccc(C2=NC3(CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)NC2=O)cc1 35445286 QAIMHZMPNSHANF-UHFFFAOYSA-N 419.453 2.373 0 40 HEAB COc1cc2c(cc1OC)CN(CCNS(=O)(=O)c1ccc(F)cc1C)CC2 40149888 ACHLCCNSOPHHLR-UHFFFAOYSA-N 408.495 2.488 0 40 HEAB Cc1c[nH]c(=O)n1-c1ccc(C(=O)O[C@H](C)C(=O)NC(=O)NC2CCCCC2)cc1 40158631 QNHUKPQCYZFXOA-CQSZACIVSA-N 414.462 2.178 0 40 HEAB COc1ccc(CN2CC(=O)N(c3ccc(C)c(C)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 55387407 NYJSPHIZLQDIPA-LEWJYISDSA-N 414.527 2.326 0 40 HEAB CCc1ccc(OC)c(S(=O)(=O)NCCN2CCN(c3ccccc3F)CC2)c1 56997706 PDNYODZIEKDXMI-UHFFFAOYSA-N 421.538 2.497 0 40 HEAB CC(C)CCn1c(=O)c2ccccc2n(CC(=O)NCc2ccc3c(c2)OCO3)c1=O 57526111 VRLZCUYZALNLFF-UHFFFAOYSA-N 423.469 2.254 0 40 HEAB CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)N1CCN(C)CC1 69131510 WDVPPSPIJXSLGC-OAHLLOKOSA-N 414.369 2.075 0 40 HEAB O=C(c1ccccc1)C1CCN(C(=O)NC[C@H]([C@H]2CCOC2)N2CCOCC2)CC1 69950144 CYMCRIKGZFPMHE-LEWJYISDSA-N 415.534 2.028 0 40 HEAB COCC(=O)N1CCCCC[C@@H]1C1CCN(Cc2nnnn2-c2ccccc2)CC1 71890531 LTXRTLMOXFTYKZ-HXUWFJFHSA-N 412.538 2.292 0 40 HEAB CN(Cc1ccc[nH]1)C(=O)c1cc(S(=O)(=O)NC2CC2)ccc1Br 89360991 LODSNZHHPCNQCJ-UHFFFAOYSA-N 412.309 2.490 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cn1 95455464 RAEGTFNQAARSQM-MRXNPFEDSA-N 404.444 2.165 0 40 HEAB COc1ccc(CNC(=O)N2CC[C@@H](S(=O)(=O)c3ccccc3)C2)cc1OC 96025426 LOCXOVPMMHCBOG-QGZVFWFLSA-N 404.488 2.462 0 40 HEAB COC(=O)c1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@]2(CC(=O)O)C(=O)O)cc1 96318845 BBTWIFZLZWDNID-DIFFPNOSSA-N 409.441 2.006 0 40 HEAB CN([C@@H](C(=O)Nc1ccccc1C(=O)N1CCCC1)c1ccccc1)S(C)(=O)=O 224260538 NVEVCAGMPHHYND-LJQANCHMSA-N 415.515 2.494 0 40 HEAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc2c(c1)OCCO2 225400910 JRKMZYDTBXWGMK-UHFFFAOYSA-N 406.460 2.405 0 40 HEAB COc1ccc(Cl)cc1C(=O)N1CCN(C(=O)c2cnn3c2CCCC3)CC1 225605994 LPHKQRJGIKLWPR-UHFFFAOYSA-N 402.882 2.480 0 40 HEAB O=C(CNC(=O)OCc1ccccc1)NC1CCN(c2ncnc3c2CCCC3)CC1 225736281 VDZJKQZVVHTXMI-UHFFFAOYSA-N 423.517 2.367 0 40 HEAB CCSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)s1 225865431 ILUJYCNGQFUTOI-UHFFFAOYSA-N 419.529 2.041 0 40 HEAB Cc1csc([C@H](Cc2ccsc2)NC(=O)[C@H]2[C@@H]3C(=O)N(C)C[C@@]34C=C[C@H]2O4)n1 247979446 WNSLDIUUAPVIIK-BUZFHVMYSA-N 415.540 2.325 0 40 HEAB CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCCN1CCCC1 257208130 BKWUUQXULINEPM-QHCPKHFHSA-N 411.550 2.296 0 40 HEAB Cc1cc(C)n(C)c(=O)c1C(=O)NCc1cccc([C@@H]2NC(=O)N[C@H]3OCCC[C@H]32)c1 257215245 CPGVFUWJXDXEJY-CUWPLCDZSA-N 424.501 2.039 0 40 HEAB CC(=O)N[C@H]1CC[C@](CNC(=O)CCCn2ccnc2)(c2ccccc2)CC[C@@H]1O 257227905 FRMZOBCDJTXHTH-FUDKSRODSA-N 412.534 2.157 0 40 HEAB NC(=O)C[C@H]1CN(C(=O)Cn2ccc(C(F)(F)F)n2)CC[C@@H]1Oc1ccccc1 257257690 KQSOBPPFUCOWFA-ZFWWWQNUSA-N 410.396 2.073 0 40 HEAB O=C(c1cc(O)nc2ccccc12)N1CCC(n2c(O)nc3ncccc3c2=O)CC1 390831025 PDISJYFVSPSUNG-UHFFFAOYSA-N 417.425 2.228 0 40 HEAB CCN(CC)CCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)cc1 575425593 TYYBGEYNCHYUPP-INIZCTEOSA-N 423.000 2.250 0 40 HEAB Cc1ccc(CNC[C@@]2(O)CCN(C(=O)Cc3ccc(Cl)cc3)C[C@@H]2O)cc1 585283207 DDRQYXIHPKSLLG-UNMCSNQZSA-N 402.922 2.305 0 40 HEAB COc1cc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)ncn1 1525364546 LKGJLLTUAGLCFW-UHFFFAOYSA-N 419.488 2.132 0 40 HEAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)NC2COC2)C12CCN(CC1CC1)CC2 1549166930 KOJQIGYHGQTCRT-OAQYLSRUSA-N 411.546 2.394 0 40 HEAB O=C(NCCn1cccn1)[C@@H]1CN(CC2CCOCC2)[C@H]2c3ccccc3OC[C@@H]12 1772595554 FOGUNZYHNCFFSB-URVUXULASA-N 410.518 2.108 0 40 HEAB CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 1769055 MULICLCRGFYQJF-OYVZHCQPSA-N 406.519 2.432 0 40 HEAB COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCO)CC(=O)N32)c1 2157375 JDJSWMKLKZDKIR-NZQKXSOJSA-N 419.481 2.244 0 40 HEAB biogenic CCN(CC(=O)NC(C)(C)C)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O 2616023 IKSUVNIQAFKKCC-UHFFFAOYSA-N 403.504 2.112 0 40 HEAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(C)c(=O)n3N)n2)cc1C 2663197 TVKAUTDWIQOCEP-UHFFFAOYSA-N 402.505 2.132 0 40 HEAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(I)cc2)CC1 3669728 SFFPYJGBDBRBMB-UHFFFAOYSA-N 423.272 2.255 0 40 HEAB O=C(COCC(=O)N1CCc2ccccc2C1)N1CCN(c2ccc(F)cc2)CC1 4682680 NOKBMHHYQJGSCL-UHFFFAOYSA-N 411.477 2.076 0 40 HEAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1 5024830 YELLXRRBVLGLOM-FUMNGEBKSA-N 401.422 2.292 0 40 HEAB CN(C)S(=O)(=O)c1cc(NC(=O)CN(CCO)c2ccccc2)ccc1Cl 5693996 QLDKZPOBTLDLEK-UHFFFAOYSA-N 411.911 2.028 0 40 HEAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)NC1CCCCC1 6461497 MSFQQYUDGKWXNJ-HNNXBMFYSA-N 408.520 2.465 0 40 HEAB Cc1c(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c(=O)n(-c2ccccc2)n1C 7052124 ANRLHXCLIQZBPA-UHFFFAOYSA-N 415.471 2.447 0 40 HEAB COc1cc(C(=O)NCCn2nc(-c3cccs3)ccc2=O)cc(OC)c1OC 8954773 GDEPCTCTALFSHL-UHFFFAOYSA-N 415.471 2.428 0 40 HEAB Cc1cc(C(=O)CCC(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c(C)s1 9987728 ONCJPZDBFAXCFQ-UHFFFAOYSA-N 424.500 2.157 0 40 HEAB Cc1cc(Cl)ccc1N(CC(=O)NCCCN1CCCCC1)S(C)(=O)=O 10278027 NAQBJAOTZUEWRF-UHFFFAOYSA-N 401.960 2.407 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCc3cc(OC)ccc32)cc1 10852915 YKZIMBSKUGRVFW-UHFFFAOYSA-N 404.488 2.304 0 40 HEAB CNC(=O)c1ccc(CN(C2CC2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 12747192 LUTISGMQUMUMSU-UHFFFAOYSA-N 402.472 2.171 0 40 HEAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CN1CCC[C@@H](CO)C1 12915129 LBFZCIIRBHYYGC-GFCCVEGCSA-N 421.847 2.460 0 40 HEAB Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCCc2ccccc2)cc1 13371378 LDOAYMTVFWMISU-PMACEKPBSA-N 407.557 2.157 0 40 HEAB CN1CCN(S(=O)(=O)c2ccc(-c3nnc(S)n3-c3ccccc3)cc2)CC1 13534634 KUBKKEVVQVYLER-UHFFFAOYSA-N 415.544 2.159 0 40 HEAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2c(C)nc3ncnn3c2O)CC1 13721200 REOIEJBTOXUKFL-UHFFFAOYSA-N 414.897 2.382 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ccccc3O)CC2)cc1 14242069 FKEORVZKGOUBPZ-UHFFFAOYSA-N 418.515 2.257 0 40 HEAB C[C@@H]1CCC[C@@H](C)N1C(=O)C1=CC(c2ccc3c(c2)OCO3)=NS(=O)(=O)N1C 15673535 RRNWLBIOIBFMRJ-CHWSQXEVSA-N 405.476 2.068 0 40 HEAB CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1 15980583 FLHQEZCDILFQJZ-UHFFFAOYSA-N 424.453 2.471 0 40 HEAB Cc1cc(C)n2ncc(CN3CC=CC[C@@]4(C(=O)N5CCN(C)CC5)CCC[C@@H]34)c2n1 19116582 JGWRIBNLBVEJIZ-ZJSXRUAMSA-N 422.577 2.421 0 40 HEAB CC(=O)N1CCc2c(nc([C@H]3CCCN3C(=O)[C@H](C)Oc3ccc(C)cc3)[nH]c2=O)C1 19210872 MMOXUEXSYGXIQB-MGPUTAFESA-N 424.501 2.114 0 40 HEAB NC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CN(C(=O)c2ccccn2)CCO1 19400202 AOEGCRACTUSNIO-HSZRJFAPSA-N 402.454 2.083 0 40 HEAB C[C@H]1CN2C[C@H](O)C[C@H]2CN1Cc1cn(CC(=O)NC2CCCC2)c2ccccc12 19576005 ITTPTAWQLMVISR-DZFGPLHGSA-N 410.562 2.339 0 40 HEAB COc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N(C)C)cc2)cc1OC 20024436 ICICBXKFPDEYQT-UHFFFAOYSA-N 406.504 2.203 0 40 HEAB O=C(NCCNC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)c1c[nH]c2ccccc12 20730677 HFVJFPTZUAWXMS-CQSZACIVSA-N 408.433 2.206 0 40 HEAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(Cc2ccncc2)CC1 21182375 OWPSFQVBGMIYIJ-UHFFFAOYSA-N 401.410 2.487 0 40 HEAB COc1ccc([C@H](CNS(=O)(=O)c2ccc(C)cc2)N2CCN(C)CC2)cc1 22579376 NGIMGZOCQBBSQU-NRFANRHFSA-N 403.548 2.271 0 40 HEAB CNC(=O)[C@@H]1CN(CC(=O)Nc2cc(Cl)c(OC)cc2OC)c2ccccc2O1 23055329 RJVPLDCGUSKYEB-SFHVURJKSA-N 419.865 2.309 0 40 HEAB O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(C[C@@H]3CCCO3)CC2)CC1 23641499 WPZIXZCHHKDORO-FQEVSTJZSA-N 400.523 2.254 0 40 HEAB CC(C)(C)NC(=O)CN1CCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CC1 23645993 ZKXSPHFHYFEGCR-UHFFFAOYSA-N 409.914 2.174 0 40 HEAB Cc1cc(=O)n2nc(C(F)(F)F)nc2n1C[C@H](O)COc1ccc(Cl)cc1 24843902 YIOOUVZMGGGEEM-NSHDSACASA-N 402.760 2.312 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(c3ccncc3)CC2)cc1Br 30496665 NAKZISPYRKKTBU-UHFFFAOYSA-N 412.309 2.364 0 40 HEAB COc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)cc1OC 33011361 CTOQJOKTYPYETF-CYBMUJFWSA-N 405.418 2.110 0 40 HEAB COc1ccc(-c2csc(NC(=O)CN3CCN(c4ncccn4)CC3)n2)cc1 36384671 VNOGVENDJCGURJ-UHFFFAOYSA-N 410.503 2.369 0 40 HEAB CC(=O)c1nnc(-c2nc3ccccc3s2)n1Nc1ccc(S(N)(=O)=O)cc1 36649167 BYDCQEOYXOWKHT-UHFFFAOYSA-N 414.472 2.280 0 40 HEAB CCc1ccc(N(CC(=O)NCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 38752320 FDWHXKGEWVBASB-UHFFFAOYSA-N 406.504 2.349 0 40 HEAB O=C(CCc1ccc(F)c(F)c1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 40079994 PIHVHFUWJUOARU-UHFFFAOYSA-N 415.506 2.162 0 40 HEAB CCOCc1nn2c(=O)cc(COC(=O)c3ccc(OC)c(OC)c3)nc2s1 41077273 SYBMYIHHZGCDFJ-UHFFFAOYSA-N 405.432 2.062 0 40 HEAB O=C(Nc1ccc(CN2C(=O)CCC2=O)cc1)[C@H]1CCCN(C(=O)N2CCCC2)C1 41615700 AWOSYOFNJKSIMN-KRWDZBQOSA-N 412.490 2.202 0 40 HEAB CCOc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 44933901 XPTWDRBNNQOSGU-AUUYWEPGSA-N 404.488 2.490 0 40 HEAB COCCn1nc(C(=O)NCc2ccccc2CN2C[C@@H](C)C[C@H](C)C2)ccc1=O 48361900 HDRUINQILHTEDG-ROUUACIJSA-N 412.534 2.298 0 40 HEAB O=C(Cn1cc(S(=O)(=O)N2CCCCC2)ccc1=O)Nc1ccccc1Cl 49410462 XDPBGAWIEABPOR-UHFFFAOYSA-N 409.895 2.315 0 40 HEAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCC(n2cncn2)CC1 62581566 OXAXZJNAZKAYLC-UHFFFAOYSA-N 400.442 2.455 0 40 HEAB NS(=O)(=O)c1cnc(N2CCO[C@@H](c3ccccc3Br)C2)s1 72073102 WDQDLWHEIRBDPQ-LLVKDONJSA-N 404.311 2.131 0 40 HEAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCOc3cccc(F)c32)C1=O 79103205 YNICOTNGZGQAGC-FQEVSTJZSA-N 401.369 2.157 0 40 HEAB COCc1nc(OC)c2c(C)c(C(=O)N(C)C[C@H]3CCN(C(C)=O)C3)sc2n1 89567499 FTJVKLOXRXZBJE-CYBMUJFWSA-N 406.508 2.095 0 40 HEAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(CCc3ccncc3)CC2)c2ccccc21 95481255 HXYWJUVAUUZMLP-JOCHJYFZSA-N 422.485 2.107 0 40 HEAB CSCC[C@H](NC(=O)[C@H]1CCCN(c2ncccn2)C1)c1nnc2ccccn12 96116595 NLQGEFPMTIRYKR-HOTGVXAUSA-N 411.535 2.346 0 40 HEAB COC(=O)c1nc(NC(=O)Cn2nc(-c3ccc(OC)cc3)ccc2=O)sc1C 96118813 QMNDFIMWWCAWQE-UHFFFAOYSA-N 414.443 2.109 0 40 HEAB COc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)cc1 96286304 IJLOHBORACZXQN-DLBZAZTESA-N 413.821 2.281 0 40 HEAB COc1ccccc1OCCNC(=O)[C@@H]1CC(=O)N(c2n[nH]c3cccc(F)c23)C1 96344197 FTFCEVWPCZFPOD-CYBMUJFWSA-N 412.421 2.259 0 40 HEAB Cc1ccc(C(=O)COC(=O)CCN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]54)[C@H]3C2=O)cc1C 101079755 WGQQQCVCFJSLLX-GARQETNWSA-N 407.466 2.473 0 40 HEAB COc1ccccc1CN(C)S(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 224899819 DPSUNDHHOREOJP-UHFFFAOYSA-N 418.471 2.178 0 40 HEAB CCOc1ccccc1N(CC(=O)Nc1nnc(SCC)s1)S(C)(=O)=O 224963942 ZZOULKIPVOBHAV-UHFFFAOYSA-N 416.550 2.454 0 40 HEAB C[C@@]12CC[C@@H](C[C@H]1C(=O)N1CCC(C(N)=O)CC1)[C@]1(C2)NC(=O)c2ccccc2O1 253596604 TXXBQUKQQZHPHV-UPTUURPHSA-N 411.502 2.055 0 40 HEAB Cc1ccccc1CC(=O)N1CCC2(CCc3nnc(C(=O)NC4CC4)n3C2)CC1 306135587 OVGUJASHEAHITD-UHFFFAOYSA-N 407.518 2.276 0 40 HEAB Cc1nc(C(=O)N2C[C@@H](c3ccnn3C)[C@@]3(CCCN(CC4CC4)C3=O)C2)cs1 306136433 PTCBPRULOASGBI-HRAATJIYSA-N 413.547 2.443 0 40 HEAB COc1ccccc1CNC(=O)C(=O)NC[C@H](O)c1ccc(-c2ccsc2)o1 390832126 XMABCLJXEJZMLM-HNNXBMFYSA-N 400.456 2.483 0 40 HEAB COc1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2cc(C)ccc2OC)cc1OC 408560751 PUYDJPAQRWPMQJ-CYBMUJFWSA-N 408.476 2.326 0 40 HEAB CC[C@@](C)(NCCc1c[nH]c2ccccc12)c1nnnn1CCCN1CCOCC1 575443630 FEKXQIAFCVPZOE-JOCHJYFZSA-N 411.554 2.334 0 40 HEAB CN(C)C(=O)CN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)C1CCCC1)C2 585106683 FFXBWMQFOWLLNK-HSZRJFAPSA-N 407.518 2.398 0 40 HEAB Cc1nn(C)c(C)c1/C=C/C(=O)N1CCC(c2nccnc2Nc2ncccn2)CC1 585291376 BSTZUYVNUMVXJT-AATRIKPKSA-N 418.505 2.780 0 40 HEAB COc1ncc(CN2CCO[C@]3(CO[C@H](C(=O)NC4CCCCC4)C3)C2)cc1C 2056225357 MJQHLYXIEIMQEF-UGKGYDQZSA-N 403.523 2.207 0 40 HEAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)NC1CCCC1 3275734 PPYMAXHJVMJMTO-UHFFFAOYSA-N 413.451 2.279 0 40 HEAB CCN(C(=O)COC(=O)c1ccccc1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 3521235 SVHNXPOGZVQDMQ-LJQANCHMSA-N 415.511 2.470 0 40 HEAB O=C(NCCc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)N2CCCC2)c1 5638021 NFVAPCKEOKNMHO-UHFFFAOYSA-N 416.499 2.215 0 40 HEAB COCCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1 6228964 RYAMCHJWMFISCK-UHFFFAOYSA-N 410.467 2.182 0 40 HEAB O=C(NCCCn1ccnc1)c1cccc(S(=O)(=O)NCc2cccs2)c1 8230595 DJBBUWOEPJHXIF-UHFFFAOYSA-N 404.517 2.243 0 40 HEAB COC(=O)COc1ccccc1/C=C1/NC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O 8815785 INQXQYCRSYOSQC-GZTJUZNOSA-N 423.425 2.078 0 40 HEAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(O)[nH]c(=O)n(-c2ccccc2F)c1=O 9359818 GELXPOOMVRUBOO-LJQANCHMSA-N 422.416 2.096 0 40 HEAB biogenic COc1ccc(CC(=O)Nn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1OC 10251824 QLZMJQQUIPSMML-UHFFFAOYSA-N 423.404 2.051 0 40 HEAB O=C(CN1CC2(CCOCC2)Oc2ccc(Cl)cc2C1=O)NCc1ccncc1 12087132 AYHUJFLNKUALNE-UHFFFAOYSA-N 415.877 2.435 0 40 HEAB O=C(N[C@@H](c1nccs1)C1CCN(C(=O)[C@H]2CCOC2)CC1)c1ccccn1 12365797 QEHHJDDPGLCWOX-DOTOQJQBSA-N 400.504 2.284 0 40 HEAB COc1ccc(-c2noc([C@@H]3C[C@H](NS(=O)(=O)c4ccccc4)CN3C)n2)cc1 12529944 BYRSFDWFZVGNRM-YJBOKZPZSA-N 414.487 2.469 0 40 HEAB biogenic,in-vitro O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1C[C@@H](O)CN1CCOCC1 12741911 AIUQZSKFEXDYKO-HNNXBMFYSA-N 405.907 2.472 0 40 HEAB O=C(CSc1nnc(-c2cccnc2)o1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 13121163 JDBGMMZDBMNCRZ-OAHLLOKOSA-N 422.532 2.182 0 40 HEAB O=C(C1CCCC1)N1CCc2nc(C3CCN(C4CCOCC4)CC3)[nH]c(=O)c2C1 19014570 WYVZJDREURGMIN-UHFFFAOYSA-N 414.550 2.203 0 40 HEAB COc1ccc2c(c1)O[C@]1(CCCN(C(=O)c3cnc(C)cn3)C1)CN(C(C)=O)C2 19238895 XODNEADDLFEGFL-QFIPXVFZSA-N 410.474 2.210 0 40 HEAB CNCc1cc(NC)nc([C@H]2CCCN2S(=O)(=O)c2cc(C)c(OC)cc2C)n1 19760614 QFXVNNWXIUQIDS-MRXNPFEDSA-N 419.551 2.389 0 40 HEAB COCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20006766 ZPYNUGLKTIBDEF-SFHVURJKSA-N 420.531 2.046 0 40 HEAB CCN1CCN([C@@H](CC(C)C)c2nnnn2CS(=O)(=O)c2ccc(C)cc2)CC1 20142081 CABBDNKAFQFOHX-IBGZPJMESA-N 420.583 2.138 0 40 HEAB CC1CCN(CCCNC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)CC1 20452138 SIUVVFCNXXJNAL-UHFFFAOYSA-N 407.580 2.464 0 40 HEAB Cc1c(O[C@H](C)C(=O)NCCN2CCOCC2)ccc2c3c(c(=O)oc12)CCCC3 20548050 LFWOFMDOOZOIBD-MRXNPFEDSA-N 414.502 2.196 0 40 HEAB COc1ccc(CN2CCN(C(=O)c3cccc(S(C)(=O)=O)c3)CC2)cc1F 23737574 OVBDCSBRNBGFOS-UHFFFAOYSA-N 406.479 2.196 0 40 HEAB O=C(Cn1ccccc1=O)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 24050305 SPACCNYLQKLKTK-UHFFFAOYSA-N 401.419 2.427 0 40 HEAB CCOc1cc2c(cc1CNC(=O)c1ccc(CN3C(=O)CNC3=O)cc1)O[C@@H](C)C2 24319567 HLZXIMIETZWHQJ-AWEZNQCLSA-N 423.469 2.391 0 40 HEAB CC(=O)c1ccccc1NC(=O)CN1CCN(Cc2ccc3c(c2)OCCO3)CC1 26842961 ARHVSODHYGRPDT-UHFFFAOYSA-N 409.486 2.417 0 40 HEAB CCOC(=O)c1ccc(OC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)cc1 32994656 RCALCAVECCXISC-JOCHJYFZSA-N 408.410 2.162 0 40 HEAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1sccc1-n1cnnn1 36393927 AVWDVYXDUSXHFE-UHFFFAOYSA-N 421.280 2.163 0 40 HEAB NC(=O)N[C@H](CC(=O)NC1CCN(C(=O)c2ccccc2F)CC1)c1cccs1 46694520 YRKNMDNJPGUIAP-MRXNPFEDSA-N 418.494 2.408 0 40 HEAB CS(=O)(=O)c1ccc(F)c(S(=O)(=O)Nc2cccc(NC(=O)C3CC3)c2)c1 52797743 VKFIROYITPLTGK-UHFFFAOYSA-N 412.464 2.379 0 40 HEAB COc1ccc(N(CCC(N)=O)C(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)cc1 58023365 KALVUBPIBBVCRV-LJQANCHMSA-N 411.458 2.335 0 40 HEAB CCCn1c(=O)[nH]c(=O)c2c(C(=O)NC[C@@H]3CCN(C(C)C)C3)cc(C(C)C)nc21 58049047 OCVYDRCJJJVZPA-HNNXBMFYSA-N 415.538 2.078 0 40 HEAB Cc1nc(CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)sc1C 58267054 IMWOTCOCTIPSOH-UHFFFAOYSA-N 407.540 2.080 0 40 HEAB COC(=O)CNC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2 62001715 UHTAIXHWUIVUAV-WUXMJOGZSA-N 405.447 2.241 0 40 HEAB biogenic O=C(C(=O)N1CCN(C(=O)c2ccc(Sc3ccccn3)cc2)CC1)N1CCCC1 69949252 XFVCVHRQFUSHCA-UHFFFAOYSA-N 424.526 2.140 0 40 HEAB O=S(=O)(NC[C@H](O)c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCCO2 70640134 VBBWNNNGQJTVCS-AWEZNQCLSA-N 403.378 2.489 0 40 HEAB COc1cc([C@@H]2c3cc4c(cc3[C@H]3OC(=O)[C@H]2[C@H]3CO)OCO4)cc(OC)c1OC 103127089 IXIUIXFHMVRZSY-NWTFUFRBSA-N 414.410 2.409 0 40 HEAB CCCCOCCOCCOCCOCCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 104328811 NBJRHIDLXOLEOF-LWYYNNOASA-N 409.523 2.050 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)CC)s1 223906089 SERSCQCPWNJSMI-JTQLQIEISA-N 411.509 2.216 0 40 HEAB CCOc1ccc(OCC)c(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)c1 224342138 PSURIZOKACOPHV-UHFFFAOYSA-N 409.512 2.207 0 40 HEAB CNC(=O)c1ccc(OC)c(NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)c1 224392986 TVVVEIHZIUNYRA-UHFFFAOYSA-N 417.487 2.237 0 40 HEAB CCC(=O)N1CCc2cc(S(=O)(=O)NCCOc3ccccc3OC)ccc21 225142148 NLWGIPFPTCFESH-UHFFFAOYSA-N 404.488 2.352 0 40 HEAB COC[C@H]1CCCN1Cc1nc(C2(O)CCN(C3CCN(C)CC3)CC2)cs1 225423095 GELBFIRKHSLSMG-GOSISDBHSA-N 408.612 2.132 0 40 HEAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)cc1 225604131 BRRUTJWMUOXNQU-UHFFFAOYSA-N 412.508 2.138 0 40 HEAB COC(=O)c1cccc(NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c1 225853778 QMBNZZRYFVLYLH-ZDUSSCGKSA-N 406.460 2.275 0 40 HEAB Cc1cccc(Nc2cncc([C@@H]3CCCN3C(=O)COCCN3CCCC3=O)n2)n1 257321127 WAERMBPBMOSPGV-SFHVURJKSA-N 424.505 2.226 0 40 HEAB CC(C)c1nc([C@@H](C)NS(=O)(=O)[C@H]2CCCN(C(=O)c3ccccc3)C2)n[nH]1 542793023 PKPODFNAMMFCHG-ZBFHGGJFSA-N 405.524 2.213 0 40 HEAB CC(=O)N1CCCN(Cc2ccc(F)cc2)CCN(C(=O)CN)Cc2ccccc21 643557437 ZWUFVNZPQIOUGV-UHFFFAOYSA-N 412.509 2.372 0 40 HEAB O=C(O)Cc1ccc2c(c1)CN(Cc1nccs1)CC(=O)NCCCCCO2 643574804 RVBFBGVRLJTXAO-UHFFFAOYSA-N 403.504 2.451 0 40 HEAB CN1CCN2[C@H](C1)C(=O)N(Cc1ccccc1)C21CCN(Cc2cccnc2)CC1 1772595207 CCLCJVFUGZLPEY-JOCHJYFZSA-N 405.546 2.032 0 40 HEAB CC(C)n1cnc(S(=O)(=O)N2C[C@@H]3CCC[C@]3(COc3ncc(F)cn3)C2)c1 1888875917 KCISBYCCJSHHGG-KBXCAEBGSA-N 409.487 2.263 0 40 HEAB O=C([C@@H]1CC(=O)N(C2CCOCC2)C1)N1CCC(c2ccc3cccnc3n2)CC1 1888879131 SKIPOAGRSZCTHR-GOSISDBHSA-N 408.502 2.363 0 40 HEAB Cc1nc(N2CCC(OC3=NS(=O)(=O)c4ccccc43)CC2)c2ccncc2n1 2086881940 HRUAOCNARJMDCE-UHFFFAOYSA-N 409.471 2.468 0 40 HEAB CC(C)c1ccc(NC(=O)[C@@H]2CC(=O)N=C(N3CCN(c4ccccn4)CC3)N2)cc1 4992818 KQHOSLURABJCQO-IBGZPJMESA-N 420.517 2.210 0 40 HEAB CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(C)(=O)=O)cc3)c2C(N)=O)C1 5223282 HSMVLQKLZWQQAV-UHFFFAOYSA-N 421.544 2.269 0 40 HEAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCCc2ccccc21 6553384 JMYLUEWVSIWBMD-UHFFFAOYSA-N 406.529 2.291 0 40 HEAB CCCCN(C(=O)CNc1cccc(F)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 6651747 YSPXBHMHRQGGDN-UHFFFAOYSA-N 405.474 2.159 0 40 HEAB NC(=O)C1CCN(C(=O)c2cnn3c2N[C@H](c2ccco2)C[C@@H]3C(F)(F)F)CC1 6764494 AIJRZZNWDAZDHH-GXTWGEPZSA-N 411.384 2.474 0 40 HEAB Cc1cc(C)n2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nc2n1 7977186 HLNZITZUIGYYSN-UHFFFAOYSA-N 400.483 2.321 0 40 HEAB CNC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3Cl)C2=O)cc1 8503211 UUAOIJMMBDFRTF-HXUWFJFHSA-N 414.849 2.105 0 40 HEAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CCn1nc(-c2cccs2)oc1=O 8751477 WWEVXMKXGQLFNN-CYBMUJFWSA-N 401.444 2.253 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccco1 9030361 OCJBEYZZNOAWTG-WPNIOXTASA-N 424.478 2.400 0 40 HEAB CC(C)c1ccc(/C=C2\SC(=O)N(CC(=O)N[C@@H]3C=CS(=O)(=O)C3)C2=O)cc1 9252965 QXYDLFVIIKMZRG-AVIKPIRVSA-N 420.512 2.273 0 40 HEAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O 9777780 CIAIOHMCJDAVHE-JOCHJYFZSA-N 424.409 2.227 0 40 HEAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCCN1CCCC1)S(C)(=O)=O 10450173 XQNKJXOVMISBOQ-HNNXBMFYSA-N 401.960 2.405 0 40 HEAB O=S(=O)(NCCOc1ccc2nnc(-c3cccc(F)c3)n2n1)c1cccs1 11694558 JLWPQJNZDGYDCJ-UHFFFAOYSA-N 419.463 2.349 0 40 HEAB CC(=O)N1CC2(CCN(C(=O)c3ccc(-n4cnnn4)cc3)CC2)Nc2ccccc21 12086134 AWNIQILECJWQSR-UHFFFAOYSA-N 417.473 2.116 0 40 HEAB Cc1nonc1CC(=O)N[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)C(C)C 12182909 REGFJTZDZSSEPV-GOSISDBHSA-N 417.416 2.263 0 40 HEAB CCOC(=O)c1cc2c([nH]c1=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)CC2=O 12321381 UCRBAAXGLOCDLV-LLVKDONJSA-N 401.415 2.490 0 40 HEAB COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(C(N)=O)cc3)n2)cc1 12441022 NPQXRZQPEJOJLT-UHFFFAOYSA-N 406.442 2.437 0 40 HEAB O=C(Cn1cnc2cc(Cl)ccc2c1=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 17735584 FINXPLHJEOXPQF-HNNXBMFYSA-N 423.922 2.008 0 40 HEAB O=C(c1cccnc1)N1CCc2nc([C@@H]3CCCCN3C(=O)C3CCC3)[nH]c(=O)c2C1 19337705 ISRYXYWTBNIVEG-IBGZPJMESA-N 421.501 2.217 0 40 HEAB CCOC(=O)c1c(C)oc2ncn(CC(=O)N[C@H](C)c3ccc(F)cc3)c(=O)c12 19432230 DJRMVMBYQHVZFW-LLVKDONJSA-N 401.394 2.491 0 40 HEAB CNC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CN(C(=O)c2ccccn2)CCO1 19591872 DTLJDWWXBMBQLY-XMMPIXPASA-N 416.481 2.344 0 40 HEAB O=C(c1ccc(CS(=O)(=O)N2CCOCC2)cc1)N1CCCc2ccccc21 20105860 RMKIIQLKFGBQND-UHFFFAOYSA-N 400.500 2.442 0 40 HEAB Cc1ccc(SCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 20483687 ZFNKZAVSOPJGDB-SFHVURJKSA-N 406.529 2.431 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@]3(C)CC3(Cl)Cl)CC2)cc1 23155833 BDCHRBGGOMVQAF-HNNXBMFYSA-N 407.319 2.112 0 40 HEAB CNS(=O)(=O)Cc1ccc(CNC(=O)c2cc(C3CC3)nc3onc(C)c23)cc1 26026646 IPFKFRORWJHUFV-UHFFFAOYSA-N 414.487 2.388 0 40 HEAB CCOC(=O)C1=C(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)NC(=O)N[C@H]1C 34873419 BMPPRDABTITKHG-XJKSGUPXSA-N 401.463 2.113 0 40 HEAB CC(C)[C@H](NC(=O)[C@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCCO2 35855783 RSFBDYKGWKPKKX-NQIIRXRSSA-N 409.486 2.252 0 40 HEAB CCCc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)NC3CCCC3)CC2)cc1 36384126 ZHXBFXPJNMHBOI-QGZVFWFLSA-N 407.580 2.393 0 40 HEAB Cc1nc2ncnn2c(C)c1CCC(=O)NCCc1cc(Cl)c2c(c1)OCCO2 37127939 XJCQQYPCOGORPE-UHFFFAOYSA-N 415.881 2.457 0 40 HEAB C[C@@H](Cn1ccnc1)NC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1 40154174 DZKODCNDIRXWTJ-AWEZNQCLSA-N 404.517 2.493 0 40 HEAB CCOc1ccccc1NC(=O)C(=O)NCCN1CCN(c2ccccc2F)CC1 56998013 BBWLRLOTHVEVGY-UHFFFAOYSA-N 414.481 2.101 0 40 HEAB CC(C)CCc1nc(CS(=O)(=O)c2nnc(N3CCOCC3)s2)cs1 58201376 MWWMZYRESXMURG-UHFFFAOYSA-N 402.567 2.394 0 40 HEAB O=C(NCCCn1nc2n(c1=O)CCCC2)Nc1cccc(NC(=O)c2ccco2)c1 58281139 SDTJVPIBUIODRO-UHFFFAOYSA-N 424.461 2.438 0 40 HEAB CN(C(=O)Cn1cccc(S(=O)(=O)N2CCCCCC2)c1=O)C1CCCCC1 65213932 OWFLZASWQMKUCE-UHFFFAOYSA-N 409.552 2.204 0 40 HEAB CCOCCCNC(=O)[C@H]1C[C@H]2CC[C@@H]1C[C@@]21NC(=O)c2ccc(OC)cc2O1 72339196 JYKQVIWDZWITPP-CABRAYNUSA-N 402.491 2.493 0 40 HEAB COc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1 89624047 XZJTVNJJHCVGAU-UHFFFAOYSA-N 417.531 2.257 0 40 HEAB C[C@@H]1CN(C(C)(C)CNC(=O)[C@@H](c2ccccc2F)N2CCOCC2)C[C@@H](C)O1 89930282 SQZFARPLNGKJDY-MBOZVWFJSA-N 407.530 2.203 0 40 HEAB Cc1cc(C(=O)N2CCC3(CC2)CC[C@@]2(C(=O)NCC(C)C)CN(C)C[C@@H]32)no1 96143844 MJPPYYCCMDHQHW-PGRDOPGGSA-N 402.539 2.319 0 40 HEAB Cc1nc2cc([C@@H]3CCCN3C(=O)Cc3n[nH]c(=O)c4ccccc34)nn2c(O)c1C 100138711 WFSRRKXTSMYPDV-SFHVURJKSA-N 418.457 2.194 0 40 HEAB O=C(CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1 102637030 LHXBCIVMLYMHNC-MWDDYTRKSA-N 420.259 2.206 0 40 HEAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 139225190 COCMFMBNEAMQMA-MFSLDOAGSA-N 424.578 2.420 0 40 HEAB COC(=O)C1CCN(C(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)CC1 219635680 YMVHJHZAJIIRHG-UHFFFAOYSA-N 416.927 2.298 0 40 HEAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)c(C)n1-n1cnnc1 223216627 ZRGQKNZLGCLANF-PMACEKPBSA-N 424.578 2.327 0 40 HEAB COCCNS(=O)(=O)Cc1cccc(NC(=O)C2=Cc3ccccc3OC2)c1 223237810 PDLCBNPUGLVTNG-UHFFFAOYSA-N 402.472 2.167 0 40 HEAB COc1ccc(OCCNC(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)cc1 223702140 KTOWBAMYBMXBCJ-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB COc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1Cl 224835000 XKLNSJWUFNVIRF-UHFFFAOYSA-N 413.835 2.400 0 40 HEAB CCOCCCNC(=O)[C@H]1C[C@H]2CC[C@H]1C[C@@]21NC(=O)c2ccc(OC)cc2O1 247946089 JYKQVIWDZWITPP-WHZNHKCRSA-N 402.491 2.493 0 40 HEAB CN(C)S(=O)(=O)N1CC[C@@]2(C)[C@@H]1CCC(=O)N2Cc1ccc(C(F)(F)F)cc1 257216586 CVEPAVFJAGAQIN-RDJZCZTQSA-N 419.469 2.467 0 40 HEAB CN1CCN(C(=O)C[C@H]2CN(C(=O)CC3CC3)CC[C@@H]2Oc2ccc(F)cc2)CC1 257235503 GYDDDDLGLIXPOG-RXVVDRJESA-N 417.525 2.386 0 40 HEAB CC(C)n1ccc2c1CN(S(=O)(=O)N(C)C)Cc1cn(Cc3ccccn3)nc1-2 306129761 IMCUTDQRBTVTBC-UHFFFAOYSA-N 414.535 2.498 0 40 HEAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1 575426708 YRVKAKPFTRKNEV-MRXNPFEDSA-N 407.469 2.199 0 40 HEAB Cn1c(C(=O)NCc2cccs2)nc2c1CCN(C(=O)C1CC(F)(F)C1)CC2 1565555495 BTWXAETYIQPYIW-UHFFFAOYSA-N 408.474 2.384 0 40 HEAB O=C1OC2(CCCC2)OC(=O)C1C(c1ccco1)C1C(=O)OC2(CCCC2)OC1=O 1244981 MGALQWDRUHRRPI-UHFFFAOYSA-N 418.398 2.336 0 40 HEAB COc1cccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 3380459 BLRUNNSANUEUAE-JXMROGBWSA-N 402.472 2.368 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc3c(s2)CCCCC3)cc1 3551593 XMWDCTPLVGWDTH-UHFFFAOYSA-N 408.501 2.460 0 40 HEAB CC(=O)N[C@H]1[C@@H](Oc2ccccc2Cl)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@@H]1O 4275604 IOTAOIMWBQMEAL-VWQYPGANSA-N 409.822 2.017 0 40 HEAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)NCc1ccncc1 4413963 JZAVGRVFFFUQHW-UHFFFAOYSA-N 403.504 2.260 0 40 HEAB CCN(C(=O)CSc1nnc(-c2ccccc2)n1CC)[C@H]1CCS(=O)(=O)C1 4594878 BNRACNNRTRKXLJ-HNNXBMFYSA-N 408.549 2.093 0 40 HEAB C[C@@H](OC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C(=O)Nc1ccc(F)cc1Cl 7394800 JLHKZZPYKXCGSJ-WXHSDQCUSA-N 408.813 2.301 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)N[C@H](C)c3ccco3)n2N)c(OC)c1 7548915 YGRBLRRUHQOANM-LLVKDONJSA-N 403.464 2.239 0 40 HEAB O=C(COC(=O)CCCN1C(=O)c2ccccc2C1=O)NCCc1ccc(F)cc1 7653794 NXXCWCMAOBRGML-UHFFFAOYSA-N 412.417 2.104 0 40 HEAB CCN(C(=O)Cc1ccc2c(c1)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 7987591 OPICIRQILWXSFS-UHFFFAOYSA-N 418.497 2.251 0 40 HEAB Cc1cccc(N2N=C(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)CCC2=O)c1 8376472 PGNSMCZYUZMTBZ-UHFFFAOYSA-N 414.487 2.367 0 40 HEAB C[C@H]1CN(C(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)C[C@@H](C)O1 8948609 SRZZXDUGERGZOP-ZCCHDVMBSA-N 401.507 2.387 0 40 HEAB COc1cccc(-n2c(-c3ccc(F)cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1 9282510 IIRVYKJPSZGNFD-UHFFFAOYSA-N 419.416 2.490 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ncc(C)s3)C2)cc1 9305635 CBFIRYILGAVUJL-CQSZACIVSA-N 422.532 2.449 0 40 HEAB C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2 9448542 GVSYIEKNFOGQHA-WCQYABFASA-N 405.476 2.292 0 40 HEAB CCN1CCC(NC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)CC1 11527089 XJDQHCMEDRPQPS-KRWDZBQOSA-N 401.960 2.243 0 40 HEAB CC(=O)c1cccc(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)c1 11858098 CZDHWGBFPLXZGT-UHFFFAOYSA-N 422.484 2.065 0 40 HEAB Cc1nn2c(NC(=O)CSCC(=O)Nc3ccccc3Cl)csc2nc1=O 12323011 VXEKJJGTOQMNCC-UHFFFAOYSA-N 423.907 2.423 0 40 HEAB O=C(NCC1CCCCC1)c1ccc2c(c1)C(=O)N(CCCN1CCOCC1)C2=O 12823968 DPADOBCVSQCEFT-UHFFFAOYSA-N 413.518 2.315 0 40 HEAB Cn1c(=O)c2c(nc(NCCCCCCN)n2Cc2ccccc2Cl)n(C)c1=O 13512745 IGMFIOCDDJOTJO-UHFFFAOYSA-N 418.929 2.066 0 40 HEAB COc1ccc(CCC(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1OC 15718368 BOHHNHRAMUPXDP-UHFFFAOYSA-N 418.515 2.476 0 40 HEAB C[C@@H]1CCc2c(sc(N3C(=O)[C@@H]4[C@@H]5CC[C@@H](O5)[C@@H]4C3=O)c2C(=O)NC2CC2)C1 17081961 LFLKOJFMBCEENL-JHLFANNTSA-N 400.500 2.432 0 40 HEAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)c1ccccc1 17178158 LPCKMIVBXUAGER-UHFFFAOYSA-N 415.405 2.218 0 40 HEAB C[C@H]1CN(C(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)C[C@@H](C)O1 17246255 ICNMWUURMBTOEP-CALCHBBNSA-N 411.502 2.472 0 40 HEAB Cc1n[nH]c(=O)c2c(NC(=O)CSc3nnc(-c4ccco4)n3C)oc(C)c12 18973445 XENICWTZUPLOBJ-UHFFFAOYSA-N 400.420 2.252 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1F 19200195 LNFLMHMLDFTHOR-UHFFFAOYSA-N 408.451 2.070 0 40 HEAB COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C)CC2)c(OC)c1 19589896 IORHWEGBCKFXQF-NRFANRHFSA-N 408.506 2.075 0 40 HEAB COc1ccc(C(=O)Nc2ccc3c(c2)nc(CN2CCN(C(C)=O)CC2)n3C)cc1 20029192 GJGWNSAXJOAWTH-UHFFFAOYSA-N 421.501 2.498 0 40 HEAB CCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(F)cc3)CC2)s1 20357813 CJSYHIMTXINEOI-UHFFFAOYSA-N 405.499 2.303 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCC[C@@H]2c2ccccc2)c1 22328750 SDDGEHGTKGZVKR-LJQANCHMSA-N 417.531 2.243 0 40 HEAB CS(=O)(=O)Nc1cccc(NC(=O)COc2cccc(N3CCCC3=O)c2)c1 23056939 PLFCCRGFYRFHOZ-UHFFFAOYSA-N 403.460 2.202 0 40 HEAB COc1cc(C(=O)NCC(=O)Nc2ccc(N3CCCC3)cn2)cc(OC)c1OC 23137697 SZJVRLSKGISWQN-UHFFFAOYSA-N 414.462 2.076 0 40 HEAB O=C([C@H]1CCCO1)N1CCN(C[C@@H](O)COc2cc(Cl)ccc2Cl)CC1 23409159 JPDJOQWJRFFBAJ-GDBMZVCRSA-N 403.306 2.056 0 40 HEAB CC[C@](C)(CNC(=O)N[C@H](CN1CCOCC1)c1ccc(C)cc1)N1CCOCC1 31162319 ZMKFWSWKFNFETD-FYYLOGMGSA-N 418.582 2.168 0 40 HEAB CCc1cc2c(=O)n(CC(=O)NCC3(N4CCOCC4)CCCCC3)cnc2s1 31757471 BUVHDBOSDUZVNI-UHFFFAOYSA-N 418.563 2.172 0 40 HEAB C[C@@H](NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C)c1ccccc1 32946761 JLHNFLNCDLBYMY-GFCCVEGCSA-N 404.517 2.190 0 40 HEAB CSc1nc(-c2cccs2)nc(C)c1C(=O)N1CCC2(CC1)NC(=O)NC2=O 40069916 LHZIXHCVIWKRFH-UHFFFAOYSA-N 417.516 2.050 0 40 HEAB O=C(NC[C@@H]1CCS(=O)(=O)C1)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 43380270 YOFTUJPOYONUCU-NSHDSACASA-N 409.489 2.138 0 40 HEAB O=C(Cn1nc(N2CCN(Cc3ccccc3)CC2)ccc1=O)NC1CCCCCC1 44901389 NRVAENATESIEMH-UHFFFAOYSA-N 423.561 2.405 0 40 HEAB COC(=O)C1(c2ccccc2)CCN(C(=O)CCS(=O)(=O)C2CCCC2)CC1 47997105 XZXLIPROAOBVIZ-UHFFFAOYSA-N 407.532 2.467 0 40 HEAB CC(=O)N1CCCc2cc(S(=O)(=O)NC[C@@H]3COc4ccccc4O3)ccc21 52781231 VSAYPPFIGJTSIH-MRXNPFEDSA-N 402.472 2.104 0 40 HEAB Cc1ccc(Cl)cc1N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1 57369328 YKLUVZCKCIGGRB-UHFFFAOYSA-N 422.938 2.057 0 40 HEAB COC(=O)c1ccccc1NC(=O)C[C@@]1(C(=O)O)CC(c2ccc(OC)cc2)=NO1 72326192 JEWWKSRPHQUVBH-OAQYLSRUSA-N 412.398 2.458 0 40 HEAB biogenic Cn1c(CN2CCSCC2)cc(=O)c(O)c1CN1CCO[C@@H](c2ccccc2)C1 79488482 RGSZPQYNOMXBKV-OAQYLSRUSA-N 415.559 2.213 0 40 HEAB COCC1(O)CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)CC1 95444145 AUWWKKUWIICCOE-UHFFFAOYSA-N 422.478 2.240 0 40 HEAB CN(C(=O)CN1CCN([C@H](C(N)=O)c2ccc(Cl)cc2)CC1)c1ccccc1 95466703 XXMIRPCLQPBWSZ-FQEVSTJZSA-N 400.910 2.147 0 40 HEAB O=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CCN(c2ccc(-n3cncn3)nn2)CC1 96124299 VYPGJFIEPCLXTJ-UHFFFAOYSA-N 418.436 2.154 0 40 HEAB Cn1ccnc1C(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1 96232216 VNEGMQKAMVXHTI-SFHVURJKSA-N 401.430 2.060 0 40 HEAB C[C@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)[C@@H]1C[C@H]2CC[C@H]1C2 102251545 XVEDIQTWALXESI-JKQORVJESA-N 410.511 2.401 0 40 HEAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1 103513474 CZFIZKOABJIXHJ-YSTOQKLRSA-N 419.412 2.431 0 40 HEAB COc1ccc(OC)c(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)C(C)(C)C)N2N=CC=C[C@H]32)c1 104120789 APZLAPIVUFZDQS-BNEJOLLZSA-N 411.458 2.033 0 40 HEAB Cc1ccc(Oc2cccc(C(=O)NCc3nc(C)cc(N4CCOCC4)n3)c2)nn1 207977594 UOYCTXHJFNZQGD-UHFFFAOYSA-N 420.473 2.442 0 40 HEAB CN(C)C(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2ccnc(-c3cncnc3)c2)C1 257334219 YFBPJBCGTOJATG-HSZRJFAPSA-N 416.485 2.196 0 40 HEAB CC(=O)N1CCC2(CC1)CN(Cc1ccc(C)cc1)S(=O)(=O)c1cccnc1O2 306133567 MPUSNCUQYBBCSP-UHFFFAOYSA-N 415.515 2.354 0 40 HEAB CC(C)OCCCNC(=O)CN(Cc1ccc(Br)cc1)S(C)(=O)=O 408618822 GDZZMEDVWBVNTN-UHFFFAOYSA-N 421.357 2.142 0 40 HEAB CCOc1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 409392602 RYMOSWBYBMZVED-ZDUSSCGKSA-N 408.476 2.408 0 40 HEAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2CCCN21 504721173 WTRIPEXILBIFLU-KEXUJGGDSA-N 403.438 2.126 0 40 HEAB biogenic COc1cc2c(cc1OC)CN(C(=O)CCCn1c(O)nc3ccccc3c1=O)CC2 506852306 UZTPTLUVGJAAFB-UHFFFAOYSA-N 423.469 2.484 0 40 HEAB biogenic CCC[C@H](O)[C@@H](NS(=O)(=O)c1cc(Cl)c(Br)cc1F)C(=O)O 527067334 WINFIZCUFLNJNK-GXSJLCMTSA-N 418.668 2.134 0 40 HEAB O=C(NC[C@@](O)(c1ccsc1)c1ccco1)C(=O)Nc1ccc2c(c1)OCCO2 585147581 SJSPFPFHHRYPPY-HXUWFJFHSA-N 414.439 2.103 0 40 HEAB Cc1cc(OC[C@@]2(CC(N)=O)CN(C(=O)c3cccnc3)CCO2)ccc1Cl 585283254 CQPOQPLGKHQWEG-HXUWFJFHSA-N 403.866 2.209 0 40 HEAB Cc1nc(N2CCC(N3CC(=O)N(CC(F)(F)F)C3=O)CC2)c2ccncc2n1 1888863897 AFRABQQLKXPQNE-UHFFFAOYSA-N 408.384 2.129 0 40 HEAB COCCn1c(=O)c2c(nc3n(-c4ccc(C)c(Cl)c4)c(C)c(C)n23)n(C)c1=O 4940612 HZJIZSIFAFSOMT-UHFFFAOYSA-N 415.881 2.364 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)cc1C 5229306 IFPABEZEEPNRMU-LESCRADOSA-N 410.536 2.208 0 40 HEAB O=C(O)[C@H]1CCCC[C@H]1C(=O)N[C@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 5897740 QMUQFKQGPNWQMN-OBRKIGFESA-N 422.522 2.312 0 40 HEAB COc1ccc(C2=NN3C(=NC(C)=C(C(N)=O)[C@H]3c3cccc(C)c3)N2)cc1OC 6732416 NJHREVLGEWZZKU-LJQANCHMSA-N 405.458 2.449 0 40 HEAB Cc1ccc(NC(=O)CN2CSCC2=O)cc1S(=O)(=O)N1CCCCCC1 6849400 HTDYUGYTZCZUPH-UHFFFAOYSA-N 411.549 2.031 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N3CCc4ccccc43)CC2)cc1 8075920 VWAVMOMWWGGDEI-UHFFFAOYSA-N 413.543 2.281 0 40 HEAB O=C(COc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 8109312 RWMMIYWEJSRYOR-UHFFFAOYSA-N 412.870 2.391 0 40 HEAB O=C(Cn1nc(Br)nc1Br)c1ccc2c(c1)OCCO2 8296508 HDMQUYRZKSGKCC-UHFFFAOYSA-N 403.030 2.457 0 40 HEAB CCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2cccc(Cl)c2)c(=O)n1C 8704217 MSJXXKORSFYORJ-LBPRGKRZSA-N 400.870 2.375 0 40 HEAB Cc1sc2nc(CN3c4ccc(S(N)(=O)=O)cc4C[C@@H]3C)nc(N)c2c1C 8710816 HORSOVXRSQPPRO-VIFPVBQESA-N 403.533 2.489 0 40 HEAB CN(C)S(=O)(=O)c1cc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)ccc1Cl 9754473 ZHNMXWFDSXTINF-UHFFFAOYSA-N 420.878 2.008 0 40 HEAB COc1ccccc1NC(=O)c1cn(C)c2c(=O)n(Cc3ccccc3)c(=O)[nH]c12 9821320 ZORFJHCIHSCICS-UHFFFAOYSA-N 404.426 2.338 0 40 HEAB O=C([C@H]1COc2ccccc2C1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12797110 PERMNSHXHWNZQZ-MRXNPFEDSA-N 420.918 2.424 0 40 HEAB O=C(C1CCN(CN2C(=O)N[C@H](Cc3ccccc3)C2=O)CC1)N1CCCCCC1 12799210 YBWOSQBCYVQBHF-HXUWFJFHSA-N 412.534 2.222 0 40 HEAB CCOC(=O)[C@H]1CCCN(Cc2nc(CC(=O)Nc3ccccc3OC)no2)C1 12951095 QSLRYWFAZBRIHH-AWEZNQCLSA-N 402.451 2.035 0 40 HEAB CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NC2CCCCCC2)cc1 13375869 DDLGLIPUMBKRIQ-OALUTQOASA-N 415.577 2.337 0 40 HEAB O=CN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)CC1 13669130 XTRNMZBVHQSBFJ-UHFFFAOYSA-N 407.879 2.055 0 40 HEAB Cc1cccc(OCCN(C)C(=O)c2ccc(CN3C(=O)C(=O)N(C)C3=O)cc2)c1 14252707 KBCDCUAXQLDRMB-UHFFFAOYSA-N 409.442 2.067 0 40 HEAB Cc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)NCc3c(F)cccc3F)c2C)n1 16849713 GYRLYRGJRVUCMX-UHFFFAOYSA-N 401.417 2.408 0 40 HEAB COCCn1nnnc1[C@@H](c1ccccn1)N1CCN(c2cccc(C)c2C)CC1 19235629 DYXIQPILFZOLRE-OAQYLSRUSA-N 407.522 2.243 0 40 HEAB O=C(C[C@@H]1C=CCC1)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(Cc2cccnc2)C3)C1 19339503 XNSGMZKYRQOUHV-MJGOQNOKSA-N 419.529 2.395 0 40 HEAB CCCC(=O)N1CCC(c2nc([C@@H]3CC(=O)N(CCOC)C3)cc(N(C)C)n2)CC1 19697323 WSJPHTYRELGUFA-QGZVFWFLSA-N 417.554 2.011 0 40 HEAB O=C(NC1CCCCC1)c1ccc(=O)n(CC(=O)N(Cc2ccccn2)C2CC2)c1 19751594 UFBKQPCGWZRLLD-UHFFFAOYSA-N 408.502 2.497 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCN(CC(=O)N3CCCCCC3)CC2)c1C 22816586 TWOWDWDLWJVFLS-GOSISDBHSA-N 416.566 2.426 0 40 HEAB O=C(Cn1cccc2c(=O)n(Cc3ccccn3)c(=O)nc1-2)Nc1ccc(Cl)cc1 32615374 CZEXDEDVRCKXTE-UHFFFAOYSA-N 421.844 2.245 0 40 HEAB COc1ccc(-c2nc(CN3CCN(C(=O)C4=COCCO4)CC3)cs2)cc1 32760369 ISWJHNGDEXZKEU-UHFFFAOYSA-N 401.488 2.351 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)NC12CC3CC(CC(C3)C1)C2 36448925 ZJYGWTAPCMMVCQ-UHFFFAOYSA-N 417.575 2.078 0 40 HEAB O=C(NC1CC1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 37477884 QFZFIHIRDQMZEJ-FQEVSTJZSA-N 417.506 2.152 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 44787046 CWCFWTSWYJEGEF-QGZVFWFLSA-N 423.878 2.464 0 40 HEAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)N3CCCCC3)ccc2=O)c(C)c1 65237386 GOLFZNWKLLBVEF-UHFFFAOYSA-N 403.504 2.278 0 40 HEAB CCOC(=O)N1CCC(NC(=O)c2sccc2NC(=O)c2cnccn2)CC1 67335616 XSCVRBHBSBXLNV-UHFFFAOYSA-N 403.464 2.141 0 40 HEAB COc1cc(NC(=O)Cc2ccccc2C(=O)O)ccc1N1CCCS1(=O)=O 71284428 KYMPKFWNKQNTPN-UHFFFAOYSA-N 404.444 2.115 0 40 HEAB COc1ccc(C2=NC(C)(C)N(CC(=O)NCc3ccc4c(c3)OCO4)C2=O)cc1 71327838 FMHYBVUNOFUBIW-UHFFFAOYSA-N 409.442 2.108 0 40 HEAB O=C1N[C@@]2(COC3(CCN(C(=O)c4cnccn4)CC3)C2)Nc2ccc(Cl)cc21 72325478 APYZSIHVSKZGAJ-FQEVSTJZSA-N 413.865 2.077 0 40 HEAB CC(=O)N1CCN(C(=O)CCc2ccccc2)C[C@H](Cc2cc(N(C)C)ncn2)C1 72355111 FFGOUAZGHVCIQM-HXUWFJFHSA-N 409.534 2.025 0 40 HEAB COCCn1nnn(-c2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2)c1=O 77100119 LSIDENOLHNNUHD-UHFFFAOYSA-N 407.352 2.347 0 40 HEAB O=C(Nc1ccc([S@@](=O)C(F)(F)F)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1 79019401 ASTOCHPWFFPCDK-SUMNFNSASA-N 419.425 2.169 0 40 HEAB CCN1C[C@H]2C3(CCN(C(=O)Cc4ccc(OC)cc4)CC3)CC[C@@]2(C(=O)NC)C1 96143862 PYQXGRVCCVBDCS-GBXCKJPGSA-N 413.562 2.324 0 40 HEAB CS(=O)(=O)N1CCC[C@@H](C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)C1 104854088 GYOPTCAALPMNRI-HUUCEWRRSA-N 423.560 2.480 0 40 HEAB COc1ccccc1CNC(=O)[C@@H](C)N(c1cc(C)ccc1OC)S(C)(=O)=O 220332064 LBQBVSJADSLLNG-OAHLLOKOSA-N 406.504 2.483 0 40 HEAB CCOc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1C 224266465 VXGJEKSSSYVTHB-UHFFFAOYSA-N 406.504 2.453 0 40 HEAB O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)cc1 224428440 YXCZOZPOVVJSOG-UHFFFAOYSA-N 424.906 2.170 0 40 HEAB CS(=O)(=O)N[C@@H](CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1 225947222 KGHXYYVXIIVPCB-IBGZPJMESA-N 405.495 2.155 0 40 HEAB O=C(NCc1ccc2c(c1)CCCO2)[C@@H]1[C@H]2C=C[C@@]3(CN(C4CCCC4)C(=O)[C@H]13)O2 247478036 HYGNWPDSOIOGPV-YOEKFXIASA-N 408.498 2.352 0 40 HEAB COc1cc(C(=O)N2CCC[C@@H](CC(=O)NCCn3ccnc3)C2)c2ccccc2n1 257291116 QFSVJIOWNIOLKN-KRWDZBQOSA-N 421.501 2.499 0 40 HEAB CN1Cc2nnc(C(=O)NC3CCCCC3)n2C[C@@]12CCN(Cc1ccsc1)C2 306141631 WCMRHCGXGNMUBJ-NRFANRHFSA-N 414.579 2.492 0 40 HEAB CN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cnco3)CCO2)C1=O 643557553 XSUYXJCGNHZMCP-QFIPXVFZSA-N 413.474 2.150 0 40 HEAB O=C1[C@H](N2CCC(Cn3cnc4ccccc4c3=O)CC2)CCN1CC(F)(F)F 1776007947 OFRGNBSUAFVELQ-QGZVFWFLSA-N 408.424 2.272 0 40 HEAB Cc1cc(C)c2[nH]c(CCC(=O)N(C)C[C@@]3(O)CCN(c4ncccn4)C3)nc2c1 2037883895 BOXPVFWICKZMEK-QFIPXVFZSA-N 408.506 2.002 0 40 HEAB O=C(Cn1ccc(C(F)(F)F)n1)N1CCC[C@](O)(COc2ccc(F)cc2)C1 2037912901 CBALSEPQLAJTSF-QGZVFWFLSA-N 401.360 2.474 0 40 HEAB CCOc1ccccc1C(=O)N[C@H](C(=O)OCn1nnc2ccccc2c1=O)C(C)C 3280403 XANPEOAWYRVPMU-IBGZPJMESA-N 424.457 2.146 0 40 HEAB COCCCNC(=S)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 4133295 OEMGYKJXGZJCAU-GOSISDBHSA-N 419.547 2.429 0 40 HEAB CC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCOCC3)nnc12 4510079 DUEDULSQMRPOFI-UHFFFAOYSA-N 415.519 2.041 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N[C@@]3(CCCC[C@@H]3C)C1=O)CC2 5223276 UZJXCYUJDGGCOX-RCDICMHDSA-N 415.490 2.089 0 40 HEAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccccc3)c2)C[C@@H](C)O1 5938984 JLWGYPFIGCSTPD-IAGOWNOFSA-N 418.515 2.293 0 40 HEAB Cc1cc(NC(=O)Cc2c(C(=O)O)nnn2-c2ccc(Br)cc2)no1 6880733 SNRWIKNDPLINLW-UHFFFAOYSA-N 406.196 2.206 0 40 HEAB COc1ccc(C(C)(C)C)cc1NC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 7348887 RRJYROACVMOBJJ-AWEZNQCLSA-N 421.519 2.097 0 40 HEAB C[C@@H](NC(=O)CCn1nc(-c2cccs2)oc1=O)c1ccc(-n2cncn2)cc1 9336516 UHIHZJHXMOSBMG-CYBMUJFWSA-N 410.459 2.413 0 40 HEAB Cn1cccc1C(=O)NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccco1 9618861 XHFFNBVXJRNYEB-UHFFFAOYSA-N 422.470 2.369 0 40 HEAB CC[C@H](Cn1c(=O)oc2cccnc21)NC(=O)c1cc(OC)c(OC)c(OC)c1 12084939 RFXCTCDWXKYRFS-CYBMUJFWSA-N 401.419 2.224 0 40 HEAB COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccccc4OC)ccn3n2)cc1 12414457 NXWSNESRBNPQGT-UHFFFAOYSA-N 418.453 2.497 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(NNS(=O)(=O)c2ccccc2Cl)nc1 12558561 MAOYBIMGJUSGIA-UHFFFAOYSA-N 418.928 2.071 0 40 HEAB C[C@H](OC(=O)CC[C@@H]1NC(=O)NC1=O)C(=O)Nc1ccc(Oc2ccccc2)cc1 12800504 NXAKNGZUSJCNAT-GUYCJALGSA-N 411.414 2.337 0 40 HEAB C[C@H]1CCc2c(sc3ncnc(N4CCN(S(=O)(=O)N5CCCC5)CC4)c23)C1 12813691 CCCSPNOBQACIER-AWEZNQCLSA-N 421.592 2.279 0 40 HEAB CCc1ccc([C@H](CNC(=O)c2cc(S(=O)(=O)NC)ccc2C)N(C)C)cc1 13015654 CWKKTMFWTUIZEN-FQEVSTJZSA-N 403.548 2.498 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1n[nH]c(=O)c2ccccc12 13149701 OEPZQXLIKCTEMF-UHFFFAOYSA-N 424.438 2.247 0 40 HEAB O=C(NCC(=O)N1CCCCC1)c1cc(-c2cccnc2)c(N2CCOCC2)s1 13266287 RUBNOMZVPGVFQF-UHFFFAOYSA-N 414.531 2.389 0 40 HEAB O=C(NCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1)c1ccccc1 13691052 IJUYPUQRPDXGFZ-UHFFFAOYSA-N 423.469 2.065 0 40 HEAB C[C@]1(NC(=O)COc2ccc3c(c2)OC2(CCCCC2)CC3=O)CCS(=O)(=O)C1 13727495 MMCBIPMVXCPALL-FQEVSTJZSA-N 421.515 2.427 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2nc3ccccc3s2)c1 14825892 ZVPCFYJYRBCDOA-UHFFFAOYSA-N 420.516 2.127 0 40 HEAB COCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(N(C)C)cc2)nc(C)n1 15672632 ROUGEFYRIPTVCD-TYPHKJRUSA-N 423.561 2.458 0 40 HEAB biogenic,in-vitro Cc1nn(CC(=O)N2CCN(Cc3ccccc3)CC2)c(=O)c2cc3ccsc3n12 19288297 MAJLITHURULRFU-UHFFFAOYSA-N 421.526 2.364 0 40 HEAB C[C@H](CNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CC1)N2)N1CCOCC1 19456504 QGRSNKLOAPEECF-OSAQELSMSA-N 401.433 2.031 0 40 HEAB C[C@@H]1CCc2onc(C(=O)N3CCC[C@H](c4nc(O)c5c(n4)CCN(C)C5)C3)c2C1 19497117 FFVKRDIZNWKYLF-KGLIPLIRSA-N 411.506 2.303 0 40 HEAB COCCOc1ccc(CN2CCc3c(O)nc(-c4cnccn4)nc3C2)cc1OC 19593764 FHTSBOKJUNTQAO-UHFFFAOYSA-N 423.473 2.231 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)NCC(=O)NCc3ccccc3Cl)CC2=O)cc1 20720429 YVMROSJLYURNGA-HNNXBMFYSA-N 415.877 2.134 0 40 HEAB Cc1ccc(-n2nnnc2CN2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 21150924 FPVZGORUABPVGQ-UHFFFAOYSA-N 421.461 2.049 0 40 HEAB C[C@H](C(=O)Nc1cccc(Br)c1)N1CCN(CC(=O)N2CCCC2)CC1 22934918 PDVSSXORRCZEDN-OAHLLOKOSA-N 423.355 2.016 0 40 HEAB CCCc1noc(CCC(=O)N2CCN(Cc3nc(-c4ccsc4)no3)CC2)n1 23056373 XACPOGIUAIQUGG-UHFFFAOYSA-N 416.507 2.411 0 40 HEAB Cc1cccc(-n2ncc3c2N=C(O)C[C@]32C(=O)N(CC(N)=O)c3ccccc32)c1 32094028 ZUXXLWYWOFOUGP-JOCHJYFZSA-N 401.426 2.290 0 40 HEAB O=C(c1ccc(-c2nnco2)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 32727637 NUHYBWRXRCPBKD-UHFFFAOYSA-N 416.434 2.022 0 40 HEAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCN(C(C)=O)CC2)cc1 34872884 TVFRPQYLRHHGEL-UHFFFAOYSA-N 424.501 2.440 0 40 HEAB COCCN(CC(=O)Nc1c(F)cccc1F)Cc1nc2ccccc2c(=O)[nH]1 34898197 ZZVIYMYPMBYMLU-UHFFFAOYSA-N 402.401 2.288 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCN(C(=O)c3ccco3)CC2)c1C 36384796 AAWZHYGUOWCMHX-OAHLLOKOSA-N 401.463 2.430 0 40 HEAB CCOc1cc(CN2CCc3nc(-c4cccnc4)[nH]c(=O)c3C2)ccc1OCCO 57742425 FLZQEPWRFLOKDD-UHFFFAOYSA-N 422.485 2.160 0 40 HEAB CCCO[C@H]1CCCN(C(=O)CN2CC[C@H](c3cc(=O)n4c(n3)CCCCC4)C2)C1 72373111 QLUOKWVKBBPIPS-OALUTQOASA-N 416.566 2.177 0 40 HEAB NC(=O)[C@@]1(Cc2ccc(-c3ccc(F)cc3)cc2)CN(C(=O)[C@H]2CCCO2)CCO1 72389289 IUJNVTGRAXRHKB-NFBKMPQASA-N 412.461 2.297 0 40 HEAB Cc1nc(C)c(C(=O)N[C@@H](C)C(=O)N2Cc3ccccc3OC[C@H]2CN(C)C)s1 72394918 OKTHZXYHRLYAQS-WMLDXEAASA-N 416.547 2.230 0 40 HEAB O=C(CN1CC(c2nc(Cc3ccccc3)no2)C1)N1CCN(c2ccccc2)CC1 77190693 GGHSQKGDMBBHCB-UHFFFAOYSA-N 417.513 2.408 0 40 HEAB CCN1CCN(C(=O)[C@@H](C)N(C)CC2CCN(C(=O)Nc3ccccc3)CC2)CC1 95448082 LYDHVHRODJSGNP-LJQANCHMSA-N 415.582 2.415 0 40 HEAB C[C@H]1C[C@H]1C(=O)N1CCC2(CC1)C(=O)N(c1cnn(C)c1)CCN2Cc1ccccc1 96230357 HNFAXQMBNFBNQK-GHTZIAJQSA-N 421.545 2.286 0 40 HEAB CN1CCc2cc([C@H](O)CNC(=O)C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc21 96363000 QTPLZSARVOYHDD-QGZVFWFLSA-N 423.391 2.366 0 40 HEAB CCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H]2CC(C)(C)Oc3cc(OC)ccc32)C1 222616095 ZJIDLGHYJHXMHN-RHSMWYFYSA-N 410.536 2.475 0 40 HEAB COc1cccc(OCCNC(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)c1 223626382 UBPRQCJDSOQJRQ-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB COc1ccc(S(=O)(=O)N(C)c2cc(C(=O)N3CCN(C)CC3)ccc2C)cc1 224325504 NZJUNJGUMLZWFO-UHFFFAOYSA-N 417.531 2.216 0 40 HEAB Cc1cccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 224484014 KTBHSSYCTUDRJZ-IBGZPJMESA-N 404.488 2.026 0 40 HEAB CCSc1nnc(NC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)s1 225101607 VNHTUISELIYTKW-UHFFFAOYSA-N 402.523 2.063 0 40 HEAB Cc1ccc(OC[C@H](C)NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 225562584 RPAXEMOAFYWDPP-KRWDZBQOSA-N 418.515 2.213 0 40 HEAB NC(=O)c1ccc(-c2cccc([C@H]3CN(C(=O)Cc4ccccn4)CCO3)n2)cc1 257214108 CKNVWQUNBKIOJH-OAQYLSRUSA-N 402.454 2.385 0 40 HEAB COc1cccc(O[C@H]2CCN(C(=O)CN3Cc4ccccc4C3=O)CC[C@@H]2O)c1 257236039 HAOIEFVELKUNEG-SFTDATJTSA-N 410.470 2.082 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@@](COc3ccccc3)(CC(N)=O)C2)cc1 257317943 VLUYFIQVOPHEEG-OAQYLSRUSA-N 418.515 2.421 0 40 HEAB Cc1nc2ccccc2n1CCCC(=O)N1CC[C@H](O)[C@@H](NC(=O)C(C)C)CC1 257339058 ZAATWMDWDXPKFB-ICSRJNTNSA-N 400.523 2.249 0 40 HEAB OC[C@@H]1O[C@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@H](O)[C@H]1O 306122897 AHFWIQIYAXSLBA-AYZHRIAMSA-N 404.459 2.146 0 40 HEAB COc1ccc(CN2C[C@@H]3[C@@H](C2)N(C(C)C)S(=O)(=O)c2cccnc2N3C)cc1 306137101 QLLILXHJJLMYCS-RTBURBONSA-N 416.547 2.192 0 40 HEAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@H]3C2 408650425 FOJVZYWXZSCIRX-OJTNFQOHSA-N 408.248 2.437 0 40 HEAB CCS(=O)(=O)N(CC(=O)NCc1ccc(C)cc1)c1ccc2c(c1)OCCO2 408703658 VWSKVJWBODBYRT-UHFFFAOYSA-N 404.488 2.239 0 40 HEAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)N1CCCCC1 409208204 AGYCQNMRSJSBJX-UHFFFAOYSA-N 401.536 2.204 0 40 HEAB Cc1cc2c(cc1C)O[C@H](C(=O)NC[C@H]1CCn3ncc(C(=O)NC(C)C)c3C1)C2 577521204 RMBOWFKQMSVDCS-KKSFZXQISA-N 410.518 2.320 0 40 HEAB Cc1nc(CN2C(=O)C[C@H]3[C@@H]2CCN3Cc2ccnc(N3CCOCC3)c2)cs1 585109198 ZSIYCYZNAPFUSL-OALUTQOASA-N 413.547 2.059 0 40 HEAB O=C(N=c1[nH][nH]c2nc(O)ccc12)c1cc(O)nc2c(Br)cccc12 647760441 HAASDAMFIJIYDG-UHFFFAOYSA-N 400.192 2.354 0 40 HEAB Cc1cc(C)n(-c2cc(N3CCN(c4ncnc5cc(C)[nH]c45)CC3)nc(C)n2)n1 1889217916 PZUCJWLYBYCPMA-UHFFFAOYSA-N 403.494 2.494 0 40 HEAB O=c1ccc(N2CCN(Cc3n[nH]c4c3CCCC4)CC2)nn1Cc1ccccc1 2087045467 ZQMKPMNDZXCKHN-UHFFFAOYSA-N 404.518 2.216 0 40 HEAB CCc1ccc(CN2C[C@H](CN3C(=O)NC4(CCSCC4)C3=O)CC2=O)cc1 2298049116 HCLGUNQUYKMBLW-QGZVFWFLSA-N 401.532 2.415 0 40 HEAB COC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCC(=O)N1CCCCCC1 1058065 PMTLMFMMEPXHOP-IBGZPJMESA-N 417.531 2.434 0 40 HEAB CC(C)C[C@H](C(=O)OCn1nnc2ccccc2c1=O)N1C(=O)c2ccccc2C1=O 3355298 LCTBXINLYXGFGT-GOSISDBHSA-N 420.425 2.003 0 40 HEAB CCCCN1C(=O)S/C(=C\c2c(NCCCO)nc3ccccn3c2=O)C1=O 3640259 SZHLGQOZWUWWNG-OWBHPGMISA-N 402.476 2.325 0 40 HEAB CC(=O)Nc1cccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(C)cc3)c2=O)c1 4165833 VITQHTKZRZWFJD-UHFFFAOYSA-N 416.441 2.488 0 40 HEAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1 4351936 STAAHQNMNYKMRS-UHFFFAOYSA-N 412.398 2.153 0 40 HEAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)ccc21 4971415 MDDZIUXDSMBRLE-UHFFFAOYSA-N 400.456 2.193 0 40 HEAB O=C(N[C@@H]1CCS(=O)(=O)C1)/C(=C\c1ccccc1)NC(=O)c1ccccc1Cl 5002852 IJOMDSWOWLJFPN-GYZOOYGHSA-N 418.902 2.414 0 40 HEAB C[C@H](OC(=O)c1cn(C)c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1 5261554 IGJXILNIHIMKIW-LBPRGKRZSA-N 401.444 2.010 0 40 HEAB CNC(=O)c1ccsc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 5268577 KACNCXXORAXMFF-UHFFFAOYSA-N 413.546 2.209 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccncc3)C2)cc1C 5986689 RNQCJJJDTILCFK-QGZVFWFLSA-N 403.504 2.116 0 40 HEAB CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)cc2C)cc1 6044223 QZOVGLLGDUARRS-UHFFFAOYSA-N 405.501 2.255 0 40 HEAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2ccccc2F)c(=O)[nH]c1=O 6221644 ANUOQNPTTMFUPU-UHFFFAOYSA-N 400.410 2.498 0 40 HEAB CN(CC(=O)Nc1ccccc1N1CCOCC1)S(=O)(=O)/C=C/c1ccccc1 7986087 GVAIICNXHGLRCV-LFIBNONCSA-N 415.515 2.394 0 40 HEAB CN(C)S(=O)(=O)c1cccc(C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)c1 8291895 XSRUXWBWIGHVKW-GOSISDBHSA-N 402.472 2.114 0 40 HEAB O=C(NC1CCCCC1)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12 8297281 XHVJFCYGJVAUPH-RNIPGJKVSA-N 413.478 2.315 0 40 HEAB biogenic,in-vitro O=C(C[C@H]1CCS(=O)(=O)C1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 8428924 AMOYELBATGNBGG-OAHLLOKOSA-N 414.549 2.015 0 40 HEAB O=C(Nc1nc2c(s1)CCC[C@H]2C(=O)N1CCOCC1)c1ccc2c(c1)OCO2 9103560 CTDWVKXXJKYZAH-CYBMUJFWSA-N 415.471 2.403 0 40 HEAB COc1cccc(-n2nnc3c(N4CCN(C(=O)CC(C)(C)C)CC4)ncnc32)c1 9850597 BOBNIRXZCDXCNA-UHFFFAOYSA-N 409.494 2.304 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCCN1CCCCC1)c1cccc(C(F)(F)F)c1 10277982 WGFGSQWVCYKDEV-UHFFFAOYSA-N 421.485 2.464 0 40 HEAB Cc1cccc(N2CCN(S(=O)(=O)CCCNC(=O)Cc3cccs3)CC2)c1 11796695 MARMXOCUIMJBJO-UHFFFAOYSA-N 421.588 2.257 0 40 HEAB O=C(Nc1ccc(F)cc1F)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 12029934 HZVPLPBWFVDECI-CQSZACIVSA-N 415.439 2.178 0 40 HEAB CC(=O)N1Cc2cc(C)ccc2O[C@@]2(CCCN(C(=O)[C@@H](C)Cn3cncn3)C2)C1 12365375 CNXWVELAKQUPBO-HTAPYJJXSA-N 411.506 2.025 0 40 HEAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 12409030 CDRBFINKRNDMLI-OXJNMPFZSA-N 405.454 2.421 0 40 HEAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)c1ccc(NC(=O)C2CC2)s1 12912641 CIWNPHXXWLLYFP-UHFFFAOYSA-N 407.517 2.277 0 40 HEAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)c1 13117733 VXEFKXMOXMCNLA-UHFFFAOYSA-N 420.443 2.049 0 40 HEAB Cc1ccc(NC(=O)CN2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1C 15047741 GBQLROBNWWYEME-OAQYLSRUSA-N 409.486 2.368 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(C)n(C)c1=O 19131831 LQBPGENQAVWFCQ-UHFFFAOYSA-N 419.503 2.129 0 40 HEAB CCN1CC[C@]2(CCC1=O)C[C@H](NC(=O)CCCn1cncn1)c1ccccc1O2 19527076 COUUPZGLGKUFFW-PGRDOPGGSA-N 411.506 2.470 0 40 HEAB COCCC(=O)N1CCC[C@](Cc2ccccc2-c2cncnc2)(C(=O)N(C)C)C1 19579089 IRJXGKHPWQOWRO-HSZRJFAPSA-N 410.518 2.420 0 40 HEAB COc1cc(OC)c(OC)cc1CN1CCc2nc(-c3ccccn3)[nH]c(=O)c2CC1 19595008 VKNSFGWPKVJIAZ-UHFFFAOYSA-N 422.485 2.459 0 40 HEAB O=C(C1CCC1)N1CCC(N2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)CC1 19699450 YBPUSSZNYQPBGB-UHFFFAOYSA-N 424.545 2.364 0 40 HEAB Cc1nc([C@H]2CCCCN2C(=O)c2ccc(=O)n(C)c2)ncc1C(=O)N1CCCCC1 19765553 NNPYSVRTWCBDRD-LJQANCHMSA-N 423.517 2.477 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)N(C)Cc2ccccc2OC)Oc2ccccc21 20104775 JARGABMHHBRSSH-LJQANCHMSA-N 404.488 2.271 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 20106655 BVXXOWVODHSTHE-KRWDZBQOSA-N 404.444 2.029 0 40 HEAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2F)S(C)(=O)=O)cc1OC 20460240 GNTZQAGYKYRMEC-ZDUSSCGKSA-N 410.467 2.486 0 40 HEAB Cc1cccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1 22327692 KMPFGVHCCMOZOA-HNNXBMFYSA-N 424.544 2.042 0 40 HEAB O=C(COC(=O)CSc1nc2ccccc2o1)NCC(=O)Nc1ccc(F)cc1 23881578 JYDGSIQNNKREJI-UHFFFAOYSA-N 417.418 2.357 0 40 HEAB Cc1cccc(NC(=O)CN(C)C(=O)c2cccc(CN3C(=O)CNC3=O)c2)c1C 24863023 CDKUZWBVMKYFQX-UHFFFAOYSA-N 408.458 2.066 0 40 HEAB CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCC[C@H]21 33359806 HDACQVRGBOVJII-ZMHJYQQXSA-N 416.518 2.383 0 40 HEAB in-vitro COc1ccc(C(=O)N[C@@H](C(=O)OCc2cc(=O)n3ccsc3n2)C(C)C)cc1 39656410 LIRUYZVSYNDFPY-QGZVFWFLSA-N 415.471 2.262 0 40 HEAB CCCc1cc(C(=O)O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)[nH]n1 40050110 ROVHITNVCUPSNE-CYBMUJFWSA-N 422.507 2.105 0 40 HEAB C[C@H]1CN(Cc2ccc(C(=O)NCc3cccnc3-n3cncn3)cc2)C[C@@H](C)O1 40108953 ZHWXJRBQHFVAKG-CALCHBBNSA-N 406.490 2.202 0 40 HEAB CC(=O)c1ccc(N2CCN(CC(=O)N[C@@H](Cc3ccccc3)C(C)=O)CC2)cc1 57449719 OUNZJCXRFIRVEL-QHCPKHFHSA-N 407.514 2.328 0 40 HEAB Cc1cc2nc(SCC(=O)N3CCN(c4ccccc4F)CC3)[nH]c(=O)c2[nH]1 57521069 IBVBDMXMMHGBAN-UHFFFAOYSA-N 401.467 2.140 0 40 HEAB Cc1ccc(C(=O)N(C)C)cc1NC(=O)NCCCN1C(=O)NC2(CCCC2)C1=O 58282215 GEXKPQGPDKNMFT-UHFFFAOYSA-N 415.494 2.073 0 40 HEAB COC(=O)c1cc(S(=O)(=O)NCc2ccc(OC)c(OC)c2)cc(F)c1F 83960329 SDKQKBMZVCBEGC-UHFFFAOYSA-N 401.387 2.247 0 40 HEAB O=S(=O)(NC1CCN([C@@H]2CCC[C@@H]2O)CC1)c1cccc(Br)c1 95972953 XCXUIZRCIGPAOO-CVEARBPZSA-N 403.342 2.105 0 40 HEAB CC(C)n1c(CNC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)nc2ccccc21 96114690 PSIZRUPONNOSLL-KRWDZBQOSA-N 405.458 2.374 0 40 HEAB biogenic CCN1CC[C@]2(CN(CCOC)CC23CCN(C(=O)c2cccc(C)c2)CC3)C1=O 96262798 VQRKKERRYJCVJZ-DEOSSOPVSA-N 413.562 2.418 0 40 HEAB COc1ccc(N([C@H](C)C(=O)N2CCc3ccccc32)S(C)(=O)=O)cc1OC 220238370 DVLVTBGZURVVCD-CQSZACIVSA-N 404.488 2.448 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1cccc(F)c1 224413505 OTTWYLKHVWRKRQ-UHFFFAOYSA-N 422.478 2.427 0 40 HEAB COC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)c1 225549021 GALQMOKVAHFXIB-UHFFFAOYSA-N 408.501 2.454 0 40 HEAB COc1ccccc1[C@@H](C)NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C)ccc2O1 225673098 YVJWLNSVRMCVFS-KUHUBIRLSA-N 404.488 2.408 0 40 HEAB COc1cccc(OC)c1CNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 226071648 JBODYXAHFHLVHN-UHFFFAOYSA-N 418.515 2.421 0 40 HEAB O=C(c1cccc2c1OCCO2)N1C[C@]2(F)CN(Cc3ccccc3)C(=O)[C@]2(F)C1 306124486 BRAWJDGJQLDJLV-FGZHOGPDSA-N 414.408 2.373 0 40 HEAB COc1cccc(CC(=O)N2CC[C@@]3(COCC[C@@H]3NC(=O)N3CCCC3)C2)c1 306138100 RPBYBXVWDNKFMP-UGKGYDQZSA-N 401.507 2.051 0 40 HEAB CCN1CCC[C@@]2(CN(Cc3cccc(N4CCOCC4)n3)CC(F)(F)C2)C1=O 306144219 YZNGURQGLYUIBE-HXUWFJFHSA-N 408.493 2.388 0 40 HEAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 408559918 XDPUZQUNLQSVPY-UHFFFAOYSA-N 418.515 2.360 0 40 HEAB CN(C)CC(=O)N1CCC[C@](C)(c2ccc3c(N)c(C(=O)N(C)C)sc3n2)C1 585179641 ZFFHSGKJBCIASZ-FQEVSTJZSA-N 403.552 2.022 0 40 HEAB Cc1noc(C)c1CN1CC[C@H]2CC(=O)NC[C@H](O)C(C)(C)COCCC[C@H]2C1 1534612064 DZPDEDWCAVVAQQ-BJLQDIEVSA-N 407.555 2.433 0 40 HEAB O=C(Cn1nc2n(c1=O)C(=O)N(c1ccc(Cl)cc1)C2)NCc1cccc(F)c1 1547201105 KGOUCBMPGVVLDL-UHFFFAOYSA-N 415.812 2.142 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N(C)C1CN(c2ncnc(-c3ccccc3)c2F)C1 1775973295 LYEFXCZCNJICJF-UHFFFAOYSA-N 417.466 2.397 0 40 HEAB CCc1nnc2ccc(N3C[C@H]4CN(C(=O)Nc5ccc(OC)cc5)C[C@H]4C3)nn12 1888930300 QIFUHZLJACFSMR-GASCZTMLSA-N 407.478 2.295 0 40 HEAB Cn1c(CCCC(=O)NC[C@]2(O)CCCN(c3ccccn3)C2)nc2ccccc21 2037880090 XMVCTOFXVIWAKV-HSZRJFAPSA-N 407.518 2.439 0 40 HEAB CC(C)NC(=O)[C@@H](C)N1CCN(CC(=O)Nc2cccc(C(F)(F)F)c2)CC1 2086868747 ATKCCFCPFDHNCY-CQSZACIVSA-N 400.445 2.175 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 3977988 SYWHXTATXSMDSB-YQKAUVFSSA-N 422.493 2.445 0 40 HEAB COC(=O)[C@@H]1C[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]2N1C(=O)OC 4026693 AKYNJSOECBBYGA-NJAFHUGGSA-N 416.455 2.319 0 40 HEAB biogenic Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C)C(=O)NC(C)(C)C)c1 4191674 MPZCPGADQIJVLN-LBPRGKRZSA-N 417.535 2.391 0 40 HEAB CCCn1c(N)c(C(=O)COC(=O)c2cc3c(s2)CC[C@@H](CC)C3)c(=O)[nH]c1=O 4801238 MSHXCTYJQGJROC-LLVKDONJSA-N 419.503 2.145 0 40 HEAB COc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2cccnc2)cc1 4855283 LSUDOVKIWBAYKI-UHFFFAOYSA-N 411.487 2.289 0 40 HEAB COC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1 8277140 QCQHAXNSKYJLGV-SFHVURJKSA-N 410.536 2.108 0 40 HEAB CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 9332584 XDWSCOYZQNIZKJ-OALUTQOASA-N 423.469 2.089 0 40 HEAB biogenic CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)C1=O 9549205 USQDAVRZIYIFGU-WNSKOXEYSA-N 423.469 2.492 0 40 HEAB Cn1cc(C(=O)NCc2ccc3c(c2)OCO3)c2nn(-c3ccccc3)c(=O)c-2c1 9661329 JPKVTXOQVNMPQD-UHFFFAOYSA-N 402.410 2.335 0 40 HEAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2c(F)cccc2F)cc1 9796695 SMHANTMYDDWXFZ-MDZDMXLPSA-N 424.425 2.345 0 40 HEAB O=c1n(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ccccn12 9869746 IOXBAICDBGIKFW-UHFFFAOYSA-N 412.803 2.343 0 40 HEAB CCOC(=O)C1=C(COC(=O)[C@H](O)c2ccccc2)NC(=O)N[C@H]1c1ccccc1 10031453 XQFODTLCLHKGCA-RBUKOAKNSA-N 410.426 2.135 0 40 HEAB Cc1ccc(C)c(OCC(=O)OCC(=O)N2CCN(C(=O)c3cccs3)CC2)c1 10223691 AXOWEASZTAHBRG-UHFFFAOYSA-N 416.499 2.272 0 40 HEAB C[C@H]1CN(C(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)CCO1 10901160 URWDXNFMBOWQAN-AWEZNQCLSA-N 410.517 2.199 0 40 HEAB COc1ccc(OC)c(NC(=O)Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)c1 11666380 UPIMGQIZLBULNR-UHFFFAOYSA-N 423.404 2.353 0 40 HEAB Cc1ccc2nc(COc3ccc(C(=O)N(C)[C@@H]4CCS(=O)(=O)C4)cc3)cn2c1 11701957 LRYHFBRVYTVQAO-GOSISDBHSA-N 413.499 2.481 0 40 HEAB Cc1nn(C)c(C)c1CCC(=O)N[C@H](C)Cn1nc2c(C)cc3ccccc3n2c1=O 12146421 SRMUQUVMTJWQEF-OAHLLOKOSA-N 420.517 2.445 0 40 HEAB O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)Nc1ccccc1N1CCCC1 12593516 NELIHNUAYLWPEJ-UHFFFAOYSA-N 406.442 2.216 0 40 HEAB Cc1ccc(NS(=O)(=O)c2c(C)n[nH]c2C)cc1S(=O)(=O)N1CCCCC1 12631340 LRSZUGJOJJMMNE-UHFFFAOYSA-N 412.537 2.310 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(N)=O)C2)s1 12916683 ISHJHZHAEDWIPV-ZDUSSCGKSA-N 407.517 2.195 0 40 HEAB CCOc1ccc(C(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C)cc1 13027021 VDKSGGAKAYRIAS-QHCPKHFHSA-N 422.437 2.420 0 40 HEAB Cc1cc(Cl)ccc1OCC(=O)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 13041921 KRLCTYVRNBBDFV-HZPDHXFCSA-N 401.912 2.222 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc4ccccn34)C2)cc1 13689904 YBQWBSHMYLQRKF-MRXNPFEDSA-N 414.487 2.474 0 40 HEAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)OC)cc1 16691903 IEWCCCOQGWFEFG-UHFFFAOYSA-N 406.460 2.131 0 40 HEAB CCOC(=O)c1csc(NC(=O)c2ccc(=O)n(Cc3ccc(F)cc3)n2)n1 16848265 KDKAUFKWEGATET-UHFFFAOYSA-N 402.407 2.316 0 40 HEAB O=C(c1cccnc1O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 17188567 LLZXUGPOFOUGPE-UHFFFAOYSA-N 416.286 2.241 0 40 HEAB CCOc1ncc(C2(O)CCN(Cc3cnc(SC)nc3)CC2)c(OCC)n1 19531767 BZYGSTMHNBQJPA-UHFFFAOYSA-N 405.524 2.270 0 40 HEAB COc1ccc(CCS(=O)(=O)NC[C@H](c2ccsc2)N2CCN(C)CC2)cc1 20953711 VUFWTJIOAHYBAP-HXUWFJFHSA-N 423.604 2.207 0 40 HEAB CCOc1cccc(N(CC(=O)NCCc2ccc(OC)cc2)S(C)(=O)=O)c1 22385887 IXTBQCZKPJTDIX-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB C[C@@H](c1nc(N)nc(N(C)C)n1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 27372332 BUIAKVBHLOEBSI-LBPRGKRZSA-N 410.448 2.207 0 40 HEAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(S(=O)(=O)N1CCOCC1)CC2 32900008 XOOVUNRSQBTOMY-NRFANRHFSA-N 418.515 2.228 0 40 HEAB O=C(NC1CCN(C(=O)Nc2ccccc2)CC1)[C@H]1CC(=O)N(Cc2ccco2)C1 32904638 PDFYBFAPQYYLGZ-INIZCTEOSA-N 410.474 2.441 0 40 HEAB CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3cccc(Cl)c3)CN21 35442314 GMXQHGPHOGMZSY-OTWHNJEPSA-N 406.958 2.020 0 40 HEAB biogenic,in-vitro O=C(O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 35958733 VGORDRUIGKTDMY-BVIHXZOGSA-N 419.484 2.405 0 40 HEAB C=C1c2ccccc2C(=O)N1CC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 36395129 DBFMOBUMTBPMOM-UHFFFAOYSA-N 422.460 2.035 0 40 HEAB COc1ccc2c(c1)c(CN1CCC(N3C[C@H](C)O[C@H](C)C3)CC1)cn2CC(N)=O 36741487 FBQLRYYVPBUBAT-CALCHBBNSA-N 414.550 2.209 0 40 HEAB CCN(CC(=O)NCc1ccccc1OC)S(=O)(=O)c1cc(C)ccc1OC 39985713 GGFKOKJMVBPENY-UHFFFAOYSA-N 406.504 2.339 0 40 HEAB COC(=O)c1ccc(N2CCCC2)c(NC(=O)N2CCN(c3cnccn3)CC2)c1 43978210 ZZFQJCAHRGOBDV-UHFFFAOYSA-N 410.478 2.218 0 40 HEAB COCCOc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)CCC4)C2)cn1 48260242 CLUULTOQRSLLSX-LJQANCHMSA-N 409.486 2.265 0 40 HEAB Cc1ccc(OCCN(C)C(=O)CNC(=O)[C@H]2c3ccccc3C(=O)N2C2CC2)cc1 48314418 JKBNTDYMSIKNGT-JOCHJYFZSA-N 421.497 2.308 0 40 HEAB COc1cccc(N2C(=O)CN(CCCc3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)c1 57176032 OUFXVFJIYUPJDD-LEWJYISDSA-N 414.527 2.142 0 40 HEAB Cc1ccc2c(CC(=O)N[C@H]3CS(=O)(=O)C[C@H]3N3CCCCC3)coc2c1C 69981101 GUTZEMSETPCQCK-RBUKOAKNSA-N 404.532 2.360 0 40 HEAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)N1CCC(C(=O)N(C)C)CC1 71186453 VYIRZYXFOOWFRM-QGZVFWFLSA-N 421.925 2.280 0 40 HEAB CC[C@H](C)[C@@H](NC(=O)Cn1nc(-c2ccc(Br)cc2)ccc1=O)C(=O)O 71328785 VBUROAZMUCPPDO-APPDUMDISA-N 422.279 2.288 0 40 HEAB Cc1ccc(NCCCNC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2C)nc1 72290020 KAWRIUYGZDYETJ-UHFFFAOYSA-N 402.520 2.371 0 40 HEAB CCCCN(C)C(=O)CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O 72329704 WGOFUZRHBAOLEL-UHFFFAOYSA-N 413.434 2.050 0 40 HEAB O=C(CN1N=C(c2ccc(F)cc2)Cn2c(cc3ccccc32)C1=O)N1CCOCC1 72334562 YCPFIYWNMFQQGE-UHFFFAOYSA-N 420.444 2.499 0 40 HEAB O=C(Cn1cnc2c(F)cc(Br)cc2c1=O)N1CCO[C@H]2CCCC[C@H]21 79072929 BXGHUABYEXTOGP-CABCVRRESA-N 424.270 2.468 0 40 HEAB Cc1cn([C@H]2C[C@@H](OCc3ccccc3)[C@H](CO)O2)c(=O)n(Cc2ccccc2)c1=O 85408818 RKOYLANGNVFKEY-BHIFYINESA-N 422.481 2.232 0 40 HEAB COc1cc(Br)c(NC(=O)N2CCN(C[C@@H](C)O)[C@H](C)C2)cc1OC 89939166 PQSYHZYOPLMTAV-VXGBXAGGSA-N 416.316 2.385 0 40 HEAB O=C(Cn1cnc2ccccc2c1=O)N1CCC(Oc2cnc3ccccc3n2)CC1 90678257 RXASVKNCCOPETR-UHFFFAOYSA-N 415.453 2.410 0 40 HEAB C[C@H](C(=O)Nc1ccccc1OC(F)F)N1CCN(C(=O)Cc2ccccn2)CC1 95941277 QMRSCVLZUCMWOT-OAHLLOKOSA-N 418.444 2.397 0 40 HEAB CN1CCCN(C(=O)c2ccc3nnc([C@H]4CCN(Cc5ccccc5)C4)n3c2)CC1 96267523 ASRIAGHNMDSSGH-FQEVSTJZSA-N 418.545 2.497 0 40 HEAB CC1(C)[C@@H]2CC[C@]1(C)C(=O)N(CCCCN1CCN(c3cc[n+]([O-])cc3)CC1)C2=O 104058765 NGGHDEXGMMOXQL-AUSIDOKSSA-N 414.550 2.034 0 40 HEAB O=C(Cn1cnc2ccccc2c1=O)NC[C@@H]1CCCN1c1nc2ccccc2o1 206775562 TVZCPGMBWITASW-HNNXBMFYSA-N 403.442 2.323 0 40 HEAB COC(=O)c1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)c1 223390421 FQLJVLIWFMJVLB-UHFFFAOYSA-N 406.460 2.049 0 40 HEAB CCOC(=O)[C@H]1C[C@@]23C=C[C@@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@H]3C5 253505010 ONBDLKAADLMHFE-FVMAPIBCSA-N 411.498 2.479 0 40 HEAB biogenic,in-vitro Cc1c(Cl)cccc1S(=O)(=O)NC(=O)c1cccc(CS(C)(=O)=O)c1 257276029 NSCBTXWACHPNLQ-UHFFFAOYSA-N 401.893 2.312 0 40 HEAB NC(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCN2CCCC2=O)C1 257340488 ZGJKZEBBLUUNMW-OAQYLSRUSA-N 421.925 2.216 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)NCCOc2ccccc2Cl)Oc2ccccc21 260854518 ZGYVGENYYGXDQX-GOSISDBHSA-N 424.906 2.452 0 40 HEAB Cc1nc(COC[C@H]2CCN(C)C3(C2)CN(S(=O)(=O)C(F)(F)F)C3)cs1 306126016 DJKKFSZEKXAUEO-LBPRGKRZSA-N 413.487 2.214 0 40 HEAB COc1ccc(CCNC(=O)[C@H](C)N(c2ccccc2)S(C)(=O)=O)cc1OC 408907272 NVPYQBWTALWEMT-HNNXBMFYSA-N 406.504 2.217 0 40 HEAB Cn1ncc(C(=O)NCc2ccc(C(=O)N=c3cc[nH]cc3)cc2)c1-n1cccc1 530703322 ISROMTIFGHUFBG-UHFFFAOYSA-N 400.442 2.210 0 40 HEAB CC[C@H]1Oc2ccc(S(=O)(=O)NC(=O)c3cc4c(s3)CCC4)cc2NC1=O 585280705 ABHHBNZWISWYFI-CYBMUJFWSA-N 406.485 2.465 0 40 HEAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1NC(=O)c1cc(=O)c2ccc(F)cc2o1 1117112403 JRDQPNWDPXJTJC-CYBMUJFWSA-N 419.434 2.357 0 40 HEAB Cc1c(C(=O)NC[C@@H]2CC(=O)N(Cc3ccccc3)C2)nnn1-c1cccc(F)c1 1889256249 LLLXBXYVXICMKO-KRWDZBQOSA-N 407.449 2.493 0 40 HEAB O=C1CN(C2CCN(c3ncc(Br)cn3)CC2)C(=O)N1CC(F)(F)F 2298042986 RFMVBWAYDJYKAU-UHFFFAOYSA-N 422.205 2.034 0 40 HEAB CC1(C)Cc2c(sc3c2c(=O)n(-c2ccc(Cl)cc2)c(=O)n3CC(N)=O)CO1 2215661 AQOQYFKBUHJHMU-UHFFFAOYSA-N 419.890 2.204 0 40 HEAB CC[C@H](C)C(=O)O[C@@H]1C[C@H](O)C=C2C=C[C@@H](C)[C@@H](CC[C@H](O)C[C@H](O)CC(=O)O)[C@@H]21 3831356 TUZYXOIXSAXUGO-DVIUFZNKSA-N 424.534 2.440 0 40 HEAB CCOC(=O)CCn1c(=O)c2c(nc3n(-c4cccc(C)c4)c(C)c(C)n23)n(C)c1=O 4250759 FTWQNMAVAUVVQS-UHFFFAOYSA-N 423.473 2.017 0 40 HEAB C[C@H](OC(=O)Cn1nc(O)c2ccccc2c1=O)C(=O)Nc1cccc(Cl)c1 4407059 OKHSSNKPXJNRFW-NSHDSACASA-N 401.806 2.326 0 40 HEAB Cc1ccc2c(=O)cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)oc2c1C 5350553 BSOGIALCDDRFAN-UHFFFAOYSA-N 400.456 2.030 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccccc1C 6451776 ACNDFNHFWSEXTI-UHFFFAOYSA-N 420.487 2.042 0 40 HEAB CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C(=O)c2c(C)[nH]c3ccccc23)n1 7419923 KJMJAWHXCCOLSO-UHFFFAOYSA-N 404.430 2.438 0 40 HEAB CCCN(C(=O)[C@H](C)Oc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8391178 RHAPVUVNXXNKDT-INIZCTEOSA-N 422.485 2.378 0 40 HEAB CCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(Br)cc1)C1=C(COC1=O)N2 9222800 JWBXVOPRPYNQAT-GFCCVEGCSA-N 418.247 2.077 0 40 HEAB Cc1ccnc2nc(C(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3Cl)nn12 9509736 LHDNZSHBDNNPCS-UHFFFAOYSA-N 420.882 2.123 0 40 HEAB COc1ccc([C@H](CNC(=O)Cn2ncc(=O)c3ccccc32)N2CCCC2)cc1 9613680 HILGCDVQMRUOJP-NRFANRHFSA-N 406.486 2.358 0 40 HEAB Cc1cc(N2CCN(C(=O)CCN3C(=O)COc4ccccc43)CC2)nc(C(C)C)n1 11077451 IKELIBGFAUCARZ-UHFFFAOYSA-N 423.517 2.373 0 40 HEAB NC(=O)c1cc2ccccc2nc1C1CCN(C(=O)CCCN2CCCC2=O)CC1 12254643 PWWGECDHPGQYKN-UHFFFAOYSA-N 408.502 2.442 0 40 HEAB Cn1cnc2c1c(=O)n(CCCSc1nc3ccc(Cl)cc3[nH]1)c(=O)n2C 12535020 VBRTXTNURMZUGZ-UHFFFAOYSA-N 404.883 2.146 0 40 HEAB Cc1ccc(NC(=O)CN(C)C(=O)CN(C)S(=O)(=O)c2ccc(C)c(C)c2)cc1 12982041 IVOUVUDEELWCGP-UHFFFAOYSA-N 417.531 2.329 0 40 HEAB C[C@@H](NC(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 12992140 RKIOMBKDMNPGKU-QGZVFWFLSA-N 419.522 2.400 0 40 HEAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N3CCN(C=O)CC3)ccc2C)c1 13675084 MWRWCECFMHVCON-UHFFFAOYSA-N 415.515 2.327 0 40 HEAB COc1ccccc1-n1nnnc1S[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2 14076901 IDVZVFSKOXPVRB-LBPRGKRZSA-N 413.459 2.197 0 40 HEAB NC(=O)[C@@H]1CN(C(=O)c2ccc(Cn3nnc4ccccc43)cc2)c2ccccc2O1 14181070 UAEWZFNITRUBPZ-NRFANRHFSA-N 413.437 2.373 0 40 HEAB CC(C)CCNC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 15499869 ALBJFSXMLQLZOE-UHFFFAOYSA-N 419.341 2.246 0 40 HEAB CC(C)N1CCc2nc3cc(C(=O)N4CCCC[C@@H]4CCO)ccc3c(=O)n2CC1 19448601 PRRXDRCZLBNZDZ-GOSISDBHSA-N 412.534 2.040 0 40 HEAB Nc1nc(COC(=O)C2CCN(C(=O)c3ccco3)CC2)nc(Nc2ccccc2)n1 19483879 CTTQSVUGNYOLNJ-UHFFFAOYSA-N 422.445 2.386 0 40 HEAB CN1CCc2nc(NC(=O)c3ccc(OCCN4CCCC4=O)cc3)sc2C1 19664476 DVYINNSVAXBGNA-UHFFFAOYSA-N 400.504 2.385 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)Cc2nc([C@H]3CCCNC3)cc(N(C)C)n2)cc1C 19710042 HYRNXVSXDRFJJD-KRWDZBQOSA-N 417.579 2.447 0 40 HEAB COc1ccc2c(c1)c(C[C@H](C)NC(=O)c1cc(C)nc(N3CCOCC3)n1)cn2C 19718722 LIJCDDDEKPLURG-HNNXBMFYSA-N 423.517 2.483 0 40 HEAB COCC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc21 21756788 VXBSSXYVYPBPPO-UHFFFAOYSA-N 418.471 2.184 0 40 HEAB O=C1CN(C(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccccc2N1 23824777 LCYJBHGTIORGAB-UHFFFAOYSA-N 419.407 2.208 0 40 HEAB CC(C)(CO)N(Cc1nc(O)c2sccc2n1)Cc1nc2ccsc2c(=O)[nH]1 23846553 KUSDHLUJECHKFA-UHFFFAOYSA-N 417.516 2.468 0 40 HEAB C[C@H]1C(=O)N(C[C@@H](O)COCc2ccc3c(c2)OCO3)C(=O)N1c1ccc(F)cc1 32750997 UVSMLZHRBKWLDL-SUMWQHHRSA-N 416.405 2.289 0 40 HEAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)/C=C/c2cnn(C)c2)CC1 32754710 ACKQUHRMQLVRPE-IHHMQQGQSA-N 402.882 2.145 0 40 HEAB CSc1cccc(NC(=O)C(=O)NCCN2CCN(c3ccccc3F)CC2)c1 56997981 RGYIXNXUSVSBQQ-UHFFFAOYSA-N 416.522 2.425 0 40 HEAB CCN(CC)C(=O)Cn1nc2c(-c3nc(-c4ccc(C)cc4)no3)cccn2c1=O 57503401 GAKBLHGCPFZANP-UHFFFAOYSA-N 406.446 2.390 0 40 HEAB O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21)Nc1cccnc1Cl 67239738 VGFMSDCJVBVBHO-UHFFFAOYSA-N 410.817 2.492 0 40 HEAB CCOC(=O)C1=C(CN2CCCC2)NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 67286673 NXIOEXSOHOZZLO-IBGZPJMESA-N 403.479 2.361 0 40 HEAB CCCN1CCc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)nc(O)c2C1 67291855 FJEQLCBBAATUDU-UHFFFAOYSA-N 416.503 2.088 0 40 HEAB CC(C)n1cc(CCC(=O)N2CCN(S(=O)(=O)N(C)C)CC2)c2ccccc21 79482059 OXFWUSGHTSVRPA-UHFFFAOYSA-N 406.552 2.105 0 40 HEAB CC(C)NC(=O)CN(C)C1CCN(C(=O)c2cccc(NC(=O)[C@@H]3C[C@@H]3C)c2)CC1 95432326 WAXKNGLMEBKUAP-OXJNMPFZSA-N 414.550 2.342 0 40 HEAB COc1ccc(S(=O)(=O)C2CN(C(=O)NCc3ccc(OC)c(OC)c3)C2)cc1 96121892 KLHQMSUWZXDZGU-UHFFFAOYSA-N 420.487 2.080 0 40 HEAB COc1ccccc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21 101416157 SWZGJZOFSOIGSX-IRXDYDNUSA-N 413.821 2.281 0 40 HEAB O=C(COC(=O)C1C[C@H]2CCC[C@H](C1)C2=O)NC(=O)c1ccc(OC(F)F)cc1 102538652 IIEXVUZAXMLWKF-CHWSQXEVSA-N 409.385 2.483 0 40 HEAB CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 223049046 TXSOMJKACZCNIB-QHCPKHFHSA-N 409.530 2.095 0 40 HEAB COc1ccc(CN2[C@H]3CC[C@H]2c2cnc(N4CCC[C@@H](CO)C4)nc2C3)cc1CO 247918250 WWWQSJQIJSCLJM-LZNRXBQRSA-N 424.545 2.448 0 40 HEAB Cc1nc(C(=O)N2CCN(C)[C@H](C(=O)Nc3ccc4c(c3)c(C)c(C)n4C)C2)co1 257233753 GQOVRZWDPFURGI-FQEVSTJZSA-N 409.490 2.486 0 40 HEAB CC(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@H](O)[C@@H](N(C)C(=O)c2ccccc2)C1 257305679 SRADTOMIWQCMBY-ZPFZUWPUSA-N 410.514 2.107 0 40 HEAB NC(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCCn2cncn2)C1 257312951 UQJWOUDGFLRNRQ-FQEVSTJZSA-N 419.913 2.275 0 40 HEAB CN1CCN(Cc2ccccc2)C[C@H]1c1nnc2ccc(C(=O)N3CCCC3)cn12 306143711 YKCYLQGNZHABIU-FQEVSTJZSA-N 404.518 2.454 0 40 HEAB Cc1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1NC(=O)c1ccccc1 408624711 RHAWYXVKQOSEHX-UHFFFAOYSA-N 401.488 2.133 0 40 HEAB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)N[C@H](C)c3ccccc3)CC2=O)cc1 408652137 FKEVCSSGAGSPJU-CRAIPNDOSA-N 424.453 2.247 0 40 HEAB CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3cccc(Cl)c3)CC2)CC1 409022137 FYIMHVYFZQYDEC-UHFFFAOYSA-N 407.898 2.493 0 40 HEAB O=C1[C@@H](NS(=O)(=O)C[C@@H]2CCCCO2)CCN1c1cccc(OC(F)(F)F)c1 512172533 YZNURIDLEGZKPI-GJZGRUSLSA-N 422.425 2.179 0 40 HEAB CCOC(=O)c1c(NC(=O)N(C)[C@H]2CCNC2=O)sc(C(=O)N(CC)CC)c1C 536255267 XZMOCRUHBDYKHV-LBPRGKRZSA-N 424.523 2.067 0 40 HEAB O=C(NCC1CCCCC1)c1nnc2n1CCN1CCN(C(=O)c3ccccc3)C[C@@H]21 585109936 PMPYQVVMBNOLMB-IBGZPJMESA-N 422.533 2.101 0 40 HEAB COC(=O)CS(=O)(=O)C1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 585302107 OHNADULNIIJEIU-UHFFFAOYSA-N 415.511 2.397 0 40 HEAB C[C@@H]1C[C@H]2CN(c3ncnc4c3cnn4C)C[C@@H]2N1c1nccc(C(F)(F)F)n1 1888880024 LRVSUSBQWJBINW-MDZLAQPJSA-N 404.400 2.276 0 40 HEAB CCn1cnc2c(N3C[C@H]4CN(C(=O)c5ccc(N(C)C)cc5)C[C@H]4C3)ncnc21 1888918227 DDJUGWXKESIJJZ-CALCHBBNSA-N 405.506 2.121 0 40 HEAB CCc1nnc2ccc(N3C[C@@H]4CN(C(=O)[C@@H](C)Oc5ccccc5)C[C@H]4C3)nn12 1888921657 NXOPQUSIWHLZDX-BRWVUGGUSA-N 406.490 2.049 0 40 HEAB COCCn1cnc2c(N3C[C@H]4CN(C(=O)Nc5ccccc5)C[C@H]4C3)ncnc21 1888930539 POHMGOYAEFLJNK-IYBDPMFKSA-N 407.478 2.073 0 40 HEAB COCCN1C(=O)N(c2ccc(F)cc2)S(=O)(=O)c2ccc(C(=O)OC)cc21 1889043937 ZTQVMXOXTJPESB-UHFFFAOYSA-N 408.407 2.394 0 40 HEAB CC(C)(C)NC(=O)NC(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2Cl)C1=O 3595007 PBQVFGSTJFGXRL-QGZVFWFLSA-N 415.277 2.385 0 40 HEAB Cc1ccc(CSCCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 3644882 OXMHMMXDCBZTQG-UHFFFAOYSA-N 404.513 2.189 0 40 HEAB COCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cccc(Cl)c2C)n(C)c1=O 4249486 XXPKJWMNFOPOMP-GFCCVEGCSA-N 417.897 2.293 0 40 HEAB CCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OC)cc2OC)n(C)c1=O 4249493 JWELZTGMDTVXOD-CYBMUJFWSA-N 413.478 2.112 0 40 HEAB CCOCCCn1c(C)cn2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc12 4370730 VOHOCRBLUPOZIQ-UHFFFAOYSA-N 413.453 2.072 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O[C@@H](C)C(=O)NC1CC1 4996800 XUKCSUCZTJWKAG-AWEZNQCLSA-N 424.519 2.084 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1C 5229350 PQCFSLPKFSQNIU-ITQYTPKQSA-N 424.563 2.454 0 40 HEAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 5232322 NWJNDUZZNFGNAB-CSBKYJRVSA-N 412.442 2.099 0 40 HEAB COc1cccc(CN(C)CN2C(=O)NC3(CC(C)(C)NC(C)(C)C3)C2=O)c1OC 6552271 UGTUBMXHDKFYGK-UHFFFAOYSA-N 418.538 2.324 0 40 HEAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1)Nc1ccccc1Cl 8036652 HRFZWCWEAWEMEO-CQSZACIVSA-N 415.833 2.015 0 40 HEAB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(F)cc3)CC2=O)cc1 8038680 XYTRBGDLFGOVFA-CQSZACIVSA-N 414.389 2.147 0 40 HEAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCCO3)C1=O 8328772 FQVQQEUWUCFEDV-OAQYLSRUSA-N 413.405 2.393 0 40 HEAB CN(C)CCCn1cc2c(c1-c1cccc(Br)c1)c(=O)n(C)c(=O)n2C 9419741 FAEBWASZTGIKQE-UHFFFAOYSA-N 419.323 2.420 0 40 HEAB CS(=O)(=O)c1ccc2nc(NC(=O)Cn3cnc4ccccc4c3=O)sc2c1 9508592 BZTAGSLGQQOFNW-UHFFFAOYSA-N 414.468 2.048 0 40 HEAB CCc1ccccc1N1C[C@@H](C(=O)NCc2cccc(NS(C)(=O)=O)c2)CC1=O 11359796 COFFSDIKHSFBKA-KRWDZBQOSA-N 415.515 2.290 0 40 HEAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@@H](NC(=O)[C@@H]2CCS(=O)(=O)C2)C1 12221150 QSOCQHZRKXRGDF-PBHICJAKSA-N 400.504 2.103 0 40 HEAB CNS(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N(C)[C@@H](C)c2ccccc2)cc1 12644953 SLJAADNIVLFWGF-UKYUDJEDSA-N 416.499 2.371 0 40 HEAB CCC(=O)N1N/C(=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)C[C@H]1c1cccs1 13591380 MNSDUYMGXCQADP-LSVCFVEQSA-N 424.482 2.469 0 40 HEAB C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(S(N)(=O)=O)cc1 14129642 IWFVSVYNVPAQSF-SNVBAGLBSA-N 408.423 2.392 0 40 HEAB COc1ccc(CNC(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)cc1 15843094 DXVNIDYGOVBOIH-UHFFFAOYSA-N 402.472 2.328 0 40 HEAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1cc(F)cc(F)c1 16305499 LWOSAXFAIKADEI-UHFFFAOYSA-N 412.414 2.433 0 40 HEAB Cc1cc(C(=O)OCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)c(C)n1C1CC1 16695214 OPWFGVBEPVQFHE-KRWDZBQOSA-N 410.536 2.268 0 40 HEAB O=c1c2cnn([C@H]3CCS(=O)(=O)C3)c2ncn1Cc1ccc(Cl)cc1Cl 16849824 AUIYENQAWRHKFC-LBPRGKRZSA-N 413.286 2.308 0 40 HEAB CC(=O)N[C@H]1C[C@@H](c2ccccc2NC(=O)CCn2cnnn2)O[C@@H](C(C)C)C1 19712182 KQGZWDGEDHTURR-LZQZEXGQSA-N 400.483 2.083 0 40 HEAB Cn1c(-c2ccccc2)cnc1NC(=O)C1CN(S(=O)(=O)c2ccc(F)cc2)C1 19747227 LGNGXBPOGWOYCP-UHFFFAOYSA-N 414.462 2.485 0 40 HEAB COCCN1CNC2=N[C@@H](c3ccc(OC)c(OC)c3)n3c(nc4ccccc43)N2C1 20101737 HMEDAZSYGGGDAO-HXUWFJFHSA-N 422.489 2.243 0 40 HEAB Cc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)c(C)c1 20236741 JCRIZEJUVJHPNP-UHFFFAOYSA-N 415.559 2.414 0 40 HEAB O=CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)CC1 20459584 ZRKHOTXLMGWFBZ-UHFFFAOYSA-N 407.879 2.055 0 40 HEAB C[C@@H]1[C@@H](NS(C)(=O)=O)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC(C)(C)C)[C@H](O)[C@@H]12 20467361 RTTAZMJLXJBDQF-SVELIZGLSA-N 402.601 2.278 0 40 HEAB biogenic,in-vitro COc1ccc(N2C[C@H](C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)CC2=O)cc1 20734668 GHTFQMNZBNHZAI-OAHLLOKOSA-N 403.479 2.127 0 40 HEAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)NCCCOC(C)C 22252952 AAAJRIUOCREPRI-UHFFFAOYSA-N 402.513 2.035 0 40 HEAB COc1ccc([C@H](CNC(=O)c2ccc3c(c2)CCN3C(C)=O)N2CCOCC2)cc1 22686793 OOCYKUIXXSKNNH-QHCPKHFHSA-N 423.513 2.408 0 40 HEAB CCOc1ccc(-n2ncc(C(=O)O[C@@H](C)C(=O)NCc3ccccc3)c2C)nn1 23571318 WAMHNNTXSXSUIJ-HNNXBMFYSA-N 409.446 2.231 0 40 HEAB COc1ccc(-c2cc(NC(=O)Cn3ccc(=O)[nH]c3=O)ccc2OC(F)F)cc1 27378435 OEASHFRDPSXADK-UHFFFAOYSA-N 417.368 2.452 0 40 HEAB O=C(COc1ccccc1)N1CCN(c2ncnc3cc4c(cc23)OCCO4)CC1 28556235 WNIZTERJOYZXDD-UHFFFAOYSA-N 406.442 2.129 0 40 HEAB Cn1c(C(=O)NCCNC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)cc2ccccc21 32095567 MWIRBYVWCYLTSS-QGZVFWFLSA-N 404.470 2.077 0 40 HEAB C[C@@H](NC(=O)Cn1c(=O)[nH]c(=O)c2ccccc21)c1ccc(OC(F)(F)F)cc1 32828335 MIEVDCMICNABDA-LLVKDONJSA-N 407.348 2.466 0 40 HEAB Cc1cc(C)n(C[C@@H](C)CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)o2)n1 40142500 AQYHLFQEDYJVET-AWEZNQCLSA-N 408.524 2.334 0 40 HEAB COc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCCC[C@@H]3C)[nH]c(=O)c21 40390319 VHSPQNJRNIOPLK-STQMWFEESA-N 411.462 2.222 0 40 HEAB C[C@@H]1CCCN(CCCCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C1 48325948 QOODKMAVZLNLSA-QUCCMNQESA-N 407.580 2.468 0 40 HEAB O=C(CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1)Nc1cccc(F)c1 57520287 ANNCESSNRQWMMA-UHFFFAOYSA-N 412.450 2.424 0 40 HEAB CCC(C)(C)n1nnnc1[C@H](c1cccc(OC)c1OC)N1CCC(C(N)=O)CC1 57669971 DDBFTIRVAYGXDD-KRWDZBQOSA-N 416.526 2.122 0 40 HEAB CC(C)(C)OC(=O)NCCNC(=O)[C@@H]1CCCN(C(=O)c2n[nH]c3ccccc23)C1 60241048 DRFYHINRWROCOJ-CQSZACIVSA-N 415.494 2.056 0 40 HEAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)NC3CCCC3)C3=C2C(=O)OC3)cc1 71326815 PJINMBOJFOOWIT-SFHVURJKSA-N 401.488 2.345 0 40 HEAB Cc1csc(=O)n1CCN1CCN([C@H]2CCCN(c3ccccc3)C2=O)CC1 95999740 JENYYUNPHUUSIW-IBGZPJMESA-N 400.548 2.031 0 40 HEAB COC(=O)C[C@H](c1ccc(OC)c(OC)c1OC)c1c(O)nc2ccccn2c1=O 96115539 AQCQAUNZLMLICN-CYBMUJFWSA-N 414.414 2.121 0 40 HEAB biogenic CCc1ccc(NC(=O)N2CCC3(CC2)O[C@@H](C(=O)N(C)C)Cn2ccnc23)cc1 96144825 POPAVKRJIHMBSK-GOSISDBHSA-N 411.506 2.456 0 40 HEAB COc1cccc(CN2CCC[C@@]3(CCN(S(=O)(=O)c4cn(C)cn4)C3)C2)c1 96215609 OJOYOAGEZLFRMT-HXUWFJFHSA-N 404.536 2.106 0 40 HEAB COCCN(C)C[C@H]1CO[C@]2(CCCN(C(=O)c3nn(C)c4ccccc34)C2)C1 96228493 RKVOSAMHVZNAQF-HTAPYJJXSA-N 400.523 2.163 0 40 HEAB C[C@H](CO)NC(=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1 97203035 CARJHXPUAXUJOE-LLVKDONJSA-N 413.293 2.361 0 40 HEAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C1=O)Nc1ccc(Br)cc1 102590037 UDQFCAHSZTVWRL-JDEPPNLYSA-N 401.260 2.441 0 40 HEAB CCN1CC[C@]2(CN(CCOC)CC23CCN(C(=O)Cc2ccsc2)CC3)C1=O 103475241 JTRZBDVBXNDVFP-QFIPXVFZSA-N 419.591 2.100 0 40 HEAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NC[C@H]1CN2CCC[C@H]2CO1 106166919 DIMZZKBXXKBDTL-ROUUACIJSA-N 407.518 2.411 0 40 HEAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCC2)c1)c1ccccc1 224598176 PYGRAKJSPBUYST-UHFFFAOYSA-N 401.532 2.365 0 40 HEAB CCOC(=O)c1ccc(NC(=O)C[C@@H](NS(C)(=O)=O)c2ccc(OC)cc2)cc1 225956461 BIONEHIPGXNSDW-GOSISDBHSA-N 420.487 2.491 0 40 HEAB CN(C)CCN(CC1(c2ccc(Cl)cc2Cl)CC1)[C@@H]1CS(=O)(=O)C[C@H]1O 248039285 VHNRYGFZHVFUCZ-IAGOWNOFSA-N 421.390 2.047 0 40 HEAB C[C@@H](C(=O)N1CC[C@H](O)[C@H](C)C1)N1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2 253375913 RJUSOJOCUFRIKH-RBJIPABNSA-N 414.502 2.021 0 40 HEAB CC(=O)Nc1cc(CCC2CCN(C(=O)C3CCN(C(C)=O)CC3)CC2)ccn1 257271874 NADLUIWOJMORMH-UHFFFAOYSA-N 400.523 2.470 0 40 HEAB c1ccc(Nc2ncnc3c2nnn3C[C@H]2CN(Cc3ccccn3)CCO2)cc1 306126546 DYWCMOTXXVOHTC-GOSISDBHSA-N 402.462 2.261 0 40 HEAB Cc1ccccc1CCC(=O)N1CCC2(CC1)C[C@H](CNS(=O)(=O)C1CC1)O2 306137256 QQQGBVJOXNEBQT-GOSISDBHSA-N 406.548 2.160 0 40 HEAB O=C1N(Cc2ccncc2)CCO[C@@]12CN(Cc1cccnc1)C[C@H]2c1cccnc1 306138946 SLIWMGSEEOHSOD-LADGPHEKSA-N 415.497 2.269 0 40 HEAB COC[C@H](C)NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 408630021 MJBFGZXHRZNEFC-VIFPVBQESA-N 402.822 2.276 0 40 HEAB O=C(COC(=O)[C@H]1[C@H]2C(=O)O[C@H]3C[C@H]1C[C@@H]32)c1ccc(OC(=O)C(F)(F)F)cc1 408668875 RFLQIELMIPHKGB-BUNRJADRSA-N 412.316 2.078 0 40 HEAB COc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OC 408701695 CYEFDILEOPMUHX-UHFFFAOYSA-N 404.488 2.418 0 40 HEAB CCCCNC(=O)CSC(Nc1ccc(C)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 409371559 XEHYXMAGBQFITH-UHFFFAOYSA-N 418.519 2.318 0 40 HEAB O=C1COc2ncc(C(=O)N3CCC[C@@H](NC(=O)c4cc5ccccc5o4)C3)cc2N1 539975083 YAYOAMUPAMPXIL-OAHLLOKOSA-N 420.425 2.193 0 40 HEAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CCN([C@@H]2CCS(=O)(=O)C2)CC1 575606943 HOHGJXLEOIDNMY-MRXNPFEDSA-N 414.955 2.265 0 40 HEAB COc1c2c(c(CNC(=O)c3ccc(Cl)nc3)c3c1C(=O)N(C)CC3)OCO2 604404787 KXRYKPMTGMZCKJ-UHFFFAOYSA-N 403.822 2.030 0 40 HEAB biogenic CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(Cc1ccnn1C)CC2 1549166480 FKKJAAJMANDPNE-NRFANRHFSA-N 423.561 2.491 0 40 HEAB O=c1nc2s/c(=C/C3=Cc4ccccc4OC3)c(=O)n2nc1Cc1ccc(F)cc1 703718 SKBZPTFUCHWMHO-YBFXNURJSA-N 419.437 2.217 0 40 HEAB CC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cc1 815566 GITJUBDPCOOXQH-SFHVURJKSA-N 417.487 2.355 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc3ccccn23)c1 1085981 VQZRSGJSJROCCC-UHFFFAOYSA-N 400.416 2.033 0 40 HEAB Cc1ccc(C)c(NC(=O)Cn2nnc(-c3cc(Cl)ccc3-n3cnnn3)n2)c1 1361449 GJFOXNRZDPMZCK-UHFFFAOYSA-N 409.841 2.225 0 40 HEAB Cc1ccc(-c2nnn(CC(=O)Nc3ccc(F)c(Cl)c3)n2)c(-n2cnnn2)c1 1361489 BLMHDWKJIYTSBN-UHFFFAOYSA-N 413.804 2.055 0 40 HEAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](Cc3ccccc3)N1C(SCC(N)=O)=N2 1399034 JWHOTLIOQSNCTG-HNNXBMFYSA-N 424.482 2.124 0 40 HEAB COc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)CCC3=O)cc2)CC1=O 1461423 PIGCULMBQUYIHC-CQSZACIVSA-N 408.410 2.307 0 40 HEAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(F)cc1 3276068 BEIUHCJZTOCKOX-BJMVGYQFSA-N 404.463 2.176 0 40 HEAB CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)c4cncnc4)CO[C@H]23)cc1 3838628 LBEZKTYPYASBCI-WJFTUGDTSA-N 412.446 2.113 0 40 HEAB biogenic,in-vitro O=C(CS(=O)(=O)c1ccccc1)N1CCN(c2nc3ccccc3s2)CC1 4496370 XENBQYBHZZOZTB-UHFFFAOYSA-N 401.513 2.419 0 40 HEAB COc1ccccc1-n1c(SCC(=O)N2CCOCC2)nnc1-c1cccnc1 4854983 FSHFIFCMPKWFHS-UHFFFAOYSA-N 411.487 2.289 0 40 HEAB CCOC(=O)[C@@]1(CCSC)N[C@@H](c2ccc(Cl)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21 4884337 YNGKJUVRHKTHDE-XLPNERPQSA-N 410.923 2.270 0 40 HEAB COCCCN1C(=O)[C@@H]2[C@@H](CC(C)C)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 5345749 RGQPXDXCEJXXTL-PZTGFMGMSA-N 419.909 2.143 0 40 HEAB CCCCN(C(=O)CN1c2ccccc2C[C@H]1C)c1c(N)n(CCC)c(=O)[nH]c1=O 7358047 KMSXPWFUTUICGH-OAHLLOKOSA-N 413.522 2.113 0 40 HEAB COC(=O)c1c(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)sc2c1CCC2 7780902 ACPQIQFPIFNXEM-BIBXISHDSA-N 419.503 2.463 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cn(C)c4ccccc34)CC2)cc1 8139310 LVNVTIJGMOKRTE-UHFFFAOYSA-N 413.499 2.334 0 40 HEAB Cc1cc(-n2c(C)cc(C(=O)CSc3n[nH]c(=O)n3C[C@H]3CCCO3)c2C)no1 9690062 BRXRHMKRAPAXQF-CQSZACIVSA-N 417.491 2.429 0 40 HEAB Cc1c(Cl)cccc1NCCn1c(C)c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc12 10049311 PGZIUMUVEPWPIQ-UHFFFAOYSA-N 400.870 2.367 0 40 HEAB COc1ccc(C)c(NS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)c1 11858215 BIHKNIIPJHDBPI-ZDUSSCGKSA-N 424.500 2.117 0 40 HEAB COC(=O)c1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(CCc2ccc(OC)cc2)C3)cc1 12346953 NSDPUUMRYGIHAS-FQEVSTJZSA-N 421.453 2.175 0 40 HEAB COc1ccc(C(=O)OCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)cn1 12885371 XYUHKDFSZPKDHL-UHFFFAOYSA-N 423.425 2.433 0 40 HEAB Cc1ccc(N2C[C@H](C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)CC2=O)cc1F 12893110 MILRVUCOYQVGMG-CQSZACIVSA-N 408.433 2.382 0 40 HEAB O=C1CN(C(=O)COc2ccc(F)cc2Br)C2(CCCCC2)C(=O)N1 12896265 NQKGNXROOHRECF-UHFFFAOYSA-N 413.243 2.155 0 40 HEAB CC(C)(C)[C@@H](Cn1ccnc1)NC(=O)c1cc(C2CC2)n([C@@H]2CCS(=O)(=O)C2)n1 19082228 JXEMJLOOLURXCL-CRAIPNDOSA-N 419.551 2.161 0 40 HEAB O=C(Cc1ccccc1)N[C@H](Cc1cc(=O)[nH]c(N2CCOCC2)n1)c1ccccc1 19370330 CUFYNUZXIODLRU-OAQYLSRUSA-N 418.497 2.249 0 40 HEAB CCn1cc(CN2CCN(C(=O)C3(c4cccc(F)c4)CCOCC3)CC2)cn1 19524951 AKEFCNDRHQNTFN-UHFFFAOYSA-N 400.498 2.435 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)N2CCC[C@H](c3cc4ncccc4cn3)C2)CC1 19572272 NPGGNCBTPIWFPR-KRWDZBQOSA-N 402.520 2.007 0 40 HEAB CCN1CCC2(CC1)NC(=O)N(C1CCN(Cc3cccc(OC)c3)CC1)C2=O 19699539 FDMVTKLTOAPEBR-UHFFFAOYSA-N 400.523 2.066 0 40 HEAB CCc1cc2c(=O)n(CC(=O)N[C@H]3CC(=O)N(c4ccccc4F)C3)cnc2s1 19714928 JWEQHFYYCDIDOL-LBPRGKRZSA-N 414.462 2.081 0 40 HEAB O=C(NCCCN1CCCCCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1 22754914 LBSWLGKEUHUONH-UHFFFAOYSA-N 407.580 2.470 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)NCc3ccccc3Cl)CC2)C1 22932101 ZKHSKWJPYFLENN-HDICACEKSA-N 420.985 2.078 0 40 HEAB CC(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2cccc3cc(C)cnc23)CC1 23552501 MMUNFRZZKZVUQC-OAHLLOKOSA-N 404.488 2.465 0 40 HEAB COc1ccc(OCCN2CCN(C(=O)Cc3ccc(OC)c(OC)c3)CC2)cc1 23641092 YESMFACKRCYIAT-UHFFFAOYSA-N 414.502 2.478 0 40 HEAB CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(OC)c(N3CCCC3=O)c2)C1 40134018 DQQQOPUQAZRKJF-HNNXBMFYSA-N 423.535 2.212 0 40 HEAB C[C@@H]1CN(c2ccc(CNC(=O)CCS(=O)(=O)C3CCCC3)cn2)C[C@@H](C)O1 40142192 FEDUXWYVPYBJTD-HZPDHXFCSA-N 409.552 2.059 0 40 HEAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(=O)NC2CCCCC2)CC(=O)N3)cc1 40399979 YRNSZTZAKMFUTP-OAHLLOKOSA-N 411.462 2.397 0 40 HEAB CCOc1ccc(CCn2c(=O)c3sccc3n3c(=O)[nH]nc23)cc1OCC 67349552 ACEUFYZCRGXZJW-UHFFFAOYSA-N 400.460 2.439 0 40 HEAB CC(C)c1nc([C@H]2CCCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C2)no1 72232240 SKIDUTJZVTVLKV-HNNXBMFYSA-N 406.508 2.463 0 40 HEAB Cc1ccc2c(c1)N[C@@]1(CCC(=O)N([C@H](C)C(=O)NCCc3ccco3)CC1)NC2=O 72327955 DDLQILVRPAFJKC-MWTRTKDXSA-N 424.501 2.200 0 40 HEAB COC[C@@H](C)NC(=O)CN1CCC(c2cccc(Nc3nnc(C)s3)n2)CC1 72376170 LCLPCPAGGNEQKC-CYBMUJFWSA-N 404.540 2.316 0 40 HEAB CS(=O)(=O)c1ccc2nc(NC(=O)c3coc(NC(=O)C4CC4)n3)sc2c1 77099830 RZVBNXUHUVLXHT-UHFFFAOYSA-N 406.445 2.289 0 40 HEAB O=C(NC[C@H]1CN(Cc2ccccc2)CCO1)[C@@H]1CCCN1C(=O)Cc1ccccc1 84525650 MRERXEOZXHUYKA-GOTSBHOMSA-N 421.541 2.237 0 40 HEAB C[C@H](C(=O)N1[C@H](C)CCC[C@H]1C)N1CCN(CC(=O)NCc2ccccc2)CC1 95947122 JKWJMCPPETZFJA-VAMGGRTRSA-N 400.567 2.098 0 40 HEAB Cc1ccc(C(=O)N2CCc3nc(N4CCOCC4)nc(N(C)C)c3CC2)cc1F 96254906 JMCZGDVGXUXJIQ-UHFFFAOYSA-N 413.497 2.068 0 40 HEAB CNC(=O)N1CCC2(CC1)O[C@H](C(=O)Nc1ccc(Cl)cc1)Cn1ccnc12 96262977 BVKAREAQSOSRFB-HNNXBMFYSA-N 403.870 2.205 0 40 HEAB CN1CCc2cc([C@@H](O)CNS(=O)(=O)c3ccccc3Br)ccc21 96362775 MAAFROJXLBUYLS-INIZCTEOSA-N 411.321 2.453 0 40 HEAB CCCCOCCOCCOCCOCCOC[C@@H](O)COCCOCCCC 100923919 WLIVKTRRZQUXBX-NRFANRHFSA-N 424.575 2.064 0 40 HEAB Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(Cc3ccc4c(c3)nnn4C)C2)cc1 513133702 MYAQMCCGVNFDCR-GOSISDBHSA-N 413.547 2.467 0 40 HEAB O=C(NC[C@@H]1CCC2(CN(C(=O)C34CC5CC(CC(C5)C3)C4)C2)OC1)c1cnccn1 575406131 WHRHKUVPEBVXEH-LXGFQCHUSA-N 424.545 2.430 0 40 HEAB Cc1cc2c(NC[C@H]3CCn4ncc(C(=O)N5CCOCC5)c4C3)ncnc2s1 583622942 IVRKQMWWTHNCOV-AWEZNQCLSA-N 412.519 2.343 0 40 HEAB O=C(c1ccc(O)nc1)N1CCCCCc2ccccc2OC[C@@H](O)[C@@H](O)CC1 1615161554 NTHPAMLNMUENEI-RBUKOAKNSA-N 400.475 2.147 0 40 HEAB Cc1ccc(NS(C)(=O)=O)c(NC(=O)[C@H](C)N2C(=O)c3ccc(C)cc3C2=O)c1 1630025117 DCCPFGCASGFIBB-ZDUSSCGKSA-N 415.471 2.298 0 40 HEAB COc1c2ccc(C(=O)N3CCN(c4ccc(C(F)(F)F)nn4)CC3)cc2nn1C 1888891077 ZPYNWRIZFIEARG-UHFFFAOYSA-N 420.395 2.353 0 40 HEAB COc1ccc2c(=O)n(CC3CCN(c4cc(=O)n5ccccc5n4)CC3)cnc2c1 1889227725 DCMZLHCHXGEWSP-UHFFFAOYSA-N 417.469 2.330 0 40 HEAB COC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N2CCc3cc4c(cc3[C@@H]12)OCO4 1562617 HPTPTUZAMJLCMK-UXHICEINSA-N 411.410 2.442 0 40 HEAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC(=O)Nc1ccc(C)cc1 2652594 IBNXVDZYSVZLCN-LJQANCHMSA-N 416.499 2.253 0 40 HEAB Cc1cc(=O)oc2cc(O[C@H](C)C(=O)N3CCN(C(=O)c4ccco4)CC3)ccc12 3358460 QPKUQTGLYPCBBQ-OAHLLOKOSA-N 410.426 2.446 0 40 HEAB O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 3549642 IDQHUMSHVXVZAW-UHFFFAOYSA-N 423.516 2.344 0 40 HEAB CN(C(=O)CSc1nnc(NC2CCCCC2)s1)[C@H]1CCS(=O)(=O)C1 4164586 CLNNGBNYANPJFI-LBPRGKRZSA-N 404.583 2.020 0 40 HEAB CS(=O)(=O)c1cccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1 4335196 JAJGCDDLUQLYKV-UHFFFAOYSA-N 414.936 2.254 0 40 HEAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 5242056 CCXOCRSIOBDWNF-GFCCVEGCSA-N 406.822 2.472 0 40 HEAB Nn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1cc(Cl)ccc1Cl 5245561 AENKMIPTZMKEQU-SNVBAGLBSA-N 402.307 2.353 0 40 HEAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 7278395 VPMIYOQTRVHYCD-HSZRJFAPSA-N 421.453 2.157 0 40 HEAB O=C(NC1CC1)c1cccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1 8230752 YKCHNXYUWQXCTG-HNNXBMFYSA-N 421.453 2.342 0 40 HEAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(Cc2nnc(-c3ccccc3)o2)C1=O 8262879 UAZHEVMUEJQIJR-OAQYLSRUSA-N 406.398 2.475 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCc1ccccc1F 8270155 RMKOZYWUYMZSMO-UHFFFAOYSA-N 422.478 2.427 0 40 HEAB O=C(CSc1nc2ccccc2[nH]1)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 8457862 RJAUEPGPKHCGHH-CYBMUJFWSA-N 405.501 2.464 0 40 HEAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc2nc(N3CCOCC3)sc2c1 9670619 IQDNQMLTBXIARG-UHFFFAOYSA-N 422.466 2.368 0 40 HEAB CCCNC(=O)CSC(Nc1ccc(CC)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974216 RNHCZQPGDONSMT-UHFFFAOYSA-N 418.519 2.182 0 40 HEAB Cc1cc(=O)[nH]c(-n2nc(C3CC3)cc2NC(=O)C(=O)c2c[nH]c3ccccc23)n1 12123638 ATZAPLINURNNFL-UHFFFAOYSA-N 402.414 2.444 0 40 HEAB C[C@H]1CN(C(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)C[C@@H](C)O1 12681257 RHGRMHVWCNGSBX-PHIMTYICSA-N 417.413 2.289 0 40 HEAB C[C@@H](NCC(=O)N1CCN(CC(=O)N2CCCC2)CC1)c1ccc2ccccc2c1 12750955 QKEPQRFZCVHLOH-LJQANCHMSA-N 408.546 2.257 0 40 HEAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1nn(-c2ccccc2)c2c1CCC2 12885468 KCFOFXXLRAHJNA-UHFFFAOYSA-N 424.526 2.340 0 40 HEAB O=C(CSc1nnc2ccc(-c3ccccn3)nn12)NCc1ccc2c(c1)OCO2 15881731 GLEBQVFDDBQZTG-UHFFFAOYSA-N 420.454 2.324 0 40 HEAB Cc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1 17012316 UWEWJFUHWVSPHN-UHFFFAOYSA-N 414.941 2.153 0 40 HEAB CC(C)[C@H](N)C(=O)N1CCC([C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)CN2C)CC1 19086286 QKSWRLUEVKNXTK-AHRSYUTCSA-N 404.530 2.306 0 40 HEAB Cc1ccnn1CCC(=O)N1CCC[C@@H]1C(=O)c1cnn(-c2ccc(F)cc2)c1N 19238444 CANVGRVQRRATJZ-GOSISDBHSA-N 410.453 2.363 0 40 HEAB O=C(c1ccccc1F)N1CCN(C(=O)[C@H]2CC(=O)N(c3cccc(F)c3)C2)CC1 19347583 OZZQCLSSKGPWDO-HNNXBMFYSA-N 413.424 2.302 0 40 HEAB CCS(=O)(=O)c1ccccc1C(=O)NCc1cc(NC)nc(-c2ccncc2)n1 19520497 PMPWMDXQECBKEL-UHFFFAOYSA-N 411.487 2.304 0 40 HEAB COCCn1nnnc1[C@@H](c1ccccc1)N1CCN(c2cccc(OC)c2)CC1 19594069 KJNPOUGLYMLCRU-OAQYLSRUSA-N 408.506 2.240 0 40 HEAB CC(=O)NCC(=O)N1CCC[C@@H]1c1nc(C)c2c(n1)N(Cc1ccccc1)C(=O)CC2 19741802 MPLBVMKSQMYSOK-LJQANCHMSA-N 421.501 2.064 0 40 HEAB C[C@@H](NC(=O)Cn1cccc(C(=O)NCc2ccc(F)cc2)c1=O)c1ccccn1 19750668 NYSVJYAHJMAYGM-OAHLLOKOSA-N 408.433 2.190 0 40 HEAB Cc1nnc(C)n1N1CNC2=N[C@@H]([C@H]3CC=CCC3)n3c(nc4ccccc43)N2C1 20556156 HKWAVFZWXZLTSN-QFBILLFUSA-N 403.494 2.432 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)NCCNC(=O)c3ccc4cc[nH]c4c3)CC2=O)c1 20744850 PWSILWCDUOOEHA-KRWDZBQOSA-N 420.469 2.076 0 40 HEAB COc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C 20768615 XTYPHYSWJSABEQ-UHFFFAOYSA-N 424.544 2.267 0 40 HEAB O=C(c1ccc(-n2cnnn2)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 21532485 XACNEXKKPIMXRI-UHFFFAOYSA-N 417.395 2.429 0 40 HEAB O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1ccc2c(c1)OCCO2 32501890 FSPITYLEPHTMCD-UHFFFAOYSA-N 408.458 2.392 0 40 HEAB Cc1nn(-c2ccc(C(=O)NC3CCN(S(C)(=O)=O)CC3)cc2)c(C)c1Cl 32771013 CNRIGFABBCXZJU-UHFFFAOYSA-N 410.927 2.296 0 40 HEAB COC(=O)c1ccc(C)c(S(=O)(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)c1 32936914 WXKKJLJSVUNAOX-UHFFFAOYSA-N 412.508 2.459 0 40 HEAB NC(=O)C1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)CC1 33028049 RDCZTROKSAWTCP-UHFFFAOYSA-N 421.906 2.478 0 40 HEAB C[C@H](C(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 36447063 WTZMMZBVOTYGBN-OAHLLOKOSA-N 413.971 2.484 0 40 HEAB CSc1cccc(N2C[C@H](C(=O)NCCCN3C[C@@H](C)O[C@H](C)C3)CC2=O)c1 40086627 USNCGMBRXBULGC-BRWVUGGUSA-N 405.564 2.377 0 40 HEAB COC(=O)C1(NC(=O)C2CCN(C(=O)COc3ccccc3)CC2)CCCCC1 40086849 JOLDFJDRCZUVCQ-UHFFFAOYSA-N 402.491 2.296 0 40 HEAB C[C@@H]1CN(c2ccc(NC(=O)NCCNC(=O)c3cccs3)cn2)C[C@@H](C)O1 40145972 HUPHEAIDIVMSCG-ZIAGYGMSSA-N 403.508 2.308 0 40 HEAB Cc1nc(C)c(-c2ccc(=O)n(CCNC(=O)Cn3cnc4ccccc43)n2)s1 49030796 IIGMZOWFICCUID-UHFFFAOYSA-N 408.487 2.150 0 40 HEAB COc1cc(NC(=O)COC(=O)[C@H]2COc3ccccc3O2)cc(OC)c1OC 49511947 MPSXXGBLAIZFPW-QGZVFWFLSA-N 403.387 2.034 0 40 HEAB O=C(CNC(=O)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21)NCc1ccco1 52568557 VIDCFIVIDIZGPP-OALUTQOASA-N 409.486 2.408 0 40 HEAB CCCCNC(=O)CN1CCC(c2cc3nc(N(CC)CC)ncc3c(=O)[nH]2)CC1 57775405 FUOPOWPFZHTSAR-UHFFFAOYSA-N 414.554 2.260 0 40 HEAB CCOC(=O)CN(CC1CC1)C(=O)c1ccc(C)c(S(=O)(=O)N(CC)CC)c1 57994285 PPWBJOLLZNSKBG-UHFFFAOYSA-N 410.536 2.441 0 40 HEAB CCC(=O)N1CCc2cc(C(=O)N3CCCN(C(=O)Cc4ccccn4)CC3)ccc21 58166251 HVVXPQKIUBFHNW-UHFFFAOYSA-N 420.513 2.298 0 40 HEAB CC[C@](C)(NC(=O)CCc1nc(C2(NC(C)=O)CCCCCC2)no1)C(=O)OC 60308314 LUNBFFLGCSZJNP-IBGZPJMESA-N 408.499 2.146 0 40 HEAB COC(=O)c1ccccc1NC(=O)Cn1nc2cc(-c3ccccc3)nc(C)n2c1=O 65196618 HXWPOZPQVQYMDK-UHFFFAOYSA-N 417.425 2.292 0 40 HEAB COC(=O)c1nc(NC(=O)Cn2c(C)nc3ccc(O)cc3c2=O)sc1C(C)C 72400552 VWMQTHVHXYJWQR-UHFFFAOYSA-N 416.459 2.416 0 40 HEAB C[C@@H]1COC[C@@H](C)N1C(=O)c1c[nH]c2ccc(I)cc2c1=O 89941343 CWOHPHBAXWMFDZ-NXEZZACHSA-N 412.227 2.382 0 40 HEAB O=C(Nc1cnn(CC(=O)N2CCOCC2)c1)c1cc(-c2cccc(Cl)c2)[nH]n1 95401335 ZMOQFFSCIHUSBF-UHFFFAOYSA-N 414.853 2.038 0 40 HEAB CCn1cnnc1[C@H]1CCCN(C(=O)Nc2ccc(OC)c(-n3nnnc3C)c2)C1 95460932 JXENJKBFQBFTEL-AWEZNQCLSA-N 411.470 2.002 0 40 HEAB COc1ccc2c3c1O[C@]14COC(=O)[C@]5(C)C[C@@]6(C=C[C@@]51OC)[C@@H](C2)N(C)CC[C@@]364 100393874 PZKAYVANKZBCJJ-MZZIQYLLSA-N 409.482 2.233 0 40 HEAB biogenic,in-vitro COc1cc(/C=c2/s/c(=C/C(=O)C(C)(C)C)[nH]c2=O)cc(Br)c1O 103088506 ZXENNBXCXFVXRC-BKKXBQFWSA-N 412.305 2.138 0 40 HEAB COc1ccc2c3c1O[C@@H]1C(=O)[C@@H]4C[C@]5(c6c(O)ccc(O)c64)[C@H](C2)N(C)CC[C@]315 103835338 KROKJKMFGMZGER-MRJNCLLISA-N 405.450 2.373 0 40 HEAB COC(=O)c1ccc(C)c(NC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)c1 219434431 FGBCITXSUTXKCX-UHFFFAOYSA-N 416.455 2.345 0 40 HEAB CCOC(=O)C1CCN(C(=O)c2cc(N(C)S(C)(=O)=O)ccc2Cl)CC1 222495310 LJVUDNYTAYNKMU-UHFFFAOYSA-N 402.900 2.151 0 40 HEAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccccc2F)S(C)(=O)=O)c1 223293330 SCWYOHMMNUHATC-CYBMUJFWSA-N 410.467 2.486 0 40 HEAB Cc1cc(C)cc(N([C@@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)c1 225249562 APTVAFBFJGLACH-FUHWJXTLSA-N 418.515 2.414 0 40 HEAB O=C(N[C@@H]1CCCN(c2ccccn2)C1)c1cccc(OCCN2CCOCC2)c1 257251741 JRZNRBOGMXPPEU-HXUWFJFHSA-N 410.518 2.191 0 40 HEAB CS(=O)(=O)N(CC(=O)NC[C@H]1COc2ccccc2O1)c1ccccc1Cl 260895357 HUGPCOCSYREMKU-ZDUSSCGKSA-N 410.879 2.062 0 40 HEAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)C1=O 409211349 MWVHANVFHPWWGK-OVCLIPMQSA-N 403.460 2.113 0 40 HEAB CCOc1ccc(CCC(=O)N2CCC3(CC2)C[C@@H](CN2CCN(C)CC2)O3)cc1 503807969 ZTEOBYKCOLLUNQ-QFIPXVFZSA-N 415.578 2.415 0 40 HEAB O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOCC3(CCOCC3)C2)s1 543237698 DUMOEALVAWFXNB-UHFFFAOYSA-N 420.510 2.236 0 40 HEAB O=C(/C=C/c1ccccc1)N1CCC[C@H](n2ncc(N3CCC(O)CC3)cc2=O)C1 583621856 DLNLMCZHRLJVFY-SGQUHAKNSA-N 408.502 2.081 0 40 HEAB CCOc1ccccc1CN1Cc2cn(nn2)CC(=O)NCCOc2ccccc2C1 643565322 CMQYXQNIDDJBAJ-UHFFFAOYSA-N 421.501 2.388 0 40 HEAB CC(C)c1ncc([C@@H]2[C@H](O)[C@@H](C(=O)N3CCOCC3)C[C@H]2NC2CCCCC2)[nH]1 2332241757 ANCZIGKQOYHISR-ONCXSQPRSA-N 404.555 2.147 0 40 HEAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1cccc(OC)c1 642441 HRRSOHGLXSZYMQ-SQWSFHKJSA-N 420.490 2.417 0 40 HEAB Cc1cc2cc(CN(CCO)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2cc1C 914994 IYLJCZWGGQVSOD-UHFFFAOYSA-N 404.463 2.467 0 40 HEAB O=c1[nH]c(O)c([C@H]2NCCc3c2[nH]c2ccccc32)c(=O)n1CCc1ccc(F)cc1 2130076 SQJFGFRYTXTCLK-HXUWFJFHSA-N 420.444 2.340 0 40 HEAB biogenic CCOC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)O)c(Cl)cc2Cl)CC1 3220767 FZBLZLPXFQDIJV-UHFFFAOYSA-N 411.263 2.154 0 40 HEAB CCN(C(=O)CSc1nnc(NC2CCCCC2)s1)[C@@H]1CCS(=O)(=O)C1 3285377 KLJHQRDEYOLVJR-CYBMUJFWSA-N 418.610 2.410 0 40 HEAB COc1ccc(CCNC(=O)COC(=O)c2cc3ccccc3oc2=O)cc1OC 3515965 FQJWQSBXWPCVRQ-UHFFFAOYSA-N 411.410 2.326 0 40 HEAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2ccc(OC)cc2)c1 4079997 VQQGQOFJSQIRDD-UHFFFAOYSA-N 413.474 2.251 0 40 HEAB COCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cc(Cl)ccc2C)n(C)c1=O 4249473 SGSVIJRVURJJCH-LBPRGKRZSA-N 417.897 2.293 0 40 HEAB CCCn1c(=O)c2c(nc3n(-c4ccc(C(=O)OCC)cc4)c(C)c(C)n23)n(C)c1=O 4250868 IOYOPKYTFJPZBR-UHFFFAOYSA-N 423.473 2.342 0 40 HEAB COC(=O)c1ccc(NC(=O)N[C@@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2)cc1 4479830 ZPMQGIONXXRPHU-OAHLLOKOSA-N 413.430 2.417 0 40 HEAB CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C 4546674 ALEXXDVDDISNDU-MCHRFJOXSA-N 404.503 2.352 0 40 HEAB COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCc4ccco4)ccc3c2=O)cc1 4791410 KHGWGJMUPOWZPX-UHFFFAOYSA-N 405.410 2.270 0 40 HEAB C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1nccnc1N)c1ccccc1 5040471 NDFLLIACIPRHRY-CQSZACIVSA-N 419.441 2.345 0 40 HEAB COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)N1CCC(C(=O)O)CC1)C(C)C)n2C 5205140 OKOBPBORQNJRTL-IBGZPJMESA-N 415.490 2.265 0 40 HEAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cccc(Cl)c1 5294843 YVXHDIUXFJYTLG-UHFFFAOYSA-N 410.879 2.378 0 40 HEAB COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(Cl)cc1Cl 6395364 SFOYDOZREGLEDG-CYBMUJFWSA-N 410.257 2.395 0 40 HEAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2sccc21)NCc1ccco1 6679375 IEGSWJSEXFQTAX-UHFFFAOYSA-N 409.467 2.377 0 40 HEAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(O[C@@H](C)C(=O)O)c3)C2=O)o1 6763235 BKAMRSGTCNSRJP-GPILYODUSA-N 414.370 2.011 0 40 HEAB O=C1NC2(CCCC2)C(=O)N1CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 6849234 SVKMMGZNULTDAO-INIZCTEOSA-N 413.474 2.376 0 40 HEAB O=C(Oc1ccc(-c2nnco2)cc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 7000586 RDHFYRUSAJREMO-AWEZNQCLSA-N 407.382 2.466 0 40 HEAB O=C(CSc1nnc2n1CCCCC2)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 7081565 XTNAUTKNXSQCFW-HNNXBMFYSA-N 412.581 2.055 0 40 HEAB Cc1ccccc1C(=O)N1CCC(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)CC1 8263059 BUQIREBELBVWIB-UHFFFAOYSA-N 412.490 2.133 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCCc3ccccc32)cc1 9113984 NNIGJRLOZHHBRR-UHFFFAOYSA-N 401.488 2.293 0 40 HEAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cn2ccccc2n1 9144401 LVRNEFPZIVMYTL-UHFFFAOYSA-N 420.878 2.261 0 40 HEAB CCOc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4cccc(OC)c4)cnc32)cc1 9412832 GYQOQRYUHGNEPS-UHFFFAOYSA-N 420.429 2.023 0 40 HEAB Cc1ccc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2S(C)(=O)=O)cc1 9517158 IBGZECLZJGGTBV-SFHVURJKSA-N 407.517 2.477 0 40 HEAB COc1ccc(C2=NC3(CCN(CC(=O)Nc4ccccc4C)CC3)NC2=O)cc1 9526792 YJVLCOYOCUVTSC-UHFFFAOYSA-N 406.486 2.353 0 40 HEAB COc1ccc(CNC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cn1 10990586 IHAQWFOKOZEMTD-UHFFFAOYSA-N 407.467 2.334 0 40 HEAB CCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(Cc1ccc(OC)cc1)c(=O)n2C 11613344 PLCRGSVNBWRNNY-UHFFFAOYSA-N 422.489 2.084 0 40 HEAB Cc1ccc(-n2ncc3c2CCC[C@@H]3NC(=O)CCn2nc(O)ccc2=O)cc1C 12145623 OVPDKGNNPUCHJL-SFHVURJKSA-N 407.474 2.335 0 40 HEAB CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c3nonc23)CC1 12389027 COBGSZVEXQBJRQ-UHFFFAOYSA-N 402.860 2.118 0 40 HEAB Cn1nnnc1-c1cccc(NC(=O)Cc2csc(NC(=O)c3ccco3)n2)c1 12806681 QLSTUUIOYPMDGT-UHFFFAOYSA-N 409.431 2.360 0 40 HEAB COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(C)n3)cc2)C1 12892449 IRQIHUNJWJYGPQ-HNNXBMFYSA-N 417.487 2.216 0 40 HEAB COC(=O)c1ccccc1NC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12918843 FFBDDTKSCQUBPM-UHFFFAOYSA-N 417.487 2.153 0 40 HEAB O=C(CCCCc1nc2ccccc2s1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14114702 NTWSYKPFEAMAHG-MRXNPFEDSA-N 421.588 2.340 0 40 HEAB C[C@@H]1Oc2ccccc2N(CCC(=O)OCC(=O)N2CCc3sccc3C2)C1=O 14315524 VTIKBQBETFWQRG-AWEZNQCLSA-N 414.483 2.380 0 40 HEAB COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(C)c2)c(OC)c1 16283071 FMJGWTNBKVQNGR-UHFFFAOYSA-N 408.476 2.280 0 40 HEAB CC(=O)N1CCC(C(=O)N2CC[C@@H](c3nc(O)cc(-c4ccsc4)n3)C2)CC1 19016709 OGDACULQAPUGBU-OAHLLOKOSA-N 400.504 2.485 0 40 HEAB C[S@@](=O)CCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)c1ccc(F)cc1 19573816 ZIUFGKVCUAIIBP-PCFSMJPMSA-N 416.518 2.251 0 40 HEAB CN(C)CC(=O)N1CCc2nc([C@H]3CCCN3Cc3cccs3)nc(O)c2C1 19581795 KUACYYWDXIITFM-QGZVFWFLSA-N 401.536 2.027 0 40 HEAB CC(C)Oc1ccc(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 20495555 SICASOKWDUMEQV-GOSISDBHSA-N 411.568 2.041 0 40 HEAB COC(=O)[C@H]1CCCCN1CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F 21329317 PBFUAIWKEXANQO-HUUCEWRRSA-N 413.396 2.320 0 40 HEAB COc1ccc(CCN2C(=O)C[C@@H](N(C)CCOc3ccccc3)C2=O)cc1OC 25059132 WGMVPLPKCSYJIT-LJQANCHMSA-N 412.486 2.385 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2Cn1nc(-c2cccs2)oc1=O 26640020 TVIZXHMMOLZMOK-UHFFFAOYSA-N 420.516 2.225 0 40 HEAB C[C@H](C(=O)NC(=O)NC1CC1)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 27774030 MDCHXQUOTXVTEQ-CYBMUJFWSA-N 414.428 2.080 0 40 HEAB CN(C)CCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 30847246 ZLRBCKIVCCGYIW-UHFFFAOYSA-N 422.378 2.213 0 40 HEAB O=C(CN1C(=O)C(=O)N(Cc2cccs2)C1=O)Nc1ncc(Cl)cc1Cl 32810140 KNAXOERWNJWSLS-UHFFFAOYSA-N 413.242 2.379 0 40 HEAB CCN(CC(=O)NCc1ccc(F)cc1)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 35354772 HFWAFLTWZWTPGI-YCRPNKLZSA-N 404.486 2.222 0 40 HEAB CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)NCCc1ccccc1)CC(=O)N2 40390532 BHGPABDNTNVCEV-IRXDYDNUSA-N 423.517 2.324 0 40 HEAB CN(C)S(=O)(=O)c1ccc(CCc2ncc(C(=O)O)c(N3CCCCC3)n2)cc1 49469283 AFMQVOGLQZHRDY-UHFFFAOYSA-N 418.519 2.201 0 40 HEAB CCCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(C(=O)OC)cc2)c1=O 57485861 UJSXHOVKFHSMJF-UHFFFAOYSA-N 401.444 2.060 0 40 HEAB Cc1c([C@H](C)NC(=O)c2cccn(CC(=O)N(C)C3CCCCC3)c2=O)cnn1C 72392197 KOMDSILUNOREFD-HNNXBMFYSA-N 413.522 2.172 0 40 HEAB Cc1cc(C(=O)N[C@H](C)C(=O)N2CCS(=O)(=O)CC2)sc1-c1ccc(F)cc1 78721626 LBWQVJRPYCSIJC-CYBMUJFWSA-N 424.519 2.238 0 40 HEAB C[C@H](C(=O)NC(=O)NC1CCCCC1)N1CCN(Cc2noc(C(C)(C)C)n2)CC1 78822197 BJRRPBHDWGNVQX-OAHLLOKOSA-N 420.558 2.032 0 40 HEAB C[C@@H]1CCC[C@@H](NC(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)[C@@H]1C 95381667 QEBTYJDMOUGCPN-MBOZVWFJSA-N 404.530 2.323 0 40 HEAB C[C@H]1CCCN(C[C@@H](C)NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)C1 97166164 VGRXGSNZUWUERF-QWHCGFSZSA-N 408.973 2.142 0 40 HEAB COc1c2c(cc3c1[C@@H](c1c(O)n(C4CC4)c(=S)[nH]c1=O)N(C)CC3)OCO2 100751014 PWGHRTPTKRAICO-AWEZNQCLSA-N 403.460 2.261 0 40 HEAB biogenic COc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(C)=O)cc3)CC2=O)c1 138613163 OLZCJQNLXKWQDV-MRXNPFEDSA-N 410.426 2.433 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)s1 225551230 CMOVKUAZENLBGD-UHFFFAOYSA-N 409.537 2.014 0 40 HEAB O=S(=O)(NC[C@H](O)c1csc2ccccc12)c1ccc(F)c(-c2nnn[nH]2)c1 225697780 IKYWWQRUHYYDIZ-HNNXBMFYSA-N 419.463 2.232 0 40 HEAB Cc1nccn1-c1ccc(CNS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)cc1 225761203 VVDHQAVCVBYBAL-UHFFFAOYSA-N 420.520 2.105 0 40 HEAB Cc1cc(C(=O)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)ccc1-n1cccc1 257300395 RUCRXZUDWQVKHZ-UHFFFAOYSA-N 418.496 2.308 0 40 HEAB Cc1nc(COCC[C@@H]2CCOC23CN(S(=O)(=O)C(F)(F)F)C3)cs1 306124459 BQGMZXBNVCAAGV-LLVKDONJSA-N 400.444 2.299 0 40 HEAB O=S(=O)(c1ccccc1)N1CCO[C@@H](c2nc3ccc(N4CCCC4)cn3n2)C1 306128775 HKFPSBMWCIHSFL-GOSISDBHSA-N 413.503 2.092 0 40 HEAB O=C(c1ccco1)N1C[C@H](c2cccnc2)[C@@]2(C1)OCCN(Cc1ccccn1)C2=O 306138363 RVWIIISMLPXIAI-AUSIDOKSSA-N 418.453 2.107 0 40 HEAB CCC1=NN[C](NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)o2)S1 367714282 LLFVWWQIJKXDJN-UHFFFAOYSA-N 408.485 2.469 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(C(=O)OC)cc2)cc1C 408611895 XLSJNOMRKCERDS-CQSZACIVSA-N 420.487 2.486 0 40 HEAB COCCNC(=O)c1cc(S(=O)(=O)Nc2ccc(OC)c(OC)c2)ccc1C 408627418 ZLKUHZRLLZEMNG-UHFFFAOYSA-N 408.476 2.189 0 40 HEAB CCOC(=O)COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1 409113146 GXDWDUQVSALULY-UHFFFAOYSA-N 418.515 2.135 0 40 HEAB COc1ccc(CCN2C(=O)C[C@H]3[C@H](CNS(=O)(=O)C(C)C)[C@@H](C)C[C@H]32)cc1 1775964306 DAVAUPRNRQQPDV-KCUHQSDYSA-N 408.564 2.439 0 40 HEAB biogenic,in-vitro CCN(CC)CCn1c2c(c(SCC(=O)Nc3cc(C)on3)nc1=O)CCCC2 5254373 SXXGUAAGEOQPFO-UHFFFAOYSA-N 419.551 2.491 0 40 HEAB C[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)Nc1cccc(S(N)(=O)=O)c1 6947620 BJSQUBIUNJNDPQ-NSHDSACASA-N 411.480 2.172 0 40 HEAB CC1(C)NC(=O)N(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)C1=O 8314584 LWUZJHGHMVSBAO-UHFFFAOYSA-N 415.471 2.383 0 40 HEAB O=C(COc1ccc2c(c1)OCO2)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 8936916 AGAUTYHMCWLSNP-MRXNPFEDSA-N 403.456 2.010 0 40 HEAB COC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2cc(C)cc(C)c2)n1 9365314 ZDYZSQPQCUZZHX-UHFFFAOYSA-N 418.504 2.182 0 40 HEAB CC1(C)CC(NC(=O)CC[C@@H]2NC(=O)N(CCc3ccccc3)C2=O)CC(C)(C)N1 9476941 QGNZUMVQTPAHBG-SFHVURJKSA-N 414.550 2.355 0 40 HEAB COc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(C)cc3C)c2N)cc1OC 9678023 JQFLWGUHMGAYDS-UHFFFAOYSA-N 424.461 2.385 0 40 HEAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)c1ccc(C)cc1)CC2 10705365 YKJYWKZBTLBQNQ-UHFFFAOYSA-N 418.515 2.130 0 40 HEAB O=S(=O)(NCCOc1ccc2nnc(-c3cccc(F)c3)n2n1)c1ccccc1 11694553 UZRQJNUEOZPVRF-UHFFFAOYSA-N 413.434 2.288 0 40 HEAB COc1ccc(CN2CCN(c3ccccc3[C@H](O)c3nccn3C)CC2)cc1CO 12143368 CUXDTVODOBQTPJ-QHCPKHFHSA-N 422.529 2.325 0 40 HEAB CCOc1ccc(O[C@@H](C)C(=O)N2CCc3nc(-c4cnccn4)nc(O)c3C2)cc1 12275869 XJVKFZDJITVRDI-AWEZNQCLSA-N 421.457 2.390 0 40 HEAB O=S(=O)(Nc1ccccc1Br)c1ccc2c(c1)S(=O)(=O)NC=N2 12414931 LUSMYOYAVPXVEQ-UHFFFAOYSA-N 416.278 2.202 0 40 HEAB CC(=O)Nc1ccc(NC(=O)Cc2csc(NC(=O)c3ccc(=O)[nH]c3)n2)cc1 12440100 GSTZORGDNPPHNK-UHFFFAOYSA-N 411.443 2.223 0 40 HEAB Cc1ccc([C@H](CN2CCOCC2)NS(=O)(=O)c2ccc(C(=O)O)cc2)cc1 13032941 QDWZYSNJRAADEQ-IBGZPJMESA-N 404.488 2.045 0 40 HEAB CCN(CC(=O)NN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O)Cc1ccccc1 14202142 JEPQYVAJNIXDIG-QFIPXVFZSA-N 410.474 2.016 0 40 HEAB CS(=O)(=O)NCCc1ccc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)cc1 17261083 XKBNZAMCRVKLEH-UHFFFAOYSA-N 419.434 2.324 0 40 HEAB Cc1cnccc1C(=O)N1CCc2nc([C@H]3CCCN3C(=O)C3CCC3)[nH]c(=O)c2C1 19239447 FYVCRQWNQWCTIQ-LJQANCHMSA-N 421.501 2.135 0 40 HEAB CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc(C(=O)NC[C@@H](C)N3CCOCC3)cc2N1 19451166 BBIHQBUNDHBWKL-VNHYZAJKSA-N 403.449 2.277 0 40 HEAB Cc1ncsc1C(=O)N(C)Cc1nc([C@@H]2CC(=O)N(C(C)C)C2)cc(N(C)C)n1 19697420 WZGVDGQRZXKILY-CQSZACIVSA-N 416.551 2.304 0 40 HEAB CC(=O)N1CC[C@@](Cc2cc(-c3ccccc3)no2)(C(=O)NC2CCN(C)CC2)C1 19703494 JENCWIPJRMDVJR-QHCPKHFHSA-N 410.518 2.333 0 40 HEAB COc1ccccc1Nc1nnc(S[C@@H](C)C(=O)N2CCN(C(C)=O)CC2)s1 23341221 OAJMFBYXKQLFPR-LBPRGKRZSA-N 421.548 2.462 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)cc1Cl 32433501 JPSSBXNUGPKMFB-UHFFFAOYSA-N 418.910 2.135 0 40 HEAB CC[C@H](C)[C@H](C(=O)OCc1cc(=O)n2ccccc2n1)N1C(=O)c2ccccc2C1=O 32747355 NOHGXIFXGIZXRP-VBKZILBWSA-N 419.437 2.449 0 40 HEAB C[C@@](CC(=O)Nc1cccc(S(=O)(=O)NC2CC2)c1)(C(=O)O)c1ccccc1 32771964 GFYFHEBCHQAITJ-FQEVSTJZSA-N 402.472 2.498 0 40 HEAB O=C(/C=C/c1ccccc1)NCC(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 33026507 CQWFKBORQGRQNA-LTSKSLEPSA-N 411.477 2.145 0 40 HEAB COCCCNC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 33694467 JFRPOEWHAZVXKW-UHFFFAOYSA-N 406.504 2.039 0 40 HEAB COc1ccccc1N1CCN(CCNC(=O)c2cc3ccccc3oc2=O)CC1 55669668 IHVUXSLGUBCLTJ-UHFFFAOYSA-N 407.470 2.354 0 40 HEAB CCCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(C(=O)OCC)cc2)c1=O 57478817 ZSDJUQDSMWFPOK-UHFFFAOYSA-N 415.471 2.450 0 40 HEAB O=C1CCC(=O)N1Cc1ccc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)cc1 58014645 MDZYIZUFHYLVIT-UHFFFAOYSA-N 410.455 2.322 0 40 HEAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCC(C(N)=O)CC3)c2)cc1 68808764 RKXQIRIDZDKHFM-UHFFFAOYSA-N 415.515 2.158 0 40 HEAB CCn1cc(C(=O)N2CCC(c3nc(C)c(C)c(N4CCOCC4)n3)CC2)c(C)n1 72337167 ARRNCYMZOINVNS-UHFFFAOYSA-N 412.538 2.475 0 40 HEAB CN1c2ncccc2C(=O)NC12CCN(C(=O)CCn1cnc3ccccc31)CC2 72347108 LQHOIUZDNFBYNN-UHFFFAOYSA-N 404.474 2.020 0 40 HEAB Cn1c(=O)c2ccc([C@@H]3CCCCN3C(=O)CCc3ccccc3)nc2n(C)c1=O 72377304 KRGQLUQLXXMLQI-IBGZPJMESA-N 406.486 2.319 0 40 HEAB CN(C)C(=O)N1CCC[C@@H](C(=O)N2CC[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)C1 84199956 XJDZHVLBQALZKU-ZACQAIPSSA-N 408.543 2.380 0 40 HEAB Cc1cncc(C(=O)N2Cc3ccccc3C3(CCN(CC(=O)N(C)C)CC3)C2)c1 96242435 ZGRZZCRBHBNZQL-UHFFFAOYSA-N 406.530 2.468 0 40 HEAB C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34CO)[C@]13CC[C@@H]2[C@@H]1CC(=O)O[C@H]1O3 119164594 FFFIFOWBAUGBLY-SRLZBOBHSA-N 406.519 2.136 0 40 HEAB C[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)N(c1ccccc1F)S(C)(=O)=O 220301773 DEYCYEYXSGLRMZ-OAHLLOKOSA-N 423.485 2.468 0 40 HEAB CN(C)[C@H](CN1C(O)=c2ccccc2=N[C@@]12C(=O)Nc1ccccc12)c1ccccc1 230078756 QHZKNAZWHFFRKC-RCZVLFRGSA-N 412.493 2.354 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3CCC[C@@](O)(c4cccnc4)[C@H]3C2)cc1 247907465 CRZSZIYXBOGNHY-ORYQWCPZSA-N 415.515 2.348 0 40 HEAB Cc1ccc(N2CCO[C@@]3(C2)C(=O)N(CC2CCOCC2)C[C@H]3c2ccccc2)nn1 306133640 MRWVHRHPQRWJDE-XUZZJYLKSA-N 422.529 2.413 0 40 HEAB COCCNC(=O)c1nnc2n1CC1(CC2)CCN(Cc2cccc(F)c2)CC1 306139625 TWBXORBXMIDBBG-UHFFFAOYSA-N 401.486 2.022 0 40 HEAB CC1(C)[C@H]2CC[C@]1(C)C(=O)N(c1ccc(S(=O)(=O)N3CCOCC3)cc1)C2=O 408721204 DZOFZBIKHGKAOP-OXJNMPFZSA-N 406.504 2.023 0 40 HEAB Cc1noc(C(C)(C)NC(=O)[C@H]2CCC[C@@H](C(=O)NC(C)(C)c3nc(C)no3)C2)n1 671907740 PBRIVGRAMVKPSQ-OKILXGFUSA-N 418.498 2.279 0 40 HEAB CCN(CCOC)C(=O)C[C@@H]1OC[C@H]2CN(Cc3ncc(C(F)(F)F)[nH]3)CC[C@@H]12 1565550603 DHJRTKUWBBGGLF-KFWWJZLASA-N 418.460 2.150 0 40 HEAB CCc1nc(N2C[C@H]3CN(C(=O)c4cnc5ccccc5n4)C[C@@H]3C2)nc(O)c1F 1888920878 YEOCGXAVBAOPHC-CHWSQXEVSA-N 408.437 2.035 0 40 HEAB CCOC(=O)c1cc(C(=O)OC)c(N2C(=O)C[C@H](N(O)c3ccccc3)C2=O)s1 2409201 PSEBZKVKYNDCFJ-ZDUSSCGKSA-N 418.427 2.239 0 40 HEAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)Nc1ccc2c(c1)OCCO2 2664048 HIHXOWJLCXLIKK-KRWDZBQOSA-N 420.425 2.041 0 40 HEAB CCOC(=O)C1=C(c2ccccc2)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccc(O)cc1 2701588 RGFKIVFDUGMENI-OAHLLOKOSA-N 405.410 2.301 0 40 HEAB O=C(NN1C[C@@H](C(=O)OCC(=O)c2cccs2)CC1=O)c1ccc(Cl)cc1 4555532 IJAOMHOYUCDMLJ-LBPRGKRZSA-N 406.847 2.321 0 40 HEAB COc1ccc(OCC(=O)N(CCc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 4749895 CEGZRTVYJWLESV-SFHVURJKSA-N 403.500 2.332 0 40 HEAB CCc1ccc(-n2c(C)c(C)n3c4c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c4nc23)cc1 4912133 QTLORTNWKWHXET-AWEZNQCLSA-N 407.474 2.468 0 40 HEAB O[C@@H](CNC[C@H](O)[C@@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 5844792 KOHIRBRYDXPAMZ-GPHNJDIKSA-N 405.441 2.364 0 40 HEAB fda COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCC4)CC2)cc1 7654296 ZRAGLVPPHIQWLS-UHFFFAOYSA-N 406.529 2.392 0 40 HEAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cncc(Br)c2)C1=O 8158273 SEAQVAPDFDAKRF-QGZVFWFLSA-N 403.236 2.346 0 40 HEAB COCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccccc2OC)nc(C)n1 8622928 CYYHHSFTAGBNEM-SCTDSRPQSA-N 410.518 2.401 0 40 HEAB biogenic,in-vitro CC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 9305951 NFFYVVVDRPGJNK-OLZOCXBDSA-N 403.323 2.113 0 40 HEAB COc1ccc(NC(=O)c2ccc(CN3CCC(NS(C)(=O)=O)CC3)cc2)cc1 10043218 DMTCBMRGPSFHQL-UHFFFAOYSA-N 417.531 2.461 0 40 HEAB CCS(=O)(=O)c1ccc(NCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc1 11039443 IBPBIAIMQROPNJ-UHFFFAOYSA-N 403.504 2.298 0 40 HEAB COc1ccc(CNC(=O)Cn2nc3c4ccccc4nc(C4CC4)n3c2=O)cc1 12182438 REHHUBUEUSVRNW-UHFFFAOYSA-N 403.442 2.247 0 40 HEAB CCn1c(CCC(=O)N2CCC(C)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 12604215 YVAVPDJKYTVWHO-UHFFFAOYSA-N 406.552 2.498 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N2CCSc3ccccc32)cc1 14171446 UIXDSOCRAGLJIP-UHFFFAOYSA-N 419.528 2.404 0 40 HEAB CN(CC(=O)Nc1ccccc1Br)C(=O)C1CCN(C(=O)C2CC2)CC1 18019641 UIRHRLBYMROTJT-UHFFFAOYSA-N 422.323 2.495 0 40 HEAB COc1ccc(Cl)cc1C(=O)N1C[C@H]2Cc3cn(CCNC(C)=O)nc3[C@H]2C1 19021897 AGFDBRLDDHFQJF-DYVFJYSZSA-N 402.882 2.093 0 40 HEAB CN(C)c1cc([C@@H]2CCCN(C(=O)Cc3cccnc3)C2)nc(-c2cnccn2)n1 19584668 JIIYPRONWFFPJO-QGZVFWFLSA-N 403.490 2.343 0 40 HEAB O=C(Cc1ccccc1)NC(NCCN1CCOCC1)(C(F)(F)F)C(F)(F)F 22916548 QGIJKVQHDAFYEB-UHFFFAOYSA-N 413.362 2.088 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCc1ccc2c(c1)OCO2 24710015 HVDCNJCECGIPHQ-UHFFFAOYSA-N 402.472 2.188 0 40 HEAB COc1ccc2c(c1)CCCN2C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 27064161 IKBIVBRCAXYSKR-HSZRJFAPSA-N 405.454 2.368 0 40 HEAB CCn1c(N2CCN(C(=O)Nc3ccccc3C)CC2)nc2c(C)nn(C)c2c1=O 28556858 GUILHBQRTWOEFK-UHFFFAOYSA-N 409.494 2.121 0 40 HEAB CCN(C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)[C@H]1CCS(=O)(=O)C1 32904931 SNLWCTSBGUHPMT-KRWDZBQOSA-N 422.528 2.137 0 40 HEAB CCS(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2cc(C(=O)O)ccc2Cl)c1 34863322 DJKMHJDCGWTUNN-UHFFFAOYSA-N 419.864 2.338 0 40 HEAB NC(=O)c1ccc(-c2nnn(C[C@H](O)COc3cc(Cl)ccc3Cl)n2)cc1 45860768 WYNDPWUEXDOHBP-ZDUSSCGKSA-N 408.245 2.186 0 40 HEAB Cc1ccc(CNC(=O)C2CCN(C(=O)[C@@H](C)NC(=O)c3ccoc3)CC2)cc1F 48231247 OZYLRHHGYVYLGX-OAHLLOKOSA-N 415.465 2.400 0 40 HEAB CC(C)[C@H](C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1)N1CCCCC1 48310432 YJNCLHOMQXSYTK-OAQYLSRUSA-N 402.539 2.406 0 40 HEAB CN(C(=O)CNc1cccc(OCc2ccc(F)cc2)c1)[C@@H]1CCS(=O)(=O)C1 56270379 HCOOPCXSVWWYFS-GOSISDBHSA-N 406.479 2.462 0 40 HEAB C[C@](O)(CNC(=O)COc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1F 72285033 LFUODZOLYLOBLW-NRFANRHFSA-N 404.413 2.494 0 40 HEAB C[C@H](C(=O)N1CCC[C@]2(C1)NC(=O)c1ccccc1N2)c1n[nH]c(=O)c2ccccc12 72347546 AONIXYBOUUOSQA-LFVRLGFBSA-N 417.469 2.201 0 40 HEAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCOc3cccc(F)c32)C1=O 79103212 YNICOTNGZGQAGC-HXUWFJFHSA-N 401.369 2.157 0 40 HEAB CC(C)Cn1cnc2ccc(NC(=O)Cn3cnc4ccccc4c3=O)cc2c1=O 95479674 YFNKYIWEENLVGX-UHFFFAOYSA-N 403.442 2.401 0 40 HEAB CC(C)c1nnnn1CC(=O)OCc1csc(-c2ccc(S(C)(=O)=O)cc2)n1 95963138 GDFVNRIDTWWLJF-UHFFFAOYSA-N 421.504 2.067 0 40 HEAB Cc1nn(C)c(C)c1C(=O)N1CCC[C@@H](S(=O)(=O)N2CCc3ccccc32)C1 95999101 VHEAVCOAYCKASV-QGZVFWFLSA-N 402.520 2.034 0 40 HEAB C[C@H](C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1)n1cnc2ccccc2c1=O 96118823 ZDHJDJIVVGWCSC-CQSZACIVSA-N 412.471 2.136 0 40 HEAB COc1cccc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4CCC[C@H](C)C4)nc(=O)c32)c1 139079341 VOTLBBVNVMPCJL-SWLSCSKDSA-N 411.462 2.079 0 40 HEAB CN1CCC(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)CC1 219142202 DQKMVWXBOILNLT-UHFFFAOYSA-N 423.485 2.371 0 40 HEAB COc1ccccc1CCCNC(=O)CN(c1ccc(F)cc1F)S(C)(=O)=O 220091459 UDYVEJNQRFZXRU-UHFFFAOYSA-N 412.458 2.488 0 40 HEAB CCCNC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)cc1 224592097 SVFGHEHXWGBPMA-UHFFFAOYSA-N 419.503 2.094 0 40 HEAB COc1ccccc1CNC(=O)C(=O)NCc1ccc([C@H](O)c2ccco2)s1 253472564 NPHDKDBBJUCLAL-GOSISDBHSA-N 400.456 2.364 0 40 HEAB O=C(c1cncc(Br)c1)N1CCC(n2cnc3ncccc3c2=O)CC1 390831674 UBQYDBKROIQOPA-UHFFFAOYSA-N 414.263 2.426 0 40 HEAB COc1ccc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2)cc1 408605158 MTJJEAKNLYRZRH-HNNXBMFYSA-N 420.487 2.122 0 40 HEAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCCCn1ccnc1 408617900 FAXLUXKHICOGES-UHFFFAOYSA-N 420.535 2.033 0 40 HEAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)C1=O 409209714 HKZXCFMEKKKQCB-BTAWCLGRSA-N 403.460 2.255 0 40 HEAB COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(N)=O 409233213 DKZQHEHFAHMHIT-RIYZIHGNSA-N 401.806 2.310 0 40 HEAB C[C@H](NC(=O)c1cccc(C(=O)N[C@H](C)C2=CCN(C)CC2)c1)C1=CCN(C)CC1 512142167 HPTOQRYVSFLGJA-HDICACEKSA-N 410.562 2.447 0 40 HEAB COC[C@H]1CC2(CCN(C(=O)CCc3cncnc3)CC2)CN1Cc1cccnc1 585103252 AWUKOVWDJZWHEU-OAQYLSRUSA-N 409.534 2.334 0 40 HEAB Cc1ccc(C(=O)N2CCN3C(=O)OC4(CCN(c5ccnc(C)n5)CC4)[C@@H]3C2)cc1 1549160720 AZXPRMPHMFUTGL-IBGZPJMESA-N 421.501 2.409 0 40 HEAB O=C([C@@H]1CN(CC2CCOCC2)[C@H]2c3ccccc3OC[C@@H]12)N1CCC(O)CC1 1772595961 WBEHUNJPBQXQRP-URVUXULASA-N 400.519 2.078 0 40 HEAB Cc1cc(N2CCC[C@](O)(CNC(=O)CCCn3c(C)nc4ccccc43)C2)ncn1 2037880027 MKJYOAGZBNIXDT-QHCPKHFHSA-N 422.533 2.371 0 40 HEAB Cc1c(NS(=O)(=O)c2cccc3nsnc23)c(=O)n(-c2ccccc2)n1C 792246 RSVAGGBBUPGAMW-UHFFFAOYSA-N 401.473 2.290 0 40 HEAB CCOC(=O)c1c(NC(=O)CSc2nc(N)cc(N)n2)sc2c1CCCC2 3605668 BHDZIZBSMJDBQM-UHFFFAOYSA-N 407.521 2.489 0 40 HEAB Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)NCCOc2ccccc2C)cc1 3627924 ALSKUIJRIDSDJA-GOSISDBHSA-N 416.499 2.178 0 40 HEAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)NCc1ccccc1 4045774 YDFNCVPEBZBHFU-YCRPNKLZSA-N 410.426 2.180 0 40 HEAB biogenic CCOc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(OC)cc4)nc32)cc1 4518744 UBVCNZBXULYDLH-UHFFFAOYSA-N 405.414 2.282 0 40 HEAB COCCSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)s1 4731952 PLICNZMGGFUWBA-NSHDSACASA-N 408.505 2.277 0 40 HEAB CCOC(=O)C1=C(COC(=O)Cc2ccc(Br)cc2)NC(=O)N[C@@H]1C 5896879 WZWNFUPMQRNKEZ-SNVBAGLBSA-N 411.252 2.053 0 40 HEAB CCOC(=O)N1CCN(C(=O)CCS(=O)(=O)c2ccc3ccccc3c2)CC1 6463531 BIVYFLUBVZXOCE-UHFFFAOYSA-N 404.488 2.304 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(F)cc2)n1 6552124 FNHQFOUDGVLGJS-UHFFFAOYSA-N 422.467 2.094 0 40 HEAB O=C(NC[C@@H]1CCCO1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 8132009 MILIEMWTZHFHBV-IBGZPJMESA-N 400.500 2.342 0 40 HEAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)NCCc1cccs1 8720508 BZTUPJLBGGIGKO-UHFFFAOYSA-N 411.574 2.379 0 40 HEAB COc1ccc2[nH]cc(CCNC(=O)[C@@H]3CCCN(c4ncnc5[nH]cnc45)C3)c2c1 8791971 QBNWVXYLXLVUKC-OAHLLOKOSA-N 419.489 2.418 0 40 HEAB biogenic Cc1cn2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc2n1-c1ccccc1N 9059818 FXLRLGRANPTEJA-UHFFFAOYSA-N 414.469 2.272 0 40 HEAB O=C(CCNc1nc(Cl)nc2[nH]cnc12)N1CCN(c2ccc(F)cc2)CC1 9422921 WDNQYTFDUQKMJE-UHFFFAOYSA-N 403.849 2.296 0 40 HEAB COc1ccc(-n2nnc3c(N4CCN(C(=O)CC(C)(C)C)CC4)ncnc32)cc1 9850047 YGGPMUDRSBSJBG-UHFFFAOYSA-N 409.494 2.304 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)C[C@@H](NC(N)=O)c3ccccc3)CC2)c(F)c1 9979391 TUBIZFWJTUTTNG-LJQANCHMSA-N 412.465 2.477 0 40 HEAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)Cc1c(C)nc2nc(N)nn2c1C 10904790 UBBKFSWHRMWYBW-UHFFFAOYSA-N 418.505 2.044 0 40 HEAB CCOc1cc(N2CCN(S(=O)(=O)c3cc(C)c(OC)cc3C)CC2)nc(C)n1 12224648 FCWBSUQMXDSAAN-UHFFFAOYSA-N 420.535 2.320 0 40 HEAB Cc1cc(S(=O)(=O)N2CCN(c3ccc(-c4cccnc4)nn3)CC2)ccc1F 12443510 QANLEUYZHHFAMQ-UHFFFAOYSA-N 413.478 2.497 0 40 HEAB COc1ccccc1COC[C@H](O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O 12791038 LVVFDSQIWATYLF-GOSISDBHSA-N 424.432 2.308 0 40 HEAB CCn1c(SCC(=O)NCCCN2CCCC2=O)nc2sc(C)c(C)c2c1=O 13005085 SHCCKMRDALXLPD-UHFFFAOYSA-N 422.576 2.316 0 40 HEAB COc1ccccc1NC(=O)Cc1noc(COC(=O)c2ccc(F)cc2N)n1 14241696 QNJPWALULOTLQU-UHFFFAOYSA-N 400.366 2.338 0 40 HEAB COCCN1CCN(C(=O)c2cn(C(C)C)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 16839186 IWTWDYCSGGEQJQ-UHFFFAOYSA-N 423.517 2.124 0 40 HEAB Cc1ccc(C2(CN3CCC(NC(=O)CN4C(=O)CSC4=O)CC3)CC2)cc1 19208373 ABNVHOMYVTYNTJ-UHFFFAOYSA-N 401.532 2.303 0 40 HEAB COCCn1nnnc1[C@H](c1ccccn1)N1CCN(c2cccc(C)c2C)CC1 19235628 DYXIQPILFZOLRE-NRFANRHFSA-N 407.522 2.243 0 40 HEAB CCn1cc(-c2cc(C(=O)N[C@H]3CC(=O)N(c4cccc(OC)c4)C3)on2)c(C)n1 19524713 KYEYCFWGPRSEML-AWEZNQCLSA-N 409.446 2.410 0 40 HEAB Cn1c(=O)c2ccc([C@@H]3CCCN(Cc4ccc5[nH]ccc5c4)C3)nc2n(C)c1=O 19743006 BUXKPEHGVAARBH-QGZVFWFLSA-N 403.486 2.493 0 40 HEAB COc1ccc([C@H]([C@H](C(=O)c2ccco2)N2CCOCC2)N2CCOCC2)cc1 19879788 APERADPRRICLFL-NHCUHLMSSA-N 400.475 2.245 0 40 HEAB CCn1c(=O)n(CC)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc21 20214979 BPJOKRPKYSMJPW-UHFFFAOYSA-N 414.531 2.354 0 40 HEAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 20461923 SQZAFXUQEJDVNP-AWEZNQCLSA-N 422.503 2.356 0 40 HEAB O=C1C[C@H](N2CCC(n3nnc(-c4cccs4)n3)CC2)C(=O)N1c1ccccc1 25174451 SWKSABFBQXPQPK-INIZCTEOSA-N 408.487 2.371 0 40 HEAB C[C@H](C(=O)NC1CC1)N1CCN(S(=O)(=O)c2ccccc2-c2ccccc2)CC1 32759441 ZTOQXHRRPXIXPS-QGZVFWFLSA-N 413.543 2.327 0 40 HEAB C[C@@H](C(=O)N(C)C1CCCCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 33040262 UXGBFKQMBYTDIO-INIZCTEOSA-N 411.543 2.312 0 40 HEAB O=C(Nc1cccc(-n2cc[nH]c2=O)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 40155104 PHIBQFGBAYOYCS-UHFFFAOYSA-N 412.471 2.202 0 40 HEAB O=C(CCn1nc(-c2ccc3c(c2)OCO3)ccc1=O)NCc1ccc2c(c1)OCO2 41253848 AZWKFDOPZDMISU-UHFFFAOYSA-N 421.409 2.074 0 40 HEAB Cc1c(C)c(C)c(S(=O)(=O)N2CCC(N3CCC[C@@H]3C(N)=O)CC2)c(C)c1C 58137629 WTJFGIQDRFUYPP-LJQANCHMSA-N 407.580 2.332 0 40 HEAB COc1cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc(OC)c1OCC(N)=O 96920264 MWEBGRJGXASTLZ-VGOFMYFVSA-N 400.362 2.052 0 40 HEAB COc1ccc2c(C)c(CC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1 213455479 FNRNYVURAACLBA-JKSUJKDBSA-N 420.465 2.460 0 40 HEAB COc1ccccc1OCCNC(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223628438 OBMVZRQESMXSRX-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB CCOC(=O)c1cc(C(C)=O)nn(-c2ccc(I)cc2)c1=O 225967255 PTJMNSKWNNSTJV-UHFFFAOYSA-N 412.183 2.216 0 40 HEAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)c3cc(O)nc(O)n3)C2)o1 257305396 SPUYEPHXOZIXKW-CQSZACIVSA-N 410.430 2.495 0 40 HEAB COc1ccccc1OCCNC(=O)c1cccc(-n2ccnc2S(C)(=O)=O)c1 390829473 ZIHBZYXASFYLTC-UHFFFAOYSA-N 415.471 2.093 0 40 HEAB COc1ccc([C@H]2[C@@H](C(=O)Nc3cccc(C(=O)NC(N)=O)c3)CCC(=O)N2C)cc1 571652479 OUILPLBJOBMEJA-HKUYNNGSSA-N 424.457 2.052 0 40 HEAB O=C(NCCN1Cc2cc(Cl)ccc2OCC1=O)c1cccc2c1OCCO2 575615990 INQLPODEGMWYHT-UHFFFAOYSA-N 402.834 2.262 0 40 HEAB CS(=O)(=O)N[C@H]1CCCN(c2ncc(Br)cc2C(F)(F)F)C1 1655720535 IFTIOFBVVOAMRE-VIFPVBQESA-N 402.236 2.381 0 40 HEAB Cn1nccc1C(=O)N1CCCN(c2ccc3nnc(-c4cccc(F)c4)n3n2)CC1 1775972075 ANXDEZMAWYAWTR-UHFFFAOYSA-N 420.452 2.016 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)NC[C@H](O)c3cc(-c4ccco4)cs3)cc21 1775972413 ZJKMEQNHUVAOBB-AWEZNQCLSA-N 420.468 2.465 0 40 HEAB COc1ccc(CCC(=O)N2C[C@@H]3CN(c4nc(C)c(F)c(O)n4)C[C@H]3C2)cc1 1888882176 SNRZXBHXUXDSQQ-HZPDHXFCSA-N 400.454 2.166 0 40 HEAB Cc1cc(N2CCC[C@](O)(CNC(=O)CCc3ccc4nc(C)[nH]c4c3)C2)ncn1 2037880034 NMGFQGHRGBEBJK-QFIPXVFZSA-N 408.506 2.050 0 40 HEAB COc1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3CCCCN3C2=O)CC1 2183634 NMXMKHRTIDKBIR-IBGZPJMESA-N 400.523 2.414 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)CNC(=O)c2cccc(F)c2)cc1 3317488 WOQIYGYUIKMJFB-GFCCVEGCSA-N 401.394 2.084 0 40 HEAB O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2cccs2)CC1 3428292 WHVKRTDBVRGWFR-GQCTYLIASA-N 406.485 2.023 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CNC(=O)c2ccc(C)cc2)c1C 3428572 MDMMMERUNBYWFS-CQSZACIVSA-N 400.431 2.271 0 40 HEAB O=C(NCCCn1ccnc1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 4040526 XNEHZTCYCXYRSX-FQEVSTJZSA-N 402.454 2.297 0 40 HEAB CN(C)CC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccccc3CN(C)C)c(=O)n1C2 4237219 STCVQLMTRRJTIL-PKOBYXMFSA-N 408.546 2.084 0 40 HEAB biogenic,in-vitro CC(C)c1nnc(NC(=O)Cn2nc(-c3ccc4c(c3)OCCO4)ccc2=O)s1 4968191 SCYKFKYAQUPOMF-UHFFFAOYSA-N 413.459 2.295 0 40 HEAB COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1 6335589 ONHYILZIZBFMAK-UHFFFAOYSA-N 414.936 2.486 0 40 HEAB CCOc1ccc(NC(=O)C(=O)NCC(=O)Nc2cc(Cl)ccc2OC)cc1 6892478 SSMBCXVFCHZCRK-UHFFFAOYSA-N 405.838 2.441 0 40 HEAB CCCn1c(N)c(N(CCOC)C(=O)c2ccc(-c3ccccc3)cc2)c(=O)[nH]c1=O 7986973 IVWWIPRFIBGYNC-UHFFFAOYSA-N 422.485 2.489 0 40 HEAB CCN(CC(=O)Nc1ccccc1OC)C(=O)c1cccc(CS(C)(=O)=O)c1 8072972 ZYDJPGJAMBARTG-UHFFFAOYSA-N 404.488 2.341 0 40 HEAB COC(=O)c1ccc(O)c(NS(=O)(=O)c2cc(N3CCCC3=O)ccc2C)c1 8782701 YRNWPBLJQRZGOZ-UHFFFAOYSA-N 404.444 2.415 0 40 HEAB Cc1nc2ccc(S(=O)(=O)NCCn3nc(-c4ccco4)ccc3=O)cc2s1 8954724 CKKZTYGWSAEHPY-UHFFFAOYSA-N 416.484 2.400 0 40 HEAB CCN(CC)CCn1c(C)cn2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc12 10233413 NXIVRENFYDOQGU-UHFFFAOYSA-N 422.533 2.042 0 40 HEAB COC(=O)c1ccc([C@H]2c3c(-c4cccs4)nnc(O)c3Nc3nnnn32)cc1 10297751 NRXXWQTWWCIOBN-HNNXBMFYSA-N 407.415 2.379 0 40 HEAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1ccnc1 10809775 FZJSDMZWPOVHLD-UHFFFAOYSA-N 406.508 2.484 0 40 HEAB CCCCCn1c(SCC(=O)N2CCN(S(C)(=O)=O)CC2)nc2ccccc21 11487873 HQZANBCWMRJSOY-UHFFFAOYSA-N 424.592 2.422 0 40 HEAB Cc1occc1-c1nc(N2CCOCC2)ncc1-c1ccnc(N2CCOCC2)n1 12667791 NLEBLTYKKWZHLV-UHFFFAOYSA-N 408.462 2.175 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cccc3c2O[C@@H](C)[C@H]3C)CC1 12697233 LRZYQGFVPCWVHE-OCCSQVGLSA-N 419.503 2.323 0 40 HEAB C[C@@H](NC(=O)CSc1nnc(-c2cccs2)n1CC(N)=O)c1ccccc1 12769105 XKOAHXBXFLURTM-GFCCVEGCSA-N 401.517 2.461 0 40 HEAB NS(=O)(=O)c1ccc(/C=C/C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc1 12769609 KCYPTVDIQVQITB-JIIJFUIFSA-N 413.499 2.225 0 40 HEAB NS(=O)(=O)c1ccc(C(=O)O[C@H](C(=O)N2CCCCC2)c2ccccc2)cc1 12939083 VCYNOTVNNVVPMB-SFHVURJKSA-N 402.472 2.245 0 40 HEAB COc1ccc2oc(=O)c(-c3ccc(OCC(=O)N4CCN(C=O)CC4)cc3)cc2c1 13691898 SCIVSDYPJQUAHX-UHFFFAOYSA-N 422.437 2.148 0 40 HEAB O=S1(=O)CC[C@@H](Cc2nnc(SC[C@@H]3CN(Cc4ccccc4)CCO3)o2)C1 14200795 AAWQWFCPUUHAOD-IRXDYDNUSA-N 423.560 2.040 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)NCc2ccccn2)cc1 15391145 VJMHYUIJPILBMX-KRWDZBQOSA-N 403.504 2.340 0 40 HEAB COc1c(C)cnc2c1c(=O)n(CC(=O)Nc1ccc(Cl)c(Cl)c1)c(=O)n2C 15880307 IADYPPNQYZHAKL-UHFFFAOYSA-N 423.256 2.358 0 40 HEAB CCN1CCC2(CC1)NC(=O)N([C@H]1CCCN(C(=O)CCc3ccccc3)C1)C2=O 19699913 GGWOQYZYCLOOSP-IBGZPJMESA-N 412.534 2.017 0 40 HEAB O=C([C@H](c1ccc(F)cc1)N1CCOCC1)N1CCCN(Cc2ccccn2)CC1 19717202 UMLPJEOYPCTTLS-QFIPXVFZSA-N 412.509 2.329 0 40 HEAB Cc1nn(C)c(C)c1CN(C)C(=O)Cn1cc(NC(=O)Cc2ccccc2F)cn1 19749405 WEXBNEMXDXAFDA-UHFFFAOYSA-N 412.469 2.212 0 40 HEAB Cc1ncc(C(=O)NCc2ccc(F)cc2)c([C@H]2CCCCN2CC(=O)N(C)C)n1 19766954 QNPYXJOULJRIMR-LJQANCHMSA-N 413.497 2.469 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc(F)cc1 20036597 GLUZKFVDOURPNG-UHFFFAOYSA-N 414.480 2.420 0 40 HEAB COCCn1nnnc1[C@H](c1ccc(OC)cc1OC)N1CCc2ccccc2C1 20121004 UOKURPAKNIWCJN-NRFANRHFSA-N 409.490 2.484 0 40 HEAB COc1cc(CNC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)cc(OC)c1OC 22327794 MGZJTORCCOSSCK-UHFFFAOYSA-N 422.503 2.103 0 40 HEAB O=C(CSc1ccc(C(=O)N2CCCC2)cn1)N1CCN(c2ccccn2)CC1 32907208 ASOOYOVXSZYIBN-UHFFFAOYSA-N 411.531 2.154 0 40 HEAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCN(C[C@@H]3CCCO3)CC2)CC1 32987897 SAXFXRLTODRJIS-UVIRAJKCSA-N 411.546 2.262 0 40 HEAB CCOC(=O)C1CCN(c2ncc(S(=O)(=O)c3ccc(CC)cc3)c(N)n2)CC1 33301991 VGNGYLVECKENQT-UHFFFAOYSA-N 418.519 2.234 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(C)c1 34857577 YTXGVDIJZJGZTF-NRFANRHFSA-N 409.486 2.226 0 40 HEAB COc1ccccc1NC(=O)CC[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O 36589714 KRDXIBAZNNLVCI-OAHLLOKOSA-N 411.414 2.468 0 40 HEAB O=S(=O)(NCCOc1cc(N2CCCC2)ncn1)c1ccc(C(F)(F)F)cc1 36708026 FNJABSHCKSUXGO-UHFFFAOYSA-N 416.425 2.453 0 40 HEAB CCN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1cc(C)ccc1OC 39985680 APFAXCFETAFQIJ-UHFFFAOYSA-N 406.460 2.382 0 40 HEAB CCc1ccc(NCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1 39987703 JKIRJGAINFABQI-UHFFFAOYSA-N 405.495 2.333 0 40 HEAB C[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)NC2CC2)c1 40024514 IYUYOMBTTNUHPE-CQSZACIVSA-N 417.487 2.381 0 40 HEAB Cc1ccc(N(Cc2ccco2)C(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)cc1 40069652 JZLYOKBGXPQHRW-UHFFFAOYSA-N 404.426 2.381 0 40 HEAB COc1ccccc1N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)S(C)(=O)=O 44848218 WCFWGPSGFYGVDY-UHFFFAOYSA-N 417.487 2.227 0 40 HEAB CS(=O)(=O)NCCNC(=O)c1cc(C2CC2)nc2onc(-c3ccccc3)c12 47077637 UERFKNCWGHAJSV-UHFFFAOYSA-N 400.460 2.046 0 40 HEAB O=C(COC(=O)Cn1ccc(=O)c2ccccc21)Nc1ccc(N2CCOCC2)cc1 48302700 KGWRNWWUNHFSCM-UHFFFAOYSA-N 421.453 2.020 0 40 HEAB CCOC(=O)C1=C(CN2CCCC2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 67286669 NXIOEXSOHOZZLO-LJQANCHMSA-N 403.479 2.361 0 40 HEAB COc1cc(CN2CCc3nc(-c4cccnc4)nc(O)c3C2)ccc1OCCO 72339878 FOPORUBFCGGERK-UHFFFAOYSA-N 408.458 2.182 0 40 HEAB O=C(NCc1cc(Br)c2c(c1)OCO2)[C@@H]1CCCN(C(=O)C2CC2)C1 89764296 HEQTULQOXONLSN-CYBMUJFWSA-N 409.280 2.443 0 40 HEAB CC(C)(C)OC(=O)N1CCOC[C@H]1c1noc(CCNC(=O)c2ccsc2)n1 95450945 FPADTGPQYIJQNI-ZDUSSCGKSA-N 408.480 2.412 0 40 HEAB CCN1CCN(c2ccc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)CC1 95950734 YPRXMHOHPZQPNN-PMACEKPBSA-N 410.518 2.108 0 40 HEAB O=C(NCc1c[nH]c2ccccc12)[C@H]1CCCN(c2ccc(-n3cncn3)nn2)C1 96395534 HSZWDGFYEYCSDP-HNNXBMFYSA-N 402.462 2.071 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)N2CCCN2[C@H]3c2ccccc2OC)c(OC)c1 101309870 YDDREUOVQZNTFY-PCCBWWKXSA-N 423.469 2.248 0 40 HEAB COc1ccc([C@@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1 113959027 ZTGQNXIHPCQDRM-MRXNPFEDSA-N 417.531 2.122 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc(Cl)c1Cl 140941846 QPRVELLNYPSJPB-VUKUWZNJSA-N 423.252 2.282 0 40 HEAB COc1cccc(OC)c1CNC(=O)CCc1ccc(S(=O)(=O)N(C)C)cc1 222880154 HHKJXWMPPABGGS-UHFFFAOYSA-N 406.504 2.203 0 40 HEAB COc1ccc(N(CC(=O)NC[C@H](C)c2ccccc2)S(C)(=O)=O)cc1OC 260793289 MQQGWXSOPJYHLQ-HNNXBMFYSA-N 406.504 2.390 0 40 HEAB Cc1ccc(C(=O)N2CCC3(CC2)CN(C)C[C@H](C(=O)NCc2ccco2)O3)s1 306123059 ADPBEXONMMKHNL-QGZVFWFLSA-N 417.531 2.271 0 40 HEAB COc1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)c(C)c2)c(OC)c1 408561877 WLSYPDVYWLWIDM-ZDUSSCGKSA-N 408.476 2.326 0 40 HEAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCOCC2)C1 408700702 KOVDGKPMZNBCLZ-KRWDZBQOSA-N 410.536 2.078 0 40 HEAB COC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(C)C2=O)cc1Br 409191611 JDOMXUFZMFOSQA-BJMVGYQFSA-N 403.616 2.177 0 40 HEAB Cc1cc(N2C[C@@H](c3nc(-c4ccc(S(N)(=O)=O)cc4)no3)CC2=O)ccc1F 510701086 KMEYKTNODDADMW-ZDUSSCGKSA-N 416.434 2.352 0 40 HEAB CCOC(=O)c1c(NC(=O)Cn2sc3ccccc3c2=O)sc(C(N)=O)c1C 565468739 GDQVSLLXHOOFNS-UHFFFAOYSA-N 419.484 2.347 0 40 HEAB O=C(CNC(=O)c1ccccc1)NC[C@@H]1OCCc2cn(Cc3ccccc3)nc21 585111243 KVXDCKOHTSEQKS-FQEVSTJZSA-N 404.470 2.091 0 40 HEAB Cc1nc(I)c(C(N)=O)c(C)c1I 1857779978 PCOQNOLYAWPWBB-UHFFFAOYSA-N 401.973 2.007 0 40 HEAB CSc1nc(C(F)F)cc(N2CCN(c3nc(C)nc4c3cnn4C)CC2)n1 1888897280 JXZDKHLPJXIUPB-UHFFFAOYSA-N 406.466 2.448 0 40 HEAB O=C(Nc1ccn([C@@H]2CO[C@@H](COC(=O)c3ccccc3)O2)c(=O)n1)c1ccccc1 1421357 CNXGJYLFZRXMGW-RBUKOAKNSA-N 421.409 2.224 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21)Nc1ccc(F)cc1 4483211 ZDQTVERLMUXYAC-HOTGVXAUSA-N 401.785 2.411 0 40 HEAB Cc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)C(=O)NC2CCCC2)C(C)C)o1 4895620 QJZCOBOWZPQJFJ-HKUYNNGSSA-N 419.522 2.220 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 6327652 RIZXJKLQAMZAKJ-UHFFFAOYSA-N 420.487 2.440 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(-n2cnnn2)cc1 8395749 SNHQBPCWFVSKOD-UHFFFAOYSA-N 412.475 2.008 0 40 HEAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3snnc3C)cc2)n1 9250874 WKHDOFODNXHNTA-UHFFFAOYSA-N 404.477 2.306 0 40 HEAB CC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)cc1 9632214 OGUVBKNFWGCSBZ-QFIPXVFZSA-N 423.425 2.066 0 40 HEAB COc1cc(NC(=O)c2nnn(CC(=O)Nc3cc(C)cc(C)c3)c2N)cc(OC)c1 9678040 CNWOFPJAALNJDD-UHFFFAOYSA-N 424.461 2.385 0 40 HEAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2nc(C)c(CC(=O)OCC)s2)n1 9720679 NJZLXKHLOFLTPN-UHFFFAOYSA-N 410.521 2.324 0 40 HEAB CC(C)[C@@H](NC(=O)c1cccs1)C(=O)NCc1ccc(N2CCOCC2)nc1 10719619 FKGWBBVYOLZGTN-GOSISDBHSA-N 402.520 2.051 0 40 HEAB CCn1nc(C)c(C(=O)N2CCC([C@@H]3Nc4ccccc4S(=O)(=O)N3)CC2)c1C 12089428 MLHTUGRHEJNOCN-LJQANCHMSA-N 417.535 2.102 0 40 HEAB CCN(CC)CCn1c(N)cc(=O)n(CC(=O)Nc2c(C)cccc2C(C)C)c1=O 12847580 PMBSGHASWFIZNL-UHFFFAOYSA-N 415.538 2.005 0 40 HEAB CCOc1ccc(Br)cc1S(=O)(=O)N(CC)CC(=O)NC(C)C 12978368 ZXEASWUQOZCXFQ-UHFFFAOYSA-N 407.330 2.383 0 40 HEAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 13021523 SWHPPGAAPXIKBD-HUUCEWRRSA-N 410.540 2.128 0 40 HEAB COc1cc([C@H]2[C@H](C(=O)OC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)C)ccc1O 13582415 FWDVEWRYQLATFP-LMVRJCEZSA-N 422.474 2.344 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(OC)c(OC)c2)Oc2ccccc21 13679200 QCXZISOABFOTLH-GOSISDBHSA-N 406.460 2.260 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)N(C)Cc2ccc(Cl)s2)cc1 14121354 AMLHONKPSMIUCZ-UHFFFAOYSA-N 415.924 2.297 0 40 HEAB CCOC(=O)N1CCN(C(=O)COC(=O)c2oc3ccc(OC)cc3c2C)CC1 15940826 IHEWIDOWPUTLAW-UHFFFAOYSA-N 404.419 2.207 0 40 HEAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O)cc1 17093099 QKUZXNAWEBVQLA-IHXXTUNLSA-N 422.503 2.066 0 40 HEAB COc1ccc(CN(C(=O)COC(=O)c2ccc(CNC(N)=O)cc2)C2CC2)cc1 19352354 SWCSWCPBHOGZBD-UHFFFAOYSA-N 411.458 2.212 0 40 HEAB CCn1cc(S(=O)(=O)N2CCC(c3cc(C(=O)N4CCCCC4)on3)CC2)cn1 19525016 LDVXUAGWWSRHGU-UHFFFAOYSA-N 421.523 2.085 0 40 HEAB CN(C)C(=O)[C@H]1CN(CCOc2ccc(F)cc2)C[C@@]12COc1ccccc1C2=O 19581374 MSXGSEOEVJUTPV-AUSIDOKSSA-N 412.461 2.486 0 40 HEAB CO[C@@H]1CCC[C@H](C(=O)N2C[C@@H](c3ccc(F)c(F)c3)[C@@]3(COCCC(=O)N3)C2)C1 19592637 JEJJMJMZMVRTLV-GEYWLOKFSA-N 422.472 2.371 0 40 HEAB COc1cccc(-c2cnc(N(C)C)nc2[C@H]2CCCN2S(=O)(=O)N(C)C)c1 19689709 OXZLWJFLTLEKKL-QGZVFWFLSA-N 405.524 2.162 0 40 HEAB CC(=O)N1CC[C@@](Cc2cc(-c3ccccc3)no2)(C(=O)NCc2nonc2C)C1 19703495 UISRQEAZHYTRPM-NRFANRHFSA-N 409.446 2.131 0 40 HEAB Cc1cnc(C(=O)N[C@H]2CCCN(C(=O)CCN3CCc4ccccc43)CC2)cn1 19749113 GGBCTYANBIJUSE-IBGZPJMESA-N 407.518 2.349 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1OC 20005050 UWAAYIDDSFSJLH-QGZVFWFLSA-N 406.504 2.118 0 40 HEAB Cc1cc(NC(=O)C(=O)NC[C@H](c2cccn2C)N2CCc3ccccc3C2)no1 21155488 XQYVCRQTKDWIHX-LJQANCHMSA-N 407.474 2.176 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3nc(C)cs3)CC2)cc1 21481968 VFNBAACIFMWVLN-UHFFFAOYSA-N 409.533 2.177 0 40 HEAB COc1ccc(OC)c(NC(=O)C[C@@H]2N=C(NC(=N)Nc3ccccc3)N=C2O)c1 22607394 HLILHOUONKJDDA-HNNXBMFYSA-N 410.434 2.364 0 40 HEAB O=C(O)CCc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)nc1O 22799444 MAFMNBVENUWBBU-UHFFFAOYSA-N 402.354 2.344 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(C)C[C@H]2c2ccccc2)cc1 24443771 UYAMNWDMXWUSSK-FQEVSTJZSA-N 401.532 2.179 0 40 HEAB CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2c3ccccc3C[C@@H]2C)c1 24803049 AMPWNDMQJRWQCI-AWEZNQCLSA-N 402.472 2.119 0 40 HEAB CN(C)[C@@H](CNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccsc1 25329117 JNGPFHZANKXHDS-WBVHZDCISA-N 415.515 2.291 0 40 HEAB COc1cc([C@H]2c3cc4c(cc3[C@@H](O)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1O 25557986 YVCVYCSAAZQOJI-YJQAKTFBSA-N 400.383 2.106 0 40 HEAB CCCn1c(=O)[nH]c(=O)c2cc(C(=O)N[C@@H](c3ccc(OC)cc3)C3CC3)cnc21 30002853 RFNBHLWMIUEZKR-GOSISDBHSA-N 408.458 2.385 0 40 HEAB O=C(NC[C@@H]1COc2ccccc2O1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 31242709 DAYUAJACZRZECU-HUUCEWRRSA-N 422.528 2.105 0 40 HEAB CCn1c(SCC(=O)N2CCN(C[C@@H]3CCCO3)CC2)nnc1-c1ccccc1 32731485 QLMCGSALVRMDIB-SFHVURJKSA-N 415.563 2.380 0 40 HEAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC[C@@H](c3cccs3)N3CCCC3)ccc21 32761472 GYKSKLTZCWNQGI-KRWDZBQOSA-N 412.515 2.338 0 40 HEAB CCn1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)c(=O)c2ccc(C)nc21 32910032 ZPNQUETZBSQZIB-CYBMUJFWSA-N 422.441 2.008 0 40 HEAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 36007872 UHAUCIAEIFNMAE-FRRDWIJNSA-N 410.902 2.091 0 40 HEAB COc1ccc(N2C(=O)CN(Cc3ccc(C)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 36080534 RQYFBUQVABKIEE-VQTJNVASSA-N 400.500 2.018 0 40 HEAB NC(=O)c1c(SCC(=O)NCc2cccc(Cl)c2)sc2c(O)cc(=O)[nH]c12 40284438 HWNZSOBBTOBISA-UHFFFAOYSA-N 423.903 2.456 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N1CCN(c2nc3ccccc3n2C)CC1 44443723 LLSHOHIEOHQUHR-UHFFFAOYSA-N 400.504 2.401 0 40 HEAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1 44901708 LRUZTFLRRBGVAA-AWEZNQCLSA-N 409.483 2.325 0 40 HEAB Cc1ccc(C(=O)NCCSC2CCCC2)cc1S(=O)(=O)N1CCOCC1 46450336 WAKFXWKURSXWOB-UHFFFAOYSA-N 412.577 2.422 0 40 HEAB COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 52410700 BKACHMHEXHZPRP-UHFFFAOYSA-N 418.515 2.366 0 40 HEAB COC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccccc3F)c2C)cc1 67322794 ZLGLUYZHHHWZIN-UHFFFAOYSA-N 411.393 2.403 0 40 HEAB O=S(=O)(NC[C@]1(O)CCOc2ccccc21)c1ccc(Br)s1 77099998 MWDONLSMHPIZJI-CQSZACIVSA-N 404.307 2.459 0 40 HEAB COc1ccc(-c2nn([C@H](C)C(=O)N3C[C@H](C)O[C@@H](C)C3)c(=O)cc2OC)cc1 96101062 WSJDPNHONULBHO-SOUVJXGZSA-N 401.463 2.124 0 40 HEAB COc1ccc([C@H](CC(=O)N2CCOCC2)c2oc(C)cc(=O)c2O)cc1OC 96116280 VBYBDJPUFXFCAU-HNNXBMFYSA-N 403.431 2.052 0 40 HEAB biogenic CCS(=O)(=O)N1CCC(C(=O)NC[C@@H](O)c2cc(Cl)cc(Cl)c2)CC1 97576569 LEMJJRIOQDHGJB-OAHLLOKOSA-N 409.335 2.205 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21)Nc1cccc(Cl)c1 101387950 IHZJRGWYGHJROO-CVEARBPZSA-N 401.785 2.411 0 40 HEAB Cc1cccc(OCCNC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)c1C 223934092 ARDXDGAXPHFDHV-UHFFFAOYSA-N 405.520 2.355 0 40 HEAB COc1cccc(N(CCCC(=O)N2CC(=O)Nc3ccccc32)S(C)(=O)=O)c1 224990405 MPHUBDDWHRXXBW-UHFFFAOYSA-N 417.487 2.227 0 40 HEAB Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1S(=O)(=O)N1CCN(C)CC1 225070511 URBYLGOASXEPHT-UHFFFAOYSA-N 405.495 2.251 0 40 HEAB O=C(Cn1ccc(=O)c2cc(F)ccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1 225752201 WWNRUCIGVHCGCA-UHFFFAOYSA-N 423.444 2.214 0 40 HEAB CCOC(=O)c1c(NC(=O)CN(CC)Cc2ccncc2)sc(C(N)=O)c1C 502737249 IZVUTDVIJBADSI-UHFFFAOYSA-N 404.492 2.188 0 40 HEAB CCC(CC)C(=O)N1CCN2[C@H](CN(C(=O)c3ccc(Cl)cc3)C[C@@]2(C)CO)C1 514288513 BQGAOXPJYPZXSE-UGKGYDQZSA-N 421.969 2.496 0 40 HEAB biogenic,in-vitro Cn1cc(-c2nccnc2CNC(=O)[C@@H]2CCCN2c2nc3ccccc3o2)cn1 575619061 GHBXBJSIMUYOHA-KRWDZBQOSA-N 403.446 2.304 0 40 HEAB COCCn1cnc2c(N3C[C@@H]4CN(C(=O)Nc5cccc(C)c5)C[C@H]4C3)ncnc21 1888930655 XQTAGDLGECKLGY-IAGOWNOFSA-N 421.505 2.381 0 40 HEAB FC(F)(F)c1nnc2ccc(N3CC(Cn4cc(Br)cn4)C3)nn12 1889139359 ZAPIOSCVKODEQM-UHFFFAOYSA-N 402.178 2.239 0 40 HEAB Cc1nc(-n2cc(C(=O)c3cccc(N4CC(C)(C)C4=O)c3)nn2)nc2c1CCC2 1385054 ZCYMZYMCJYCXQG-UHFFFAOYSA-N 402.458 2.458 0 40 HEAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(F)c(F)c3)c2)CC1 2647624 NAVQOEGZOHGQPW-UHFFFAOYSA-N 423.441 2.070 0 40 HEAB C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(C)C[C@@H]1COc2ccccc2O1 5118868 FWHDRWBJYMHNFX-TZIWHRDSSA-N 409.530 2.491 0 40 HEAB C[C@@H](Sc1ccc(S(=O)(=O)N(C)C)cn1)C(=O)Nc1ccc2c(c1)OCO2 5635652 YNUODTDSIXFOKP-LLVKDONJSA-N 409.489 2.180 0 40 HEAB CCOc1cc([C@H]2NC(N)=Nc3nc4ccccc4n32)ccc1O[C@H](C)C(=O)N(C)C 7127223 WWGXNQPKKUVCPF-YJYMSZOUSA-N 422.489 2.387 0 40 HEAB CNC(=O)[C@@H]1CN(CC(=O)Nc2cccc(Br)c2)c2ccccc2O1 7252850 TWQLSLMSQUOZFA-INIZCTEOSA-N 404.264 2.401 0 40 HEAB O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1 7870957 SSAJZTTUZQDMSI-GOSISDBHSA-N 408.907 2.088 0 40 HEAB COCCOC(=O)c1c(NC(=O)CSc2ccccn2)sc(C(N)=O)c1C 7977532 NUWMLNLQOATVNB-UHFFFAOYSA-N 409.489 2.084 0 40 HEAB O=S(=O)(c1ccc(NC[C@H](c2ccccc2)N2CCCC2)nc1)N1CCOCC1 7980175 HZUNBGRHLSDHDA-HXUWFJFHSA-N 416.547 2.352 0 40 HEAB CN1CCN(c2ccccc2NC(=O)CCCN2C(=O)c3ccccc3C2=O)CC1 8194090 XPVBXPWGYCIQKF-UHFFFAOYSA-N 406.486 2.453 0 40 HEAB COc1ccc(NC(=O)CN(C)C(=O)[C@H]2CC(=O)N(Cc3ccc(C)cc3)C2)cc1 8313380 VRKBGUTUDSJUEK-SFHVURJKSA-N 409.486 2.449 0 40 HEAB Cc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2CCCOC(C)C)cc1 8617971 HCUSQKGQMFQZTO-UHFFFAOYSA-N 409.490 2.477 0 40 HEAB COc1cccc(-c2noc(CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)n2)c1 8735134 JDZZRMPMRVCGHF-OAQYLSRUSA-N 406.398 2.475 0 40 HEAB O=C(COc1ccc2c(c1)OC1(CCCCC1)CC2=O)N[C@@H]1C=CS(=O)(=O)C1 9483056 AYDJZVFDCROCIN-CQSZACIVSA-N 405.472 2.160 0 40 HEAB CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2cccs2)cc1 10232144 DESBLVMKZRDBQV-INIZCTEOSA-N 411.443 2.458 0 40 HEAB Cc1cc(C(=O)OCC(=O)Nc2cccc3ncccc23)cc(S(N)(=O)=O)c1C 11202975 JHYUUDFZPKXXLP-UHFFFAOYSA-N 413.455 2.295 0 40 HEAB COc1cc(CCC(=O)NCCn2nc3c(C)cc4ccc(C)cc4n3c2=O)on1 12146431 YOWVPFSHUBTARK-UHFFFAOYSA-N 409.446 2.012 0 40 HEAB CCn1c(=O)n(CC(=O)c2ccccc2)c2c(C(N)=O)nc(-c3ccsc3)nc21 12276845 CMWRARKHTAWMMY-UHFFFAOYSA-N 407.455 2.323 0 40 HEAB O=C(O)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1 12557254 OPXWYFZHEJHOSD-AWEZNQCLSA-N 404.444 2.094 0 40 HEAB COc1ccc(-n2nnnc2SCC(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc1 12801382 AYHIEMSFCHHRPR-QGZVFWFLSA-N 424.530 2.154 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)Nc1cccc(Cl)c1 13038285 YAJQANDIKBQQHH-UHFFFAOYSA-N 411.886 2.424 0 40 HEAB COc1ccc(-c2nc3n(n2)[C@@H](C(=O)Nc2ccc(OC)cc2OC)CC(=O)N3)cc1 14607343 XPFORRIPJXCJDF-MRXNPFEDSA-N 423.429 2.493 0 40 HEAB CCNc1nc(NCC)n2c(=S)n(CC(=O)Nc3ccc(C(C)=O)cc3)nc2n1 16778201 FQOMGNFVRIOMIV-UHFFFAOYSA-N 414.495 2.360 0 40 HEAB Nc1cc(Cl)ccc1C(=O)OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 17727509 ADOQTNVRIQLVPS-CQSZACIVSA-N 414.911 2.037 0 40 HEAB CN(CC(=O)Nc1ccccc1F)Cc1nc([C@H]2CCCNC2)cc(N(C)C)n1 19709985 SRXZBXPCDWSLNN-HNNXBMFYSA-N 400.502 2.219 0 40 HEAB COc1ccc(NC(=O)C2=CC(c3cccc(OC)c3)=NS(=O)(=O)N2C)cc1 20219990 XPUYNQIABSEUGU-UHFFFAOYSA-N 401.444 2.206 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)N2CCN(C)CC2)cc1C 22783084 RHWOOXMWTARDMM-HXUWFJFHSA-N 421.538 2.410 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCCn1ccnc1 23238559 DRDBSBVBOLXBTR-UHFFFAOYSA-N 420.535 2.277 0 40 HEAB O=C(CN1CCN(C(=O)[C@@H]2COc3ccc(Cl)cc3C2)CC1)N1CCCCCC1 35326094 USVGVIVGUVGURP-SFHVURJKSA-N 419.953 2.438 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1C[C@H](C)C[C@@H](C)C1 36390017 GXHCTNXALGCWEU-SPYBWZPUSA-N 410.536 2.265 0 40 HEAB Cc1nc(NCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc(N(C)C)n1 38670701 PMHZANMBNFFBTG-UHFFFAOYSA-N 419.429 2.140 0 40 HEAB COC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38772168 OGAMPSBQORFKNV-INIZCTEOSA-N 424.862 2.292 0 40 HEAB O=C1CN(Cc2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 55408481 PRHSNXBDVVEWJR-ZWKOTPCHSA-N 408.882 2.494 0 40 HEAB CCOC(=O)[C@H]1CCCN(C(=O)CN(C)C(=O)c2nc(OCC)ccc2Cl)C1 65475118 BDFRNEDSWZWYGW-ZDUSSCGKSA-N 411.886 2.007 0 40 HEAB COC(=O)CNC(=O)c1cccc(NC(=O)[C@](C)(c2ccc(F)cc2)N(C)C)c1 72301511 JDLBEMWTWFQBHA-NRFANRHFSA-N 401.438 2.144 0 40 HEAB CCc1nccn1-c1cccc(C2CCN(S(=O)(=O)c3cn(C)cn3)CC2)n1 72378817 SGVWWRSOBSMJCV-UHFFFAOYSA-N 400.508 2.132 0 40 HEAB CN(C)C[C@@H]1COc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)C1CC1 72394860 NHLBVQOKHNKKMB-YADHBBJMSA-N 421.541 2.475 0 40 HEAB O=C(NC[C@@H](O)c1ccccc1F)[C@@H]1CCCN1C1CCN(CC(F)(F)F)CC1 89813219 KHDCPGCENDOWTC-ZWKOTPCHSA-N 417.447 2.466 0 40 HEAB CC(C)(C)OC(=O)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccccc2)C3)CC1 98212970 YARPJKWYGPSMSD-KRWDZBQOSA-N 413.478 2.243 0 40 HEAB COc1cccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)c1 100033120 LMBICMXQWVASQA-IAGOWNOFSA-N 413.821 2.281 0 40 HEAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)n1 100082238 XDOKJIOIPZURBB-USJZOSNVSA-N 424.482 2.206 0 40 HEAB COc1ccc(-c2noc(CNC(=O)CCCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)n2)cc1 102785308 YQDZWTSYVARKAZ-IRXDYDNUSA-N 424.457 2.093 0 40 HEAB COc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1 223277529 MGVLTOWUFMUKKQ-UHFFFAOYSA-N 424.544 2.007 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N[C@H](C)COc1ccccc1 224835564 CNEISNIHQRUKOJ-MRXNPFEDSA-N 420.531 2.462 0 40 HEAB O=C(NCC1CCN(c2cccnc2)CC1)C(=O)Nc1cccc(N2CCCC2=O)c1 225657134 PVDOAWKSQWUGSJ-UHFFFAOYSA-N 421.501 2.180 0 40 HEAB O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc(I)c1 250104268 BVTWBDCZLDRIJA-NBLIUIFLSA-N 422.222 2.037 0 40 HEAB C[C@@H]1C[C@@H]1C(=O)N1CCC[C@H]1c1nn(CCO)cc1-c1ccnc(N2CCCC2)n1 253591285 LLGHVNXKGAKKAO-GJYPPUQNSA-N 410.522 2.252 0 40 HEAB CCn1ccc(NC(=O)[C@H]2CN(C(=O)c3cc4cccc(C)c4nc3C)CCN2C)n1 257274925 NNGFIDQSSDWXOV-LJQANCHMSA-N 420.517 2.463 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N(C)C(=O)[C@@H]2CCCCO2)CC1 257324514 WPAUOKQCNYRYJS-VVSUKSJXSA-N 402.535 2.392 0 40 HEAB COC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 408592773 LSABODSKOCTFIN-AWEZNQCLSA-N 408.476 2.026 0 40 HEAB Cc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3ccc(C(=O)NCC(=O)O)cc3)C2)cc1 532001635 BASPTTMOCPQZPB-SFHVURJKSA-N 423.469 2.300 0 40 HEAB CN1c2cc(F)c(NC(=O)c3ccc(Cn4ccnc4)cc3)cc2N(C)S1(=O)=O 575613544 SWOMTKMHFBQSKV-UHFFFAOYSA-N 415.450 2.454 0 40 HEAB Cc1ccccc1S(=O)(=O)N1CCC2(CC1)CO[C@@H](CN1CCC[C@@H](O)C1)C2 585104243 OPOZQYYXYAMFBD-RTBURBONSA-N 408.564 2.012 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)NC[C@H](O)c2ccc(-c3cccs3)s2)CC1 606440584 DCZROPPRZSVSIG-ZDUSSCGKSA-N 414.574 2.298 0 40 HEAB COC(=O)C1=C(CSc2nnc(N)s2)NC(=O)N[C@H]1c1ccc(Cl)cc1 5018294 ANMSRIKARCVMKF-NSHDSACASA-N 411.896 2.347 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1C 5229294 IFPABEZEEPNRMU-QILLFSRXSA-N 410.536 2.208 0 40 HEAB Cc1csc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)n1 5254463 PNAWMZCWLZMQPW-UHFFFAOYSA-N 407.565 2.179 0 40 HEAB CCc1ccccc1N1C[C@H](C(=O)OCCN2C(=O)c3ccccc3C2=O)CC1=O 5786462 KDRSUWPXBBUUSI-MRXNPFEDSA-N 406.438 2.441 0 40 HEAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)C1=O 6392830 BGXXSNQRFFTHAF-HSZRJFAPSA-N 421.453 2.352 0 40 HEAB CCOC(=O)CS[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 7506429 WACNNKVKIUGGJK-CYBMUJFWSA-N 400.522 2.094 0 40 HEAB COc1ccc(NC(=O)COc2ccc3c(c2)CCC3)cc1S(=O)(=O)N(C)C 7978603 RWGARWKZNYBQFB-UHFFFAOYSA-N 404.488 2.452 0 40 HEAB CN(C[C@H]1COc2ccccc2O1)C(=O)CCn1nc(-c2cccs2)oc1=O 8751482 WWEVXMKXGQLFNN-ZDUSSCGKSA-N 401.444 2.253 0 40 HEAB Cc1cccc(NC(=O)CNC(=O)CN2C(=O)N[C@@](C)(CCC(C)C)C2=O)c1C 8886159 AZMRZVAZSBUMLN-NRFANRHFSA-N 402.495 2.105 0 40 HEAB Cn1nc(C(=O)Nn2cnc3scc(-c4ccco4)c3c2=O)c2ccccc2c1=O 9465025 MBRVJURCUJPEKE-UHFFFAOYSA-N 419.422 2.349 0 40 HEAB Cc1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NC2CC2)cc1Cl 9827513 YDNFOHYCCGAPPU-UHFFFAOYSA-N 408.911 2.347 0 40 HEAB Cc1nc2c(C(N)=O)ncn2c(C)c1CCC(=O)NCCc1c[nH]c2ccccc12 9858282 DCVSDLHUXIPQBZ-UHFFFAOYSA-N 404.474 2.218 0 40 HEAB Cn1ncc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(Cl)c1=O 10231814 CXNLYSLQDGZFON-UHFFFAOYSA-N 418.906 2.098 0 40 HEAB CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)c1 10601138 YRDQOIPOQOWDBS-CQSZACIVSA-N 418.471 2.371 0 40 HEAB CC(C)[C@H](NC(=O)c1cccs1)C(=O)NCc1ccc(N2CCOCC2)nc1 10719617 FKGWBBVYOLZGTN-SFHVURJKSA-N 402.520 2.051 0 40 HEAB Cc1cc(=O)c(C(=O)O[C@H](C)C(=O)N2CCC(C)CC2)nn1-c1ccccc1F 11275101 NZVXCFMOBALPIQ-OAHLLOKOSA-N 401.438 2.484 0 40 HEAB CC(=O)c1cccc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)c1 11858228 SOXYMBKWJDGMDT-LBPRGKRZSA-N 422.484 2.003 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)CCc3ccccc3O)CC2)cc1 12781168 LMIJUWJFOWVDFK-UHFFFAOYSA-N 418.515 2.303 0 40 HEAB Cc1ccsc1CN(C)C(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 14170357 QFSBKJKBJDOGQF-UHFFFAOYSA-N 423.560 2.419 0 40 HEAB Cc1cc(C)c(NC(=O)CNC(=O)CNC(=O)NCc2ccc(F)cc2)c(C)c1 14413288 ZJTKSLZLVQTYJQ-UHFFFAOYSA-N 400.454 2.305 0 40 HEAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1n[nH]c(=O)n1Cc1ccccc1 16684919 ZNQYZADYQYCRNP-AWEZNQCLSA-N 423.498 2.476 0 40 HEAB Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)NC[C@H]1CCCO1)CC1(CCOCC1)O2 19218661 DOXGOFGWYJNQPB-DLBZAZTESA-N 402.491 2.063 0 40 HEAB NS(=O)(=O)c1ccc(OCC(=O)N[C@H](Cc2cccs2)c2nccs2)cc1 19343312 BRVMSGVIESBUKV-OAHLLOKOSA-N 423.541 2.331 0 40 HEAB COc1ccc2c(c1)OC1(CCN(C)CC1)CN(CC(=O)N1CCCC[C@H]1C)C2=O 19496273 LQKGPDYEKYNTFL-QGZVFWFLSA-N 415.534 2.395 0 40 HEAB CC[C@H](C)C(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccncc1)C2 19499843 QXEMMDXSFQIDEN-KSSFIOAISA-N 409.490 2.073 0 40 HEAB COC(=O)c1ccc(C(=O)N2CCC[C@@H](Cn3nnc(-c4ccccn4)n3)C2)cc1 19592533 GARBIKSOQJNEQP-OAHLLOKOSA-N 406.446 2.074 0 40 HEAB Cc1cccc(C)c1NC(=O)CN1CCN(C[C@H](O)COc2ccccc2O)CC1 22056410 JQTKNELUBGGUKI-IBGZPJMESA-N 413.518 2.005 0 40 HEAB in-vitro Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)N1CCN(Cc2cnn(C)c2)CC1 22468266 MCZQOHVVBSLHPI-UHFFFAOYSA-N 418.851 2.332 0 40 HEAB CC(C)c1ccc(-c2noc(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)n2)cc1 23290274 VPCUORSUMWYPJZ-SFHVURJKSA-N 404.536 2.165 0 40 HEAB NC(=O)c1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)cc1 24262750 GNBORWQRTBGOHJ-GFCCVEGCSA-N 413.908 2.292 0 40 HEAB COC(=O)c1cccc(CN2CCc3cc(S(=O)(=O)N4CCOCC4)ccc32)c1 24511790 FEMSJRZWNMMFCM-UHFFFAOYSA-N 416.499 2.057 0 40 HEAB O=C(Cc1ccc(N2CCCC2=O)cc1)O[C@H](C(=O)N1CCOCC1)c1ccccc1 25117666 DELIMAXLAYJXAM-QHCPKHFHSA-N 422.481 2.499 0 40 HEAB COc1ccc(C2(C(=O)NCCn3nnn(-c4cccs4)c3=O)CCCC2)cc1 35316486 PAPUFRAZLAPHLM-UHFFFAOYSA-N 413.503 2.127 0 40 HEAB CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCCc2ccccc2)cc1 36595019 ZMJJQDBGMGDZKS-NHCUHLMSSA-N 421.584 2.411 0 40 HEAB COCc1n[nH]c(-n2ccc3nc4nc(C)nn4c(-c4ccc(Cl)cc4)c3c2=O)n1 40372856 YEEQKKOKNQWNQZ-UHFFFAOYSA-N 422.836 2.322 0 40 HEAB COc1cc(CNC(=O)c2ccc(C)c(NS(C)(=O)=O)c2)cc(OC)c1OC 44332398 PSAWLMMKWNEVJK-UHFFFAOYSA-N 408.476 2.322 0 40 HEAB Cc1ccc(NC(=O)Cn2nc3c(N4C[C@@H](C)C[C@H](C)C4)nccn3c2=O)cc1F 49400270 LDARXWXTNBTRMX-KBPBESRZSA-N 412.469 2.460 0 40 HEAB O=C(CN1CCC2(CC1)NC(c1ccc(F)cc1)=NO2)N1CCc2ccccc2C1 67317511 ZTBVMKHTGOTUND-UHFFFAOYSA-N 408.477 2.484 0 40 HEAB O=C(Nc1cccn(CC(F)(F)F)c1=O)N1CCN(C(=O)N2CCCCC2)CC1 79094464 IZSVZFSWPLPYKE-UHFFFAOYSA-N 415.416 2.166 0 40 HEAB O=C(COc1ccccc1)NCC(=O)N1CCC[C@H]1c1nc(-c2ccccc2)n[nH]1 89851297 CLJAIHWMUUQIMM-SFHVURJKSA-N 405.458 2.330 0 40 HEAB CCc1c(C)nc2n(c1=O)C[C@@H](C(=O)NCc1nc(-c3ccccc3)no1)CS2 90609737 RFLDXCJLSZCQNO-CQSZACIVSA-N 411.487 2.202 0 40 HEAB COc1ccc(CN2CCC[C@]3(C(=O)N(C)C)CN(c4ncccn4)C[C@@H]3C2)cc1 96056106 ZEDFAZPQSCPEFQ-CVDCTZTESA-N 409.534 2.292 0 40 HEAB COCCN(C)c1nc(C2CCN(C(=O)COC)CC2)cc2c1ncn2C(C)C 96100039 ZDEDIHJAJFKNTE-UHFFFAOYSA-N 403.527 2.447 0 40 HEAB COc1cc2ncn(CC(=O)N3CCc4c([nH]c5ccccc45)C3)c(=O)c2cc1OC 96116515 CQZFVRSZLDOQOX-UHFFFAOYSA-N 418.453 2.480 0 40 HEAB biogenic CCN1CC[C@]2(CN(CCOC)CC23CCN(C(=O)c2ccoc2C)CC3)C1=O 96262788 AYRFBYNDUZETSB-QFIPXVFZSA-N 403.523 2.011 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)Cc2ncc(C(=O)NCCCOC(C)C)cn2)cc1 223384468 OHJATLOCXGQMBH-UHFFFAOYSA-N 420.535 2.151 0 40 HEAB CCCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)NC)c2)s1 223583667 CKNMDCZOBHHNEB-UHFFFAOYSA-N 402.523 2.209 0 40 HEAB Cc1cccc(OCCNC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)c1C 223969055 IWJNCLKHZRBUAQ-UHFFFAOYSA-N 408.495 2.399 0 40 HEAB O=C1CCCC[C@]2(CN(Cc3ccnc(N4CCOCC4)n3)C[C@H]2c2ccccc2)N1 257302739 SECWXSLXCYOBHC-XUZZJYLKSA-N 421.545 2.342 0 40 HEAB CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N[C@H]1CCc2ccccc2OC1 511614436 RGFIGELASSCHTO-INIZCTEOSA-N 413.499 2.091 0 40 HEAB CC[C@H](C)N([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)O)ccc1Cl 575426511 UUGVCVICKCIUCD-CMPLNLGQSA-N 409.913 2.015 0 40 HEAB O=C(CN1CCOCC1)N1CCC[C@@]2(CCCN2c2ncnc3ccccc23)CC1 585100658 RZOBCVYWBSJDFB-HSZRJFAPSA-N 409.534 2.314 0 40 HEAB CCc1cc(C(=O)NS(=O)(=O)c2cc3c(cc2C)NC(=O)[C@@H](C(C)C)O3)no1 585281069 DSXIJOFPXILPDM-MRXNPFEDSA-N 407.448 2.020 0 40 HEAB CC(=O)N1CCCN(S(C)(=O)=O)CCN(Cc2cccnc2)Cc2ccccc21 643561914 DOZHVTCCEPJLLY-UHFFFAOYSA-N 416.547 2.102 0 40 HEAB CC(C)CN1[C@@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]2OCCS1(=O)=O 1534645861 MQNVBMSXQQYTOT-CVEARBPZSA-N 420.453 2.216 0 40 HEAB O=C(NCc1noc([C@@H]2CCC(=O)N2Cc2ccccc2F)n1)c1nccs1 1775964217 XESHZEUZOQFSAS-ZDUSSCGKSA-N 401.423 2.459 0 40 HEAB biogenic,in-vitro Cc1nnc2c(N3CCC[C@H](COc4ncc(Br)cn4)C3)nccn12 1775996234 GDLGKRPIBQIVCE-LBPRGKRZSA-N 404.272 2.281 0 40 HEAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O 5218736 POYUUSHJMKKHRG-HXUWFJFHSA-N 402.353 2.386 0 40 HEAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3nccs3)nc1=O)CCC2 5254240 XMAFLVFDCMGQNX-UHFFFAOYSA-N 407.565 2.261 0 40 HEAB Cc1ccc(S(C)(=O)=O)cc1C(=O)O[C@H](C)C(=O)NC(=O)NC1CCCCC1 6004435 ZLBDAVPZEFGBII-CYBMUJFWSA-N 410.492 2.102 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3OC)n2N)c(OC)c1 6587770 RUHQDJXAKQFTLU-UHFFFAOYSA-N 415.475 2.416 0 40 HEAB CCOc1ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc1S(=O)(=O)N(C)C 8348665 CDWINNWWQRXOOS-UHFFFAOYSA-N 415.512 2.189 0 40 HEAB CCc1nnc(NC(=O)C(=O)NCCOC(=O)c2ccc(Cl)c(Cl)c2)s1 8461785 KQZROEZJIHTNBI-UHFFFAOYSA-N 417.274 2.319 0 40 HEAB COc1ccc(NC(=O)c2nnn(CC(=O)Nc3c(C)cccc3C)c2N)c(OC)c1 9226866 RWVCBSWJVHDFIK-UHFFFAOYSA-N 424.461 2.385 0 40 HEAB Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCN(c2ccccc2F)CC1 9561380 CQHFLTPERNQZGS-UHFFFAOYSA-N 422.507 2.023 0 40 HEAB Cn1nnnc1-c1cccc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c1 10084446 FWKWPIDKQNGGIT-UHFFFAOYSA-N 405.867 2.333 0 40 HEAB COc1ccc(NCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)c(OC)c1 11254531 PKLPPNRZSWEBFU-MRXNPFEDSA-N 404.488 2.336 0 40 HEAB COc1ccccc1C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)N1C[C@H](C)O[C@H](C)C1)C(C)C 12820306 WUYPDOFCSYACHK-RCJHGTSTSA-N 420.506 2.017 0 40 HEAB O=C(c1ccccc1F)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 13036899 GITQRFDZGZKHLJ-UHFFFAOYSA-N 421.411 2.451 0 40 HEAB COc1cc(C(=O)COC(=O)Cn2cnc3ccccc3c2=O)ccc1OC(F)F 13041746 PEVUUKRKQYIKBU-UHFFFAOYSA-N 418.352 2.433 0 40 HEAB O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)Nc1ccc2c(c1)OCCO2 14019781 YNJGFSYNFXFOOP-UHFFFAOYSA-N 408.458 2.376 0 40 HEAB Cc1ccc(/C=C/c2nn(CN3CCN(C(=O)[C@H]4CCCO4)CC3)c(=S)[nH]2)o1 14187745 FCAGHIVHTAHRQC-FYCOFBDGSA-N 403.508 2.293 0 40 HEAB CC(=O)N1CCc2c(nc([C@H]3CCN(C(=O)c4oc5ccccc5c4C)C3)[nH]c2=O)C1 19566016 SOTZKNDNDCBFHH-HNNXBMFYSA-N 420.469 2.359 0 40 HEAB CC(C)CN1CCC2(CC1)NC(=O)N([C@@H]1CCCN(C(=O)C3CCCC3)C1)C2=O 19699711 MRDIZYMFVKZNPR-GOSISDBHSA-N 404.555 2.210 0 40 HEAB Cc1ccc([C@@H](CNC(=O)Cn2c(C)nc3ccccc3c2=O)N2CCOCC2)cc1 19715246 BWEXQAOUQWRFDL-JOCHJYFZSA-N 420.513 2.203 0 40 HEAB Cc1nn(C)cc1C(=O)N1CCC[C@@H](N(C)S(=O)(=O)Cc2ccccc2)CC1 19749652 RKOUHRNOXFERLF-GOSISDBHSA-N 404.536 2.185 0 40 HEAB CCOCCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008106 UURMZIMTAHEFCG-LJQANCHMSA-N 408.495 2.258 0 40 HEAB CC[C@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1 20105674 XCRKXUNSQMLVFE-KRWDZBQOSA-N 404.488 2.491 0 40 HEAB COC(=O)[C@H](C)NC(=O)c1ccc2c(c1)C(=O)N(CCc1c[nH]c3ccccc13)C2=O 20744624 UJRRIDHVIGZPAY-ZDUSSCGKSA-N 419.437 2.298 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccccn3)CC2)cc1C 21330499 PLWSCZUGJPXITI-UHFFFAOYSA-N 401.532 2.458 0 40 HEAB COc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)cc1OC 21726534 NKBLKZKBPPTBLF-CQSZACIVSA-N 419.445 2.418 0 40 HEAB CCCCc1nnc(NC(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)s1 23363622 AKGCVIVYDUNNPX-UHFFFAOYSA-N 401.492 2.376 0 40 HEAB Cc1c(C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cnn1-c1ccccc1F 27325921 NLDRIEUTADSCCX-LBPRGKRZSA-N 402.451 2.458 0 40 HEAB CCn1c(SCC(=O)N2CCN(C[C@H]3CCCO3)CC2)nnc1-c1ccccc1 32731489 QLMCGSALVRMDIB-GOSISDBHSA-N 415.563 2.380 0 40 HEAB COc1ccc(-c2nc(NC(=O)CN(C)[C@@H]3CCS(=O)(=O)C3)sc2C)cc1 32801901 ARTPWSVHUFKPPG-CQSZACIVSA-N 409.533 2.185 0 40 HEAB O=C(NC[C@H](c1ccccc1Cl)N1CCOCC1)c1cnc2sccn2c1=O 32818220 SYUFKTNGMBDKPZ-MRXNPFEDSA-N 418.906 2.213 0 40 HEAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(N2CCOCC2)cn1 32905263 SNTXQYWQDUFQJH-UHFFFAOYSA-N 407.474 2.274 0 40 HEAB c1ccc(OCCN2CCN(c3nc(N4CCCC4)nc(N4CCCC4)n3)CC2)cc1 32908938 ZUYBVOFEXWZJCT-UHFFFAOYSA-N 423.565 2.273 0 40 HEAB CCN(C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)[C@H]1CCS(=O)(=O)C1 33000296 ZWNHPHPEKOJEOQ-ZDUSSCGKSA-N 423.560 2.142 0 40 HEAB COc1ccccc1CN(C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 38756761 BWKGZVABJSGUBV-UHFFFAOYSA-N 409.483 2.106 0 40 HEAB CC(C)OCCCNC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38858705 LVIUYYFOEIGJBD-INIZCTEOSA-N 404.916 2.188 0 40 HEAB Cc1ccc(-n2nnnc2SCc2nnc3n(C)c(=O)c4cc(C)ccc4n23)cc1 40114205 ORAXJASGMYYPAR-UHFFFAOYSA-N 418.486 2.466 0 40 HEAB COc1ccc2[nH]cc(CCNC(=O)c3nc(CC(=O)Nc4cc(C)on4)no3)c2c1 40287785 WHIKBWTUUFCNNI-UHFFFAOYSA-N 424.417 2.010 0 40 HEAB CC[C@@](C)(CNC(=O)N1CCC[C@H]1C(=O)Nc1ccc(OC)cc1)N1CCOCC1 46940916 KKSNUJYMWCFCQF-UGKGYDQZSA-N 418.538 2.309 0 40 HEAB COc1ccc(CNC(=O)Cn2ncn3nc(-c4cc(C)ccc4C)cc3c2=O)cc1 51317096 PYSLDGRXFQRFAS-UHFFFAOYSA-N 417.469 2.500 0 40 HEAB CCOc1ccc(CCNC(=O)c2cccc(CS(N)(=O)=O)c2)cc1OCC 58151843 CIDCXHOOUJUWNX-UHFFFAOYSA-N 406.504 2.245 0 40 HEAB O=C(NCc1ccc(Cl)cc1)C(=O)NCC1CCN(C(=O)c2cccnc2)CC1 70894341 WASCMUJIJRPOFD-UHFFFAOYSA-N 414.893 2.020 0 40 HEAB C[C@H](C(=O)N1CCC[C@@]2(C1)NC(=O)c1ccccc1N2)c1n[nH]c(=O)c2ccccc12 72347548 AONIXYBOUUOSQA-PSLXWICFSA-N 417.469 2.201 0 40 HEAB CCn1c(=O)[nH]c(=O)c2c(C(=O)Nc3cccc(-c4ncon4)c3)cc(C3CC3)nc21 78726110 JPCHZKPTWDQIML-UHFFFAOYSA-N 418.413 2.284 0 40 HEAB COC(=O)c1sc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3OC)C2)nc1C 96118536 BLXLHEMSFPNNGV-CQSZACIVSA-N 417.487 2.276 0 40 HEAB Cn1cccc1CNC(=O)CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O 96221284 BTPZHWNVZWRZBN-IBGZPJMESA-N 407.474 2.066 0 40 HEAB biogenic CC(=O)N1CCc2ccccc2[C@@H]1c1c(O)[nH]c(=O)n(-c2ccccc2Cl)c1=O 101000666 BELVHYSGHZBQGY-GOSISDBHSA-N 411.845 2.379 0 40 HEAB CN1CCOc2ccc(NS(=O)(=O)C[C@@]34CC[C@H](CC3=O)C4(C)C)cc2C1=O 101324343 LBUIZCIPNXANHK-XCLFUZPHSA-N 406.504 2.288 0 40 HEAB CN1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(C(=O)c2cnccn2)CC1 248104934 FSKVRIBFKQRMMP-UZLBHIALSA-N 411.481 2.427 0 40 HEAB COC[C@@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 408618164 DSXDUKROHITVAG-MRXNPFEDSA-N 406.504 2.037 0 40 HEAB COC[C@@H](C)NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1 408630395 TUOFQIDCCOZLGQ-OAHLLOKOSA-N 422.503 2.050 0 40 HEAB C[C@H](NC(=O)CCSCCC(=O)N[C@H](C)[C@H]1CCCOC1)[C@H]1CCCOC1 504949216 JKXGPJOULPUWEU-MHORFTMASA-N 400.585 2.362 0 40 HEAB Cc1sc(-n2cnnn2)c(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c1C 524733592 XFHVHZAWLUFSIT-UHFFFAOYSA-N 418.504 2.133 0 40 HEAB COCCN1CC[C@]2(CCCN(C(=O)c3cn4cc(Cl)ccc4n3)CC2)C1=O 1614937961 UYWRAAXXPOMXKF-HXUWFJFHSA-N 404.898 2.479 0 40 HEAB CCCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2c1c(=O)n(C)c(=O)n2C 880834 YBDKKOQCMBALGI-UHFFFAOYSA-N 415.519 2.191 0 40 HEAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3cccc(OC)c3)CC2=O)cc1 993334 UQHQQALWBAXOBK-INIZCTEOSA-N 411.410 2.261 0 40 HEAB O=C(COc1nc2ccccc2nc1N1CCOCC1)Nc1ccc2c(c1)OCO2 2621065 IWAFKLALOODEFJ-UHFFFAOYSA-N 408.414 2.213 0 40 HEAB O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccc(OC(F)F)cc1 3246683 VYBHYAOSDDSHCY-UHFFFAOYSA-N 404.325 2.066 0 40 HEAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1cccs1 3247253 LHYSAKKJCKBENG-UHFFFAOYSA-N 408.501 2.006 0 40 HEAB O=C(CNS(=O)(=O)c1cccc(Br)c1)NCCCc1ccccc1 3399591 DLZWJFXYBDUVJF-UHFFFAOYSA-N 411.321 2.476 0 40 HEAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)Cn1nnc2ccccc2c1=O 3617874 BVSBDETVFHZNKW-UHFFFAOYSA-N 422.363 2.474 0 40 HEAB COc1ccccc1CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 5443737 CMQAEXJHVQMRQM-UHFFFAOYSA-N 404.488 2.206 0 40 HEAB COc1ccc(C)cc1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 6395709 NISXWRVEKWMBOP-UHFFFAOYSA-N 420.487 2.285 0 40 HEAB O=C(NC1CC1)[C@@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)c1ccccc1 7046198 IWJPEEKDXKDWEU-LRDDRELGSA-N 407.517 2.159 0 40 HEAB COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cccc(Br)c2)cc1 11429939 XTBQCAWJWNUZHO-UHFFFAOYSA-N 421.247 2.369 0 40 HEAB CCCCn1c(C(=O)Nc2ccc(OC)cc2OC)cc2c(=O)n(C)c(=O)n(C)c21 11845436 IZGYVKZQGMARHE-UHFFFAOYSA-N 414.462 2.108 0 40 HEAB O=C(Nc1cccc(C(F)(F)F)c1)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCCCC2)[C@H]1O 12529627 ALBXZCZLFKTYMJ-OVYGPGRDSA-N 415.412 2.166 0 40 HEAB biogenic,in-vitro CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H]3CCC[C@H](C)[C@H]3C)c2)CC1 12858427 UKUMXDSLARUORL-YRNRMSPPSA-N 421.563 2.094 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1ccc(F)cc1 12923481 NLSOHGKDGVMDRN-UHFFFAOYSA-N 417.506 2.259 0 40 HEAB O=C(CCn1cnc2sccc2c1=O)N1CCN(Cc2ccccc2F)CC1 14043763 RKCJJFWAZRURIT-UHFFFAOYSA-N 400.479 2.332 0 40 HEAB CCOC(=O)c1nn(Cc2ccncc2)c2c1CN(C(=O)c1csc(C)n1)CC2 14539871 DFBCAZBGASXNAJ-UHFFFAOYSA-N 411.487 2.467 0 40 HEAB CS(=O)(=O)N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1 17815792 IXCQFIIBYJNZSC-UHFFFAOYSA-N 410.499 2.257 0 40 HEAB COc1cc(CCC(=O)N2CCC[C@H](c3nc4c(c(=O)[nH]3)CN(C)CC4)C2)ccc1C 19214641 NWQCNCNLIHEOKN-SFHVURJKSA-N 424.545 2.414 0 40 HEAB CC(C)C(=O)N1CCC[C@@H](N2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)C1 19699395 KAXBTIDAWMZAIO-LJQANCHMSA-N 412.534 2.220 0 40 HEAB CNc1nc([C@H]2CCCN2C(=O)Cc2ccc(F)cc2)nc2c1CCN(C(C)=O)C2 19707383 OYBDCQVEGUTNBK-LJQANCHMSA-N 411.481 2.468 0 40 HEAB Nc1nc(C2CCN(C(=O)[C@@H]3CCCO3)CC2)ccc1C(=O)NCc1ccccc1 19766288 XRTGUDPWVWBUDH-FQEVSTJZSA-N 408.502 2.479 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CC3)cc1Cl 19819441 BIWRTJUVUWUMSZ-UHFFFAOYSA-N 416.908 2.472 0 40 HEAB CC(C)[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 20517990 BBJAVEZXMFGKFY-KEXUJGGDSA-N 407.445 2.402 0 40 HEAB CNS(=O)(=O)c1cc(-c2cc(C(=O)Nc3cccc(OC)c3)n[nH]2)ccc1OC 21806226 OMZOBTZAZMYRLS-UHFFFAOYSA-N 416.459 2.254 0 40 HEAB COc1ccc(CNC(=O)c2cc(OC)c(OC)cc2N(C)S(C)(=O)=O)cc1 22251249 ZUCQGAIMDUHWQD-UHFFFAOYSA-N 408.476 2.038 0 40 HEAB C[C@@H](C(=O)Nc1ccc(Cl)cn1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 31594920 QEOUUQAZJTZAAK-HNNXBMFYSA-N 422.938 2.210 0 40 HEAB COc1ccc(CNC(=O)Cc2n[nH]c(-c3cncc(Br)c3)n2)cc1 32605335 DRBMXSZYSHOTJC-UHFFFAOYSA-N 402.252 2.497 0 40 HEAB COc1ccc(C(=O)N[C@H](C(=O)O[C@H](C)C(=O)N2C[C@H](C)O[C@@H](C)C2)C(C)C)cc1 36391750 IJQHYXLLNDTRML-GGXPGOJBSA-N 420.506 2.017 0 40 HEAB CC(C)[C@@H](NC(=O)c1cccs1)C(=O)Nc1cccc([C@@]2(C)NC(=O)NC2=O)c1 40117811 KTDWBZRGCLOPCC-FOIQADDNSA-N 414.487 2.196 0 40 HEAB COc1cccc(-c2ccc(=O)n(CC(=O)Nc3nnc([C@@H]4CCCO4)s3)n2)c1 44890008 YZIFNGUZWPRPEG-HNNXBMFYSA-N 413.459 2.261 0 40 HEAB COc1ccc(-c2ccc(=O)n(CC(=O)Nc3nnc([C@@H]4CCCO4)s3)n2)cc1 49550677 JTRFVCGCLLFPAU-HNNXBMFYSA-N 413.459 2.261 0 40 HEAB CCN(CC)Cc1ccccc1NCC(=O)NN1C(=O)NC2(CCCCC2)C1=O 55869262 JFNNGKRQCSRFET-UHFFFAOYSA-N 401.511 2.226 0 40 HEAB O=C(CCN1CCCC1)N[C@H]1CCc2ccc(S(=O)(=O)NC3CCCC3)cc21 72345786 NMIPPLFBCTWDID-FQEVSTJZSA-N 405.564 2.497 0 40 HEAB C[C@H](CN1CCOCC1)C(=O)N1CCC(c2ccc(Nc3ncccn3)cn2)CC1 72374245 QTIZHPWQQGASKN-QGZVFWFLSA-N 410.522 2.290 0 40 HEAB Cn1cccc1CN(C1CC1)S(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1 77200830 GNEPIUAJDBMBON-UHFFFAOYSA-N 423.560 2.308 0 40 HEAB NC(=O)NCCC[C@H](NC(=O)Cc1csc(-c2cccc(Cl)c2)n1)C(=O)O 94992890 AGWVHKSDNPBEQM-ZDUSSCGKSA-N 410.883 2.024 0 40 HEAB O=C(COc1cccc(N2CCCC2=O)c1)N1CC[C@H]2[C@H](CCC(=O)N2C2CC2)C1 95435078 VXPOWVMMVGJGLZ-UZLBHIALSA-N 411.502 2.194 0 40 HEAB COc1ccccc1NC(=O)C[C@@H]1NC(=O)N(Cc2ccc(OC)c(OC)c2)C1=O 96116078 KECXAYQBSLJHIB-HNNXBMFYSA-N 413.430 2.162 0 40 HEAB biogenic COc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)cc1 101387133 VFVUSHZNFRDCSW-IRXDYDNUSA-N 413.821 2.281 0 40 HEAB Cn1c(C(=O)O)c([C@H](C(=O)O)N2CCN(Cc3ccncc3)CC2)c2ccccc21 109998601 KTNFUNPPUCSHEA-HXUWFJFHSA-N 408.458 2.215 0 40 HEAB C[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(F)c(F)c1 139104492 RNWJCUIFDKEVKX-CMPLNLGQSA-N 417.416 2.491 0 40 HEAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222934011 NYIPEPBBIDVKLH-LJQANCHMSA-N 417.531 2.006 0 40 HEAB O=C(Cn1cnc2ccccc21)N1CCC(n2c(=O)[nH]c3ccc(F)cc3c2=O)CC1 225761161 UJFLBTAOHHVGCZ-UHFFFAOYSA-N 421.432 2.042 0 40 HEAB COc1ccccc1[C@@H]1CN(C(=O)OC(C)(C)C)CCN1CC(=O)N1CCOCC1 257292004 QJOSXLCKRPSUJK-SFHVURJKSA-N 419.522 2.148 0 40 HEAB COc1ccccc1CN1CCOC[C@@]2(CC[C@H](CNC(=O)c3cccnc3)O2)C1 306125769 DBVZISPYSRIZPL-NFBKMPQASA-N 411.502 2.270 0 40 HEAB CC(C)c1ccc(S(=O)(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1 575425267 XLYOLIVCIMXRGT-DLBZAZTESA-N 401.550 2.167 0 40 HEAB CN(C)CCN1C[C@@H](c2ccccc2)[C@@]2(CN(C(=O)c3ccsc3)CCO2)C1=O 585107280 SDZNIGIXIUDJQT-UGKGYDQZSA-N 413.543 2.147 0 40 HEAB C[C@H](NCc1ccccc1CN1CCC[C@@H]1CO)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 1615058905 SGRBSBFVFYZVFL-HNAYVOBHSA-N 408.502 2.024 0 40 HEAB COc1ccccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1 789712 BDRQEAWTOHAMJM-UHFFFAOYSA-N 410.405 2.422 0 40 HEAB biogenic CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 3977989 SYWHXTATXSMDSB-WUYUHMRZSA-N 422.493 2.445 0 40 HEAB C=C1c2cc(OC)c(OC)cc2C[C@@H]2N1C(=O)[C@@H](C)N1C(=O)c3ccccc3[C@]21O 4090256 MYDISRGNUUMTEC-GQIHDASDSA-N 406.438 2.131 0 40 HEAB biogenic O=C(NCCCO)Nc1ccc(Cc2ccc(NC(=O)NCCCO)cc2)cc1 6402431 NCONRSLFZDJNGG-UHFFFAOYSA-N 400.479 2.285 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3cccnc3)CC2=O)cc1 8405154 DFPUJOQBSUPJKE-OAHLLOKOSA-N 416.503 2.104 0 40 HEAB C[C@]1(c2ccco2)NC(=O)N(CC(=O)N2CCS[C@H]2c2ccccc2F)C1=O 8546679 WVFBWSFROVIVQS-QFBILLFUSA-N 403.435 2.460 0 40 HEAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCCc2ccccc21 11906015 HUBKNRDGQZVEPM-UHFFFAOYSA-N 420.512 2.203 0 40 HEAB COc1cccc(CCC(=O)N2CCC[C@@H](Cn3nnc4c(O)nc(C)nc43)C2)c1 12085020 SUQKKMTVVYTBCS-MRXNPFEDSA-N 410.478 2.115 0 40 HEAB Cc1cccc(C(=O)N[C@H](C)C(=O)Nc2ccc(S(=O)(=O)NC3CC3)cc2)c1 12154678 XFEJLZGLGQNSQT-CQSZACIVSA-N 401.488 2.193 0 40 HEAB Cc1ccccc1C1=NO[C@H](CC2(C(=O)NC[C@H]3COCCO3)CCOCC2)C1 12156984 NVXHPCGYNCPEKK-ROUUACIJSA-N 402.491 2.207 0 40 HEAB CC(C)NC(=O)CN1CCN(C(=O)c2cc3cc(Br)ccc3[nH]2)CC1 12920631 FSWIOQMTFUCUND-UHFFFAOYSA-N 407.312 2.213 0 40 HEAB CC(C)c1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)NCC(F)(F)F)CC2)cc1 13063509 PMOVGRCSQCGAQV-CQSZACIVSA-N 421.485 2.183 0 40 HEAB CS(=O)(=O)Cc1cccc(C(=O)N[C@H](CN2CCOCC2)c2ccccc2)c1 16831229 RYMVCGJITHAVFD-HXUWFJFHSA-N 402.516 2.035 0 40 HEAB Cc1nc(C(N)=O)c2c(n1)n(-c1ccccc1F)c(=O)n2CC(=O)c1ccccc1F 19240622 VDJXFUPOTHWBSP-UHFFFAOYSA-N 423.379 2.151 0 40 HEAB O=C([C@H](c1ccc(Cl)cc1)N1CCOCC1)N1CCN(Cc2ccccn2)CC1 19401766 XAPVUMLQEIGDKB-NRFANRHFSA-N 414.937 2.453 0 40 HEAB Cc1[nH]c2ncnn2c(=O)c1CCC(=O)NCC1(N2CCCCC2)CCC(C)CC1 19665986 WLZYSMITRPQXKX-UHFFFAOYSA-N 414.554 2.210 0 40 HEAB Cn1c(O)nc(C(=O)NC[C@H](c2ccc(Cl)cc2)N2CCCCCC2)cc1=O 19714475 CXCVZKRLQPRJEC-QGZVFWFLSA-N 404.898 2.486 0 40 HEAB COc1ccc(NC(=O)c2cn(C)nc2CC2CCN(C(=O)c3cc[nH]n3)CC2)cc1 19759320 UQJQMJJEOODVPZ-UHFFFAOYSA-N 422.489 2.499 0 40 HEAB Cn1nccc1CN1CC[C@H](c2cc(C(=O)N3CCOCC3)c3ccccc3n2)C1 19762701 KYUHJSOSAARTNL-KRWDZBQOSA-N 405.502 2.430 0 40 HEAB CC(C)(C)NC(=O)CN1CCN(C(=O)c2ccc(CN3CCCCC3)cc2)CC1 21927315 BMPZTQRAFPKHAV-UHFFFAOYSA-N 400.567 2.345 0 40 HEAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)NCCc2ccccc2)cc1C 28209776 DAMYRVOXFPVTPZ-GOSISDBHSA-N 416.499 2.042 0 40 HEAB COCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCCCO3)cc1 30679094 KGFMYQHTTQXSGR-UHFFFAOYSA-N 406.460 2.025 0 40 HEAB COc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1OC 30866503 RVDNVCVJVBUDQX-BFUOFWGJSA-N 420.487 2.108 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)NCC1CCCCC1 35399959 KHDSWIYYXJYUOM-UHFFFAOYSA-N 420.000 2.404 0 40 HEAB COc1cccc(-c2ccc(=O)n(CCC(=O)NCc3ccc4c(c3)OCO4)n2)c1 41254102 OIFINSWFHAOKNS-UHFFFAOYSA-N 407.426 2.354 0 40 HEAB CN(CCCNC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O)CC(F)(F)F 46832865 GNMXSTIRFDYGDY-UHFFFAOYSA-N 415.865 2.106 0 40 HEAB COc1cccc(N2CCN(Cc3nc4cc(OC)c(OC)cc4c(=O)[nH]3)CC2)c1 57338592 WXTIDFGNUDWIDR-UHFFFAOYSA-N 410.474 2.271 0 40 HEAB Cc1cccc(N2CCN(CCCNC(=O)Nc3ccc(-n4cncn4)nc3)CC2)c1 58297418 DBZYCMZWTMMPHQ-UHFFFAOYSA-N 420.521 2.305 0 40 HEAB CCNC(=O)CSc1cnn(CC(=O)Nc2cc(C)ccc2C)c(=O)c1Cl 62007159 HGVNHLXBGVQKOV-UHFFFAOYSA-N 408.911 2.380 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)Nc3c4c(nn3C)CSC4)CC2=O)c(OC)c1 71288806 RQORCAHCJOHQEV-NSHDSACASA-N 402.476 2.176 0 40 HEAB CCOC(=O)N1CCc2nn(CC(=O)Nc3ccc(C)cc3Cl)c(=O)cc2C1 96105714 PAMMCLQHJNDJDE-UHFFFAOYSA-N 404.854 2.358 0 40 HEAB CCN1CCn2c(-c3cnn(C)c3)cnc2C12CCN(C(=O)c1cc(C)on1)CC2 96144978 ZVYXOGPYDGTWKU-UHFFFAOYSA-N 409.494 2.047 0 40 HEAB CCN1Cc2c(C(=O)N(C)Cc3ccccn3)ncn2-c2ccccc2S1(=O)=O 96147352 VHDVDTWKYOGORI-UHFFFAOYSA-N 411.487 2.064 0 40 HEAB O=C(COc1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1)N1CCOCC1 98064887 FWLBJJGACLCRMW-NTEUORMPSA-N 402.472 2.337 0 40 HEAB COC(=O)C1=NN(c2ccccc2Cl)[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 100909609 ASMIFBZETFUJDX-DOTOQJQBSA-N 413.817 2.256 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@H]21)Nc1ccccc1F 101169040 IXXYABAZZBPDFU-HOTGVXAUSA-N 403.320 2.036 0 40 HEAB C[C@@H](C(=O)N1CCN(c2ccccc2F)CC1)N(c1cccc(F)c1)S(C)(=O)=O 220472314 WIYIVJYVDUIJGB-HNNXBMFYSA-N 423.485 2.468 0 40 HEAB C[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C)c1ccc2c(c1)OCCO2 222744119 DFNFLFDRTOXVCO-LLVKDONJSA-N 406.485 2.411 0 40 HEAB O=c1c2c(nc3ccc(F)cn13)CCN(S(=O)(=O)c1cccc3cccnc13)C2 244947617 DTDWIFRBRJDKEC-UHFFFAOYSA-N 410.430 2.129 0 40 HEAB NC(=O)c1ccc(-c2cccc([C@@H]3CN(C(=O)Cc4ccccn4)CCO3)n2)cc1 257214107 CKNVWQUNBKIOJH-NRFANRHFSA-N 402.454 2.385 0 40 HEAB Cc1nc(-c2ccc(C(=O)O)cc2)cc([C@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 257324820 WQIGOOATNRJTQE-INIZCTEOSA-N 404.492 2.136 0 40 HEAB COCCN1C(=O)CN(C2CCN(C(=O)Nc3cc(Cl)ccc3OC)CC2)C1=O 390830226 JQHOOKIGSNDEHH-UHFFFAOYSA-N 424.885 2.256 0 40 HEAB COC[C@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)C1 408701512 ZBSNCIGWGCOTTF-DOTOQJQBSA-N 412.552 2.370 0 40 HEAB COc1ccc2nnc(CCCC(=O)N[C@H]3CCc4cc(OC)c(OC)cc43)n2n1 524733231 IMPDRXGAPOXVRZ-HNNXBMFYSA-N 411.462 2.277 0 40 HEAB COc1cc(OC)cc(C(=O)N2CCC3(CC2)CO[C@@H](CN2CC(C)(OC)C2)C3)c1 585104269 OWYUWXLSCVPHHF-HXUWFJFHSA-N 418.534 2.436 0 40 HEAB Cn1cc(C(=O)N2C[C@@H]3CN(c4nc5ccccc5n4C)C[C@@H]3C2)c(C(F)F)n1 1888897273 JBEZBQRAXQGJQU-BETUJISGSA-N 400.433 2.453 0 40 HEAB CS(=O)(=O)N[C@@H]1CCCN(c2ncc(C(F)(F)F)cc2Br)C1 2298054304 BCKJHUAOFGZNJV-SECBINFHSA-N 402.236 2.381 0 40 HEAB Cn1c(=O)c2c(nc(CN3CCCCC3)n2Cc2ccc(Cl)cc2)n(C)c1=O 808382 JBTALJLZNHBYKA-UHFFFAOYSA-N 401.898 2.121 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(Cl)cc2)cc1OC 1079341 GTYJMMVILYMKIZ-UHFFFAOYSA-N 412.895 2.294 0 40 HEAB COc1cc(OC)cc(C(=O)OCC(=O)NCCc2ccc(OC)c(OC)c2)c1 1939388 ZFMJQVYTOKJRIS-UHFFFAOYSA-N 403.431 2.237 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3sccc3C)CC2)cc1 3450586 MASCKYPSQNDSPY-UHFFFAOYSA-N 422.528 2.380 0 40 HEAB CCCCn1ccnc1C(=O)c1ccc(S(=O)(=O)N(CCOC)CCOC)cc1 4005322 FQXWDHPGHKRHMM-UHFFFAOYSA-N 423.535 2.198 0 40 HEAB CCc1ccc2[nH]c(=O)c(CN(CCO)C(=S)NCCCN(CC)CC)cc2c1 4131981 SXKNDSHGJZEHSN-UHFFFAOYSA-N 418.607 2.491 0 40 HEAB COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2)cc1S(=O)(=O)N(C)C 6433315 BAWNHWYHEVTETL-CYBMUJFWSA-N 406.460 2.130 0 40 HEAB C[C@@H]1CCCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 7525142 TUAXLNXIWYVBQZ-CQSZACIVSA-N 417.934 2.186 0 40 HEAB COc1ccc(CN(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)C2CC2)cc1 7945490 ZGMCUUGKFIBNMC-UHFFFAOYSA-N 421.453 2.177 0 40 HEAB O=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)NC(=O)NCc1ccco1 8825690 YWAWCXYQJUAJQD-UHFFFAOYSA-N 421.837 2.012 0 40 HEAB COc1ccc(CN(C)[C@H](C)C(=O)Nc2sccc2C(N)=O)c(OC)c1OC 8983145 CLUPIQRXDLOEHR-LLVKDONJSA-N 407.492 2.332 0 40 HEAB CCSc1nnc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)s1 9576141 YGTLGGZRRHPXJZ-NSHDSACASA-N 423.545 2.202 0 40 HEAB CN(C)CCCNC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 10111436 SYYMVUBFYXEACJ-UHFFFAOYSA-N 419.547 2.100 0 40 HEAB CCNC(=O)[C@H](C)NC(=O)C(=O)c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C 11412060 NKCPYDANZJUJNZ-NSHDSACASA-N 410.396 2.331 0 40 HEAB COc1ncccc1C1(O)C[C@@H]2CC[C@H](C1)N2C(=O)c1cccc(-n2nnnc2C)c1 12117942 URZBHQCOAIFBQR-VSOVRNOCSA-N 420.473 2.029 0 40 HEAB CCOc1cc2c(cc1CNC(=O)c1cccc(S(=O)(=O)NC)c1)O[C@@H](C)C2 12786401 FXWNYIKGIGMDGL-ZDUSSCGKSA-N 404.488 2.247 0 40 HEAB Cc1ccc(/C=C/c2nnc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)[nH]2)o1 12839781 BUUFBRKKASQMLP-BQYQJAHWSA-N 419.488 2.255 0 40 HEAB CNS(=O)(=O)Cc1ccccc1CNC(=O)[C@@H]1COc2ccc(Cl)cc2C1 12897199 XWOVVIOJGJUXAJ-INIZCTEOSA-N 408.907 2.257 0 40 HEAB COc1cccc(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)c1 13685288 BMIPJWUEJYEPEC-UHFFFAOYSA-N 424.500 2.199 0 40 HEAB O=C(Cn1nnn(-c2cccs2)c1=O)N[C@@H]1CCSc2ccc(Cl)cc21 14245808 DBELASUKHVXCKM-GFCCVEGCSA-N 407.908 2.497 0 40 HEAB Cc1cc(N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)nc(C(C)C)n1 17814393 CKYRPPJHXRBXKJ-UHFFFAOYSA-N 420.517 2.426 0 40 HEAB Cc1ccnn1CCC(=O)N1CCC[C@H]1C(=O)c1cnn(-c2ccc(F)cc2)c1N 19238445 CANVGRVQRRATJZ-SFHVURJKSA-N 410.453 2.363 0 40 HEAB Cc1ccc(C2(CN(CCN(C)C)[C@@H]3CS(=O)(=O)C[C@@H]3O)CCCCC2)cc1 19372190 XZXRQGSCOGNBPP-RTWAWAEBSA-N 408.608 2.218 0 40 HEAB CCN1C[C@@H](C(=O)N2CCC[C@@H](c3cc(N(C)C)nc(-c4ccncc4)n3)C2)CC1=O 19526903 GSCBSCLRWAWIJL-MSOLQXFVSA-N 422.533 2.179 0 40 HEAB CC(C)c1cc(C(=O)Nc2cccc(-n3cccn3)c2)c2c(=O)[nH]c(=O)n(C)c2n1 19714537 UKFYCGIZVDERNC-UHFFFAOYSA-N 404.430 2.183 0 40 HEAB CCNc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)CCC2 20801770 UYVVXBNIMKJVBK-UHFFFAOYSA-N 409.490 2.478 0 40 HEAB CC[C@H](C)[C@@H](NC(=O)CSc1nc2ccccc2c2nc(C)nn12)C(=O)OC 21601729 SJXLNGXQGODULW-MEDUHNTESA-N 401.492 2.382 0 40 HEAB O=C([C@@H]1CCCO1)N1CCN(C[C@H](O)COc2cc(Cl)ccc2Cl)CC1 23409156 JPDJOQWJRFFBAJ-HOCLYGCPSA-N 403.306 2.056 0 40 HEAB COc1ccc(CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1OC 27066845 GTNYVIGXAXIFDC-FNHZYXHNSA-N 407.536 2.088 0 40 HEAB biogenic CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccccn1 27653198 YGDFZBFEAGYCNJ-SFHVURJKSA-N 405.476 2.185 0 40 HEAB O=C(/C=C/c1cccc(F)c1)NCc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1 32933216 SRBVZUUNWBABRX-RMKNXTFCSA-N 418.490 2.301 0 40 HEAB O=C(CSc1nnc2c(n1)[nH]c1ccc(Br)cc12)N1CCOCC1 35289268 OHUNSQUOTPKHSH-UHFFFAOYSA-N 408.281 2.220 0 40 HEAB Cn1ncc2c(=O)n(CC(=O)N3CCCc4cc(OC(F)(F)F)ccc43)cnc21 40090438 CBNSGXKENOBBGG-UHFFFAOYSA-N 407.352 2.008 0 40 HEAB O=C1NCCN1C1CCN(Cc2cc(=O)n3c(-c4ccccc4)csc3n2)CC1 48289126 QKPBEROEAMGEDN-UHFFFAOYSA-N 409.515 2.413 0 40 HEAB COc1cccc(C[C@H](C(=O)NC[C@@H](C)Cn2nc(C)cc2C)n2nnnc2C)c1 48326576 ABMALRWORGZCCU-JLTOFOAXSA-N 411.510 2.040 0 40 HEAB CC1(C)NC(=O)N(CC(=O)Nc2nnc(SCc3ccccc3F)s2)C1=O 49590378 NYLSCNHBYSIHBV-UHFFFAOYSA-N 409.468 2.238 0 40 HEAB Cc1cc(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccc(Cl)cc3)CC2)no1 58088699 NVVLYJKBHUODOO-IZZDOVSWSA-N 424.910 2.193 0 40 HEAB CCOc1ccc(-n2ccn(CC(=O)NCc3ccc(C)c(C)c3)c(=O)c2=O)cc1 67319682 GWQWOKFTUUWHMV-UHFFFAOYSA-N 407.470 2.331 0 40 HEAB COC(=O)c1ccc(NC(=O)[C@@H](C)NC(=O)N2CCN(c3ccccc3)CC2)cc1 71334629 GCSFHPKGHVFHLL-MRXNPFEDSA-N 410.474 2.332 0 40 HEAB CC(=O)N1CCc2ccccc2[C@H]1CC(=O)NCCc1ccc(OCC(=O)O)cc1 95425571 FRAUYJQEJNYFGP-OAQYLSRUSA-N 410.470 2.345 0 40 HEAB Cc1ccccc1NC(=O)N1CCC2(CC1)[C@@H]1CN(c3ncccn3)C[C@@H]1C(=O)N2C 96143557 SARIYARZXVOTQP-ZWKOTPCHSA-N 420.517 2.376 0 40 HEAB COc1cc(C(=O)N2[C@H]3CC[C@H]2CC(O)(Cn2ccc4ccncc42)C3)nc(OC)n1 100145885 ADZNXEWJKAWOBY-HOTGVXAUSA-N 423.473 2.042 0 40 HEAB Cc1ccc(C(=O)COC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1C 100824780 WGQQQCVCFJSLLX-KVEFOAQZSA-N 407.466 2.473 0 40 HEAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O 102398708 CPEZLLNHEHGIRG-KBPBESRZSA-N 421.444 2.317 0 40 HEAB O=C(Nc1nnc(S(=O)(=O)NCc2cccnc2)s1)c1ccc(Cl)cc1 222753755 AZXMRTPSLXBUQQ-UHFFFAOYSA-N 409.880 2.317 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)COc2ccccc2C)cc1 223443784 JHCLCCOVBBTEPN-INIZCTEOSA-N 406.504 2.208 0 40 HEAB CC[C@H](C(=O)NCCOc1cccc(OC)c1)N(c1ccccc1)S(C)(=O)=O 224298517 BSHOLMMFVCUFAL-LJQANCHMSA-N 406.504 2.435 0 40 HEAB COc1ccccc1[C@H](C)NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C)ccc2O1 225673127 YVJWLNSVRMCVFS-LIRRHRJNSA-N 404.488 2.408 0 40 HEAB C[C@@H](Oc1nn(-c2ccccc2)cc1Br)C(=O)NCc1ccn(C)n1 227159861 MXRZJGXHPROSMG-GFCCVEGCSA-N 404.268 2.452 0 40 HEAB COc1ccc2cc(C(=O)NCCN3c4ccccc4N(C)S3(=O)=O)[nH]c2c1 245093512 RRNAXHDQHXIXCK-UHFFFAOYSA-N 400.460 2.108 0 40 HEAB CS(=O)(=O)N1CCCC[C@@H]1c1nnc(C2CCN(Cc3ccccn3)CC2)o1 257327936 XDKZWLOZVXSCCN-QGZVFWFLSA-N 405.524 2.331 0 40 HEAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCOCC2)c1 408607016 PRDUILMZCLZPDD-UHFFFAOYSA-N 418.471 2.055 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@@H]1c1ccc(F)cc1 408777313 YGCGZGWYJWOJSM-DPWKNNTCSA-N 423.469 2.332 0 40 HEAB CCOC(=O)CN1C(=O)S/C(=C/c2cn(CC(=O)OC)c3ccccc23)C1=O 408917683 ZVSWZDZEJIYSIH-OVCLIPMQSA-N 402.428 2.414 0 40 HEAB COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCC(N)=O 409093722 BHHFBKKWANLZNW-VGOFMYFVSA-N 401.806 2.310 0 40 HEAB OC[C@@H]1CN(CCCN2CC[C@H](C(F)(F)F)[C@@H](CO)C2)CC[C@H]1C(F)(F)F 511681440 LHTAVAVRKCAVBL-PYHGIMPFSA-N 406.411 2.362 0 40 HEAB CCc1ccc(S(=O)(=O)N(CCCN(CC)CC)[C@@H]2CCS(=O)(=O)C2)cc1 575421042 MQCVCXJMAFGPOJ-GOSISDBHSA-N 416.609 2.159 0 40 HEAB CC(C)C[C@H](NC(=O)[C@H]1CC[C@H](Cn2nnc3ccccc3c2=O)CC1)C(=O)O 584906342 HFBTYYNZKNDSJM-MPGHIAIKSA-N 400.479 2.213 0 40 HEAB O=C(CCc1ccccc1)N1C[C@@H](O)[C@](O)(CNCCc2ccccc2Cl)C1 585289826 KIKYUICYMRHYSI-IRLDBZIGSA-N 402.922 2.039 0 40 HEAB Cc1cc(Nc2cnccn2)nc([C@H]2CCCCN2C(=O)/C=C/c2ccnn2C)n1 585291751 FQEGBYRBBIHVIZ-DKRLNXSXSA-N 404.478 2.819 0 40 HEAB CN(C[C@]1(O)CCCN(c2cnccn2)C1)C(=O)CCCc1nc2ccccc2n1C 2037880170 MEHVGMGLMVOLDU-HSZRJFAPSA-N 422.533 2.176 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CC3(C[C@H](NC4CCCC4)CS3)C2)c1 2056223587 UOAIQWNCLBHNEN-HNNXBMFYSA-N 412.577 2.485 0 40 HEAB COc1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1OC 821416 KKOIBKRBOXXETH-UHFFFAOYSA-N 424.475 2.126 0 40 HEAB NC(=O)C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1NC(=O)c1cccc(F)c1 976066 KOYOUKHNHXQNRP-AWEZNQCLSA-N 420.853 2.002 0 40 HEAB Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)NC[C@@H]3CCCO3)cc2C1=O 3308976 RJSLEKOEZHDWQR-INIZCTEOSA-N 422.437 2.248 0 40 HEAB COC(=O)c1ccccc1NC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@H](C)C3 5009837 JTDBFGZXEGIIKQ-NSHDSACASA-N 412.471 2.403 0 40 HEAB O=C(Cn1cnc2ccccc2c1=O)OCc1cc(=O)n2c(n1)sc1ccccc12 9120559 CWLRQJZBEWCXQI-UHFFFAOYSA-N 418.434 2.363 0 40 HEAB COC(=O)CSc1nnc2n1-c1sc3c(c1-c1ncnn1-2)CC(C)(C)OC3 9479851 PWDGGRFDSQMCHX-UHFFFAOYSA-N 404.477 2.006 0 40 HEAB COc1cc(NC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc(OC)c1OC 9874079 AHKCLLFKTRLETO-UHFFFAOYSA-N 420.510 2.050 0 40 HEAB COc1ccc(OC)c(-c2ccc(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)n2)c1 10220830 VQWCRJWAZXBVAY-UHFFFAOYSA-N 423.425 2.337 0 40 HEAB C[C@@H](OC(=O)c1sccc1S(N)(=O)=O)C(=O)Nc1ccc(F)c(Cl)c1 10937465 RWSUBUXXCGCQCF-SSDOTTSWSA-N 406.844 2.372 0 40 HEAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(CN2C(=O)CNC2=O)cc1 11083758 UBHJNJORKOZGRC-UHFFFAOYSA-N 417.469 2.255 0 40 HEAB Cc1csc2nc3n(c(=O)c12)CCN(C(=O)Cn1nc(C(F)F)cc1C)CC3 12253357 ZCQNLDWABPNTTJ-UHFFFAOYSA-N 407.446 2.294 0 40 HEAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(C(=O)C2CC2)CC1)c1cccs1 12684001 XTJZGFHUIYUAHO-SFHVURJKSA-N 411.527 2.170 0 40 HEAB C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(C)C2=O 12913996 SYXWPQWGZIACHS-JTQLQIEISA-N 412.364 2.259 0 40 HEAB COCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1ccc(F)cc1F 13010415 QDQRDEZBUOHBCS-UHFFFAOYSA-N 422.461 2.315 0 40 HEAB CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2cccc(C)c2)cc1 13372037 PQFAKHGNJPLLRW-PMACEKPBSA-N 423.556 2.123 0 40 HEAB CCN1CCC[C@H]1CNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1 13691747 WDKZIRCIAYUKBA-ACBHZAAOSA-N 407.580 2.372 0 40 HEAB COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCN(c2ccccn2)CC1 13758119 HVIXPXVHNXOPOK-UHFFFAOYSA-N 407.474 2.419 0 40 HEAB COc1cccc(OC)c1OCC(=O)N1CC[C@H](c2cc(O)n3nc(C)cc3n2)C1 19129806 ADVOWZQQJVUTJT-AWEZNQCLSA-N 412.446 2.155 0 40 HEAB Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)Cn3nnc(-c4ccncc4)n3)CC1)O2 19218249 KIZHICLILDCICS-UHFFFAOYSA-N 418.457 2.070 0 40 HEAB O=C(COC[C@@H]1CCCO1)N1CCC(c2cc(C(F)(F)F)n3ncnc3n2)CC1 19292063 USFXBLYOWUTWMH-ZDUSSCGKSA-N 413.400 2.045 0 40 HEAB CC(=O)N1CCc2cc(S(=O)(=O)N(Cc3c(C)nn(C)c3C)C3CC3)ccc21 19577810 YHTXOAAIFFNPSQ-UHFFFAOYSA-N 402.520 2.299 0 40 HEAB COCC(=O)N1CCCC[C@@H]1c1nc(C)c2c(n1)N(Cc1ccccn1)C(=O)CC2 19695834 CSIREBHXSHLZDY-GOSISDBHSA-N 409.490 2.359 0 40 HEAB Cc1ccc(CN(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 19929650 AWHIAYJBSFYLIH-UHFFFAOYSA-N 415.559 2.268 0 40 HEAB COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(CNC(C)=O)s1)CC2 32718980 WJVLYQTUKXVXEG-UHFFFAOYSA-N 410.517 2.148 0 40 HEAB CCc1[nH]c(C(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)c(C)c1C(=O)OC 32901178 YDXPTZXHRRYMCX-UHFFFAOYSA-N 413.474 2.075 0 40 HEAB Cc1cc(NC(=O)CN2CCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)no1 36408799 LHGZUIMJLACLBV-UHFFFAOYSA-N 412.368 2.278 0 40 HEAB CCCn1c(N)c(C(=O)CN(Cc2ccccc2)Cc2ccccc2)c(=O)[nH]c1=O 58131526 AVKPLASVHFHJDK-UHFFFAOYSA-N 406.486 2.414 0 40 HEAB O=C(Cn1cccc(C(F)(F)F)c1=O)N1CCN(c2nc3cccnc3s2)CC1 58368051 ISKUAZZNDKULEL-UHFFFAOYSA-N 423.420 2.221 0 40 HEAB CC(=O)NCC(=O)N1CCC[C@H]1c1ccnc(Nc2cc(C(F)(F)F)ccn2)n1 72378007 HOCJCSVIWPPNHN-AWEZNQCLSA-N 408.384 2.434 0 40 HEAB CN1C(=O)CO[C@@H](C(=O)Nc2ccc(N3CCOCC3)cc2)[C@@H]1c1ccc(F)cc1 96181658 MCVIGZXNOSIMJD-LEWJYISDSA-N 413.449 2.199 0 40 HEAB COc1ccc([C@@H]2CC(=O)Oc3ccc4c(C)cc(=O)oc4c32)cc1OCC(N)=O 96221304 UIJDTEJBFYNTIE-AWEZNQCLSA-N 409.394 2.415 0 40 HEAB biogenic O=C(NCc1cc2c(cc1OC(F)F)OCO2)[C@@H]1CSCN1C(=O)C1CCC1 97014149 YLGXAKBXNCBETL-LBPRGKRZSA-N 414.430 2.335 0 40 HEAB O=C(OCc1nnc(-c2cccs2)o1)[C@@H]1CCN1S(=O)(=O)c1ccccc1 97134296 FBXJNOGFLZWUTH-ZDUSSCGKSA-N 405.457 2.305 0 40 HEAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1OC 216320360 ACGMBSUYFGVYNM-OAHLLOKOSA-N 421.519 2.194 0 40 HEAB O=S(=O)(NCc1nccc(N2CCOCC2)n1)c1ccc(-c2ccccc2)cc1 224174296 IIZKWOAYRRLTBI-UHFFFAOYSA-N 410.499 2.459 0 40 HEAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc3c(c2)OCO3)s1)c1ccccc1 224477861 CVOSFZJGBUOSMQ-UHFFFAOYSA-N 404.429 2.320 0 40 HEAB CCOC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(NC(C)=O)cc1 224894939 RPIMSRSRNQYZPK-UHFFFAOYSA-N 420.443 2.132 0 40 HEAB CCN(CC(=O)Nc1ccc(CC(N)=O)cc1)S(=O)(=O)c1ccc(Cl)cc1 226048762 BTWUYKDESLGOLD-UHFFFAOYSA-N 409.895 2.017 0 40 HEAB Cc1cc(C)n(CCC(=O)N2CCN(c3nccn4nc5c(c34)CCCC5)CC2)n1 253471976 HGKYQZOQMFDSKP-UHFFFAOYSA-N 407.522 2.160 0 40 HEAB CNC(=O)Cc1c(C)nc([C@H]2CCCN(C(=O)Cc3ccc(OC)cc3)C2)nc1C 257315994 VDQPHENVOZOAJB-SFHVURJKSA-N 410.518 2.339 0 40 HEAB CCS(=O)(=O)N1CCC[C@H](C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)C1 260511736 RYNNYANGTYUCRS-ZDUSSCGKSA-N 412.899 2.068 0 40 HEAB COC[C@H]1CN(S(C)(=O)=O)CC12CCN(C(=O)C13CC4CC(CC(C4)C1)C3)CC2 306129995 ITPMAWFJLFAOPE-RQJZOYDLSA-N 424.607 2.349 0 40 HEAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc1OC 409202794 VATJBGCARJOUPF-XGHPXPSOSA-N 420.487 2.425 0 40 HEAB COc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OCC(=O)O 409211403 LSLLEOQMEGRKQE-VIZOYTHASA-N 423.443 2.394 0 40 HEAB OCCOc1ccc(CN2C[C@H](O)[C@@H](Oc3ccc(Br)cc3)C2)cc1 585267912 WAOGMWXRDLZLLO-OALUTQOASA-N 408.292 2.444 0 40 HEAB Cc1cccc(C(=O)NCC(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)c1 2634709 XSXCXWRLLAUOFE-UHFFFAOYSA-N 406.446 2.287 0 40 HEAB CCN1C(=O)/C(=c2\sc3nc(-c4ccccc4OC)nn3c2=O)c2ccccc21 3637452 AVJQJRYIMMQQBF-MSUUIHNZSA-N 404.451 2.111 0 40 HEAB O=C1Nc2ccc(Br)cc2C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]12 4235912 NTIFTALWGMFLFL-MRXNPFEDSA-N 414.259 2.368 0 40 HEAB biogenic,in-vitro Cc1csc(NC(=O)CSc2nc(=O)n(CCCN(C)C)c3c2CCC3)n1 4851798 UWOWFCHCVKKPPZ-UHFFFAOYSA-N 407.565 2.179 0 40 HEAB Cn1c(=O)n(C)c2cc(S(=O)(=O)N(Cc3ccco3)C(=O)c3ccco3)ccc21 5015570 GIYCGHBYNUGWPY-UHFFFAOYSA-N 415.427 2.094 0 40 HEAB COc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3O)CC2)cc1OC 5656045 XEWOVITZZWAIQS-UHFFFAOYSA-N 401.488 2.246 0 40 HEAB Cc1nc2sccn2c(=O)c1S(=O)(=O)NC1CCN(Cc2ccccc2)CC1 6859715 LNYPICKEOHDPCJ-UHFFFAOYSA-N 418.544 2.007 0 40 HEAB COc1cccc(C(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 7687814 UONLHAWLYIZZHQ-UHFFFAOYSA-N 422.485 2.479 0 40 HEAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(C(=O)C2CC2)CC1 8262632 PLWXHTGTUGTKMC-UHFFFAOYSA-N 402.454 2.080 0 40 HEAB CCN(CC)CCn1c(C)c(C)n2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc12 8706249 VYZRKPKJDRKADN-UHFFFAOYSA-N 422.533 2.156 0 40 HEAB CSCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(C)cc1 9337107 QHDRIUZCXMPOIB-KRWDZBQOSA-N 417.556 2.472 0 40 HEAB C[C@@H](Sc1nc(Cl)nc2[nH]cnc12)C(=O)N1CCN(c2ccccn2)CC1 9421520 PICSZARSEPRDMQ-LLVKDONJSA-N 403.899 2.231 0 40 HEAB COC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)o1 9660739 HUHKOIXBPLHSAR-UHFFFAOYSA-N 405.410 2.229 0 40 HEAB O=C(NC1CCN(C(=O)CCN2C(=O)COc3ccccc32)CC1)c1ccccc1 10782150 YURDVWGMOSUAMF-UHFFFAOYSA-N 407.470 2.223 0 40 HEAB COc1ccc(C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc1S(N)(=O)=O 11106419 BILMLWSHXOWXPN-UHFFFAOYSA-N 411.304 2.395 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@H](C)CCc2ccco2)CC1 11702425 LANMIMDZHDIODD-CYBMUJFWSA-N 409.508 2.423 0 40 HEAB COc1ccc(NC(=O)Cc2csc(NC(=O)c3ccc[nH]c3=O)n2)cc1OC 12422946 UTGRHSPBTNLAAG-UHFFFAOYSA-N 414.443 2.282 0 40 HEAB CC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 12764088 KZRZQRJGODMMEF-HXUWFJFHSA-N 413.497 2.366 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)NC[C@H](c2cccc(F)c2)N(C)C)ccc1Cl 12772038 URXXOOMUECZFLP-MRXNPFEDSA-N 413.902 2.420 0 40 HEAB COc1ccccc1C(=O)N[C@]1(C(F)(F)F)NC(=O)N(c2ccccc2OC)C1=O 13653727 RAWMQKVLEOVGLW-SFHVURJKSA-N 423.347 2.449 0 40 HEAB CCOC(=O)C1CCN(C(=O)c2cn(CC)c3cc4c(cc3c2=O)OCO4)CC1 13692936 FPXATZBMADUUAX-UHFFFAOYSA-N 400.431 2.165 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)Nc2nc3ccc(OC)cc3s2)ccc1OC 14234861 QJSRCAXWLCSZAP-UHFFFAOYSA-N 407.473 2.474 0 40 HEAB COCCn1nnnc1[C@H](c1ccc(OC)cc1)N1CCN(c2ccccc2)CC1 19593986 QNCFOGJGSDEFNJ-NRFANRHFSA-N 408.506 2.240 0 40 HEAB COCC(=O)N(C)Cc1nc(C)c2c(n1)N(CCc1c[nH]c3ccccc13)C(=O)CC2 19698426 XLGWADAGQVMJDF-UHFFFAOYSA-N 421.501 2.393 0 40 HEAB Cc1cccn2c(=O)c(C(=O)N[C@@H](CCN3CCOCC3)c3ccccc3)cnc12 19714697 QOVWGGLZERJJRG-FQEVSTJZSA-N 406.486 2.196 0 40 HEAB COC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@H]1c1ccco1 19818133 QLLGLNLVCGJYEC-SJORKVTESA-N 416.865 2.071 0 40 HEAB Cn1c(=O)n(C)c2cc(/C=C3\SC(=O)N(CC(=O)OC(C)(C)C)C3=O)ccc21 20289933 GZSAXLISTCQOLL-ZROIWOOFSA-N 403.460 2.255 0 40 HEAB COc1cc([C@@H]2CC(=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1OCc1ccccc1 21776874 SSUDIEGWXRRGBF-INIZCTEOSA-N 421.453 2.146 0 40 HEAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 22328133 UUZKVLGWBORPBQ-HNNXBMFYSA-N 424.544 2.042 0 40 HEAB CCOC(=O)c1cnn(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)c1C 24649148 SHIYHWWQYMWMMP-UHFFFAOYSA-N 420.473 2.110 0 40 HEAB O=C(CN1CCN(C(=O)CC2CCCC2)CC1)Nc1cccc(C(=O)NC2CC2)c1 29665820 FYSMTFFQIZONPO-UHFFFAOYSA-N 412.534 2.242 0 40 HEAB Cc1nn(C)c(C)c1NC(=O)c1cc(C(C)C)nc2c1c(=O)[nH]c(=O)n2CC(C)C 32455795 HDNTUHZMURVZDI-UHFFFAOYSA-N 412.494 2.467 0 40 HEAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(C)CC3)cc2)c1 35375658 ZUBKEGFALYNJSJ-UHFFFAOYSA-N 417.531 2.257 0 40 HEAB CS(=O)(=O)Nc1cc(-c2noc([C@@H]3CCCN3Cc3ccccn3)n2)ccn1 35425576 PJPSUQOHAGMHCX-HNNXBMFYSA-N 400.464 2.235 0 40 HEAB biogenic,in-vitro CS(=O)(=O)N1CC[C@H](C(=O)NCCSCc2ccco2)Oc2ccccc21 38852143 RFZRFSFNULAEGL-QGZVFWFLSA-N 410.517 2.246 0 40 HEAB CC(C)OCCCNC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38858707 LVIUYYFOEIGJBD-MRXNPFEDSA-N 404.916 2.188 0 40 HEAB CC(=O)N1c2ccc(S(=O)(=O)NCc3cccnc3-n3cccn3)cc2C[C@H]1C 40105070 DXIGRMXZGWBZFV-CQSZACIVSA-N 411.487 2.043 0 40 HEAB COC(=O)C[C@H](NC(=O)c1nc(N2CCOCC2)ncc1Cl)c1cccs1 44412040 ZEJNYYQMJBRCCD-LBPRGKRZSA-N 410.883 2.062 0 40 HEAB CCN(C(=O)CN(C)CCCOc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 52450803 STJOEPLKDKVJJE-INIZCTEOSA-N 402.944 2.076 0 40 HEAB O=C1CN(CCc2ccc(Cl)cc2)[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 55408456 LJHMLFRYOPXKHA-RBUKOAKNSA-N 404.919 2.397 0 40 HEAB CC(C)CN(CC(F)(F)F)C(=O)COC(=O)[C@H]1CCCCN1c1ncccn1 61165415 KBBSIUFEZHQFDS-CQSZACIVSA-N 402.417 2.426 0 40 HEAB COC(=O)c1ccc(CCNC(=O)Nc2cccc(Cn3cccnc3=O)c2)cc1 65479851 FJXSJFBXZHUPQO-UHFFFAOYSA-N 406.442 2.442 0 40 HEAB Cc1ccc2c(c1)N(C(=O)Cn1c(-c3ccccc3)nc(C)c(CCO)c1=O)CCO2 67300297 WKLKQJNZEDEXQI-UHFFFAOYSA-N 419.481 2.488 0 40 HEAB COCCc1ncc(CN2CCC[C@@H](c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cn1 72393181 PNFLMFQAWFFOOD-GOSISDBHSA-N 406.490 2.190 0 40 HEAB Cn1c(CN2CCCCC2)cc(=O)c(O)c1CN1CCN(Cc2ccccc2)CC1 79482301 WGXWCKLNDKORRU-UHFFFAOYSA-N 410.562 2.395 0 40 HEAB COc1ccccc1CNC(=O)C(=O)NCC(O)(c1cccs1)c1cccs1 90617613 MPCAOBFLQNVULC-UHFFFAOYSA-N 416.524 2.487 0 40 HEAB COc1ccc(Cc2n[nH]/c(=N\C(=O)[C@@H](C(C)C)N3Cc4ccccc4C3=O)[nH]2)cc1 95479896 MFIYWLBPXAJABF-HXUWFJFHSA-N 419.485 2.445 0 40 HEAB O=C(C1CC1)N1CCc2nc3cc([C@@H]4CCCN(C(=O)C5CCC5)C4)nn3c(O)c2C1 100234540 KSVOAQCKTCOKJZ-MRXNPFEDSA-N 423.517 2.236 0 40 HEAB COc1ccc(OC)c(N(CC(=O)N(C)Cc2ccccc2OC)S(C)(=O)=O)c1 216482878 UESYDOPHWQMRAW-UHFFFAOYSA-N 422.503 2.137 0 40 HEAB CC[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1ccccc1F)S(C)(=O)=O 225275202 DVYOYYPHRVMMGS-ZBFHGGJFSA-N 422.478 2.327 0 40 HEAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)c4ccccc4)N4N=CC=C[C@@H]4[C@@H]3C2=O)cc1 253487254 HQFCQSBECMNRGL-ANULTFPQSA-N 413.433 2.486 0 40 HEAB CNC(=O)c1cc([C@H]2CC[C@H](CNS(=O)(=O)N(C)C)CC2)nc2ccccc12 257310205 UECZDEHFFOQLMM-SHTZXODSSA-N 404.536 2.264 0 40 HEAB Cc1cccc(NC(=O)NCc2nnn3c2C(=O)N(CCOc2ccccc2)CC3)c1 306133299 MHVAMHMIYNVUGA-UHFFFAOYSA-N 420.473 2.443 0 40 HEAB O=C(NCCCNC(=O)c1cc(F)c(F)c(O)c1F)c1cc(F)c(F)c(O)c1F 553203091 YHDWBLVJCYIVDE-UHFFFAOYSA-N 422.281 2.482 0 40 HEAB CC(C)CCN1C[C@H]2C(=O)NC3(CCN(C(=O)c4ccc(N(C)C)cc4)CC3)[C@H]2C1 585106059 INIKIXRGALJWFT-RTWAWAEBSA-N 412.578 2.451 0 40 HEAB Cc1nn(C)c(C)c1/C=C/C(=O)N1CCC[C@@H](c2nccnc2Nc2ncccn2)C1 585292075 JOPJACHJKNVPBT-IWAYRVGRSA-N 418.505 2.780 0 40 HEAB CC(C)(C)C(=O)Nc1ccc(N2CCN(c3cc(=O)n4ccccc4n3)CC2)cn1 2298070652 XBAVZGPKSKQJQH-UHFFFAOYSA-N 406.490 2.401 0 40 HEAB Cc1cc(C(=O)COC(=O)c2nccnc2N)c(C)n1Cc1ccc2c(c1)OCO2 3508584 HOIWCIPCFQIECR-UHFFFAOYSA-N 408.414 2.294 0 40 HEAB CC(C)CCNC(=O)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1 4519185 BWHUDXGOOGOCOF-QGZVFWFLSA-N 410.467 2.212 0 40 HEAB O=S(=O)(c1cccc(-c2nnc(S)n2Cc2ccccc2)c1)N1CCOCC1 6452615 WKIXIDMEULPYHT-UHFFFAOYSA-N 416.528 2.303 0 40 HEAB Cc1noc(C)c1CCC(=O)O[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 7147246 HPTSCLLPRASSGF-CQSZACIVSA-N 423.491 2.045 0 40 HEAB CCOc1ccccc1C(=O)N[C@@H](C(=O)Nc1cccc(S(N)(=O)=O)c1)C(C)C 7238952 ONDJDSUVHMXYBB-GOSISDBHSA-N 419.503 2.126 0 40 HEAB COc1ccc(C(=O)NCCCn2ccnc2)cc1S(=O)(=O)N1CCCC[C@H]1C 8012655 XKEIKFVHIMTEJG-MRXNPFEDSA-N 420.535 2.275 0 40 HEAB Cc1ccn2cc(C(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc2c1 8013483 VKEQBEKTQYFUPI-UHFFFAOYSA-N 416.478 2.319 0 40 HEAB Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)cc3C)CC2=O)cc1 8038345 FUENKYDCXRPHHI-SFHVURJKSA-N 423.469 2.287 0 40 HEAB Cc1cc(C)cc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 8196523 GYRHXJRSPIHJBD-UHFFFAOYSA-N 404.488 2.342 0 40 HEAB COc1ccc(Cl)cc1C(=O)NCCS(=O)(=O)N1CCc2ccccc2C1 9828369 RXMBPYPLIYKECO-UHFFFAOYSA-N 408.907 2.467 0 40 HEAB CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1 10295124 NBJRPCFMWCQUSJ-UHFFFAOYSA-N 420.487 2.367 0 40 HEAB COc1ccc(S(=O)(=O)NCCNc2ccc(Nc3ccncc3)nn2)cc1C 11697872 MFWUKMWPBSRXOU-UHFFFAOYSA-N 414.491 2.323 0 40 HEAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)o2)cc1 11726707 FJBMLYNZZDPRMH-UHFFFAOYSA-N 405.461 2.196 0 40 HEAB C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)C1=O 11904987 FSNSKBVHDRGSMU-LLVKDONJSA-N 414.892 2.453 0 40 HEAB O=C(CNC(=O)c1ccccc1)NC[C@@H](c1cccnc1)S(=O)(=O)c1ccccc1 11907125 IZKACVRCSLIHAM-FQEVSTJZSA-N 423.494 2.143 0 40 HEAB COc1cccc(CCNC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2Cl)c1 12006021 UCCVJUITQPSHJD-UHFFFAOYSA-N 422.890 2.388 0 40 HEAB biogenic Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccccc3OCCN3CCCC3)ccc21 12117124 AKMIANGQXCMFLO-UHFFFAOYSA-N 417.487 2.407 0 40 HEAB COc1ccc(COC[C@H](O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1 12733423 AWZXFEUZIOXPBM-GOSISDBHSA-N 424.432 2.308 0 40 HEAB COC(=O)C1CCN(C(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)CC1 13669927 DCTKFRONZICEDG-UHFFFAOYSA-N 423.318 2.171 0 40 HEAB CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)C1=O 14126107 QNGWZASKNAIAMV-GOSISDBHSA-N 414.447 2.062 0 40 HEAB COC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)c1 15976412 TZKRYHURZNRZMD-UHFFFAOYSA-N 405.428 2.047 0 40 HEAB CCCC(=O)N1CCN(C(=O)c2cn(CC)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 16838963 WQLYQGAICXPRNZ-UHFFFAOYSA-N 421.501 2.243 0 40 HEAB COc1cccc(-c2noc([C@H]3CN(C(=O)CN4CCCCCC4=O)CCO3)n2)c1 19566751 BCLUHBMRSWIXLE-QGZVFWFLSA-N 414.462 2.048 0 40 HEAB O=C(Cc1ccccc1F)Nc1cnn(CC(=O)N2CCN(C3CCCC3)CC2)c1 19749844 BZHCDAIPHSLIIU-UHFFFAOYSA-N 413.497 2.290 0 40 HEAB COc1cc(OCC(=O)N2CCN(CCc3ccccc3)CC2)cc(OC)c1OC 19802344 RFAZSJWALVKDNX-UHFFFAOYSA-N 414.502 2.478 0 40 HEAB CC(C)NC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3ccccn3)CC2)C1 20463436 UNGDLNMOEZSIPZ-OALUTQOASA-N 417.554 2.125 0 40 HEAB biogenic,in-vitro COc1ccc(S(=O)(=O)NC[C@@H](c2ccsc2)N2CCOCC2)cc1F 22767332 PXTAKPDXUKXVRE-INIZCTEOSA-N 400.497 2.248 0 40 HEAB Cc1ccc(NC(=O)CN2CCN([C@H](C)C(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)cc1 22912331 KNMNPHWAXTZLMF-VAMGGRTRSA-N 400.567 2.444 0 40 HEAB CCCNC(=O)Cn1nc2c(c1NC(=O)C(=O)c1c[nH]c3ccccc13)CSC2 23138793 UOYCCQOHUILJSK-UHFFFAOYSA-N 411.487 2.459 0 40 HEAB NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2OC(F)(F)F)c2ccccc2O1 23394431 UWKDRLLXLKKOKT-ZDUSSCGKSA-N 402.350 2.027 0 40 HEAB CCn1cc(C(=O)OCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c2ccccc21 23762259 QTZRDESXJXDVFQ-UHFFFAOYSA-N 412.446 2.104 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CCOC(=O)c3ccccc3)CC2)cc1C 25266105 LZKGWQZUZNCAEB-UHFFFAOYSA-N 402.516 2.467 0 40 HEAB C[C@H](C(=O)Nc1ccc(Cl)cn1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 31594916 QEOUUQAZJTZAAK-OAHLLOKOSA-N 422.938 2.210 0 40 HEAB CN(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccccc1 32822736 BTKUPFSDGAPVQK-GOSISDBHSA-N 401.532 2.340 0 40 HEAB Cc1ccccc1NC(=O)Cn1cnc2nc(N3CCSCC3)sc2c1=O 45970653 YGMOKRSEBGHIRW-UHFFFAOYSA-N 401.517 2.353 0 40 HEAB Cc1nccn1-c1cc(CNC(=O)CCn2nc(-c3cccs3)oc2=O)ccn1 47013857 MNZZKVJAGMNQFK-UHFFFAOYSA-N 410.459 2.160 0 40 HEAB O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(S(=O)(=O)N2CCCCC2)o1 47441105 DIIHOBLSXRGAMY-CQSZACIVSA-N 406.460 2.024 0 40 HEAB COc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccccc4)nn3)CC2)cc1 49405847 VESOGTMOVNUMGA-UHFFFAOYSA-N 405.458 2.311 0 40 HEAB Cc1cnc(NC(=O)[C@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2O3)s1 72326733 YOKSHLVEMBSIPG-RBZFPXEDSA-N 414.487 2.310 0 40 HEAB O=c1occ(CN2CCCCCC2)c(O)c1CN1CCN(C2CCOCC2)CC1 79487798 OGWDXRLNSSXHHH-UHFFFAOYSA-N 405.539 2.018 0 40 HEAB CSCC[C@@H](NCC(=O)NC(=O)NC1CCCCC1)c1nnc2ccccn12 95941213 KNEPYHYQVLSHEO-OAHLLOKOSA-N 404.540 2.272 0 40 HEAB CC(=O)N1C[C@H]2C3(CCN(C(=O)c4ccncc4)CC3)CC[C@@]2(C(=O)N2CCCC2)C1 96143815 BMXZRQCIFFXRQR-GBXCKJPGSA-N 424.545 2.185 0 40 HEAB Nc1nc(CC(=O)N2Cc3nc4cc(-c5ccc(F)cc5)nn4c(O)c3C2)cs1 100215618 HMEXCSBOCTYXRR-UHFFFAOYSA-N 410.434 2.365 0 40 HEAB COc1cc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(CN(Cc5ccco5)C(=O)[C@H]24)O3)cc(OC)c1 100950896 NVHODPDGIAIPHZ-ZVVDCOBXSA-N 410.426 2.218 0 40 HEAB C[C@@H](C(=O)Nc1nc2cc3c(cc2s1)OCCO3)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 102914640 AVWKXSIGJXATLH-SRVKXCTJSA-N 413.455 2.346 0 40 HEAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1ccccc1F 225017201 RKJQUOLRKPPEJS-UHFFFAOYSA-N 421.494 2.063 0 40 HEAB COC(=O)CSc1nnc(NC(=O)c2ccc(CN3CCCC3=O)cc2)s1 225083771 CDSWTZVQWPIQBC-UHFFFAOYSA-N 406.489 2.178 0 40 HEAB COc1cc(CN2CC[C@H](NC(=O)c3cccc4c3oc(=O)n4C)C2)cc(OC)c1 535289969 RSTUUDYQNVDEFU-HNNXBMFYSA-N 411.458 2.153 0 40 HEAB CCOc1ccc(S(=O)(=O)NCc2ccccc2CN2CC[C@H](O)C2)c(C)c1 541912453 MSCCQEXKSULSBU-IBGZPJMESA-N 404.532 2.439 0 40 HEAB O=C(Nc1ccc(F)cc1)N1CCN2C(=O)OC3(CCN(C(=O)C4CC4)CC3)[C@@H]2C1 1549162349 ULOOSPFCFKUSLU-KRWDZBQOSA-N 416.453 2.265 0 40 HEAB C=CC(=O)N1CCC(C(=O)N2CCC[C@@H](CCNC(C)=O)C2)(c2ccccc2)CC1 1625705508 UHPNELBHHIWOIR-FQEVSTJZSA-N 411.546 2.498 0 40 HEAB Cn1cnc(S(=O)(=O)N2CCC3(CCC(CC(=O)N4CCCC4)CC3)CC2)c1 2055822703 JNCPTCJLVMWFKJ-UHFFFAOYSA-N 408.568 2.394 0 40 HEAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc[n+]([O-])cc2)sc2c1CC[C@H](C)C2 3319549 CIWMBQHZNBQTHC-LBPRGKRZSA-N 418.471 2.479 0 40 HEAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)c1nc(-c2ccccc2)nc2ccccc12 3437356 BYAGORXTGDBMOP-QGZVFWFLSA-N 424.526 2.426 0 40 HEAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)NC(=O)NCc2ccco2)C1=O 3516689 BQDDVEHEEJMZJK-QFIPXVFZSA-N 420.425 2.226 0 40 HEAB O=C(NCc1ccco1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 4143681 YERFUJOBKLUKGV-GFCCVEGCSA-N 406.489 2.001 0 40 HEAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NC1CCCC1 4836523 WPRHPHAMGUYNOL-UHFFFAOYSA-N 408.520 2.467 0 40 HEAB COCCn1c(C)cc(C(=O)CSc2nnc(SCC(N)=O)s2)c1C 6107404 QLHGMYCBHUKVMO-UHFFFAOYSA-N 400.551 2.155 0 40 HEAB COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1ccccc1 6242516 UHIGBSNUNADUBC-ZPBCLNFZSA-N 420.490 2.417 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@H](CCC(N)=O)NC(=O)c2ccc(Cl)cc2)c1 6509441 WZCWATFOMXTMDS-HNNXBMFYSA-N 419.865 2.360 0 40 HEAB CN(C)S(=O)(=O)c1cccc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)c1 6553240 WQBGVTZZVULJQI-UHFFFAOYSA-N 414.487 2.135 0 40 HEAB NS(=O)(=O)c1cc(C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)ccc1Cl 6992161 KODGOLGICZHVSL-MRXNPFEDSA-N 408.863 2.164 0 40 HEAB CCOC(=O)c1sc2ncn(CC(=O)NC(=O)Nc3ccccc3)c(=O)c2c1C 7628715 MLQRJKNNACEFPW-UHFFFAOYSA-N 414.443 2.291 0 40 HEAB C[C@@H](OC(=O)c1ccc(-c2ccccc2F)o1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 8258184 GKPGODQHAGXYMP-CHWSQXEVSA-N 409.435 2.277 0 40 HEAB CS(=O)(=O)Nc1cccc(C2=NN(S(C)(=O)=O)[C@@H](c3ccc(Cl)o3)C2)c1 8710333 AGTMUBXTOLZJMR-CYBMUJFWSA-N 417.896 2.415 0 40 HEAB Cc1ccc(C(=O)O[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c(O)c1 9022028 HEUHSAWIVFFNLR-JTQLQIEISA-N 410.348 2.418 0 40 HEAB CCOc1ccnc2c1c(=O)n(CC(=O)Nc1ccc(Cl)c(Cl)c1)c(=O)n2C 9571945 MFLWENOPYKTVGC-UHFFFAOYSA-N 423.256 2.439 0 40 HEAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1nonc1NC(C)=O 9877447 MNUKBKRVQLESHX-UHFFFAOYSA-N 401.452 2.346 0 40 HEAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C=O)CC3)ccc2C)cc1C 10112076 UUWLBWIMAYOOLR-UHFFFAOYSA-N 415.515 2.327 0 40 HEAB CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)NCc1ccc(N2CCOCC2)nc1 10718695 ZPCBLMLZUZUDBZ-DYESRHJHSA-N 410.518 2.379 0 40 HEAB CCCn1ncc(C(=O)N2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)c1C 12089417 MCHOEGNRCNOQLD-IBGZPJMESA-N 417.535 2.184 0 40 HEAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCc2sccc2C1 12215915 AUVBITRDCUJBRB-UHFFFAOYSA-N 420.556 2.287 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCN(C(C)C)CC3)CC2)cc1 12794343 QOWMHKYQBRXSOL-UHFFFAOYSA-N 423.579 2.085 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)cc1 12902084 ZHDLLLGOEQZUSA-IBGZPJMESA-N 421.453 2.453 0 40 HEAB biogenic CCOC(=O)C1=C(c2ccccc2)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccncc1 12970541 ZYGUYQOZFMNAAC-MRXNPFEDSA-N 418.453 2.011 0 40 HEAB O=C(NCCc1ccc(O)cc1)C1CCN(c2nc(Cl)nc3[nH]cnc23)CC1 13549946 UGORQDPJSQJIEY-UHFFFAOYSA-N 400.870 2.287 0 40 HEAB CC(C)c1cnc2c(c1SCC(=O)NC1CCCCC1)c(=O)n(C)c(=O)n2C 15883488 UBTCRQOGTXMYTI-UHFFFAOYSA-N 404.536 2.297 0 40 HEAB CCCCN1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 16024722 ILADSGPWFWVNAD-FDGPYGQJSA-N 419.481 2.155 0 40 HEAB CC(=O)c1ccc(N2CCN(CN3C(=O)N[C@@H](Cc4ccccc4)C3=O)CC2)cc1 16347245 VOQQMNRPGKUHRH-NRFANRHFSA-N 406.486 2.132 0 40 HEAB CCN1CCN([C@H](c2ccc(OC)cc2)c2nnnn2Cc2ccc(OC)cc2)CC1 19528025 WYTDGYXRLKWLSI-JOCHJYFZSA-N 422.533 2.466 0 40 HEAB Cc1cc(NC(=O)c2cn3cccc(C)c3n2)ccc1NC(=O)CN1CCOCC1 19719204 DBVPMXWYDNPJRX-UHFFFAOYSA-N 407.474 2.474 0 40 HEAB Cc1nnc(C)n1N1CNC2=N[C@H]([C@H]3CC=CCC3)n3c(nc4ccccc43)N2C1 20556158 HKWAVFZWXZLTSN-LPHOPBHVSA-N 403.494 2.432 0 40 HEAB CCOC(=O)[C@@H]1CCCN(C(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1 20947677 OUDFNOZHECFHBS-QZTJIDSGSA-N 402.491 2.396 0 40 HEAB O=C(NC[C@H]1CCCO1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607558 GBCAYENLYQGJAI-MRXNPFEDSA-N 400.928 2.177 0 40 HEAB CN(C)C(=O)CN1CCCN(S(=O)(=O)c2ccccc2-c2ccccc2)CC1 24688799 SRIOOCPAIRZILT-UHFFFAOYSA-N 401.532 2.138 0 40 HEAB COc1ccccc1OCC(=O)Nc1ccc2c(c1)nc(CN1CCOCC1)n2C 26121618 LQCLBFYMIHNPNQ-UHFFFAOYSA-N 410.474 2.432 0 40 HEAB CC(C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(Cl)cc1Cl 32103109 FYWCGOGWSQPEAB-FZMZJTMJSA-N 422.334 2.443 0 40 HEAB CSc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 36386332 YWBRAJOZKJIUQJ-UHFFFAOYSA-N 423.535 2.493 0 40 HEAB COC(=O)[C@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cc(OC)ccc1OC)C(C)C 36593008 OURKBYWXMCAJLX-MJGOQNOKSA-N 416.478 2.282 0 40 HEAB biogenic COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC1CCCCC1 40140375 XQKUVXFBXRFPNX-UHFFFAOYSA-N 412.508 2.004 0 40 HEAB Cc1ccccc1OC[C@@H](C)NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 55693319 PFUBAMLUDCFIBU-QGZVFWFLSA-N 418.515 2.213 0 40 HEAB CSc1ccc(-c2ccc(=O)n(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)n2)cc1 61720689 ZRKYEUYYBQIQDB-IBGZPJMESA-N 423.494 2.444 0 40 HEAB CC(=O)N1CC[C@H](c2c(C(=O)N3CCS(=O)(=O)CC3)sc3ccccc23)C1 72352578 GNWUZESJSBQBPF-AWEZNQCLSA-N 406.529 2.108 0 40 HEAB Cn1nc(-c2ccccc2)cc1C(=O)N1CCCSC[C@H]1CN1CCOCC1 90609051 VSIBMALUDWGUPF-GOSISDBHSA-N 400.548 2.367 0 40 HEAB CC[C@H](CO)NC(=O)c1ncn2c(C3CCN(Cc4ccncc4)CC3)ccnc12 96155747 BJTGWFKFWHMXMV-GOSISDBHSA-N 408.506 2.005 0 40 HEAB CC(=O)N[C@@H](C(=O)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)C(C)C 96544248 YKPCVSZCIIHNPW-AAGJOFLKSA-N 407.467 2.139 0 40 HEAB CCOc1ccc(N(CC(=O)NCCOc2ccccc2C)S(C)(=O)=O)cc1 223652413 GRKRVSBKFLBUOY-UHFFFAOYSA-N 406.504 2.355 0 40 HEAB Cc1ccccc1OC[C@@H](C)NC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1 225156651 CPMWZSFLHQRAEV-MRXNPFEDSA-N 406.504 2.353 0 40 HEAB Cc1ccc(OCCNC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)cc1C 225178066 QZIMFIGTQXABNB-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB CC(=O)N[C@@H]1[C@H](Oc2ccc(Cl)cc2Cl)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O 247921874 HMPPVFBSLHSKFR-DGADGQDISA-N 406.262 2.114 0 40 HEAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408669464 WDXPKAQXKKIHRR-HHDFAXHISA-N 416.861 2.326 0 40 HEAB Cc1cc2n(n1)C1(CCN(Cc3cnn(C)c3)CC1)CC(=O)N2Cc1ccncc1 1772596442 IBCKAZQNWATFBE-UHFFFAOYSA-N 405.506 2.248 0 40 HEAB COc1ncc(CN2CCC[C@]3(CC2)CN(c2cccc(F)c2)C(=O)CO3)cn1 2037841168 YXZUAODQWDNPLY-NRFANRHFSA-N 400.454 2.412 0 40 HEAB CN(C)c1ncc(CN2CCC[C@]3(CC2)CN(c2ccc(F)cc2)C(=O)CO3)cn1 2037988653 CEICLZVGWNELHK-QFIPXVFZSA-N 413.497 2.470 0 40 HEAB COc1ccc(-c2coc3cc(OCC(=O)OCC(=O)O)ccc3c2=O)cc1OC 2060993773 SOHCQVHAUZNMAG-UHFFFAOYSA-N 414.366 2.484 0 40 HEAB CCOC(=O)c1sc(NC(=O)C[C@H]2CCS(=O)(=O)C2)c(C(=O)OCC)c1C 4392462 APWHOIGSSHBLSC-LLVKDONJSA-N 417.505 2.173 0 40 HEAB COCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(C(C)=O)c2)c1=O 4999971 JWGYPZBCAPXAET-UHFFFAOYSA-N 409.442 2.041 0 40 HEAB COCCCn1c(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc2c(=O)n3cccc(C)c3nc21 5243610 RRBZGAKVAFBDQO-HZPDHXFCSA-N 412.490 2.244 0 40 HEAB O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1ccc2c(c1)OCCCO2 5428438 AHPGDPTUWUTGSN-UHFFFAOYSA-N 417.425 2.382 0 40 HEAB Cc1ccc(Nc2nnc(SCC(=O)N[C@H]3CCS(=O)(=O)C3)s2)c(C)c1 5888910 WSCFRVPRYLUYHD-LBPRGKRZSA-N 412.562 2.294 0 40 HEAB COc1ccccc1[C@@H](CNC(=O)[C@@H](Cc1ccccc1)NC(N)=O)N1CCCC1 6084801 JHKBGYPXTMVNPC-WOJBJXKFSA-N 410.518 2.228 0 40 HEAB CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)NC1CCCC1 6719766 AGUJRZIAYRECFY-UHFFFAOYSA-N 412.523 2.151 0 40 HEAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCc1ccc(S(N)(=O)=O)cc1 6938957 FNKPRAUEQGZNLD-UHFFFAOYSA-N 418.906 2.471 0 40 HEAB Nc1nc(N)nc(SCC(=O)N(CCc2ccccc2)Cc2cccs2)n1 7020692 FZQMNEHTSAKVRZ-UHFFFAOYSA-N 400.533 2.461 0 40 HEAB CC[C@@H](C)[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)OC 7403374 LRVDIWBIOMTBSN-MLGOLLRUSA-N 416.927 2.442 0 40 HEAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(F)cc2)N2N=CC=C[C@H]32)cc1 9424705 UXLKSGOQHXNQFP-WTGUMLROSA-N 419.412 2.431 0 40 HEAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C=O)CC3)ccc2C)c(C)c1 10112083 SZZJOTAJAFWXOE-UHFFFAOYSA-N 415.515 2.327 0 40 HEAB Cc1cc(=O)oc2cc(OC(C)C)c(CCC(=O)N[C@@H]3CCS(=O)(=O)C3)cc12 12321611 KVJVCXIIHRUVRE-OAHLLOKOSA-N 407.488 2.125 0 40 HEAB COc1ccc(-n2c(N)c(NC(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2=O)cc1 12371049 RRIMBVQOBXHVDN-UHFFFAOYSA-N 401.810 2.414 0 40 HEAB biogenic,in-vitro Cc1cc(NC(=O)[C@H](C)Sc2nnc(-c3cccs3)n2CCC(N)=O)no1 13013032 KXLIHVFZKHBXNC-JTQLQIEISA-N 406.493 2.298 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN(C)C)c2ccccc2)cc1 13612240 KRGITOSNKFGZDK-UHFFFAOYSA-N 419.547 2.349 0 40 HEAB COc1ccc([C@@H](CNC(=O)c2nn(-c3ccccc3)nc2C)N2CCOCC2)cc1 14247304 FAQOIPCCDCVJMZ-OAQYLSRUSA-N 421.501 2.388 0 40 HEAB O=C(NCC(=O)N1CCO[C@@H](c2ccccc2)C1)C(=O)Nc1ccc(F)c(Cl)c1 16847400 GTWQRMVMVLZCSS-QGZVFWFLSA-N 419.840 2.134 0 40 HEAB CCOC(=O)N1CCC(NC(=O)COC(=O)COc2ccc3ccccc3c2)CC1 18247116 BGDGRDXGVPEGEF-UHFFFAOYSA-N 414.458 2.499 0 40 HEAB Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)Nc1cnn(C)c1)CC1(CCN(C)CC1)O2 19218445 LJYGEKVRPQHJOJ-INIZCTEOSA-N 411.506 2.055 0 40 HEAB CCCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2OC)[C@H]2C(=O)N(CC)C(=O)[C@@H]21 19502205 QNVKQTDEHSVIKW-FBAVSBLXSA-N 402.491 2.453 0 40 HEAB CCN1CCN([C@H](c2ccc(OC)c(OC)c2)c2nnnn2Cc2ccccc2)CC1 19527985 ZYAZLKMYJJMDQB-JOCHJYFZSA-N 422.533 2.466 0 40 HEAB COc1ccc(CC(=O)N2CC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc1OC 19560336 QSXHZTCTZQYPMR-QGZVFWFLSA-N 420.469 2.408 0 40 HEAB CC1CCN(c2ccc(C(=O)N3CCN(S(=O)(=O)N4CCCC4)CC3)cc2)CC1 19715664 ZYLRFBFESCBVQB-UHFFFAOYSA-N 420.579 2.021 0 40 HEAB COc1ccccc1N1C[C@H](C(=O)NCCNC(=O)c2cccc3[nH]ccc23)CC1=O 20745864 OIZPKTANPRSVDH-OAHLLOKOSA-N 420.469 2.076 0 40 HEAB CCN1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)CC1 23423229 BPLLAWVSNNSOQA-UHFFFAOYSA-N 415.559 2.350 0 40 HEAB O=C(CC[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCc1ccncc1 25108649 UDJMCAJMRNPFQK-LJQANCHMSA-N 405.458 2.122 0 40 HEAB biogenic CCN1CCC(N(C)S(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)CC1 27970996 YPAVXHHYJSQWJI-UHFFFAOYSA-N 407.458 2.084 0 40 HEAB O=C(NCCCC(=O)N1CCN(C(=O)Nc2ccc(F)cc2)CC1)c1ccco1 30257678 ANURSTMQNVMTAT-UHFFFAOYSA-N 402.426 2.305 0 40 HEAB Cc1cccc(C(=O)N[C@H](C)C(=O)O[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)c1 32776084 TWLYVVSXHMOLEJ-MOPGFXCFSA-N 423.513 2.394 0 40 HEAB CCn1cnnc1SCCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 32871253 CWBMWEONTSOEMC-UHFFFAOYSA-N 409.537 2.203 0 40 HEAB COc1ccc(S(=O)(=O)N(C)c2ccc(Oc3ccc4nnnn4n3)cc2)cc1 32871763 GISGHAZPGPJSIH-UHFFFAOYSA-N 412.431 2.145 0 40 HEAB Cc1ccc(NS(=O)(=O)c2n[nH]c(C)c2C(=O)Nc2ccc(C(N)=O)cc2)cc1 33279658 QOIJUYWGDATQAN-UHFFFAOYSA-N 413.459 2.179 0 40 HEAB CC(=O)N[C@@H]1[C@H](O)[C@H]2OC(C)(C)OC[C@H]2O[C@@H]1Oc1ccc(Cl)cc1Cl 33766907 HMPPVFBSLHSKFR-OWYFMNJBSA-N 406.262 2.114 0 40 HEAB CC(=O)N[C@@H](CC(=O)NCc1ccnc(N2CCOCC2)c1)c1ccc(Cl)cc1 40070991 FXHMIZITNJAXPH-IBGZPJMESA-N 416.909 2.455 0 40 HEAB CCN(CC)C(=O)[C@H](NC(=O)NCCc1nnc2n1CCCCC2)c1ccccc1 56828160 KGHYOWBYMYTPAJ-HXUWFJFHSA-N 412.538 2.456 0 40 HEAB Cc1ccc(Nc2cc(C)nc(N3CCN(C(=O)COc4ncccn4)CC3)n2)cc1 56907007 SLDIWZKOUUNHOO-UHFFFAOYSA-N 419.489 2.355 0 40 HEAB CCc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cnn(-c4ccc(O)nn4)c3C)c2)n1 58158799 CQHLBWQYCXBZRM-UHFFFAOYSA-N 417.429 2.241 0 40 HEAB CCN(CC)C(=O)CN(C)C(=O)[C@H]1CCCN1C(=O)c1cc(Cl)ccc1OC 69437217 NNBARNUNPCWKHK-MRXNPFEDSA-N 409.914 2.280 0 40 HEAB C[C@H](C(=O)N1C[C@@H]2[C@@H](CCC[C@]2(O)c2cccnc2)C1)n1ncc2ccccc2c1=O 72342983 LWPRBQWKHIZCKX-QUUWMOETSA-N 418.497 2.499 0 40 HEAB COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(CC[S@](C)=O)CC2)cc1 78969593 VXMPWHKUMHIOSR-ONOMSOESSA-N 415.559 2.371 0 40 HEAB C[C@@H](CCNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)[S@](C)=O 89895516 CVRDEDCDLDKTJX-FNODVLLQSA-N 400.547 2.436 0 40 HEAB CCCC[C@H](C(=O)N1CCC[C@@H](C(=O)Nc2ccccc2)C1)N1CCCS1(=O)=O 89950168 ITOHLEIFMIEHQI-IEBWSBKVSA-N 421.563 2.458 0 40 HEAB C[C@H]1CCCN(C(=O)CS(=O)(=O)Cc2ccc(OCc3nccn3C)cc2)C1 97101346 YXQXTXXJHFUAQN-INIZCTEOSA-N 405.520 2.172 0 40 HEAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccccc4)[C@@H]3C2=O)cc1Cl 101168759 XZGQDOCVWOBSFK-IRXDYDNUSA-N 413.821 2.281 0 40 HEAB CCc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3cc(F)ccc3F)C2=O)cc1 102906792 ZAGFGZFJBZAPOY-MSOLQXFVSA-N 413.384 2.459 0 40 HEAB O=C(Nc1nnc(S(=O)(=O)NCCc2ccc(F)cc2)s1)c1ccccc1 225128504 BDWYUFSVLQSGFW-UHFFFAOYSA-N 406.464 2.451 0 40 HEAB COC(=O)c1cc(NC(=S)N2CCN(Cc3ccco3)CC2)cc(C(=O)OC)c1 225215259 NSWBPXFOHZBJDP-UHFFFAOYSA-N 417.487 2.367 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)COc2ccc(C)cc2)cc1 225585640 WQTUBKKQRUCYOS-INIZCTEOSA-N 406.504 2.208 0 40 HEAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 229784567 SRVRPHAOSXXCGY-PABYOWBDSA-N 421.405 2.105 0 40 HEAB O=C(CSc1ccc(F)cc1)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1 252510430 ZKMSBTBROZCXBI-UHFFFAOYSA-N 402.495 2.435 0 40 HEAB O=C(COc1ccc(/C=c2\sc3ncnn3c2=O)cc1)Nc1ccc(Cl)cc1 256055913 YYMDEKPIUFECAQ-SXGWCWSVSA-N 412.858 2.370 0 40 HEAB CCn1ccc(NC(=O)[C@@]2(C)CCCCN2C(=O)c2ccc3oc(=O)n(C)c3c2)n1 257219899 DISDGWPSEHAEHK-OAQYLSRUSA-N 411.462 2.371 0 40 HEAB Cc1cccc(N2CCC(O)(CN3CCC[C@@](C(N)=O)(c4ccccn4)C3)CC2)c1 257327616 XCAZLHYETXCKGS-DEOSSOPVSA-N 408.546 2.240 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)NC[C@@](O)(c2ccsc2)c2ccco2)cc1 575414049 VMRZQXQUCBNZEC-GOSISDBHSA-N 407.469 2.342 0 40 HEAB CSc1ncccc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1 575607245 YAVYVNXOXYDHBU-UHFFFAOYSA-N 401.414 2.195 0 40 HEAB Cn1c(-c2ccc3ccccc3c2)nnc1N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 575908717 JQAKRJNEXBBYKT-JOCHJYFZSA-N 404.474 2.450 0 40 HEAB Cc1nonc1NC(=O)CN1CCC[C@H]1c1csc(NC(=O)c2ccccc2)n1 585270790 AOMMYAYNZPJPGC-HNNXBMFYSA-N 412.475 2.862 0 40 HEAB COc1ccc(N2C[C@H](C(=O)N3CCC(Oc4ncc(C)cn4)CC3)CC2=O)cc1 1300130672 DDIZTPWDMSUEMF-MRXNPFEDSA-N 410.474 2.217 0 40 HEAB COc1ncc(CN2CCC[C@]3(CC2)CN(c2ccc(F)cc2)C(=O)CO3)cn1 2037841192 ZQTGIJYEWYYUBF-NRFANRHFSA-N 400.454 2.412 0 40 HEAB Cc1nc2ncnn2c(N2CCN(c3ccc(NC(=O)C(C)(C)C)nc3)CC2)c1C 2298074379 JJMTZFKRLHFLLY-UHFFFAOYSA-N 408.510 2.447 0 40 HEAB CN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)N(NC(=O)c2ccccc2)C1=S 662334 OUHJBHJPWDPXBE-HNNXBMFYSA-N 416.890 2.441 0 40 HEAB COc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4ccc(C(C)=O)cc4)cnc32)cc1 1330763 YGIKJHZTYXYJQX-UHFFFAOYSA-N 417.425 2.432 0 40 HEAB CCn1cc(S(=O)(=O)NCCCn2nc(C)c(Br)c2C)c(C)n1 2788922 YLPGCEROBVRORY-UHFFFAOYSA-N 404.334 2.156 0 40 HEAB CN(c1ccc(OCC(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 3217815 BDRDWDBBQLQURQ-UHFFFAOYSA-N 424.906 2.403 0 40 HEAB O=C(CSc1ncnc2c1nnn2-c1cccc(Cl)c1)NC[C@@H]1CCCO1 4273898 CSWOYVPQGQRNNH-ZDUSSCGKSA-N 404.883 2.251 0 40 HEAB CCOC(=O)CCCNC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 6052828 HKHFYVUJAQEMFR-QFIPXVFZSA-N 411.458 2.066 0 40 HEAB Cc1cc2oc(=O)cc(Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)c2cc1C 6540099 DTWOUOMWYWNTOD-UHFFFAOYSA-N 414.483 2.404 0 40 HEAB COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1Br 8077518 GUPAQNQUMKLKHK-UHFFFAOYSA-N 413.293 2.078 0 40 HEAB CC[C@H](C)Nc1nnc(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)s1 9058166 QJRJUCGOVRDCTQ-JTQLQIEISA-N 412.541 2.127 0 40 HEAB Cc1cnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)s1 9134813 UBVREFAVNXJVSX-NSHDSACASA-N 423.545 2.496 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnnn1C[C@@H]1CCCO1 9512720 GKUVDWPFVQZJGE-INIZCTEOSA-N 413.507 2.385 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)c(OC)c2)c1 10059992 ZLPHAKYIICBHPC-LBPRGKRZSA-N 424.475 2.027 0 40 HEAB C[C@@H](C(=O)NCCCN1CCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 10278798 KLXSXTFONIUGBU-HNNXBMFYSA-N 401.960 2.487 0 40 HEAB CCOc1ccc(-c2nnc3n(CCC(C)C)c4c(=O)n(C)c(=O)n(C)c4n23)cc1 10970065 SGCFJYXLPYSTPQ-UHFFFAOYSA-N 410.478 2.193 0 40 HEAB O=c1cccnn1CCNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 11856357 YVOOWMXOPRPVFT-UHFFFAOYSA-N 415.315 2.259 0 40 HEAB CC(=O)N[C@H]1[C@H](O)[C@@H]2O[C@@H](c3ccco3)OC[C@@H]2O[C@@H]1Oc1ccccc1Cl 11859898 IOTAOIMWBQMEAL-KZYORJDKSA-N 409.822 2.017 0 40 HEAB O=C(c1ccoc1)N1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1 11982350 BIMDAWCARIEFAF-UHFFFAOYSA-N 416.437 2.433 0 40 HEAB Cc1cc(-c2cnc(N3CCN(C)CC3)nc2[C@@H]2CCCN(C(=O)C3CC3)C2)on1 12120631 PQHDHSZGAHMRSK-QGZVFWFLSA-N 410.522 2.308 0 40 HEAB Cc1cc(N2CCOCC2)nc(C2CCN(C(=O)c3ccnn3C(F)F)CC2)n1 12142968 ZBHJRCBSHVKLMB-UHFFFAOYSA-N 406.437 2.233 0 40 HEAB COc1ccc(OCC(=O)N2CCC[C@@H](c3cc(O)nc(-c4cnccn4)n3)C2)cc1 12328703 MWXCGJPUTYIVCS-OAHLLOKOSA-N 421.457 2.433 0 40 HEAB CN(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccccc1 12613013 QVEHZRRAZLLPMG-KRWDZBQOSA-N 419.522 2.479 0 40 HEAB CCOc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 12647869 PBNNVLIVQDWVCZ-OAQYLSRUSA-N 411.414 2.220 0 40 HEAB O=C(Nc1nnc(C2CC2)s1)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 12758343 NNPTVUVHEBXQGZ-ZDUSSCGKSA-N 408.505 2.125 0 40 HEAB CCn1nnc2c(N3CCN(C(=O)COc4ccc5ccccc5c4)CC3)ncnc21 13533289 LCKYBHFBGAECGS-UHFFFAOYSA-N 417.473 2.122 0 40 HEAB COc1cccc(N2CCN(CC(=O)Nc3nc(C)c4c(n3)CCCC4=O)CC2)c1 13635936 KDILFCJKPORYOC-UHFFFAOYSA-N 409.490 2.073 0 40 HEAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCN(C)C)c2ccc(C)cc2C)cc1 13671912 MXSBRZHATQEBRI-UHFFFAOYSA-N 403.548 2.485 0 40 HEAB Cc1nc2ncnn2c(C)c1CCC(=O)N1CCC(C(=O)Nc2ccccc2O)CC1 16112363 YMKRYBVMPCCEOI-UHFFFAOYSA-N 422.489 2.257 0 40 HEAB COc1ccccc1CNC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N(C)C)cn1 18533827 WQSGMODPQDAMJW-ZDUSSCGKSA-N 409.533 2.138 0 40 HEAB Cc1nc(C(N)=O)c2c(n1)n(-c1ccc(F)cc1)c(=O)n2CC(=O)c1ccccc1 19240620 MNTQUDJATSXJIE-UHFFFAOYSA-N 405.389 2.012 0 40 HEAB O=C(C1CC1)N1CCc2nc([C@H]3CCCCN3C(=O)Cc3ccccc3)[nH]c(=O)c2C1 19370234 SSVFNWZLOWAMBL-HXUWFJFHSA-N 420.513 2.361 0 40 HEAB Cc1ccc(C(=O)N2CCC[C@@H](C(F)(F)F)C2)cc1S(=O)(=O)N1CCOCC1 24183730 ITWCCKAICVTXEE-OAHLLOKOSA-N 420.453 2.430 0 40 HEAB COC(=O)c1cc(Cl)cc(Cl)c1NC(=O)CN1CCN(C(=O)C2CC2)CC1 24597533 XRFQMTQGRZTPGL-UHFFFAOYSA-N 414.289 2.273 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)N[C@H]2CCCc3c2cnn3Cc2ccccc2)CC1 24934308 KCAKQZMXLCXKKH-IBGZPJMESA-N 416.547 2.097 0 40 HEAB COc1ccc(/C=c2\sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)c(OC)c1 27021011 KDJNCTCUNMGKOV-BDLODKHMSA-N 423.450 2.228 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cn2ncc3ccccc3c2=O)CC1 28708554 QFTDYQQZVFFFCD-UHFFFAOYSA-N 406.442 2.433 0 40 HEAB C[C@@H]1CN(S(=O)(=O)CCNC(=O)Cc2ccc(-c3ccccc3)cc2)C[C@@H](C)O1 29188700 VJMBADNHVZHGHF-QZTJIDSGSA-N 416.543 2.451 0 40 HEAB CCc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(F)c2)C(=O)N3)cc1 35432577 OLJVJAHYADFAIK-UHFFFAOYSA-N 415.490 2.488 0 40 HEAB CC(C)(C)OC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 37077181 PTIQBXNUACMSTF-AWEZNQCLSA-N 403.884 2.378 0 40 HEAB Cc1cc(NC(=O)CN(C)C(=O)Cc2csc(NC(=O)c3ccccc3)n2)no1 40013155 JAEIONBUOAPISD-UHFFFAOYSA-N 413.459 2.331 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN[C@H](C)c3cccc(F)c3)CC2)cc1 58146153 HHKAFHXJRAICGL-QGZVFWFLSA-N 419.522 2.318 0 40 HEAB NC(=O)C1(CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)CCCC1 72286114 NAOXZZNFOYYMOY-UHFFFAOYSA-N 419.478 2.402 0 40 HEAB COCCn1cc(C(=O)Nc2nc(C(=O)OC)c(C)s2)c2ccccc2c1=O 79478784 XEIXXNCBFGNSKV-UHFFFAOYSA-N 401.444 2.452 0 40 HEAB O=C(Nc1ccc(C(=O)NC2CCCCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O 84579398 KWXXZFWDYCMDNF-RTWAWAEBSA-N 421.497 2.462 0 40 HEAB CC[C@H](O)CN1CCN(C(=O)Nc2ccc(-n3cncn3)c(C(F)(F)F)c2)CC1 89943337 HDDCYEMURLIING-AWEZNQCLSA-N 412.416 2.207 0 40 HEAB CC(C)n1nc(CC(=O)NCCCc2nnc3ccccn23)c2ccccc2c1=O 95476791 KIQHLHBLVDZUGB-UHFFFAOYSA-N 404.474 2.312 0 40 HEAB CC(C)(C)c1nnc(CN2CCN([C@@H]3CCCN(CC(F)(F)F)C3=O)CC2)o1 95999588 PLLPONMLPDLEGV-CYBMUJFWSA-N 403.449 2.038 0 40 HEAB COc1ccccc1S(=O)(=O)N[C@H]1CCc2nnc(-c3ccc(F)cc3)n2C1 96002603 JIYSNUGFXPPSNI-HNNXBMFYSA-N 402.451 2.386 0 40 HEAB CCN1CC[C@@]2(CN(CCOC)CC23CCN(C(=O)c2ccsc2)CC3)C1=O 96262793 TVAKIQMMKFIVLU-OAQYLSRUSA-N 405.564 2.171 0 40 HEAB Cn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(S(C)(=O)=O)ccc21 100859785 HFNZUPKADLLECY-HNENSFHCSA-N 404.469 2.156 0 40 HEAB O=C(O)CCN1C(=O)[C@H]2Sc3[nH]c(=O)sc3[C@H](c3ccc(Cl)cc3)[C@H]2C1=O 100864418 FWFUBMTZVJRQNE-WZRBSPASSA-N 424.887 2.156 0 40 HEAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(c1ccc(F)c(F)c1)S(C)(=O)=O 220452442 OSUFMAYKJUEDLQ-NSHDSACASA-N 412.414 2.164 0 40 HEAB CCc1ccccc1O[C@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224243178 PVUKJLJSLXUUMZ-MRXNPFEDSA-N 420.531 2.462 0 40 HEAB NC(=O)CC1(COc2ccc(Cl)cc2)CCN(C(=O)CCN2CCCC2=O)CC1 257271994 NAQVJZNEJJOMKF-UHFFFAOYSA-N 421.925 2.216 0 40 HEAB COC(=O)c1cc(I)c(N)c(I)c1F 307666117 CXBUOLJTRNJGAQ-UHFFFAOYSA-N 420.947 2.404 0 40 HEAB Cn1cc(-n2cc(C(=O)N3CCC[C@H](n4ccc(C(F)(F)F)n4)C3)ccc2=O)cn1 546892862 BFOBXAPNCXMVJC-AWEZNQCLSA-N 420.395 2.264 0 40 HEAB COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2ccccc2OC)c1 932123 FTLHZZCUUXTBAF-UHFFFAOYSA-N 401.448 2.419 0 40 HEAB COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1 2619785 PWAILBIDVBPOFM-UHFFFAOYSA-N 418.471 2.138 0 40 HEAB CCCCn1c(N)c(N(CC)C(=O)/C=C/c2cc(OC)ccc2OC)c(=O)[nH]c1=O 3429513 XWGBIMXKSWTYFS-DHZHZOJOSA-N 416.478 2.002 0 40 HEAB COC(=O)CCNC(=O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O 3452865 FFAREVVQDGQHNP-UHFFFAOYSA-N 407.470 2.251 0 40 HEAB CCOCCn1c(=O)c2c(nc3n(-c4ccc(CC)cc4)c(C)c(C)n23)n(C)c1=O 4250791 FKPPMYZYQFYVNA-UHFFFAOYSA-N 409.490 2.354 0 40 HEAB CC1=NN(Cc2c(Cl)cccc2Cl)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1 4316627 LCFSUZJRNBFCLB-UHFFFAOYSA-N 407.261 2.137 0 40 HEAB CCn1c(SCC(=O)OCN2C(=O)c3ccccc3C2=O)nnc1-c1ccco1 4788229 JFWDAOOUSAXVMF-UHFFFAOYSA-N 412.427 2.447 0 40 HEAB Cc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)OCC(=O)NC(C)(C)C)[C@@H]4C2=O)c(C)c1 4967458 PIWANBJSRUIAQJ-YCMMZOLNSA-N 412.486 2.048 0 40 HEAB CCOc1ccccc1NC(=O)c1nnn(CC(=O)Nc2ccc(OC)cc2)c1N 4971808 PMFYUXALOUOEFF-UHFFFAOYSA-N 410.434 2.159 0 40 HEAB COc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 6061913 FZHHPHFFTOAYLI-OAHLLOKOSA-N 420.487 2.122 0 40 HEAB O=C(CSc1nnc(C2CCCCC2)o1)NN1C(=O)NC2(CCCCC2)C1=O 6374207 ZKRVNUVGQXPMFJ-UHFFFAOYSA-N 407.496 2.495 0 40 HEAB O=c1ccc(S(=O)(=O)N2CCCC2)cn1CN(Cc1ccc(F)cc1)C1CC1 8151476 CBEGFCDSSSGWFT-UHFFFAOYSA-N 405.495 2.394 0 40 HEAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 8315838 AOOAYLMOTDXFHP-QHCPKHFHSA-N 418.453 2.144 0 40 HEAB O=C(O)c1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 8394115 WKDCAYJSYNMSHG-UHFFFAOYSA-N 402.472 2.489 0 40 HEAB CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)NCCO3)cc1 8961825 ULOGNJQXLGSRJP-UHFFFAOYSA-N 403.460 2.348 0 40 HEAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)c(C)c1 9001027 SNRAJKSEGFJCBG-UHFFFAOYSA-N 415.453 2.257 0 40 HEAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ncc(C)s2)CC1 9508857 JCEIEXKQSCFFMT-UHFFFAOYSA-N 423.516 2.278 0 40 HEAB C[C@H](NC(=O)C(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)c1ccccc1 10219700 BKVPCDVCDLGPQO-AWEZNQCLSA-N 424.482 2.117 0 40 HEAB CCN(CC)S(=O)(=O)N1CCN(C(=O)COc2ccc(C(C)(C)C)cc2)CC1 10374330 LOXQWSKKUJVDGT-UHFFFAOYSA-N 411.568 2.094 0 40 HEAB O=C(CSc1nc(Cc2cccs2)n[nH]1)NCC(=O)Nc1ccc(F)cc1 10634073 AKWPCRKGGAPFBK-UHFFFAOYSA-N 405.480 2.443 0 40 HEAB O=C(CNC(=O)c1cccs1)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 11358088 ROGJRNCJGAIQCI-UHFFFAOYSA-N 419.484 2.188 0 40 HEAB COCCn1c2ccccc2n2c(=O)n(CC(=O)N3CCC[C@@H]4CCCC[C@H]43)nc12 12117712 CJHBSFZVAWAHGR-DLBZAZTESA-N 411.506 2.278 0 40 HEAB O=C(CNC(=O)c1cccs1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 12635560 MNNSRZJAAUJDTB-UHFFFAOYSA-N 419.484 2.188 0 40 HEAB O=C(NCc1nnc2ccccn12)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12796558 SAIZBBRMHNIYSB-UHFFFAOYSA-N 402.458 2.486 0 40 HEAB CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CC(=O)Nc2ccccc21)C(=O)O 12889661 UIRBMPIYOKMRML-YEWWUXTCSA-N 418.494 2.185 0 40 HEAB biogenic COc1cc(OC)cc(C(=O)NCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c1 12911499 MBBSKAKRTWDKAE-CYBMUJFWSA-N 400.431 2.082 0 40 HEAB C[C@@H](Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)NC[C@@H]1CCCO1 13013512 BVYMJMPLNLQNLJ-MFKMUULPSA-N 413.450 2.036 0 40 HEAB CCOC(=O)C1=C(CSCc2nc3sc(C)c(C)c3c(=O)[nH]2)NC(=O)N[C@@H]1C 14184154 MSQBACOCKIPLPI-SECBINFHSA-N 422.532 2.353 0 40 HEAB CCOC(=O)N1CCC(NS(=O)(=O)c2cc(Br)ccc2OC)CC1 16088752 FEWVMJYSOZMRIP-UHFFFAOYSA-N 421.313 2.357 0 40 HEAB CO[C@@H]1CCC[C@H](C(=O)N2CCC(c3nc4c(c(=O)[nH]3)CCN(C(C)C)C4)CC2)C1 19448453 SERCAHXESFRVQW-ZWKOTPCHSA-N 416.566 2.448 0 40 HEAB C[C@H](NC(=O)c1ccc(=O)n(CC(=O)N2CCCCC2)c1)c1nc2ccccc2[nH]1 19749228 GSTAXPRNIQSAHA-HNNXBMFYSA-N 407.474 2.228 0 40 HEAB CCN(CCC(=O)N1CCC[C@H]1c1ncc(C(N)=O)c(C)n1)c1cccc(OC)c1 19756038 FJBAOJLOCXWPEF-IBGZPJMESA-N 411.506 2.473 0 40 HEAB CC(=O)c1ccc(OC[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 20347365 VLAKLCBGDJUTIK-HXUWFJFHSA-N 412.486 2.175 0 40 HEAB aggregator COc1ccc(CCNC(=O)C2CCN(c3ccc4nnc(C)n4n3)CC2)cc1OC 20745701 KSESPVVONHXCAR-UHFFFAOYSA-N 424.505 2.025 0 40 HEAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1cccnc1-n1cccn1)C2=O 23171314 HFUNDVZAXFTLGB-LHSJRXKWSA-N 410.478 2.343 0 40 HEAB Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)N[C@H](CN(C)C)c1ccccc1 29953957 VVMZPQIAMIYVRN-HXUWFJFHSA-N 401.532 2.468 0 40 HEAB CCOc1ccc(CN2CCN(C(=O)[C@H]3CCCN(c4ncccn4)C3)CC2)cc1 32795875 SUUWGOHAOQQUJD-FQEVSTJZSA-N 409.534 2.436 0 40 HEAB CCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1 32925214 QNYXCQMTEGPLFS-UHFFFAOYSA-N 418.519 2.445 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCN4CCCC[C@@H]34)CC2)cc1 32931761 QHLWJFWZGGGMRU-PMACEKPBSA-N 405.564 2.139 0 40 HEAB Cc1ccccc1OCCN1C(=O)N[C@@](C)(c2ccc(S(C)(=O)=O)cc2)C1=O 42181110 HWJBSRCUSKTJLH-FQEVSTJZSA-N 402.472 2.245 0 40 HEAB Cc1ccc(NC(=O)C2CCN(C(=O)Cc3n[nH]c(=O)c4ccccc34)CC2)nc1 46808282 ZWHDJYQYJVFMGD-UHFFFAOYSA-N 405.458 2.046 0 40 HEAB Cc1cc(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)no1 57426719 MCJAZDARDMTYSN-UHFFFAOYSA-N 414.418 2.347 0 40 HEAB CC(=O)N1CCc2cc(S(=O)(=O)N(CCN(C)C)Cc3ccc(C)o3)ccc21 59747288 RWJRJGOJXAOTKR-UHFFFAOYSA-N 405.520 2.250 0 40 HEAB COCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCCC2)n1 67256889 LZDLAVDQTZUQAC-UHFFFAOYSA-N 406.870 2.291 0 40 HEAB NC(=O)C1CCN(C(=O)[C@@H]2[C@H]3CC[C@@]4(CC(=O)c5cc(Cl)ccc5O4)[C@H]32)CC1 72334234 OJKJRCDGIWWPDW-RAXVHSSMSA-N 402.878 2.424 0 40 HEAB CCCCOCC(=O)NC[C@@H](NC(=O)COCCCC)c1ccc2c(c1)OCCO2 95456320 XTYUDTMDBBPZQC-GOSISDBHSA-N 422.522 2.365 0 40 HEAB C[C@@H]1CN(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C(C)(C)C)cc3)C2=O)C[C@@H](C)O1 108825687 SRZZXDUGERGZOP-HLFMIMNKSA-N 401.507 2.387 0 40 HEAB Cc1nnc(NC(=O)CSC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)s1 113481200 XVLHDWSWMIOVDE-RYUDHWBXSA-N 421.573 2.084 0 40 HEAB COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc3c(c2)OCCO3)cc1Cl 224963091 PGVPJCCUINNIDX-UHFFFAOYSA-N 413.835 2.400 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCCCOC(C)C)cc1Cl 408600423 AZTMTQWNPKVIAB-CYBMUJFWSA-N 406.932 2.337 0 40 HEAB CCc1ccc(NC(=O)COc2ccc([C@H]3CC(=O)N=C4N=CNN43)cc2OC)cc1 409377008 DYFSCPINKGSGEE-QGZVFWFLSA-N 421.457 2.451 0 40 HEAB CCc1nnc(CNC(=O)CC2(CC(=O)NCc3nnc(CC)o3)CCCCC2)o1 503686196 HQWXDSXZAWBALD-UHFFFAOYSA-N 418.498 2.241 0 40 HEAB Cc1ccc(C(C)(C)NC(=O)[C@H]2CN(Cc3nc(O)c4ccccc4n3)CCO2)cn1 544822760 WODJWALKYZEEGI-LJQANCHMSA-N 421.501 2.291 0 40 HEAB O=C(NC[C@](O)(c1ccsc1)c1ccco1)C(=O)Nc1ccc2c(c1)OCCO2 585147580 SJSPFPFHHRYPPY-FQEVSTJZSA-N 414.439 2.103 0 40 HEAB C[C@]1(O)CCN(CC(=O)N2CC(=O)Nc3ccccc32)C[C@@H]1Oc1cccc(F)c1 585263535 IOHGVCKCZZOODY-UGKGYDQZSA-N 413.449 2.015 0 40 HEAB COc1ccc(-c2nn3c([C@H]4CCCN(S(C)(=O)=O)C4)nnc3s2)cc1OC 1505838446 MFISVLOHSHILFZ-LBPRGKRZSA-N 423.520 2.009 0 40 HEAB Cc1nc2c(c(N3C[C@H]4CN(c5ncc(Br)cn5)C[C@H]4C3)n1)CCC2 2086968321 IQJCIDCJAZBAOB-BETUJISGSA-N 401.312 2.399 0 40 HEAB FC(F)(F)c1nnc2ccc(N3CCC(Oc4ccn5nccc5n4)CC3)nn12 2298235001 XAFDMQQXFXPGRO-UHFFFAOYSA-N 404.356 2.234 0 40 HEAB Cc1ccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1 805046 RRMYRDWSMRRLED-UHFFFAOYSA-N 403.504 2.094 0 40 HEAB CC1CCN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)CC1 3373359 WUYBUPFSRRTOOZ-UHFFFAOYSA-N 410.426 2.491 0 40 HEAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)C(=O)NC(N)=O 3420343 BFYWDYXQADRTGM-GXFFZTMASA-N 409.899 2.453 0 40 HEAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)N(C)C)c1 3511270 ALAFQNVATWAGAI-CYBMUJFWSA-N 406.460 2.130 0 40 HEAB O=C(OCn1nnc2ccccc2c1=O)c1ccccc1I 3519800 QGTJNFKHWKAJAV-UHFFFAOYSA-N 407.167 2.211 0 40 HEAB Cc1cc(NC(=O)[C@@H]2CCC(=O)N2[C@H]2OC(=O)c3ccccc32)n(-c2ccccn2)n1 3999811 NWYOMGPTTCCERB-KKSFZXQISA-N 417.425 2.374 0 40 HEAB biogenic COc1cc(NC(=O)CN2C(=O)[C@H]3CCCN3C(=O)c3ccccc32)cc(OC)c1 4984859 UIOSBDFYGDUMOB-LJQANCHMSA-N 409.442 2.294 0 40 HEAB CCCCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 5837053 WCFWXSFRNFDPKW-UHFFFAOYSA-N 418.899 2.033 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4c(c3)OCO4)C2)cc1 6230498 GSTREYKZIZLUKZ-AWEZNQCLSA-N 418.471 2.463 0 40 HEAB COc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2cc(C)ccc2OC)c1N 6999800 YTWCLCGODQOJBJ-UHFFFAOYSA-N 410.434 2.077 0 40 HEAB O=S1(=O)CC[C@@H](N(Cc2ccco2)S(=O)(=O)c2ccc(Cl)cc2F)C1 7248014 YWJYMLHMYFXQLU-GFCCVEGCSA-N 407.872 2.450 0 40 HEAB O=C(NCCCn1cnc2ccccc21)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 8136442 LEBNPUVYXVMJLP-MRXNPFEDSA-N 420.469 2.367 0 40 HEAB Cn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1nccs1 8442198 HBUYSHFWEMAGOW-UHFFFAOYSA-N 408.534 2.036 0 40 HEAB CSCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(C)cc1 9337106 QHDRIUZCXMPOIB-QGZVFWFLSA-N 417.556 2.472 0 40 HEAB C[C@@H]1Cc2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2N1S(C)(=O)=O 10324458 IGTBJHQMZHXFPY-OAHLLOKOSA-N 417.506 2.499 0 40 HEAB O=C(NCCOc1ccc2nnc(-c3cccc(F)c3)n2n1)c1ccc2c(c1)OCO2 11693868 IKUIKGBCVBCVAC-UHFFFAOYSA-N 421.388 2.468 0 40 HEAB CCn1ncc(C(=O)N2CCC3(CC2)C[C@@]2(CO3)NC(=O)c3ccccc3N2)c1C 12085473 IDUDXPLWGKDFJQ-QFIPXVFZSA-N 409.490 2.158 0 40 HEAB CCOc1cc(N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)nc(C)n1 12223662 DCHQOADIHGFGQX-UHFFFAOYSA-N 416.478 2.172 0 40 HEAB COc1cc([C@@H]2NC(=O)NC3=C2C(=O)N(CCc2ccccc2)C3)cc(OC)c1OC 12346617 KHNDMDDGTCHKRY-FQEVSTJZSA-N 423.469 2.405 0 40 HEAB COc1ccc(CCNC(=O)COC(=O)C[C@H]2Sc3ccccc3NC2=O)cc1 12425599 WDJSDZVKZREHOR-GOSISDBHSA-N 414.483 2.400 0 40 HEAB O=S(=O)(NCc1ccc(N2CCOCC2)nc1)c1ccc(Br)cc1 12947171 FCHHQCBRXJBNMB-UHFFFAOYSA-N 412.309 2.159 0 40 HEAB O=C1SCCN1CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 14159233 PLCPQTHABDMKNC-UHFFFAOYSA-N 405.911 2.134 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)cc1 14264513 JFOWLGGWUAMNIU-UHFFFAOYSA-N 404.879 2.350 0 40 HEAB CCN1C[C@H](CN(C)CC(=O)Nc2ccc(S(C)(=O)=O)cc2)Oc2ccccc21 14704989 PHRLBYSWSKXIAY-KRWDZBQOSA-N 417.531 2.248 0 40 HEAB COc1ccc(-c2noc(C(=O)NCCNC(=O)c3ccc(F)cc3)n2)cc1OC 15082007 KHYMOPZPVDNWBO-UHFFFAOYSA-N 414.393 2.053 0 40 HEAB CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C)c3ccc4c(c3)OCCO4)ccc21 15327342 OUOZLJLFRLWYGD-CYBMUJFWSA-N 402.472 2.406 0 40 HEAB Cc1cnc(C(=O)N2CCC(c3cc(N(C)C)nc(-c4cnccn4)n3)CC2)cn1 19238837 IXDBRVJWISRWFV-UHFFFAOYSA-N 404.478 2.118 0 40 HEAB C[C@H]1CCCCN1C(=O)CN1C(=O)N2CCN=C2c2cnn(-c3ccc(F)cc3)c21 19496297 ZKVYXTSGNIXNLU-AWEZNQCLSA-N 410.453 2.415 0 40 HEAB Cc1nn(CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c(C)c1C 19557296 GVUVYLZXUCMZRL-UHFFFAOYSA-N 402.520 2.086 0 40 HEAB Cc1nc([C@H]2CCCN(C(=O)CO)C2)nc2c1CCC(=O)N2CC1CCCCC1 19741584 YBUDXJKSHIAEPB-KRWDZBQOSA-N 400.523 2.343 0 40 HEAB COc1nn(C)cc1C(=O)Nc1nnc(SCC(=O)Nc2ccccc2F)s1 21011174 UKOHWHOMGRFJSC-UHFFFAOYSA-N 422.467 2.402 0 40 HEAB COCCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2ncccc2c1=O 31616127 QBJLIJQVQGRWJQ-UHFFFAOYSA-N 418.906 2.500 0 40 HEAB NC(=O)[C@@H]1CCCN1[C@@H](C(=O)O)c1c[nH]c2ccc(NC(=O)c3ccccc3)cc12 31814868 RXNVMHGNFOPSAE-RBUKOAKNSA-N 406.442 2.496 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)cc1 32771384 SOXBYYBYZTYASL-UHFFFAOYSA-N 415.515 2.490 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)CCC2 34857600 KZBKDYVAVJPIBM-UHFFFAOYSA-N 417.506 2.259 0 40 HEAB COC(=O)c1ccc(COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)o1 39542788 ITNOSSVNHRFPSR-UHFFFAOYSA-N 401.824 2.084 0 40 HEAB Cc1cc(C)n(CCCNC(=O)CN2C(=O)c3ccccc3N3C(=O)CC[C@]23C)n1 40073602 YOBFALIIVBRKSI-JOCHJYFZSA-N 409.490 2.005 0 40 HEAB CCc1nc2ccccc2c(=O)n1CC(=O)N1CCN(c2ccccc2OC)CC1 40478647 RBDCZEWDZYZMLC-UHFFFAOYSA-N 406.486 2.316 0 40 HEAB COCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(F)cc(F)c2)c1=O 44841199 YDZDSIPVLBPVQE-UHFFFAOYSA-N 403.385 2.117 0 40 HEAB CCCN(C)c1nccn2c(=O)n(CC(=O)Nc3ccc(Br)cc3)nc12 49400380 OWQJZZWNXHJPPI-UHFFFAOYSA-N 419.283 2.138 0 40 HEAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(Cc2noc(C3CC3)n2)CC1 53602704 NFPVNIBOROCCKQ-UHFFFAOYSA-N 416.425 2.472 0 40 HEAB CCn1c(=O)c(C(=O)CN(C)Cc2ccccc2C)c(N)n(Cc2ccccc2)c1=O 58149237 QHTUIEFTKSHMBO-UHFFFAOYSA-N 420.513 2.284 0 40 HEAB CC1=C[C@@H](CNC(=O)Cn2cnnn2)[C@H](C(C)C)C[C@H]1Cc1nc2ccncc2[nH]1 72320839 WKNIWGSOWNKKQA-ULQDDVLXSA-N 408.510 2.158 0 40 HEAB biogenic,in-vitro CNc1nc([C@@H]2CCCN2S(=O)(=O)c2ccccc2Cl)nc2c1CNCC2 72372368 BJGMHTWUZPMSKM-HNNXBMFYSA-N 407.927 2.343 0 40 HEAB Cc1nn(C)c(C)c1S(=O)(=O)NCC1CCN(C(=O)c2ccccc2F)CC1 96025899 ASRFAKCYTLFUEQ-UHFFFAOYSA-N 408.499 2.007 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CC[C@H](Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O 103466513 JVACKGHJWHDABG-BSXFFOKHSA-N 415.490 2.112 0 40 HEAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 108053786 QKWYAEFSCNMDPP-UHFFFAOYSA-N 422.503 2.418 0 40 HEAB COc1ccc(OC[C@@H](C)NC(=O)CN(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 222968651 QVKMGPMJSYLAGP-QGZVFWFLSA-N 420.531 2.349 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)N[C@@H](C)c2cc(OC)ccc2OC)ccc1OC 225231633 GJSKXJGVWFPRIU-LBPRGKRZSA-N 408.476 2.112 0 40 HEAB Cc1cc(-c2ccccc2C(=O)O)nc([C@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 257235601 GYNYQLPKPHJTPY-AWEZNQCLSA-N 404.492 2.136 0 40 HEAB O=C(COc1cccc(F)c1)N1CCC2(CC1)C[C@@H](O)[C@H](c1ccccc1)NC2=O 257239495 HPMYSWZMACOARV-CTNGQTDRSA-N 412.461 2.435 0 40 HEAB CC(C)NC(=O)C1=NO[C@@]2(C1)CN(C(=O)C1CCC1)CC[C@H]2NCc1ccccc1 306132120 KZEKREXTPHJBTB-OFNKIYASSA-N 412.534 2.217 0 40 HEAB Cc1ccc(C(=O)N2CCC3(CC2)CN(C)S(=O)(=O)c2cccnc2O3)s1 306132245 LCXVTHZFARUSCY-UHFFFAOYSA-N 407.517 2.139 0 40 HEAB O=C(c1cc2n(n1)CCCO2)N1CC[C@@H](c2ccccc2Cl)S(=O)(=O)CC1 575414528 AGKTZFGGZODDQL-INIZCTEOSA-N 409.895 2.321 0 40 HEAB COCCn1cnc2cc(C(=O)N(C)[C@@H]3CCC[C@@H](n4ccnc4C)[C@@H]3O)ccc21 2037880256 ZOPJYKGGLIEVDK-NJDAHSKKSA-N 411.506 2.414 0 40 HEAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](Cc3ccccc3)N1C(SCC(N)=O)=N2 1399033 JWHOTLIOQSNCTG-OAHLLOKOSA-N 424.482 2.124 0 40 HEAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2N)cc1 2383402 ACKFHJXBTAZZCB-UHFFFAOYSA-N 400.439 2.487 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1 2651740 YXJXKYDDRMDXHN-UHFFFAOYSA-N 412.467 2.248 0 40 HEAB O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1ccc2c(c1)OCCO2 2658987 LLZUIRWFQFOUMX-AWEZNQCLSA-N 416.455 2.306 0 40 HEAB CC[C@H](C)C(=O)O[C@H]1CC=CC2=C[C@@H](O)[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 4134475 HIZIJHNJVQOXLO-YMUQFYNDSA-N 424.534 2.440 0 40 HEAB in-vitro CCOc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(F)cc4)c3n2)c1O 4338252 KONKILRRVNXDIE-UHFFFAOYSA-N 409.377 2.118 0 40 HEAB Cc1nnc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccc(Cl)cc2)s1 4748541 PXFZELVZWXVWBE-UHFFFAOYSA-N 408.896 2.359 0 40 HEAB CCCCn1c(N)c(N(CC)C(=O)COc2ccc(Cl)c(C)c2)c(=O)[nH]c1=O 5634198 DISPKANATFQWET-UHFFFAOYSA-N 408.886 2.313 0 40 HEAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)cc1 6307055 CHAGVINBGUWFGG-UHFFFAOYSA-N 405.476 2.349 0 40 HEAB CC(C)[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N21)C(=O)N1CCCCC1 6659748 LZAVWBFZXKMZCI-FIKGOQFSSA-N 401.532 2.410 0 40 HEAB CCOCCCNC(=O)NC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O 7737250 GTKQKUKUKWDMBP-UHFFFAOYSA-N 414.487 2.377 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NC[C@@H]2CCCO2)cc1Cl 7881273 TUOHDEPWYLVCTG-ZDUSSCGKSA-N 404.916 2.045 0 40 HEAB Cc1ccc2nc(C)c(CN3CCN(C(=O)c4cnn(-c5ccccc5)n4)CC3)n2c1 7984792 KAJBOLGMFOJBRE-UHFFFAOYSA-N 415.501 2.490 0 40 HEAB COc1cc(NC(=O)Cn2ccn(-c3cc(C)cc(C)c3)c(=O)c2=O)cc(OC)c1 8588312 IGYBGQCNNDUIHD-UHFFFAOYSA-N 409.442 2.272 0 40 HEAB O=C(NCC1(c2ccccc2)CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 8749488 CTFPKVXMQCNUOB-UHFFFAOYSA-N 400.500 2.169 0 40 HEAB O=C(NC[C@@H](c1ccsc1)N1CCCC1)C(=O)Nc1ccc2c(c1)OCCO2 8864232 XGXVAJJFYBUXKB-INIZCTEOSA-N 401.488 2.411 0 40 HEAB CCn1ncc(S(=O)(=O)N2CCC[C@@H](Cn3nnc(-c4cccs4)n3)C2)c1C 12085360 INFUASHZTBCQIZ-CQSZACIVSA-N 421.552 2.027 0 40 HEAB Cc1nccn1C[C@@H](C)C(=O)N1CCC2(CC1)C[C@@]1(CO2)NC(=O)c2ccccc2N1 12085510 NUVXVZKHZHQWAS-MWTRTKDXSA-N 423.517 2.161 0 40 HEAB CCCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C 12231470 DYGLNLSJHORTIN-UHFFFAOYSA-N 410.453 2.297 0 40 HEAB C[C@H](CNC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1ccccc1 12980309 MFQFGIWAJXDYDD-CQSZACIVSA-N 410.503 2.474 0 40 HEAB COc1ccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 13784902 QWZASYGGEXFFEY-OGIZJXODSA-N 413.470 2.477 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)O[C@H](C)C(=O)N2CCC(C)CC2)cc1C 14202236 HCKUIEIJRBCKLK-QGZVFWFLSA-N 410.536 2.162 0 40 HEAB CC(=O)Nc1ccc2cnn(CC3(O)CCN(C(=O)c4c(C)noc4C)CC3)c2c1 19579828 UPNXZQSRMFWQTE-UHFFFAOYSA-N 411.462 2.267 0 40 HEAB Cc1nn(C)cc1CN1CCO[C@H](c2c(C(=O)NCCO)sc3ccccc23)C1 19697675 JTLTXBBTATZJGK-KRWDZBQOSA-N 414.531 2.239 0 40 HEAB CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(I)c1O 22061339 CANPFCFJURGKAX-JTQLQIEISA-N 404.248 2.220 0 40 HEAB in-man Cc1ccc(Cc2nn3c(SCC(=O)Nc4nccs4)nnc3nc2O)cc1 22721040 ARUABAIVVSWHHP-UHFFFAOYSA-N 413.488 2.311 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)NC[C@@H](c1ccc(C)cc1)N1CCOCC1 23108005 YQSZTNKERJZMGV-SFHVURJKSA-N 408.495 2.495 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(CN3CCOCC3)cc2)cc1 23763313 SEZNZBHLOPORLI-UHFFFAOYSA-N 417.531 2.134 0 40 HEAB COc1ccc(NC(=O)c2nnc(CSc3n[nH]c(=O)n3C3CC3)s2)cc1 28189749 JOTYYCFFRCFASU-UHFFFAOYSA-N 404.477 2.311 0 40 HEAB COc1cc(C(=O)NC[C@H](O)c2ccc(Cl)cc2)cc(Cl)c1OCC(N)=O 32760862 WPLCQHGZFXTTIZ-AWEZNQCLSA-N 413.257 2.330 0 40 HEAB COc1ccc(CCNC(=O)[C@@H](C)OC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 32776001 KTLRJWAPEVXISC-OAHLLOKOSA-N 424.453 2.253 0 40 HEAB O=C1CCc2cc(S(=O)(=O)N3CSC[C@@H]3C(=O)Nc3ccccc3)ccc2N1 32778065 SVVOUQAVRUFLNX-QGZVFWFLSA-N 417.512 2.274 0 40 HEAB COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCCNC2)[C@@H]1c1cccc([N+](=O)[O-])c1 39633518 DKQAXNFZGYGGHH-QFBILLFUSA-N 415.446 2.298 0 40 HEAB COc1ccc(CN(C)C(=O)C2CCN(c3ccc4nncn4n3)CC2)cc1OC 40068042 ONEYNTHOKCODLM-UHFFFAOYSA-N 410.478 2.017 0 40 HEAB COc1ccc(CNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c(OC)c1OC 44900024 NWYYOGIRBUMIOJ-UHFFFAOYSA-N 420.487 2.318 0 40 HEAB CSc1cccc(NC(=O)Cn2cnc3nc(N4CCOCC4)sc3c2=O)c1 45970424 XTFVPNPWZVTQFW-UHFFFAOYSA-N 417.516 2.050 0 40 HEAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCO[C@@H](C(N)=O)C2)cc1 50857254 CAGIRDSRZZCSCV-HXUWFJFHSA-N 407.470 2.489 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCN(Cc3noc(C(C)(C)C)n3)CC2)cc1 51281602 BOBSKFGDFAAXIX-UHFFFAOYSA-N 408.524 2.272 0 40 HEAB COc1cc(NC(=O)Cn2ccn(-c3cc(F)ccc3C)c(=O)c2=O)cc(OC)c1 67320327 DGQCYRFNGSDYKJ-UHFFFAOYSA-N 413.405 2.103 0 40 HEAB COC[C@@H](O)CNC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 83897929 OAYPSERJYLVPKD-ZDUSSCGKSA-N 416.858 2.017 0 40 HEAB C[C@H](Sc1cnccn1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 84037436 FFNQAOMAQGZESS-JTQLQIEISA-N 400.913 2.500 0 40 HEAB CC(C)Cn1nc(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)c2ccccc2c1=O 95377547 YDBUTKCOFNJWDU-UHFFFAOYSA-N 422.441 2.119 0 40 HEAB O=C(c1ccc(N2CCCC2)nc1)N1CCC[C@@H](S(=O)(=O)NC2CCCC2)C1 96005286 VRHPTEQOPOXDEO-GOSISDBHSA-N 406.552 2.148 0 40 HEAB Cc1ccc(CN2CCCn3c(nc(CNC(=O)c4cnoc4C)cc3=O)C2)s1 96059669 NWXMOJOQNROFGL-UHFFFAOYSA-N 413.503 2.246 0 40 HEAB COc1ccccc1[C@H](C)NS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 222625159 NLDASSVAIDWYCT-ZDUSSCGKSA-N 418.471 2.397 0 40 HEAB CC1(C)CN(S(=O)(=O)c2ccccc2)C[C@@H]2CN(Cc3ccccn3)CCN21 253394201 ASMLYNFXPMVGSY-IBGZPJMESA-N 400.548 2.051 0 40 HEAB biogenic,in-vitro CCc1onc(C)c1-c1cccc([C@@H]2CN(C(=O)CCN3CCOCC3)CCO2)n1 257274145 NJTIGZUXXAVULU-FQEVSTJZSA-N 414.506 2.230 0 40 HEAB COc1cccc(Cc2cccc([C@H]3CN(C(=O)Cn4nc(C)nc4C)CCO3)n2)c1 257293396 QPHWDOAIRRJWHK-JOCHJYFZSA-N 421.501 2.489 0 40 HEAB Cc1ccc(CNS(=O)(=O)c2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2)cc1 408592964 LFEFDMUMEMAEGO-KRWDZBQOSA-N 418.515 2.100 0 40 HEAB Cc1c(Cl)cccc1NC(=O)COC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408661877 OTCAVWHINHRGCM-YDOWWZDFSA-N 404.850 2.161 0 40 HEAB COc1ccc(CNC(=O)c2ccccc2NC(=O)C(=O)NCc2cccnc2)cc1 408709654 DLAKCXJDSVADIM-UHFFFAOYSA-N 418.453 2.275 0 40 HEAB C[C@H]1CN(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)CC(C)(C)C1 541514215 ZCPLRDDFODVKMI-QGZVFWFLSA-N 423.579 2.426 0 40 HEAB Nc1ncnc2c1ncn2CCC(=O)N(Cc1ccccc1)C[C@H](O)c1ccco1 1587459084 PBVJKOCZQOSRHV-INIZCTEOSA-N 406.446 2.154 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1C[C@@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@@H]2C1 1888864454 WNGBVLRTRNMADI-BETUJISGSA-N 416.425 2.462 0 40 HEAB CC(C)(C)c1ccc(N2C[C@@H]3CN(S(=O)(=O)CCC(F)(F)F)C[C@H]3C2)nn1 1888873028 AZRDHOKFYZAELI-CHWSQXEVSA-N 406.474 2.424 0 40 HEAB O=S(=O)(c1ccc(F)cc1)N1CC[C@@H](COc2ccc3nnc(C4CC4)n3n2)C1 1888922170 OQXSYXWROQAWFJ-CYBMUJFWSA-N 417.466 2.230 0 40 HEAB COC(=O)COc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1Cl 810059 BQHNITLVNUKVNV-UHFFFAOYSA-N 413.835 2.099 0 40 HEAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCC(F)(F)F 3437968 WQYARIWYYHOWJU-UHFFFAOYSA-N 422.425 2.087 0 40 HEAB COc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC 3474032 UEMHGIZTDAQLFK-UHFFFAOYSA-N 400.431 2.336 0 40 HEAB Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1F 3498049 VYIRWBQOLFZERE-UHFFFAOYSA-N 400.815 2.230 0 40 HEAB Cc1ccccc1-n1ncc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)cnc21 4479033 UBIQPQNQKIFNBI-UHFFFAOYSA-N 417.425 2.301 0 40 HEAB Cc1ccccc1Cn1c(=O)c2c(nc3n2CCN3Cc2ccccc2)n(C)c1=O 6749040 DBFDLKHERNBSAN-UHFFFAOYSA-N 401.470 2.274 0 40 HEAB COc1cc(CC(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC 7405992 VSOSLKWNLRDAHC-OAHLLOKOSA-N 423.487 2.064 0 40 HEAB O=C(Cc1ccccc1)NCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 7813335 JAHVQNKEWRYPFR-UHFFFAOYSA-N 415.515 2.159 0 40 HEAB O=C1/C(=C/N[C@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1ccccc1F 8519947 PFUIUWBZIUWIML-XDUBLRSXSA-N 400.431 2.130 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NC[C@H]2CC(=O)N(c3ccc(C)cc3)C2)c1 9037038 QGFLDIKCXDZILY-OAHLLOKOSA-N 404.488 2.344 0 40 HEAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)OCC(=O)NC(N)=O)[C@H]2c2cccs2)cc1 9603166 YHMXNVAQOJRWIT-KDOFPFPSSA-N 415.471 2.279 0 40 HEAB CCNS(=O)(=O)c1ccc(C(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1 10783299 QIFDJFAXATYELG-UHFFFAOYSA-N 415.515 2.019 0 40 HEAB CS(=O)(=O)c1cnc(N2CCCC2)nc1C1CCN(C(=O)c2ccco2)CC1 12133190 MRLNVMJYAAKPMW-UHFFFAOYSA-N 404.492 2.093 0 40 HEAB CCCC(CCC)C(=O)NCCCS(=O)(=O)N1CCN(c2ccccn2)CC1 12163073 GUISYDBASCPHAJ-UHFFFAOYSA-N 410.584 2.256 0 40 HEAB COc1cccc(CNC(=O)Cn2nc3c4ccccc4nc(C4CC4)n3c2=O)c1 12184434 HTHNDFIIRGGDLQ-UHFFFAOYSA-N 403.442 2.247 0 40 HEAB CC(=O)N1Cc2ccccc2O[C@]2(CCCN(C(=O)CCn3nc(C)nc3C)C2)C1 12365350 UPODPKWMLGOGII-QFIPXVFZSA-N 411.506 2.087 0 40 HEAB CCOc1ccccc1N(CC(=O)NCCCN1CCC(C)CC1)S(C)(=O)=O 13670241 YNJPVDCHONATLY-UHFFFAOYSA-N 411.568 2.090 0 40 HEAB CCCC(=O)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(Cc2ccccc2OC)C3)C1 19501115 OZZGNFGAQGGIPO-KRWDZBQOSA-N 410.518 2.453 0 40 HEAB Cc1nc([C@@H]2CCCCN2CC(=O)N(C)C)nc2c1CCC(=O)N2Cc1ccccn1 19740927 REGHURGIKQLJAK-IBGZPJMESA-N 422.533 2.275 0 40 HEAB CN(C)c1cc(CN(C)S(=O)(=O)CCCc2ccccc2)nc([C@H]2CCCN2)n1 19760132 CXHNGVZUZCZJNN-LJQANCHMSA-N 417.579 2.362 0 40 HEAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2sccc2C(N)=O)C1=O 21741104 AYPFARCHGAECJJ-GOSISDBHSA-N 420.878 2.296 0 40 HEAB COc1ccc(OC)c(N(CC(=O)NCCCc2ccc(F)cc2)S(C)(=O)=O)c1 22333818 AMMMMYRSTXBCLA-UHFFFAOYSA-N 424.494 2.358 0 40 HEAB COc1ccccc1CCCNC(=O)CN(c1ccccc1OC)S(C)(=O)=O 22362582 ROBZMRUMELXMJU-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2cnn(Cc3ccccc3)c2)cc1 23325191 ZXCGFSNTQCWSON-UHFFFAOYSA-N 419.485 2.454 0 40 HEAB NS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 25050981 VWWHXBAIUQBKBC-KRWDZBQOSA-N 402.472 2.473 0 40 HEAB CN(C)C(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 27224162 XFAIMJFWHZYUGA-UHFFFAOYSA-N 415.515 2.428 0 40 HEAB COc1ccccc1CN(C)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C 27532818 ONLKZVXEBFNVBJ-UHFFFAOYSA-N 418.515 2.297 0 40 HEAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(C(C)C)c(=O)c3sccc32)c1 32105956 ORGIHNLXCCECMD-UHFFFAOYSA-N 403.460 2.462 0 40 HEAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)/C=C/c2cnn(C)c2)CC1 32754709 ACKQUHRMQLVRPE-UCFODXPJSA-N 402.882 2.145 0 40 HEAB Cc1ccc2occ([C@@H]3CC(=O)Nc4c3c(C)nn4-c3ccc(=O)[nH]n3)c(=O)c2c1 36365704 NNMJUXVQXSZTOB-LBPRGKRZSA-N 403.398 2.153 0 40 HEAB Cc1cc(NC(=O)Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)no1 57490346 HQOIJAWZABRWBM-UHFFFAOYSA-N 400.391 2.288 0 40 HEAB O=C(C[C@@H]1C(=O)OC[C@H]2CCCCN21)Nc1ccc(I)cc1 58160525 IGNIAFHNLCEPTI-ZIAGYGMSSA-N 414.243 2.400 0 40 HEAB Cc1ccc(CN2C[C@H](C(=O)N3CCN(Cc4c(C)noc4C)CC3)CC2=O)cc1 58763391 YTEBXSVAZZTMQJ-HXUWFJFHSA-N 410.518 2.293 0 40 HEAB CCNC(=O)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccccc2OC)cc1 67896710 TUSWFAYEUYILCG-WIYYLYMNSA-N 413.474 2.298 0 40 HEAB biogenic,in-vitro CCCN(CCN(C)C)C(=O)C1CCN(C(=O)c2cc(OC)cc(OC)c2)CC1 78757346 CKBBSFMUKVMLEZ-UHFFFAOYSA-N 405.539 2.356 0 40 HEAB Cc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1-n1cnnn1 79482493 LTMVSWVJZNCQKZ-UHFFFAOYSA-N 417.395 2.347 0 40 HEAB COc1ccc(CN2C(=O)[C@@H]3C[C@@H](CN3C(=O)CCC(=O)O)Oc3ccccc32)cc1 96111705 INBFWRQYLABEHQ-HKUYNNGSSA-N 424.453 2.455 0 40 HEAB biogenic,in-vitro CCc1ccc(S(=O)(=O)N2CCC3(CC[C@@H](C(=O)NCC4CC4)O3)CC2)cc1 96260896 CJXRHZJSUGGACN-IBGZPJMESA-N 406.548 2.478 0 40 HEAB C[S@](=O)(=NC(=S)NC(=O)c1ccc2c(c1)no[n+]2[O-])c1ccc(Cl)cc1 100016463 SFGVTWLOQMTAMI-AREMUKBSSA-N 410.864 2.286 0 40 HEAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H](C(C)=O)N2N=Cc4ccccc4[C@H]32)cc1 101592372 QDCIHBJRANKPES-XSDIEEQYSA-N 417.421 2.080 0 40 HEAB C[C@@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)N1CCCc2ccccc21 102127958 QBWMEMBTSIYRLZ-NXHRZFHOSA-N 412.486 2.463 0 40 HEAB CCc1cccc(CC)c1NC(=O)COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 165685363 NMWJMAUTELIPCE-FVCZOJIISA-N 412.486 2.324 0 40 HEAB C[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C 195530435 SSHTUNBPVFPNPK-YRORDHRNSA-N 416.927 2.474 0 40 HEAB COCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1 222999933 PFOWIQLBWCRVDR-QGZVFWFLSA-N 400.475 2.254 0 40 HEAB COC[C@@H](C)NC(=O)c1cnc(SC)nc1N(C)S(=O)(=O)c1ccc(C)cc1 223401597 WQHLHFJJQCSEBJ-CYBMUJFWSA-N 424.548 2.097 0 40 HEAB COc1cc(C)c(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)cc1OC 409217520 PQYAZBCRPUIMJR-KDVQLTRESA-N 420.487 2.344 0 40 HEAB COc1cccc(-n2nc(C)c([C@@H]3COCCN3C(=O)c3cccc(=O)n3C)c2C)c1 501169445 UGEZLMAKMWXSPL-FQEVSTJZSA-N 422.485 2.410 0 40 HEAB CN(C(=O)[C@@H]1CCc2ccccc2O1)C1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1 1565523548 QHNIZXAIMHWJJS-SFHVURJKSA-N 420.517 2.463 0 40 HEAB Cc1ccc(OCC2CCN(C(=O)C[C@H]3CSc4ncc(C)c(=O)n43)CC2)nn1 1775969515 WPSYOFDMXQYHGT-INIZCTEOSA-N 415.519 2.005 0 40 HEAB O=C(c1cccnc1N1CC[C@H]2C[C@@H](CN3CCCOCC3)O[C@H]2C1)N1CCCC1 2056225486 OGQCXCAXKUPOQB-ZJOUEHCJSA-N 414.550 2.024 0 40 HEAB Ic1ccccc1Nc1nc2nonc2nc1N1CCOCC1 1101568 AULBERMRMCFGSR-UHFFFAOYSA-N 424.202 2.198 0 40 HEAB COc1ccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)cc1 1910833 IKVMRFMZDQWDTA-LJQANCHMSA-N 410.426 2.498 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc(OC(F)F)cc2)cc1 3244125 VDNHFNBBSXGAJI-UHFFFAOYSA-N 413.398 2.301 0 40 HEAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1c(C)noc1C)n2CCC 3448742 ITPCKJLTMSZYFI-UHFFFAOYSA-N 403.439 2.058 0 40 HEAB CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@@H](C(=O)O)C[C@H]2CCC[C@H]21 3831408 HDACQVRGBOVJII-ABHMUUKNSA-N 416.518 2.383 0 40 HEAB in-vitro O=C(CCC(=O)N(CC(=O)NC1CCCCC1)C[C@@H]1CCCO1)Nc1nccs1 4848324 KDWURGQSJQYWKQ-INIZCTEOSA-N 422.551 2.318 0 40 HEAB COc1ccc(N2C[C@@H](NS(=O)(=O)c3cc(F)ccc3F)CC2=O)cc1OC 5222329 WWIVUFWNQCMJES-LBPRGKRZSA-N 412.414 2.066 0 40 HEAB O=C(c1cn2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 5267134 RJINNNCREXXBBN-UHFFFAOYSA-N 404.879 2.134 0 40 HEAB O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 6994878 SFPFHUSOAVNTER-UHFFFAOYSA-N 414.462 2.158 0 40 HEAB O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)C(F)F)cc1 7407934 RYAKDDZTHNSPOO-UHFFFAOYSA-N 408.382 2.308 0 40 HEAB Cc1nnc(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)n1C1CC1 7617879 ZFXRADWAIVESES-MRXNPFEDSA-N 406.533 2.234 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)OCC(=O)Nc2ccc(F)cc2F)cc1 7784177 CQQOLJOKPLXVCA-GFCCVEGCSA-N 412.414 2.122 0 40 HEAB CCS(=O)(=O)c1ccccc1C(=O)OCc1nc(N)nc(Nc2ccccc2)n1 8401291 NTYYNVUTLVUCFO-UHFFFAOYSA-N 413.459 2.348 0 40 HEAB Cn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(S(C)(=O)=O)ccc21 9444897 AUZBKALSUZPLAD-VXPUYCOJSA-N 414.464 2.491 0 40 HEAB CC1=NN(C)c2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2[C@@H]1C 10368868 CDEWDPRORYJPSJ-SNVBAGLBSA-N 404.833 2.124 0 40 HEAB NS(=O)(=O)c1ccccc1NC(=O)NC1(C(F)(F)F)Oc2ccccc2O1 10434317 YOXYVJABHRDJNJ-UHFFFAOYSA-N 403.338 2.143 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccc(N2CCOCC2)nc1 10718693 ZPCBLMLZUZUDBZ-UTKZUKDTSA-N 410.518 2.379 0 40 HEAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)NCCc1nnc2ccccn12 11915170 QCIBZSPOKNFTEY-UHFFFAOYSA-N 422.514 2.129 0 40 HEAB CN1CCN(c2ncc(-c3ccncc3)c([C@@H]3CCCN(C(=O)C4CC4)C3)n2)CC1 12120173 VKFMHWMVVXQPSQ-LJQANCHMSA-N 406.534 2.406 0 40 HEAB COc1cc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)ccc1OCc1c(C)noc1C 12791966 VOZITMKVCZRLIY-OAHLLOKOSA-N 408.476 2.138 0 40 HEAB O=C(CCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)c1cccs1 12884182 BEGGLDDPHYJZHZ-SFHVURJKSA-N 414.483 2.222 0 40 HEAB CC(C)NS(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCCCC3)nc2)n(C)c1 12908264 SWWJIRNTICYYRM-UHFFFAOYSA-N 405.524 2.349 0 40 HEAB Cc1ccc(NC(=O)CNC(=O)N[C@H]2CCCC[C@@H]2C)cc1S(=O)(=O)N(C)C 12930215 VEISQAJGXHITSN-BBRMVZONSA-N 410.540 2.062 0 40 HEAB Cc1oc2cc3oc(=O)c(CC(=O)N[C@H]4CCS(=O)(=O)C4)c(C)c3cc2c1C 13628272 VKVWNTYOKBEXEL-ZDUSSCGKSA-N 403.456 2.310 0 40 HEAB O=C(C[C@@H]1N=C(N2CCN(c3ccccc3)CC2)NC1=O)Nc1ccc(Cl)cc1 13690611 MQCGVRJPCHEQMC-SFHVURJKSA-N 411.893 2.345 0 40 HEAB CC(=O)Nc1ccc2c(c1)nc(CCCNC(=O)[C@@H]1COc3ccccc3O1)n2C 13730393 QUSCOFITPDNCSO-FQEVSTJZSA-N 408.458 2.421 0 40 HEAB COc1ccc(CN(C)C(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)cc1 14397300 RFCQTYAFNPIZRM-UHFFFAOYSA-N 406.504 2.124 0 40 HEAB COc1ccc(CNC(=O)c2ccc(OC)c(S(=O)(=O)NC(C)C)c2)cc1OC 15700430 OOEVJIOSMOSNEE-UHFFFAOYSA-N 422.503 2.329 0 40 HEAB CCc1ccc(OCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1 16179613 LILXHNKDMXZFPX-UHFFFAOYSA-N 412.515 2.042 0 40 HEAB CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cc(OC)ccc1OC 16693511 MBZAZFKYPCGKIG-UHFFFAOYSA-N 408.476 2.362 0 40 HEAB C[C@H](C(=O)N1CCC2(CC1)NC(=O)c1ccccc1N2)n1ncc2ccccc2c1=O 19078161 TXVDOGXUSWXTAS-OAHLLOKOSA-N 417.469 2.132 0 40 HEAB COc1cc([C@@H](c2nnnn2C2CCCC2)N2CCN(C)CC2)cc(OC)c1OC 19367064 YRTYDLGZBIUHCB-IBGZPJMESA-N 416.526 2.151 0 40 HEAB COCCN1CNC2=N[C@@H](c3ccc(OC)cc3OC)n3c(nc4ccccc43)N2C1 19960341 YIGUPTXPDSTBHP-HXUWFJFHSA-N 422.489 2.243 0 40 HEAB COc1cccc(N(CC(=O)N[C@H](C)COc2ccc(C)cc2)S(C)(=O)=O)c1 22332302 ROFSKWRIDPJQFZ-MRXNPFEDSA-N 406.504 2.353 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(F)cc2)N2CCN(C)CC2)cc1F 22796329 CCAVINRKRHCHOC-HXUWFJFHSA-N 416.472 2.317 0 40 HEAB Cc1ccc(NC(=O)[C@H](C)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1F 22931398 NNQWAPGXPIXMLR-SFHVURJKSA-N 404.530 2.481 0 40 HEAB CCOC(=O)C1=C(COC(=O)Cc2c(C)nc3ccccc3c2C)NC(=O)N[C@H]1C 23078716 KCMUIGWDQBKZIV-AWEZNQCLSA-N 411.458 2.456 0 40 HEAB CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)CC1 23155457 KEXXUFWDUUDXHI-UHFFFAOYSA-N 407.898 2.493 0 40 HEAB C[C@H](c1nc(Cc2ccccc2)no1)N1CCN(CC(=O)NCC(F)(F)F)CC1 26628630 KRJDLPJLVUTFMZ-CQSZACIVSA-N 411.428 2.018 0 40 HEAB COC(=O)c1ccc(C)c(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 38851907 IWPSXBZBLRGNIS-GOSISDBHSA-N 418.471 2.256 0 40 HEAB CN(C)c1ccc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)CC[C@]23C)cn1 40072009 JXPBBOCLIULMJE-JOCHJYFZSA-N 407.474 2.475 0 40 HEAB CCCc1nnc2c(=O)n(CC(=O)NCc3cccc(OC)c3)c3ccccc3n12 57522737 DCHVDFWSRXYBEN-UHFFFAOYSA-N 405.458 2.322 0 40 HEAB O=C(c1ccco1)N1CCN(C(=O)c2n[nH]nc2Nc2ccc(Cl)cc2)CC1 67284363 PFYUOELSKPGVFD-UHFFFAOYSA-N 400.826 2.393 0 40 HEAB O=C(c1ccco1)N1CCN(C(=O)c2n[nH]nc2Nc2cccc(Cl)c2)CC1 67284719 WQZHOFUMUQAYDB-UHFFFAOYSA-N 400.826 2.393 0 40 HEAB Cc1nc(-c2ccc(Cl)cc2)n(CC(=O)NCc2ccco2)c(=O)c1CCO 67300463 JXUSAWHUGBDZTP-UHFFFAOYSA-N 401.850 2.316 0 40 HEAB COc1ccccc1N1CCN(C[C@H](CC(=O)NCc2ccccc2)C(=O)O)CC1 71284459 VWIZLZTYBOKAMA-IBGZPJMESA-N 411.502 2.225 0 40 HEAB Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)CN3CCOCC3)C2)n1 72346122 SGPDYPPBUFULNR-MRXNPFEDSA-N 415.925 2.417 0 40 HEAB CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)NC2CC(C)(C)CC(C)(C)C2)c1 95464372 ATSPDNPZAFGTNA-UHFFFAOYSA-N 423.579 2.388 0 40 HEAB O=C(NCC1CC1)[C@]12CCCN(Cc3ccccn3)C[C@H]1CN(c1ncccn1)C2 96056149 OVOJKVJXPMIZTI-CVDCTZTESA-N 406.534 2.116 0 40 HEAB CN1CC(=O)N(c2cccc(F)c2)C[C@]12CCN(C(=O)c1ccc3c(c1)OCO3)C2 96237929 QXSRVRGITRAWIA-JOCHJYFZSA-N 411.433 2.118 0 40 HEAB COc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(CN(Cc5ccco5)C(=O)[C@H]24)O3)cc(OC)c1 101435091 NVHODPDGIAIPHZ-IWQHBPENSA-N 410.426 2.218 0 40 HEAB C[C@H](OC(=O)[C@H](C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)N(C)Cc1ccccc1 108879531 SLXSVKLIWPQNCL-LAQRGFTBSA-N 400.475 2.140 0 40 HEAB CC(=O)Nc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2nnc(C)s2)cc1 139134683 MBTZUOPVCCTVRO-UHFFFAOYSA-N 419.463 2.096 0 40 HEAB NC[C@]1(C(=O)O)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1 242614845 PKBGMVABKUNIEG-INMHGKMJSA-N 410.289 2.419 0 40 HEAB Cc1ccc(C2(CN(CCN(C)C)[C@H]3CS(=O)(=O)C[C@H]3O)CCCCC2)cc1 248054826 XZXRQGSCOGNBPP-LEWJYISDSA-N 408.608 2.218 0 40 HEAB CN1CCN(C(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)CC1 263587528 HSNIDZZPOCZPDK-SFHVURJKSA-N 400.523 2.388 0 40 HEAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCC 408594599 UFLXIZRPBFJLKL-IZZDOVSWSA-N 413.224 2.224 0 40 HEAB COc1cc(F)c([C@@H](C)NC(=O)c2cnn3c2C[C@@H](CNC(C)=O)CC3)cc1OC 567078173 XYRKUBAIICCHBO-OCCSQVGLSA-N 418.469 2.229 0 40 HEAB COc1ccc(CCN(Cc2ccccc2)C(=O)c2cc(=O)n3[nH]cnc3n2)cc1 577029023 KNJUSXMWROLBOC-UHFFFAOYSA-N 403.442 2.311 0 40 HEAB CC(C)CN1CC2(CCN(C(=O)Cc3ccc(F)cn3)CC2)[C@]2(CCN(C)C2=O)C1 585091846 PYMKIMMRKMZKJW-HSZRJFAPSA-N 416.541 2.192 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCn3cc(C(=O)N4CC(F)(F)C4)nc3[C@H]2C)cc1 585096558 SPXDFKOWUANHBX-CYBMUJFWSA-N 410.446 2.048 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)N2Cc3ccccc3C3(CCN(C)CC3)C2)c(C)o1 1149508218 NVQYVEJQZQBXNI-UHFFFAOYSA-N 417.531 2.116 0 40 HEAB CC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccc(C[C@@H]3CC(=O)NC3=O)cc1)CC2 1651506586 UMXJTNPHNXRMLL-GOSISDBHSA-N 405.454 2.049 0 40 HEAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 800559 XZHPPAWONFYQLP-UHFFFAOYSA-N 404.488 2.175 0 40 HEAB CN(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 3209930 YCVBRTNSHFFKQZ-UHFFFAOYSA-N 402.516 2.299 0 40 HEAB Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)NC[C@H]3CCCO3)cc2C1=O 3308974 RJSLEKOEZHDWQR-MRXNPFEDSA-N 422.437 2.248 0 40 HEAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)N2CCCCC2)c2ccccc21 4272483 BDQPNZSWVKBHGS-UHFFFAOYSA-N 419.547 2.296 0 40 HEAB COc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(F)cc4)c3n2)c1OC 4338293 QHHPAUDQTBBQRI-UHFFFAOYSA-N 409.377 2.031 0 40 HEAB O[C@@H]([C@H](O)c1nc2cc(Cl)ccc2[nH]1)[C@H](O)[C@H](O)c1nc2cc(Cl)ccc2[nH]1 4878726 VRQXLMDQURXILG-FZKCQIBNSA-N 423.256 2.235 0 40 HEAB CNC(=O)NC(=O)[C@@H](C)Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 5362626 FEFCRKXDLZGSJN-CYBMUJFWSA-N 420.514 2.329 0 40 HEAB CCc1ccc(Nc2nnc(SCC(=O)NC(=O)CN3CCCC3=O)s2)cc1 6786305 SYVMAIGZDXLNBZ-UHFFFAOYSA-N 419.532 2.201 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)NCc3ccccc3F)n2N)c(OC)c1 7548938 UJZPOXIFVAOARX-UHFFFAOYSA-N 417.466 2.224 0 40 HEAB O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccncc3)n(C[C@@H]3CCCO3)c12 8778565 GCOSEPKEQQBYSX-KRWDZBQOSA-N 403.442 2.176 0 40 HEAB COc1ccc(NC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)cc1OC 12146274 NPPHHSHPYHOGID-KRWDZBQOSA-N 409.442 2.294 0 40 HEAB Cc1cc(C)n2c(CCCNS(=O)(=O)c3ccc(Br)cc3)nnc2n1 12321382 QBHXSDWJZYZCKH-UHFFFAOYSA-N 424.324 2.415 0 40 HEAB Cc1nc2nc(N)nn2c(C)c1CCC(=O)N1CCN(c2ccccc2Cl)CC1 12564191 OFINFXXSHZXSLI-UHFFFAOYSA-N 413.913 2.258 0 40 HEAB CCOc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 12647872 PBNNVLIVQDWVCZ-NRFANRHFSA-N 411.414 2.220 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(=O)[nH]c2ccccc12 12926410 BSPNLDABWKISRX-UHFFFAOYSA-N 401.444 2.039 0 40 HEAB O=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)NCc1ccc2c(c1)OCO2 14199470 APOZEJZVFUXSME-UHFFFAOYSA-N 416.377 2.029 0 40 HEAB COc1ccccc1C(=O)N1CCC2(CC1)NC(=O)N(CCOc1ccccc1)C2=O 16973032 XJZNDJSFYZVWNM-UHFFFAOYSA-N 423.469 2.301 0 40 HEAB CCS(=O)(=O)N1CCC[C@H](c2nc(O)c3c(n2)CCN(Cc2cccs2)C3)C1 19520312 FYWFIXMTHBBLIW-AWEZNQCLSA-N 422.576 2.331 0 40 HEAB COc1cccc(N2C[C@@H](NC(=O)c3noc(C)c3Cn3nc(C)cc3C)CC2=O)c1 19574331 QYIKGTLMQWXSDT-INIZCTEOSA-N 423.473 2.389 0 40 HEAB CCNC(=S)N(CCCN1CCOCC1)Cc1cc2ccc(C)cc2[nH]c1=O 19822639 DIIMNWPCMMKWNO-UHFFFAOYSA-N 402.564 2.255 0 40 HEAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cccc(O)c2)cc1OC 20722500 SVQIZNGESXJQGL-UHFFFAOYSA-N 407.426 2.418 0 40 HEAB COc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1Cl 20768526 GKSNBENMYPOIIK-UHFFFAOYSA-N 418.924 2.077 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccsc2)N2CCOCC2)c1 22767234 QJVJCUNVMYOXGY-MRXNPFEDSA-N 412.533 2.117 0 40 HEAB C[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCN(CC(=O)N(C)C)CC1 22934722 YMJMRJDHVANJHP-LBPRGKRZSA-N 420.863 2.392 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1C(=O)NC(C)C 26112281 OMDWDFFENRYSCY-UHFFFAOYSA-N 406.460 2.405 0 40 HEAB Cc1cc2nc(N3CCN(CC(=O)Nc4cc(C)on4)CC3)c3ccccc3n2n1 26699876 MFXVTWBVEZFLJW-UHFFFAOYSA-N 405.462 2.248 0 40 HEAB COc1ccc(CN([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2cccs2)cc1 28058369 KOLIZVXHXTXFNB-CQSZACIVSA-N 401.531 2.135 0 40 HEAB NC(=O)[C@@H]1CC(C(=O)NC[C@H](c2ccccc2)N2CCCC2)=NN1c1ccccc1 32772372 ONLRHEJXXVVRJQ-LEWJYISDSA-N 405.502 2.060 0 40 HEAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cn1nc(C)nc1C 32810334 QLRAENPNCMCNTR-UHFFFAOYSA-N 403.483 2.168 0 40 HEAB C[C@]1(c2ccc(NS(=O)(=O)c3ccccc3Br)cc2)NC(=O)NC1=O 32818935 YGWCVASCMSAPSF-MRXNPFEDSA-N 424.276 2.305 0 40 HEAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)C1=O 33656027 WUCUMLHQWDPQTC-CXUHLZMHSA-N 414.389 2.479 0 40 HEAB C[C@@H](CCc1ccccc1)NC(=O)C(=O)Nc1cccc(N2CCCS2(=O)=O)c1 36353346 NHEVRKKRWDYKNH-INIZCTEOSA-N 415.515 2.303 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1c(C)nc(SC)[nH]c1=O 36397462 NWZLUMDJIGUTIR-UHFFFAOYSA-N 421.475 2.175 0 40 HEAB CC1CCN([C@@H](CNS(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c2cccs2)CC1 40039896 KDAZBDVCQPRDMJ-BBWFWOEESA-N 401.598 2.465 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CNC(=O)N1CCN(c2ccccn2)CC1 61717897 JMGVQDQCYMXWMZ-UHFFFAOYSA-N 403.870 2.214 0 40 HEAB Cc1cc(C)n(CC(=O)Nc2nccs2)c(=O)c1S(=O)(=O)c1ccccc1 67255306 NMTXPRXFPUTDFD-UHFFFAOYSA-N 403.485 2.393 0 40 HEAB CCOc1ccc(-n2ccn(CC(=O)N[C@H](C)c3ccc(OC)cc3)c(=O)c2=O)cc1 67256206 XAMXTJLUBONAJU-MRXNPFEDSA-N 423.469 2.284 0 40 HEAB CCOC(=O)C1=C(COC(=O)Cc2ccc(O)cc2)NC(=O)N[C@H]1c1ccccc1 84792442 KPBOXGKWIIWDCV-FQEVSTJZSA-N 410.426 2.349 0 40 HEAB O=C(NCc1cccnc1N1CCCCC1)c1nc2ncc(Br)cn2n1 95955807 VQXXAGWJSODXOO-UHFFFAOYSA-N 416.283 2.202 0 40 HEAB CCOC(=O)c1cnc2c(c(C)nn2C)c1N1CCCN(c2nc(C)ns2)CC1 95997132 FQONQXVKFLBGED-UHFFFAOYSA-N 415.523 2.330 0 40 HEAB COC(=O)C[C@H](c1ccc(C(=O)O)cc1)c1c(O)nc2ccc(Cl)cn2c1=O 96114062 BIEWXCMDTBPHPN-CYBMUJFWSA-N 402.790 2.447 0 40 HEAB biogenic CCOC(=O)C1CCN(C(=O)C23C[C@H]4C[C@H](C2)CC(n2nnc(C)n2)(C4)C3)CC1 100929565 AAVXTMBUKKSOPE-AJHHTPGJSA-N 401.511 2.079 0 40 HEAB Cc1nn(CCC(=O)Nn2c(S)nc3ccccc3c2=O)c(C)c1Br 102004543 DVLGHSGVYHJXNL-UHFFFAOYSA-N 422.308 2.421 0 40 HEAB COC(=O)c1cccc(NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)c1 224838449 PEKKMMLKJOYWFY-UHFFFAOYSA-N 420.487 2.303 0 40 HEAB COc1ccccc1OCCNC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1 225141231 OAQLDAMKCZCWAM-HNNXBMFYSA-N 422.503 2.054 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCCN1CCCCC1)Cc1ccccc1Cl 225170423 XSNZIBCDCBARPQ-UHFFFAOYSA-N 401.960 2.094 0 40 HEAB COc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1F 225395490 GBGVYKWHKGBLGO-UHFFFAOYSA-N 421.494 2.331 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)NC[C@@](O)(c3ccsc3)c3ccco3)cc21 253472451 MNHJNPRXCAKWCU-GOSISDBHSA-N 420.468 2.000 0 40 HEAB Cc1ccc2nccc(N3CC[C@](O)(CN(C)C(=O)CC(C)(C)CC(=O)O)C3)c2n1 257251042 JPECLMGZUGXSHH-QFIPXVFZSA-N 414.506 2.229 0 40 HEAB CC(=O)N1CCN(C(=O)[C@@H]2C[C@H]3CC[C@@]2(C)C[C@]32NC(=O)c3ccccc3N2)CC1 257323360 WJVQDEGZLYVNID-YAPKBZITSA-N 410.518 2.055 0 40 HEAB CN(C)C(=O)N1CCC[C@H]1c1nc(C(=O)NCCCn2ccnc2)c2ccccn12 306139747 TZDFSNKVWIMGOD-KRWDZBQOSA-N 409.494 2.169 0 40 HEAB C[C@H](Oc1ccc2c(c1)OCO2)C(=O)NCc1nnc2n1C[C@@H](C(F)(F)F)CC2 390831722 UJMIJPCZBRHHIE-QWRGUYRKSA-N 412.368 2.215 0 40 HEAB CC(C)c1nnc2ccc(SCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)nn12 524729528 XOHOEBIJYHKRCI-CABCVRRESA-N 424.530 2.147 0 40 HEAB biogenic COCCOCC(=O)N1CCC2(CC1)Cc1ccccc1CN(CC1CC1)C2=O 585105780 LHVJIJVSVHWAEP-UHFFFAOYSA-N 400.519 2.253 0 40 HEAB CCS(=O)(=O)N1CCC([C@@H](C)N(C)C(=O)Nc2cn(C)nc2C(F)F)CC1 1675657898 KMFPUPAYEVPULF-LLVKDONJSA-N 407.487 2.272 0 40 HEAB CC(C)n1c(N2C[C@H]3CN(S(=O)(=O)c4cnn(C)c4)C[C@@H]3C2)nc2ccccc21 1888913686 WDWBZSJREQOEJF-HOTGVXAUSA-N 414.535 2.108 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1C 3292499 CCVURHLMEVQGSD-UHFFFAOYSA-N 411.414 2.095 0 40 HEAB COc1ccc(-n2nnnc2SCC(=O)N2CCN(c3ccccc3)CC2)cc1 3363101 ZODIYCVWBIVQRN-UHFFFAOYSA-N 410.503 2.112 0 40 HEAB COCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(F)ccc2F)c1=O 4999970 FKOOIRJWOFUPFD-UHFFFAOYSA-N 403.385 2.117 0 40 HEAB Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)n2cnc3c2c(=O)n(C)c(=O)n3C)c1 5172943 AUYATIDKMMNFKT-SFHVURJKSA-N 417.469 2.279 0 40 HEAB C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1 6552950 CMBQUJCYRYNBNG-GOEBONIOSA-N 414.462 2.117 0 40 HEAB CCSc1nnc(NC(=O)CN2C(=O)N[C@](CC)(c3ccccc3)C2=O)s1 6784305 XHDLLVRSQZXTBL-QGZVFWFLSA-N 405.505 2.446 0 40 HEAB C[C@H](C(=O)N1CCc2ccccc21)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 7244192 NNOAEHMNMSVYMB-GOSISDBHSA-N 422.529 2.371 0 40 HEAB Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3c(C)cccc3C)CC2=O)cc1 8038329 OECNCDUKKCROIQ-SFHVURJKSA-N 423.469 2.287 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C[C@@H](C(N)=O)Oc2ccccc21 8706971 NSCWEIYAGJGQQZ-IBGZPJMESA-N 405.458 2.181 0 40 HEAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)c1ccc(F)cc1 8927485 OQKSHIDEECSBNL-AWEZNQCLSA-N 418.808 2.399 0 40 HEAB C[C@H](OC(=O)Cn1nc(O)c2ccccc2c1=O)C(=O)Nc1ccc(F)cc1Cl 9032550 NHPFHLKFLAXLFV-JTQLQIEISA-N 419.796 2.465 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(O)cc3)C2)cc1 9183811 HJGGOCMIVVSHIT-OAHLLOKOSA-N 417.487 2.390 0 40 HEAB CCc1ccccc1NCC(=O)N(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9220300 MOBHXMYURFQLKF-UHFFFAOYSA-N 421.501 2.195 0 40 HEAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nncs3)n2C)c(C)c1 9303463 LYVIKNZELDPEKZ-UHFFFAOYSA-N 417.520 2.195 0 40 HEAB O=C(COc1ccccc1)N1CCC2(CC1)NC(=O)N(CCc1ccccc1)C2=O 11694124 BZXKCJCYLMNUEO-UHFFFAOYSA-N 407.470 2.221 0 40 HEAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)O[C@@H](C)C(=O)NCC(F)(F)F)CC1=O 12789076 CQVVGNDJMYNQPO-UWVGGRQHSA-N 422.787 2.312 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(Br)c(C(=O)NC[C@H]2CCCO2)c1 12923906 HWTPEAUCHRLSOE-GFCCVEGCSA-N 419.341 2.388 0 40 HEAB COc1ccc2c(C)c(CCC(=O)NCCCN3CCOCC3)c(=O)oc2c1C 13692572 BMYLKOWFBBLOBD-UHFFFAOYSA-N 402.491 2.190 0 40 HEAB CNC(=O)c1ccc(NC(=O)CN2C(=O)[C@H](C)N(c3ccc(Cl)cc3)C2=O)cc1 14162043 RXWFDHRYXSSSNR-LBPRGKRZSA-N 414.849 2.495 0 40 HEAB Cc1nn(CC(C)C)c(C)c1CC(=O)O[C@@H](C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 18385152 BGIAVJFXNFBZES-AWEZNQCLSA-N 413.478 2.438 0 40 HEAB CN(C)c1ncc(-c2cccc(F)c2)c([C@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 19694564 KHWGVGIBXTUNQF-HNNXBMFYSA-N 407.515 2.335 0 40 HEAB CN1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 19897194 CPKPQVAYASDKLA-UHFFFAOYSA-N 407.923 2.309 0 40 HEAB CCOc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)cc1 22609911 GPXDRHHLEASUKM-HNNXBMFYSA-N 411.462 2.223 0 40 HEAB Cc1nc(N2CCN(C(=O)COc3c(C)cccc3C)CC2)c2c(n1)c(C)nn2C 28559347 IWOSNAVATUALID-UHFFFAOYSA-N 408.506 2.325 0 40 HEAB Cc1cc(C(=O)N2CCN(Cc3nnc4n3CCCCC4)CC2)c2c(C)noc2n1 32882714 QMFCITHZWVBVFE-UHFFFAOYSA-N 409.494 2.116 0 40 HEAB CCS(=O)(=O)N1CCC(NC(=O)c2ccc(OC)c(Br)c2)CC1 32907624 WIZSPXIWIQPUCY-UHFFFAOYSA-N 405.314 2.002 0 40 HEAB COc1cccc(CN([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C)cc2)c1 35672518 PHVXXWWBBXRCAY-KRWDZBQOSA-N 409.529 2.382 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)[C@@H](C)NC(=O)c2cc3ccccc3[nH]2)n1 36569524 QAANIKFAQJUYMN-LLVKDONJSA-N 400.460 2.487 0 40 HEAB CCOC(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3Br)C2)CC1 40068988 CJKJTFOGPFWJNZ-CYBMUJFWSA-N 424.295 2.103 0 40 HEAB CCC(CC)CN(CC)C(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1 40093475 DBKLAJBIJGPJIH-UHFFFAOYSA-N 423.579 2.438 0 40 HEAB CCOc1ccc(C[C@H](CNC(=O)c2ccc(OC)c(OC)c2OC)C(N)=O)cc1 57993797 BOXRXKDPPZBQNR-OAHLLOKOSA-N 416.474 2.185 0 40 HEAB CS(=O)(=O)c1ccc([C@@H](O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1 65476500 GFWCDTPPIJQSCY-KRWDZBQOSA-N 403.481 2.486 0 40 HEAB C[C@@H]1CCCN(c2nccn3c(=O)n(CC(=O)Nc4ccc(Cl)cc4)nc23)C1 71328216 RUWNNJWTHKFAPT-CYBMUJFWSA-N 400.870 2.419 0 40 HEAB COc1ccc([C@H](CNC(=O)c2cc(F)ccc2O)N2CCOCC2)cc1OC 72311844 FBJADZBGVODKKC-KRWDZBQOSA-N 404.438 2.352 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C)cc3F)CC2)cc1 89616758 DYLDTYBHXCRSLR-UHFFFAOYSA-N 421.494 2.088 0 40 HEAB CN1CC(=O)N(c2cnn(C)c2)C[C@]12CCN(C(=O)Nc1ccc(Cl)cc1)C2 96050382 XWXGSFQECHLYNG-LJQANCHMSA-N 402.886 2.029 0 40 HEAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 103998966 ONISQUICCATLFT-ZUXXIDCJSA-N 412.442 2.099 0 40 HEAB COc1ccc(N([C@@H](C)C(=O)NCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 216477162 YXACEVCVXBBRTE-AWEZNQCLSA-N 422.503 2.183 0 40 HEAB COc1ccccc1N(CC(=O)NCCOc1cc(C)ccc1C)S(C)(=O)=O 223996637 AUMVSTVVMSBSOZ-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)s1 225559044 JNRKIEIHEFLHDA-UHFFFAOYSA-N 423.564 2.029 0 40 HEAB O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(CC(=O)N2CCCC2)cc1 225875020 ARCTZLHDQKLQAL-UHFFFAOYSA-N 405.454 2.476 0 40 HEAB COc1ccc([C@@H](CC(=O)NCc2c(OC)cccc2OC)NS(C)(=O)=O)cc1 225953022 FGTFBGRIWLSFMH-QGZVFWFLSA-N 422.503 2.009 0 40 HEAB COC(=O)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2)C1 226318463 WABJYAPRAQJBFH-CYBMUJFWSA-N 404.444 2.022 0 40 HEAB Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCO[C@@]2(CCCC[C@@H]2N2CCCC2)C1 306128459 HAVWAOMBYRDTNU-YJBOKZPZSA-N 416.975 2.180 0 40 HEAB CC(CNC(=O)[C@@H](c1ccccc1)N(C)C)CNC(=O)[C@@H](c1ccccc1)N(C)C 565883710 CINDQGWPGMOYAS-FGZHOGPDSA-N 410.562 2.461 0 40 HEAB Cc1cc2c(cc1C)O[C@H](C(=O)NC[C@@H]1CCn3ncc(C(=O)NC(C)C)c3C1)C2 577521202 RMBOWFKQMSVDCS-IERDGZPVSA-N 410.518 2.320 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)[C@@H]2CN(CCC(C)C)C[C@@H]23)cc1 585106232 XVHFGYKNPJHVJL-UXHICEINSA-N 419.591 2.242 0 40 HEAB CC1=C[C@@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C(=O)[C@H]2O[C@H]2[C@H](O)[C@H](O)CC1 585660718 MJNAZPNWAXZOTC-CRKKXJLGSA-N 417.546 2.144 0 40 HEAB biogenic,in-vitro CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H]21 1642919321 OXAQYJHSVCEMKV-XNOUALOGSA-N 408.589 2.495 0 40 HEAB Cc1n[nH]c(C)c1S(=O)(=O)N1C[C@@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@H]2C1 1888876021 TYLOJTMUFAEZGP-STQMWFEESA-N 415.441 2.197 0 40 HEAB O=C(CNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1 665297 BSMGTPUYXWPACV-UHFFFAOYSA-N 411.886 2.106 0 40 HEAB Cc1cccc(N2C(=O)C(Cl)=C(Nc3ccc(S(N)(=O)=O)cc3)C2=O)c1C 947534 CEPVJPFMVCCJPN-UHFFFAOYSA-N 405.863 2.387 0 40 HEAB O=C(NC[C@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)c2ccccc2)CC1 3328497 QCNILDBKRXYFHA-KRWDZBQOSA-N 416.499 2.044 0 40 HEAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)NCc1ccccc1 3338334 IBSUNHDYORIGNN-UHFFFAOYSA-N 416.499 2.334 0 40 HEAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(C)c3)cc2C1=O 3527898 DMDJTZDRAYQOOS-UHFFFAOYSA-N 410.426 2.423 0 40 HEAB NC(=O)C1CCN([C@H]2CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)CC1 3671536 WWOQJYBDFRQEGK-ZDUSSCGKSA-N 403.788 2.188 0 40 HEAB COc1ccccc1[C@@H]1CN2C(=O)CN(CCO)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 4084039 PLHDQKGLESUQOB-XDHUDOTRSA-N 419.481 2.200 0 40 HEAB biogenic O=C(CCc1ccccc1)N[C@@]1(C(F)(F)F)N=C(O)N(Cc2cccnc2)C1=O 4629005 GFKXUGBSEDPGPB-GOSISDBHSA-N 406.364 2.345 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2oc3ccccc3c2COC)NC(=O)N[C@H]1C 6082858 WOYNIWXKOXRKCD-NSHDSACASA-N 402.403 2.255 0 40 HEAB C[C@H](OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)N1CC(=O)Nc2ccccc21 7930790 LRXYCIWDTYCQCR-AWEZNQCLSA-N 415.490 2.188 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(C)=O)cc3)CC2=O)cc1 8036915 VGLCKOLXPJQPPF-INIZCTEOSA-N 410.426 2.433 0 40 HEAB COC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(NC(C)=O)cc1 8729517 GGDOHYVXSBETQS-UHFFFAOYSA-N 422.459 2.031 0 40 HEAB O=C(CSc1nnnn1Cc1ccccc1)N1CCN(c2ccccc2F)CC1 8780516 IENNXQGHPLNWKC-UHFFFAOYSA-N 412.494 2.301 0 40 HEAB COc1cc(CNCc2ccc3c(c2)OCO3)cc(Br)c1OCC(N)=O 9446835 GYILJIMELGVMFX-UHFFFAOYSA-N 423.263 2.340 0 40 HEAB Cc1ncc(-c2ccncc2)c(CCNC(=O)CS(=O)(=O)c2ccc(F)cc2)n1 12133942 DDLWKGLYHTWCPO-UHFFFAOYSA-N 414.462 2.119 0 40 HEAB CCCCn1c(N)c(N(C)C(=O)Cc2csc(-c3ccccc3)n2)c(=O)[nH]c1=O 12812242 AMTVVHNPJHKKTE-UHFFFAOYSA-N 413.503 2.248 0 40 HEAB C[C@]12CCC(=O)N1[C@H](C(=O)Nc1nc3ccc(S(C)(=O)=O)cc3s1)CS2 12868516 ARBHWERDYQIEEW-ZBEGNZNMSA-N 411.530 2.092 0 40 HEAB O=C(NCCNC(=O)c1cc2ccccc2oc1=O)c1ccc(NC(=O)C2CC2)cc1 13854822 VFSKRQPNXMYUJO-UHFFFAOYSA-N 419.437 2.301 0 40 HEAB COc1nn(Cc2cc(=O)[nH]c(NCc3cccc(F)c3)n2)c(=O)c2ccccc12 19717572 STXXGVXXJCXQOA-UHFFFAOYSA-N 407.405 2.288 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)N[C@H](C)c2ccc(OC)c(OC)c2)ccc1OC 19933542 FWIWCLDOMSAEIP-GFCCVEGCSA-N 408.476 2.112 0 40 HEAB COCCNC(=O)C[C@H](c1ccc(OC)cc1)N(C)S(=O)(=O)c1ccccc1 19935803 SYROXQMCEWIIGA-LJQANCHMSA-N 406.504 2.210 0 40 HEAB COC(=O)c1ccc(Cl)c(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1 20035921 LLHRFHLTMMDBOL-MRXNPFEDSA-N 424.862 2.292 0 40 HEAB CCSc1ncc2c(=O)n(CC(=O)NCc3ccc(OC(C)C)cc3)cnc2n1 20190989 HQYODUJCNMHRSF-UHFFFAOYSA-N 413.503 2.402 0 40 HEAB CN(CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1Cl 28852645 SECUXXCLNGPCPZ-UHFFFAOYSA-N 409.939 2.168 0 40 HEAB CCn1c(=O)[nH]c(=O)c2c(C(=O)NCCc3c[nH]c4ccccc34)cc(C3CC3)nc21 32059937 TUVUCJJTZVELMV-UHFFFAOYSA-N 417.469 2.436 0 40 HEAB CCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2ccccc2S(C)(=O)=O)c1C 32878936 WVAVIBKRXPCDHD-UHFFFAOYSA-N 407.444 2.251 0 40 HEAB C[C@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 35267034 VELLMZFMFYJAEU-YJBOKZPZSA-N 413.971 2.341 0 40 HEAB CCS(=O)(=O)N1CCN(c2ncnc3c(-c4ccc(F)cc4)nsc23)CC1 35288802 DRVFFRKYJLDRGH-UHFFFAOYSA-N 407.496 2.364 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN([C@@H](C)C(=O)NC3CCCCC3)CC2)c1 36395149 BSVAAHXSDRADBG-SFHVURJKSA-N 407.580 2.447 0 40 HEAB O=C1CN(c2ccc(NC(=O)CCC(=O)c3ccc4c(c3)CCCC4)cn2)CCN1 40089074 HWQKHZFXWUACQR-UHFFFAOYSA-N 406.486 2.498 0 40 HEAB Cc1ccc(OCCNC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 44908976 NYAPSIMWBABIAX-IBGZPJMESA-N 404.488 2.107 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)N2CC(c3nc(-c4cccs4)no3)C2)cc1 49483876 FOULDADIGVYUEO-UHFFFAOYSA-N 405.457 2.373 0 40 HEAB Cc1ccc(NC(=O)CSCC(=O)N2CSC[C@H]2C(=O)N2CCCC2)cc1 71186029 CKJASYIHACAXTA-INIZCTEOSA-N 407.561 2.191 0 40 HEAB O=C(Nc1ccc(-c2noc(=O)[nH]2)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2F)C1 72280509 XBZUXDWLTHCXLC-NSHDSACASA-N 400.341 2.300 0 40 HEAB CCOC(=O)c1nn(-c2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2c1=O 72332547 LJHOEJOQGXFIES-UHFFFAOYSA-N 404.426 2.360 0 40 HEAB COc1cccc(-c2nnc3nn(CC(C)=O)c(=O)n3c2-c2cccc(OC)c2)c1 72339943 QSQOLBXLEKNQFC-UHFFFAOYSA-N 405.414 2.226 0 40 HEAB COc1ccc(CN2CCc3c(O)nc(N4C[C@H](C)O[C@H](C)C4)nc3C2)cc1O 72347248 CCSJXANYSZECEG-OKILXGFUSA-N 400.479 2.068 0 40 HEAB CCOc1ccc(NC(=O)NC[C@@](C)(O)CN2CCOCC2)c(C(F)(F)F)c1 78875992 BWHVPYIULFTHEE-QGZVFWFLSA-N 405.417 2.309 0 40 HEAB CC(C)N(C)S(=O)(=O)c1ccc(C(=O)N2CCN(CC(F)(F)F)[C@@H](C)C2)cc1 95447622 UWSLTBHDDPIBBZ-AWEZNQCLSA-N 421.485 2.424 0 40 HEAB CCc1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CCCC3)C3(CCOCC3)C2)cc1 96240927 KTIULLQWTXSRTR-LJQANCHMSA-N 406.548 2.289 0 40 HEAB CCCS(=O)(=O)N1CCC2(CC1)C[C@@H](CC(=O)N1CCOCC1)c1ccccc12 96242190 XBVWOXIHIYJXNM-GOSISDBHSA-N 420.575 2.496 0 40 HEAB O=C(c1ccno1)N1CC[C@@H]2CN(Cc3ccc(Cl)cc3)S(=O)(=O)[C@@H]2CC1 96263697 LLDCTIFSPDURQQ-RHSMWYFYSA-N 409.895 2.394 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)c2onc(-c3cccnc3)c2C(=O)O)cc1 96297052 SISTVEZKQZUIOE-LLVKDONJSA-N 403.416 2.483 0 40 HEAB biogenic,in-vitro CC(C)CNC(=O)[C@@H]1Cn2ccnc2C2(CCN(C(=O)Cc3ccccc3)CC2)O1 101856027 UODGMGQSCJAHHE-IBGZPJMESA-N 410.518 2.115 0 40 HEAB C[C@@H]1Cc2ccccc2N1CCCNC(=O)CN(Cc1ccccc1)S(C)(=O)=O 223790774 CFRFIZIUZHOAHM-GOSISDBHSA-N 415.559 2.406 0 40 HEAB O=C(c1cccc2ccccc12)N1CCN(c2cc(N3CCOCC3)cnn2)CC1 224318776 WYDJTUZOJVXBLA-UHFFFAOYSA-N 403.486 2.429 0 40 HEAB Cc1ccccc1-c1noc(CNC(=O)CN(Cc2ccccc2)S(C)(=O)=O)n1 225625677 DULRWNNYVTXMDR-UHFFFAOYSA-N 414.487 2.123 0 40 HEAB O=C1COC(=O)N1C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1ccccc1 225638244 NAHZZBYURREWIH-OAHLLOKOSA-N 412.826 2.478 0 40 HEAB CC(C)CNC(=S)Nc1nc(Sc2ncccn2)cc(N2CCOCC2)n1 225891711 HPVAFHGULGOEQY-UHFFFAOYSA-N 405.553 2.197 0 40 HEAB COc1ccccc1CNC(=O)C(=O)NC[C@](O)(c1ccco1)c1cccs1 238901425 RNGSFONQVIRXEP-FQEVSTJZSA-N 400.456 2.018 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1C 245228317 PQCFSLPKFSQNIU-KNIMUDFMSA-N 424.563 2.454 0 40 HEAB O=S(=O)(c1ccccc1)N1CCO[C@H](c2nc3ccc(N4CCCC4)cn3n2)C1 306128776 HKFPSBMWCIHSFL-SFHVURJKSA-N 413.503 2.092 0 40 HEAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)NCCCOC(C)C 408587482 CUQJRBYSUOOIGQ-UHFFFAOYSA-N 412.552 2.480 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1C 408617894 DYUDVDCOPKXCGG-UHFFFAOYSA-N 405.495 2.395 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2-c2cn3c(n2)CCCC3)CC1 575621573 YREVORPOLYGOLW-UHFFFAOYSA-N 402.520 2.497 0 40 HEAB CC(C)N(C)S(=O)(=O)c1cccc(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c1 636655631 KJUSVPGLTNMGPU-UHFFFAOYSA-N 400.464 2.148 0 40 HEAB CCn1cnc2c(N3C[C@H]4CN(C(=O)Nc5ccccc5OC)C[C@H]4C3)ncnc21 1888930294 OLJWTKIFOUBOAK-GASCZTMLSA-N 407.478 2.455 0 40 HEAB O=C(NCc1ccccc1)[C@H]1C[C@@]2(CO1)CN(c1cc(C(F)(F)F)ncn1)CCO2 2056225974 GXIWDYJYWODFHV-BEFAXECRSA-N 422.407 2.176 0 40 HEAB CC[C@H](c1nnc(SCC(=O)N2CCOCC2)n1Cc1ccccc1)N(C)C 2654000 UIVUUKZNTSLGFG-QGZVFWFLSA-N 403.552 2.290 0 40 HEAB Cc1ccccc1Nc1nc(N)nc(COC(=O)c2cccc(S(C)(=O)=O)c2)n1 3409764 BGXFYZJWWPIWFL-UHFFFAOYSA-N 413.459 2.266 0 40 HEAB O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc2c(s1)CCCC2 3498859 QKQYNHNMHOFIBN-UHFFFAOYSA-N 402.472 2.361 0 40 HEAB Cc1cc(C)c2cc(CN(CCCO)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1 4132463 KZBFRBPHXINIQT-QGZVFWFLSA-N 403.548 2.383 0 40 HEAB COc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(F)cc4)c3n2)c(OC)c1 4338279 WLAWRHYGDDCXJI-UHFFFAOYSA-N 409.377 2.031 0 40 HEAB CC(C)CN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1 4505297 YQEITZWEZMEQGA-CYBMUJFWSA-N 410.355 2.283 0 40 HEAB CCNC(=O)[C@H](C)NC(=O)COc1ccc(Br)cc1Br 7890252 NOGSAUMRNMODBF-QMMMGPOBSA-N 408.090 2.231 0 40 HEAB CN1CCN(S(=O)(=O)c2ccc(N(C)Cc3ccc(Cl)s3)nc2)CC1 8718595 BIHAAGZLANEECE-UHFFFAOYSA-N 400.957 2.369 0 40 HEAB CCNC(=O)CNC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 9338680 ZDHSFTGWNIZAFE-UHFFFAOYSA-N 424.379 2.253 0 40 HEAB Cc1cc(C)n2nc(SCc3nc4sc(C(=O)O)c(C)c4c(=O)[nH]3)nc2n1 9339492 RHDJYCFOYVQATO-UHFFFAOYSA-N 402.461 2.338 0 40 HEAB O=C(CNC(=O)c1ccco1)OCc1cc(=O)n2nc(C3CCCCC3)sc2n1 9685991 DRRZISCLOZZVDW-UHFFFAOYSA-N 416.459 2.265 0 40 HEAB COc1cc([C@@H]2NC(=O)NC3=C2C(=O)N(Cc2ccccc2)C3)cc(OC)c1OC 12346578 ZBYMIZVWQZMVGE-IBGZPJMESA-N 409.442 2.363 0 40 HEAB O=C1C[C@H](C(=O)Nc2ccc(F)c(F)c2)c2c(nc(N3CCCCC3)[nH]c2=O)N1 12408314 QDTMIEMEKNNQDF-NSHDSACASA-N 403.389 2.103 0 40 HEAB O=C(CSc1nnnn1C[C@@H]1CCCO1)N1CCC(Cc2ccccc2)CC1 12567172 RPRVTHLFNMETRV-SFHVURJKSA-N 401.536 2.426 0 40 HEAB COCCNC(=O)NC(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1 12797036 JOMNEAHRCMKTNQ-SNVBAGLBSA-N 410.521 2.487 0 40 HEAB Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2C[C@@H](C)C[C@@H](C)C2)ccc1F 13371892 IGVIVEDOZBIJHH-GGNLRSJOSA-N 403.541 2.051 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)CC1 13679525 FIZPDDYGUHQSQH-INIZCTEOSA-N 410.536 2.260 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2cccc(F)c2)CCN1S(=O)(=O)c1cccc(F)c1 14101779 SCGMGNYADVMCIU-ZDUSSCGKSA-N 416.471 2.049 0 40 HEAB CCNC(=O)c1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1 14572977 NDNVYUBAAHFXPZ-OAHLLOKOSA-N 409.442 2.199 0 40 HEAB COC(=O)c1ccccc1NC(=O)c1cccc(N2C(=O)C(C)(C)CS2(=O)=O)c1 15858674 PEVICDNKPSHUHK-UHFFFAOYSA-N 416.455 2.428 0 40 HEAB CC(=O)Nc1ccc(NC(=O)COC(=O)/C(=C/c2ccccc2)n2nnnc2C)cc1 15940411 VZYIWZDCGRRUMF-UNOMPAQXSA-N 420.429 2.120 0 40 HEAB CN(C)[C@H](CNc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)c1cccs1 16311154 IJXFQQZXLBXVEU-CQSZACIVSA-N 402.563 2.270 0 40 HEAB COc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(Cl)cc4)nn3c2=O)cc1 16735455 GWKVTIAJVRRICP-BOPFTXTBSA-N 411.870 2.312 0 40 HEAB O=C(CN1CCc2ccccc2C1)N1CCO[C@@H](c2nc(-c3ccncc3)no2)C1 19375375 RZDDQFJINFEJMJ-LJQANCHMSA-N 405.458 2.090 0 40 HEAB O=C(C(=O)N1CCC[C@H](C2=Nc3ccccc3S(=O)(=O)N2)C1)c1cccs1 19375615 SNPFWNNFNGWLPP-LBPRGKRZSA-N 403.485 2.192 0 40 HEAB Cc1nc(N2CCCC2)sc1C(=O)N1CCC(c2ccc(C(N)=O)c(N)n2)CC1 19765873 QNFLUWHQBQSNMJ-UHFFFAOYSA-N 414.535 2.148 0 40 HEAB COc1ccccc1N1CCN([C@@H]2CC(=O)N(c3ccc(C(C)=O)cc3)C2=O)CC1 20057571 RXWYMMOHNDHPCH-HXUWFJFHSA-N 407.470 2.352 0 40 HEAB Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C(=O)NCc1ccc(Cl)cc1 20744280 MFXDMEWZIQGZOA-UHFFFAOYSA-N 421.906 2.443 0 40 HEAB CCOC(=O)[C@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@@H]1c1ccccc1OC 20801662 QPNLSDOGXHTIRQ-WOJBJXKFSA-N 407.470 2.460 0 40 HEAB COc1ccc(C)cc1NC(=O)CNC(=O)CN1CCN(c2ccccc2C)CC1 21472900 VHLKUCRIWGUCHD-UHFFFAOYSA-N 410.518 2.189 0 40 HEAB C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCN(Cc2ccc3c(c2)CCO3)CC1 22925405 UEVKTKPWWHWAQM-QGZVFWFLSA-N 420.513 2.113 0 40 HEAB CN(C)c1nc(N)nc(COC(=O)c2csc(COc3ccc(F)cc3)n2)n1 23008713 RKAOEYZGSMVTNN-UHFFFAOYSA-N 404.427 2.051 0 40 HEAB O=C(CN1CCN(Cc2nc(-c3ccc(F)cc3)no2)CC1)N1CCCCCC1 23249361 LFLGDPIUOXGDRR-UHFFFAOYSA-N 401.486 2.396 0 40 HEAB CC(=O)N1C[C@H](C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)Oc2ccccc21 32808971 RYLZGNHFNNASQB-BFUOFWGJSA-N 402.472 2.081 0 40 HEAB Cn1ccnc1[C@@H](NC(=O)c1cccc(S(=O)(=O)NC2CC2)c1)c1ccccc1 32830673 XEYLZFCZUBWCOV-IBGZPJMESA-N 410.499 2.380 0 40 HEAB COc1ccccc1[C@@H](NC(=O)Cc1nn(C)c(=O)c2ccccc12)c1nccn1C 32842414 PANUFIXGRRJMHW-OAQYLSRUSA-N 417.469 2.124 0 40 HEAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2Cc2ccc3c(c2)OCO3)cc1 35324834 DHBVKJVBTAFKHP-UHFFFAOYSA-N 419.437 2.491 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1CC(=O)N[C@@H](C)c1ccco1 39990660 USNDETRPNLOYKU-NYHFZMIOSA-N 421.501 2.432 0 40 HEAB Cc1cc(C(=O)Nc2cccc(-n3cc[nH]c3=O)c2)cc(S(=O)(=O)N(C)C)c1C 40155101 DSMPYGJXPFNCGG-UHFFFAOYSA-N 414.487 2.285 0 40 HEAB O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCN(S(=O)(=O)N2CCCC2)CC1 48355122 MLRHVEFFLNDIAV-UHFFFAOYSA-N 424.910 2.093 0 40 HEAB Cc1ccc(N2C(=O)CN(CCc3ccc(F)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 57747605 JWVPAJAGGQXUNT-VQTJNVASSA-N 402.491 2.191 0 40 HEAB CC(C)N(CCNC(=O)[C@]1(Cc2cc([C@@H]3CCOC3)no2)CCCNC1)C(C)C 57773567 GSCMWSQYJKYPDY-GCJKJVERSA-N 406.571 2.326 0 40 HEAB Cc1cc(Nc2cc([C@@H]3CCCN(S(=O)(=O)N4CCCCC4)C3)nc(C)n2)[nH]n1 72359934 ZGUQYGXMTFJKEJ-MRXNPFEDSA-N 419.555 2.470 0 40 HEAB CC1CCC(N2CCc3nc(C4CCN(C(=O)c5cc[nH]n5)CC4)[nH]c(=O)c3C2)CC1 72398862 DTHHULJXCBUGSN-UHFFFAOYSA-N 424.549 2.450 0 40 HEAB C[C@H](Oc1ccccc1Br)C(=O)N[C@H]1CCC(=O)N[C@H]1c1cnn(C)c1 79021564 RVNGCIXWCNOZMK-YLVFBTJISA-N 421.295 2.086 0 40 HEAB CN(C)c1ccc([C@@H](O)CNC(=O)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 90611941 NMCRQPFVIDXFBG-INIZCTEOSA-N 411.380 2.440 0 40 HEAB CC(C)C[C@H](C(=O)Nc1ccc2c(c1)C(=O)NCC2)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 95398132 GVIFTDLHOREZMI-ZIFCJYIRSA-N 409.486 2.277 0 40 HEAB CN1CCN(C(=O)c2ccc3ccc(N4CCN(Cc5cccnc5)CC4)n3c2)CC1 96155949 BBEOMDAVQWVDNV-UHFFFAOYSA-N 418.545 2.044 0 40 HEAB COCCCNC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(OC)cc2)cc1 224436636 AFQDIOBVKAJMBC-UHFFFAOYSA-N 406.504 2.282 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCOc3ccccc32)cc1Cl 226047418 OOSZAHYHGONXEQ-UHFFFAOYSA-N 410.879 2.395 0 40 HEAB CCn1nc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@](C)(O)C2)c2ccccc2c1=O 257208935 BODNENFSGDTLQK-CVDCTZTESA-N 407.470 2.461 0 40 HEAB COc1ccc2[nH]cc(C(=O)N3CCC[C@H](CC(=O)NCc4nonc4C)C3)c2c1 257231286 GGANRYUWWXOPED-CQSZACIVSA-N 411.462 2.427 0 40 HEAB Cn1cc(CN2C[C@@H](c3cccnc3)[C@@]3(C2)OCCN(Cc2ccccc2)C3=O)cn1 306133913 MZDQKQLFWHTJCB-LADGPHEKSA-N 417.513 2.212 0 40 HEAB COc1cccc(-n2nccc2-c2nc(C(=O)NC[C@@H]3CCCO3)c3cnccn23)c1 306142127 WQJQAQMNSGLEON-KRWDZBQOSA-N 418.457 2.499 0 40 HEAB Cn1c(=O)oc2cc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccccc3)ccc21 524490768 WRVUQLCGCTZWHO-QGZVFWFLSA-N 415.471 2.313 0 40 HEAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCn1ccnc1 524734876 GJVFVSJZYRBZLW-NRFANRHFSA-N 415.453 2.204 0 40 HEAB O=C(CCc1ccccc1)N1C[C@@H](O)[C@](O)(CNCCc2ccc(Cl)cc2)C1 585290787 FQPIETWVFFYFMF-IRLDBZIGSA-N 402.922 2.039 0 40 HEAB CC(=O)OC[C@@]1(CC(=O)N2CCCC2)CCCN1C(=O)CCc1cc(Cl)no1 643587104 VAZPIPCWSWZUSX-IBGZPJMESA-N 411.886 2.197 0 40 HEAB Cc1nc(C2CCOCC2)cc(N2CCN(c3c(C)c(C)nc4ncnn34)CC2)n1 1888904272 RCYRIKOCAKIQOS-UHFFFAOYSA-N 408.510 2.060 0 40 HEAB O=C(NC1CC2(CCN(Cc3ccc(F)cc3F)CC2)C1)[C@H]1CCCS1(=O)=O 2056225972 GTNZEKHQOZGTKS-GOSISDBHSA-N 412.502 2.403 0 40 HEAB COCCNC(=O)[C@H]1C[C@@H](NCc2ccccc2F)[C@H](c2cnc(C(C)C)[nH]2)[C@@H]1O 2332241967 XEHJWGVTINHYHW-JQERWDHBSA-N 418.513 2.058 0 40 HEAB COc1cccc(OC)c1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 805021 OLUZJEUMJOPRPX-UHFFFAOYSA-N 419.503 2.038 0 40 HEAB COc1ccc(S(=O)(=O)N(CCO)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 914590 WSIHJMIEVPDBLE-UHFFFAOYSA-N 416.499 2.337 0 40 HEAB C[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1cccc(Br)c1)C(=O)O 2117310 FALTYPKSKKRQLF-ADVUTCEVSA-N 407.220 2.402 0 40 HEAB NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2N)cc1 2365962 VZXTYTUWPRXPOA-UHFFFAOYSA-N 402.867 2.142 0 40 HEAB COc1cc(NC(=O)CSc2nnnn2-c2ccccc2)c(C(=O)O)cc1OC 2802152 NZIQXTWFSMYAEZ-UHFFFAOYSA-N 415.431 2.109 0 40 HEAB O=C(CCS(=O)(=O)c1ccccc1)NCCS(=O)(=O)c1ccc(Cl)cc1 3104379 KXAWXMOQSLFLNC-UHFFFAOYSA-N 415.920 2.094 0 40 HEAB CCCc1nc(SCC(=O)Nc2ccc(C)cc2)c2c(=O)n(C)c(=O)n(C)c2n1 4138992 GEVKSYMGFOSLKT-UHFFFAOYSA-N 413.503 2.019 0 40 HEAB O=C(CCC(=O)N(CC(=O)NC1CCCCC1)C[C@H]1CCCO1)Nc1nccs1 4848325 KDWURGQSJQYWKQ-MRXNPFEDSA-N 422.551 2.318 0 40 HEAB Cc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)OCC(=O)NC3CCCC3)[C@@H]4C2=O)c1 4911049 ANIZHWPUKJCVAU-LOCCHRAXSA-N 424.497 2.192 0 40 HEAB COc1ccccc1OCC(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2 5077940 QMJYOLOGMUQBDA-UHFFFAOYSA-N 413.455 2.327 0 40 HEAB Cc1cc(N2CCN(C(=O)CN3C(=O)CCOc4ccccc43)CC2)nc(C(C)C)n1 8324868 VBPQPVJTDJMOIU-UHFFFAOYSA-N 423.517 2.373 0 40 HEAB COc1cccc(-c2nnc(O)c3c2[C@@H](c2ccc(O)c(OC)c2)n2nnnc2N3)c1 10296972 SLQVADMSOGOABN-GOSISDBHSA-N 419.401 2.253 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 10449887 WXRHNBNNCJXDMA-AWEZNQCLSA-N 402.472 2.202 0 40 HEAB CC(C)Cn1c2c(=O)[nH]c(=O)n(C)c2n2c(-c3ccc(Br)cc3)nnc12 10963993 KGASPAOPMXBXFP-UHFFFAOYSA-N 417.267 2.157 0 40 HEAB CCc1cc(O)n2nc([C@@H]3CCCN3C(=O)Cc3n[nH]c(=O)c4ccccc34)cc2n1 12154091 ZNXWDQLTOZOOJT-SFHVURJKSA-N 418.457 2.140 0 40 HEAB CCNC(=O)NC(=O)CSc1nnc(N2CCC[C@H](C)C2)n1Cc1ccco1 12163354 LUKAQYMWSPLGMO-ZDUSSCGKSA-N 406.512 2.094 0 40 HEAB CCc1nc2ccccc2c(=O)n1CC1(O)CCN(C(=O)c2ccnc(OC)c2)CC1 12187267 CYXAXFAVHZZUBO-UHFFFAOYSA-N 422.485 2.030 0 40 HEAB CN1C(=O)CN(c2ccc(S(=O)(=O)N(C)C)cc2OCc2ccc(F)cc2)C1=O 12409535 JDWCHDZDILPWNF-UHFFFAOYSA-N 421.450 2.053 0 40 HEAB COC(=O)c1ccc2c(=O)n(CC(=O)N3CCc4ccccc4C3)c(=S)[nH]c2c1 12415779 OJGXRLGRHOOAKN-UHFFFAOYSA-N 409.467 2.431 0 40 HEAB Cc1nc2ccccc2n1CC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 12628609 WCTGQTWWTMENIB-LFIBNONCSA-N 424.526 2.490 0 40 HEAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(C(=O)C2CC2)CC1)c1cccs1 12684007 XTJZGFHUIYUAHO-GOSISDBHSA-N 411.527 2.170 0 40 HEAB C[C@H](C(=O)Nc1cc(F)ccc1F)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12766540 VYIPAIWJUBFRMO-OAHLLOKOSA-N 423.485 2.439 0 40 HEAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1cc2ccccc2o1 12860999 WFAYECDALWJPLM-UHFFFAOYSA-N 402.428 2.412 0 40 HEAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 13021521 SWHPPGAAPXIKBD-GASCZTMLSA-N 410.540 2.128 0 40 HEAB CC1(C)C(=O)N=C(S)N2C(=O)C[C@H](C(=O)Nc3ccc(Cl)c(Cl)c3)N21 14607376 YQRYYYRRKZLMCT-SNVBAGLBSA-N 401.275 2.354 0 40 HEAB COc1ccc(C2=NN=C(c3ccc(C)cc3)Cc3c2c(=O)n(C)c(=O)n3C)cc1 15084998 VTMZUEWXTNHWNY-UHFFFAOYSA-N 402.454 2.199 0 40 HEAB CCOC(=O)[C@@H]1C[C@H](O)CN1Cc1nc(-c2cccnc2OC2CCCCC2)no1 19530317 KSQRUNNTWFXRJE-YOEHRIQHSA-N 416.478 2.341 0 40 HEAB COc1ccc(N2C[C@H](C(=O)Nc3ccc4c(c3)OCC(=O)N4)CC2=O)c(OC)c1 19655157 OJPQBJPNTOSYRJ-GFCCVEGCSA-N 411.414 2.026 0 40 HEAB CCCN1CCC2(CC1)NC(=O)N(C1CCN(C(=O)c3cccc(F)c3)CC1)C2=O 19699346 PKAOQNSXPGHZHZ-UHFFFAOYSA-N 416.497 2.227 0 40 HEAB COc1ccc(CC(=O)N2CC[C@H](c3ncccc3C(=O)N3CCOCC3)C2)cc1C 19707931 LFWBHIOSKXIVGM-IBGZPJMESA-N 423.513 2.430 0 40 HEAB O=C(/C=C/c1ccco1)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)CC1 20745421 FSBYEZSUTQFUEN-KXPUMZMLSA-N 411.433 2.156 0 40 HEAB Cc1ccc(O[C@@H](C)C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1 22385160 WDZYBGHZCSXKRA-KRWDZBQOSA-N 406.486 2.343 0 40 HEAB COc1cc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2c(C)noc2C)cc(OC)c1 23078045 CBEXECBKPWYPKO-MRXNPFEDSA-N 409.464 2.100 0 40 HEAB O=C(NCCCOc1ccccc1)C1CCN(S(=O)(=O)c2cccnc2)CC1 23173289 YBEMHYLEMFHKFQ-UHFFFAOYSA-N 403.504 2.068 0 40 HEAB Cc1ccccc1NCCC(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 24449103 UDRAVLTZGLBFQC-UHFFFAOYSA-N 408.568 2.062 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N(C)C[C@@H]2COc3ccccc3O2)c1 24652782 HQWICTPXQFMUDF-QGZVFWFLSA-N 418.515 2.270 0 40 HEAB COCCNS(=O)(=O)c1ccc(C(=O)OCc2cc(-c3ccco3)on2)cc1 32868735 SCCNQIZIFYWEHH-UHFFFAOYSA-N 406.416 2.216 0 40 HEAB Cc1cc(C)c(NC(=O)Cn2cccc(S(=O)(=O)N3CCCC3)c2=O)c(C)c1 49408857 SCFSOVHPMJXYSD-UHFFFAOYSA-N 403.504 2.197 0 40 HEAB CCCCCc1ccc(NC(=O)N2CCN(C(=O)CN3CCOCC3)CC2)cc1 58161749 UAFBOHDYFVEPEB-UHFFFAOYSA-N 402.539 2.428 0 40 HEAB O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 58312933 GZPQSGRWMKCKEM-UXHICEINSA-N 403.548 2.258 0 40 HEAB CCOc1ccccc1-n1ccn(CC(=O)N[C@H](C)c2ccc(OC)cc2)c(=O)c1=O 67256811 PQVSLFNDHFGWLE-MRXNPFEDSA-N 423.469 2.284 0 40 HEAB C[C@@H](C(=O)Nc1nncs1)N1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2 72327633 DZZVLTPIFNUYDV-HXPMCKFVSA-N 400.460 2.282 0 40 HEAB CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)N1CCN(C[C@H]2COCCO2)CC1 84241084 IOPISEZEXRJIEY-IBGZPJMESA-N 412.534 2.343 0 40 HEAB C[C@H](c1ccccc1Cl)N1CCN(C(=O)CCC[C@]2(C)NC(=O)NC2=O)CC1 89905800 POMLLBLHRGUPEP-VLIAUNLRSA-N 406.914 2.314 0 40 HEAB CCC(CC)(CNC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)OC)c1)C(=O)O 95989894 ZAUXTSOHWDIJBB-UHFFFAOYSA-N 406.888 2.143 0 40 HEAB CN1CCCN(C(=O)c2nc(-c3cn(C[C@@H]4CCCO4)cn3)n3ccccc23)CC1 96155147 BONVLNYLUJZEAF-KRWDZBQOSA-N 408.506 2.155 0 40 HEAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1C 107952780 OREFXATWBVFHJD-UHFFFAOYSA-N 420.531 2.395 0 40 HEAB O=C(NCCCN1CCOCC1)c1nc(-c2ccnn2C2CCCC2)n2ccncc12 306128115 GQHLYUIDZHHANQ-UHFFFAOYSA-N 423.521 2.160 0 40 HEAB CCOC(=O)Nc1cc(S(=O)(=O)N2CCC(C(=O)OCC)CC2)ccc1OC 408586586 PBTQAHFINPYWGY-UHFFFAOYSA-N 414.480 2.227 0 40 HEAB O=C(NCc1cc(F)cc(F)c1)[C@H]1C[C@]2(CO1)CN(Cc1nccs1)CCO2 585102151 CLXSSTDVYYRTCE-VQIMIIECSA-N 409.458 2.098 0 40 HEAB OCCOc1ccc(CN2C[C@H](O)[C@@H](Oc3cccc(Br)c3)C2)cc1 585267876 MIXCTNQIENKNJH-OALUTQOASA-N 408.292 2.444 0 40 HEAB COc1ccc(-c2ncnc(N3CCN(C(=O)[C@@H](C)n4cccn4)CC3)c2F)cc1 1775974879 VFOXCQPOFXWZRA-OAHLLOKOSA-N 410.453 2.398 0 40 HEAB Cc1cc(N2CCO[C@H]3CN(S(=O)(=O)c4ccc5ncsc5c4)C[C@@H]32)ccn1 2056225031 WNNCMMUSLXUZPE-ROUUACIJSA-N 416.528 2.278 0 40 HEAB Cn1c(=O)c2c(nc(N3CCCC3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O 1238422 ORCOFMUETOFCLS-UHFFFAOYSA-N 408.289 2.389 0 40 HEAB Cc1oc2cc(OCC(=O)NCO)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2 2154275 CTANGDFFNJQRQH-UHFFFAOYSA-N 411.410 2.375 0 40 HEAB biogenic COCCn1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1ccncc1 3387345 VDNGISODIKTAKZ-UHFFFAOYSA-N 400.489 2.348 0 40 HEAB CCOCCn1c(=O)c2c(nc3n2CCCN3c2cccc(Cl)c2C)n(C)c1=O 4249391 JXACRAIYUVGCNR-UHFFFAOYSA-N 417.897 2.437 0 40 HEAB Cc1cc(=O)oc2cc(OCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)ccc12 4965851 ATMVQGGSSVTKAW-UHFFFAOYSA-N 416.455 2.369 0 40 HEAB CSc1cccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]32)c1 4969766 AEHFUSUKUVVNSP-IAGOWNOFSA-N 413.434 2.480 0 40 HEAB CCOc1ccc(N2C[C@H](NS(=O)(=O)c3cc(OC)ccc3OC)CC2=O)cc1 5222127 QMOZZTBFQPAWTH-CQSZACIVSA-N 420.487 2.186 0 40 HEAB C[C@H](OC(=O)CNS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCc2ccccc21 5906406 WGCULWLKSGIJFT-GRNBYLDVSA-N 414.483 2.098 0 40 HEAB Cc1noc(C)c1CCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 6800775 JGNDNXWVUVAZPC-UHFFFAOYSA-N 401.448 2.454 0 40 HEAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)N1CCCc2ccccc21 7045471 JLTIYYASPODZKY-CYBMUJFWSA-N 407.517 2.118 0 40 HEAB O=C(NC1CC1)c1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1 8230749 YKCHNXYUWQXCTG-OAHLLOKOSA-N 421.453 2.342 0 40 HEAB CCN1CCC[C@@H]1CNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 9482283 NLIDYBIGTXEDPV-LJQANCHMSA-N 422.529 2.198 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)c2cccn(Cc3ccc(Cl)cc3)c2=O)cc1 10187759 GQIIJEISIYKWIQ-UHFFFAOYSA-N 417.874 2.450 0 40 HEAB Cc1cnc2c(c1SCC(=O)N1CCCc3ccccc31)c(=O)n(C)c(=O)n2C 10216277 HAJKOKDVSDZMIH-UHFFFAOYSA-N 410.499 2.012 0 40 HEAB COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@@H](c2ccccc2F)n2nnnc2N1 10232295 FSZNGYSSLGVTML-QGZVFWFLSA-N 409.377 2.146 0 40 HEAB Cc1cnc(NC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)s1 10556391 CEAWSKOTDQYTNH-UHFFFAOYSA-N 407.521 2.160 0 40 HEAB Cc1cccc(CC(=O)N[C@@H](C)C(=O)N2Cc3ccccc3OC[C@H]2CN(C)C)c1 12366237 HHYFYPIZSRFJHT-GHTZIAJQSA-N 409.530 2.394 0 40 HEAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1cnn(-c2ccccc2)n1 12791930 JBEPLLDEQJSHNP-HNNXBMFYSA-N 418.457 2.103 0 40 HEAB CCCCN(C(=O)CN[C@H](C)c1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O 13068879 DMXVYRDKAQYXRL-MRXNPFEDSA-N 415.538 2.403 0 40 HEAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1cnc2n(c1=O)CCS2 15832635 KYSURPGDLYJCMJ-UHFFFAOYSA-N 415.500 2.048 0 40 HEAB CN(CCNC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1 16278881 COHJLKMRDMMZNS-UHFFFAOYSA-N 407.561 2.401 0 40 HEAB CCOC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccc(F)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21 18212372 LCLNPVOICLGHEA-KGYLXKDPSA-N 410.445 2.246 0 40 HEAB CCN1CCN([C@H](c2cc(OC)c(OC)c(OC)c2)c2nnnn2C(C)C)CC1 20140505 QFVRZODDNBKILE-GOSISDBHSA-N 404.515 2.007 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)CC1 21899279 FZYIFVOPCBHILG-UHFFFAOYSA-N 415.515 2.227 0 40 HEAB Cc1ccc(CNC(=O)C(=O)NC[C@H](c2ccc(C)cc2)N2CCN(C)CC2)cc1 22796469 BXXKEHIICBWRSX-JOCHJYFZSA-N 408.546 2.025 0 40 HEAB Cc1ccc([C@@H](CNC(=O)C(=O)NCCC2=CCCCC2)N2CCN(C)CC2)cc1 22796564 SZIUWQBXUNNKOM-JOCHJYFZSA-N 412.578 2.406 0 40 HEAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1Cc1nnnn1-c1ccccc1 29692964 KMNMQCOYVRMWER-GOSISDBHSA-N 423.473 2.342 0 40 HEAB O=C(Cc1ccc(C(F)(F)F)cc1)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 32868910 NDAYDZCSZKYGJE-HOTGVXAUSA-N 405.438 2.443 0 40 HEAB CC(C)Oc1cccc(CNC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1 44882696 MGKQXRGMNPQAGY-LJQANCHMSA-N 404.488 2.317 0 40 HEAB Cc1ccc2[nH]c3c(c(=O)c2c1)CN(CC(=O)NCc1ccc2c(c1)OCO2)CC3 48987734 GIHKERVUOXQJKU-UHFFFAOYSA-N 405.454 2.240 0 40 HEAB CCOc1ccccc1CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 54143835 QDAFQGCVZFQSOU-UHFFFAOYSA-N 404.488 2.036 0 40 HEAB O=C(CN1CCN(c2cccc(Cl)c2)CC1)NC[C@@H]1COc2ccccc2O1 58175377 KFBMSUYKFFYJQX-GOSISDBHSA-N 401.894 2.418 0 40 HEAB CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccnn1Cc1ccsc1)C2=O 65614689 WUOBVCZNRYFHOV-UHFFFAOYSA-N 401.492 2.432 0 40 HEAB C[C@H](NC(=O)CN1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2)c1cccs1 72326066 IVFAYQJPLRMYEI-QKKBWIMNSA-N 413.499 2.457 0 40 HEAB CCc1c(C)sc2ncn([C@H]3CCCN(C(=O)CN4CCCC4=O)C3)c(=O)c12 72347757 MQLKTBWIUWDDRH-AWEZNQCLSA-N 402.520 2.115 0 40 HEAB O=C1CCN(C(=O)CNC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)CC1 72401793 PERWXZQLYSALRN-UHFFFAOYSA-N 413.305 2.017 0 40 HEAB COC(=O)[C@H](C)N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)N(C)C)c1 89496777 HRRYFOQGZIRSSI-HNNXBMFYSA-N 404.488 2.141 0 40 HEAB O=C(c1ccccc1C(F)(F)F)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 96121337 LZZQVWPZJRORDE-UHFFFAOYSA-N 421.423 2.294 0 40 HEAB O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1 100711749 AQJLJHKSXYFZMD-FIXIBIHLSA-N 401.469 2.255 0 40 HEAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCCCN2CCc3ccccc32)s1 223942975 DKKNGGFAQCSFDT-UHFFFAOYSA-N 423.564 2.254 0 40 HEAB O=C(N[C@H]1CC(=O)N(Cc2ccccc2)C1)c1ccnc(OCC2CCOCC2)c1 253472239 KVSVVTDOTNDZRZ-FQEVSTJZSA-N 409.486 2.418 0 40 HEAB O=C(NCc1ccncc1OC[C@H]1CCOC1)N[C@H](CO)Cc1c[nH]c2ccccc12 514116928 NYVUNGQPKNDWDM-LPHOPBHVSA-N 424.501 2.381 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)NC[C@@H](O)c3cc(-c4ccco4)cs3)cc21 1775972414 ZJKMEQNHUVAOBB-CQSZACIVSA-N 420.468 2.465 0 40 HEAB Cc1cc(C)n(-c2cc(N3CCN(c4nccc(C(F)(F)F)n4)CC3)ncn2)n1 1888875955 SHMVESHENPVSRH-UHFFFAOYSA-N 404.400 2.415 0 40 HEAB Cc1nnc2ccc(N3C[C@@H]4CN(C(=O)COc5cccc(Cl)c5)C[C@H]4C3)nn12 1888904292 FPMZJHKSHYSFKO-HUUCEWRRSA-N 412.881 2.060 0 40 HEAB O=C1OCC[C@H]1Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 3348177 BPKIHOOWUMCZJV-CQSZACIVSA-N 409.489 2.319 0 40 HEAB Cc1coc2cc3oc(=O)c(CCC(=O)N[C@@H]4CCS(=O)(=O)C4)c(C)c3cc12 4046396 YDPSBVMBGBNWIO-CYBMUJFWSA-N 403.456 2.392 0 40 HEAB biogenic Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)c2snc(C(N)=O)c2N)c1C 4185364 DDORUSWSBUQRMM-UHFFFAOYSA-N 415.519 2.147 0 40 HEAB COc1ccc([C@@H]2OC[C@H]3O[C@@H](OC)[C@@H](OCc4ccccc4)[C@@H](O)[C@@H]3O2)cc1 4357129 GCNYNGRGHGOIDD-RKYRPXKFSA-N 402.443 2.427 0 40 HEAB CN(CC(=O)Nc1ccc(N2CCCC2=O)cc1)S(=O)(=O)c1ccc(F)cc1 7641636 YOYHPKVCUKQLMW-UHFFFAOYSA-N 405.451 2.212 0 40 HEAB COc1ccc(OC)c(C2=NN(C(=O)/C=C/C(=O)O)[C@]3(C2)C(=O)Nc2ccccc23)c1 9134291 CTOLMDNHACWUCB-CZQLGGELSA-N 421.409 2.129 0 40 HEAB O=C(NC[C@@H]1CCCO1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 9337006 MXTWWINGCYNYLV-KRWDZBQOSA-N 421.563 2.370 0 40 HEAB O=C(Nc1nnc([C@H]2CCCO2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 10970509 AWWCWBJMAYDYQE-OAHLLOKOSA-N 406.464 2.348 0 40 HEAB O=C(Nc1nnc([C@H]2CCCO2)o1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 10971655 RWHVWYUJMVEAHE-OAHLLOKOSA-N 424.454 2.100 0 40 HEAB O=c1oc2cc(S(=O)(=O)N3CCOCC3)ccc2n1Cc1ccccc1Cl 11689666 DAYWBDGTVQLUEH-UHFFFAOYSA-N 408.863 2.317 0 40 HEAB CC(C)(C)c1cc(C(=O)N2CCC3(CC2)Nc2ccccc2S(=O)(=O)N3)[nH]n1 12142359 YPNHVDGXPKRRHY-UHFFFAOYSA-N 403.508 2.044 0 40 HEAB CCCCS(=O)(=O)N1CCN(c2nc3sc4c(c3c(=O)n2C)CCCC4)CC1 12323169 QMEBSZYDCSUTBF-UHFFFAOYSA-N 424.592 2.126 0 40 HEAB C[C@H](C(=O)Nc1cccc(F)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12781395 XYHAODANDNCRLV-MRXNPFEDSA-N 405.495 2.300 0 40 HEAB COc1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1C 13646393 NNEMGBMPYXMONL-UHFFFAOYSA-N 410.517 2.005 0 40 HEAB Cn1ncc2c(N3CCN(CC(=O)Nc4c(Cl)cccc4Cl)CC3)ncnc21 14813251 ZUCRHJGXTZDXHV-UHFFFAOYSA-N 420.304 2.431 0 40 HEAB Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(N3CCCC3=O)cc2)s1 15554206 BYMDFMCCJSOIAA-UHFFFAOYSA-N 400.456 2.339 0 40 HEAB Cc1nc(-c2cncnc2[C@@H]2CCN(S(=O)(=O)c3ccc(C)c(F)c3)C2)no1 19693870 NNFLEFIYZOKMLA-CYBMUJFWSA-N 403.439 2.461 0 40 HEAB CNC(=O)c1sc2ncccc2c1[C@@H]1CN(S(=O)(=O)c2ccccc2)CCO1 19703021 FTKGOOCVFNKJTQ-HNNXBMFYSA-N 417.512 2.418 0 40 HEAB COc1ccc(C2(C(=O)N3CCC[C@@H]3c3ncc(C(N)=O)c(C)n3)CCOCC2)cc1 19755193 NSXCFLJQUKSKSR-LJQANCHMSA-N 424.501 2.304 0 40 HEAB Cc1cc(C)n(-c2cc(C(=O)N3CC[C@H](c4ncc(C(N)=O)c(C)n4)C3)ccc2F)n1 19758097 OQWGDFBDDWPYBV-INIZCTEOSA-N 422.464 2.455 0 40 HEAB Cc1cccc(-n2cnc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)n1 20366247 UZQUHVJGNOXTDI-UHFFFAOYSA-N 405.458 2.262 0 40 HEAB COC(=O)C1CCN(C(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)CC1 20459917 CUAXJVKNAXXONO-UHFFFAOYSA-N 408.520 2.028 0 40 HEAB Cc1ccc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)NC(C)C)cc2)cc1C 22228715 XHXFAOSBONMGRE-UHFFFAOYSA-N 417.531 2.288 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)c(F)c1 23370270 PMAIZUSIHWVQSN-QZTJIDSGSA-N 404.530 2.195 0 40 HEAB CCc1nn2c(=O)cc(COC(=O)CCOc3ccc(C(C)=O)cc3)nc2s1 24204237 BBWINTNJVKLTQD-UHFFFAOYSA-N 401.444 2.428 0 40 HEAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(CC(=O)NCc2ccco2)CC1 24825657 WSIADZOOJKBJSI-IBGZPJMESA-N 405.882 2.081 0 40 HEAB C[C@@H]1Cc2cc(C(=O)N(C)C[C@@H]3COc4ccccc4O3)ccc2N1S(C)(=O)=O 32739242 CYBQHGVVFKPGRD-RHSMWYFYSA-N 416.499 2.309 0 40 HEAB O=C(CSc1nnc([C@@H]2CCS(=O)(=O)C2)o1)NC12CC3CC(CC(C3)C1)C2 32777684 CCWVFLZWRJHBOI-UDMGLPGGSA-N 411.549 2.149 0 40 HEAB O=S(=O)(c1ccc(Br)s1)N1CCN(C[C@@H]2CCCCO2)CC1 34887535 UKXBCORSVSVIPH-LBPRGKRZSA-N 409.371 2.386 0 40 HEAB COc1ccc(-c2cc(C(=O)N3CCC(C(N)=O)CC3)c3c(C)nn(C)c3n2)cc1 36615779 FPNHCIRQNBDZLF-UHFFFAOYSA-N 407.474 2.290 0 40 HEAB Cc1ccc(OCCN2C(=O)N[C@@](C)(c3ccc(S(C)(=O)=O)cc3)C2=O)cc1 42181106 ZWHDYLMFTRFPGD-FQEVSTJZSA-N 402.472 2.245 0 40 HEAB CCOC(=O)c1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(c5cc(C)on5)C(=O)[C@@H]24)O3)c1 42711823 BHVPIWQSEUYNDZ-FCQWJQKHSA-N 423.425 2.085 0 40 HEAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCC[C@H](c2nnc3ccccn23)C1 48235149 BBIKQIWHLDXDHC-INIZCTEOSA-N 424.505 2.080 0 40 HEAB Cc1cc(S(=O)(=O)N2CCO[C@@H](c3n[nH]cc3-c3ccnc(N)c3)C2)ccc1F 72391974 IVJDNYNIDFSZOC-QGZVFWFLSA-N 417.466 2.264 0 40 HEAB COc1ccc(-c2nc(CC(=O)N3CCN(C)C(=O)C3(C)C)cs2)cc1OC 79070950 QXDCIKPGKYNXNQ-UHFFFAOYSA-N 403.504 2.449 0 40 HEAB C[C@@H](c1cccc(F)c1)N1CCN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)CC1 95406906 LNANPOUEVBDTCZ-INIZCTEOSA-N 416.497 2.286 0 40 HEAB CCS(=O)(=O)[C@@](Cl)(I)[C@H](O)c1ccc(OC)cc1 96520201 PHHQVMCISIDMRU-MNOVXSKESA-N 404.653 2.491 0 40 HEAB CS(=O)(=O)[C@](Br)(I)[C@H](O)c1ccccc1F 96521012 FAHOSKHSKFKBOU-RKDXNWHRSA-N 423.041 2.387 0 40 HEAB O=c1c(CN2CCSCC2)coc(O)c1CN1CCO[C@H](c2ccccc2)C1 101374025 NCJXNRDIQRHUIC-IBGZPJMESA-N 402.516 2.468 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)COC)C2)cc1Cl 103220503 OTPOJEPYWJNGIG-KGLIPLIRSA-N 418.943 2.291 0 40 HEAB Cc1ccccc1OC[C@H](C)NC(=O)CCN1C(=O)c2ccccc2S1(=O)=O 219670289 PUFMPDZOQFDIHK-HNNXBMFYSA-N 402.472 2.113 0 40 HEAB COC(=O)c1cc2cc(NS(=O)(=O)c3ccc(OCC(N)=O)cc3)ccc2s1 223300120 AIOJWLPFINRKSM-UHFFFAOYSA-N 420.468 2.353 0 40 HEAB CCOc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)cc1 223860086 BIAQRRXGAPSCFX-UHFFFAOYSA-N 412.537 2.442 0 40 HEAB Cc1cc(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)ccc1N(C)S(C)(=O)=O 223886006 ZRCVCQLEXRDQQX-AWEZNQCLSA-N 424.544 2.285 0 40 HEAB CC(=O)N1CCc2cc(S(=O)(=O)NCc3nc(-c4cccs4)no3)ccc21 223913849 TUVMFYZEXOZRHA-UHFFFAOYSA-N 404.473 2.186 0 40 HEAB COc1ccc(CCC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1 224270807 CJIXBADGOBBMOT-UHFFFAOYSA-N 406.504 2.073 0 40 HEAB COc1ccc(CCNC(=O)[C@H]2[C@@H]3C(=O)N(C4CCCC4)C[C@@]34C=C[C@H]2O4)cc1C 248079132 IIHDWKBVIZJTSH-CTVDGRRTSA-N 410.514 2.387 0 40 HEAB O=C(c1c[nH]nc1[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCCC1 257302706 SDYRPCMJOLPHNX-AWEZNQCLSA-N 406.483 2.353 0 40 HEAB CC(=O)N[C@H]1CCCC[C@@]12CN(Cc1c(C)n(C)n(-c3ccccc3)c1=O)CCO2 306140811 VENNVLBNNMVINH-JTHBVZDNSA-N 412.534 2.134 0 40 HEAB C[C@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408654805 GVXVIESKTNHPCJ-PRNVEUERSA-N 404.850 2.241 0 40 HEAB COCCNC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O 409217249 UCMQFHSVAXQDLD-WDZFZDKYSA-N 405.259 2.498 0 40 HEAB Cc1ncsc1C(=O)N1CCO[C@@](COc2ccc(Cl)cc2)(CC(N)=O)C1 585283284 CYMCDHATEFFZON-SFHVURJKSA-N 409.895 2.271 0 40 HEAB CN1CCN(c2nc(O)c3c(n2)NC(=O)C[C@@H]3c2cccc(Br)c2)CC1 670416192 XNAUJHGBPLMVSK-CYBMUJFWSA-N 418.295 2.171 0 40 HEAB COc1ccc(S(=O)(=O)N2C[C@H]3CN(c4nccc(C)n4)C[C@@H]3C2)cc1Cl 1888879651 GLGOUSWXBQFZKL-ZIAGYGMSSA-N 408.911 2.204 0 40 HEAB CCn1cnc2c(N3C[C@@H]4CN(C(=O)c5ccc(N(C)C)cc5)C[C@H]4C3)ncnc21 1888918228 DDJUGWXKESIJJZ-IAGOWNOFSA-N 405.506 2.121 0 40 HEAB CSCC[C@H](C(=O)OCC(=O)N1CCCCCC1)N1C(=O)c2ccccc2C1=O 3297140 YMARKRRISUWAHR-QGZVFWFLSA-N 418.515 2.350 0 40 HEAB COC(=O)c1ccccc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C 3320914 UKIBZCSPDLDSKA-IBGZPJMESA-N 412.442 2.410 0 40 HEAB CCN(CC)C(=O)CS(=O)(=O)CC(=O)Nc1cc(OC)c(Cl)cc1Cl 4013225 DZMFOTSYIUSPFD-UHFFFAOYSA-N 411.307 2.224 0 40 HEAB Cc1ccccc1[C@@H]1C2=C(COC2=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 4496014 PDROJLDQOMWCRO-QGZVFWFLSA-N 401.422 2.262 0 40 HEAB O=C(NCCc1ccccn1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 6025246 FMHGHABJPRVLBO-UHFFFAOYSA-N 407.923 2.495 0 40 HEAB O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)NCc1ccc2c(c1)OCO2 6559646 CZJAIMJFUTZPQP-UHFFFAOYSA-N 420.454 2.324 0 40 HEAB COC(=O)c1ccc(C)c(NCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)c1 9220515 YLRMAVQMJILICB-UHFFFAOYSA-N 419.503 2.391 0 40 HEAB Cn1cc(C(=O)NCCc2ccccc2)c2[nH]c(=O)n(Cc3ccccc3)c(=O)c21 9821244 BKSVMRWCFSNHDR-UHFFFAOYSA-N 402.454 2.049 0 40 HEAB CN(Cc1ccccc1N1CCOCC1)C(=O)CCN1C(=O)COc2ccccc21 10901108 KVLIKEHWWXOEMP-UHFFFAOYSA-N 409.486 2.297 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1 10976181 WACYVFHLMPIMML-UHFFFAOYSA-N 423.513 2.482 0 40 HEAB COc1nn(C)cc1-c1nnc(SCC(=O)NCc2ccccc2Cl)n1C 12422602 VUEIJSJZOGNMRH-UHFFFAOYSA-N 406.899 2.286 0 40 HEAB Cn1ccnc1C(=O)c1ccc(NC(=O)C[C@H]2NC(=O)N(C3CCCCC3)C2=O)cc1 12428188 XTRILXWEYGCKIS-QGZVFWFLSA-N 423.473 2.233 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@@H](C)c3ccncc3)CC2)cc1 12545657 BNRIXTBXISYDPN-INIZCTEOSA-N 418.519 2.257 0 40 HEAB CS(=O)(=O)NCCc1ccc(C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)s1 14201649 MZUNXTPGJQUWAF-QGZVFWFLSA-N 422.528 2.017 0 40 HEAB COCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(OCC(N)=O)cc1 16741971 DSNIQQJMTVODHX-FQEVSTJZSA-N 422.437 2.239 0 40 HEAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NC3CC3)c12 16992994 WAYGRYIJUTYVGJ-CYBMUJFWSA-N 400.460 2.252 0 40 HEAB CCN1C[C@@H](C(=O)N2CCC[C@H]([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)C2)CC1=O 19526893 TUMZMKDHLWMHCW-YHUYYLMFSA-N 409.481 2.289 0 40 HEAB Cn1c(=O)c2c(ncn2CC(=O)c2[nH]c3ccccc3c2-c2ccccc2)n(C)c1=O 20102613 RIXDZZQREJYAOL-UHFFFAOYSA-N 413.437 2.465 0 40 HEAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](C(C)C)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 20611354 HYEGWQYYXAEAMH-PWSZPPJVSA-N 419.481 2.272 0 40 HEAB biogenic O=C(COc1ccc(Cl)cc1)N1CCN(Cc2nnnn2-c2ccccc2)CC1 23134195 ANGXJRURCKEBQR-UHFFFAOYSA-N 412.881 2.039 0 40 HEAB O=C(NCC(F)(F)F)[C@@H]1CCCN1S(=O)(=O)c1ccccc1Br 26872317 UBBYCIPUBULQDP-JTQLQIEISA-N 415.231 2.281 0 40 HEAB Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2nnn(Cc3ccccc3)c2n1 35315947 WQKBCGLSLJGFCY-UHFFFAOYSA-N 403.446 2.133 0 40 HEAB O=C(Nc1cccc(N2CCNC2=O)c1)c1sccc1S(=O)(=O)N1CCCC1 40108529 YZXFLKKLJJEWIF-UHFFFAOYSA-N 420.516 2.315 0 40 HEAB COc1cccc(CCCNC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c1 44906950 QTDWEJPSMFVFHT-HXUWFJFHSA-N 418.515 2.361 0 40 HEAB CCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2C(=O)N2CCCCC2)C1 58052323 URHYQBCLEBIMHN-INIZCTEOSA-N 407.536 2.313 0 40 HEAB C[C@@H](NC(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)Nc1nnc(C2CC2)s1 71335074 BPUXUJLIHKDZCQ-GFCCVEGCSA-N 418.498 2.413 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21)Nc1ccc(F)cc1 101165618 ZDQTVERLMUXYAC-JKSUJKDBSA-N 401.785 2.411 0 40 HEAB O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)N1CCC[C@H](c2nnc3ccccn23)C1 101859975 VFANGTIDDXJRNJ-YESZJQIVSA-N 409.490 2.001 0 40 HEAB Cc1nccn1CCCNC(=O)[C@@H]1CCC(=O)N1Cc1ccc(OC(F)F)cc1 223416786 UOBZLBFVRIVMQM-KRWDZBQOSA-N 406.433 2.490 0 40 HEAB COc1ccc(OCCNC(=O)[C@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)cc1 224006325 YMWQBTXKGAAOAO-AWEZNQCLSA-N 410.467 2.184 0 40 HEAB Cc1ccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1Cl 224162393 CNMSXKCMBJYWFU-GOSISDBHSA-N 424.906 2.371 0 40 HEAB CN(C)C(=O)CCNC(=O)C(C)(C)Oc1nn(-c2ccccc2)cc1Br 227160098 IDKBIELJEPWKDH-UHFFFAOYSA-N 423.311 2.387 0 40 HEAB CN(C)c1ncc2c(n1)[C@@]1(CCN(C(=O)c3ccc4c(c3)OCCCO4)C1)COC2 248122036 NKEAOTSMTKVCMZ-JOCHJYFZSA-N 410.474 2.018 0 40 HEAB O=C(N[C@@H]1CCS(=O)(=O)C1)C1(Cc2ccc(-c3ccncc3)cc2)CCOCC1 257342254 ZNUCAFCEHRXKAZ-HXUWFJFHSA-N 414.527 2.391 0 40 HEAB Cc1nc(COC[C@@H]2CCN(C)C3(C2)CN(S(=O)(=O)C(F)(F)F)C3)cs1 306126015 DJKKFSZEKXAUEO-GFCCVEGCSA-N 413.487 2.214 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cccc(NC(C)=O)c2)cc1 408598326 ZCMFUPWFEFDCSZ-CYBMUJFWSA-N 405.476 2.349 0 40 HEAB Cc1cccc(N2C[C@H](C(=O)Nc3ccc(C[C@H]4NC(=O)NC4=O)cc3)CC2=O)c1C 535830291 XTDWNLBLHNXYLB-SJLPKXTDSA-N 420.469 2.046 0 40 HEAB O=C(Cc1ccc(Cl)cc1)N1CC[C@](O)(CNCCc2ccccc2)[C@@H](O)C1 585284296 JMQVKLUBNYLGKM-UNMCSNQZSA-N 402.922 2.039 0 40 HEAB CN(C)S(=O)(=O)N1C[C@@H](c2ccccc2)[C@@]2(CCN(c3ccsc3)C2=O)C1 1251069487 DXQKNHVRKTURTE-PKOBYXMFSA-N 405.545 2.377 0 40 HEAB CC(C)(C)N1C[C@@H](NC(=O)CC2(N3Cc4ccccc4C3=O)CCOCC2)CC1=O 1565524179 DYJPATJYCJEADZ-KRWDZBQOSA-N 413.518 2.097 0 40 HEAB COc1ccc(CNC(=O)CCn2ccn3nc4c(c3c2=O)CCCC4)cc1OC 1853097826 QPTKZLGZEAZWNB-UHFFFAOYSA-N 410.474 2.099 0 40 HEAB Cc1nc2c(c(N3C[C@H]4CN(C(=O)c5cn(C)nc5C(F)F)C[C@H]4C3)n1)CCC2 1888875875 ZPZOOQGFJBTWMM-BETUJISGSA-N 402.449 2.153 0 40 HEAB COc1ccc(CC(=O)N2C[C@@H]3CN(c4nc(C)nc5c4CCC5)C[C@@H]3C2)cc1OC 1888900841 PFRXIUKLKQAABQ-HDICACEKSA-N 422.529 2.428 0 40 HEAB CC(C)CNc1nc2c(c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)n1C 838132 VXPRVOISBDOLNG-UHFFFAOYSA-N 420.311 2.312 0 40 HEAB CC(=O)Nc1cccc(NC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1 4479735 MBVJEHBXOWWVMF-INIZCTEOSA-N 410.430 2.343 0 40 HEAB COc1ccc(CN2CC3=C(C2=O)[C@@H](c2ccc(OC)c(OC)c2)NC(=O)N3)cc1 4854784 PBOMOTUUSAXLRV-HXUWFJFHSA-N 409.442 2.363 0 40 HEAB C/C=C/c1ccc(OCC(=O)OCC2=C(C(=O)OCC)[C@H](C)NC(=O)N2)c(OC)c1 6176543 ZWXUEXZTCFMIOS-IYNGYCSASA-N 418.446 2.169 0 40 HEAB O=C(CSc1nccn1-c1cccc(F)c1)NN1C(=O)NC2(CCCCC2)C1=O 6582930 LWVWKCADFOCWIB-UHFFFAOYSA-N 417.466 2.389 0 40 HEAB COc1ccc(C(=O)N(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1F 6984536 HUMSIVWSCLXCEQ-HNNXBMFYSA-N 409.483 2.279 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc2c(c1)OCCO2 7505372 SMOXWTMFXDPZKJ-UHFFFAOYSA-N 409.416 2.062 0 40 HEAB Cc1ccc(SCCNC(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)cc1 7834036 HVSSQPKUWWNBGA-UHFFFAOYSA-N 411.483 2.194 0 40 HEAB O=C(COC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1)Nc1cccnc1Cl 8036726 AUFQYBWRDHXRFB-HNNXBMFYSA-N 401.850 2.308 0 40 HEAB O=C(CSc1nnnn1C1CCCC1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 8133147 XCEPVVBULANVFF-MRXNPFEDSA-N 421.548 2.101 0 40 HEAB O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1=O)NCc1ccccn1 8990220 NNIOJLQPYVCGRE-IBGZPJMESA-N 423.448 2.262 0 40 HEAB CCc1ccc(C(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc1 9001506 PJYOYEZGGXKWHQ-UHFFFAOYSA-N 400.438 2.447 0 40 HEAB CCOCCn1c(=O)c2c(nc3n2CCCN3c2ccc(C)c(Cl)c2)n(C)c1=O 9156978 ZZBXEDRIOYCPDD-UHFFFAOYSA-N 417.897 2.437 0 40 HEAB Cc1nc(C)c(C(=O)O[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)s1 10144023 KWKHNUKWOYBHKB-MRVPVSSYSA-N 415.393 2.477 0 40 HEAB CCOc1ccc(CN2CCN(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)cc1 10897010 WPCNPJCAMGRTMU-UHFFFAOYSA-N 417.531 2.415 0 40 HEAB COc1ccc(CNC(=O)c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)cc1 12113107 UXAFFHRCBKBVED-UHFFFAOYSA-N 408.393 2.053 0 40 HEAB CC1CCN(S(=O)(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 12975403 PASMIMRTVHFXSU-UHFFFAOYSA-N 409.430 2.432 0 40 HEAB CCCCN(C(=O)COC(=O)CSc1ccccc1F)[C@H]1CCS(=O)(=O)C1 14199782 RUQPULJNZSHDES-AWEZNQCLSA-N 417.524 2.277 0 40 HEAB COc1ccc(Cn2c(=O)[nH]c(O)c([C@@H]3NCCc4c3[nH]c3ccccc43)c2=O)cc1 16956695 UDSNPDRITUGCKL-FQEVSTJZSA-N 418.453 2.016 0 40 HEAB biogenic C[C@H](NC(=O)C1CCCCC1)C(=O)N1CCC(O)(Cn2ccc3ncccc32)CC1 19077764 REUJJZHXTOIUHM-KRWDZBQOSA-N 412.534 2.475 0 40 HEAB O=C(Cc1ccccc1)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)C2CCC2)C3)C1 19370106 RSGOJAAHKWWCJM-SFHVURJKSA-N 420.513 2.013 0 40 HEAB COc1cccc(Cn2cc(NC(=O)c3ccnc(N4CCN(C)CC4)c3)cn2)c1 19662572 UPGZWWAELSKLAG-UHFFFAOYSA-N 406.490 2.339 0 40 HEAB Cc1cc(C(=O)N2CCc3nc(N4CCC[C@@H](C)C4)[nH]c(=O)c3C2)c2c(C)noc2n1 19662708 ZREPRDYFDBEIGB-GFCCVEGCSA-N 422.489 2.358 0 40 HEAB COc1cccc(-n2cc(C(=O)NCCN3CCOCC3)c3ccccc3c2=O)c1 20904512 YAMQQVSOYQKVHD-UHFFFAOYSA-N 407.470 2.061 0 40 HEAB Cc1ccc(C)c(NC(=O)CN2CCN(CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)c1 22932306 CHMYIDMMRHRRIJ-RTBURBONSA-N 400.567 2.364 0 40 HEAB Cn1c([C@H]2CCCN(S(C)(=O)=O)C2)nn(Cc2ccc(Cl)cc2Cl)c1=O 23141187 GXPLJUXWOBRHIT-LBPRGKRZSA-N 419.334 2.076 0 40 HEAB O=C(NC1CCCCC1)c1nnsc1NC(=O)N1CCN(c2ccccn2)CC1 25184150 QQNDAMMYNKIFSG-UHFFFAOYSA-N 415.523 2.350 0 40 HEAB O=C(O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)Nc3ccc4c(c3)CCC4)cc2)C1 32082481 RMCOHCMHTZTIFU-HNNXBMFYSA-N 400.456 2.414 0 40 HEAB Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 32561944 VBFVMUNUCWJPNS-KRWDZBQOSA-N 417.531 2.337 0 40 HEAB CN(CCC(=O)Nc1ccccc1C(=O)NC1CC1)Cc1nc2ccccc2c(=O)[nH]1 40024988 FPZYPHANGLZCAW-UHFFFAOYSA-N 419.485 2.276 0 40 HEAB Cc1c(NC(=O)NCc2cccnc2N2CCOCC2)c(=O)n(-c2ccccc2)n1C 40094858 SEEZSMWFBVWPDB-UHFFFAOYSA-N 422.489 2.038 0 40 HEAB COc1ccc2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3 48987909 RTZCWZOYUFFGKA-UHFFFAOYSA-N 421.453 2.305 0 40 HEAB COc1cc(CNC(=O)c2ccccc2N(C)S(C)(=O)=O)cc(OC)c1OC 55428364 DHFNJDQVWSVROX-UHFFFAOYSA-N 408.476 2.038 0 40 HEAB CCOC(=O)c1ccc(N2CCCN(C(=O)[C@@H](C)Sc3nncs3)CC2)nc1 58104675 BLJUBXPUZQQFPV-CYBMUJFWSA-N 421.548 2.329 0 40 HEAB CCN(CC)C(=O)CN1C(=O)N2CCCN=C2c2cnn(-c3ccc(OC)cc3)c21 72336703 QVOQVGSEHYCGPZ-UHFFFAOYSA-N 410.478 2.142 0 40 HEAB O=c1[nH]c2nc(NCc3ccc4c(c3)OCO4)ncc2c(=O)n1Cc1ccccc1F 90591745 NIKJDTAEKMGXSH-UHFFFAOYSA-N 421.388 2.008 0 40 HEAB O=c1[nH]c(N2CCC[C@@H](c3nncn3C3CC3)C2)nc2c1cnn2-c1ccccc1 95455201 HHHHDZXVVJWNRC-CQSZACIVSA-N 402.462 2.419 0 40 HEAB Cc1nc(S[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)[nH]c(=O)c1C 95464327 NKFDOSMMZZXACI-VIFPVBQESA-N 414.409 2.040 0 40 HEAB Cc1nc(S[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)[nH]c(=O)c1C 95464328 NKFDOSMMZZXACI-SECBINFHSA-N 414.409 2.040 0 40 HEAB O=C(Nc1nnn(Cc2ccccc2)n1)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 95997583 MQZHWYRYQHLKGU-QGZVFWFLSA-N 408.437 2.351 0 40 HEAB O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccc(S(=O)(=O)C(F)F)cc1 101127020 UJIIHFBIBPKADP-OKILXGFUSA-N 414.430 2.187 0 40 HEAB C[C@@H](Nc1ncc2c(=O)n(-c3ccc4c(c3)OCO4)c(=O)[nH]c2n1)c1ccccc1 102331746 RHJGNTMNUSINMS-GFCCVEGCSA-N 403.398 2.371 0 40 HEAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN([C@H](C)C(=O)Nc3ccccc3F)CC2)C1 104736631 YLKROSPFZBZSLF-KZNAEPCWSA-N 404.530 2.275 0 40 HEAB C[C@H](C(=O)NCCN1CCOCC1)N(Cc1ccccc1)C(=O)Cc1ccccc1 222764245 GKSFSVWEZDOSBB-HXUWFJFHSA-N 409.530 2.095 0 40 HEAB CCc1ccc(OCCNC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)cc1 223647609 JVQBBNKSFLCCLO-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB CCSc1nnc(NC(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)s1 224985787 LGBALVLOOTTXJL-UHFFFAOYSA-N 402.523 2.063 0 40 HEAB Cc1ccc(CN(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1 225017141 XZLUCKQNXJQEBN-UHFFFAOYSA-N 417.531 2.232 0 40 HEAB COc1ccc([C@@H]2[C@H](C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC(=O)N2C)cc1 257198924 LUMCXWNBZRTCQR-AYLOKRBSSA-N 421.497 2.022 0 40 HEAB CO[C@H]1c2c(ccc(C(=O)N3CCN(C)CC3)c2O)O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]12O 257203255 APFYYUSAVXSBHF-MIULDMEKSA-N 416.518 2.025 0 40 HEAB CN(CC1(O)CCN(c2ccnc3ccncc23)CC1)C(=O)CC(C)(C)CC(=O)O 257332688 XYGWVYKQAAXSFG-UHFFFAOYSA-N 414.506 2.311 0 40 HEAB CCOc1ccc(N([C@H](C)C(=O)Nc2nnc(SC)s2)S(C)(=O)=O)cc1 260790643 FOHVLWXXVHCQAU-SNVBAGLBSA-N 416.550 2.452 0 40 HEAB COc1ccc(NC(=O)c2nnc3n2C[C@@H]2CN(Cc4nccs4)C[C@H]2C3)cc1 306124427 BPNFUMXSYZETSI-KGLIPLIRSA-N 410.503 2.300 0 40 HEAB CN1C(=O)N/C(=C\c2cc(Br)cc(I)c2O)C1=O 409195966 XQLDENPGAYCDGJ-BAQGIRSFSA-N 423.004 2.282 0 40 HEAB O=C(CS(=O)(=O)c1ccc(N2CCCC2=O)cc1)N1CCc2sccc2C1 520616163 OYAOBXPQUSIEAS-UHFFFAOYSA-N 404.513 2.234 0 40 HEAB CN(C)CCN1C[C@@H](c2ccccc2)[C@]2(CN(C(=O)c3ccsc3)CCO2)C1=O 585107279 SDZNIGIXIUDJQT-SIKLNZKXSA-N 413.543 2.147 0 40 HEAB COc1ccc(C(=O)N2C[C@@H]3COCCN3C3(CN(CCC(C)(C)C)C3)C2)cc1 604381929 VSWFZICCSKNMTC-LJQANCHMSA-N 401.551 2.342 0 40 HEAB biogenic,in-vitro COC(=O)[C@](C)(Cc1ccc(F)cc1)NC(=O)COC1CN(C(=O)OC(C)(C)C)C1 1153420805 OMZRHZQJTGTPCP-NRFANRHFSA-N 424.469 2.052 0 40 HEAB CCOc1ccc2ccccc2c1C(=O)NCC1(OC)CCN(S(C)(=O)=O)CC1 1889272311 TYKLWGMJPCPCAR-UHFFFAOYSA-N 420.531 2.409 0 40 HEAB Cc1cc(C)c2[nH]c(CCC(=O)N(C)C[C@]3(O)CCN(c4ncccn4)C3)nc2c1 2037883894 BOXPVFWICKZMEK-JOCHJYFZSA-N 408.506 2.002 0 40 HEAB COc1ccc(NC(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)cc1 932315 FUPKSQKPUQLJSC-UHFFFAOYSA-N 401.448 2.419 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCN3CCCCC3)C2)cc1 3048441 OUSXANDKVXGBAQ-IBGZPJMESA-N 407.580 2.388 0 40 HEAB Cc1ccc2cc(CN(CCN(C)C)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2c1 4133453 ITWRDFCWHFGNKN-SFHVURJKSA-N 402.564 2.254 0 40 HEAB Cc1cccc(NC(=O)CSc2nc(C(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1 4139021 PJYATAODZMUWLO-UHFFFAOYSA-N 413.503 2.190 0 40 HEAB CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1ccco1 5321692 IFORQJGZWXLHDR-SFHVURJKSA-N 413.474 2.374 0 40 HEAB CC(C)N(C(=O)COC(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O)C(C)C 5364934 QDCMZCBGZQULES-QVKFZJNVSA-N 409.527 2.312 0 40 HEAB CCOC(=O)C1=C(CSc2nnc(Cc3ccccc3)n2C)NC(=O)N[C@@H]1C 5938694 AOQONGDRJTVHOC-GFCCVEGCSA-N 401.492 2.017 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccn3)C2)cc1C 6626645 CFBGEIAAWXVDTC-INIZCTEOSA-N 403.504 2.116 0 40 HEAB O=C(CN1C(=O)C(=O)N(CCc2cccs2)C1=O)N[C@H]1CCCc2ccccc21 8273591 GUQIIBIQSMISQM-KRWDZBQOSA-N 411.483 2.275 0 40 HEAB O=C(CSc1nnnn1-c1ccc(Cl)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1 8327892 MNRWNVKBRYNPAK-UHFFFAOYSA-N 401.839 2.216 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2oc3ccc(OC)cc3c2C)NC(=O)N[C@@H]1C 8388964 VYZNDHSWEJVUPU-LLVKDONJSA-N 402.403 2.425 0 40 HEAB COc1ccccc1CNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCC2)c1 8560343 DCHHKQCVHIEGKJ-UHFFFAOYSA-N 404.488 2.418 0 40 HEAB Cc1c(NC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)c(=O)n(-c2ccccc2)n1C 9042566 RNWBKZCWUNIRKW-UHFFFAOYSA-N 419.416 2.422 0 40 HEAB COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(O)[nH]c(=O)n([C@@H](C)c2ccccc2)c1=O 9130099 LGLPYAVKDHVDSW-APPDUMDISA-N 424.409 2.129 0 40 HEAB COc1cc(OC)c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1Cl 11360066 DLQDUPYIVBSUPH-UHFFFAOYSA-N 410.835 2.140 0 40 HEAB COc1cc2cc(N)c(C3CCN(C(=O)[C@@H]4CC(=O)N(C)C4)CC3)nc2cc1OC 12087963 ZRZNPABCWWUTMK-OAHLLOKOSA-N 412.490 2.019 0 40 HEAB C[C@@H](NC(=O)Cn1nc2n(c1=O)CCCCC2)c1nc2ccccc2n1C(F)F 12535882 AVPKKMAKMMNKGI-GFCCVEGCSA-N 404.421 2.393 0 40 HEAB O=C(Nc1ccc(Cl)cc1Cl)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12775744 GGIWZVBATQRNSO-SNVBAGLBSA-N 404.275 2.097 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2sc(-c3ccccc3)nc2C)NC(=O)NC1 12894345 KXZRRZBTQPERLW-UHFFFAOYSA-N 401.444 2.405 0 40 HEAB O=C(CSc1nnnn1-c1ccccc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13411004 KCYYIEQBPSFZRD-QGZVFWFLSA-N 422.470 2.048 0 40 HEAB Cc1occc1-c1nnc(SCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)o1 14137019 WUWLBMYFZIWCQZ-UHFFFAOYSA-N 419.463 2.262 0 40 HEAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O 14245481 ZYXFIXWPOPISLC-CQSZACIVSA-N 416.783 2.421 0 40 HEAB CSCC[C@H](NC(=O)c1ccco1)C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1 14933478 YELUBOJNTLTJPN-HNNXBMFYSA-N 414.487 2.026 0 40 HEAB CCN1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(C)c(Cl)cc2C)CC1 16789708 YZCMUYAPODZZSQ-KRWDZBQOSA-N 413.971 2.274 0 40 HEAB COc1ccccc1CCNC(=O)CCc1c(C)nn(-c2nc(C)cc(=O)[nH]2)c1C 16980385 WTOSNSFKQWIYEA-UHFFFAOYSA-N 409.490 2.181 0 40 HEAB COc1ccccc1N1C[C@@H](NC(=O)[C@H](Nc2nc(C)cc(C)n2)C(C)C)CC1=O 19118801 BXTKTNAUWOOCSS-OXJNMPFZSA-N 411.506 2.460 0 40 HEAB O=C(NCCCN1CCCCC1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 20488367 WMYJKUPUTZJCAR-UHFFFAOYSA-N 407.580 2.221 0 40 HEAB CCN1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)CC1 20528536 YNJGQJCAEDIECG-UHFFFAOYSA-N 407.580 2.483 0 40 HEAB Cc1cccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1 21785166 BARQXLUJKSVEDU-UHFFFAOYSA-N 418.515 2.133 0 40 HEAB C[C@@H](C(=O)NCc1ccc(F)cc1)N1CCN(CC(=O)Nc2cccc(F)c2)CC1 22913100 SNYMRJUDYVVLLP-INIZCTEOSA-N 416.472 2.226 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1 23108105 SZUAUIDHSVHFLX-GOSISDBHSA-N 408.495 2.495 0 40 HEAB CCc1c(C(=O)N2CCN(Cc3ccccc3F)CC2)cnn1-c1ccc(OC)nn1 24479262 FZKVRYCDJSVFOO-UHFFFAOYSA-N 424.480 2.330 0 40 HEAB COC(=O)c1ccc(Cl)c(NC(=O)CN(C)S(=O)(=O)c2cccs2)c1 25065829 GVQIMRPFBJMURB-UHFFFAOYSA-N 402.881 2.447 0 40 HEAB O=C(CSc1nncn1-c1cccc(Cl)c1)NCCc1nnc2ccccn12 25575943 OQWWCZKCUGIIPO-UHFFFAOYSA-N 413.894 2.414 0 40 HEAB CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccccc3F)CC2)cc1 27501840 IZCRXRPBHNDBHH-UHFFFAOYSA-N 405.495 2.015 0 40 HEAB O=C(CCn1nc(O)c2ccccc2c1=O)Nc1ccc(-c2nnnn2C2CC2)cc1 30672370 MUVLMMCWRKWJJX-UHFFFAOYSA-N 417.429 2.119 0 40 HEAB Cc1cc(Br)ccc1NC(=O)COC(=O)c1ccccc1OCC(N)=O 31685362 HXWSPNJENKBWQB-UHFFFAOYSA-N 421.247 2.417 0 40 HEAB CCCNC(=O)CN1CCN(C(=O)c2sc3nc(CC)nc(C)c3c2C)CC1 32710624 WSUIYKSFLZMMBL-UHFFFAOYSA-N 403.552 2.155 0 40 HEAB CCc1ccc([C@@H](CNC(=O)c2cnc3c(c2)c(=O)[nH]c(=O)n3C2CC2)N(C)C)cc1 32734776 UZPRZPDRFUWRTP-LJQANCHMSA-N 421.501 2.015 0 40 HEAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCc1cc(Cl)c2c(c1)OCO2 32850458 CBKDRWAOEOELRU-JTQLQIEISA-N 415.924 2.467 0 40 HEAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OC(C)=O)C2=O)o1 33741759 IBNXTILULHUKRI-ZROIWOOFSA-N 414.370 2.093 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3cccnc3Cl)CC2)c1 36329944 YBSCLSTUSAZFDP-UHFFFAOYSA-N 422.938 2.297 0 40 HEAB COc1ccccc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 36398694 CWVZYMHCGWDTJI-KRWDZBQOSA-N 417.531 2.170 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 38834499 LOXUMUITOZVWMD-SFHVURJKSA-N 418.471 2.337 0 40 HEAB Cc1cc2nn(CC(=O)Nc3ccccc3)c(=O)n2c(N2CCc3ccccc3C2)n1 57505894 MFDVBVODALHNLF-UHFFFAOYSA-N 414.469 2.401 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(Nc3ncc(C(N)=O)cc3Cl)CC2)cc1 58063640 DEAYCNMINQDKKE-UHFFFAOYSA-N 408.911 2.408 0 40 HEAB CC1CCN(c2ncc(S(C)(=O)=O)c(C3CCN(C(=O)C(C)C)CC3)n2)CC1 72335952 OFLKYGLAFMMARK-UHFFFAOYSA-N 408.568 2.478 0 40 HEAB Cc1nc(-c2ccccc2)sc1C(=O)NCCn1nc(-n2ccnc2)ccc1=O 77196982 MQUIQFNNXYPMNI-UHFFFAOYSA-N 406.471 2.291 0 40 HEAB CCOC(=O)c1sc(NC(=O)[C@H]2CC(=O)N(C)C2)nc1-c1ccc(OC)cc1 79484746 QIBWLHPLXDKWNJ-LBPRGKRZSA-N 403.460 2.412 0 40 HEAB Cc1sc2nc(CN3CCOCC3)nc(N3CCN([C@H]4CCOC4)CC3)c2c1C 89565267 SNWVXWMKZZEIRW-KRWDZBQOSA-N 417.579 2.051 0 40 HEAB CC(COC(=O)Cc1cn2ccccc2n1)COC(=O)Cc1cn2ccccc2n1 95406410 POSYLIIKLZOOAO-UHFFFAOYSA-N 406.442 2.490 0 40 HEAB CCN1C[C@@]2(CC1=O)CN(Cc1cnn(C)c1)CCN(C(=O)Nc1ccccc1)C2 96036255 XEBOWBSTNMRGEO-JOCHJYFZSA-N 410.522 2.008 0 40 HEAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCCCCCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 100542321 UJZZXCPUMDIVQI-AQFIUWLKSA-N 408.498 2.161 0 40 HEAB CC(=O)Nc1ccc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)NCc3ccccc3)[C@H]4C2=O)cc1 108235239 KPMOOWYJUJQXOS-YOEKFXIASA-N 417.465 2.248 0 40 HEAB Cc1cc(C(=O)NCc2cccc(CN3CCOCC3)c2)ccc1NS(C)(=O)=O 224727623 OEPKNJJIWXPFLZ-UHFFFAOYSA-N 417.531 2.129 0 40 HEAB CCOC(=O)Cc1ccc(NC(=O)CN(CCc2ccccc2)S(C)(=O)=O)cc1 226040061 GOWBMODJCWTSAM-UHFFFAOYSA-N 418.515 2.235 0 40 HEAB CN(C)c1ncc(CN2CCO[C@@H](c3cccc(-c4cccc(C(N)=O)c4)n3)C2)cn1 257227882 FRJNSVKEAZOGTN-OAQYLSRUSA-N 418.501 2.277 0 40 HEAB COc1ncccc1-c1ccc2c(c1)[C@H]1CN(Cc3cnn(C)c3)C[C@H]1S2(=O)=O 306138648 SDMXYPBPLYPRSV-UYAOXDASSA-N 410.499 2.246 0 40 HEAB O=C(NC[C@H](OCCO)c1cccs1)C(=O)Nc1ccc(OC(F)(F)F)cc1 575621367 NTFLCMNCUUPVIL-ZDUSSCGKSA-N 418.393 2.452 0 40 HEAB O=C(NC[C@H](OCCO)c1ccsc1)C(=O)Nc1ccc(OC(F)(F)F)cc1 575622224 XYYVZXNVYRGAAP-AWEZNQCLSA-N 418.393 2.452 0 40 HEAB Cn1cc([C@H]2[C@H](CNC(=O)c3ccc4c(c3)ncn4C)CC(=O)N2C(C)(C)C)cn1 583622963 MUSRHTIGJUUTNW-MGPUTAFESA-N 408.506 2.425 0 40 HEAB CC(C)CC(=O)N1CCCN(C(=O)c2cncnc2O)CCNCc2ccccc21 643557746 VTZAMRUTNDABDE-UHFFFAOYSA-N 411.506 2.197 0 40 HEAB O=C(NCc1ccc(F)cc1F)[C@H]1C[C@]2(CO1)CN(Cc1nccs1)CCO2 2056226271 OFKKEOSNOKWZBC-VQIMIIECSA-N 409.458 2.098 0 40 HEAB COC(=O)c1cc(NC(=O)CSc2nnc3ccccn23)cc(C(=O)OC)c1 939374 PJAUMGVFEBYBAD-UHFFFAOYSA-N 400.416 2.033 0 40 HEAB Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)ccc12 2621102 JVXBGIULNHKYQA-UHFFFAOYSA-N 423.377 2.237 0 40 HEAB O=C(NC(=S)N[C@H]1CCCC[C@@H]1NC(=S)NC(=O)c1ccco1)c1ccco1 3225860 IZQVJPHHTVMUJJ-RYUDHWBXSA-N 420.516 2.093 0 40 HEAB CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1C 3443829 RUGKXZYMERBCEQ-UHFFFAOYSA-N 402.403 2.010 0 40 HEAB COC(=O)[C@@H](C)n1c(=O)c2c(nc3n(-c4ccc(C)c(C)c4)c(C)c(C)n23)n(C)c1=O 4250787 HHRZLTOVNKERDA-OAHLLOKOSA-N 423.473 2.106 0 40 HEAB CCOC(=O)CN1C(=O)S/C(=C\c2cccc(OCC)c2OCC(=O)O)C1=O 4723484 YGBICKXPVLPUNL-JYRVWZFOSA-N 409.416 2.148 0 40 HEAB COc1ccccc1CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 4731539 FOXFRGQCRNNWJT-QGZVFWFLSA-N 404.488 2.334 0 40 HEAB Cc1occc1-c1nnc(SCC(=O)NC[C@H]2COc3ccccc3O2)n1C 4961169 MQTHKGXTYKCCSD-ZDUSSCGKSA-N 400.460 2.432 0 40 HEAB CC(C)Cc1ccc([C@H](C)NC(=O)Cn2cc(S(=O)(=O)N(C)C)ccc2=O)cc1 5918421 QEAGSTGWCKAJMS-INIZCTEOSA-N 419.547 2.175 0 40 HEAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)N1CCN(c2cccc(Cl)c2)CC1 7150021 FVUPTBVUCNDTKV-UHFFFAOYSA-N 404.898 2.243 0 40 HEAB CN(C)S(=O)(=O)c1ccc(NC(=O)c2cccc(CN3CCCC3=O)c2)cc1 8194083 VFGFGUGQVUOBMG-UHFFFAOYSA-N 401.488 2.312 0 40 HEAB NC(=O)C1CCN(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)CC1 8212281 IKGBNZFEBPHGAP-UHFFFAOYSA-N 415.515 2.250 0 40 HEAB O=C(Cn1nc(O)c2ccccc2c1=O)OCC(=O)c1ccc(Br)cc1 9032778 JKCCPTZJWTXEPQ-UHFFFAOYSA-N 417.215 2.291 0 40 HEAB COc1ccc(CNC(=O)C(=O)Nc2cc(C)nn2-c2nc(O)cc(C(C)C)n2)cc1 9038474 PJJMKHHENNAFCD-UHFFFAOYSA-N 424.461 2.063 0 40 HEAB Cc1cc(C)n(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)n1 9054321 ZRFJSVAVWXAPEY-INIZCTEOSA-N 410.565 2.169 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCOC(C)C)C2)cc1C 9225869 HHYZOWNZNLYRDI-KRWDZBQOSA-N 412.552 2.336 0 40 HEAB COc1cc(CNC(=O)C2CCN(C(=O)c3ccco3)CC2)cc(OC)c1OC 9888142 MVKBKSBKIJGASC-UHFFFAOYSA-N 402.447 2.474 0 40 HEAB Cc1ccc(CC(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 9986357 CXSOCVXJBNYDHC-UHFFFAOYSA-N 415.515 2.062 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)O[C@H](C)C(=O)N2CCCCC2)C(C)C)cc1 11488033 KLLMWOQDLJMKOT-AEFFLSMTSA-N 410.536 2.242 0 40 HEAB COc1ccc(CCS(=O)(=O)NCCN2CCN(c3ccccc3F)CC2)cc1 11900958 GZKALSQEMSWGNR-UHFFFAOYSA-N 421.538 2.118 0 40 HEAB CC(=O)N1CC2(CCN(C(=O)c3ccc(C(N)=O)cc3F)CC2)Nc2ccccc21 12086158 JTUWKNHVIHRPDN-UHFFFAOYSA-N 410.449 2.378 0 40 HEAB CS(=O)(=O)c1cnc(N2CCCC2)nc1C1CCN(C(=O)C2CCCC2)CC1 12133229 LFCFTTGJPNFTBO-UHFFFAOYSA-N 406.552 2.377 0 40 HEAB Cc1noc(C)c1C(=O)N1CCC(O)(Cn2cnc3sc(C)c(C)c3c2=O)CC1 12188645 MNWKVLUCRZSZOA-UHFFFAOYSA-N 416.503 2.347 0 40 HEAB CCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2Cc2ccc(Cl)cc2)n(C)c1=O 12231792 RAYFVAGPPMZRTH-UHFFFAOYSA-N 412.881 2.421 0 40 HEAB Cc1ccc2c(c1)/C(=c1/sc3n(c1=O)CN(c1ccc(Cl)cc1)CN=3)C(=O)N2 12602641 RXMYMJSEBMJMCE-MSUUIHNZSA-N 410.886 2.078 0 40 HEAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)c1ccc(NC(=O)C2CC2)cc1 12813569 WLXCXBYKZJOHMY-UHFFFAOYSA-N 401.488 2.215 0 40 HEAB C[C@H](C1CC1)N(CC(F)(F)F)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(C)C2=O 12913999 SYXWPQWGZIACHS-SNVBAGLBSA-N 412.364 2.259 0 40 HEAB C[C@@]1(NC(=O)COc2ccc3c(c2)OC2(CCCCC2)CC3=O)CCS(=O)(=O)C1 13727492 MMCBIPMVXCPALL-HXUWFJFHSA-N 421.515 2.427 0 40 HEAB Cc1nn(C)c(C)c1C[C@@H]1[C@H](O)c2ccccc2S(=O)(=O)N1Cc1cccnc1 13734865 HBMBMEDFPPMTJC-TZIWHRDSSA-N 412.515 2.281 0 40 HEAB CCc1[nH]c(C(=O)OCC(=O)NCCOc2cccc(C)c2)c(C)c1C(=O)OC 14168833 YIGZIQWDPRZXTC-UHFFFAOYSA-N 402.447 2.333 0 40 HEAB O=C(C[C@@H]1C=CCC1)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(C1CCOCC1)CC2 19014480 PJHRBTUYFGMKHG-OXQOHEQNSA-N 412.534 2.327 0 40 HEAB CCn1nc(C)c(NC(=O)Cn2nc3c4ccccc4nc(C4CC4)n3c2=O)c1C 19523859 KKQBRYMZBOQWGM-UHFFFAOYSA-N 405.462 2.394 0 40 HEAB COc1cccc(-c2cc(-c3cccnc3)nn2CCNC(=O)c2ccc(=O)[nH]n2)c1 19566622 IZFNHQDHDUJCLT-UHFFFAOYSA-N 416.441 2.134 0 40 HEAB C[C@H](C(=O)NCc1ccc(F)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 20112733 HNFOFJRSDPNZBL-CYBMUJFWSA-N 408.451 2.068 0 40 HEAB CC(C)Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1 20988839 HWRKZASTJCGWKA-UHFFFAOYSA-N 401.488 2.237 0 40 HEAB C[C@@H](NC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCN(C)CC1)c1ccccc1 22778680 YXXZAANTXFBFKZ-UTKZUKDTSA-N 412.509 2.108 0 40 HEAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cc(=O)c3ccccc3o2)C1=O 23946842 MQFZRGSUQBTWDU-QFIPXVFZSA-N 405.410 2.381 0 40 HEAB COc1ccc2cc(CNC(=O)NC[C@@H]([C@H]3CCOC3)N3CCOCC3)ccc2c1 26308077 WOGZUUHKUHKUNQ-UNMCSNQZSA-N 413.518 2.385 0 40 HEAB Cc1cc(NC(=O)[C@H](C)SCC(=O)N(C)Cc2ccc3c(c2)OCCO3)no1 27409617 ZJSVRKJQWALJPL-ZDUSSCGKSA-N 405.476 2.473 0 40 HEAB O=C(Cc1cn2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 32083536 UKPKVURWCPUXGY-UHFFFAOYSA-N 424.935 2.125 0 40 HEAB Cc1sc2c(c1C)c1nc(-c3ccccc3)nn1c(=O)n2CC(=O)N1CCOCC1 32091223 DKVKHOPYBZXPQL-UHFFFAOYSA-N 423.498 2.248 0 40 HEAB O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccccc1Cl 34857742 NWMCBRMMSYMAEW-LJQANCHMSA-N 415.877 2.263 0 40 HEAB CN1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)[C@H](c2ccccc2)C1 36734541 HXVKSZUKOLCVNJ-QUCCMNQESA-N 421.497 2.326 0 40 HEAB COc1ccc(CCNC(=O)NCCN2CCN(c3ccccc3F)CC2)cc1 38591036 DZYFGCIDCDBESY-UHFFFAOYSA-N 400.498 2.498 0 40 HEAB COC(=O)CNC(=O)N1CCc2[nH]cnc2[C@@H]1c1cc(Br)ccc1F 40287209 YLUULEPDPDFBBH-HNNXBMFYSA-N 411.231 2.141 0 40 HEAB O=C(O)c1cccc(NC(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2Cl)c1 41181989 NCQTUWFSJQIGSW-UHFFFAOYSA-N 408.819 2.357 0 40 HEAB COc1ccc(CNC(=O)Cn2nc(-c3ccc(OC)c(OC)c3)ccc2=O)cc1 44891222 VSPXKFZDCOUTMY-UHFFFAOYSA-N 409.442 2.253 0 40 HEAB COC(=O)c1ccc(NC(=O)Cn2nc(N3CCCC3)c3ccccc3c2=O)cc1 49007205 QPYWMMBNMBFKQA-UHFFFAOYSA-N 406.442 2.422 0 40 HEAB O=C(Cc1cccs1)NC1CCN(C(=O)c2cn(-c3cccc(F)c3)nn2)CC1 49406039 JLARMLGAYDPZLE-UHFFFAOYSA-N 413.478 2.431 0 40 HEAB CCS(=O)(=O)N1CCC(NC(=O)NCCc2ccccc2C(F)(F)F)CC1 54650153 PVQAZERGBCUJFB-UHFFFAOYSA-N 407.458 2.361 0 40 HEAB C[C@@H](CN1CCCC1=O)NC(=O)c1cccc(NC(=O)[C@@H]2Cc3ccccc3O2)c1 55815455 UMXCTYZDKUUKBI-YWZLYKJASA-N 407.470 2.370 0 40 HEAB CC(C)(CNC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)c1ccc2c(c1)OCO2 60214819 WFMXNAMDXGVORJ-UHFFFAOYSA-N 416.499 2.445 0 40 HEAB CC1CCC(NS(=O)(=O)CC(=O)N[C@H]2CCCN(Cc3ccccc3)C2)CC1 60370498 QZLYRMQVTKNLTO-UUKMXZOPSA-N 407.580 2.265 0 40 HEAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(CC)CC4)ccn3n2)cc1 67262492 WSVOQETWQLDCRJ-UHFFFAOYSA-N 423.517 2.116 0 40 HEAB COc1ccc(C(=O)NCc2cc(C(=O)O)c(C)o2)cc1S(=O)(=O)NC(C)(C)C 95970443 CLUNYHZPHXLEJX-UHFFFAOYSA-N 424.475 2.302 0 40 HEAB O=C(c1ccccc1)N1CCC[C@@H](S(=O)(=O)N2CCC(N3CCCC3)CC2)C1 95999982 PUUASLKNKKSILT-HXUWFJFHSA-N 405.564 2.181 0 40 HEAB COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@@]2(CC(=O)O)C(=O)O)cc1OC 96318840 MAGNECABSRZVDU-YVEFUNNKSA-N 411.457 2.237 0 40 HEAB CCOc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cccc(OC)c4)[C@@H]3C2=O)cc1 101166203 IWGMNONXXUIIGH-OALUTQOASA-N 423.429 2.026 0 40 HEAB COc1ccc(CCNC(=O)CCC(=O)NCc2ccc3c(c2)OCO3)cc1OC 199419053 IBOGNWHFOGTFBA-UHFFFAOYSA-N 414.458 2.188 0 40 HEAB COc1ccc(S(=O)(=O)Nc2c(C)nc(N3CCOCC3)nc2C)cc1Cl 206719173 OJUGMNCNKYRPMB-UHFFFAOYSA-N 412.899 2.393 0 40 HEAB COc1ccc(S(=O)(=O)NCCOc2ccc(C)cc2)cc1N1CCCC1=O 216325823 LHULKXVNERHWJR-UHFFFAOYSA-N 404.488 2.488 0 40 HEAB CCOC(=O)C1(C(=O)OCC)[C@@H](c2ccc(Br)cc2)[C@H]1S(C)(=O)=O 218191207 MQKSLHWPRLZQNB-QWHCGFSZSA-N 419.293 2.072 0 40 HEAB COc1ccc(OC)c(N([C@@H](C)C(=O)NCCc2ccccc2)S(C)(=O)=O)c1 220205402 JHLZUIQVJAKPLK-HNNXBMFYSA-N 406.504 2.217 0 40 HEAB COC(=O)CN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1ccc(OC)c(C)c1 224652651 YUROWAGOBFPYFN-UHFFFAOYSA-N 421.471 2.467 0 40 HEAB CNC(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2cccc(N3CCOCC3)c2C)C1 257299013 ROIVHAHTDNIQPV-XMMPIXPASA-N 422.529 2.147 0 40 HEAB CCN(CC)C[C@@H]1CC2(CCN(S(=O)(=O)c3ccsc3C(=O)OC)CC2)O1 503853255 XVPSVFYGWBXCNB-AWEZNQCLSA-N 416.565 2.189 0 40 HEAB CCOCC(=O)N1CCO[C@]2(CCCCc3ccccc3OCCN(CC)C2=O)C1 643556525 LKFNGJYWZGYBQY-HSZRJFAPSA-N 418.534 2.274 0 40 HEAB COc1ccc(-c2ncnc(N3CC(N(C)C(=O)NC4CCOCC4)C3)c2F)cc1 1775974884 VNCIKSFCTSARGH-UHFFFAOYSA-N 415.469 2.300 0 40 HEAB CCn1cc(C(=O)NCc2cn(Cc3ccccc3F)nn2)c(=O)c2ccc(C)nc21 1888997699 YVYQFXCRGSNKMJ-UHFFFAOYSA-N 420.448 2.434 0 40 HEAB O=C(NCc1ccccc1)[C@H]1C[C@@H](NC2CCOCC2)[C@H](c2cnc(C3CC3)[nH]2)[C@@H]1O 2332241889 BRVHLHHHVGFVEQ-YVNJGZBMSA-N 424.545 2.205 0 40 HEAB CN(C[C@H]1COC2(CN(C(=O)c3cccc(F)c3)C2)CS1(=O)=O)C1CCCCC1 2332242959 MWFLBDVRHCCYNO-IBGZPJMESA-N 424.538 2.098 0 40 HEAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCc2ccccc2C1 800760 OVEIJPDLYUNVME-UHFFFAOYSA-N 400.500 2.435 0 40 HEAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccc3c(c2)OCCO3)cc1 2422661 YPBJPYCBXLCLJU-UHFFFAOYSA-N 419.437 2.475 0 40 HEAB COCCCN(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc(F)cc1 2640472 XDSAPOZUPCQGCR-UHFFFAOYSA-N 406.479 2.442 0 40 HEAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)NCC(F)(F)F 3425643 HTAQQCMHZRIMHA-UHFFFAOYSA-N 422.425 2.087 0 40 HEAB C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C#N)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 4027006 BAOMKOXOVLCSLQ-HZXDTFASSA-N 401.503 2.223 0 40 HEAB biogenic COc1cc2nc(CCN3CCN(c4ccccc4OC)CC3)[nH]c(=O)c2cc1OC 4214134 CSNKNIWBSXUJRO-UHFFFAOYSA-N 424.501 2.314 0 40 HEAB in-man CC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCC3)cc1 4851681 DUEPZCMRDQTGAW-UHFFFAOYSA-N 414.531 2.227 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)N3CCCC3=O)n2C[C@@H]2CCCO2)cc1 5021260 ZSSAXXPURFVSQI-INIZCTEOSA-N 416.503 2.374 0 40 HEAB COc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 5277701 HFOQRQWGTCIWPX-QGZVFWFLSA-N 407.463 2.429 0 40 HEAB CCc1ccc(C(=O)[C@@H](C)OC(=O)CNC2=NS(=O)(=O)c3ccccc32)cc1 6101088 TWGKSQVQTPXUEB-CYBMUJFWSA-N 400.456 2.102 0 40 HEAB CCCNS(=O)(=O)c1ccc(OCC(=O)NCCc2ccc(OC)cc2)cc1 6880406 CQVKWSDCJOGPAX-UHFFFAOYSA-N 406.504 2.121 0 40 HEAB CCCNC(=O)[C@@H](C)NC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1 7227555 KZXIRPQQBKUVSW-OAHLLOKOSA-N 403.504 2.440 0 40 HEAB O=C(NCc1nnc2ccccn12)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 7898622 SHEIKGSFAFUNGG-UHFFFAOYSA-N 413.503 2.224 0 40 HEAB O=C(CSc1nnnn1Cc1cccs1)N1CCN(c2ccccc2F)CC1 9112869 GPVUGSVNTRYSSX-UHFFFAOYSA-N 418.523 2.363 0 40 HEAB CCc1ccc2c(c1)[C@]1(SC(NC(C)=O)=NN1C(C)=O)C(=O)N2Cc1ccncc1 9422655 XGJGCKPPGCXSAJ-NRFANRHFSA-N 423.498 2.346 0 40 HEAB CCN1CCOc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc2C1=O 9828194 VYGRSRWSSAJLLQ-UHFFFAOYSA-N 406.460 2.359 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)Nc2cc(OC)ccc2OC)Oc2ccccc21 10009103 NTFZIKLZATVHSA-GOSISDBHSA-N 406.460 2.260 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@H](c2cccc(F)c2)n2nnnc2N1 10231882 GPXKVHNGGFNUJJ-KRWDZBQOSA-N 409.377 2.146 0 40 HEAB Cc1ccccc1Cn1c2c(=O)[nH]c(=O)n(C)c2n2c(-c3ccc(F)cc3)nnc12 10964942 MFZLFRKLPINQLU-UHFFFAOYSA-N 404.405 2.234 0 40 HEAB Cc1nonc1CC(=O)N[C@@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)C(C)C 12145732 REGFJTZDZSSEPV-SFHVURJKSA-N 417.416 2.263 0 40 HEAB Cc1nc2nc(SCC(=O)N(C)Cc3ccsc3)nn2c(C)c1CC(=O)O 12895493 JVRHGIQCBOZWLW-UHFFFAOYSA-N 405.505 2.180 0 40 HEAB O=C(CCn1ncc(=O)c2ccccc21)N1CCN(Cc2ccc3c(c2)CCO3)CC1 12993142 OQNGUFXFJVJYIP-UHFFFAOYSA-N 418.497 2.066 0 40 HEAB COC(=O)C1CCN(C(=O)[C@H](C)N2c3cccc4cccc(c34)S2(=O)=O)CC1 13648964 OCNLHOUFODNNKC-ZDUSSCGKSA-N 402.472 2.149 0 40 HEAB CSCC[C@H]1N[C@]2(C(=O)Nc3ccc(C)cc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12 15957340 HGEBMVUMLBLGLT-QLDGJZPUSA-N 413.543 2.411 0 40 HEAB biogenic Cc1cccc(NC(=O)CN(C)C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c1C 18040985 YZRHRPFOWFKLOS-UHFFFAOYSA-N 414.506 2.201 0 40 HEAB C[C@@H](Oc1cccc(F)c1)C(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 19079130 IEPXHOCAJWLBKF-OAHLLOKOSA-N 410.449 2.174 0 40 HEAB COc1cccc(CC(=O)N2CCN(Cc3cc(-c4ccncc4)nn3C)CC2)c1 19289054 OIWQVIVJBSKHHR-UHFFFAOYSA-N 405.502 2.378 0 40 HEAB Cc1nc(CC(=O)O[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cs1 21231783 AJXUWFOMKZEGKX-ZDUSSCGKSA-N 414.487 2.362 0 40 HEAB COC[C@H](C)NC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 22232844 XDRWUSGGICYGQG-HNNXBMFYSA-N 424.494 2.322 0 40 HEAB CN(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 22516141 QQSVTWZPXOYYRK-UHFFFAOYSA-N 410.879 2.493 0 40 HEAB CCOc1cccc(CNC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1 22518921 YBTAZQSMIJWHRP-UHFFFAOYSA-N 418.515 2.177 0 40 HEAB Cc1cccc(NC(=O)CN2CCN(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)c1C 22930795 BJTHOELULFDKSV-HDICACEKSA-N 400.567 2.364 0 40 HEAB COc1cccc([C@@H](CNS(=O)(=O)CCc2ccccc2)N2CCOCC2)c1 23108030 SYTIEYSMBFQCGB-OAQYLSRUSA-N 404.532 2.231 0 40 HEAB CCOc1ccc(C(=O)COC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 23653073 UVVPWLYKQZMBDD-UHFFFAOYSA-N 402.447 2.312 0 40 HEAB CCOC(=O)N1CCN(C[C@H]2C(=O)O[C@@H]3CC4=CCC[C@@H](C)[C@@]4(C)[C@H](O)[C@H]23)CC1 26772186 PGYFRFCVPWSCKX-DLBZJQHMSA-N 406.523 2.046 0 40 HEAB CCCNC(=O)CSc1nc2ccc(Br)cc2c(=O)n1C[C@@H](C)O 32947237 BSWFRNYSBMUFAC-SNVBAGLBSA-N 414.325 2.158 0 40 HEAB C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 37399353 WFJGRQBEZYYVIN-AWEZNQCLSA-N 416.478 2.130 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)N(C(=O)c2ccco2)CC3)CC1 38943813 HKHKLHWGTFRWHO-UHFFFAOYSA-N 417.487 2.093 0 40 HEAB COc1cc([C@H](C)NC(=O)CCSCC(N)=O)ccc1OCc1ccncc1 40145830 KMKGALBPXLPJJG-AWEZNQCLSA-N 403.504 2.455 0 40 HEAB O=C1C[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)c2c(nc(N3CCCC3)[nH]c2=O)N1 40286765 HPTCKOGMJYNLSW-SNVBAGLBSA-N 405.817 2.227 0 40 HEAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N[C@@H]1CCCN(c2ncccn2)C1 46422976 DHEKCCRDRFMNAO-GFCCVEGCSA-N 415.803 2.096 0 40 HEAB CS(=O)(=O)N[C@@H]1CCCN(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C1 52669146 MHRNSSVXJGHWRX-LLVKDONJSA-N 413.849 2.311 0 40 HEAB Cn1c(=O)c2c(c(-c3ccccc3)cn2C)n(CC(=O)Nc2cccc(F)c2)c1=O 67235366 JWNQWTPSYWKWOU-UHFFFAOYSA-N 406.417 2.484 0 40 HEAB COc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)c2C)cc1 67322797 PPPXODNFOGWATP-UHFFFAOYSA-N 409.402 2.215 0 40 HEAB Cc1nn(C)cc1C(=O)N[C@@H]1CCc2ccc(S(=O)(=O)NC3CCCC3)cc21 72345781 VYILVXPPTPKLAM-LJQANCHMSA-N 402.520 2.367 0 40 HEAB COc1ccc2c(ccn2CCNC(=O)CCCc2nnc3ccc(OC)nn23)c1 79479621 YCNBEDZTOILFHF-UHFFFAOYSA-N 408.462 2.235 0 40 HEAB O=C(CN1CCC(OCCCO)CC1)N1N=C(c2ccco2)C[C@H]1c1ccco1 84429597 KAUYTVBMLOGPEE-SFHVURJKSA-N 401.463 2.414 0 40 HEAB CCN1CC[C@]2(CN(CCOC)CC23CCN(C(=O)c2ccsc2)CC3)C1=O 96262792 TVAKIQMMKFIVLU-NRFANRHFSA-N 405.564 2.171 0 40 HEAB Cc1nc(-c2cccc(NC(=O)CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)c2)n[nH]1 108072998 XOCZIMGQJQIMDH-JOCHJYFZSA-N 416.441 2.112 0 40 HEAB COC(=O)c1cc(S(=O)(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)ccc1C 223889000 RTZDLAKVIGVFHI-CYBMUJFWSA-N 411.501 2.225 0 40 HEAB COc1ccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)cc1N1C(=O)CCC1=O 225137166 KBPADDYMENIPFD-ZDUSSCGKSA-N 400.456 2.489 0 40 HEAB Cc1cccc(CCCNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 225559951 GMKFSLGYIWIXIL-UHFFFAOYSA-N 402.516 2.379 0 40 HEAB CCOc1cc(CNS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)ccc1OC 225665236 IOYPWDGEFINNJH-UHFFFAOYSA-N 414.509 2.018 0 40 HEAB COC(=O)c1ccc(NC(=O)C(=O)NC[C@@](O)(c2ccsc2)c2ccco2)cc1 240104244 UMWOUVXSXGHLIW-HXUWFJFHSA-N 414.439 2.119 0 40 HEAB CCc1cccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@@H](O)[C@H]2NC(C)=O)c1 245241340 AOXLQHNMFWGYAA-NURQPWONSA-N 413.470 2.333 0 40 HEAB Cc1nn(C)c(Cl)c1S(=O)(=O)N1C[C@@H]2[C@@H](CCC[C@@]2(O)c2cccnc2)C1 248019609 HLZCBYGVBQGGJK-JCKWVBRZSA-N 410.927 2.085 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)NCCOc2ccccc2C)Oc2ccccc21 260853266 WHXRHTIJHDIREI-LJQANCHMSA-N 404.488 2.107 0 40 HEAB Cc1cccc(CN2CC[C@@]3(CCn4c3nn(Cc3csc(C)n3)c(=O)c4=O)C2)c1 306135481 OSGGDCUMXZOMAZ-JOCHJYFZSA-N 423.542 2.074 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1cccc2ccccc12 408652843 DCJSELBQRRJTJH-PBFVBANWSA-N 404.422 2.129 0 40 HEAB COc1ccc(N([C@@H](C)C(=O)NCCSCc2ccco2)S(C)(=O)=O)cc1 408920377 FJNBNRMXIHQPJM-AWEZNQCLSA-N 412.533 2.492 0 40 HEAB O=C(CN1CCN(c2cccc(Cl)c2)C1=O)N1CC[C@@H](Oc2ccncn2)C1 575611127 ULEHVAVMOXDXDV-MRXNPFEDSA-N 401.854 2.052 0 40 HEAB Cn1nccc1/C=C/C(=O)N1CCC[C@H](Cc2cnc(Nc3ccccn3)cn2)C1 585292417 LYTVZZFCCJICPJ-IWAYRVGRSA-N 403.490 2.843 0 40 HEAB NC(=O)[C@@H]1CCCN(Cc2cccc(CNC(=O)N3CCC[C@@H](n4ccnc4)C3)c2)C1 594991441 SCRQEACOIJHCNO-NHCUHLMSSA-N 424.549 2.127 0 40 HEAB O=C(O)CCc1ccc2c(c1)CN(Cc1ncc[nH]1)CC(=O)NCCCCCO2 643572257 DDXMVEAZTDTEFX-UHFFFAOYSA-N 400.479 2.108 0 40 HEAB CN(Cc1ccc(Cl)c(S(N)(=O)=O)c1)C[C@]1(O)CCN(Cc2ccccc2)C1 1658649498 VIJCJMUKGHBQIN-HXUWFJFHSA-N 423.966 2.056 0 40 HEAB COc1ccc(-c2ncnc(N3CCN(C(=O)c4cc(C)nn4C)CC3)c2F)cc1 1775974017 ALKLMTAAUZMZPD-UHFFFAOYSA-N 410.453 2.296 0 40 HEAB O=S(=O)(Cc1ccccc1Cl)NCC1(N2CCSCC2)CCOCC1 1888867041 DVPKWMQDBOXGQE-UHFFFAOYSA-N 404.985 2.357 0 40 HEAB CCOc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 3022400 SCJMIWMHNRNBKB-UHFFFAOYSA-N 408.451 2.498 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 3882055 PLBHSZGDDKCEHR-QWRVLHCVSA-N 416.514 2.374 0 40 HEAB biogenic COCCCNC(=S)N(CCN(C)C)Cc1cc2c(C)ccc(C)c2[nH]c1=O 4133523 VCWIVHPNDHJSKC-UHFFFAOYSA-N 404.580 2.420 0 40 HEAB CCn1c(=O)c2c(nc3n2CCCN3c2ccc(Br)cc2)n(C)c1=O 4249228 ROALGJNMARKLOX-UHFFFAOYSA-N 404.268 2.221 0 40 HEAB Cc1ccccc1Cn1c(=O)c2c(nc3n(C[C@@H]4CCCO4)c(C)c(C)n23)n(C)c1=O 4386523 JBBDCUNUOWYWOR-SFHVURJKSA-N 421.501 2.302 0 40 HEAB COC(=O)C1=C(CSc2nnc(C)s2)NC(=O)N[C@H]1c1ccc(OC)cc1 5018340 BMAIJRGXLBGNBA-AWEZNQCLSA-N 406.489 2.428 0 40 HEAB CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H]3CCOC3=O)CC2)cc1 6509977 JUYQDFVOPHCFQR-QGZVFWFLSA-N 409.504 2.244 0 40 HEAB Cc1ccc(C(=O)NCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)s1 6625866 GIHLUKQGGUBIBB-UHFFFAOYSA-N 415.471 2.093 0 40 HEAB C[C@H](NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)c1ccc2c(c1)OCCO2 8156079 QEALUKSQDVOABC-LFVRLGFBSA-N 421.453 2.029 0 40 HEAB COc1ccc(S(=O)(=O)Cc2nnnn2-c2ccc(Br)cc2)cc1 9306466 OFABTRNQUQPBPH-UHFFFAOYSA-N 409.265 2.407 0 40 HEAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(F)c3)n2N)cc1 9800934 UTZTUEFYAFCPDY-UHFFFAOYSA-N 401.423 2.315 0 40 HEAB C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1)c1ccc(S(C)(=O)=O)cc1 10968280 AJDMEERNTHPADJ-ZFWWWQNUSA-N 404.463 2.460 0 40 HEAB O=C(COC(=O)COc1ccc2c(c1)CCC2)NCCc1ccc2c(c1)OCCO2 11505295 VYLPOSZMORLVOC-UHFFFAOYSA-N 411.454 2.227 0 40 HEAB O=C(CCc1ccc(F)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12617992 PCVGNQVIXLBOOM-UHFFFAOYSA-N 400.479 2.172 0 40 HEAB Cc1cc(S(=O)(=O)NCc2cccnc2)c(C)n1S(=O)(=O)c1ccccc1 13585884 XCAPGAOHVODCNL-UHFFFAOYSA-N 405.501 2.215 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCCN1CCCCCC1 13669505 DWBHROUQGXIVCC-UHFFFAOYSA-N 423.579 2.476 0 40 HEAB CCOC(=O)c1cn[nH]c1S(=O)(=O)Nc1ccc(NC(=O)c2ccco2)cc1 15862603 NCUVLZISHYLLQL-UHFFFAOYSA-N 404.404 2.233 0 40 HEAB O=C(NCc1ccccn1)c1cc(S(=O)(=O)NC2CC2)ccc1Br 17167995 HYAKPYLDQIWRRC-UHFFFAOYSA-N 410.293 2.215 0 40 HEAB C[C@@H]1C[C@@H](C)CN(CCCNC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)C1 20244474 OSSLXEQKYNGJCP-IAGOWNOFSA-N 410.584 2.027 0 40 HEAB CS(=O)(=O)N1CCCc2cc(C(=O)Cn3ncc(Cl)c(Cl)c3=O)ccc21 21199139 LIABCYMARWRDBH-UHFFFAOYSA-N 416.286 2.145 0 40 HEAB CNS(=O)(=O)Cc1ccc(CNC(=O)[C@@H]2COc3ccc(Cl)cc3C2)cc1 25840993 AGKJFSCJCOWVLV-INIZCTEOSA-N 408.907 2.257 0 40 HEAB CC(C)NS(=O)(=O)c1cccc(CNC(=O)c2cncc(Br)c2)c1 30444604 HFGYYNVUTZKHCZ-UHFFFAOYSA-N 412.309 2.461 0 40 HEAB NS(=O)(=O)Nc1cccc(NC(=O)COc2ccc(F)cc2Br)c1 32754147 BDFMHSTWHWLOPN-UHFFFAOYSA-N 418.244 2.221 0 40 HEAB Cc1nc(C2(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CCCC2)no1 32901899 AWZOPRKMIJPGAH-UHFFFAOYSA-N 404.492 2.362 0 40 HEAB Cc1ccc(F)cc1NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C 32946573 YKWFJUCRLGHZNB-UHFFFAOYSA-N 408.480 2.399 0 40 HEAB C[C@@H](C(=O)NCc1ccc(C(=O)N2CCN(C)CC2)cc1)n1cnc2ccccc21 40111529 COUDPROESQXHTJ-KRWDZBQOSA-N 405.502 2.301 0 40 HEAB COc1ccc(-c2csc(NC(=O)NC[C@H]3CCS(=O)(=O)C3)n2)cc1OC 43362526 RFYLICVYPUMWCX-LLVKDONJSA-N 411.505 2.384 0 40 HEAB C[C@H](C(=O)Nc1ccc2c(c1)OCCCO2)S(=O)(=O)Cc1noc(C(C)(C)C)n1 48235426 XTNPXRYBBMWGPN-GFCCVEGCSA-N 423.491 2.470 0 40 HEAB C[C@@H](c1ccccc1)N1CC[C@H](NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)C1 54224649 MRCZQNGIAVWYJZ-WMZOPIPTSA-N 406.486 2.032 0 40 HEAB CN(C)CCN(Cc1ccc(F)cc1)C(=O)NCCc1nnc2n1CCCCC2 56828169 POJZNVZJCDSAIX-UHFFFAOYSA-N 402.518 2.460 0 40 HEAB COC(=O)c1cccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 59251167 VARMNDIAOLOQBY-UHFFFAOYSA-N 420.462 2.149 0 40 HEAB O=C(CN1CCC2(CC1)NC(c1ccccn1)=NO2)NCc1ccc(F)cc1Cl 67317506 MEEDNTCESNOMCE-UHFFFAOYSA-N 417.872 2.264 0 40 HEAB CC(C)(C)OC(=O)N1CCN(C(=O)Nc2cccc(Cn3cccnc3=O)c2)CC1 69618818 SETQPDDIJHWHJQ-UHFFFAOYSA-N 413.478 2.376 0 40 HEAB CN1C(=O)CO[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]1c1ccccc1F 72241535 QYMAVTHQKWVFJF-YADHBBJMSA-N 411.477 2.068 0 40 HEAB CC(C)[C@H](NC(=O)CN1CCN(CCCCO)CC1)c1ccc2c(c1)OCCCO2 72308783 GUZCLJFXEOUDHR-QHCPKHFHSA-N 419.566 2.051 0 40 HEAB Nc1ccc(S(=O)(=O)N(c2nccs2)S(=O)(=O)c2ccc(F)cc2)cc1 96345789 SCHNUETZMFUDED-UHFFFAOYSA-N 413.477 2.449 0 40 HEAB Cc1cccc(CN2CCn3c(nn(Cc4nc(-c5ccsc5)no4)c3=O)C2=O)c1 98213104 LQDKTEOEESEFNX-UHFFFAOYSA-N 422.470 2.169 0 40 HEAB O=C(COC(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)cc1 102902363 BWQFCTRSCNPGMJ-GNTOHDJUSA-N 404.850 2.243 0 40 HEAB C[C@@H](C(=O)OCC(=O)Nc1cccc2c1N=S=N2)N1C(=O)[C@H]2CCCC[C@H]2C1=O 103060240 HSRQJLOJMAHVSW-SDDRHHMPSA-N 416.459 2.458 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(N2C(=O)CSC2=O)CC1 206984501 GVFSUPAYUVZCQB-UHFFFAOYSA-N 404.897 2.197 0 40 HEAB Cc1cc(S(=O)(=O)NC2CC2)ccc1OCC(=O)Nc1ccc2c(c1)OCO2 223055558 LQAUMCSQDAAHIK-UHFFFAOYSA-N 404.444 2.182 0 40 HEAB O=C(Nc1nnc(S(=O)(=O)NCc2ccccn2)s1)c1ccccc1Cl 225060800 QVVDVSSQIQOPGC-UHFFFAOYSA-N 409.880 2.317 0 40 HEAB COc1ccccc1OC[C@H](C)NC(=O)CN(Cc1ccc(C)cc1)S(C)(=O)=O 225722977 CCDMOEKXAWIZSD-KRWDZBQOSA-N 420.531 2.349 0 40 HEAB COC(C)(C)C(=O)N1CC[C@@H](c2c(C(=O)N(C)CCO)sc3ncccc23)C1 257230591 GCZVVLRIIWRUHD-CYBMUJFWSA-N 405.520 2.102 0 40 HEAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1 260838901 DWOUWZYYZWTEPT-ORAYPTAESA-N 420.487 2.108 0 40 HEAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408653740 FPCJFKAAVVTYCN-PCOHPHRISA-N 424.497 2.489 0 40 HEAB COc1ccc(CCNC(=O)C(=O)NCc2ccccc2OC(C)C)cc1OC 408709499 BVRWJAMFSIDUKL-UHFFFAOYSA-N 400.475 2.466 0 40 HEAB Cc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2nccs2)n1C 409055669 AFYYSPDQOXUMJP-UHFFFAOYSA-N 402.505 2.241 0 40 HEAB CC(C)NC(=O)CN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)C1CCC1)C2 585107017 OIRAAYPEVBPDQI-HSZRJFAPSA-N 407.518 2.445 0 40 HEAB CN1CCN(C(=O)c2ccc(F)c(S(=O)(=O)N(C)C)c2)[C@H](Cc2ccccc2)C1 1538170781 VMTZMCNWQSFVOP-GOSISDBHSA-N 419.522 2.075 0 40 HEAB Cc1cc(Br)c2[nH]nc(NC(=O)c3oc(S(N)(=O)=O)cc3C)c2c1 1641674279 AUCUFXSZAUGHHE-UHFFFAOYSA-N 413.253 2.435 0 40 HEAB O=C(CC[C@H]1N=C2c3ccccc3NC(=S)N2C1=O)NCc1ccc2c(c1)OCO2 2966762 PUFLXHVWRZHCOI-OAHLLOKOSA-N 422.466 2.180 0 40 HEAB COc1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC 3301444 QCOVCUPDOGFZRU-UHFFFAOYSA-N 404.488 2.418 0 40 HEAB NS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(=O)O)CCCC3)C(=O)N2 3815527 UYARELCPLIZIEQ-GDNBJRDFSA-N 415.471 2.051 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2[C@@H]1c1ccc(O)cc1 4461317 FBUFPYCSGSXHAX-GANRHZMWSA-N 410.451 2.097 0 40 HEAB O=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)Nc1ccc(F)cc1F 5032763 LCLIAYLTBHCWOB-UHFFFAOYSA-N 400.320 2.033 0 40 HEAB Cc1nn(C)c(C)c1/C=C/C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 6657806 TUYNQWGNXLTXJY-SXSDINLZSA-N 421.501 2.494 0 40 HEAB COc1cccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@@H]3CCO)C2=O)c1 6661095 XEDZTIBBYFSDEI-UHVIJJLKSA-N 404.488 2.495 0 40 HEAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)N(Cc2cccnc2)c2ccc3c(c2)OCO3)C1=O 9672439 KYDXEDUNDKDLJY-QFIPXVFZSA-N 422.441 2.064 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(NS(C)(=O)=O)c(C)c2)c1 10314741 IRNSKRGJDACYKO-UHFFFAOYSA-N 420.443 2.192 0 40 HEAB Cc1ccc([C@@]2(O)CC[C@@H]3CN(S(=O)(=O)c4ccc5[nH]c(=O)[nH]c5c4)C[C@@H]32)cc1 12124436 KWYROBIZPDFARQ-FNXXIHLHSA-N 413.499 2.083 0 40 HEAB CCN(C(=O)CSc1nnc2c(Cl)cc(Cl)cn12)[C@H]1CCS(=O)(=O)C1 12533434 PBGZFGMZFUQVEA-JTQLQIEISA-N 423.347 2.164 0 40 HEAB CN(Cc1c(F)cccc1Cl)C(=O)CN1CCc2cc(S(N)(=O)=O)ccc21 12563615 YAAPQDLFLMJKKT-UHFFFAOYSA-N 411.886 2.148 0 40 HEAB CCN(CC)C(=O)c1cccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)c1 12773783 PNEJQWZOFIZLTH-UHFFFAOYSA-N 408.458 2.201 0 40 HEAB COc1cc2cc(C(=O)N[C@@H](C)C(=O)NCc3ccco3)n(C)c2c(OC)c1OC 13720421 RJUHQUFTSJOWJT-LBPRGKRZSA-N 415.446 2.232 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 14521131 HOYFLLUZCXTFIC-UHFFFAOYSA-N 418.501 2.457 0 40 HEAB CCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)cc1 15842636 PSNGWAPFBZPQGA-UHFFFAOYSA-N 402.428 2.182 0 40 HEAB CCOc1cc2c(cc1NC(=O)CNC1=NS(=O)(=O)c3ccccc31)O[C@@H](C)C2 16303184 MHEKEABLWPIPRZ-LBPRGKRZSA-N 415.471 2.086 0 40 HEAB Cc1ccc(=O)n(CC(=O)NCc2cnc(C)nc2-c2cn(C)c3ccccc23)n1 19131112 RMVLYRAPOJCNOV-UHFFFAOYSA-N 402.458 2.125 0 40 HEAB COc1ccc([C@@H]2CN(C(=O)COc3cccnc3)C[C@H]2c2cc(=O)[nH]c(C)n2)cc1 19285480 OIWZDDDRWGETGI-VQTJNVASSA-N 420.469 2.271 0 40 HEAB Cc1cc2nc(CCNC(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)[nH]c2cc1C 19715309 HTMAFYZQLBJKKC-HSZRJFAPSA-N 419.485 2.306 0 40 HEAB COc1ccc(C)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCCCC3)nc(N)c21 20635698 XDSSXLDKBZVPMA-CYBMUJFWSA-N 410.478 2.431 0 40 HEAB CN(C)S(=O)(=O)N1CCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)CC1 25208312 XHPKBCJUPUBOTO-UHFFFAOYSA-N 414.940 2.028 0 40 HEAB CCOC(=O)N[C@@H](CNC(=O)c1cc(NC(C)=O)cc(NC(C)=O)c1)CC(C)C 31709261 WYLYIVMIUAGLGH-GOSISDBHSA-N 406.483 2.494 0 40 HEAB CC(C)(CNC(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1)N1CCOCC1 32794858 AJUNCFKKKCRFNT-CQSZACIVSA-N 424.339 2.029 0 40 HEAB Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)N1Cc2ccccc2C[C@@H]1C(N)=O 32893021 ALGSILAFWUFGQL-LJQANCHMSA-N 405.502 2.265 0 40 HEAB C[C@@H]1CCC[C@@H](NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)[C@@H]1C 36511745 ZPXJFUFPAAUCIS-GPMSIDNRSA-N 411.543 2.073 0 40 HEAB CC(C)NC(=O)N1CCC[C@H](C(=O)Nc2cccc(OCC(=O)N3CCCC3)c2)C1 40133820 GVKDOIDXCWGOFX-KRWDZBQOSA-N 416.522 2.456 0 40 HEAB CCn1c(=O)[nH]c2cc(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)ccc2c1=O 47246163 BYTINVWIULAXKL-UHFFFAOYSA-N 417.469 2.227 0 40 HEAB O=C(Cn1cccc(S(=O)(=O)N2CCCCC2)c1=O)Nc1ccccc1Cl 49409027 ZVUDHBPHJSCTDZ-UHFFFAOYSA-N 409.895 2.315 0 40 HEAB O=C(Cn1c(=O)nc2n1C(=O)N(c1ccc(Cl)cc1)C2)NCc1ccccc1F 49544090 DMGSLAVTVBKJNW-UHFFFAOYSA-N 415.812 2.142 0 40 HEAB O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)NC1CCCC1 57503822 IZPDJWSSHUJHEX-UHFFFAOYSA-N 404.430 2.272 0 40 HEAB COC(=O)c1cc(S(=O)(=O)Nc2ccc(Br)cc2O)ccc1O 72301036 KQMPGZGIBORDAI-UHFFFAOYSA-N 402.222 2.448 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)Nc2cn(C)cc(Br)c2=O)c1C 95468973 VBKYCQVVWUJFEL-UHFFFAOYSA-N 415.265 2.044 0 40 HEAB COc1cccc(CN2C[C@H]3CCN(C(=O)c4ccccn4)CC[C@H]3S2(=O)=O)c1 96145389 XABOABSCXPOPAN-YLJYHZDGSA-N 415.515 2.157 0 40 HEAB CCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2ccccc2n(C)c1=O 100551385 FVGHBWBYHITQJE-UHFFFAOYSA-N 404.426 2.290 0 40 HEAB COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1C(=O)NC(=O)N(c2ccccc2C)C1=O 100792121 NOCKKTWDROTOSL-HOTGVXAUSA-N 410.382 2.123 0 40 HEAB biogenic CCS(=O)(=O)N(C)c1cccc(C(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)c1 225965712 VVNFZTLHUWGXJS-SFHVURJKSA-N 418.471 2.053 0 40 HEAB CC(=O)N1CCN(C(=O)[C@@H]2[C@@H]3CC[C@@]4(CC(=O)c5cc(Cl)ccc5O4)[C@H]32)CC1 247904498 BXWWWXURMTUKLA-QSMXQIJUSA-N 402.878 2.391 0 40 HEAB COc1ccc([C@@H]2C[C@@H](O)C[C@H](c3ccc(OC)cc3)C23C(=O)NC(=O)NC3=O)cc1 248265017 YOKQGYFSXMBTIB-IDHPPYADSA-N 424.453 2.078 0 40 HEAB CC1(C)CN(S(=O)(=O)c2ccccc2)C[C@@H]2CN(C(=O)C3CCCC3)CCN21 253399452 JIVYSUHDIVQDBN-SFHVURJKSA-N 405.564 2.173 0 40 HEAB biogenic,in-vitro CC(=O)N1CC[C@@]2(C1)CN(Cc1csc(C)n1)S(=O)(=O)c1ccccc1O2 306134238 NGVGXAAZSIHPIM-GOSISDBHSA-N 407.517 2.026 0 40 HEAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3cccc(F)c3)c(OC)c2)C1=O 408548684 LEADAYUQPWDPPT-CXUHLZMHSA-N 414.389 2.479 0 40 HEAB O=C(NCc1ccco1)C(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 408710388 ZZUYCSKANGNDHU-UHFFFAOYSA-N 421.409 2.193 0 40 HEAB CCOc1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 409392601 RYMOSWBYBMZVED-CYBMUJFWSA-N 408.476 2.408 0 40 HEAB C[C@@]1(c2cccc(-c3noc(CN4C(=O)CCc5ccccc54)n3)c2)NC(=O)NC1=O 546362193 CXGHHTKUXBYKQB-QFIPXVFZSA-N 417.425 2.271 0 40 HEAB NC(=O)c1cc2cc(NC(=O)CNS(=O)(=O)c3ccc4ccccc4c3)ccc2[nH]1 1170573006 LZHMZIMWLSAWHE-UHFFFAOYSA-N 422.466 2.337 0 40 HEAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCCC2)C12CN(Cc1ccn(C)n1)C2 1549167336 OBUGQQKYMKPAFJ-OAQYLSRUSA-N 421.545 2.245 0 40 HEAB Cc1cc(CNc2ccc3nnc(-c4ccc(F)cc4)n3n2)ccc1S(N)(=O)=O 1655433625 FIMPELLEXVFCIS-UHFFFAOYSA-N 412.450 2.498 0 40 HEAB CCc1nc(N2C[C@@H]3CN(C(=O)c4cc(C(C)(C)C)n[nH]4)C[C@H]3C2)nc(O)c1F 1888879355 CLMKVAOSLQPJNK-RYUDHWBXSA-N 402.474 2.113 0 40 HEAB COCCCN1CCO[C@H]2CN(S(=O)(=O)c3cc(C)c(Cl)cc3C)C[C@@H]21 2056223867 IZSHTTKSQINADJ-IRXDYDNUSA-N 402.944 2.067 0 40 HEAB Cc1ccc(C)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)c1 932510 SHBKGDWRQCOQEU-UHFFFAOYSA-N 415.519 2.362 0 40 HEAB Cc1ccccc1S(=O)(=O)N[C@H]1OC(=O)C(Br)=C1Br 1028795 ZMNIVOBVRWFEPW-JTQLQIEISA-N 411.071 2.158 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)C(=O)OC(C)(C)C)C2)cc1 2156139 LWJTVELJXVIRCE-CVEARBPZSA-N 410.536 2.242 0 40 HEAB biogenic CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)COc2ccccc2)cc1 2221510 WQZAGVYEKMIGCC-UHFFFAOYSA-N 402.501 2.412 0 40 HEAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(OC)c(OC)c1 2647409 DVMKOUOHKKLIRR-QGZVFWFLSA-N 404.488 2.419 0 40 HEAB Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)NCCOc2ccccc2C)cc1 3627927 ALSKUIJRIDSDJA-SFHVURJKSA-N 416.499 2.178 0 40 HEAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)NC1CCCCC1 4046315 LJOYDAQVTHNESX-XOBRGWDASA-N 402.447 2.313 0 40 HEAB biogenic Cc1ccc2cc(CN(CCCO)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2c1C 4132310 QFXIIJGSZTWFIM-SFHVURJKSA-N 403.548 2.383 0 40 HEAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2=O)cc1Cl 4998715 PSINLHAMYJXISD-GFCCVEGCSA-N 407.879 2.287 0 40 HEAB CC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3-c3ccc(C)cc3)c2=O)cc1 5032613 WWMNJRDIIJJUHQ-UHFFFAOYSA-N 402.414 2.127 0 40 HEAB COC(=O)c1cc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc(C(=O)OC)c1 5680445 OVKNDVNZMZGNGT-UHFFFAOYSA-N 409.398 2.381 0 40 HEAB CCOc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1 6340960 BKAOTKHRQAGRNB-UHFFFAOYSA-N 420.487 2.367 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(NC(C)=O)cc1 6426391 LPMVEOPBFZMSNH-UHFFFAOYSA-N 405.476 2.221 0 40 HEAB CC(=O)Nc1ccc(SCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)cc1 6559977 DDJYCUDUSUGKKY-FQEVSTJZSA-N 412.471 2.236 0 40 HEAB COc1ccc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1OC 6608594 HKFZHTRORPNMNW-UHFFFAOYSA-N 404.394 2.097 0 40 HEAB CN(C)S(=O)(=O)c1cccc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)c1 6669731 VJFNJPMGAKPKEI-UHFFFAOYSA-N 400.460 2.058 0 40 HEAB O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 6837605 FYZRFMLGFBDQJR-QGZVFWFLSA-N 416.499 2.431 0 40 HEAB CCOc1ccc(CN(C)C(=O)CSc2nnc(N3CCOCC3)n2CC)cc1 7723127 OXPKNZPDMFILIU-UHFFFAOYSA-N 419.551 2.284 0 40 HEAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)c1ccc2c(c1)OCCCO2 8187924 VGYUNYIDBPIKRB-JOCHJYFZSA-N 408.410 2.260 0 40 HEAB COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CCSC[C@@H]43)C2=O)cc1 8694623 OENKZWQKYICDPR-XMSQKQJNSA-N 423.494 2.443 0 40 HEAB CCN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2cccc3ccccc23)c(=O)n1C 8724574 SVEYAYJKYFAWEE-UHFFFAOYSA-N 402.458 2.314 0 40 HEAB CCOc1ccc(OCC(=O)NC[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1 8987407 VOGAETUIJHSBMB-HNNXBMFYSA-N 412.442 2.362 0 40 HEAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N=c1[nH]c2ccccc2[nH]1 9463755 LVDVUODDJZSXRJ-JTQLQIEISA-N 423.292 2.053 0 40 HEAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)/C=C/c1ccc2c(c1)OCO2 9670517 NMMFAYQNODUBPL-GQCTYLIASA-N 419.411 2.389 0 40 HEAB COCCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 9974398 MMRVJQPUFDQXKF-ZDUSSCGKSA-N 419.341 2.003 0 40 HEAB Cc1ccc(/C=C/c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]2)o1 12839777 SHCQKTFKSURFNY-RMKNXTFCSA-N 419.488 2.255 0 40 HEAB O=C(COCC(=O)N1CCN(c2ccccc2)CC1)NCCc1ccc(Cl)cc1 13943999 SQYZGHIWQXYXGU-UHFFFAOYSA-N 415.921 2.364 0 40 HEAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1ccc(C(N)=O)cc1 14239652 PNYTXLXEKJMJGL-UHFFFAOYSA-N 406.368 2.430 0 40 HEAB COc1ccccc1CNC(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1 15843092 HZRNNONSATXFRD-UHFFFAOYSA-N 402.472 2.328 0 40 HEAB COc1ccccc1CCNC(=O)CCc1c(C)nn(-c2nc(C)c(C)c(=O)[nH]2)c1C 16980785 ZPJXCGSKOBSKNK-UHFFFAOYSA-N 423.517 2.489 0 40 HEAB CCOC(=O)c1c(C)oc2ncn(CC(=O)NCCc3c[nH]c4ccccc34)c(=O)c12 19432572 ROVMTKXHXGXXCS-UHFFFAOYSA-N 422.441 2.315 0 40 HEAB CN(C)c1cc(CCNC(=O)[C@@H]2CC(=O)Nc3ccccc32)nc(-c2ccccn2)n1 19584281 MEBAUJTVKWNODX-QGZVFWFLSA-N 416.485 2.389 0 40 HEAB CN(CC(=O)Nc1ccc(F)cc1)Cc1cc(N(C)C)nc([C@H]2CCCNC2)n1 19709738 DPQMAUFYILYRBL-HNNXBMFYSA-N 400.502 2.219 0 40 HEAB CCn1cc(CN2CCO[C@@H](c3cc(C(=O)NCCOC)c4ccccc4n3)C2)cn1 19762903 RRCSSIWEYMHRFD-JOCHJYFZSA-N 423.517 2.401 0 40 HEAB Cn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)NCCN2CCOCC2)c1=O 19862587 YKIMCKYXRJIVTM-UHFFFAOYSA-N 418.497 2.176 0 40 HEAB COCCn1nnnc1[C@H](c1ccc(OC)c(OC)c1)N1CCc2ccccc2C1 20120995 LWIARVHLMCMHSY-NRFANRHFSA-N 409.490 2.484 0 40 HEAB CN(C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)c1ccccc1 23078203 GLOMQPVILSXGNA-UHFFFAOYSA-N 403.504 2.050 0 40 HEAB COCCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)c2ccc(F)cc2)cc1 32868725 ORMMDPQTQAMBJD-ZDUSSCGKSA-N 409.435 2.179 0 40 HEAB CCOc1ccc(CN2CCN(S(=O)(=O)c3cnn(C(F)F)c3C)CC2)cc1 36614461 GXDILFSTYABNLT-UHFFFAOYSA-N 414.478 2.492 0 40 HEAB COC(=O)[C@@H]1CC(=O)N(c2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)C1 45957375 AANHMVJMYAUXHR-GOSISDBHSA-N 407.470 2.175 0 40 HEAB C[C@@H](NC(=O)[C@H]1CC(=O)N(c2cccc(Br)c2)C1)C(=O)NC1CCCC1 48302194 HIMIHHVQDPRRRP-OLZOCXBDSA-N 422.323 2.366 0 40 HEAB Cc1cc(-c2cnc(N3CCCC3)nc2C2CCN(C(=O)/C=C\C(=O)O)CC2)on1 72336781 CSUWYXPEOAXRHI-PLNGDYQASA-N 411.462 2.387 0 40 HEAB CC(=O)N1CCN(C(=O)CCCc2ccccc2)C[C@@H](Cc2cc(N(C)C)ncn2)C1 72355232 SFJDWOWIUGIADH-NRFANRHFSA-N 423.561 2.415 0 40 HEAB CCc1ccc(NC(=O)N2CCC3(CC2)O[C@H](C(=O)N(C)C)Cn2ccnc23)cc1 96144826 POPAVKRJIHMBSK-SFHVURJKSA-N 411.506 2.456 0 40 HEAB O=C(c1ccc2ccccc2n1)N1CCC[C@]2(COCCN(Cc3c[nH]nn3)C2)C1 96228855 CGZSBPOVBOTDQV-JOCHJYFZSA-N 406.490 2.108 0 40 HEAB O=C(c1cccnc1Oc1cccc(Br)c1)N1CCN(CCO)CC1 97334551 RKXFOZGYTDYBLN-UHFFFAOYSA-N 406.280 2.387 0 40 HEAB CCCCOCCOCCOCCOCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 104328815 NBJRHIDLXOLEOF-MUGJNUQGSA-N 409.523 2.050 0 40 HEAB O=C(CCCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc2c(c1)OCCO2 219435391 UFGAXKKPGULRHA-UHFFFAOYSA-N 402.428 2.021 0 40 HEAB CCOC(=O)c1cccc(NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)c1 224531472 FVDINTHJAFNNCV-UHFFFAOYSA-N 406.460 2.277 0 40 HEAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)c1 224707557 MKMKPOUEFKVHJL-UHFFFAOYSA-N 420.443 2.167 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H](C)c2ccccc2)cc1N1C(=O)CCC1=O 225136740 RJTFWQHZEDQSAJ-AWEZNQCLSA-N 402.472 2.431 0 40 HEAB O=C(c1cnc(O)c(Cl)c1)N1CCN(c2nccn3nc4c(c23)CCCC4)CC1 225742647 WYOJEVCUPYPQLY-UHFFFAOYSA-N 412.881 2.325 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@](COc3ccccc3)(CC(N)=O)C2)cc1 257317942 VLUYFIQVOPHEEG-NRFANRHFSA-N 418.515 2.421 0 40 HEAB COc1ccc(N([C@H](C)C(=O)NCCOc2cccc(OC)c2)S(C)(=O)=O)cc1 260796143 XAGPJADQOYBWNS-OAHLLOKOSA-N 422.503 2.054 0 40 HEAB CN1CCN(c2ncc3c(n2)[C@]2(CCN(Cc4cccc5cc[nH]c45)C2)COC3)CC1 306134961 OCPQYGCRFLJHKD-DEOSSOPVSA-N 418.545 2.384 0 40 HEAB C[C@@H](Oc1ccc(S(=O)(=O)NC2CCCCCC2)cc1)C(=O)N1CCOCC1 408595669 QYJPHKBDKZTTRD-MRXNPFEDSA-N 410.536 2.314 0 40 HEAB C[C@H](C(=O)NCCSC(C)(C)C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704973 WNNHKMQISCMPRC-CYBMUJFWSA-N 416.565 2.260 0 40 HEAB CC(C)N(C)c1cnn([C@H]2CCCN(C(=O)Cc3ccc4c(c3)CCO4)C2)c(=O)c1 506906074 VVYZZQRYNNNPDB-IBGZPJMESA-N 410.518 2.429 0 40 HEAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1nc(-c2cnn(C)c2)oc1C 531452238 OGMZDUKAXRHVDQ-UHFFFAOYSA-N 424.461 2.443 0 40 HEAB COCCNC(=O)Cc1cn2c(n1)[C@@H](C)N(C(=O)c1oc3ccccc3c1C)CC2 585098704 XQRJUMGIKHZBHH-OAHLLOKOSA-N 410.474 2.460 0 40 HEAB COC(=O)c1cccc(CN2CCC(N3CC(=O)N(CC(F)(F)F)C3=O)CC2)c1 585148506 OOUDOYPQGJHWGC-UHFFFAOYSA-N 413.396 2.264 0 40 HEAB CN1CCC(N2CC(=O)NCCCCCOc3ccc(CCC(=O)O)cc3C2)CC1 643572267 DPPDMUHUVYDTAD-UHFFFAOYSA-N 417.550 2.279 0 40 HEAB CC(C)n1nc(C(=O)N2CCC(Oc3ncc(-c4ccncc4)cn3)CC2)ccc1=O 1889218221 XECPRDFIBHUOTD-UHFFFAOYSA-N 420.473 2.360 0 40 HEAB O=S(=O)(c1cccc2nsnc12)N1C[C@@H]2CCC[C@](O)(c3cccnc3)[C@H]2C1 2038041779 HVUAMTMTEXOMDL-RFUYNDQBSA-N 416.528 2.395 0 40 HEAB CN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)N(NC(=O)c2cccc(F)c2)C1=S 720817 SEZMIVVJVCWHTI-HNNXBMFYSA-N 418.425 2.066 0 40 HEAB CCCCN(C(=O)CNc1ccc(F)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 3322121 POIAWZSUXGYLGL-UHFFFAOYSA-N 405.474 2.159 0 40 HEAB COc1ccc(NC(=S)NC2CCCCC2)c(S(=O)(=O)N2CCOCC2)c1 3340776 IHFHWZCYGHUMJG-UHFFFAOYSA-N 413.565 2.335 0 40 HEAB COc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1 3501915 SSFYGNKRHQYDQU-UHFFFAOYSA-N 424.486 2.294 0 40 HEAB COC(=O)N[C@H]1CSC[C@H]1OC(=O)CCCCCN1C(=O)c2ccccc2C1=O 3618905 GBRNLKNGGALXHA-JKSUJKDBSA-N 420.487 2.226 0 40 HEAB COc1cccc(N2C[C@@H](NC(=O)N3CCN(c4ccc(F)cc4)CC3)CC2=O)c1 4272609 YMFLIXXOBHVHMY-KRWDZBQOSA-N 412.465 2.471 0 40 HEAB CCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccccc2Cl)s1 4328715 PCRYNPUAMGIZTG-UHFFFAOYSA-N 414.896 2.215 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O[C@H](C)C(=O)NC1CC1 4996803 XUKCSUCZTJWKAG-CQSZACIVSA-N 424.519 2.084 0 40 HEAB CC(=O)NCc1ccc(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)s1 7425887 RCPSVUJYQQZAKJ-OAQYLSRUSA-N 411.483 2.351 0 40 HEAB C[C@@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)Nc1ccc(F)cc1 8282567 GXAHOLLPJSEWNT-SECBINFHSA-N 400.815 2.311 0 40 HEAB COc1ccc(C(=O)N(C)Cc2ccc3c(c2)OCO3)cc1S(=O)(=O)NC1CC1 8313480 JMPVORJLHUJJCX-UHFFFAOYSA-N 418.471 2.137 0 40 HEAB Nc1c(C(=O)CSc2nccn2-c2ccc(Cl)cc2)c(=O)[nH]c(=O)n1C1CC1 9714633 FXMJXLXTJYWYRP-UHFFFAOYSA-N 417.878 2.268 0 40 HEAB CCn1nnc2cc(C(=O)OCC(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21 9946957 CCPRVNWWCOXVCO-UHFFFAOYSA-N 411.437 2.096 0 40 HEAB COc1ccc(C)c(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)c1 11858092 AOIVBXXIUZPSPI-UHFFFAOYSA-N 424.500 2.179 0 40 HEAB O=C(Cn1nc(C(=O)N2CCOCC2)cc1C1CC1)NCc1ccccc1Cl 11929867 DCZZEXFRPVMIIU-UHFFFAOYSA-N 402.882 2.203 0 40 HEAB CN1CC[C@]2(CCC1=O)CN(CC(=O)N1CCCCCC1)C(=O)c1ccccc1O2 12086694 OOXLHASNOMSRSS-HSZRJFAPSA-N 413.518 2.305 0 40 HEAB CCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(Cc1cc(C)ccc1C)c(=O)n2C 12231421 JXDABAMGIIKGTB-UHFFFAOYSA-N 406.490 2.384 0 40 HEAB CCOC(=O)C1=C(C)N([C@@H]2CCS(=O)(=O)C2)C(=O)N[C@H]1c1ccc(F)cc1F 12756510 NSSRXVJXMLNJEG-WBMJQRKESA-N 414.430 2.055 0 40 HEAB CCOC(=O)C1=C(C)N([C@@H]2CCS(=O)(=O)C2)C(=O)N[C@H]1c1ccccc1Cl 12856344 OWLRNCWLMHYAOI-WBMJQRKESA-N 412.895 2.431 0 40 HEAB CNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 12902327 QKOCZYYNSLUISL-QGZVFWFLSA-N 402.472 2.343 0 40 HEAB COc1cc(/C=C/C(=O)OCC(=O)N[C@H](C)CCC(C)C)ccc1OCC(N)=O 12938811 BMCSBEOXTFHFBY-TUPIDYKKSA-N 406.479 2.057 0 40 HEAB COc1ccc(CN2CCn3c(nc4cc(NS(C)(=O)=O)ccc43)C2)cc1OC 13690707 MLRSRDBKIDOHGT-UHFFFAOYSA-N 416.503 2.441 0 40 HEAB NC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 14830499 FFHCXRICOGGKQE-UHFFFAOYSA-N 421.906 2.478 0 40 HEAB O=C(Nc1cccc(F)c1)[C@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C[C@]23C=C[C@H]1O3 15905623 WZFTUHXVMMWYQJ-WGQQHEPDSA-N 408.385 2.480 0 40 HEAB COc1cn(CC(=O)Nc2ccc3c(c2)OCCO3)c(CN2CCCCC2)cc1=O 16974402 KKCLWGLHZHJZQO-UHFFFAOYSA-N 413.474 2.253 0 40 HEAB CCOc1cn2c(cc1=O)C(=O)N(CCNC(=O)c1ccccc1SCC)CC2 16987205 WKCLYCQJKNMYMJ-UHFFFAOYSA-N 415.515 2.245 0 40 HEAB COc1ccc(C(=O)N2CCC(c3cc4nc(N(C)C)ncc4c(=O)[nH]3)CC2)cc1 19585749 BRDMAIYLMIFYRG-UHFFFAOYSA-N 407.474 2.413 0 40 HEAB NC(=O)c1ccc(-c2nccnc2[C@@H]2CN(C(=O)CC3(O)CCCCC3)CCO2)cc1 19693420 VFASEYRAZUHELZ-SFHVURJKSA-N 424.501 2.228 0 40 HEAB CNc1nc([C@H]2CCCCN2S(=O)(=O)c2ccccc2)nc2c1CN(C)CC2 19710414 ZXLRIJVSWNILHX-GOSISDBHSA-N 401.536 2.422 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(N)=O)C2)cc1 22258674 NGVLUXGSHBOBFR-HNNXBMFYSA-N 401.488 2.133 0 40 HEAB CCc1nc2sc([C@@H](c3cccc(F)c3)N3CCC(C(N)=O)CC3)c(O)n2n1 22853754 DMEJHGVRTYNBKN-OAHLLOKOSA-N 403.483 2.485 0 40 HEAB CS(=O)(=O)c1ccc(C(=O)NCCCN2CCN(Cc3ccccc3)CC2)cc1 29157880 TUBHWLWAYCJZFL-UHFFFAOYSA-N 415.559 2.028 0 40 HEAB Cn1nc(C(=O)N2CCN(Cc3csc(-c4ccc(F)cc4)n3)CC2)ccc1=O 32333050 OBCCBYLBGZQOHA-UHFFFAOYSA-N 413.478 2.001 0 40 HEAB COC(=O)N(C)CC(=O)N1CCN(Cc2csc(-c3ccc(OC)cc3)n2)CC1 32916134 DODWSNTUUNTNNE-UHFFFAOYSA-N 418.519 2.161 0 40 HEAB O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCN1C(=O)[C@H]1Cc2ccccc2CN1 35883479 BQPDFKRISBYVCV-RTBURBONSA-N 407.470 2.102 0 40 HEAB biogenic O=C(COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O)NC1CC1 36359945 XZKJCVIAUOXKKU-UHFFFAOYSA-N 417.893 2.273 0 40 HEAB COc1cc(NC(=O)C(=O)NC2CCCCC2)ccc1N1CCCCS1(=O)=O 40287363 ZYPQQLAMQUTUDB-UHFFFAOYSA-N 409.508 2.013 0 40 HEAB COc1ccc(S[C@@H](C)C(=O)N2CCCC[C@H]2CCNS(C)(=O)=O)cc1 72272904 KPWVMQPVSONWAR-GJZGRUSLSA-N 400.566 2.496 0 40 HEAB O=C1N[C@@H]2[C@H](CCCCC(=O)N3CCN(c4ccc(F)cc4)CC3)SC[C@@H]2N1 84405203 ZCPXVSVVSUMKMV-LNLFQRSKSA-N 406.527 2.200 0 40 HEAB COc1ccccc1NC(=O)/C=c1/s/c(=C/c2cc(C)c(O)c(C)c2)c(=O)n1C 95950265 UZHNJAUNTWDIEN-IVGCYQQZSA-N 410.495 2.026 0 40 HEAB CCS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCC(=O)c3ccccc32)c(OC)c1 97164880 OMUCDIQYWZHFKL-UHFFFAOYSA-N 424.500 2.239 0 40 HEAB CN(C)[C@@H](CNc1c(N2CCN(c3ccc(F)cc3)CC2)c(=O)c1=O)c1ccco1 101695357 PHSPRPNZFSYJNR-KRWDZBQOSA-N 412.465 2.056 0 40 HEAB COc1cccc(OC)c1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 222538066 WJFQOUZSRBKGTQ-INIZCTEOSA-N 418.515 2.421 0 40 HEAB CC(C)Sc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)s1 223872740 GVBAYNAEODFABH-UHFFFAOYSA-N 415.566 2.290 0 40 HEAB C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)N1CC(n2cc(COc3ccccc3)nn2)C1 225628715 HKCVDWNKXSAPOH-OAHLLOKOSA-N 422.441 2.437 0 40 HEAB NC(=O)[C@H]1CN(Cc2ccccc2)CCN1CC(=O)Nc1cccc(C(F)(F)F)c1 257233485 GPMLRZZLUIQXJG-GOSISDBHSA-N 420.435 2.316 0 40 HEAB CC(=O)N1CCC(C(=O)N2CCO[C@H](c3ccc(Nc4ccccn4)cn3)C2)CC1 257260314 LCHQNXWRDGKUHI-FQEVSTJZSA-N 409.490 2.379 0 40 HEAB O=C(CN1C[C@@H](O)[C@H](Oc2cccc(C(=O)O)c2)C1)Nc1ccc2c(c1)CCCC2 257267630 MIDAWFIYJSPURA-NHCUHLMSSA-N 410.470 2.326 0 40 HEAB CN1CCN(C(=O)C(C)(c2ccccc2)c2ccccc2)C[C@](O)(Cn2cccn2)C1 257327370 XBBWXRVHADDXNX-VWLOTQADSA-N 418.541 2.394 0 40 HEAB CS(=O)(=O)N1CCC(Cc2cnc(N3CC4(CCCCC4)OC3=O)cn2)CC1 257334557 YGLCCXPJCJMEIK-UHFFFAOYSA-N 408.524 2.350 0 40 HEAB COc1ccc(N(CC(=O)NC2CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408590624 KASFEBIXWPSYJU-UHFFFAOYSA-N 404.488 2.486 0 40 HEAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccncc1 408618321 FIPQQKQYWBZFFT-UHFFFAOYSA-N 403.504 2.342 0 40 HEAB O=C(c1c(-n2cnnn2)sc2c1CCC2)N1CCC[C@H]1c1nnc2ccccn12 524733877 YJKDPSVDFJIUES-ZDUSSCGKSA-N 406.475 2.233 0 40 HEAB CS(=O)(=O)Nc1ccc(C(=O)N[C@H](Cc2c[nH]c3cc(F)ccc23)C(=O)O)cc1 540711467 AIIZTNQUKBZODW-QGZVFWFLSA-N 419.434 2.104 0 40 HEAB O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ncc(C(F)(F)F)[nH]2)CC12CCOCC2 585101910 IZEYTBHKTNTPMD-JTQLQIEISA-N 414.350 2.336 0 40 HEAB Cn1cc(C(=O)N[C@@H]2CCOC3(CCN(C(=O)Cc4cccc(F)c4)CC3)C2)cn1 585102396 GIULVJUQZHHZBR-LJQANCHMSA-N 414.481 2.072 0 40 HEAB O=C(Cc1ccc(Cl)cc1)N1CC[C@](O)(CNCCc2ccc(F)cc2)[C@@H](O)C1 585283769 HJNUBLCAQQCJTD-UNMCSNQZSA-N 420.912 2.178 0 40 HEAB COC(=O)c1[nH]c(C)cc1NC(=O)[C@H](Cc1c[nH]c2cc(F)ccc12)NC(C)=O 610893505 XGIQYWDQXSJDEY-KRWDZBQOSA-N 400.410 2.416 0 40 HEAB Cc1nc2cc(F)ccc2c(=O)n1CC1CCN(CC2CCS(=O)(=O)CC2)CC1 1888853714 WXUKWAOKYMJMIW-UHFFFAOYSA-N 421.538 2.381 0 40 HEAB O=C(Cn1cncn1)N1CCC(c2ccc3cc(-c4cncnc4)cnc3n2)CC1 2087110373 AMBJZZIIEPLVOS-UHFFFAOYSA-N 400.446 2.085 0 40 HEAB Cc1cc(C)c(NC(=O)[C@H](C)Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(C)c1 804456 XIEKSQZXNHRIGY-ZDUSSCGKSA-N 415.519 2.015 0 40 HEAB biogenic CCCCn1c(SCC(=O)c2ccccc2F)nc2c1c(=O)n(C)c(=O)n2C 4212695 YBKGRJADUFAHMB-UHFFFAOYSA-N 404.467 2.348 0 40 HEAB CCC(C)(C)NC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(C)c1 4213691 OSOQZKLZQSKSIL-UHFFFAOYSA-N 417.535 2.393 0 40 HEAB C[C@@H](OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)N1CCc2ccccc2C1 4250313 HYEZRWDLPLYWCX-OAHLLOKOSA-N 405.454 2.372 0 40 HEAB O=C(CN1CCCN(Cc2ccccc2)S1(=O)=O)NCc1ccccc1Cl 4483300 DFHNEFBRKMEBMV-UHFFFAOYSA-N 407.923 2.409 0 40 HEAB CCOC(=O)C1=C(N)N2C(=O)[C@@H](C)SC2=C(C(=O)OC)[C@@H]1c1ccc(C)cc1 4517168 NXTSJJGPEROZAG-DGCLKSJQSA-N 402.472 2.174 0 40 HEAB CCOC(=O)[C@H]1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(OC)c23)C1 5143122 LWSUMVPTRTXSMU-ZDUSSCGKSA-N 417.462 2.177 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1C 5229359 PQCFSLPKFSQNIU-RMRDIRSESA-N 424.563 2.454 0 40 HEAB O=C(Nc1ccccc1N1CCOCC1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 6589352 UQZVGBXHUVBASW-INIZCTEOSA-N 423.469 2.286 0 40 HEAB COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC3CCCCC3)=C2)cc1OC 6800348 BFNCQVYOYXBOSF-UHFFFAOYSA-N 407.492 2.016 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 6890658 VQUKWMMCXZFJOX-UHFFFAOYSA-N 415.471 2.408 0 40 HEAB O=C(COc1ccc(-c2nnco2)cc1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 7433488 HLEXYWSQFFORBA-QGZVFWFLSA-N 413.455 2.336 0 40 HEAB CC(C)c1ccc(-c2nnn(CC(=O)NCC(=O)Nc3ccc(F)c(F)c3)n2)cc1 7544611 GNXONBGRRNNACH-UHFFFAOYSA-N 414.416 2.497 0 40 HEAB CC[C@H](C(=O)N1CCN(C(=O)C2CC2)CC1)n1nnc(-c2ccc(Cl)cc2)n1 8745447 AXQWVBIMQJCPIL-MRXNPFEDSA-N 402.886 2.025 0 40 HEAB COc1ccc(-c2noc(COC(=O)CCn3c(C)csc3=O)n2)cc1OC 9056199 DMQIEFZKOBDAHZ-UHFFFAOYSA-N 405.432 2.419 0 40 HEAB C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)N1CC(=O)Nc2ccccc21 9605561 KJWXHOOCIVCLGD-LLVKDONJSA-N 400.489 2.249 0 40 HEAB Cc1cc(C)nc(SCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)n1 9609058 AREHYLZUAWOEQW-UHFFFAOYSA-N 414.487 2.493 0 40 HEAB CCOc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]32)cc1 9835870 LNARJVUSSGFAFN-MOPGFXCFSA-N 423.429 2.026 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCCN1CCCC1)c1ccc(Cl)c(Cl)c1 10450089 SJDLOBXBHGTOLK-UHFFFAOYSA-N 408.351 2.362 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)c1cc(N2C(=O)CCS2(=O)=O)ccc1Cl 12004168 KJLSIYVAORIBCW-UHFFFAOYSA-N 408.819 2.388 0 40 HEAB CC(C)NC(=O)[C@@H]1CN(C(=O)Cc2ccc(F)cc2)C[C@]12Cc1ccccc1C(=O)N2 12126349 DEIYNLQGKOVGBM-GBXCKJPGSA-N 423.488 2.076 0 40 HEAB CS(=O)(=O)c1cccnc1C1CCN(C(=O)Cc2ccc3c(c2)OCO3)CC1 12144054 LPLDIEXAIPLXTK-UHFFFAOYSA-N 402.472 2.163 0 40 HEAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(NCC)s1)n2CC 12761765 ULINZJPCCQVTOD-UHFFFAOYSA-N 409.541 2.282 0 40 HEAB CC(C)n1ncc2cc(C(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)cnc21 12923666 OBCICNQFLDSAIM-UHFFFAOYSA-N 413.503 2.465 0 40 HEAB O=C(CCNC(=O)NC1CCCCC1)NCC(=O)Nc1ccc(F)c(F)c1F 12932847 WJRCWWLFDMRXRK-UHFFFAOYSA-N 400.401 2.181 0 40 HEAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3)nc2)C1=O 12934071 ORTYUIWODUTOPC-JOCHJYFZSA-N 407.474 2.478 0 40 HEAB COc1ccc(N2C(=O)C[C@H](N3CCC(C(=O)Nc4ccccc4O)CC3)C2=O)cc1 12939895 YBAWIYWNNRJJJU-IBGZPJMESA-N 423.469 2.383 0 40 HEAB CC(C)[C@H](NC(N)=O)C(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 13096375 YHWLLSMVIXFAHS-SFHVURJKSA-N 418.519 2.139 0 40 HEAB O=C(CNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)NC1CCCCCC1 13236072 BPXMPFOKXOSKRA-SFHVURJKSA-N 400.479 2.302 0 40 HEAB O=C(CCn1cnc2c([nH]c3ccc(F)cc32)c1=O)N1CCN(c2ccccn2)CC1 14001278 DJDSKTGXNDJONU-UHFFFAOYSA-N 420.448 2.151 0 40 HEAB NC(=O)c1ccsc1NC(=O)COC(=O)/C=C/c1cc(F)cc2c1OCOC2 17251652 UCXBQWVAUGYUFL-OWOJBTEDSA-N 406.391 2.048 0 40 HEAB COc1ccc(CNC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)cc1OC 17298796 XEQRLTDKUIZSLA-LBPRGKRZSA-N 412.895 2.340 0 40 HEAB Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCc3ccc(Cl)cc3)C2)cn1 19290732 SBKGCEZEXXQKQD-MRXNPFEDSA-N 424.954 2.223 0 40 HEAB O=C(C1CCCC1)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(Cc2cccnc2)C3)C1 19339464 RXJOBINSLAKKEW-GOSISDBHSA-N 407.518 2.229 0 40 HEAB NC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)c2cnccn2)C1 19348332 AFDBIHSVKJSJKT-QHCPKHFHSA-N 401.470 2.489 0 40 HEAB Cc1ccc(OC[C@@H](O)CN2CCN(C[C@H](O)COc3ccc(C)cc3)CC2)cc1 19366963 LFYFXAZBXJEOBM-VXKWHMMOSA-N 414.546 2.101 0 40 HEAB Cc1nc(C)c(C(=O)N2CCC(O)(Cn3cnc4cc(Cl)ccc4c3=O)CC2)o1 19559261 MUZLZCDFPUHHNF-UHFFFAOYSA-N 416.865 2.322 0 40 HEAB COCC(=O)N1CCC[C@H](c2nc(O)c3c(n2)CCN(Cc2cccs2)C3)C1 19592801 BEHGAKWERTVKKC-AWEZNQCLSA-N 402.520 2.154 0 40 HEAB COc1cccc(OC)c1C(=O)N1CCN(C(=O)c2cc(C)nc3onc(C)c23)CC1 19662738 VEOTWNNQDDMRPA-UHFFFAOYSA-N 424.457 2.455 0 40 HEAB CCCN1CCC2(CC1)NC(=O)N([C@@H]1CCCN(C(=O)C3CCCCC3)C1)C2=O 19699996 XJYTYZDVAZFFEW-GOSISDBHSA-N 404.555 2.354 0 40 HEAB Cn1cc2c(n1)[C@@H](C(=O)Nc1nccs1)CN(C(=O)CCCc1ccccn1)C2 19701385 LZTGAPVZBUNCHI-INIZCTEOSA-N 410.503 2.359 0 40 HEAB CNc1nc(C2CCN(C(C)=O)CC2)nc2c1CCN(C(=O)COc1ccccc1)C2 19710670 VEBCQDWZFJLNSO-UHFFFAOYSA-N 423.517 2.208 0 40 HEAB Cn1cc(C(=O)NCc2ccccc2)c(CC2CCN(C(=O)c3cc[nH]n3)CC2)n1 19759274 ILYFUMGACVUAQA-UHFFFAOYSA-N 406.490 2.168 0 40 HEAB CCc1noc(C)c1C(=O)OCC(=O)c1cc(C)n([C@@H]2CCS(=O)(=O)C2)c1C 23266539 MPNUYNLXFPNAET-CQSZACIVSA-N 408.476 2.363 0 40 HEAB COCCn1c(SCC(=O)N2CCC[C@@H](C(N)=O)C2)nc2cc(Cl)ccc21 24145615 YUPWMQJNUXYAKZ-GFCCVEGCSA-N 410.927 2.152 0 40 HEAB COc1ccc(OC)c2c1CN(C(=O)Nc1ccc3c(c1)C(=O)N(C)C3=O)C[C@@H]2O 25100130 YMDCYLFQKFGPAG-HNNXBMFYSA-N 411.414 2.011 0 40 HEAB COc1ccc([C@H](CNC(=O)c2ccc3c(c2)CCO3)N2CCOCC2)cc1OC 31898314 GDKMMJGSBLIQLT-IBGZPJMESA-N 412.486 2.442 0 40 HEAB Cc1cccc(-n2ncc3c2N=C(O)C[C@@]32C(=O)N(CC(N)=O)c3ccccc32)c1 32094026 ZUXXLWYWOFOUGP-QFIPXVFZSA-N 401.426 2.290 0 40 HEAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H](CCSC)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 35375187 NVVBORDBMCXQLB-DFHCSUQFSA-N 405.495 2.098 0 40 HEAB O=C1CN(CCc2cccs2)[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 35595101 WOHCGKFHOZKXDO-DLBZAZTESA-N 410.948 2.458 0 40 HEAB Cn1cc([C@H](C(=O)O)N2CCN(Cc3ccncc3)CC2)c2ccc(C(=O)O)cc21 36358299 KQVRIBUYBWACAS-HXUWFJFHSA-N 408.458 2.215 0 40 HEAB Cc1ccc(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1NS(C)(=O)=O 43523358 CMGOUEKYROANSP-CYBMUJFWSA-N 410.517 2.261 0 40 HEAB CC(C)c1nnc(NC(=O)CNC(=O)N2CCN(c3ccc(F)cc3)CC2)s1 49547749 BGTORJPICHNWNC-UHFFFAOYSA-N 406.487 2.271 0 40 HEAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2sccc2-n2cnnn2)c1C 70007620 QOKZSPXNYBKZQU-GFCCVEGCSA-N 403.464 2.389 0 40 HEAB C[C@H](C(=O)NC1CCCCCC1)N1CC[C@]2(CCC1=O)NC(=O)c1cccnc1N2 72326353 QQMCNCOSTKMNEW-QRQCRPRQSA-N 413.522 2.173 0 40 HEAB CCn1nc(C)cc1C(=O)N1CCC2(CC1)COCCN2Cc1csc(C)n1 96074676 RZWRQMAOCLYVOQ-UHFFFAOYSA-N 403.552 2.484 0 40 HEAB CN1CC[C@@]2(CN(Cc3cccnc3)CC23CCN(C(=O)N2CCCC2)CC3)C1=O 96144292 DHSJNCFRDRNJML-HSZRJFAPSA-N 411.550 2.044 0 40 HEAB CN(C)C(=O)N1CCN(c2ccc3ccc(C(=O)NCc4ccncc4)cn23)CC1 96156047 MZAFAJGEHCGLFQ-UHFFFAOYSA-N 406.490 2.068 0 40 HEAB O=C(NCCN1CCOCC1)[C@@H]1C[C@@]2(CO1)CN(Cc1ccccc1)c1ccccc12 107275460 UWKOVDBRPFCTPG-ZCYQVOJMSA-N 421.541 2.182 0 40 HEAB COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4CCC[C@@H](C)C4)nc(=O)c32)cc1 139078112 GIBKOHGETGDDIY-IUODEOHRSA-N 411.462 2.079 0 40 HEAB CCOC(=O)c1sc(NS(=O)(=O)c2ccc(/C=C/C(=O)NC)cc2)nc1C 223294214 RKMCRFSECOZOBQ-JXMROGBWSA-N 409.489 2.188 0 40 HEAB COC(=O)c1cc(S(=O)(=O)NCc2nc(-c3ccc(OC)cc3)no2)ccc1C 223909413 HHZOZLADSSQAAK-UHFFFAOYSA-N 417.443 2.319 0 40 HEAB Cc1cc(-c2ccc(C(=O)O)cc2)nc([C@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 257338258 YWQHXBDBVUYRJW-INIZCTEOSA-N 404.492 2.136 0 40 HEAB O=C(NCc1ccccc1)c1nnc2n1C[C@@H]1CN(C(=O)c3ccc(F)cc3)C[C@@H]1C2 306142588 XDWCRSFHHRNSQB-ROUUACIJSA-N 419.460 2.292 0 40 HEAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3C)C2)cc1 408651016 AMBOGIYSILPEBW-INIZCTEOSA-N 409.442 2.488 0 40 HEAB CN(C)[C@H](CNC(=O)C1CCN(S(C)(=O)=O)CC1)c1csc2ccccc12 575620571 LAGGHNHHSYZBPO-QGZVFWFLSA-N 409.577 2.292 0 40 HEAB CCN(Cc1ccc(C(=O)N2CCN(C[C@H]3CN(C)CCO3)C[C@@H]2C)cc1)C(C)C 599032321 JGSUAXAXAIFYOR-NZQKXSOJSA-N 416.610 2.394 0 40 HEAB O=C(N[C@@H]1CCN(c2ccccn2)C1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1 677117059 QKDICVLMGLYIKK-OAHLLOKOSA-N 405.907 2.436 0 40 HEAB CC(=O)NCc1cccc([C@H]2CN(C(=O)c3cc(C4CC4)on3)C[C@@H]2C(=O)N(C)C)c1 2037834424 CBQLKMNTCDXKMW-MOPGFXCFSA-N 424.501 2.132 0 40 HEAB O=C(c1cccc(Cl)c1)N1CCOC[C@]2(C1)CN(c1cccnc1)C(=O)CO2 2055796202 PSLLFVVSNGJKTM-FQEVSTJZSA-N 401.850 2.010 0 40 HEAB COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)o1 3660415 DHQFJUBYZAXYDN-UHFFFAOYSA-N 402.432 2.293 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1ncccc1C(=O)O 3886187 IGPQGVJSIXBSEO-UHFFFAOYSA-N 409.489 2.069 0 40 HEAB CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OC)c(Cl)c2)n(C)c1=O 4945146 KSUQSULQKNUWKK-LLVKDONJSA-N 403.870 2.366 0 40 HEAB CCCCN1C(=O)C(=O)N(CC(=O)Nc2ccc(Br)cc2F)C1=O 5568897 SYDTYIRCHARLFD-UHFFFAOYSA-N 400.204 2.118 0 40 HEAB Cc1nc(SCC(=O)N[C@H]2CCS(=O)(=O)C2)c2c3c(sc2n1)CCCC3 6113676 KBGVNLOVZFYHGZ-NSHDSACASA-N 411.574 2.274 0 40 HEAB O=S(=O)(NNc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccccc1 6575497 DVLDVGNMJKJENE-UHFFFAOYSA-N 417.539 2.158 0 40 HEAB O=C(NCCC(=O)N1CCCC1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 8036086 OLUKBTMUJXMUDO-UHFFFAOYSA-N 419.478 2.369 0 40 HEAB CCOc1ccccc1NC(=O)Cn1ccn(Cc2ccccc2OC)c(=O)c1=O 9405624 JDBCRRKIENCOAG-UHFFFAOYSA-N 409.442 2.104 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)NCc3ccncc3)ccc2Cl)C[C@H](C)O1 9442029 USDUGZJKMJNHGC-KBPBESRZSA-N 423.922 2.463 0 40 HEAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3CCN(C=O)CC3)ccc2C)c1 10112077 WABMNEJBXRYKOX-UHFFFAOYSA-N 415.515 2.327 0 40 HEAB O=c1ccc(-c2ccncc2)nn1CCNS(=O)(=O)c1ccc2c(c1)CCCC2 11744844 OSEOKNRSHPGYFH-UHFFFAOYSA-N 410.499 2.163 0 40 HEAB O=S(=O)(c1ccc(Sc2nccn2Cc2ccccc2)nc1)N1CCOCC1 12548341 SGOVBFQXEUIQFM-UHFFFAOYSA-N 416.528 2.499 0 40 HEAB CCN(CC)c1ccc(C(=O)O[C@@H](C)C(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)cc1 12553929 JETGFDWDESOKFR-MAUKXSAKSA-N 410.536 2.114 0 40 HEAB Cc1nn(CC(=O)NCCc2cc(Cl)c3c(c2)OCCO3)c(=O)c2ccccc12 12740333 CDTZZKZKCTZCQF-UHFFFAOYSA-N 413.861 2.488 0 40 HEAB O=C(Nc1ccc(Cl)c(Cl)c1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12821109 CFLVDKXXDVNTQA-SNVBAGLBSA-N 404.275 2.097 0 40 HEAB O=C(COc1ccccc1F)NCCCS(=O)(=O)N1CCc2ccccc2C1 16849331 VKPIWFMVKDRAPH-UHFFFAOYSA-N 406.479 2.099 0 40 HEAB CCc1cc(C(=O)N2CCc3nc([C@H]4CCCCN4C(C)=O)nc(NC)c3C2)on1 19710933 JVYHPMZAYZCLDT-QGZVFWFLSA-N 412.494 2.341 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(O)cc1 20609317 FZMACCJPFGFVPQ-XGHXRCDJSA-N 424.478 2.405 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)NCc1cccnc1 22248537 XKQAHLYOJFPSPG-UHFFFAOYSA-N 411.911 2.461 0 40 HEAB O=C(NCc1cccs1)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1 23135230 NRRDSPQVTAHNJP-UHFFFAOYSA-N 419.461 2.029 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccc(OC)c(F)c3)CC2)c1 24359623 NLTBEUOROWJKJX-UHFFFAOYSA-N 422.478 2.127 0 40 HEAB CCC(=O)c1ccc(OC[C@H](O)CSc2nnc(N3CCOCC3)n2CC)cc1 24832027 FOVZBHCFSBKFOX-INIZCTEOSA-N 420.535 2.259 0 40 HEAB O=C([C@H]1CCCO1)N1CCN(C[C@H](O)Cn2c3ccccc3c3ccccc32)CC1 24947388 VMBACPRUKBNBLK-FDDCHVKYSA-N 407.514 2.479 0 40 HEAB COc1ccc(S(=O)(=O)NCCNC(=O)c2ccc(C(F)(F)F)cc2)cc1 24978266 UXKLLNOGBADPGG-UHFFFAOYSA-N 402.394 2.422 0 40 HEAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(C(=O)CC2CCCC2)CC1 31195782 JSSTUIITKRGUBW-JOCHJYFZSA-N 424.545 2.466 0 40 HEAB CCOC(=O)c1c(C)oc2ncn(CC(=O)Nc3cc(C(C)(C)C)no3)c(=O)c12 31758414 NQCYJGPLCJZMML-UHFFFAOYSA-N 402.407 2.399 0 40 HEAB Cc1ccc(C)c(NC(=O)Cn2cccc3c(=O)n(Cc4ccncc4)c(=O)nc2-3)c1 32615489 XDSITVGVYBUFTI-UHFFFAOYSA-N 415.453 2.209 0 40 HEAB O=C(CN(C(=O)CNC(=O)c1cccs1)c1cccnc1)NC1CCCCC1 35310743 JRTSLSQUCMGJQD-UHFFFAOYSA-N 400.504 2.355 0 40 HEAB C[C@H](CCc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 36185088 XADHBXDKNBFBCR-GOSISDBHSA-N 415.559 2.374 0 40 HEAB O=S(=O)(c1cccc(F)c1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 46542911 XWAHVVYPEVINAK-UHFFFAOYSA-N 418.899 2.174 0 40 HEAB COC(=O)C[C@H](NC(=O)Cn1ccc(=O)c2ccccc21)c1ccc(OC)c(OC)c1 48299218 HVNWYQSMOVHTAN-KRWDZBQOSA-N 424.453 2.439 0 40 HEAB CCCCCCN(CCN1CCOCC1)S(=O)(=O)c1c(C)nn(C)c1Cl 48309674 WLHYNWRLCUNTCG-UHFFFAOYSA-N 406.980 2.285 0 40 HEAB O=C([C@H]1CCN(c2cccc(Br)c2)C1=O)N1CCN2CCCC[C@@H]2C1 65499464 DQPUICHZYFTAJX-IAGOWNOFSA-N 406.324 2.499 0 40 HEAB CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@H](O)c2ccc(C(F)(F)F)cc2)c1 70640244 ZFPYBUUZOVXKBY-INIZCTEOSA-N 409.364 2.452 0 40 HEAB O=C(NCC1CCN(S(=O)(=O)c2cccnc2)CC1)Nc1ccc2c(c1)OCO2 70933746 PLPDCEAFAWDJQO-UHFFFAOYSA-N 418.475 2.033 0 40 HEAB CCOC(=O)c1cccc(NC(=O)CCCn2c(=O)[nH]c3ccsc3c2=O)c1 71007975 HFNMVRMZJLOKAD-UHFFFAOYSA-N 401.444 2.347 0 40 HEAB CC(C)n1nccc1C(=O)N1CCC[C@@H]([C@H]2Nc3ccccc3S(=O)(=O)N2)C1 72342596 WUSQDKSZISRWJE-KDOFPFPSSA-N 403.508 2.046 0 40 HEAB COCCC(=O)N1CCO[C@](Cc2cccc(-c3ccncc3)c2)(C(=O)N(C)C)C1 72389076 BVCFCHZQYPBXCG-QHCPKHFHSA-N 411.502 2.013 0 40 HEAB C[C@]1(c2ccccc2)CC(=O)N(CCC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)C1=O 79190894 WDAYFDBHKRSCJO-MFSJNOQSSA-N 411.546 2.474 0 40 HEAB biogenic Cc1nc(-c2cccc(NC(=O)C3CN(c4ncnc5c4nnn5C)C3)c2)cs1 96096763 CKEQCQUYMXDZLU-UHFFFAOYSA-N 406.475 2.265 0 40 HEAB COCCN1CCN(c2ccc3ccc(C(=O)NCCc4ccncc4)cn23)CC1 96155909 QWHCIHVKNFUYTQ-UHFFFAOYSA-N 407.518 2.075 0 40 HEAB O=S(=O)(c1cccs1)N1CCC2(CC1)COCCN(Cc1ccncc1)C2 96239953 MOAYITUBJWDPGG-UHFFFAOYSA-N 407.561 2.446 0 40 HEAB O=S(=O)(c1ccc(F)c(F)c1)N1CCCn2nnc(CN3CCCCC3)c2C1 96259605 KXEIWJDMKDETTI-UHFFFAOYSA-N 411.478 2.137 0 40 HEAB CS(=O)(=O)[C@](Br)(I)C(=O)c1ccccc1 96518501 OSPWPRUJOVIBHJ-SECBINFHSA-N 403.035 2.398 0 40 HEAB CCc1ccc(NC(=O)Cn2nc3n(c2=O)CCN(Cc2cccc(C)c2)C3=O)cc1 98213140 FEIKKKPKIQSCNK-UHFFFAOYSA-N 419.485 2.210 0 40 HEAB O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@H]2C=C[C@H]1C2 102314742 VGORDRUIGKTDMY-GVARAGBVSA-N 419.484 2.405 0 40 HEAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCOCC3)cc2C)cc1 224221233 NRAOYMIXYUDVSO-UHFFFAOYSA-N 404.488 2.301 0 40 HEAB CC(C)(C)c1ccc(OCC(N)=O)c(CN2CC[C@H](O)[C@@H](n3ccnc3)CC2)c1 257226367 FKIXXNUJSUZDCF-OALUTQOASA-N 400.523 2.243 0 40 HEAB CCOCCCNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1 408595155 UBYMQZFXXGCWQM-UHFFFAOYSA-N 418.943 2.292 0 40 HEAB CC(C)c1ccc(S(=O)(=O)Nc2ccc(N[C@H]3CS(=O)(=O)C[C@@H]3O)cc2)cc1 575421519 IURXTLLSSMKAEV-OALUTQOASA-N 424.544 2.181 0 40 HEAB O=S(=O)(NC[C@](O)(c1ccccc1)C1CCOCC1)c1cccc2nsnc12 575611588 GLCIPHFUAMLFGA-IBGZPJMESA-N 419.528 2.284 0 40 HEAB C[C@H](C(=O)NC[C@@H]1CCn2ncc(C(N)=O)c2C1)c1ccc(Br)cc1 577302910 FBWXTJUGZGCJBW-NWDGAFQWSA-N 405.296 2.227 0 40 HEAB O=C1C[C@]2(COCCN(c3ncnc4ccsc34)C2)CN1Cc1cncs1 585103256 BFEIUCVOJPWSLD-GOSISDBHSA-N 401.517 2.403 0 40 HEAB Cc1ncsc1C(=O)N1CCC2(CC1)NC(=O)[C@@H]1CN(CC3CCCC3)C[C@@H]12 585106346 YPEZRTTUSXGEPD-SJORKVTESA-N 402.564 2.294 0 40 HEAB O=C(c1ccc2nn[nH]c2c1)N1CCC(Cn2nc(-c3ccncc3)ccc2=O)CC1 585500599 KXPJNRGCISKXDZ-UHFFFAOYSA-N 415.457 2.129 0 40 HEAB COc1cccc(C2(C(=O)N[C@H]3CCN(CCN4CCOCC4)C3)CCCC2)c1 604370940 GJSZRMXLHCZADV-FQEVSTJZSA-N 401.551 2.030 0 40 HEAB CC(C)c1noc(CN2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)n1 1775977730 LFOLJSUKODZDMN-UHFFFAOYSA-N 419.493 2.405 0 40 HEAB CC(C)n1cnc(S(=O)(=O)N2CCC3(CC2)OC(=O)N(c2ccccc2)C3=O)c1 1889059898 DOECIQUUVKMUTO-UHFFFAOYSA-N 418.475 2.171 0 40 HEAB O=C(CN1C(=O)S/C(=C2/C(=O)Nc3ccccc32)C1=O)Nc1ccc2c(c1)OCO2 1102266 QEJFTJYTBMQYRB-WUKNDPDISA-N 423.406 2.413 0 40 HEAB CSCC[C@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCC3)C(=O)O 2091430 UUKASYBOHBOLLK-HNNXBMFYSA-N 405.472 2.291 0 40 HEAB biogenic COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1ccccc1 2308653 SVMYQPSHAOSWMI-LYPXWFNGSA-N 406.463 2.114 0 40 HEAB Cc1nc2sc3c(c2c(=O)n1NC(=O)c1c(Br)cnn1C)CCC3 2776667 GZYHFPXQBQDTQN-UHFFFAOYSA-N 408.281 2.135 0 40 HEAB N=C1c2ccccc2CN1NC(=O)CCCCC(=O)NN1Cc2ccccc2C1=N 3288693 ZQKVFNCBFXDZJP-UHFFFAOYSA-N 404.474 2.292 0 40 HEAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)NCC(F)(F)F)C3=O)ccc2c1 3360129 BVLAYBQQXKDTLI-SFHVURJKSA-N 409.364 2.294 0 40 HEAB CC1=C(C(=O)OCC(C)C)[C@H](c2cccc(F)c2)c2c(n(C)c(=O)n(C)c2=O)N1 4291695 WOKUYCNWIDADFN-INIZCTEOSA-N 401.438 2.254 0 40 HEAB CCOCCn1c(=O)c2c(nc3n(-c4ccc(C)c(C)c4)c(C)c(C)n23)n(C)c1=O 4386374 IJWXVOCUKDRWNT-UHFFFAOYSA-N 409.490 2.409 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)[C@H]2c2ccccc2)cc1 4680794 PUINCGZEIJHUKO-HXUWFJFHSA-N 415.515 2.452 0 40 HEAB O=C1CCc2cc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc3c2N1CCC3 5154100 YUAXMKTWGFWLON-UHFFFAOYSA-N 400.456 2.484 0 40 HEAB O=C(Nc1ccc2c(c1)OCCO2)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 5201776 MGZUGJIRIBTRRT-AWEZNQCLSA-N 411.414 2.156 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1 6205011 HQZDWAWKIUITEY-UHFFFAOYSA-N 401.440 2.432 0 40 HEAB CCOC(=O)COc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)OCC)cc1OCC 6595610 VJBNKVNDIIFDSP-SFHVURJKSA-N 422.503 2.383 0 40 HEAB O=C(Oc1ccc(-c2nnco2)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 7000583 RDHFYRUSAJREMO-CQSZACIVSA-N 407.382 2.466 0 40 HEAB CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3 7430946 GUVAQEKRKYXCAI-CYBMUJFWSA-N 409.446 2.304 0 40 HEAB CN(C)[C@@H](CNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)Cc1ccccc1 7683564 VUBOAJSBIILNOJ-MRXNPFEDSA-N 423.966 2.493 0 40 HEAB O=S(=O)(c1ccc(NC[C@@H](c2ccco2)N2CCCCC2)nc1)N1CCOCC1 8063502 ZVZUUAKFKKQPBL-SFHVURJKSA-N 420.535 2.335 0 40 HEAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1Cc1ccccc1 8404410 DIWGINVZAXLOCJ-IBGZPJMESA-N 414.527 2.043 0 40 HEAB Cc1csc(=O)n1CCC(=O)OCc1cc(=O)n2cc(Br)ccc2n1 9882573 QRONLSIOGPLUQP-UHFFFAOYSA-N 424.276 2.122 0 40 HEAB O=C(CN1C(=O)N2CCN=C2c2ccccc21)Nc1ccc(N2CCOCC2)cc1 12117831 GKVDQPDNFNXFEY-UHFFFAOYSA-N 405.458 2.164 0 40 HEAB COc1ccc(C(=O)N2CCC3(CC2)Nc2cc(OC)ccc2S(=O)(=O)N3)cc1 12142606 DBADIZJBNLKVHW-UHFFFAOYSA-N 417.487 2.040 0 40 HEAB Cc1cc(=O)oc2cc(OC(C)C)c(CCC(=O)N[C@H]3CCS(=O)(=O)C3)cc12 12321612 KVJVCXIIHRUVRE-HNNXBMFYSA-N 407.488 2.125 0 40 HEAB CC(=O)N1Cc2ccccc2O[C@@]2(CCCN(C(=O)CCn3nc(C)nc3C)C2)C1 12365349 UPODPKWMLGOGII-JOCHJYFZSA-N 411.506 2.087 0 40 HEAB COC(=O)[C@H](CCSC)NC(=S)N(C)Cc1cc2ccccc2n(C)c1=O 12391307 ABRXIXGEKDIWIB-HNNXBMFYSA-N 407.561 2.140 0 40 HEAB COc1ccc(N[C@@H](C)C(=O)Nc2ccc(Cl)cn2)cc1S(=O)(=O)N(C)C 12593073 UQMIIWLRHAOZAZ-NSHDSACASA-N 412.899 2.433 0 40 HEAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(C[C@H](O)COc2ccccc2)C1=O 12847175 ULWDDDIOUKPLNR-AOMKIAJQSA-N 412.442 2.055 0 40 HEAB CN(Cc1ccc(OCC(=O)NCCSCc2ccco2)cc1)S(C)(=O)=O 14401626 CGZAAKDUECFGEZ-UHFFFAOYSA-N 412.533 2.099 0 40 HEAB COc1ccc([C@H](CNC(=O)c2cc(S(N)(=O)=O)ccc2C)N2CCCC2)cc1 17911973 ZCFFTBNKBPXFNI-FQEVSTJZSA-N 417.531 2.218 0 40 HEAB COc1ccccc1NC(=O)[C@@H]1CN(C(=O)Cc2ccccn2)Cc2cn(C)nc21 19696116 BENMPOGHMRWPCM-QGZVFWFLSA-N 405.458 2.131 0 40 HEAB CNC(=O)c1ccc(-c2ccc(CNC(=O)CCn3nc(C)nc3C)cc2)nc1C 19700572 UPQMWIDACIXBEJ-UHFFFAOYSA-N 406.490 2.331 0 40 HEAB Cn1c(=O)c(C(=O)N[C@@H](CCN2CCOCC2)c2ccccc2)nc2ccccc21 19715744 ZEZRHDSQJSTGJO-SFHVURJKSA-N 406.486 2.127 0 40 HEAB COc1ccc(CCNC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1 20239247 GJOVZJVWPRHLFZ-HNNXBMFYSA-N 406.504 2.217 0 40 HEAB O=C(NCc1ccc(Cl)cc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23105352 YWYAWKQOEGRUNU-UHFFFAOYSA-N 415.877 2.029 0 40 HEAB CCOC(=O)N1CCC(C(=O)N2CCN(Cc3cc(OC)ccc3OC)CC2)CC1 30107567 UBWLIHZGQHZXDM-UHFFFAOYSA-N 419.522 2.217 0 40 HEAB O=C(O)[C@H](c1c[nH]c2ccc(Cl)cc12)N1CCN(c2ncnc3[nH]cnc23)CC1 31809071 IGNDBVGYNQOARC-INIZCTEOSA-N 411.853 2.436 0 40 HEAB C[C@H](NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1 35288730 AIXSPIBFJIRTQZ-ROUUACIJSA-N 401.532 2.259 0 40 HEAB CCOc1cc2c(cc1[C@H]1CC(=O)Nc3c1c(C)nn3-c1ccc(=O)[nH]n1)O[C@@H](C)C2 36360388 LHMYVCVNOGMEMM-XHDPSFHLSA-N 421.457 2.460 0 40 HEAB Cc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)c(C)c1 40089968 UXUAZXITVBBHHY-CMDGGOBGSA-N 413.499 2.076 0 40 HEAB CC(=O)c1cccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(C)cc3)c2=O)c1 40478034 QYQMQOCWZHLHEC-UHFFFAOYSA-N 416.441 2.186 0 40 HEAB CC(C)C[C@H](C(=O)NCc1cccnc1-n1cccn1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 46707708 OHTAXFNEANGKGJ-CEXWTWQISA-N 421.501 2.249 0 40 HEAB COc1cc(I)c(Cl)cc1C(=O)N[C@H](C)C(=O)N(C)C 48220775 HKTQNDCLNODHKA-SSDOTTSWSA-N 410.639 2.160 0 40 HEAB O=C(N[C@H]1CS(=O)(=O)C[C@H]1N1CCCC1)c1cccc(Oc2ccccc2)c1 58217533 FUIVQIKDECMHLM-VQTJNVASSA-N 400.500 2.470 0 40 HEAB CCOC(=O)CN(c1ccc(F)c(F)c1)S(=O)(=O)c1ccc2nnc(C)n2c1 65199223 RPGWMKPIVWXPBF-UHFFFAOYSA-N 410.402 2.074 0 40 HEAB C[C@H](O)C[C@H](C)CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 72293648 MWCJJJFSRVAJKG-HOTGVXAUSA-N 408.564 2.099 0 40 HEAB COC[C@@H](C)NC(=O)CN1CCC2(CC1)Nc1cc(Cl)ccc1C1=NCCCN12 72342679 BAPFOACDBMAKPL-OAHLLOKOSA-N 419.957 2.161 0 40 HEAB O=C(Nc1ccc([S@@](=O)C(F)(F)F)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 79019396 ASTOCHPWFFPCDK-POXGOYDTSA-N 419.425 2.169 0 40 HEAB COC(=O)CCNC(=O)c1cn(-c2cc(OC)ccc2OC)c(=O)c2ccccc12 79492960 DJWARJUNFDJLBY-UHFFFAOYSA-N 410.426 2.301 0 40 HEAB Cc1nnc2ccc(N3CCN(C(=O)c4ccn(-c5cccc(Cl)c5)n4)CC3)nn12 89740940 YVICPOQUBLDXES-UHFFFAOYSA-N 422.880 2.234 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@](C)(CC)CC(=O)O)ccc1OC 95970265 WVGAMAUSBVAWME-SFHVURJKSA-N 400.497 2.099 0 40 HEAB C[C@@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1cc2cc3c4c(c2oc1=O)CCCN4CCC3 100110161 IVKIWNTUSNLPBN-CDHQVMDDSA-N 409.530 2.131 0 40 HEAB O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccnn1Cc1cccc(Cl)c1 100798888 UHBCSPNBWPOSQX-LSOMNZGLSA-N 410.861 2.330 0 40 HEAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2F)CC1 103506495 RCRILMIJQNKFIH-SOLBZPMBSA-N 411.543 2.073 0 40 HEAB CCOC(=O)[C@]1(CN)[C@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 218107368 ISKDFYVKIGXWFK-SVFBPWRDSA-N 403.500 2.452 0 40 HEAB COc1ccccc1CN1CC(=O)N(c2cccc(Cl)c2)[C@H]2CS(=O)(=O)C[C@H]21 230070095 LNHSHTSIYFNRGK-MSOLQXFVSA-N 420.918 2.363 0 40 HEAB CCN(CC)CCNC(=O)[C@H]1C[C@H]2CC[C@H]1C[C@]21NC(=O)c2ccc(OC)cc2O1 247950277 LMFWRRWMWGNVMT-VBOPQPRHSA-N 415.534 2.408 0 40 HEAB Cc1ccc(C2(C(=O)N3CCC[C@](C(N)=O)(c4ccccn4)C3)CCOCC2)cc1 257237425 HGKKVEVGNDWLCM-XMMPIXPASA-N 407.514 2.484 0 40 HEAB CC(=O)N1CCN([C@H]2CCN(C(=O)c3oc4c(F)cccc4c3C)CC[C@@H]2O)CC1 257314428 UWXKKFLIHMXRIS-OALUTQOASA-N 417.481 2.010 0 40 HEAB Cc1ncc(C(=O)N2CCC[C@](COc3ccc(F)cc3)(CC(N)=O)C2)c(C)n1 257332117 XVVOSMXCBWFCBX-NRFANRHFSA-N 400.454 2.409 0 40 HEAB Cc1cccc(N([C@@H](C)C(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)c1 260903724 QANLRKMOYFBBQL-RDJZCZTQSA-N 404.488 2.106 0 40 HEAB CCCS(=O)(=O)N1C[C@H](c2cn(C(C)C)cn2)[C@]2(CCN(CC3CC3)C2=O)C1 306132593 LNAQIHUOQGTVAV-XLIONFOSSA-N 408.568 2.232 0 40 HEAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)NCCO 408526842 CPYUCFFFAOLEMA-UHFFFAOYSA-N 419.286 2.282 0 40 HEAB Cc1cccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408668849 VSOIDOCHWLCXKQ-GYWCDFCBSA-N 410.470 2.308 0 40 HEAB COc1ccc2c(ccn2CC(=O)NCCN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c1 524731392 VREDRVMSHSWCDT-MJGOQNOKSA-N 420.513 2.047 0 40 HEAB biogenic COc1ncccc1NC(=O)[C@H](CCSC)n1c(O)nc2ccccc2c1=O 524732497 JLQXZUNHHYMBEA-HNNXBMFYSA-N 400.460 2.439 0 40 HEAB CN(C1CN(c2ccc3nnc(C4CCC4)n3n2)C1)S(=O)(=O)C1CCCCC1 1565523364 LZRWWGSXPYTYIA-UHFFFAOYSA-N 404.540 2.175 0 40 HEAB CNc1ncccc1CN1CCCCc2ccccc2OC[C@@H](O)[C@@H](O)[C@@H](OC)C1 2037971308 GJOXYBPHPBVXEI-BAGYTPMASA-N 415.534 2.077 0 40 HEAB O=S(=O)(O)c1ccccc1Nc1ccnc(Nc2ccccc2S(=O)(=O)O)n1 2314774 CGRNQQJRGPKWOA-UHFFFAOYSA-N 422.444 2.457 0 40 HEAB C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)NCc2cccs2)C1=O 3595495 QUKHMUJXCNRZQL-SFHVURJKSA-N 409.414 2.433 0 40 HEAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCC(N)=O 4545785 VTJULLGOTJGOMN-CXUHLZMHSA-N 413.405 2.181 0 40 HEAB COC(=O)C1=C(CSc2nccn2C)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 4911443 AEEQVGPLSBBXMW-INIZCTEOSA-N 418.475 2.011 0 40 HEAB O=C(CSc1nnc(Cc2ccccc2)o1)N1CCN(C(=O)c2ccco2)CC1 6580073 PIFRQYBYFXUDDG-UHFFFAOYSA-N 412.471 2.330 0 40 HEAB COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1S(=O)(=O)NC(C)C 8475908 YGCZIKFVUDZLJD-UHFFFAOYSA-N 406.460 2.405 0 40 HEAB O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)Nc1cccc(Cl)c1 9001041 ARTFWBASCJIGBW-UHFFFAOYSA-N 421.844 2.294 0 40 HEAB COc1cccc(C(=O)N(CCS(=O)(=O)N2CCCC2)Cc2ccncc2)c1 9061223 OVSLKRQYIWIXRT-UHFFFAOYSA-N 403.504 2.158 0 40 HEAB COc1cccc([C@@H](CNC(=O)Cn2cnc3ccccc3c2=O)N2CCCC2)c1 9952669 FNARHYOJMMJLGZ-OAQYLSRUSA-N 406.486 2.358 0 40 HEAB COc1ccc(CCNC(=O)[C@@H](C)NS(=O)(=O)/C=C/c2ccccc2)cc1OC 10025650 DBABSWGEASMRNU-WCRPCQDQSA-N 418.515 2.341 0 40 HEAB CCc1ccccc1NS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1C 11858273 OWCDYNZHMXCTSU-UHFFFAOYSA-N 408.501 2.425 0 40 HEAB C[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)N1Cc2ccccc2OC[C@@H]1CN(C)C 12366227 WVMMDXYKPSUQQZ-JXFKEZNVSA-N 413.493 2.224 0 40 HEAB Cc1cc(C)c2c(=O)n(CC(=O)Nc3ccc(Br)cc3)c(=O)n(C)c2n1 12446284 AHUMVHFQDOHHDR-UHFFFAOYSA-N 417.263 2.113 0 40 HEAB NS(=O)(=O)c1ccc(CNC(=O)CCOc2cccc(Br)c2)cc1 12981989 HIJZVJZUSJKZPG-UHFFFAOYSA-N 413.293 2.182 0 40 HEAB Cc1c(C)c2ccc(OCC(=O)NCCC(=O)Nc3nccs3)cc2oc1=O 13718528 NIHVGGLBYDRATB-UHFFFAOYSA-N 401.444 2.390 0 40 HEAB COCCN1C[C@H](C(=O)N[C@@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)CC1=O 19461491 GAYUXKIIAWZNMQ-VQIMIIECSA-N 423.517 2.163 0 40 HEAB CC(=O)N[C@H]1C[C@@H](CCNC(=O)c2ccc(N)nc2)O[C@@H](c2ccccc2F)C1 19712391 CBPQYKKJFVSFIU-FRQCXROJSA-N 400.454 2.348 0 40 HEAB Cc1nc([C@H]2CCCCN2C(=O)CN2CCCCCC2=O)nc2c1CCC(=O)N2C 19741179 VKFPPFMXTCVHHS-QGZVFWFLSA-N 413.522 2.150 0 40 HEAB COC(=O)c1sc2nc(C)nc(N3CCCN(CC(=O)NC(C)C)CC3)c2c1C 26706160 RXWRRCGLQLMDSW-UHFFFAOYSA-N 419.551 2.131 0 40 HEAB C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CCCN2C(=O)c3ccccc3C2=O)C1=O 30972299 FQTJFHUOOWDPBS-NRFANRHFSA-N 413.380 2.418 0 40 HEAB CCCS(=O)(=O)N1CCC(NC(=O)c2cc(Br)ccc2O)CC1 32736965 NQLUVDPDDQNTSN-UHFFFAOYSA-N 405.314 2.089 0 40 HEAB O=C(NC[C@@H](c1ccccc1Cl)N1CCOCC1)c1cnc2sccn2c1=O 32818222 SYUFKTNGMBDKPZ-INIZCTEOSA-N 418.906 2.213 0 40 HEAB COC(=O)c1c(NC(=O)CN2CCN(c3ccccc3O)CC2)sc2c1CCC2 35477399 OQVAXAWVOKTIGZ-UHFFFAOYSA-N 415.515 2.490 0 40 HEAB CCc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)s1 40117082 DXPGZUACEWPUDT-UHFFFAOYSA-N 407.561 2.177 0 40 HEAB CCCCn1c(N)c(N(C)C(=O)c2cc(F)cc(Br)c2)c(=O)[nH]c1=O 40129145 VSGNHXIOYMQRPR-UHFFFAOYSA-N 413.247 2.097 0 40 HEAB Cc1cc(C)n(C[C@@H](C)CNC(=O)c2sccc2S(=O)(=O)N2CCCC2)n1 48236465 YQYDZLWGEHVPOX-ZDUSSCGKSA-N 410.565 2.412 0 40 HEAB O=C1CN(C(=O)c2ccc(CNC(=O)c3ccc4c5c(cccc35)CC4)cc2)CCN1 53991769 NDDROICYJGENKV-UHFFFAOYSA-N 413.477 2.440 0 40 HEAB COc1ccc(CN2CC(=O)N(c3cccc(C)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 57747472 VAGSTCYDJHSHKX-VQTJNVASSA-N 400.500 2.018 0 40 HEAB CCN(CC)S(=O)(=O)N1CCN(Cc2ccc(OCc3cccnc3)cc2)CC1 57992111 PIVBKNWSHCYWKP-UHFFFAOYSA-N 418.563 2.365 0 40 HEAB CCN(CC)[C@H]1N(C(=O)c2ccc(OC)cc2)N=C2c3ccccc3S(=O)(=O)N21 59417237 SQRAJAPPLCEXIM-FQEVSTJZSA-N 414.487 2.143 0 40 HEAB O=C(C[C@H](CN1CCN(c2ccccn2)CC1)C(=O)O)NCc1ccccc1Cl 71284153 RSCYMDPXCCXQSJ-QGZVFWFLSA-N 416.909 2.264 0 40 HEAB C[C@@H](CN(C)Cc1ccccc1)NC(=O)CNC(=O)c1ccc(Br)o1 95463201 YXGUQOYTOFEZDC-ZDUSSCGKSA-N 408.296 2.409 0 40 HEAB Cc1nc(-c2ccc(S(=O)(=O)NCCCc3nnc4n3CCCC4)cc2)co1 95465275 JPDRXOBXRWTOTI-UHFFFAOYSA-N 401.492 2.489 0 40 HEAB CC(=O)N1CC(=O)N(c2ccsc2)C[C@]12CCN(C(=O)Cc1ccc(C)cc1)C2 96238236 FNRKBDHPXPTTOE-JOCHJYFZSA-N 411.527 2.465 0 40 HEAB COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3ccccc3N1[C@H]2C(=O)c1cccs1 103458158 CSEZIKXGSARMAM-XGXHKWSGSA-N 408.479 2.463 0 40 HEAB CCCSc1nnc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)s1 222606618 QZUTWHSVHYFMMN-UHFFFAOYSA-N 400.551 2.441 0 40 HEAB Cc1n[nH]c(C)c1CC(=O)N1CCC2(CC1)C[C@@H](O)[C@H](c1ccccc1)N(C)C2=O 257264066 LSTKOWQYFTWYRC-CTNGQTDRSA-N 410.518 2.142 0 40 HEAB Cc1cc(-c2cnc(N)nc2)cc([C@@H]2CN(C(=O)Cc3csc(C)n3)CCO2)n1 257299324 RPOCMMREMCZBTM-SFHVURJKSA-N 410.503 2.337 0 40 HEAB CC(C)n1cc(CN2C[C@@H]3Cc4nnc(C(=O)NCc5ccccc5)n4C[C@H]3C2)cn1 306127277 FTYWOYQVZZJNBH-VQTJNVASSA-N 419.533 2.290 0 40 HEAB O=C(NC1CC1)c1nnc2n1CC1(CC2)CCN(Cc2ccc3c(c2)OCO3)CC1 306141936 WKTJUDWJSXNGLK-UHFFFAOYSA-N 409.490 2.128 0 40 HEAB COC[C@@H](C)NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 408616349 XVTOZVMBRWIOBE-MRXNPFEDSA-N 406.504 2.350 0 40 HEAB COc1ccc(C)cc1NC(=O)[C@H](C)NS(=O)(=O)c1ccc(OC)c(OC)c1 409393842 YPXXBOZTNHLPFF-ZDUSSCGKSA-N 408.476 2.326 0 40 HEAB Cc1cc(C)n(-c2ccc(=O)n(CC3CN(C(=O)c4c[nH]c5ccccc45)C3)n2)n1 585605399 DZGRQHMNOTWRLO-UHFFFAOYSA-N 402.458 2.299 0 40 HEAB Cc1ccc2c(c1)C(=O)O[C@](C)(C(=O)Nc1ccc(C)c(N3C(=O)CNC3=O)c1)C2 1128997284 MHPYKVATVAZQKM-QFIPXVFZSA-N 407.426 2.470 0 40 HEAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(Cc1ccnn1C)CC2 1549166481 FKKJAAJMANDPNE-OAQYLSRUSA-N 423.561 2.491 0 40 HEAB Cc1nc(C)c(CN2CC[C@H]3[C@H](CC(=O)NCc4ncccn4)OC[C@H]3C2)s1 1565551432 FIDANGRYDPFKQD-ZACQAIPSSA-N 401.536 2.093 0 40 HEAB O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)[C@@H]2CCc3ccccc3C2)CC1 1653546032 SENCXQHAGZEJBO-HXUWFJFHSA-N 402.491 2.471 0 40 HEAB FC(F)(F)c1nnc2ccc(N3CCN(c4cnc5ccccc5n4)CC3)nn12 1775976704 DKUFHUUKENLVJP-UHFFFAOYSA-N 400.368 2.413 0 40 HEAB COc1cc(CN(C)C[C@]2(O)CCN(c3ccccn3)C2)ccc1OCCN(C)C 2037924058 UCVZTRBONIEEGV-HSZRJFAPSA-N 414.550 2.104 0 40 HEAB CN1CCC(NC(=O)[C@H]2C[C@@H]3CCN(C(=O)c4cccc(Cl)c4)C[C@@H]3O2)CC1 2055718114 RFKWNHWWRCVWJN-KYNGSXCRSA-N 405.926 2.170 0 40 HEAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC3=NCCS3)c2)cc1 2643009 ZRWGLGKYCVWXCU-UHFFFAOYSA-N 405.501 2.353 0 40 HEAB CN(Cc1ccn(C)n1)C(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl 2793212 IULJDCNVGVTLNU-UHFFFAOYSA-N 405.307 2.249 0 40 HEAB COc1ccc2c(c1)CCC[C@@]21NC(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O 3291404 ZPWZTGGDCVITOL-HSZRJFAPSA-N 422.437 2.433 0 40 HEAB COC(=O)N[C@@H]1CSC[C@@H]1OC(=O)CCCCCN1C(=O)c2ccccc2C1=O 3618913 GBRNLKNGGALXHA-CVEARBPZSA-N 420.487 2.226 0 40 HEAB CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)[C@@H](c3ccccc3F)C2)cc1 4036179 LTDRZLYUKSUHNN-QGZVFWFLSA-N 411.480 2.308 0 40 HEAB CCOc1cc([C@@H]2C(C(N)=O)=C(C)N=C3N=NNN32)cc(Br)c1OC 4368729 CHYGJULGVVNJJU-GFCCVEGCSA-N 409.244 2.214 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21)Nc1ccc(F)cc1 4483212 ZDQTVERLMUXYAC-CVEARBPZSA-N 401.785 2.411 0 40 HEAB N=C(O)C1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)CC1 5018862 HPESXNPAYCSWLL-UHFFFAOYSA-N 409.508 2.060 0 40 HEAB CCN(C(=O)COC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O)C1CCCCC1 5068008 DDBIWSPPATUHPI-BTYIYWSLSA-N 407.511 2.212 0 40 HEAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1nc2ccsc2c(=O)[nH]1 5116586 OSUFDVXWRCBRHN-INIZCTEOSA-N 410.455 2.257 0 40 HEAB CC(C)C[C@H]1NC(=O)N(CC(=O)Nc2cccc(I)c2)C1=O 6077339 DEQGYTHBEHTUCO-GFCCVEGCSA-N 415.231 2.196 0 40 HEAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCO)c(C)c2)cc1C 7362123 APMDWAPWOAOQES-UHFFFAOYSA-N 406.504 2.290 0 40 HEAB COc1cc(CC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc(OC)c1OC 7782569 FSOHMFQASAKYCN-UHFFFAOYSA-N 422.503 2.452 0 40 HEAB O=C(CC1CCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 8090145 LLQQUZNIOSBMDK-UHFFFAOYSA-N 408.520 2.261 0 40 HEAB Cc1ccccc1N1C[C@@H](C(=O)Nc2ccccc2C(=O)N2CCOCC2)CC1=O 8217295 JPNOYVHPQVWCAQ-KRWDZBQOSA-N 407.470 2.459 0 40 HEAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O 8624335 SCCLSJBMIHRBAX-HYBUGGRVSA-N 419.481 2.087 0 40 HEAB O=C(c1ccccc1O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 12906356 CYDTZTNCTHJEMN-UHFFFAOYSA-N 400.500 2.418 0 40 HEAB Cc1c(Cl)cccc1NC(=O)CNC(=O)Cn1cnc2ccc(F)cc2c1=O 12989532 RLOXZNGTQAMNDA-UHFFFAOYSA-N 402.813 2.252 0 40 HEAB COc1cc([C@@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@H]2CO)cc(OC)c1O 13400293 GZXPCBAETDEQAX-YJBOKZPZSA-N 416.382 2.398 0 40 HEAB biogenic COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCCN1CCC(C)CC1 13667845 FUNWTXWFBXDKBM-UHFFFAOYSA-N 423.579 2.332 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@@H](CC)N(c2ccc(C)cc2)S(C)(=O)=O)CC1 13713547 SRPOMIOADWTHNN-GOSISDBHSA-N 410.536 2.341 0 40 HEAB CS(=O)(=O)N1CCC[C@H](C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)C1 13790085 RQJZSOAJCLIWQW-LBPRGKRZSA-N 409.489 2.149 0 40 HEAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](O4)[C@@H]3C2=O)cc1 13858039 NCGZRQLIYBYCTI-RMCFBFJYSA-N 418.515 2.305 0 40 HEAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1=NN(C)C(=O)CC1 16201333 KHIXTSRXBXWTRO-UHFFFAOYSA-N 404.776 2.364 0 40 HEAB COc1nc(OCCNC(=O)Nc2ccc(Cl)c(Cl)c2)nc(N(C)C)n1 16887191 DXRIQYHFENTIRL-UHFFFAOYSA-N 401.254 2.454 0 40 HEAB COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccccc1)O[C@@H]2c1ccccc1 17175883 WXHWUFKLCLYPBR-XUFREYRYSA-N 423.465 2.333 0 40 HEAB CN1CCc2nc([C@@H]3CCCN(C(=O)COc4cccc(F)c4)C3)nc(O)c2C1 19590245 GSQZYCWWFSZOBN-CQSZACIVSA-N 400.454 2.094 0 40 HEAB CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@H]2CCCN2C(=O)CN2CCCC2)n1 19689377 UYVIDCWJCCVMBH-LJQANCHMSA-N 422.533 2.068 0 40 HEAB CNC(=O)[C@@]1(Cc2cc(-c3ccccc3C)no2)CCN(C(=O)c2cnccn2)C1 19703576 ANZUSKTVUSJLRT-JOCHJYFZSA-N 405.458 2.261 0 40 HEAB CNc1nc([C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)nc2c1CN(C)CC2 19710595 IVXFAYHFVWJAPY-HNNXBMFYSA-N 401.536 2.075 0 40 HEAB Cc1cn2c(=O)c(C(=O)N[C@@H](CCN3CCOCC3)c3ccccc3)cnc2s1 19717138 GBDKLJJVPGUVKY-SFHVURJKSA-N 412.515 2.258 0 40 HEAB CCN(CCC(=O)N1CCC[C@@H]1c1ncc(C(N)=O)c(C)n1)c1cccc(OC)c1 19756036 FJBAOJLOCXWPEF-LJQANCHMSA-N 411.506 2.473 0 40 HEAB CCN(CC(=O)NCCCOC(C)C)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930296 NRNWNWNHZFXDDG-UHFFFAOYSA-N 406.932 2.291 0 40 HEAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCN)ncnc4c23)CO1 20051705 UKKXLHPBTURVFD-UHFFFAOYSA-N 414.535 2.298 0 40 HEAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1 22023461 QGEQWEDWJCZLRE-SNVBAGLBSA-N 420.434 2.493 0 40 HEAB CCC[C@H](C)NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1 22250318 KUNUZXSPZYZGRS-ZDUSSCGKSA-N 404.916 2.045 0 40 HEAB O=C(CSc1nnnn1Cc1ccccc1)N1CCN(Cc2ccccc2)CC1 23864680 GMVLDHRVIGLMQH-UHFFFAOYSA-N 408.531 2.158 0 40 HEAB Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc2c(c1)OCCO2 32827099 YKANXJUONDVYAU-UHFFFAOYSA-N 405.476 2.223 0 40 HEAB Cc1cc(C)n(CCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)n1 32906171 QJGBBPKISNHMCP-UHFFFAOYSA-N 413.522 2.202 0 40 HEAB COc1cc2c(c3oc(=O)c(CC(=O)N[C@H](C)C(=O)O)c(C)c13)CCC(C)(C)O2 36579988 MWLZBPRTRQGZCY-LLVKDONJSA-N 403.431 2.345 0 40 HEAB biogenic Cc1oc(C(=O)N(C)C[C@@H]2COc3ccccc3O2)cc1S(=O)(=O)N1CCCC1 40129752 DJPAWGHECBHEKY-OAHLLOKOSA-N 420.487 2.285 0 40 HEAB COCc1nn2c(nnc3c(=O)n(CCC(=O)O)ccc32)c1-c1ccc(Cl)cc1 40396162 YOAMODFJENTMSB-UHFFFAOYSA-N 413.821 2.381 0 40 HEAB CCOCc1nn2c(=O)cc(COC(=O)COc3ccccc3Cl)nc2s1 41077284 TWMXXCOJUBWECV-UHFFFAOYSA-N 409.851 2.463 0 40 HEAB CN(C)S(=O)(=O)N(CC(=O)NCCCc1ccc(F)cc1)c1ccccc1F 44847988 BHAVLTCTLRVQGW-UHFFFAOYSA-N 411.474 2.327 0 40 HEAB Cn1ccnc1C(=O)c1cccc(NC(=O)C(=O)NC2CC(C)(C)NC(C)(C)C2)c1 49550393 PWHUONMBWGNPET-UHFFFAOYSA-N 411.506 2.015 0 40 HEAB COc1ccc(N2C(=O)CN(C3CCCCC3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 63366833 ZWKMNZYOVUVQKG-IRXDYDNUSA-N 412.939 2.496 0 40 HEAB C[C@H]1CN(c2ccc(C(=O)Nc3ccc(CS(C)(=O)=O)cc3)cn2)C[C@@H](C)O1 63984152 PQVABSAPPJRJJK-GASCZTMLSA-N 403.504 2.492 0 40 HEAB CC(C)(C)c1cc(C(=O)N2CCC([C@@H]3Nc4ccccc4S(=O)(=O)N3)CC2)[nH]n1 72338810 PHADGCKHVQIKTO-GOSISDBHSA-N 417.535 2.290 0 40 HEAB CCCc1cc(C(=O)N2CCC[C@H]([C@H]3Nc4ccccc4S(=O)(=O)N3)C2)no1 72342575 OBFBHGRSNJUVSC-UGSOOPFHSA-N 404.492 2.209 0 40 HEAB Cc1c(C(=O)NC[C@H](C)N2CCOCC2)c(=O)oc2ccc(Br)cc12 84067726 GLNINNRUDHVKGZ-NSHDSACASA-N 409.280 2.314 0 40 HEAB O=C(C[C@@H](Cn1cnnn1)c1ccc(Cl)cc1)NCCCc1nnc2ccccn12 95474818 UDFOVVLINKPIEO-INIZCTEOSA-N 424.896 2.292 0 40 HEAB COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)[C@H]3O[C@@]3(C)C(=O)[C@H]12 100305272 TZDGPAORZKZPBB-CFPGLEJPSA-N 402.057 2.189 0 40 HEAB COc1ccc2c(c1)CCC[C@]2(O)CNC(=O)CCc1ccc(S(C)(=O)=O)cc1 238871428 MZUBYZBIKIJVQD-QFIPXVFZSA-N 417.527 2.372 0 40 HEAB Cc1c(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)CC2)cnn1C 248071984 XUPRBKLOWCBTQM-IKICRFKJSA-N 408.568 2.070 0 40 HEAB CC(C)n1ccc(C(=O)N2CCN(C)[C@@H](C(=O)Nc3cccc(N4CCCC4)c3)C2)n1 257289636 PZNVLAYTZJBYSS-OAQYLSRUSA-N 424.549 2.459 0 40 HEAB O=C(O)COc1cccc(CN2C[C@]3(F)CN(Cc4ccccc4)C(=O)[C@]3(F)C2)c1 306139851 UCFONRLSDLMWHG-FCHUYYIVSA-N 416.424 2.425 0 40 HEAB C[C@H](Oc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1)C(=O)N1CCOCC1 408603430 JVKZUFJKGPPXDP-AWEZNQCLSA-N 408.451 2.253 0 40 HEAB O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1cccc(Cl)c1 408713434 YQGHHZHNNSVYEK-UHFFFAOYSA-N 421.906 2.379 0 40 HEAB C[C@@H](C(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1)N1C(=O)c2ccccc2C1=O 586021623 OTVFBRNCMSMORT-KBPBESRZSA-N 401.463 2.187 0 40 HEAB O=C1CNC(=O)c2ccc(C(=O)NCc3cccc(NC(=O)c4ccco4)c3)cc2N1 1624368015 JNPQCKDYOKZSTE-UHFFFAOYSA-N 418.409 2.144 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3OC)CC2)cc1 795873 HFZOLPKKBNYWOP-UHFFFAOYSA-N 418.515 2.421 0 40 HEAB COc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OC(C)C 1093482 FDEACIKJTYNHRI-BJMVGYQFSA-N 402.188 2.267 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)N[C@@H](Cc1ccccc1)C(=O)OC 2128756 IFHNXCJJQQLXTE-INIZCTEOSA-N 416.430 2.396 0 40 HEAB biogenic C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccccc3)o2)C1=O 3362962 OPFZCIBOSWEJQW-FQEVSTJZSA-N 423.454 2.327 0 40 HEAB COCCn1c(=O)c2c(nc3n(-c4ccccc4)c(-c4ccccc4)cn23)n(C)c1=O 4304036 JNLRSGSFIQKILO-UHFFFAOYSA-N 415.453 2.452 0 40 HEAB Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nnc1C1CC1 4946845 FECSBPSIEGFPAK-UHFFFAOYSA-N 421.548 2.208 0 40 HEAB COC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O 5681194 YWIZQJOHWVZVOF-FQEVSTJZSA-N 413.455 2.257 0 40 HEAB CC(C)(CNC[C@H](O)COc1ccccc1)CNC[C@@H](O)COc1ccccc1 6052995 ZZOWGFFBXUUUNE-BGYRXZFFSA-N 402.535 2.072 0 40 HEAB COc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1ccccc1OC(F)F 6578733 JCFDYWVTTKAKTE-UHFFFAOYSA-N 408.357 2.208 0 40 HEAB O=C(NCCSCc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 7642580 CEAOMALOSIWRKS-UHFFFAOYSA-N 420.556 2.371 0 40 HEAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)NCc1ccc(C)cc1 9033985 OSQQZBSWOREVIJ-AOMKIAJQSA-N 424.453 2.489 0 40 HEAB biogenic NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)CCc3ccccc3)CC2)cc1 9985423 MLMPVCKCPJDNAE-UHFFFAOYSA-N 415.515 2.144 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)Nc2cccc(C(=O)OC)c2C)Oc2ccccc21 10009195 FLDOBJHXDJSDTA-GOSISDBHSA-N 418.471 2.337 0 40 HEAB CCOC(=O)C1=C(C)N([C@H]2CCS(=O)(=O)C2)C(=O)N[C@H]1c1ccc(F)cc1F 12756516 NSSRXVJXMLNJEG-LRDDRELGSA-N 414.430 2.055 0 40 HEAB CN(CC(=O)Nc1cc(F)ccc1F)S(=O)(=O)c1ccc2c(c1)OCCCO2 12764994 WMFPAYJZDFBTEV-UHFFFAOYSA-N 412.414 2.385 0 40 HEAB COc1ccc(OC)c(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)c1 12806203 UIHKSZRXJQHDAG-UHFFFAOYSA-N 407.444 2.278 0 40 HEAB COC(=O)[C@H]1CCCN1C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 12919567 WFHBVUWWWKTXIU-GOSISDBHSA-N 402.472 2.289 0 40 HEAB COC(=O)C1=C(CN2C[C@H](C)C[C@@H](C)C2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 13566233 HPQPUHWWPCAXES-ARGWCVDVSA-N 417.506 2.463 0 40 HEAB C[C@@H](C(=O)NCCCc1ccccc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 13649418 CJWDOPGIGZLZEE-INIZCTEOSA-N 418.515 2.361 0 40 HEAB O=C(OCC(=O)N1CCc2sccc2C1)C1CCN(C(=O)c2ccco2)CC1 14306465 AHDVXEHQXVPYCZ-UHFFFAOYSA-N 402.472 2.321 0 40 HEAB COc1ccc(CCNC(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)cc1 15843116 URKIHYAQKYUOCQ-UHFFFAOYSA-N 416.499 2.370 0 40 HEAB biogenic CO[C@@H]1CCC[C@@H](C(=O)N2CCC(c3nc4c(c(=O)[nH]3)CCN(C(C)C)C4)CC2)C1 19448449 SERCAHXESFRVQW-QZTJIDSGSA-N 416.566 2.448 0 40 HEAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)c1 20245683 YYKONJPGVZLXKP-UHFFFAOYSA-N 405.476 2.277 0 40 HEAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccncc2)CC1)c1ccco1 23866493 UXOQRALTCBCCIB-NRFANRHFSA-N 418.497 2.360 0 40 HEAB COc1ccc(C(=O)O[C@@H]2C[C@H](C)OC2=O)cc1S(=O)(=O)N1CCCC[C@H]1C 34870105 BQKQDSYCFUAAED-DVOMOZLQSA-N 411.476 2.119 0 40 HEAB C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)cc2)C1=O 36080455 KTMNGDWBDSMALZ-ZIAGYGMSSA-N 420.512 2.139 0 40 HEAB C[C@@H](C(=O)N1[C@@H](C)CCC[C@H]1C)N1CCN(CC(=O)NCc2ccccc2)CC1 36403469 JKWJMCPPETZFJA-ZCNNSNEGSA-N 400.567 2.098 0 40 HEAB O=C1CN(Cc2ccc(F)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 36601783 PRHSNXBDVVEWJR-MSOLQXFVSA-N 408.882 2.494 0 40 HEAB CCCNC(=O)CN(CCC)C(=O)[C@@H](NC(=O)c1cc(OC)cc(OC)c1)C(C)C 40156891 IHKBUKDVUDMSPG-FQEVSTJZSA-N 421.538 2.223 0 40 HEAB Cc1nc(NC(=O)Cn2nc(N3CCN(c4ccccc4)CC3)ccc2=O)sc1C 44917991 OACFPNBYQSTJGW-UHFFFAOYSA-N 424.530 2.282 0 40 HEAB Cc1ccc(C(=O)N2CCN(CC(=O)NCc3ccc4c(c3)OCO4)CC2)cc1C 57486186 FXSZRCABNYQZTI-UHFFFAOYSA-N 409.486 2.106 0 40 HEAB O=C([C@H]1CSCN1S(=O)(=O)c1cccc(Cl)c1F)N1CCSCC1 58161548 QDSDLIWGMQLSNV-LLVKDONJSA-N 410.945 2.118 0 40 HEAB O=C(COC(=O)COc1ccc(I)cc1)NC1CCCC1 72330987 WHLNIGVTIIOFQQ-UHFFFAOYSA-N 403.216 2.272 0 40 HEAB O=C(Nc1cccnc1-n1cc(Br)cn1)c1ccc(-n2cnnn2)cc1 72406426 VBFZWVWZYPWQHS-UHFFFAOYSA-N 411.223 2.258 0 40 HEAB CCO[C@H](C)c1noc(CN2CCCN([C@H](C(N)=O)c3ccc(F)cc3)CC2)n1 78950349 CCMYASNLCXSHDR-KDOFPFPSSA-N 405.474 2.041 0 40 HEAB COc1cc(-c2n[nH]c(CCN3C(=O)c4ccccc4C3=O)n2)cc(OC)c1OC 95951530 BMWGYGZVBHDZSF-UHFFFAOYSA-N 408.414 2.336 0 40 HEAB CN(C)C(=O)[C@]12CCCN(C(=O)Cc3ccccc3)C[C@H]1CN(c1ccccn1)C2 96251241 VOXIGSAWTDCDGM-RDPSFJRHSA-N 406.530 2.458 0 40 HEAB COc1ncc(C(=O)N2Cc3nc4cc(-c5ccc(F)cc5)nn4c(O)c3C2)cn1 100215668 DTSMUNYLRUMDQX-UHFFFAOYSA-N 406.377 2.196 0 40 HEAB CCOC(=O)Cn1/c(=N/C(=O)c2cn(C)nc2OC)sc2cc(F)cc(F)c21 100877952 GGLHBNSMKTXLIA-JZJYNLBNSA-N 410.402 2.027 0 40 HEAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccccc4)N4N=CC=C[C@@H]4[C@@H]3C2=O)cc1 103512895 HQFCQSBECMNRGL-MHTWAQMVSA-N 413.433 2.486 0 40 HEAB CC(C)CN1C[C@@H]2[C@H](C1)C(=O)N(C)C21CCN(C(=O)NCCc2ccccc2)CC1 107180185 XFESUBZRGURVNJ-LEWJYISDSA-N 412.578 2.449 0 40 HEAB COc1ccc([C@@H](C)NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1 223467733 QUAPUFGZZCGVTM-CYBMUJFWSA-N 418.471 2.397 0 40 HEAB COc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)c(OC)c1OC 223866836 LDYXSPOBSIAVBA-UHFFFAOYSA-N 420.487 2.100 0 40 HEAB Cc1cccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 224478132 NABNNHGBLIOHFG-SFHVURJKSA-N 424.906 2.371 0 40 HEAB CC(=O)N[C@@H]1[C@H](Oc2ccc(Cl)cc2Cl)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1O 247921878 HMPPVFBSLHSKFR-OLMNGRFOSA-N 406.262 2.114 0 40 HEAB CNc1nc([C@H]2CCN(S(=O)(=O)c3ccc(F)c(C)c3)C2)nc2c1CCN(C)C2 257234531 GTYOPYGKMKKBIV-AWEZNQCLSA-N 419.526 2.132 0 40 HEAB O=C(N[C@@H]1CCN(c2ccc3nncn3n2)C1)c1ccc(Oc2nccs2)cc1 390832006 WOPDBGUUWGEMOF-CQSZACIVSA-N 407.459 2.382 0 40 HEAB COCCNC(=O)c1cc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)ccc1C 408600645 BPYNCZQGWWKCEM-UHFFFAOYSA-N 405.476 2.130 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)N3CCC[C@H](Oc4ccncc4Cl)C3)cc21 575613083 OPJHRQAMZNUYAW-LBPRGKRZSA-N 423.878 2.412 0 40 HEAB O=C(c1ccccc1)N1CCC2(CC1)CCn1c2nn(Cc2ccccc2)c(=O)c1=O 585106527 ONBODKWYHWMRFA-UHFFFAOYSA-N 416.481 2.031 0 40 HEAB Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)N1CCC(O)(c3ncnn3C)CC1)O2 1153932100 USNMPGVAUAWPGI-OAQYLSRUSA-N 414.506 2.040 0 40 HEAB Cc1ccc(C(=O)N2CCN3C(=O)OC4(CCN(C(=O)C5CC5)CC4)[C@@H]3C2)s1 1549162378 UODIISRHBAXVPG-INIZCTEOSA-N 403.504 2.104 0 40 HEAB CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@@H]21 1642919318 OXAQYJHSVCEMKV-FEJCRTRBSA-N 408.589 2.495 0 40 HEAB Nc1nc(N)nc(N(Cc2ccccc2)C[C@H](O)c2cccc(OC(F)F)c2)n1 1655393257 YKUYMARZRKPXFD-HNNXBMFYSA-N 402.405 2.378 0 40 HEAB COCCN1C(=O)CC2(CCN(C(=O)c3ccc(F)cc3F)CC2)n2nccc21 1772596153 LYVOYQIWHBUWLH-UHFFFAOYSA-N 404.417 2.176 0 40 HEAB CC(=O)Nc1ccc(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1 4285232 LVGJEQMFLYIZDR-QFIPXVFZSA-N 406.442 2.367 0 40 HEAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1 4694952 FZGFHIBLQPORBP-IBGZPJMESA-N 402.516 2.215 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)Nc2cccc(N3CCCS3(=O)=O)c2)c1 5075752 ZNERJVBKBIJRIM-UHFFFAOYSA-N 412.489 2.045 0 40 HEAB COc1ccc(CCN2C(=O)C[C@@H](Nc3cc(NC(C)=O)ccc3OC)C2=O)cc1 6831332 HOHPHKKQVSJADW-LJQANCHMSA-N 411.458 2.444 0 40 HEAB COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3cccc(C)c3)c2N)c1 6999481 YFFQKHLYXUIQLT-UHFFFAOYSA-N 410.434 2.077 0 40 HEAB CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 7131330 HKTLAOWZZSFHND-INIZCTEOSA-N 409.533 2.392 0 40 HEAB C[C@H](OC(=O)c1ccccc1NCCO)C(=O)N1c2ccccc2NC(=O)C1(C)C 7132362 OXSSINTZHMGWGV-AWEZNQCLSA-N 411.458 2.400 0 40 HEAB CCNc1nnc(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)s1 7247722 BLSONXYTBHMLNG-UHFFFAOYSA-N 400.551 2.283 0 40 HEAB CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2cc(C)ccc2C)c1=O 8223582 KKPAMQHEQOVZBC-UHFFFAOYSA-N 413.522 2.248 0 40 HEAB CCOc1cc(CNn2c(C)n[nH]c2=S)cc(Br)c1OCC(N)=O 8253739 ZHHIWVLXDZIHFY-UHFFFAOYSA-N 416.301 2.018 0 40 HEAB CN(C)CCCn1ccc2nc(N3CCN(Cc4ccccc4)CC3)ncc2c1=O 9290450 BESHNKXHISWQBP-UHFFFAOYSA-N 406.534 2.065 0 40 HEAB COc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)N3CCCCC3)CC2=O)c(OC)c1 11834826 RRNMVAXVAFACCZ-LSDHHAIUSA-N 404.463 2.001 0 40 HEAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)N1CCCc2ccccc21 11904633 XBETUYXZBNJYIM-UHFFFAOYSA-N 420.512 2.203 0 40 HEAB O=C(Nc1ccc(F)c(F)c1)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 12030883 XYCZNFVYYGJBHK-CQSZACIVSA-N 415.439 2.178 0 40 HEAB Cc1nonc1CN(C)CC(=O)N1C[C@@H](c2csnn2)[C@H](c2ccc(F)cc2)C1 12182869 YXWUWHJIVZLFKD-JKSUJKDBSA-N 416.482 2.210 0 40 HEAB Cc1cccc(CC(=O)N[C@H](C)C(=O)N2Cc3ccccc3OC[C@@H]2CN(C)C)c1 12366234 HHYFYPIZSRFJHT-NQIIRXRSSA-N 409.530 2.394 0 40 HEAB C[C@H](C(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12924676 VGNCEDQFHZWIDG-CQSZACIVSA-N 415.506 2.109 0 40 HEAB Cc1cc(/C=C/C(=O)N2CCN(CC(=O)NC3CC3)CC2)c(C)n1Cc1ccco1 14118118 ITHVIKVJWOKNLA-VMPITWQZSA-N 410.518 2.182 0 40 HEAB O=C(NN1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 14798783 DMICKBUTWROGCJ-UHFFFAOYSA-N 422.334 2.145 0 40 HEAB O=C(NC1CCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 15080661 HHPRBNDSKFQTPD-UHFFFAOYSA-N 421.563 2.370 0 40 HEAB COCCCn1c(C(=O)N2C[C@H](C)O[C@H](C)C2)cc2c(=O)n3cccc(C)c3nc21 17824188 RRBZGAKVAFBDQO-IYBDPMFKSA-N 412.490 2.244 0 40 HEAB O=C1[C@@H]2C=C[C@H](n3nc(O)n(Cc4ccccc4)c3=O)C[C@H]2C(=O)N1c1ccccc1 18168694 QXBBICMSAFCPKV-IPMKNSEASA-N 416.437 2.106 0 40 HEAB O=C(COC(=O)C1=NN(c2ccccc2)C(=O)CC1)Nc1cccc2nsnc12 19077100 KTYXGJDIRWXISF-UHFFFAOYSA-N 409.427 2.356 0 40 HEAB O=S(=O)(CCc1ccncc1)N1CCO[C@H](c2nc(-c3cccs3)no2)C1 19344727 WFDHFDFSQFCSCX-AWEZNQCLSA-N 406.489 2.139 0 40 HEAB CCCC[C@@]1(C(=O)OCC)N[C@@H](c2ccccc2OC)[C@H]2C(=O)N(CC)C(=O)[C@@H]21 19502199 QNVKQTDEHSVIKW-RQXXJAGISA-N 402.491 2.453 0 40 HEAB CN(Cc1ccc2ncccc2c1)C(=O)c1ccc(=O)n(CC(=O)N2CCCC2)c1 19751034 HDENKWDAEHAPTJ-UHFFFAOYSA-N 404.470 2.291 0 40 HEAB CC(=O)NC1=NN(C(C)=O)[C@@H](c2ccc(OS(=O)(=O)c3ccccc3)cc2)S1 20895449 VAHDMFLHHIANGN-QGZVFWFLSA-N 419.484 2.455 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1 23511975 IUCZYHRHJXSRNG-BETUJISGSA-N 416.927 2.252 0 40 HEAB Cc1csc(=O)n1CCCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 27595635 UGYQYKOODCNZOO-UHFFFAOYSA-N 409.533 2.422 0 40 HEAB Cc1nn(C)c2c(=O)n(C(C)C)c(N3CCN(C(=O)C4CCCCC4)CC3)nc12 28556975 ISLLJSDKAHNZGE-UHFFFAOYSA-N 400.527 2.248 0 40 HEAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(NS(C)(=O)=O)c1 31175192 YTQGJQSJMDGZHN-UHFFFAOYSA-N 411.430 2.437 0 40 HEAB CCOC(=O)c1cccc(OC[C@@H](O)CN2CCN(C(=O)c3cccs3)CC2)c1 32843152 ZUGPITPQBWBEAV-KRWDZBQOSA-N 418.515 2.123 0 40 HEAB COCc1nn2c(C)c(C(=O)N3CCN(C)CC3)nnc2c1-c1ccc(Cl)cc1 39963911 SGFSGVFQZJVBET-UHFFFAOYSA-N 414.897 2.287 0 40 HEAB CNC(=O)[C@@H]1CN(C(=O)COC(=O)[C@H](C)Sc2ccccc2)c2ccccc2O1 40023426 LLIXDFGGSAVPPI-KSSFIOAISA-N 414.483 2.251 0 40 HEAB CCN(CC)[C@@H](CNC(=O)N1CCN(c2ncccn2)CC1)c1cccc(OC)c1 40071232 ICJVJTRXSQSZMO-FQEVSTJZSA-N 412.538 2.400 0 40 HEAB CCN1CCN(c2ccc(CNC(=O)[C@@H]3Cc4cc(Cl)ccc4O3)cn2)CC1 40121464 YSAVBHMETHACGU-IBGZPJMESA-N 400.910 2.497 0 40 HEAB COC(=O)c1cn([C@H]2CCCC[C@H]2NS(=O)(=O)c2ccc3c(c2)CCCC3)nn1 40152915 KPNDPNLUCDUKEP-MJGOQNOKSA-N 418.519 2.406 0 40 HEAB C[C@H](c1nc(C2CC2)no1)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 40153597 HGPQSNNLNYEDHA-GFCCVEGCSA-N 419.507 2.006 0 40 HEAB O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCC[C@@H](C(=O)N2CCOCC2)C1 48148897 NXEYMMTVKHDLCI-OAHLLOKOSA-N 400.397 2.225 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c2ccccc12 48304238 KBABMOAJIMYKBD-IBGZPJMESA-N 418.515 2.250 0 40 HEAB Cn1nc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n(-c2ccccc2)c1=O 77135684 IGHSPTASGBWOTR-UHFFFAOYSA-N 406.442 2.320 0 40 HEAB Cn1cccc1C(=O)N1CCC[C@H](CNC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)C1 95444187 JDSSCAUKAFBFJW-IAGOWNOFSA-N 418.538 2.393 0 40 HEAB COC(=O)c1ccc2[nH]c(CO[C@H]3CN(Cc4ccc(OC)nc4)C[C@H]3F)nc2c1 96112391 GPPMURVZAMFHQZ-QAPCUYQASA-N 414.437 2.492 0 40 HEAB biogenic,in-vitro COc1cccc(CNC(=O)[C@H]2[C@@H]3C(=O)N(c4cccc(OC)c4)C[C@@]34C=C[C@H]2O4)c1 108234018 QUTJAEOZARQYDZ-CTVDGRRTSA-N 420.465 2.307 0 40 HEAB C[C@@H](CCc1ccco1)NC(=O)CCC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 136530643 BSFBQYMNFJWFFA-OKZBNKHCSA-N 411.502 2.305 0 40 HEAB biogenic COc1ccc(CCNS(=O)(=O)c2ccc(NC3CC3)c(C(=O)O)c2)cc1OC 217622489 MYGIHWHBDXEKRO-UHFFFAOYSA-N 420.487 2.497 0 40 HEAB COc1ccc(CCCNC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1OC 219012229 GKTHKJPLCFAOHY-UHFFFAOYSA-N 420.531 2.382 0 40 HEAB CN1CCC(Oc2ccc(NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)cc2)CC1 223672683 OEZGWWIQEZOGAA-UHFFFAOYSA-N 424.544 2.364 0 40 HEAB Cc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 224300829 WGAHYBNBWQZIPG-UHFFFAOYSA-N 424.544 2.137 0 40 HEAB O=C(N[C@@H]1CCS(=O)(=O)C1)C1(Cc2ccc(-c3cccnc3)cc2)CCOCC1 257218687 DECWFSBPHPZTSR-HXUWFJFHSA-N 414.527 2.391 0 40 HEAB Cc1cc(C)n(CC(=O)N2CCO[C@H](c3cccc(Cc4ccccc4)n3)C2)c(=O)n1 257228486 FUBPQXCFRWYWFP-QFIPXVFZSA-N 418.497 2.446 0 40 HEAB Cc1nonc1CNC(=O)[C@]1(C)CCCN(C(=O)c2ccc3c(c2)CCCN3C)C1 257240141 HSEQCFJXFLNHFH-JOCHJYFZSA-N 411.506 2.319 0 40 HEAB O=C(CCc1ccccc1F)N1CCC[C@@H](c2n[nH]cc2C(=O)N2CCOCC2)C1 257311799 ULAXKVKNDVPELP-QGZVFWFLSA-N 414.481 2.360 0 40 HEAB CS(=O)(=O)N1CCCC[C@H]2CN([C@H]3CCC[C@@H](Oc4ccccc4)[C@@H]3O)CC[C@H]21 585288994 MCJXGPCCVIQBGG-AOIWZFSPSA-N 422.591 2.483 0 40 HEAB COc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3n(c2=O)CCN=3)cc1 585680289 AEVBLUMBBYGFDD-UHFFFAOYSA-N 402.479 2.233 0 40 HEAB COc1ccc(CCN2C(=O)[C@H](C(N)=O)[C@H]3c4ccccc4O[C@@]24CCOC[C@H]34)cc1 604404649 IIMGAEDPTYWXIK-KDNSLJGTSA-N 422.481 2.090 0 40 HEAB biogenic C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCCc1nc(-c2ccco2)no1 604419793 YNFBDIANUCHJHE-OHOGDBNVSA-N 422.441 2.488 0 40 HEAB CCOc1ccccc1NC(=O)N1C[C@@H]2CN(c3ncnc4c3ncn4C)C[C@@H]2C1 1888930282 HPHPJDCWASVVRT-GASCZTMLSA-N 407.478 2.362 0 40 HEAB CSc1nc2ccsc2c(=O)n1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 1889045506 WYPFIBDBDLNRFQ-ZDUSSCGKSA-N 414.512 2.299 0 40 HEAB Cc1ccc(S(=O)(=O)NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 1655053 JWCGMXLGWUFMNU-QGZVFWFLSA-N 401.444 2.160 0 40 HEAB C[C@@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2C(N)=O)C1 3200746 UWLFLQXNMHTHIP-LLVKDONJSA-N 421.544 2.474 0 40 HEAB COc1ccc(CCNC(=O)Cn2cnc3c(cnn3-c3ccc(C)cc3)c2=O)cc1 3329573 XKJVQZUIJUBWIG-UHFFFAOYSA-N 417.469 2.258 0 40 HEAB COc1ccc(CC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1 3557342 MSYHOZPQRXDUSF-LFIBNONCSA-N 400.500 2.383 0 40 HEAB NC(=O)C1(N2CCCCC2)CCN(C(=O)CSc2nc3ccccc3o2)CC1 4182718 QHBZIVACVBGVSL-UHFFFAOYSA-N 402.520 2.252 0 40 HEAB CS(=O)(=O)N(CC(=O)NCc1ccccn1)Cc1ccc(Cl)c(Cl)c1 4937778 YZMKKMQPIHRMPC-UHFFFAOYSA-N 402.303 2.466 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC(=O)Nc2ccccc2F)c1C 5326330 KWQBJCBMRODZJI-UHFFFAOYSA-N 405.382 2.452 0 40 HEAB COCCCn1c(SCC(=O)N2CCNC2=O)nnc1-c1ccccc1Cl 8756831 HEBITEJPCUQEFO-UHFFFAOYSA-N 409.899 2.279 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1 8961567 SWXPCABQYQMUBG-UHFFFAOYSA-N 403.460 2.219 0 40 HEAB COc1ccc(N2C(=O)C[C@@H](N3CCC(C(=O)NCc4ccccc4)CC3)C2=O)cc1 9288940 SVSWALSFNRXOEA-OAQYLSRUSA-N 421.497 2.356 0 40 HEAB CS(=O)(=O)Nc1cccc(CNC(=O)CCCn2c(=O)oc3ccccc32)c1 10548300 IJIVMJGLQIHASX-UHFFFAOYSA-N 403.460 2.063 0 40 HEAB CC(C)C(=O)N1CCC(c2nc(N3CCC[C@@H](C)C3)ncc2S(C)(=O)=O)CC1 12133495 SSRZLLHEWHVDCM-OAHLLOKOSA-N 408.568 2.478 0 40 HEAB Cc1c(NC(=O)CN2C(=O)CCOc3ccccc32)c(=O)n(-c2ccccc2)n1C 12762722 DSFHJJTYJSBWBK-UHFFFAOYSA-N 406.442 2.239 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccc(F)cc1 12779800 JWBUKJFXZNPXEW-LJQANCHMSA-N 422.478 2.216 0 40 HEAB O=C(Nc1ccc(N2CCCCC2)nc1)c1cc(S(=O)(=O)N2CCCC2)c[nH]1 12935942 ANNQZNSCROCNNI-UHFFFAOYSA-N 403.508 2.437 0 40 HEAB O=C(NC1CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 12997338 DQDWFIANUHQYDM-UHFFFAOYSA-N 422.732 2.281 0 40 HEAB COc1ccc([C@@H](c2nnnn2C(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1 15935998 NJBDVUJUGLZWOD-IBGZPJMESA-N 410.478 2.403 0 40 HEAB COc1cccc(/C=c2\sc3n(c2=O)[C@@H]2c4ccccc4O[C@](C)(N=3)[C@H]2C(C)=O)c1 16740764 LQJZWAHPFFJHKO-NMEVEVCYSA-N 420.490 2.284 0 40 HEAB CC(C)N1CCC2(CC1)NC(=O)N([C@H]1CCCN(C(=O)C3CCCCC3)C1)C2=O 19699843 IKEXUYGDBBLLMI-SFHVURJKSA-N 404.555 2.353 0 40 HEAB CN1C(=O)Cc2cc(S(=O)(=O)NCCc3csc(-c4ccccn4)n3)ccc21 19942422 XBBZELRMKARRTA-UHFFFAOYSA-N 414.512 2.245 0 40 HEAB Cc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(C)CC3)c(=O)[nH]c2cc1C 20083654 NENBZXRRZASNBF-IBGZPJMESA-N 409.538 2.223 0 40 HEAB CCOc1cc2c(cc1COC(=O)c1cc(S(N)(=O)=O)ccc1OC)O[C@H](C)C2 24710190 XKZLKKIJEOBKGL-GFCCVEGCSA-N 421.471 2.422 0 40 HEAB CC(=O)Nc1nc(COC(=O)CNC(=O)c2ccc(Br)cc2)cs1 24909096 ORNRDLANKQZCSV-UHFFFAOYSA-N 412.265 2.337 0 40 HEAB Cc1nnc(COC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)o1 25082022 YVGOHEBVJLIHRY-UHFFFAOYSA-N 408.208 2.260 0 40 HEAB CCOc1ccccc1N1CCN(C(=O)NC[C@H](C(C)C)N2CCOCC2)CC1 26302207 WYQSBJNWAZMNPZ-HXUWFJFHSA-N 404.555 2.274 0 40 HEAB Cc1cccc(Cc2cnc(NC(=O)c3ccc4c(=O)[nH]c(=O)n(C)c4n3)s2)c1 28930705 CTBSEXKLOFHYDK-UHFFFAOYSA-N 407.455 2.230 0 40 HEAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccccn1 32124079 SBNUYFPHGYZBSJ-ICSRJNTNSA-N 405.458 2.246 0 40 HEAB biogenic O=C(NC1CC1)c1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)c1 32421969 QFMPNOPWBGPEMI-IBGZPJMESA-N 413.499 2.371 0 40 HEAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(=O)[nH]c2)CC1 32898764 WNAGNRUTTYXNEB-SFHVURJKSA-N 403.866 2.091 0 40 HEAB CCc1ccc2[nH]c(=O)c(CN(CCCO)Cc3nnnn3Cc3ccco3)cc2c1 57640316 QEUFPCHFMSCCOQ-UHFFFAOYSA-N 422.489 2.103 0 40 HEAB CN(C)CCN(Cc1ccc(F)c(F)c1)C(=O)Cc1ccc(-n2cnnn2)cc1 60167959 HRSAGFDKRBZQOF-UHFFFAOYSA-N 400.433 2.073 0 40 HEAB CCN(CC)C(=O)c1cc(Br)cc(S(=O)(=O)N2CCOCC2)c1F 72306926 LBKZKNSKMBSYRD-UHFFFAOYSA-N 423.304 2.091 0 40 HEAB CCn1cc(Br)c(=O)c(NC(=O)c2ccc(=O)n(-c3ccccc3)n2)c1 95465039 USABXDYYVXGQTR-UHFFFAOYSA-N 415.247 2.429 0 40 HEAB COc1ccc([C@@H]2C=C(c3ccccc3)N=C3N=C(N4C(=O)CCC4=O)NN32)cc1 100047698 RUQQIQBYRSXSKH-SFHVURJKSA-N 401.426 2.472 0 40 HEAB COc1ccc(CNC(=O)[C@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 220230305 RVGVWPPVXDZQHE-AWEZNQCLSA-N 422.503 2.183 0 40 HEAB CCN1CCN(C(=O)c2cccc(S(=O)(=O)N(C)c3ccc(F)cc3)c2)CC1 224172598 BDGJHMUPXUZOKI-UHFFFAOYSA-N 405.495 2.429 0 40 HEAB CCSc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)s1 225263383 VRRGJKGBFGLGEW-UHFFFAOYSA-N 401.539 2.145 0 40 HEAB Cn1nc(C(=O)N2CCO[C@@H](c3cccc(Cc4ccccc4F)n3)C2)ccc1=O 257210822 BWIKAYPCWOCDDL-HXUWFJFHSA-N 408.433 2.119 0 40 HEAB Cc1cc(NC(=O)CN2[C@H]3CCCC(=O)N[C@@]3(C)C[C@H]2Cc2ccccc2)nn1C 257222538 DTRJXFDSDXNDPM-MSYCTHLASA-N 409.534 2.411 0 40 HEAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccc(OC)c2OC)C1=O 409234056 YHZPPVDJKVGMMZ-RVDMUPIBSA-N 411.414 2.244 0 40 HEAB CC(C)C[C@@H](C(=O)N1CCC(CNC(=O)c2ccccn2)CC1)N1CCCCC1=O 532534946 GFZSPVRTHGXVGD-FQEVSTJZSA-N 414.550 2.477 0 40 HEAB O=C1NC2(Cc3ccccc3C2)C(=O)N1[C@@H]1CCc2nnc(-c3ccc(F)cc3)n2C1 583601764 SMLNAPOWPOCBGJ-GOSISDBHSA-N 417.444 2.488 0 40 HEAB Cc1cc2c(NC[C@@H]3CCn4ncc(C(=O)N5CCOCC5)c4C3)ncnc2s1 583622943 IVRKQMWWTHNCOV-CQSZACIVSA-N 412.519 2.343 0 40 HEAB NC(=O)C[C@H]1CN(S(=O)(=O)c2ccccc2F)CC[C@@H]1Oc1ccc(F)cc1 585269097 IEPFCOYOWITZSI-GUYCJALGSA-N 410.442 2.298 0 40 HEAB CN(Cc1ccccc1)C[C@@]1(O)CN(C(=O)Cc2ccc(Cl)cc2)CC[C@@H]1O 643550801 XYPJRQKEXHTORL-RBBKRZOGSA-N 402.922 2.339 0 40 HEAB O=C1NCCOCCOc2ccc(C(=O)NC3CCOCC3)cc2Cc2cccc1c2 643576365 ZCCQIMXXGAUJLC-UHFFFAOYSA-N 424.497 2.325 0 40 HEAB Cc1cc(N2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)nc(N2CCOCC2)n1 1889103547 LJEIKHCHAHBVSL-UHFFFAOYSA-N 423.443 2.065 0 40 HEAB Cc1cc2nc(CCC(=O)N(C)C[C@]3(O)CCCN(c4cnccn4)C3)[nH]c2cc1C 2037880194 ORFYLEWPIFLDGY-HSZRJFAPSA-N 422.533 2.392 0 40 HEAB Cc1cc(NC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)c3ccccc32)n(-c2ccccn2)n1 3999812 NWYOMGPTTCCERB-HRAATJIYSA-N 417.425 2.374 0 40 HEAB biogenic CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)c4cccs4)CO[C@H]23)cc1 4235804 PZNXGWMNGULCJG-BURFUSLBSA-N 416.455 2.464 0 40 HEAB biogenic,in-vitro Cc1ccc(NC(=O)C[S@](=O)CC(=O)NCCCN(C)c2ccccc2)cc1 4895437 CUGHVOVCTMXYQI-NDEPHWFRSA-N 401.532 2.325 0 40 HEAB CNC(=O)c1nn(-c2ccc(C)cc2)s/c1=N\S(=O)(=O)c1ccc(C)cc1 5244465 INDZAOSKHXAGLG-UZYVYHOESA-N 402.501 2.200 0 40 HEAB Cc1ccc(N2C(=O)N(CC(=O)NC[C@@H]3COc4ccccc4O3)C(=O)[C@H]2C)cc1 7018932 LXHSEURTOIDPMR-NVXWUHKLSA-N 409.442 2.108 0 40 HEAB O=C(CSc1n[nH]c(=O)n1CCc1ccccc1)NCCc1ccc(F)cc1 7345814 UWPATRDMHQWYHC-UHFFFAOYSA-N 400.479 2.404 0 40 HEAB CCOC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 7922659 QJYSXGSGFRYQGT-UHFFFAOYSA-N 418.471 2.137 0 40 HEAB O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 7985683 LQRKKIWOTCTZNL-UHFFFAOYSA-N 410.499 2.160 0 40 HEAB Cc1ccc(NC(=O)CN(C)C(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1 8375547 VGIQIEZNTLZBDT-UHFFFAOYSA-N 403.504 2.069 0 40 HEAB CCc1cnc2c(c1SCC(=O)N1CCCc3ccccc31)c(=O)n(C)c(=O)n2C 9471736 YOGZIXYXGPEVHZ-UHFFFAOYSA-N 424.526 2.266 0 40 HEAB CCCNC(=O)CC[C@@H]1N=C(O)N(CC2(c3ccc(OC)cc3)CCOCC2)C1=O 9531826 SLJRZJNDWOCLJU-SFHVURJKSA-N 417.506 2.175 0 40 HEAB COC(=O)c1cccc(NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)c1 10296151 YKLCHZPQWGDWIG-UHFFFAOYSA-N 404.444 2.081 0 40 HEAB O=S(=O)(NCc1nnnn1C1CCCCC1)c1ccc(Br)cc1 10594645 FNGDJOBHBUAAHW-UHFFFAOYSA-N 400.302 2.419 0 40 HEAB CS(=O)(=O)c1cnc(-c2ccccn2)nc1[C@H]1CCCN(C(=O)c2ccccn2)C1 12132871 NJVNFENKFWKWQF-HNNXBMFYSA-N 423.498 2.357 0 40 HEAB CCNC(=O)NC(=O)[C@H](C)Sc1nnc(N2CCCCC2)n1Cc1ccco1 12215847 VBKXQSMTOFARGY-ZDUSSCGKSA-N 406.512 2.236 0 40 HEAB COc1ccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](Sc3ccccc3)[C@H]2O)cc1 12483356 KKWHKIQRAKHBSR-UJWQCDCRSA-N 402.472 2.462 0 40 HEAB biogenic,in-vitro CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1)O[C@@H](C)C2 12562226 VYKSEJDDBIQGSV-STQMWFEESA-N 419.503 2.495 0 40 HEAB Cc1ccc(NC(=O)CCc2ccccc2O)cc1S(=O)(=O)N1CCOCC1 12679008 BCWLDKORZDDJDX-UHFFFAOYSA-N 404.488 2.293 0 40 HEAB C[C@@H](CNC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1ccccc1 12980308 MFQFGIWAJXDYDD-AWEZNQCLSA-N 410.503 2.474 0 40 HEAB CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc(C)cc2)cc1 13372039 VOLNNEPYDBHYTR-PMACEKPBSA-N 423.556 2.123 0 40 HEAB Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@@H]3C=CS(=O)(=O)C3)c(C)c12 13629929 JMANVEYHNQZFRO-CYBMUJFWSA-N 401.440 2.434 0 40 HEAB CC(=O)N1CCN(C(=O)CCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)CC1 14201717 LWVQHUHZAKSIGT-KRWDZBQOSA-N 414.531 2.431 0 40 HEAB CC(C)(C)c1nn(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=S)[nH]1 14204576 LIVBLQIVDJIZDQ-UHFFFAOYSA-N 413.544 2.341 0 40 HEAB O=C(CCn1c(=O)oc2ccccc21)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 14240765 QNAAZZFZJFOQEM-UHFFFAOYSA-N 406.442 2.491 0 40 HEAB Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)c(O)c1 14248023 YHUNBSWYHYCLHC-INIZCTEOSA-N 418.471 2.264 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c1 15372349 YBYJYMBHKNCGIE-QGZVFWFLSA-N 422.528 2.021 0 40 HEAB C[C@@H]1CCc2c(sc(N3C(=O)[C@H]4[C@@H]5CC[C@@H](O5)[C@@H]4C3=O)c2C(=O)NC2CC2)C1 17081963 LFLKOJFMBCEENL-LJFDHXCKSA-N 400.500 2.432 0 40 HEAB CCOC(=O)[C@@H]1CCCN([C@@H]2CC(=O)N(c3cccc(OC(F)(F)F)c3)C2=O)C1 17089785 BTJWVOLOSWVMEX-IUODEOHRSA-N 414.380 2.492 0 40 HEAB CCOc1ccc(CN2CCC(N3C(=O)NC4(CCN(CC)CC4)C3=O)CC2)cc1 19699540 AIYXPXDNIWZQLX-UHFFFAOYSA-N 414.550 2.456 0 40 HEAB CCc1cc2c(=O)n(CC(=O)NC3CCN(Cc4ccccn4)CC3)cnc2s1 19714837 ATRBFMSSIPMBMM-UHFFFAOYSA-N 411.531 2.196 0 40 HEAB Cc1ccc(OCC(=O)Nc2nnc(S(=O)(=O)NCc3ccccc3)s2)cc1 20486116 PIWVECLONRDHAR-UHFFFAOYSA-N 418.500 2.343 0 40 HEAB O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCN(c2ccccn2)CC1 22779891 BSFUPPKQDJPIGI-UHFFFAOYSA-N 413.953 2.201 0 40 HEAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(CC(=O)NCc2ccco2)CC1 24825659 WSIADZOOJKBJSI-LJQANCHMSA-N 405.882 2.081 0 40 HEAB COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(Cn4cncn4)cc3)cc2C1=O 29330930 VDCIETBYEWZHMN-UHFFFAOYSA-N 419.441 2.211 0 40 HEAB COc1ccc(-c2csc3c2c(=O)n(Cc2ccccc2)c(=O)n3CC(N)=O)cc1 32073490 ZXFDSPGDBGALNS-UHFFFAOYSA-N 421.478 2.434 0 40 HEAB CN1CCN(C(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1 32432512 AEFNXVCSJVELRL-QGZVFWFLSA-N 406.486 2.066 0 40 HEAB CC(C)Cn1c(SC[C@@H](O)COc2ccc(F)cc2)nnc1N1CCOCC1 32751111 SIYKZWLEENMMOZ-INIZCTEOSA-N 410.515 2.442 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NCc1ccnc(N2CCCC2)c1 32905535 MXMKPQCAWOAERZ-SFHVURJKSA-N 422.576 2.363 0 40 HEAB Cn1cccc(C(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)c1=O 35598034 NZITZGGPEXQQCG-UHFFFAOYSA-N 403.486 2.355 0 40 HEAB O=C1CCCN1c1ccc(S(=O)(=O)NCCc2ccc3c(c2)OCCO3)cc1 36723268 RAFPCPTVJOAXKG-UHFFFAOYSA-N 402.472 2.106 0 40 HEAB O=C(Cc1ccc2c(c1)OCCO2)N1CCN(Cc2nc(-c3ccccc3)no2)CC1 40063363 LIOPNQOSGZFDDT-UHFFFAOYSA-N 420.469 2.395 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNS(=O)(=O)c2cccnc2)cc1 44225249 UAJHXNLGOBJAMZ-QGZVFWFLSA-N 423.560 2.302 0 40 HEAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(CC(F)(F)F)CC1 44448621 WULHYHIKCQDGGJ-UHFFFAOYSA-N 419.469 2.181 0 40 HEAB C[C@H]1CN(C)CC[C@@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 52198044 NDUVVMIZMQMBOB-KKSFZXQISA-N 419.591 2.032 0 40 HEAB O=C(NCCNc1nc2ccccc2s1)c1nc(N2CCOCC2)ncc1Cl 52564466 YJZSBFGWUPRDIH-UHFFFAOYSA-N 418.910 2.418 0 40 HEAB COc1ccc(CN2C[C@@H]3[C@@H](CC[C@@]3(O)c3cnc(OC)nc3OC)C2)c(OC)c1 72392580 LMFGOOKCALPDED-GKIWIXTESA-N 415.490 2.241 0 40 HEAB CCOC(=O)c1c[nH]nc1S(=O)(=O)Nc1cc(F)c(F)cc1Br 89984899 OLUSOGUEHRDWQM-UHFFFAOYSA-N 410.196 2.428 0 40 HEAB C[C@H](C(=O)Nc1ccc(F)cc1F)N1CCN(CC(=O)N2CCCCCC2)CC1 95401223 QEXWBPLRTBJADG-MRXNPFEDSA-N 408.493 2.312 0 40 HEAB CC[C@H](CO)NC(=O)c1ncn2c(C3CCN(Cc4cccnc4)CC3)ccnc12 96155709 CLIOLBKQSIDCFJ-GOSISDBHSA-N 408.506 2.005 0 40 HEAB O=C(c1ccnnc1)N1CC[C@@H]2CN(Cc3ccc(Cl)cc3)S(=O)(=O)[C@@H]2CC1 96263698 IFYHMEBJTWFFME-SJLPKXTDSA-N 420.922 2.196 0 40 HEAB Cc1nn(CN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c(=S)n1C1CC1 97029959 YTGLTPXKHNOHIT-UHFFFAOYSA-N 401.492 2.202 0 40 HEAB COc1ccc(N2C(=O)C[C@H](N3CCN(Cc4cccs4)CC3)C2=O)cc1OC 102701043 LIECZJJHSNPXEJ-KRWDZBQOSA-N 415.515 2.215 0 40 HEAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)N[C@@H](C)c3ccccc3)cc2C1=O 104505454 YABYZRNBVSIKMY-HNNXBMFYSA-N 424.453 2.353 0 40 HEAB COc1ccc(CNC(=O)[C@@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 220230252 RVGVWPPVXDZQHE-CQSZACIVSA-N 422.503 2.183 0 40 HEAB COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1S(N)(=O)=O 223037899 RXMCPUDZQTXLMZ-UHFFFAOYSA-N 403.229 2.497 0 40 HEAB CC(C)Sc1nnc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)s1 224557780 AWPDJAODXMVVME-UHFFFAOYSA-N 412.518 2.212 0 40 HEAB COc1ccc(C(=O)N2CCOCC2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224761603 VHBBTAIKPOSMIG-UHFFFAOYSA-N 422.478 2.273 0 40 HEAB COc1ccc(OCCNC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1 225157436 FSZDFERHFGHWKL-OAHLLOKOSA-N 422.503 2.054 0 40 HEAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCCCN2CCC[C@@H](C)C2)cc1 225870536 IWVBEROEOLOHHE-MRXNPFEDSA-N 413.609 2.267 0 40 HEAB CCOCCCNC(=O)[C@@H]1C[C@H]2CC[C@H]1C[C@]21NC(=O)c2ccc(OC)cc2O1 247946087 JYKQVIWDZWITPP-UIDUWAOXSA-N 402.491 2.493 0 40 HEAB Cc1csc([C@H](Cc2ccsc2)NC(=O)[C@H]2[C@H]3C=C[C@@]4(CN(C)C(=O)[C@H]24)O3)n1 247979454 WNSLDIUUAPVIIK-MRNSRZSKSA-N 415.540 2.325 0 40 HEAB Cc1nc(-c2ccc(C(=O)O)cc2)cc(C2CCN(S(=O)(=O)N(C)C)CC2)n1 257221287 DOHUSONMEWQTEZ-UHFFFAOYSA-N 404.492 2.136 0 40 HEAB Cc1cc(N2CCC[C@](O)(CNC(=O)c3ccc(CN)cc3)C2)c2cnccc2n1 257270754 MVNPIYRDXSEPSG-QHCPKHFHSA-N 405.502 2.158 0 40 HEAB COc1cccc(C(=O)N2CCC[C@H](c3nc(C)c(CC(N)=O)c(C)n3)C2)c1OC 257338949 YZOAMOHTPPCBTL-HNNXBMFYSA-N 412.490 2.158 0 40 HEAB Cc1cccc(N2CCN(C(=O)[C@@H](C)NS(=O)(=O)c3ccccc3)CC2)c1C 408593434 NQEXLQKUUQFZJV-GOSISDBHSA-N 401.532 2.319 0 40 HEAB O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccccc1Cl 408713355 UZFQLQAJZGWSNM-UHFFFAOYSA-N 421.906 2.379 0 40 HEAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)NC1(c3noc(C(F)F)n3)CCC1)C2=O 646821621 KSTIGYZHOFYPDC-YPMLDQLKSA-N 411.409 2.003 0 40 HEAB CCc1nnc2ccc(N3C[C@@H]4CN(C(=O)Nc5ccc(OC)cc5)C[C@H]4C3)nn12 1888930302 QIFUHZLJACFSMR-HUUCEWRRSA-N 407.478 2.295 0 40 HEAB O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(S(=O)(=O)C(F)F)cc1 3448460 BBHZVCYSJNFUFK-UHFFFAOYSA-N 409.366 2.136 0 40 HEAB COCCNC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(C)cc1C 4848383 AMNGCRILXJJLAS-UHFFFAOYSA-N 418.519 2.274 0 40 HEAB COc1ccccc1N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1 5688492 ASDIZLDSRHXOHG-KRWDZBQOSA-N 417.531 2.019 0 40 HEAB Cc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2=O)cc1 6081674 HVTNQPRSTLMYQC-GOEBONIOSA-N 409.442 2.017 0 40 HEAB C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1 6362564 OUQKRXIMOBOFHR-YOEHRIQHSA-N 401.463 2.375 0 40 HEAB Cc1ccc(OCC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 6580422 IHWVNMPJVTXCEI-UHFFFAOYSA-N 408.451 2.173 0 40 HEAB CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N1CCC[C@@H]1C(=O)O 6624059 DPLKMBRSWBOWJM-DOTOQJQBSA-N 413.478 2.056 0 40 HEAB biogenic COC[C@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(C)=O)cc1 6639422 UHPSMNAHTDMRQT-INIZCTEOSA-N 418.515 2.231 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)NCCCOC(C)C)CC1 6844649 CNGDLQHZVICQLB-UHFFFAOYSA-N 412.552 2.336 0 40 HEAB CCn1nc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c2ccccc2c1=O 8131905 YXGXZFALHSGXDL-UHFFFAOYSA-N 414.487 2.227 0 40 HEAB CCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2cccc(Cl)c2)c(=O)n1C 8704216 MSJXXKORSFYORJ-GFCCVEGCSA-N 400.870 2.375 0 40 HEAB CCc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(C)no3)c(=O)c3ccccc32)cc1 9319888 NFPWGXVCEWWGDJ-UHFFFAOYSA-N 419.441 2.104 0 40 HEAB O=C(NCCc1cccs1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 9512294 RYALNCIMDRYQEP-UHFFFAOYSA-N 403.529 2.268 0 40 HEAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ncccc32)cc1 9660556 UANDRLKVRKIDJF-UHFFFAOYSA-N 416.437 2.254 0 40 HEAB C[C@@H](Sc1nncs1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 9664365 YGHOKRQJLJOXTI-SNVBAGLBSA-N 422.517 2.248 0 40 HEAB O=C(c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)N1CC=C(c2ccc(F)cc2)CC1 9950781 YFNKVEPNKFWUDY-UHFFFAOYSA-N 419.478 2.104 0 40 HEAB O=c1oc2cc(S(=O)(=O)N3CCOCC3)ccc2n1Cc1ccc(Cl)cc1 11689662 ASVKSPLXVANSHG-UHFFFAOYSA-N 408.863 2.317 0 40 HEAB CCCCOC(=O)c1cccc(NC(=O)CSc2nc(C)c(CCO)c(=O)[nH]2)c1 11905734 BJIYGDMSCDHHHI-UHFFFAOYSA-N 419.503 2.301 0 40 HEAB C[C@H](Sc1nnc2n1CCCCC2)C(=O)N1CCN(C(=O)c2ccco2)CC1 12791734 GHWHKPGAIRHNEA-AWEZNQCLSA-N 403.508 2.063 0 40 HEAB O=C(Cc1csc(NC(=O)c2ccc[nH]c2=O)n1)NCCc1c[nH]c2ccccc12 12880267 SGFDLTDNYMJJNA-UHFFFAOYSA-N 421.482 2.466 0 40 HEAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)N1CCNC1=O 13117874 QKEOBROHFMXURM-CQSZACIVSA-N 421.910 2.421 0 40 HEAB CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@@H](C)C(=O)c2ccccc2)CC1 13806005 NCJBQWKHDYSKGZ-HNNXBMFYSA-N 409.490 2.114 0 40 HEAB COc1ccc(OC)c(NC(=O)Cn2ccn(Cc3ccc(C)cc3)c(=O)c2=O)c1 15675200 JOFLEBDWSHIPLO-UHFFFAOYSA-N 409.442 2.023 0 40 HEAB Cc1nc2c(C)cccn2c1C(=O)N1CCc2nc(N3CCC[C@H](C)C3)[nH]c(=O)c2C1 19660895 CDILHBUGVTWGJZ-AWEZNQCLSA-N 420.517 2.469 0 40 HEAB CN(C)C1(CNC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)CCCC1 19714622 IBZJQKXZPVWLTG-GOSISDBHSA-N 411.543 2.360 0 40 HEAB O=S(=O)(NCCc1csc(-c2ccccn2)n1)c1ccc2c(c1)OCCO2 19942388 FRDUEQIGONQUTN-UHFFFAOYSA-N 403.485 2.497 0 40 HEAB COc1cccc(N2C[C@H](C(=O)NCCNC(=O)c3ccccc3Cl)CC2=O)c1 20717307 VRMGTBMOPXBGBT-CQSZACIVSA-N 415.877 2.248 0 40 HEAB Cn1c(=O)c2c(ncn2Cc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)n(C)c1=O 21984174 ANKUHZJCRXTBNW-OAQYLSRUSA-N 422.416 2.229 0 40 HEAB CCOc1cc(CNCCN(CC)CC)cc(Br)c1OCC(N)=O 22075608 CTQHUXUFRBYYNV-UHFFFAOYSA-N 402.333 2.143 0 40 HEAB CC[C@H](CN1CCN(C)CC1)NC(=O)Cc1c(C)nc(-c2ccccc2)nc1OC 22461622 OAMBABBMLQOYSO-LJQANCHMSA-N 411.550 2.145 0 40 HEAB COCCNC(=O)Cn1nc2c(c1NC(=O)c1cc3ccccc3o1)CSC2 23138935 FGERAUXTZCYHGF-UHFFFAOYSA-N 400.460 2.391 0 40 HEAB COCCNC(=O)Cn1nc2c(c1NC(=O)c1ccc(OC(C)C)cc1)CSC2 23138980 ATNXBBJEAXRVEB-UHFFFAOYSA-N 418.519 2.432 0 40 HEAB CCN(C(=O)[C@H](C)OC(=O)CN1C(=O)NC2(CCCCC2)C1=O)c1ccccc1 23653082 UTCAVWMBCGCKLB-HNNXBMFYSA-N 401.463 2.226 0 40 HEAB Cn1ncc2c(=O)n(CC(=O)Nc3cccc(NC(=O)c4cccs4)c3)cnc21 24029434 AVNWXTJXDCPKKS-UHFFFAOYSA-N 408.443 2.083 0 40 HEAB COc1ccccc1OCc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)o1 27980315 LMMLQXVTWFABTJ-UHFFFAOYSA-N 416.455 2.445 0 40 HEAB CCOc1ccc(C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)cc1OCC 30585427 UAVGNIQZUFYADQ-UHFFFAOYSA-N 422.489 2.422 0 40 HEAB C[C@H]1Oc2ccccc2O[C@H]1C(=O)OCC(=O)N(C)Cc1ccc2c(c1)OCCO2 30717025 GSAAETKICJROKA-SPLOXXLWSA-N 413.426 2.188 0 40 HEAB COc1ccc(OC)c(CNCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 32740431 SWQFTDJFUMPIBJ-UHFFFAOYSA-N 406.504 2.015 0 40 HEAB O=C(c1cncn1-c1ccccc1)N1CCN(Cc2nnc3n2CCCCC3)CC1 32882708 WYDJRJWEBBNHCQ-UHFFFAOYSA-N 405.506 2.148 0 40 HEAB CCCCNC(=O)CN1CCN(C(=O)c2cc(-c3ccc(OCC)cc3)[nH]n2)CC1 57413300 PQFJLIBVGAHCKV-UHFFFAOYSA-N 413.522 2.150 0 40 HEAB CCOC(=O)c1ccc(N2CCCN(C(=O)[C@H]3COc4ccccc4O3)CC2)nc1 65592441 WIGDESPAFOQFEH-LJQANCHMSA-N 411.458 2.137 0 40 HEAB COc1ccc2c(C)c(CC(=O)NCc3nnc4ccccn34)c(=O)oc2c1OC 72325820 FGJTUUDGEPEVSA-UHFFFAOYSA-N 408.414 2.020 0 40 HEAB biogenic O=C(NCCn1c(C(F)(F)F)nc2ccccc21)[C@H](c1ccccc1)n1cnnn1 79493996 LFTGECRFZMVZLH-INIZCTEOSA-N 415.379 2.447 0 40 HEAB Cc1ccc(O[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 89636875 HRINQQPEAPLZAQ-MRXNPFEDSA-N 406.479 2.435 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)N1CC[C@]2(CC(=O)c3ccccc3O2)C1 96025600 BPIXGPQGGZZWPP-SFHVURJKSA-N 407.469 2.333 0 40 HEAB CCN1CC2(CCN(C(=O)c3ccccn3)CC2)COc2ccccc2S1(=O)=O 96263504 IDVQOJCYYMESPR-UHFFFAOYSA-N 415.515 2.407 0 40 HEAB COc1ccc([C@H]2C=C(c3ccccc3)N=C3N=C(N4C(=O)CCC4=O)NN32)cc1 100047701 RUQQIQBYRSXSKH-GOSISDBHSA-N 401.426 2.472 0 40 HEAB COC(=O)[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 108994588 NENBHCDKYAJCPI-ATZCPNFKSA-N 410.860 2.010 0 40 HEAB CN(Cc1nc(-c2cccs2)no1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 219021611 UJRVHFUGWJWBLP-BETUJISGSA-N 400.460 2.098 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC(=O)OC)c2ccccc2C(=O)OC)cc1 224586040 UWBHWCOGNRULCI-UHFFFAOYSA-N 407.444 2.240 0 40 HEAB COc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1N1C(=O)CCC1=O 224843917 XRWKMBSFPDHXBV-UHFFFAOYSA-N 424.500 2.153 0 40 HEAB C[C@H](C(=O)Nc1nc2cc3c(cc2s1)OCCO3)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 245263586 AVWKXSIGJXATLH-IJLUTSLNSA-N 413.455 2.346 0 40 HEAB Cc1ccc2c(c1)C(=O)C[C@]1(CCC(=O)N([C@H](C)C(=O)N3CCC[C@@H](O)C3)CC1)O2 248341300 WEEAWYGVBLVQED-SEPYTNNBSA-N 414.502 2.083 0 40 HEAB C[C@]12C[C@@H](Cc3ccccc3)N(S(=O)(=O)N3CCCC3)[C@H]1CCCCC(=O)N2 257265106 LXIMUTQCHKSMRY-DYXWJJEUSA-N 405.564 2.462 0 40 HEAB O=C1[C@H](NS(=O)(=O)C[C@H]2CCCCO2)CCN1c1cccc(OC(F)(F)F)c1 512172534 YZNURIDLEGZKPI-HUUCEWRRSA-N 422.425 2.179 0 40 HEAB Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)Nc1ccc(F)cc1NS(C)(=O)=O)C2=O 1566853350 BYDBAEXNSURWEH-LLVKDONJSA-N 419.434 2.129 0 40 HEAB C[C@H](NC(=O)NCc1cccc([C@]2(C)NC(=O)NC2=O)c1)c1cc2cnccc2o1 1678011196 ALIBJDKQYCZARG-QKVFXAPYSA-N 407.430 2.443 0 40 HEAB Cc1cc(N2CCOCC2)nc(N2CCN(c3cc(C(F)(F)F)ccn3)CC2)n1 1888853580 IVOIYOWGGBIZRH-UHFFFAOYSA-N 408.428 2.362 0 40 HEAB COc1cccc(C(=O)N2C[C@@H]3CN(c4nc(C)nc5c4CCC5)C[C@H]3C2)c1OC 1888896953 KDBSZEYZZRMMIR-HOTGVXAUSA-N 408.502 2.499 0 40 HEAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CC[C@@H]2CN(c3ccccn3)C[C@@H]21 1889213698 FKTDILJTCAWGQL-WBVHZDCISA-N 401.488 2.142 0 40 HEAB CCn1cc(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C2CC2)c(C(N)=O)n1 2778870 FOLJUOMXJWUNMY-UHFFFAOYSA-N 404.780 2.387 0 40 HEAB CC[C@H](C)N(C(=O)COC(=O)CCc1c[nH]c2ccccc12)[C@H]1CCS(=O)(=O)C1 4469179 MZONIZIQKNSOEK-RDJZCZTQSA-N 420.531 2.458 0 40 HEAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1ccc2c(c1)OCCO2 6949581 AVLIEKBZWDQVBE-UHFFFAOYSA-N 407.400 2.032 0 40 HEAB Cn1cccc1[C@H]1CCCN1CC(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O 7856742 SFEZCQIVQMTUHQ-XXBNENTESA-N 423.517 2.137 0 40 HEAB COCCN(C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)C1=CCCCC1 8156119 AEXCWLBUGDMROH-QFIPXVFZSA-N 413.474 2.149 0 40 HEAB C[C@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)N1c2ccccc2NC(=O)C1(C)C 8325812 JQOXBUUJAFFRRT-STQMWFEESA-N 416.507 2.097 0 40 HEAB COc1ccc(-c2nnc(O)c3c2[C@@H](c2ccc(O)c(OC)c2)n2nnnc2N3)cc1 10295555 ZNYHNEZSJLSTRE-GOSISDBHSA-N 419.401 2.253 0 40 HEAB COc1cccc(C(=O)OCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)c1 10715558 OEKXUZGBJGVVJM-KRWDZBQOSA-N 409.504 2.200 0 40 HEAB O=C(Cn1cnc2ccccc2c1=O)Nc1ccc2nc(N3CCOCC3)sc2c1 12688936 HEMKRRQWYHOHMX-UHFFFAOYSA-N 421.482 2.482 0 40 HEAB Cc1cc(Br)ccc1NC(=O)CN(C)S(=O)(=O)N1CCCCC1 12812292 IISKSBJHHXMWJF-UHFFFAOYSA-N 404.330 2.359 0 40 HEAB CCOC(=O)c1ccsc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O 12822682 FQZOVRKETMTJKB-UHFFFAOYSA-N 423.454 2.459 0 40 HEAB O=C(Cn1cc(Br)ccc1=O)Nc1cc(Cl)ccc1-n1cncn1 14142404 PEXOTODNQFCUNR-UHFFFAOYSA-N 408.643 2.484 0 40 HEAB COc1cc(NC(=O)Cn2ccn(Cc3ccc(C)cc3)c(=O)c2=O)cc(OC)c1 15675204 DWMLYLDIDYIIAJ-UHFFFAOYSA-N 409.442 2.023 0 40 HEAB CCc1ccc(N2C[C@@H](C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1 16045773 XYIGISMTGWEKLW-KRWDZBQOSA-N 424.453 2.190 0 40 HEAB CN1CCCN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)c2nc3ccccc3nc21 17364802 HVFADKBENJLSHZ-UHFFFAOYSA-N 422.489 2.057 0 40 HEAB O=C(CNC1=NS(=O)(=O)c2ccccc21)NCC1(c2ccccc2Cl)CC1 19659452 SCJZUOHHHRKUSF-UHFFFAOYSA-N 403.891 2.227 0 40 HEAB O=C(c1ccc(F)cc1)N1CCCc2cc(S(=O)(=O)N3CCOCC3)ccc21 20766920 OTUTUNPOKKTWDU-UHFFFAOYSA-N 404.463 2.440 0 40 HEAB O=C(CCn1cnc2ccccc21)N1CCC(NS(=O)(=O)c2cccs2)CC1 26113924 VLJHONZJPWGTGY-UHFFFAOYSA-N 418.544 2.457 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)cc1 27340892 GRSWZSPNBZDWNM-UHFFFAOYSA-N 422.551 2.430 0 40 HEAB C[C@@H]1C(=O)N(C[C@H](O)COCc2ccc3c(c2)OCO3)C(=O)N1c1ccc(F)cc1 32751001 UVSMLZHRBKWLDL-DYVFJYSZSA-N 416.405 2.289 0 40 HEAB O=C(NCCc1nc2ccccc2[nH]1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 32889483 CUEBVDXFUBOJBX-SFHVURJKSA-N 416.478 2.214 0 40 HEAB COc1ccc(-n2cnc3cc(C(=O)NCCN(C)C)ccc3c2=O)cc1Cl 36358347 AHDSNLMXDAJLLF-UHFFFAOYSA-N 400.866 2.339 0 40 HEAB CC(C)Cc1nnc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2CCOCC2)s1 44901782 JRQHDEFGLWPHIT-INIZCTEOSA-N 417.535 2.328 0 40 HEAB CS(=O)(=O)N[C@H]1CCCN(C(=O)Nc2cccc(OCc3ccccn3)c2)C1 48237040 UVPAYRPWJBTDJL-INIZCTEOSA-N 404.492 2.206 0 40 HEAB CC(C)[C@@H](N[C@@H](C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1 48265260 SFQXDKSKLLVNDO-OXJNMPFZSA-N 403.548 2.368 0 40 HEAB CC1(C)COCCN1C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1 48274613 YPRZIXZXQFCUDS-JXMROGBWSA-N 404.488 2.409 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](C(=O)N(C)C)c3ccccc3)CC2)s1 49597312 UVLJALRPLNPXLU-GOSISDBHSA-N 407.561 2.192 0 40 HEAB C[C@H]1Oc2ccccc2O[C@H]1C(=O)NCc1ccc(CN2C(=O)NC(C)(C)C2=O)cc1 69440123 WJKBJDICAORBEC-AUUYWEPGSA-N 423.469 2.362 0 40 HEAB COc1ccc(CNC(=O)CNC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1 71284852 PUEHSOOIBGUUNY-UHFFFAOYSA-N 416.909 2.497 0 40 HEAB CCc1c(C)noc1-c1cnc(N[C@H]2CCS(=O)(=O)C2)nc1-c1cnc(C)cn1 72337659 PAFKFBAASKAFMS-ZDUSSCGKSA-N 414.491 2.367 0 40 HEAB CCOc1cc(CN2C[C@H]3ON=C(c4ccc(C)cc4)[C@H]3C2)ccc1OCC(N)=O 72343260 MPSLNPDDWIQUFU-GHTZIAJQSA-N 409.486 2.493 0 40 HEAB CC(=O)N[C@@H](c1nccs1)C1CCN(C(=O)c2cc3c([nH]c2=O)CCCC3)CC1 72394652 HUHXRAZZZJDHII-GOSISDBHSA-N 414.531 2.440 0 40 HEAB COc1ccc(NC(C)=O)cc1NC(=O)COc1ccc2nc3n(c(=O)c2c1)CCC3 85875350 QZQFXRWFVHZUCG-UHFFFAOYSA-N 422.441 2.327 0 40 HEAB biogenic CCOC(=O)c1ccc(S(=O)(=O)N2CCc3cn[nH]c3C2)c(Br)c1 95432698 DBYXISDJDXWONZ-UHFFFAOYSA-N 414.281 2.096 0 40 HEAB CN(C)C(=O)[C@H](c1ccccc1)N1CCN([C@H](C(=O)N(C)C)c2ccccc2)CC1 95963764 HHIPJPORNXPWDN-VXKWHMMOSA-N 408.546 2.263 0 40 HEAB CCN1C[C@H]2C3(CCN(C(=O)c4cnccn4)CC3)CC[C@@]2(C(=O)N2CCCC2)C1 96036326 AQDJKFCUIYFVLB-WMZHIEFXSA-N 411.550 2.053 0 40 HEAB COC(=O)Cn1/c(=N/C(=O)c2ccc(OC)cc2)sc2cc(C(=O)OC)ccc21 100876204 YESUMJSEVOFDTR-MRCUWXFGSA-N 414.439 2.412 0 40 HEAB CC(C)OC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 101003177 BGCYXUCMXXMRBQ-GHSJJHLASA-N 408.454 2.243 0 40 HEAB COCCNC(=O)c1ccccc1NC(=O)c1cccc(N(C)S(C)(=O)=O)c1C 222434844 FEMGMMZUQUZJSP-UHFFFAOYSA-N 419.503 2.019 0 40 HEAB COC(=O)c1ccc(C)c(S(=O)(=O)NCc2ccccc2CN2CCCC2=O)c1 223864713 OMFWPCQMSOPRTC-UHFFFAOYSA-N 416.499 2.383 0 40 HEAB Cc1ccc2c(c1)O[C@H](C(=O)NCCOc1cccc(C)c1C)CN2S(C)(=O)=O 223946601 GZUWNXZKTBIGKC-FQEVSTJZSA-N 418.515 2.334 0 40 HEAB Cc1ccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1Cl 224162344 CNMSXKCMBJYWFU-SFHVURJKSA-N 424.906 2.371 0 40 HEAB COc1ccc(OCCNS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)cc1 224225936 XPBNRMLAJOZZPT-UHFFFAOYSA-N 422.503 2.199 0 40 HEAB O=C(CCCc1nc2cc(F)ccc2[nH]1)N1C[C@@H](O)[C@@H](Cc2cn3ccnc3cn2)C1 257285637 PICGQLQJQISWLW-IFXJQAMLSA-N 422.464 2.129 0 40 HEAB Cc1cc(-c2ccc(C(=O)O)cc2)nc(C2CCN(S(=O)(=O)N(C)C)CC2)n1 257313006 UQPGKNJDRFSPLH-UHFFFAOYSA-N 404.492 2.136 0 40 HEAB CCN(c1ccc(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1)S(C)(=O)=O 260930934 LIGOPKBGHPKFBG-CQSZACIVSA-N 424.544 2.367 0 40 HEAB O=C1N(Cc2cccnc2)CCO[C@]12CN(Cc1ccccn1)C[C@@H]2c1cccnc1 306123272 AIVPHBAWXUAIHW-VWNXMTODSA-N 415.497 2.269 0 40 HEAB CCC(=O)N1CC[C@]2(C1)CN(Cc1ccccn1)S(=O)(=O)c1ccccc1O2 306127819 GIJZPTLDIVALAA-FQEVSTJZSA-N 401.488 2.046 0 40 HEAB Cc1ccn2c(=O)c(C(=O)N3CCO[C@@]4(CCCC[C@H]4N4CCCC4)C3)cnc2c1 306140167 UMCQRENNTHRRAC-XXBNENTESA-N 410.518 2.253 0 40 HEAB O=C(NCc1nnc2n1CC[C@H](C(F)(F)F)C2)c1ccc(N2CCOCC2)cc1 390832228 YCTLFYFWPWUCOK-AWEZNQCLSA-N 409.412 2.169 0 40 HEAB CC1(C)[C@H]2CC[C@]1(C)C(=O)N(c1cccc(S(=O)(=O)N3CCOCC3)c1)C2=O 408723174 ZVOCUKLJXXHQSD-OXJNMPFZSA-N 406.504 2.023 0 40 HEAB COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)COc1cn(C)c(C)cc1=O 524731705 HXAMDTKNKZELQD-VQTJNVASSA-N 419.566 2.202 0 40 HEAB biogenic Cc1ccc(Cl)cc1S(=O)(=O)N(c1ccccc1)[C@H]1CS(=O)(=O)C[C@H]1O 575426305 QWGCRRGKJAMCKR-JKSUJKDBSA-N 415.920 2.002 0 40 HEAB NC(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)c2ccc3cc[nH]c3c2)CCO1 585285174 WMBJIPWEDDCMJF-JOCHJYFZSA-N 411.433 2.473 0 40 HEAB Cc1nc(S(=O)(=O)N2CCC(COc3cc(C4CCC4)ncn3)CC2)cn1C 1565522934 CEIPJFYVLJINDB-UHFFFAOYSA-N 405.524 2.266 0 40 HEAB Cn1cc(-c2cnc(OC3CCN(C(=O)c4n[nH]c5c4CCCC5)CC3)nc2)cn1 1889223389 LOFKMDSBHJQXLL-UHFFFAOYSA-N 407.478 2.163 0 40 HEAB CCOC(=O)C1CCN(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)CC1 3294277 PMIKTJTYZQCUMF-UHFFFAOYSA-N 423.926 2.206 0 40 HEAB CC(C)(C)CC(=O)N1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@H]2C1 4235850 QUDPTTUZHCJAKH-CQSZACIVSA-N 408.296 2.490 0 40 HEAB biogenic,in-vitro CCOCCCn1c(C)cn2c3c(=O)n(Cc4ccc(C)cc4)c(=O)n(C)c3nc12 4370726 BRGJWQSHCMWWSB-UHFFFAOYSA-N 409.490 2.241 0 40 HEAB CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)ccc21 5701904 UOSLCCZTHXRWIO-UHFFFAOYSA-N 401.488 2.098 0 40 HEAB CC(=O)NS(=O)(=O)c1ccc(NC(=O)COc2cccc3c2OC(C)(C)C3)cc1 7453829 OIQBVFZAJKSWPK-UHFFFAOYSA-N 418.471 2.242 0 40 HEAB COc1ccc(OC)c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)c1 8036845 JLGPWMKOSKZISJ-ZDUSSCGKSA-N 416.405 2.378 0 40 HEAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N(C)C[C@H]3COc4ccccc4O3)C2=O)cc1 8502645 ZDVOEKVFLVBZDY-SBUREZEXSA-N 423.469 2.060 0 40 HEAB COc1ccc(C[C@@H](NC(=O)CC[C@H]2NC(=O)NC2=O)c2ccc(OC)cc2)cc1 9315589 KSPGYFVETJZEGU-RTBURBONSA-N 411.458 2.092 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3ccccc3F)CC2)cc1 9886603 YBHSCZODMGPWMQ-INIZCTEOSA-N 405.495 2.150 0 40 HEAB Cc1cc(C)c(NC(=O)CNC(=O)CN2CCN(c3ccccc3O)CC2)c(C)c1 12511658 WWJBDAHGKKAZEP-UHFFFAOYSA-N 410.518 2.194 0 40 HEAB CCc1cc(CC)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Cl)c2)n1 12518790 FCCKLLKBMAQYGU-UHFFFAOYSA-N 412.881 2.436 0 40 HEAB Cn1ccnc1[C@H](NC(=O)CNC(=O)c1ccc(F)cc1F)c1ccc(F)cc1 12730007 IMUPWMGEDJZFDQ-GOSISDBHSA-N 402.376 2.473 0 40 HEAB Cc1nc(NC(=O)CSc2nnnn2-c2ccccc2)nc2c1C(=O)C[C@@H](C)C2 13636220 HFUCKXUNYUSIIY-NSHDSACASA-N 409.475 2.257 0 40 HEAB CN1CCN(C(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)CC1 13683156 UTKDUAIQPCYFSY-UHFFFAOYSA-N 405.495 2.180 0 40 HEAB Cc1nn(C)c(C)c1C[C@H]1[C@@H](O)c2ccccc2S(=O)(=O)N1Cc1cccnc1 13734862 HBMBMEDFPPMTJC-FPOVZHCZSA-N 412.515 2.281 0 40 HEAB CCOc1ccc([C@H]2CCCN2CC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 14198597 LISZSDJOWZRSLA-HXUWFJFHSA-N 417.531 2.186 0 40 HEAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H](CCSC)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 16022187 NVVBORDBMCXQLB-KXBZBNQCSA-N 405.495 2.098 0 40 HEAB Cn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc12 16320770 LEOMRLABEIFDMC-UHFFFAOYSA-N 409.427 2.041 0 40 HEAB Cc1cc(-c2cnc(C)nc2CN(C)C(=O)Cc2ccc(S(C)(=O)=O)cc2)on1 19123483 JHJZSADDPKCPIT-UHFFFAOYSA-N 414.487 2.353 0 40 HEAB Cc1cccc(N2C[C@@H](c3cc(=O)[nH]c(NCCCN4CCCC4=O)n3)CC2=O)c1C 19235573 BQOYYTXHRMBGNJ-KRWDZBQOSA-N 423.517 2.332 0 40 HEAB COc1ccc(CCC2CCN(C(=O)Cc3c(C)[nH]c4ncnn4c3=O)CC2)cc1 19577137 MAEWUPQKQJINMP-UHFFFAOYSA-N 409.490 2.149 0 40 HEAB Cc1ccc([C@H](CNC(=O)c2cnc3sc(C)cn3c2=O)N2CCOCC2)cc1 19717090 CCENAERGXZDQPF-SFHVURJKSA-N 412.515 2.176 0 40 HEAB Cc1ccc(NC(=O)c2c(O)n(-c3ccc(C)cc3)n[n+]2CCN2CCOCC2)cc1 20052510 NGONUZWDYOPSGX-UHFFFAOYSA-O 422.509 2.067 0 40 HEAB COC(=O)[C@@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1cc(OC)cc(OC)c1)C(C)C 20762698 QARYAASWXMKEDJ-PKOBYXMFSA-N 416.478 2.282 0 40 HEAB biogenic O=C(COC(=O)c1ccc(Cl)cc1O)NCc1ccccc1CN1CCOCC1 22988109 LXLPBEUTEDYVSK-UHFFFAOYSA-N 418.877 2.351 0 40 HEAB C[C@@H]1Cc2cc(C(=O)NC[C@H](c3ccsc3)N(C)C)ccc2N1S(C)(=O)=O 23133192 AJAHPHLUQWPGFC-FZKQIMNGSA-N 407.561 2.491 0 40 HEAB O=S(=O)(/C=C/c1ccccc1)N1CCN(C[C@@H](O)COCc2ccccc2)CC1 23388918 GOPYWYHMVQOUGZ-UPMCQBDUSA-N 416.543 2.182 0 40 HEAB c1coc(-c2nc(CSc3nnc(N4CCOCC4)n3C[C@@H]3CCCO3)no2)c1 24048943 ZRQSTBBCCBNGFR-ZDUSSCGKSA-N 418.479 2.229 0 40 HEAB CN(C)[C@@H](CNC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1)c1ccccc1Cl 29049415 WKGKAFXHBKMCAF-SFHVURJKSA-N 424.954 2.485 0 40 HEAB CCn1c(-c2ccc(C(=O)OC)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 32668279 KGIFVDKEOISKDR-UHFFFAOYSA-N 404.426 2.408 0 40 HEAB CCOc1cccc(CNC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)c1 38754999 AIZFIPUIWZPRHA-UHFFFAOYSA-N 406.504 2.172 0 40 HEAB COc1ccccc1CCCNC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(C)ccc2O1 44906734 IZPCGPYUIZSUHG-HXUWFJFHSA-N 418.515 2.280 0 40 HEAB Cc1ccc(NC(=O)Cn2nc3c(N4C[C@@H](C)C[C@@H](C)C4)nccn3c2=O)c(F)c1 49400256 COMADINVLBLORS-GASCZTMLSA-N 412.469 2.460 0 40 HEAB O=C(OCc1cccc(F)c1)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 57502266 LJLMEAPWEDRUGZ-NVXWUHKLSA-N 413.854 2.346 0 40 HEAB COC(=O)c1ccc(NC(=O)Cn2nc3nc(Nc4ccccc4)ccn3c2=O)cc1 57507450 HZERZMNMVLQLJX-UHFFFAOYSA-N 418.413 2.060 0 40 HEAB CCOc1ccc2[nH]c(=O)c(CN(CCO)Cc3nnnn3C(C)(C)CC)cc2c1 57642622 NDQGMYVDOHESLC-UHFFFAOYSA-N 414.510 2.053 0 40 HEAB CCn1c(SCCCCCO)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 58161257 OBQYNEKKQLWKKT-UHFFFAOYSA-N 413.565 2.332 0 40 HEAB O=C(NCc1nc2ccccc2[nH]1)[C@H]1CCCN(c2ccc(-n3ccnc3)nn2)C1 62022871 JQLRKQSGNNRZSM-HNNXBMFYSA-N 402.462 2.071 0 40 HEAB O=C(CN1N=C(C(=O)Nc2ccc(F)cc2)CCC1=O)Nc1ccc2c(c1)OCO2 65197793 DQLNZIJSPSVVIW-UHFFFAOYSA-N 412.377 2.110 0 40 HEAB Cc1nc2c(c(C)c1CNC(=O)c1ccccc1OC[C@@H]1CCCO1)c(=O)[nH]n2C 72309927 NDLRHVWHQDQPBD-HNNXBMFYSA-N 410.474 2.366 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)N[C@H](CC(=O)O)c2ccc(Cl)c(F)c2)c1 95464059 AIWJKEPXAGBXCQ-OAHLLOKOSA-N 414.842 2.333 0 40 HEAB COc1ccc(/C=c2/sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc1OC 95959928 CXDZZPHLJPFXHC-HJSBDDGSSA-N 423.450 2.228 0 40 HEAB COC(=O)C[C@H](c1c(O)n[nH]c1Cc1ccc(OC)cc1)c1cnn2cccnc12 96117760 KMDQRGGVHCGREC-HNNXBMFYSA-N 407.430 2.452 0 40 HEAB CCOC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccc(F)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21 100419952 LCLNPVOICLGHEA-YWNPBTLJSA-N 410.445 2.246 0 40 HEAB CC(C)OCCCNS(=O)(=O)c1cc(C(=O)O)ccc1NC[C@H]1CCCO1 217512758 PHYGFPVXACOECW-OAHLLOKOSA-N 400.497 2.069 0 40 HEAB CC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 225079367 UJPHNRHEOHGVIR-UHFFFAOYSA-N 415.471 2.279 0 40 HEAB Cc1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)c(C)c1 225243301 ODLRGTFNJJUSCL-MRXNPFEDSA-N 404.488 2.026 0 40 HEAB COc1cc(CN(C)C(=O)CCN2C(=O)c3ccccc3C2=O)cc(OC)c1OC 225874673 URRRTRBHBYLYEA-UHFFFAOYSA-N 412.442 2.357 0 40 HEAB CC(C)NC(=O)CCNC(=O)COc1nn(-c2ccccc2)cc1Br 227151695 NOOMZADGJPHDSJ-UHFFFAOYSA-N 409.284 2.045 0 40 HEAB Oc1cccnc1CN1CC[C@@]2(COCc3cnc(NCC4CCOCC4)nc32)C1 248069871 XODVTMLTGWOKQK-QFIPXVFZSA-N 411.506 2.090 0 40 HEAB COc1ccc([C@@H]2CN(CC(=O)Nc3ccc4c(c3)oc(=O)n4C)CCN2C)cc1 257220505 DLBFVSVCBGTUKE-IBGZPJMESA-N 410.474 2.067 0 40 HEAB CC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)Cn1c(=O)n(C)c2ccccc21 257306688 SVJLDPLVWIYITO-YLTWVVNKSA-N 410.518 2.121 0 40 HEAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H](C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408669467 WDXPKAQXKKIHRR-VQOQZMAISA-N 416.861 2.326 0 40 HEAB COCCN(C)c1cnn([C@H]2CCCN(C(=O)[C@H](C)c3cccs3)C2)c(=O)c1 583621452 MTWXMLUTXUMGFN-CVEARBPZSA-N 404.536 2.355 0 40 HEAB O=C(CNC(=O)c1ccccc1)NC[C@H]1OCCc2cn(Cc3ccccc3)nc21 585111244 KVXDCKOHTSEQKS-HXUWFJFHSA-N 404.470 2.091 0 40 HEAB CCO[C@H]1C[C@H](N(C)C(=O)COCC(=O)N(C)[C@H]2C[C@@H](OCC)C2(C)C)C1(C)C 607075489 QPIFCBSIWJKSPV-XLAORIBOSA-N 412.571 2.327 0 40 HEAB Cc1cccc(COC[C@H]2CN(C(=O)CCc3cncnc3)Cc3ncn(C)c32)n1 1565549565 TZGAGPDIXLDUGB-GOSISDBHSA-N 406.490 2.189 0 40 HEAB O=C(CN1CCO[C@@H](C(=O)NC2CC2)C1)Nc1cc(C(F)(F)F)ccc1Cl 2086875541 ZJUWHDBKNGZROG-CQSZACIVSA-N 405.804 2.277 0 40 HEAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(OC)cc1OC 2626698 XTPOGVIYODSBGC-SFHVURJKSA-N 404.488 2.419 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c1 3343155 QCGRKRDREAIZSR-INIZCTEOSA-N 410.426 2.247 0 40 HEAB O=C(Nc1cccnc1)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 4057172 XROUJBLMKOJDOS-LBPRGKRZSA-N 403.489 2.126 0 40 HEAB CCOC(=O)c1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nc(=O)[nH]c1C 4317586 WSVYCWGGTKKXET-UHFFFAOYSA-N 407.448 2.003 0 40 HEAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)c1ccc(Cl)cc1 4555482 HRDVQTSRSFLJPB-HNNXBMFYSA-N 400.818 2.259 0 40 HEAB COc1ccccc1[C@H](CNC(=O)[C@H](Cc1ccccc1)NC(N)=O)N1CCCC1 6084812 JHKBGYPXTMVNPC-PMACEKPBSA-N 410.518 2.228 0 40 HEAB Cc1cccc(C)c1OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 8164464 WPOIWEONFMOLBE-UHFFFAOYSA-N 402.516 2.356 0 40 HEAB COc1ccc(CN2C(=S)N(c3ccccc3)[C@@H]3[C@H]4C[C@@H](O)[C@H](OC4=O)[C@@H]32)cc1 8253696 AUPQFRMIXAGLAU-WAPOTWQKSA-N 410.495 2.346 0 40 HEAB biogenic,in-vitro CC(=O)N1CCN(C(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(-c3ccccc3)on2)CC1 8623567 RUANOTQGBCRNAC-PMACEKPBSA-N 410.518 2.191 0 40 HEAB biogenic,in-vitro C[C@@H](Sc1ncccn1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 8725716 XVYBOKNFXWRJTE-GFCCVEGCSA-N 416.488 2.187 0 40 HEAB O=C(CN1C(=O)NC2(CCN(Cc3ccccc3)CC2)C1=O)NCc1ccc(F)cc1 8769224 NDAQSVRPUKNCEU-UHFFFAOYSA-N 424.476 2.029 0 40 HEAB O=C(Cc1ccccc1)N[C@@]1(C(F)(F)F)NC(=O)N(CCc2ccccc2)C1=O 9420110 XIDHTHPFGTYUOF-LJQANCHMSA-N 405.376 2.398 0 40 HEAB COc1ccc(S(=O)(=O)NCCCc2ccccc2)cc1C(=O)N1CCOCC1 10110315 KGOYRKOCURBUDY-UHFFFAOYSA-N 418.515 2.079 0 40 HEAB CN(C)S(=O)(=O)N1CCC(C(=O)NCCSCc2ccc(Cl)cc2)CC1 10368378 CQMZLSUIMOILEC-UHFFFAOYSA-N 420.000 2.208 0 40 HEAB COc1cc(-c2nc(C(=O)N[C@@H]3C=CS(=O)(=O)C3)c(C)s2)cc(OC)c1OC 11866152 YESTWNJAMWCFSI-GFCCVEGCSA-N 424.500 2.185 0 40 HEAB CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 12200434 GQMCNFZTYIEVRU-UHFFFAOYSA-N 402.428 2.318 0 40 HEAB COC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc3c(cc2C(=O)O)OCCO3)c1 12521404 AVLXHWZXVOEVKJ-UHFFFAOYSA-N 407.400 2.052 0 40 HEAB CCCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccncc1 12528267 JPMCAJIGCBHQDP-UHFFFAOYSA-N 411.487 2.168 0 40 HEAB CN1CCCN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c2nc3ccccc3nc21 12766442 RLHVSRUHMPTSCV-IYBDPMFKSA-N 419.485 2.144 0 40 HEAB O=C(COc1cccc(Cl)c1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12888500 BXIQESHXZCWEQZ-UHFFFAOYSA-N 418.906 2.133 0 40 HEAB CCCN(C(=O)COC(=O)c1oc2ccccc2c1COC)[C@@H]1CCS(=O)(=O)C1 13055770 AXGDFLFQIDZIBR-CQSZACIVSA-N 423.487 2.162 0 40 HEAB CCOC(=O)CNC(=O)CSc1nnc(NC(=O)Nc2ccc(F)cc2)s1 15882670 WEGCELJPZAURAB-UHFFFAOYSA-N 413.456 2.093 0 40 HEAB O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1cccc(-n2cnnn2)c1 18948403 SKHQIAZVOPYYFI-UHFFFAOYSA-N 418.413 2.133 0 40 HEAB Cn1c(=O)n(CC(=O)NCC2(c3cccc(F)c3)CCCC2)c(=O)c2ccccc21 19289881 PCWQIWZNWUINJR-UHFFFAOYSA-N 409.461 2.468 0 40 HEAB Cc1ccc(N2C[C@@H](C(=O)NCCS(=O)(=O)c3ccc(F)cc3)CC2=O)c(C)c1 19714994 KCWAMHLOUZEYQO-INIZCTEOSA-N 418.490 2.386 0 40 HEAB O=C(NCc1ccncc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007698 SUITYASIDLYDOY-FQEVSTJZSA-N 413.474 2.427 0 40 HEAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(O)[nH]c(=O)n(-c2cccc(C)c2)c1=O 20610811 WAKULIFBFQLCSG-HXUWFJFHSA-N 418.453 2.265 0 40 HEAB biogenic COc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)c(OC)c1 21023721 JGVHAKQRBKEVJX-UHFFFAOYSA-N 423.404 2.353 0 40 HEAB COC[C@@H](C)NC(=O)COc1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 22231384 RCASJHSTCPAEOJ-MRXNPFEDSA-N 406.504 2.183 0 40 HEAB COc1ccc(N(CC(=O)N(C)Cc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 22519015 HUWSOMJORNQSOG-UHFFFAOYSA-N 422.503 2.137 0 40 HEAB COc1cc(C(=O)NC[C@@H](c2ccsc2)N2CCN(C)CC2)cc(OC)c1OC 22765416 UFGDHJWDWMNWQL-KRWDZBQOSA-N 419.547 2.492 0 40 HEAB CCOc1ccc(NC(=O)c2ccc3c(c2)CCC(=O)N3)cc1S(=O)(=O)N(C)C 23322533 BUTZIGPOQXWNLI-UHFFFAOYSA-N 417.487 2.473 0 40 HEAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1cc(F)cc(F)c1 24454506 LMTVIRLNAGPEHY-UHFFFAOYSA-N 411.430 2.103 0 40 HEAB O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(Cc2nc(C3CC3)no2)CC1 24766561 FUMMTUKBHZBROV-UHFFFAOYSA-N 416.425 2.472 0 40 HEAB COC(=O)c1cc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)ccc1Cl 26884398 RZQJIZVCALKYDN-UHFFFAOYSA-N 422.846 2.300 0 40 HEAB COCCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 28117623 DCYKKICMHDAHNY-UHFFFAOYSA-N 407.444 2.452 0 40 HEAB COCC(=O)N1CCC(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)CC1 32934706 GVTQFPRXKHEJHT-UHFFFAOYSA-N 419.485 2.302 0 40 HEAB C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 36389587 WEITYLOQZYIACJ-QWFCFKBJSA-N 407.580 2.217 0 40 HEAB Cc1cc(C(=O)N2CCN(Cc3ccc(S(=O)(=O)N4CCCC4)o3)CC2)c(C)o1 40153690 XZPIKDYRJKSJGA-UHFFFAOYSA-N 421.519 2.232 0 40 HEAB O=C1c2ccccc2C(=O)N1CC1CCN(Cc2cc(=O)n3ccsc3n2)CC1 48326410 RTGLNTYVNBHYTA-UHFFFAOYSA-N 408.483 2.264 0 40 HEAB O=C(NCc1cccnc1N1CCOCC1)Nc1cccc(Cl)c1-n1cncn1 71850107 WCBLOCNPKQWKKP-UHFFFAOYSA-N 413.869 2.474 0 40 HEAB COCCOc1ccc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)cc1 71850227 JFPXYBXMQNYYIV-QGZVFWFLSA-N 424.544 2.243 0 40 HEAB C[C@@H]1C[C@@H](C)CN(C[C@@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)C1 72272387 YCABGISCFZPBPO-VLFNSIGCSA-N 417.550 2.241 0 40 HEAB CN(C)CCN(C)C(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 72309988 HQWIZGVPUPXJNQ-UHFFFAOYSA-N 421.485 2.126 0 40 HEAB CS(=O)(=O)c1cnc(N2CCCC2)nc1[C@@H]1CCCN(C(=O)c2ccco2)C1 72342115 SRIXFWFMXSXPCG-CQSZACIVSA-N 404.492 2.093 0 40 HEAB CCn1nc(C)c(C(=O)N2CCC[C@H]([C@@H]3Nc4ccccc4S(=O)(=O)N3)C2)c1C 72342557 JMWCUOWIALNGEM-HNAYVOBHSA-N 417.535 2.102 0 40 HEAB COCCCN(C(=O)Cc1ccc(F)c(Br)c1)[C@H]1CCS(=O)(=O)C1 89410242 WMGTWKPIZZYHFL-ZDUSSCGKSA-N 422.316 2.183 0 40 HEAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CNC[C@H](Cc1ccccc1)N(C)C 89512565 SHMHSAIGIFTFGN-UXHICEINSA-N 404.580 2.122 0 40 HEAB Cc1sc2ncnc(N3CCC(C(=O)NC4(CC(N)=O)CCC4)CC3)c2c1C 95409726 VVGTURJWJOVHME-UHFFFAOYSA-N 401.536 2.439 0 40 HEAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCC(N2CCS(=O)(=O)CC2)CC1 95467396 CDRQSUQFCKFMBZ-QGZVFWFLSA-N 422.591 2.473 0 40 HEAB O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NC1CCN(Cc2ccc(F)cc2)CC1 96117312 LKTOUCSHLGIWDX-FQEVSTJZSA-N 424.476 2.047 0 40 HEAB O=c1c(CN2CCN(c3ccc(Cl)cc3)CC2)coc(O)c1CN1CCOCC1 101374558 HBJRHQASCALLEU-UHFFFAOYSA-N 419.909 2.153 0 40 HEAB C[C@@H]1[C@@H](NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)CCC[C@H]1C 108946153 OUMVVLHHWMHDSO-UWVAXJGDSA-N 404.530 2.323 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(F)cc1)c1ccccc1Cl 223636013 PYSGRKPAJCMADE-UHFFFAOYSA-N 400.859 2.440 0 40 HEAB CC1CCN(CCCNC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)CC1 224054590 ALMKUNLDPCXIJT-HNNXBMFYSA-N 417.522 2.358 0 40 HEAB CCOCCCNC(=O)[C@@H]1C[C@H]2CC[C@H]1C[C@@]21NC(=O)c2ccc(OC)cc2O1 247946083 JYKQVIWDZWITPP-OGZWOBCASA-N 402.491 2.493 0 40 HEAB O=C(c1ccc2[nH]nnc2c1)N1CCC[C@](O)(CN2CCc3ccccc3C2)CC1 257259595 KZASYWKRJFSSOP-HSZRJFAPSA-N 405.502 2.373 0 40 HEAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2C)cc1 408534530 SUJIIIYDAWONMV-UHFFFAOYSA-N 406.504 2.386 0 40 HEAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)O)cc2)C1=O 409222690 DAWBTMAKWMDCKL-WOJGMQOQSA-N 423.425 2.244 0 40 HEAB O=C(NCCCN1CCN(c2ccccc2)CC1)N[C@@H]1CCN(c2ccccn2)C1 509765674 FNLVUWHYIRPRHV-HXUWFJFHSA-N 408.550 2.172 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)Nc2nncs2)cc1)C(=O)c1ccc(F)cc1 544546549 AEIVDGMVCUMUQW-UHFFFAOYSA-N 406.420 2.299 0 40 HEAB Cc1ccccc1OCc1nn2c(C3CCN(S(C)(=O)=O)CC3)nnc2s1 1501040432 RBXXSEYUDWQTCR-UHFFFAOYSA-N 407.521 2.212 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)[C@@H](C)n1nc(C(F)(F)F)ccc1=O)CC2 1888864238 XLJGCTCRTWFOPH-LLVKDONJSA-N 411.380 2.425 0 40 HEAB COC(=O)C1=NN(c2ccccc2Cl)[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12 4281914 ASMIFBZETFUJDX-NVXWUHKLSA-N 413.817 2.256 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21)Nc1ccccc1Cl 4483359 UCLTYJMPXLVNGY-CVEARBPZSA-N 401.785 2.411 0 40 HEAB CCOC(=O)C1=C2S[C@H](C)C(=O)N2C(N)=C(C(=O)OC)[C@@H]1c1ccc(C)cc1 4517181 UKDBELSQEUBIFU-YPMHNXCESA-N 402.472 2.174 0 40 HEAB COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2ccccn2)cc1 4848206 QCBHBEUGAHUKBL-UHFFFAOYSA-N 412.490 2.362 0 40 HEAB Cc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)OC(=O)c2ccccc2NCCO)cc1 5278045 NCULRZZOVUXEQD-MRXNPFEDSA-N 413.474 2.042 0 40 HEAB COC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OC(C)=O)c(OC)c1 6654874 SZAAWQGONJGOAX-KRWDZBQOSA-N 404.444 2.444 0 40 HEAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 6880310 LLGHEQUVCMWNFW-LFVRLGFBSA-N 418.453 2.144 0 40 HEAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)N1CCOCC1 7317129 GTYTYHICIWPSMP-IBGZPJMESA-N 404.507 2.141 0 40 HEAB CC(C)CCN(C(=O)c1ccncc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 7814332 KKPBNSHHKBLSOU-UHFFFAOYSA-N 407.474 2.255 0 40 HEAB O=C1N=C(O)[C@@]2(Cc3ccccc3N3CCOC[C@H]32)C(=O)N1c1ccc2c(c1)OCO2 8695447 VBSJTKKSKXYAHT-AVRDEDQJSA-N 421.409 2.286 0 40 HEAB COC(=O)c1c(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)sc2c1CCC2 9431675 FKNGAAGIVAXSCU-UHFFFAOYSA-N 415.880 2.123 0 40 HEAB Cc1c(CC(=O)NCc2nc(-c3ccccc3)no2)c(=O)oc2cc(O)cc(O)c12 9576497 MFUMURIVHYAKKC-UHFFFAOYSA-N 407.382 2.422 0 40 HEAB O=C(Cn1cnc2ccc(Cl)cc2c1=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9872437 XBBWZQFRRDMBMU-HNNXBMFYSA-N 423.922 2.008 0 40 HEAB CS(=O)(=O)c1ccc(CC(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 10252823 SAPXAUMUNPBALS-UHFFFAOYSA-N 415.427 2.093 0 40 HEAB O=C(CSc1nc(=O)n(C[C@H]2CCCO2)c2c1CCCC2)NCc1ccco1 10255493 HMRWAIBATBCVEP-OAHLLOKOSA-N 403.504 2.303 0 40 HEAB O=C1NC2(CCN(C(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)CC2)Oc2ccccc21 12145782 HOUPJPGPLRPSSM-HNNXBMFYSA-N 423.444 2.320 0 40 HEAB CCCn1c(=O)n(CC(=O)c2ccccc2F)c2c(C(N)=O)nc(-c3ccco3)nc21 12242259 SHUMOYSUPINIAG-UHFFFAOYSA-N 423.404 2.384 0 40 HEAB Cn1cccc1C(=O)NCCNC(=O)c1csc(COc2ccc(F)cc2)n1 12789048 JAAMJWPCFBRTQN-UHFFFAOYSA-N 402.451 2.360 0 40 HEAB O=C(CN1CCN(C(=O)[C@@H]2Cc3cc(Cl)ccc3O2)CC1)N1CCCCCC1 14246534 HOWKJSVMKRMQPN-IBGZPJMESA-N 405.926 2.190 0 40 HEAB CCNS(=O)(=O)c1cc(C(=O)N2CCN(c3ccccc3F)CC2)ccc1OC 16681780 LDFITYMNEIWZBI-UHFFFAOYSA-N 421.494 2.095 0 40 HEAB CCC(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)c3cc(C4CC4)n[nH]3)[nH]c2=O)C1 19499121 ZWMSWLILQVGHBV-SFHVURJKSA-N 424.505 2.033 0 40 HEAB CCS(=O)(=O)N1CCNC(=O)[C@H](Cc2ccccc2-c2cc(F)ccc2OC)C1 19520383 FHUFZHVMFSSUBZ-MRXNPFEDSA-N 420.506 2.442 0 40 HEAB Cc1nn(C)cc1C(=O)N1CCC[C@H](N(C)S(=O)(=O)Cc2ccccc2)CC1 19749653 RKOUHRNOXFERLF-SFHVURJKSA-N 404.536 2.185 0 40 HEAB CC(C)Oc1ccc(CNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 20452767 LINXIPPGKNFOCI-IBGZPJMESA-N 404.488 2.317 0 40 HEAB COc1ccc(CCN2CN(N3CCN(C)CC3)c3nc4ccccc4n3C2)cc1 20637252 VNGKOCBEMXKQLO-UHFFFAOYSA-N 406.534 2.487 0 40 HEAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1 23107198 ANJMZYURYBBSSH-LJQANCHMSA-N 419.884 2.285 0 40 HEAB O=C(NCc1ccccc1Cn1ccnc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 24859198 SWASNBICPPBETO-SFHVURJKSA-N 418.453 2.329 0 40 HEAB Cn1c(=O)c2cc(C(=O)N3CCC[C@H]3c3nc4ccccc4s3)cnc2n(C)c1=O 31393691 AFZOKLDHWQLRND-HNNXBMFYSA-N 421.482 2.219 0 40 HEAB CCOC(=O)/C=c1/s/c(=C/c2cccs2)c(=O)n1Cc1ccc(OC)c(F)c1 35684848 DJXJBFUFXHBQNO-ODPUSEOTSA-N 419.499 2.340 0 40 HEAB CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2NCCCc2ccccc2)cc1 36595020 ZMJJQDBGMGDZKS-RTWAWAEBSA-N 421.584 2.411 0 40 HEAB CN1C(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C(=O)C12CCCCC2 36892902 MIDFCHLTAJJLRZ-UHFFFAOYSA-N 402.470 2.071 0 40 HEAB C[C@]1(c2cccc(NC(=O)/C=C/c3cn(Cc4ccccc4)nn3)c2)NC(=O)NC1=O 40118482 XHADICPAOMECHJ-NELJVSICSA-N 416.441 2.033 0 40 HEAB CC(C)C[C@H](NC(=O)N1CCN(c2ncnc3sccc23)CC1)C(=O)N(C)C 47112756 BTKJSOVYHJOUNI-HNNXBMFYSA-N 404.540 2.026 0 40 HEAB COc1ccc2nnc(CCC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)n2n1 71286759 VOKZSGSCFZEFCP-UHFFFAOYSA-N 415.881 2.229 0 40 HEAB Cc1cc(-c2cnc(N)nc2)cc(C2CCN(C(=O)c3ccc(=O)n(C)c3)CC2)n1 72374079 BPYFMBCNBHVFFN-UHFFFAOYSA-N 404.474 2.148 0 40 HEAB Cc1cc(I)cn(CC(=O)Nc2ccc3c(c2)OCO3)c1=O 89591474 IBPSTYMEJGNQJM-UHFFFAOYSA-N 412.183 2.129 0 40 HEAB COc1cccc2cc(C(=O)N3CCCSC[C@H]3CN3CCOCC3)c(=O)oc12 90609155 UOWGTQQLNDKPGU-MRXNPFEDSA-N 418.515 2.082 0 40 HEAB Cn1c(CN2CCOCC2)cc(=O)c(O)c1CN1CC=C(c2ccc(F)cc2)CC1 95476762 QIDFGVUNZIMGCM-UHFFFAOYSA-N 413.493 2.352 0 40 HEAB O=C(c1ccc(N2CCCC2)nc1)N1CCC[C@H](S(=O)(=O)NC2CCCC2)C1 96005285 VRHPTEQOPOXDEO-SFHVURJKSA-N 406.552 2.148 0 40 HEAB O=C(CCNC(=O)c1ccc(I)cc1)NCc1ccccn1 96012235 SXHOEYCEXHBCFV-UHFFFAOYSA-N 409.227 2.123 0 40 HEAB O=C(Nc1ccc(Cn2cncn2)cc1)[C@H]1CC(=O)N(c2n[nH]c3ccccc23)C1 96343660 KTANDXYMIOXVRC-HNNXBMFYSA-N 401.430 2.194 0 40 HEAB CCc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]32)cc1 100036861 DYBRMLFAAJODQR-RTBURBONSA-N 407.430 2.190 0 40 HEAB C[C@@H]1CN(C)CC[C@H]1N(C)C(=O)CN(C)C(=O)c1ccc(Br)s1 107053179 ZQNMPBDFERNXIM-VXGBXAGGSA-N 402.358 2.381 0 40 HEAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CSCc2ccccc2)cc1 224197994 KAQQXTLUMOGSON-UHFFFAOYSA-N 408.545 2.365 0 40 HEAB CC[C@@H]1CCCCN1CCCNC(=O)CN(C)S(=O)(=O)c1ccc(OC)cc1 224537031 QHGMJRMVYGXTMD-QGZVFWFLSA-N 411.568 2.087 0 40 HEAB CC(=O)N[C@@H]1[C@H](Oc2ccc(Cl)cc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H]1O 250752406 DMHKPRRULSREKX-LJGAWZCMSA-N 419.861 2.424 0 40 HEAB Cc1nonc1C(=O)NCC(=O)N1CCC[C@@H](c2ncc(Cc3ccccc3)o2)C1 257203555 AQQHLSFQIDCQBK-MRXNPFEDSA-N 409.446 2.093 0 40 HEAB CNC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2cccc(N3CCOCC3)c2C)C1 257299012 ROIVHAHTDNIQPV-DEOSSOPVSA-N 422.529 2.147 0 40 HEAB Cn1nccc1C(=O)N1C[C@H]2c3cc(-c4ccc(F)nc4)ccc3S(=O)(=O)[C@H]2C1 306127640 GDYQLPGMYWLGBC-YJBOKZPZSA-N 412.446 2.017 0 40 HEAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)C1=O 409199351 CFABYBFEICMWAG-XNTDXEJSSA-N 403.460 2.257 0 40 HEAB C[C@H](C(=O)N1CCC[C@H](n2ncc(N3CCC(O)CC3)cc2=O)C1)c1ccccc1 583621951 YJGBCTQTAAUDNY-HKUYNNGSSA-N 410.518 2.172 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCC(c2nnc3ccc(C4CC4)nn23)CC1 585582007 LPXXATNYHDXOHG-UHFFFAOYSA-N 402.480 2.175 0 40 HEAB NC(=O)c1cc(NC(=O)N2CCN([C@H](CO)c3ccc(Cl)cc3)CC2)ccc1F 601844735 HAGPACGOKDEDLQ-GOSISDBHSA-N 420.872 2.461 0 40 HEAB NS(=O)(=O)c1ccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)cc3)C2=O)cc1 812718 HPOXTUALZZRIOF-UHFFFAOYSA-N 412.254 2.423 0 40 HEAB COc1ccc(-c2nnn(CC(=O)NCCc3c[nH]c4ccccc34)n2)cc1OC 1223101 VUKAIDCGWFFZBT-UHFFFAOYSA-N 406.446 2.198 0 40 HEAB O=C(CCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2ccc(Cl)cc2)CC1 2952168 YDLXQARGPXGAOU-UHFFFAOYSA-N 412.877 2.082 0 40 HEAB COc1ccc(C2=NN3C(=NC(C)=C(C(N)=O)[C@@H]3c3cc(OC)ccc3OC)N2)cc1 4279775 ZKKJFKAZTFPGSW-IBGZPJMESA-N 421.457 2.149 0 40 HEAB O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(OC(F)F)cc1 5754540 HMYIILFMNGTYLL-UHFFFAOYSA-N 403.341 2.249 0 40 HEAB CC(=O)c1cc2c(cc1NC(=O)CN(c1ccccc1C)S(C)(=O)=O)OCO2 7986672 ZULQTHVMVNEHPB-UHFFFAOYSA-N 404.444 2.331 0 40 HEAB COc1ccc(OC)c(NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)c1 8041109 HDBBOHGSKFPRJP-UHFFFAOYSA-N 400.403 2.387 0 40 HEAB CC(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)CC1 8394569 QKHULHMYBUIVJH-HNNXBMFYSA-N 407.536 2.304 0 40 HEAB CC[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCCC2)n1nnc2ccccc2c1=O 9025764 PLZTUTYWRLAQNI-CQSZACIVSA-N 411.487 2.421 0 40 HEAB COc1cc(NC(=O)[C@H]2CCCN(c3ncnc4[nH]cnc34)C2)cc(OC)c1OC 9059537 YWYYJMNHNIDISA-LBPRGKRZSA-N 412.450 2.234 0 40 HEAB CC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 9305952 NFFYVVVDRPGJNK-STQMWFEESA-N 403.323 2.113 0 40 HEAB COc1ccc(NC(=O)CN2CCC3(CC2)N=C(c2ccc(OC)cc2)C(=O)N3)cc1 9526779 QFUXZVSYRGHKLI-UHFFFAOYSA-N 422.485 2.054 0 40 HEAB COC(=O)[C@@H](CC(C)C)NC(=O)C[C@@H](C)CC(=O)N1CCN(c2ccccc2)CC1 9601635 LMQWGZFYBIDBLC-UYAOXDASSA-N 417.550 2.455 0 40 HEAB Cc1c(C)n2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc2n1-c1ccccc1N 10233673 HUMCYVDVRZPANB-UHFFFAOYSA-N 414.469 2.386 0 40 HEAB COC(=O)c1cccc(NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)c1 10295942 JEUKDUIIKAFIDY-CYBMUJFWSA-N 406.460 2.275 0 40 HEAB COc1cc(C(=O)N2CC[C@H](c3cc(O)n4nc(C)cc4n3)C2)cc(OC)c1OC 12162034 JNOSRUCAJCNTCA-ZDUSSCGKSA-N 412.446 2.399 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)N(C)C)c1 12196620 DDNCPCYTZKESIM-HNNXBMFYSA-N 408.476 2.014 0 40 HEAB CCN(C(=O)CSc1nnc2c(Cl)cc(Cl)cn12)[C@@H]1CCS(=O)(=O)C1 12533433 PBGZFGMZFUQVEA-SNVBAGLBSA-N 423.347 2.164 0 40 HEAB O=C(CCNS(=O)(=O)c1ccc(F)cc1)OCc1nc(-c2ccccc2)no1 12856468 KIYFWYQLWMXSMT-UHFFFAOYSA-N 405.407 2.288 0 40 HEAB CNS(=O)(=O)Cc1ccccc1CNC(=O)Cc1csc(-c2ccccn2)n1 12895342 JGQZTTXRHXMJGD-UHFFFAOYSA-N 416.528 2.113 0 40 HEAB CCOC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)c2ccccc21 13748659 QEMTVGDTZZUKHL-NVNXTCNLSA-N 402.428 2.414 0 40 HEAB Cc1cccc(CCNC(=O)CN2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2N3)c1 19234888 SPPHBFWTHDMPBF-XMMPIXPASA-N 420.513 2.218 0 40 HEAB Cc1ccccc1C(=O)N[C@@H](c1ccccn1)[C@H]1CCCN(C(=O)Cn2cncn2)C1 19236800 RPDKDBKXPJYFQY-PGRDOPGGSA-N 418.501 2.391 0 40 HEAB COc1cc(CN2CCc3nc4scc(C)c4c(=O)n3CC2)ccc1OCCO 19240285 PQIDLZANIBLHOR-UHFFFAOYSA-N 415.515 2.204 0 40 HEAB CCOc1ccc([C@H]2CCCN2C(=O)c2cc(C)nc3c2c(=O)[nH]c(=O)n3C)cc1 19716261 IPTMCPHCKSTBKN-QGZVFWFLSA-N 408.458 2.306 0 40 HEAB O=C(CC1CCN(S(=O)(=O)c2cccc(F)c2)CC1)N1CCN2CCCC[C@@H]2C1 19748811 DPJHPHVFGMMUNJ-LJQANCHMSA-N 423.554 2.313 0 40 HEAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(C)CC3)cc2c1 19826010 MWCOMQTXFFEHFD-FQEVSTJZSA-N 407.522 2.275 0 40 HEAB COC(=O)c1cc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)ccc1Cl 20492689 HMEIZSGYLMAYPT-MRXNPFEDSA-N 424.862 2.292 0 40 HEAB COc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc(Cl)c1OCC(N)=O 22111036 LABYBKFDPCSAKL-UHFFFAOYSA-N 420.882 2.272 0 40 HEAB CC(C)CN(C(=O)CN1C(=O)c2cccc3cccc1c23)[C@@H]1CCS(=O)(=O)C1 22348665 OYNOBVLURFIJHQ-MRXNPFEDSA-N 400.500 2.472 0 40 HEAB COc1ccc([C@H](CNS(=O)(=O)c2ccc(F)c(C)c2)N2CCN(C)CC2)cc1 22795049 UOZZMIUCBWJGOE-NRFANRHFSA-N 421.538 2.410 0 40 HEAB COc1ccccc1CNC(=O)Cn1cnc2c([nH]c3cc(OC)c(OC)cc32)c1=O 23125996 COCICARRSOQPEM-UHFFFAOYSA-N 422.441 2.220 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)OCc2ccc(C(=O)N3CCCC3)cc2)c1 25697736 ZRAHASWWHABLGX-UHFFFAOYSA-N 402.472 2.188 0 40 HEAB CCS(=O)(=O)Nc1cccc(C(=O)N2CCN(c3ccccc3OC)CC2)c1 29463611 RGKQCOKBONWLGT-UHFFFAOYSA-N 403.504 2.419 0 40 HEAB Cc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)n1 40149815 RGNCLSDVFWGBAV-HNNXBMFYSA-N 417.487 2.201 0 40 HEAB O=C([C@H]1COc2ccccc2O1)N1CCN(Cc2nc(-c3ccsc3)no2)CC1 49574754 JDUOPDJVSUVFQV-QGZVFWFLSA-N 412.471 2.282 0 40 HEAB Cc1ncc(-c2noc(C)n2)c([C@H]2CCCN(C(=O)[C@H]3CC(=O)N(C(C)C)C3)C2)n1 72356445 QUUDGPRDIOSLTD-HOTGVXAUSA-N 412.494 2.106 0 40 HEAB O=C(c1cc(Br)c[nH]1)N1CCN(CC(=O)N2CCc3ccccc32)CC1 89861258 HMZSXHGASNCZBF-UHFFFAOYSA-N 417.307 2.124 0 40 HEAB CCOc1ccccc1N1C[C@H](C(=O)N2CCN(C(=O)N(C)C)CC2(C)C)CC1=O 95464412 BBRASSUPMIKWHF-MRXNPFEDSA-N 416.522 2.043 0 40 HEAB COc1cccc(C(=O)N2CC[C@@H]3Oc4ccccc4S(=O)(=O)N(C)[C@H]3CC2)c1 96062658 LGMLTSZUOAMHNI-ROUUACIJSA-N 416.499 2.382 0 40 HEAB C/C=C/C(=O)NCCN1C(=O)S/C(=C/c2cc(OC)c(OC)c(OC)c2)C1=O 96544318 AHSGJFCNBKHYPC-GCXOIEGYSA-N 406.460 2.441 0 40 HEAB COc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2[nH]c(N3CCCC[C@H]3C)nc(=O)c21 139102418 VHSPQNJRNIOPLK-CHWSQXEVSA-N 411.462 2.222 0 40 HEAB COc1ccccc1N(CCCC(=O)NCCN(C)c1ccccc1)S(C)(=O)=O 222585100 LYZNTONCESKISQ-UHFFFAOYSA-N 419.547 2.494 0 40 HEAB COC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(c3cccnc3)CC2)cc1 225656452 MDILXNPYKUNAPB-UHFFFAOYSA-N 404.492 2.455 0 40 HEAB CC1(C)[C@H](NC(=O)CNS(C)(=O)=O)[C@@]23CCO[C@H](c4ccccc4)[C@H]2C[C@@H]1C3 257280051 OJGDIZAUFJTYGL-HGNHLGAKSA-N 406.548 2.234 0 40 HEAB Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc(CN4CCCC4)cc3)C2)ncn1 257324498 WOXVWHIAAAEVMA-XMMPIXPASA-N 423.561 2.484 0 40 HEAB Cc1nc(COC[C@@H]2CCS(=O)(=O)C23CN(C(=O)c2cccc(O)c2)C3)cs1 306125984 DIHNCDIWYZGEPC-HNNXBMFYSA-N 422.528 2.003 0 40 HEAB C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 408591040 INXXFGSSQOVRLO-UFUQCMIWSA-N 413.543 2.211 0 40 HEAB COc1ccccc1CNS(=O)(=O)c1ccc(O[C@H](C)C(=O)NC(C)C)cc1 408609475 TUTXWOZUMWMACX-OAHLLOKOSA-N 406.504 2.466 0 40 HEAB COC[C@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 408618162 DSXDUKROHITVAG-INIZCTEOSA-N 406.504 2.037 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCN1CCCCC1 408702225 LTOSPRYRAGRZKX-UHFFFAOYSA-N 423.579 2.476 0 40 HEAB COCCn1cc2c(n1)[C@@H](NC(=O)c1ccc(=O)n(-c3ccc(F)cc3)n1)CCC2 506106036 KEIXREREJSBOIW-KRWDZBQOSA-N 411.437 2.022 0 40 HEAB Cc1nc(Nc2cnccn2)cc([C@H]2CCN(C(=O)/C=C/c3c(C)nn(C)c3C)C2)n1 585292372 LHKLXRGLZBAARM-RTRPANQVSA-N 418.505 2.698 0 40 HEAB O=C(Cc1ccc(Cl)cc1)N1CC[C@H](O)[C@@](O)(CNCCCc2ccccc2)C1 643550556 OSYQBWZMOJUBKL-JTHBVZDNSA-N 416.949 2.429 0 40 HEAB O=S(=O)(NCC1(OCCO)CCSCC1)c1ccccc1Br 828765370 KVXPTTLNAPJNIU-UHFFFAOYSA-N 410.355 2.002 0 40 HEAB O=C(NCc1cccc(-c2cnco2)c1)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F 1640576392 RGWNARKZVAGGIA-QUCCMNQESA-N 423.444 2.301 0 40 HEAB COC(=O)c1ccc(OC)cc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1 984242 VOEZFUXDFFXSPM-UHFFFAOYSA-N 402.422 2.349 0 40 HEAB COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCCO)cc1 1841220 SEHHKCXXQCIUMT-ZHZULCJRSA-N 407.470 2.456 0 40 HEAB biogenic CCN(C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1 4935667 FMOXPACPYXGGHD-MRXNPFEDSA-N 420.560 2.272 0 40 HEAB CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)/C=C/c2cccc(F)c2)cc1 5704230 UMSWEMZFOPWAGY-IZZDOVSWSA-N 406.435 2.271 0 40 HEAB COCCNc1nnc(SCC(=O)NCC(=O)Nc2cccc(C)c2C)s1 6428128 UVGXYPMFQJXQAQ-UHFFFAOYSA-N 409.537 2.060 0 40 HEAB CC(=O)c1ccc(OC[C@H](O)CN2C(=O)N[C@](C)(c3cc(F)ccc3F)C2=O)cc1 7207124 CDFMJGIJVIIUJA-QVKFZJNVSA-N 418.396 2.374 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)CNC(=O)c3cc(Cl)ccn3)CC2)cc1 8170517 HOJOJRBTKUPLSI-UHFFFAOYSA-N 400.866 2.016 0 40 HEAB COc1ccc(CCNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)cc1 8560349 PIQSNIFRRCAZHK-UHFFFAOYSA-N 418.515 2.461 0 40 HEAB COc1ccc(N2C[C@@H](CNS(=O)(=O)c3ccc(OC)c(C)c3)CC2=O)cc1 9035749 GQLFQBISMPHLJP-OAHLLOKOSA-N 404.488 2.344 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccn3)C2)cc1 9303326 CLOLKLCQTJLZQN-HNNXBMFYSA-N 402.476 2.079 0 40 HEAB Cc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C 9569962 CVYPTTPZQKYELG-UHFFFAOYSA-N 419.522 2.324 0 40 HEAB Cc1ccc(-c2nnc3n(CCc4ccccc4)c4c(=O)n(C)c(=O)n(C)c4n23)cc1 10969676 SBKDXVUYYVWWSB-UHFFFAOYSA-N 414.469 2.300 0 40 HEAB O=C(COc1ccc(Br)cc1)NCc1ccc(N2CCOCC2)nc1 11127519 AZFDJBXCBFAGAZ-UHFFFAOYSA-N 406.280 2.376 0 40 HEAB C[C@@H](NC(=O)CN1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2)c1cccs1 12085599 VCQNSONCIWRKBL-SPLOXXLWSA-N 412.515 2.490 0 40 HEAB CN(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccccc1 12613006 QVEHZRRAZLLPMG-QGZVFWFLSA-N 419.522 2.479 0 40 HEAB CNS(=O)(=O)Cc1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1 12877441 XIQPDMCECJDWSG-UHFFFAOYSA-N 400.504 2.259 0 40 HEAB C[C@H](NC(=O)CSc1nnc(C2CC2)n1C1CC1)c1ccc(S(N)(=O)=O)cc1 14161179 VIINCQBBDRIRQL-NSHDSACASA-N 421.548 2.107 0 40 HEAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)N(Cc1ccc(F)cc1)C1CC1 14182523 FVUXLEFFKLCVJU-UHFFFAOYSA-N 401.463 2.446 0 40 HEAB CCOC(=O)N1CCN(C(=O)CN2CCC[C@@H]2c2cc(OC)ccc2OC)CC1 15312495 JKKLOCQPUOIZAP-GOSISDBHSA-N 405.495 2.141 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)NCc3ccco3)c2c1 17304931 RLHRRCYDZGEKMZ-UHFFFAOYSA-N 403.460 2.494 0 40 HEAB C[C@@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)N[C@H]1CCS(=O)(=O)C1 18587189 STXUXAMAKAUGFJ-ZJUUUORDSA-N 419.450 2.433 0 40 HEAB COc1ccc2c(c1)C(=O)NCC1(CCN(C(=O)CCc3cc(Cl)no3)CC1)O2 19562156 RVPKIZJUJOSVMX-UHFFFAOYSA-N 419.865 2.453 0 40 HEAB COc1ccccc1CNc1n[nH]c2nc([C@@H]3CCN(C(=O)CNC(C)=O)C3)ccc12 19705124 LVTTXHWUQKNRHJ-MRXNPFEDSA-N 422.489 2.031 0 40 HEAB O=C1CCCC[C@@H]2[C@H](CCN2C(=O)CCS(=O)(=O)Cc2cccc(Cl)c2)N1 19713216 BONNLXIOXHBEOK-DLBZAZTESA-N 412.939 2.305 0 40 HEAB CSc1nsc(SC(C)(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1 20102700 HLHHGBYGENYKAG-UHFFFAOYSA-N 404.564 2.417 0 40 HEAB COC[C@@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 22624958 AJDKKCSFXOMLSR-CHWSQXEVSA-N 419.341 2.001 0 40 HEAB Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)c12 26985556 KHEPZQLAZRBRBV-SFHVURJKSA-N 404.517 2.312 0 40 HEAB CCCN(C[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C 32755621 UUDQCWMBRMWOCG-CQSZACIVSA-N 418.471 2.372 0 40 HEAB COc1cc(OC)cc(C(=O)NCC(=O)NC[C@H](c2ccco2)N2CCCCC2)c1 33024217 NJVOVHGJQSMAFD-LJQANCHMSA-N 415.490 2.370 0 40 HEAB Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1 35877341 ZOBCTLDULLMEQN-UHFFFAOYSA-N 417.531 2.257 0 40 HEAB CN(C)c1ccccc1NC(=O)N1CCN(S(=O)(=O)N(C)C2CCCCC2)CC1 40104732 DFKYGUSWDFXIEA-UHFFFAOYSA-N 423.583 2.411 0 40 HEAB C[C@@]1(c2cccc(NC(=O)c3cc(Cl)c4c(c3)OCCO4)c2)NC(=O)NC1=O 40111093 XUDUULQSLQRSGR-IBGZPJMESA-N 401.806 2.418 0 40 HEAB COc1cc([C@@H](C)NC(=O)CCSCC(N)=O)ccc1OCc1ccncc1 40145831 KMKGALBPXLPJJG-CQSZACIVSA-N 403.504 2.455 0 40 HEAB C[C@H]1CN(Cc2ccccc2NC(=O)c2ccc(S(=O)(=O)N(C)C)o2)C[C@@H](C)O1 48237256 GAEWNAINHFGUIV-GASCZTMLSA-N 421.519 2.391 0 40 HEAB C[C@H]1C[C@@H](C)CN(Cc2ccccc2CNC(=O)C2CCN(S(C)(=O)=O)CC2)C1 48310472 MWSJDPNBNNNLQJ-HDICACEKSA-N 421.607 2.452 0 40 HEAB C[C@H](NC(=O)N1CCN(c2ccccn2)CC1)C(=O)Nc1cc(F)c(F)c(F)c1 61720892 ZGBCDUJBBUIPFI-LBPRGKRZSA-N 407.396 2.358 0 40 HEAB CCOC(=O)N1CCc2nn(CC(=O)Nc3ccc(Cl)cc3F)c(=O)cc2C1 67318965 WKFIJQWUUZMASU-UHFFFAOYSA-N 408.817 2.189 0 40 HEAB O=C(CN1C(=O)CCC1=O)OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1 77101450 DZJNCXGHHQTWNU-UHFFFAOYSA-N 413.377 2.196 0 40 HEAB COc1ccc(CN2C(=O)N[C@H](CC(=O)Nc3nc4c(s3)CCC4)C2=O)cc1 95480098 LBQKPUPABCBPEL-CQSZACIVSA-N 400.460 2.090 0 40 HEAB Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNC(=O)CSc1nnnn1C 95482032 CBZROSCHDPIXGC-UHFFFAOYSA-N 414.413 2.349 0 40 HEAB O=C(NCc1ccccc1)[C@@H]1C(=O)N(Cc2ccccc2)C(=O)[C@@H]1C1(O)CCCC1 100710412 AZLBELZNTLQDJJ-WOJBJXKFSA-N 406.482 2.409 0 40 HEAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NCc1nc(-c2ccc(Cl)cc2)no1 102785260 CHQOFRUSHZHYDV-HUUCEWRRSA-N 414.849 2.348 0 40 HEAB CCOc1ccc(N(CC(=O)NCCOc2cccc(C)c2)S(C)(=O)=O)cc1 223652237 ZNFJXVVGCZBWGH-UHFFFAOYSA-N 406.504 2.355 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(Cl)cc1)c1cccc(F)c1 223834920 PCPGJUOGUGWXQS-UHFFFAOYSA-N 400.859 2.440 0 40 HEAB O=C(NCc1ccc2c(c1)OCCO2)c1cccc(N2CCCCS2(=O)=O)c1 224513034 UVKJNWJOBYVBMX-UHFFFAOYSA-N 402.472 2.318 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)NC[C@@]1(O)CCCc2cc(OC)ccc21 225712502 XDWWAHKQUOFTFI-SFHVURJKSA-N 411.501 2.046 0 40 HEAB COc1ccccc1NC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 225768543 PXJZNBZGMRRULM-UHFFFAOYSA-N 421.475 2.369 0 40 HEAB CCc1nc2ccccc2n1CCC(=O)N1C[C@@H](O)[C@@H](Cc2cn3ccnc3cn2)C1 257246923 IWOAACSAPZYWPY-OXJNMPFZSA-N 418.501 2.094 0 40 HEAB Cc1ncsc1CN1CCC2(CCc3nnc(C(=O)NCC4CC4)n3C2)CC1 306129989 ITHSJLVAWLUXOM-UHFFFAOYSA-N 400.552 2.411 0 40 HEAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCn3ccnc3)C2)c(C)c1 408596991 VMKHEFBYRNNNFS-LJQANCHMSA-N 418.563 2.416 0 40 HEAB Cn1ccc(CC(=O)N2CC[C@@]3(CN(CC4CC4)C[C@@H]3COCc3cccnc3)C2)n1 585102687 GBKYPXKQIWMOCH-ZJSXRUAMSA-N 423.561 2.135 0 40 HEAB O=S(=O)(c1ccccc1OC(F)(F)F)N1C[C@H]2CN(c3cnccn3)C[C@@H]2C1 1888899368 NOGAOJRFAUCEGF-CHWSQXEVSA-N 414.409 2.132 0 40 HEAB CCc1nc2ccccc2n1CCC(=O)NC[C@]1(O)CCCN(c2cc(C)ncn2)C1 2037880058 SQGQQJKRYNONLN-HSZRJFAPSA-N 422.533 2.235 0 40 HEAB COC(=O)[C@@]1(C(F)(F)F)N=C2Sc3ccccc3N2C(N2CCOCC2)=N1 2492643 HBKXRMYMUQZCAG-HNNXBMFYSA-N 400.382 2.088 0 40 HEAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(O)cc2)c2c([nH]c(=O)[nH]c2=O)N1 2701432 AUMMIYCJFNKJMU-QGZVFWFLSA-N 405.410 2.344 0 40 HEAB COc1ccc(C2=NN3C(=NC(C)=C(C(N)=O)[C@H]3c3ccc(F)cc3)N2)cc1OC 4279798 QPKSVLWZDKPQEI-GOSISDBHSA-N 409.421 2.280 0 40 HEAB O=C(OCC(=O)N1CCN(C(=O)c2cccs2)CC1)c1ccc(Cl)cc1O 7442207 MSPITWJRYSVYPR-UHFFFAOYSA-N 408.863 2.249 0 40 HEAB COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3ccc(F)cc3)CC2=O)c1 8039871 JYMLLAPQSKQDHZ-CYBMUJFWSA-N 416.405 2.378 0 40 HEAB COc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2C)CC1 8200026 HIORDDZEBABQTE-UHFFFAOYSA-N 417.531 2.216 0 40 HEAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9477517 VDSBNDZWCVYVEH-HNNXBMFYSA-N 422.485 2.400 0 40 HEAB C[C@@H](NC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccccc1 10208269 PCGHBUWOKJXOPU-CQSZACIVSA-N 409.533 2.329 0 40 HEAB O=C(NCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(Br)o1 12522313 JXIKMXIAJBYLSS-UHFFFAOYSA-N 410.243 2.260 0 40 HEAB C[C@H](Oc1ccc(F)cc1)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12617174 LGSJCQVIFXQGFI-AWEZNQCLSA-N 416.478 2.007 0 40 HEAB CSCC[C@@H](NC(=O)c1cc(Cl)ccn1)C(=O)Nc1ccc(C(N)=O)cc1 12796277 ZZSDDAVEDHRSPB-CQSZACIVSA-N 406.895 2.324 0 40 HEAB C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1ccc2c(c1)C(=O)N(C)C2=O 12983658 NMCPMDNDILPWSI-GFCCVEGCSA-N 400.456 2.149 0 40 HEAB CC(C)n1ncc2cc(NC(=O)C3=NN(c4ccc(F)cc4)[C@@H](C(N)=O)C3)cnc21 13000744 BBZANCPBYFHZFU-QGZVFWFLSA-N 409.425 2.210 0 40 HEAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1C(N)=O 13120971 BTVNCFCAGLCOIA-UHFFFAOYSA-N 421.856 2.122 0 40 HEAB Cc1cc(C)c(NC(=O)CNC(=O)c2ccc(CCNS(C)(=O)=O)cc2)c(C)c1 14247124 OVCHQVLXEISLMU-UHFFFAOYSA-N 417.531 2.072 0 40 HEAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(c2ncnc3c2cnn3C)CC1 14303377 IKNIKPXYUKDJIP-MRXNPFEDSA-N 400.870 2.053 0 40 HEAB COc1ccccc1CCNC(=O)c1cccc(N2C(=O)C(C)(C)CS2(=O)=O)c1 15858600 YBQDKSGWPZJZNC-UHFFFAOYSA-N 416.499 2.370 0 40 HEAB biogenic C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCO4)c2)C[C@H](C)O1 16018667 DYKOWXITPJOMMK-KBPBESRZSA-N 418.471 2.466 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)nc1 16045024 NURDHBGMDJWLGW-UHFFFAOYSA-N 402.520 2.075 0 40 HEAB COc1ccc(-n2ncc(C(=O)[C@H]3CCN(C(=O)c4cnc(C)nc4C)C3)c2N)cc1 19552382 FWZCGXHCYQIQIO-HNNXBMFYSA-N 420.473 2.215 0 40 HEAB OCCN1CNC2=N[C@H](c3ccc(Cl)cc3F)n3c(nc4ccccc43)N2C1 20744364 LMFHLYHBTQPJJL-KRWDZBQOSA-N 400.845 2.364 0 40 HEAB CCOc1ccccc1N(CC(=O)NCCOc1ccc(C)cc1)S(C)(=O)=O 22332860 RTHRENXRPUVTJX-UHFFFAOYSA-N 406.504 2.355 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)cc1OC 22539340 DEJGNHNNFAEPOO-CHWSQXEVSA-N 410.467 2.387 0 40 HEAB CCN1CCCc2cc(CCNC(=O)C(=O)NCc3ccc4c(c3)OCO4)ccc21 22732698 CCKUGICYHKMFJC-UHFFFAOYSA-N 409.486 2.163 0 40 HEAB CSc1nc2nc(C)c(CCC(=O)Nc3ccc4c(c3)NC(=O)CO4)c(C)n2n1 22969264 UVRQKSFKNMJVJP-UHFFFAOYSA-N 412.475 2.365 0 40 HEAB COc1ccccc1N1CCN(C(=O)NC[C@@H](CC(C)C)N2CCOCC2)CC1 26304441 CZSRXSNVMSBBSM-LJQANCHMSA-N 404.555 2.274 0 40 HEAB O=C(NCCCN1CCOCC1)c1ccn(COc2ccc(Br)cc2)n1 27973059 IVZHROGVCNBSMH-UHFFFAOYSA-N 423.311 2.134 0 40 HEAB Cc1noc(C)c1COc1ccccc1C(=O)Nc1ccc(N2CCNC(=O)C2)nc1 31718256 JYLIUGGVYJNMOL-UHFFFAOYSA-N 421.457 2.454 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nnc3[nH]c4ccccc4n23)CC1 32911138 MKQYGUKBZIEALK-LBPRGKRZSA-N 401.492 2.493 0 40 HEAB O=C1COc2cc(NC(=O)NCc3cccnc3N3CCOCC3)c(Cl)cc2N1 44271160 DRZMEBLUKNIOAD-UHFFFAOYSA-N 417.853 2.224 0 40 HEAB CCN(CC)S(=O)(=O)NCc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1 48302851 YDOYUMNKDVAANX-UHFFFAOYSA-N 421.542 2.224 0 40 HEAB CCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(N3NC(=O)CCC3=O)cc2)cc1 58281821 UAJJGIWHBMNSGE-UHFFFAOYSA-N 423.425 2.233 0 40 HEAB COc1cc(NC(=O)COC(=O)c2csc(-c3nc[nH]n3)n2)c(OC)cc1Cl 69533646 CNLGKNVYWLVHFI-UHFFFAOYSA-N 423.838 2.394 0 40 HEAB Cc1nc(CN(C)C(=O)c2ccnn2C)nc2c1CCC(=O)N2Cc1ccc(F)cc1 72371022 VYIVUKBKDSWMBJ-UHFFFAOYSA-N 422.464 2.409 0 40 HEAB COc1ccc(-c2noc(CCN3CCCN(c4ncccn4)CC3)n2)cc1OC 72404996 KDRHOVJOUSCIGI-UHFFFAOYSA-N 410.478 2.299 0 40 HEAB COc1cc2cc(C(=O)N[C@H](C)C(=O)Nc3ccccn3)n(C)c2c(OC)c1OC 80355678 QGWJMYUGQSJXTC-GFCCVEGCSA-N 412.446 2.356 0 40 HEAB O=C(NCC1CC1)[C@]12CCCN(Cc3ccncc3)C[C@H]1CN(c1ncccn1)C2 96056151 UKBQYLVGYNLROK-REWPJTCUSA-N 406.534 2.116 0 40 HEAB CC(C)n1cnc2c1[C@H](C(=O)NCc1ccncc1)N(C(=O)c1cccnc1)CC2 96147266 AKEYQYADWHFGKM-HXUWFJFHSA-N 404.474 2.310 0 40 HEAB O=C(NCc1cccnc1)C1=NO[C@]2(CCCN(C(=O)Cc3ccc(F)cc3)C2)C1 96225096 LDSARFZZEWRFJZ-JOCHJYFZSA-N 410.449 2.217 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]21)Nc1ccccc1 101169576 BYKVUQXTJNWEML-JKSUJKDBSA-N 401.785 2.411 0 40 HEAB COc1ccccc1OCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 105039910 QLGLJFQDMOETBO-HNNXBMFYSA-N 424.544 2.353 0 40 HEAB COc1ccc(S(=O)(=O)NCc2c(OC)cccc2OC)cc1C(=O)NC(C)C 223881302 KYWWNYALCDTFQF-UHFFFAOYSA-N 422.503 2.329 0 40 HEAB COc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1C 225246542 MLIUUXSIMIJJAL-UHFFFAOYSA-N 420.487 2.285 0 40 HEAB Cc1ccc(N([C@@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)cc1C 225249501 ZVLGKYZFKHQHCM-FUHWJXTLSA-N 418.515 2.414 0 40 HEAB CC(C)(Cc1ccccc1)NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 225821730 FWBVGQFTCICQMY-UHFFFAOYSA-N 418.515 2.361 0 40 HEAB COC(=O)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)C1 226318360 AUPSSGXPJJDOFW-CYBMUJFWSA-N 404.444 2.022 0 40 HEAB COC(=O)Nc1ccc(S(=O)(=O)NCc2cc(-c3cccnc3)nn2C)cc1 253471974 HFTXOQSUKAMFKW-UHFFFAOYSA-N 401.448 2.139 0 40 HEAB CCOC(=O)c1ccc(N2C(=O)C[C@H](Sc3nnc(-c4ccncc4)[nH]3)C2=O)cc1 256055706 QEIXMTABWIGBFN-HNNXBMFYSA-N 423.454 2.468 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)cc1 408618335 FMIJSFZRPAAHHE-KRWDZBQOSA-N 417.531 2.101 0 40 HEAB COc1cc2c(cc1/C=C1\SC(=O)N(CC(=O)NCc3ccco3)C1=O)OCO2 409203439 XYSULUCQNSRKJG-SOFYXZRVSA-N 416.411 2.370 0 40 HEAB O=C(COC[C@H]1CN(C(=O)c2cc3ccccc3[nH]2)Cc2ccnn21)N1CCCC1 575405788 IZDWMIWAHBSNEN-GOSISDBHSA-N 407.474 2.201 0 40 HEAB CCn1c(O)nc2cc(C(=O)N[C@@H]3CCN(C)[C@H]3c3ccc(F)cc3)ccc2c1=O 1116378447 MUAWYNUIGVVNST-MJGOQNOKSA-N 410.449 2.436 0 40 HEAB O=C(NCc1cccnc1)C1=NO[C@@]2(CCCN(C(=O)c3cc(C4CC4)on3)C2)C1 2055835308 SGARWLFRWXLUMK-NRFANRHFSA-N 409.446 2.015 0 40 HEAB COc1cccc([C@@H]2CC(O)C[C@@H](c3cccc(OC)c3)C23C(=O)NC(=O)NC3=O)c1 1088730 RUDVMWLZLIKDKD-OALUTQOASA-N 424.453 2.078 0 40 HEAB CCCCOc1ccc(CC(=O)NCC(=O)OCN2C(=O)c3ccccc3C2=O)cc1 2322125 VNLGNTDTXROBJV-UHFFFAOYSA-N 424.453 2.321 0 40 HEAB CCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O 2368298 SJZISFXOOKBUHT-UHFFFAOYSA-N 412.877 2.326 0 40 HEAB CCN(CC)CCCNC(=O)COCC(=O)Nc1cccc(Br)c1 4681771 GTKVVMGORUEEKY-UHFFFAOYSA-N 400.317 2.252 0 40 HEAB CCOCCCNC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)CC1 4998890 KFMHTOWETYSGGD-LJQANCHMSA-N 415.534 2.129 0 40 HEAB CCN(C(=O)COC(=O)Cc1coc2cc3c(cc12)CCC3)[C@@H]1CCS(=O)(=O)C1 5958801 BREKQFHXTRBZTR-QGZVFWFLSA-N 419.499 2.043 0 40 HEAB Cn1c(=O)c2c(nc(Cl)n2Cc2ccc(Br)cc2F)n(C)c1=O 7416443 FJUHNUQDVRMTKY-UHFFFAOYSA-N 401.623 2.037 0 40 HEAB Cc1ccc(-c2nnc3n(Cc4ccccc4C)c4c(=O)n(C)c(=O)n(C)c4n23)cc1 10968638 ZAHKQVTVGCRIHO-UHFFFAOYSA-N 414.469 2.414 0 40 HEAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1c(C)cccc1C 11858271 PYTRGDDNAQTMHS-UHFFFAOYSA-N 408.501 2.479 0 40 HEAB Cc1cc(C)nc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n1 12374351 AFJVWAXEMBEXSR-UHFFFAOYSA-N 410.883 2.020 0 40 HEAB O=C(NC[C@H]1CCCO1)[C@H](C(=O)c1ccc(Br)cc1)n1ccccc1=O 12469281 FXJXOFBLDIFFGX-WBVHZDCISA-N 419.275 2.330 0 40 HEAB C[C@H](NC(=O)Cn1nc2n(c1=O)CCCCC2)c1nc2ccccc2n1C(F)F 12535883 AVPKKMAKMMNKGI-LBPRGKRZSA-N 404.421 2.393 0 40 HEAB CCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)Cc1ccccc1 13010611 JXRPBVKKWOUXGW-UHFFFAOYSA-N 417.531 2.168 0 40 HEAB COc1cc(C(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)cc(Cl)c1OC 13099922 MULNUVJNZQRDLL-IBGZPJMESA-N 403.822 2.469 0 40 HEAB COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(C)cc3)CC1)NS2(=O)=O 19135191 XCUKUAHWGQTYTJ-UHFFFAOYSA-N 401.488 2.340 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2OC)N2CCCN32)c(OC)c1 19169251 YDDREUOVQZNTFY-NJYVYQBISA-N 423.469 2.248 0 40 HEAB Cc1cc(C)n(C)c(=O)c1C(=O)N1CCC[C@H]1C(=O)c1cnn(-c2ccccc2)c1N 19572160 HLFJYTUGYBPYPS-SFHVURJKSA-N 419.485 2.258 0 40 HEAB COc1cc(OC)c(OC)cc1CN1CCc2nc(-c3ccccn3)[nH]c(=O)c2C1 19594998 PIROSDMSZJZDDR-UHFFFAOYSA-N 408.458 2.416 0 40 HEAB CC[C@@H](Oc1cccc(OC)c1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 20451094 MCJYTMPDPBOUTG-HXUWFJFHSA-N 418.515 2.386 0 40 HEAB COc1ccccc1CNC(=O)CCc1csc(NC(=O)c2ccc[nH]c2=O)n1 21689777 DUGFCSAWMRWAED-UHFFFAOYSA-N 412.471 2.341 0 40 HEAB Cc1nn(C)c(C)c1CCC(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1 22228489 NETUBMRCWXSPTI-UHFFFAOYSA-N 414.535 2.425 0 40 HEAB Cc1cccc(C)c1NC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCN(C)CC1 22796124 WNYBUMOVALHFQG-FQEVSTJZSA-N 412.509 2.486 0 40 HEAB COc1ccc(C(=O)COC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1F 23653734 PSEVXNJBQFXZPN-UHFFFAOYSA-N 406.410 2.061 0 40 HEAB NS(=O)(=O)Cc1ccc(NS(=O)(=O)c2ccccc2Br)cc1 24830186 WCNORZVXJNNTHC-UHFFFAOYSA-N 405.295 2.038 0 40 HEAB CC(C)c1c(C(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1-c1ccc(F)cc1 24876620 OPIKNSQSVMMFIH-UHFFFAOYSA-N 408.499 2.289 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1 26777400 CGCBGLMRDGMBCA-UHFFFAOYSA-N 417.487 2.081 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2CN2CCCC2=O)c1 26832745 ULMDUTXHRHNQSZ-UHFFFAOYSA-N 402.472 2.074 0 40 HEAB COC(=O)c1ccc(C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCOCC2)s1 29901173 PWKOOVXJCPJZDE-INIZCTEOSA-N 404.488 2.347 0 40 HEAB CNS(=O)(=O)c1cccc(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)c1 32832385 FVBGEEMQNZRMTN-UHFFFAOYSA-N 415.515 2.394 0 40 HEAB COc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1OC 38834984 IDWLDYNNMXPKHB-GOSISDBHSA-N 406.460 2.178 0 40 HEAB C[C@@H]1CN(S(=O)(=O)CCNC(=O)c2cc3cc(Cl)ccc3o2)C[C@@H](C)O1 48248576 UYPOSDDWHMWTFY-VXGBXAGGSA-N 400.884 2.255 0 40 HEAB Cc1cc(F)ccc1NC(=O)Cn1cc(S(=O)(=O)N2CCCCCC2)ccc1=O 49410527 RVVYNYPULQCGTG-UHFFFAOYSA-N 421.494 2.499 0 40 HEAB O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C(=O)NC1CCCCCC1 56997945 BMSHCROFEDSHQI-UHFFFAOYSA-N 406.958 2.417 0 40 HEAB CCCc1nnc2c(=O)n(CC(=O)NCc3ccccc3OC)c3ccccc3n12 57522740 AJWONMJCWIRBCG-UHFFFAOYSA-N 405.458 2.322 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc(N3CCCC3)nn2)c1C 58218121 LHVPHOPRBKMTPQ-CYBMUJFWSA-N 400.435 2.237 0 40 HEAB COC(=O)c1ccc(Cl)c(S(=O)(=O)N[C@@H](Cn2cncn2)c2ccccc2)c1 58279499 LFAXXGXUFDBUKC-INIZCTEOSA-N 420.878 2.438 0 40 HEAB C[C@@H]1CC[C@@H](C)N1[C@@H]1CCCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)C1 60061789 QHPKIRUCLYGSKW-BZUAXINKSA-N 400.566 2.116 0 40 HEAB COc1cc([C@H]2CC(O)=Nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc(OC)c1O 71282100 XLOGHNQLWXJKTD-QWHCGFSZSA-N 421.475 2.398 0 40 HEAB Cc1csc(NC(=O)[C@@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2N3)n1 72326838 IBNLISQUKLPMFS-ZUOKHONESA-N 413.503 2.343 0 40 HEAB Cn1c(=O)c2ccc([C@H]3CCCCN3C(=O)CCOc3ccccc3)nc2n(C)c1=O 72377319 DQDSNALCWJZUBP-LJQANCHMSA-N 422.485 2.155 0 40 HEAB O=C1N(Cc2ccc(F)cc2)C[C@H]2CN(S(=O)(=O)Cc3ccccc3)CCN12 77266253 VEOGIKQVLVSYSD-IBGZPJMESA-N 403.479 2.278 0 40 HEAB biogenic,in-vitro CCOC(=O)CNC(=O)C1CCN(C(=O)c2oc3c(OC)cccc3c2C)CC1 84793495 BJVANOXUSZIQEU-UHFFFAOYSA-N 402.447 2.281 0 40 HEAB CCOc1ccc(C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)Nc2nccs2)cc1 95456299 UYMSNHPTXFTLCD-MRXNPFEDSA-N 418.519 2.441 0 40 HEAB COc1ccc(CCNC(=O)Nc2ccc(CN3CCOCC3)cn2)cc1OC 96013155 CNBLXOPYPMJTLN-UHFFFAOYSA-N 400.479 2.295 0 40 HEAB O=C(NCc1ccncc1)C1=NO[C@]2(CCCN(C(=O)NCc3ccccc3)C2)C1 96225325 QPRDRLRETNYMNZ-JOCHJYFZSA-N 407.474 2.219 0 40 HEAB COc1cc(CNC(=O)c2cccc(CN3CCOCC3)c2)cc(OC)c1OC 110669819 MCWMUGTXBVLRST-UHFFFAOYSA-N 400.475 2.475 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)NCCCN(C)c2ccccc2)Oc2ccccc21 218796763 LYVVROIAYBFROO-FQEVSTJZSA-N 417.531 2.246 0 40 HEAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccc(OC)c(OC)c3)no2)cc1F 223601348 QBAGFQQSCYMXSU-UHFFFAOYSA-N 423.422 2.380 0 40 HEAB Cc1ccc(C)c(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1 224022499 QBTFZGMGFKGREL-LJQANCHMSA-N 404.488 2.026 0 40 HEAB Cc1ccc(OC[C@@H](C)NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)cc1 224105868 YXSWDYNVBWPPPW-MRXNPFEDSA-N 406.504 2.353 0 40 HEAB CCN1CCC[C@@H]1CNC(=O)[C@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2cccnc2N1 253596226 ORHZLBSCYCIDCT-HBKNYZLJSA-N 411.550 2.360 0 40 HEAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccccc3O)c2=O)=N[C@@H]1c1ccco1 408731567 LVBJKYQMSZAOBK-MUMAZLPKSA-N 410.451 2.206 0 40 HEAB COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C1CCC(Cn2cnnn2)CC1 583652723 WSHZHCSWFTULAL-NSKBAKJYSA-N 418.586 2.219 0 40 HEAB biogenic O=C(Cc1ccc(Cl)cc1)N1C[C@@H](O)[C@](O)(CNCc2ccccc2Cl)C1 585290814 FXZPMQKHXPHCJD-QUCCMNQESA-N 409.313 2.260 0 40 HEAB O=C(CC1(N2Cc3ccccc3C2=O)CCCCC1)NC[C@@H]1CCS(=O)(=O)C1 1548348673 QHHODBVPGJEAPK-INIZCTEOSA-N 404.532 2.286 0 40 HEAB CC(C)(CO)ONC(=O)c1cc(-c2cccnc2)nc2c1cnn2Cc1cccnc1 1556661548 VRXPMIGLOKRCMJ-UHFFFAOYSA-N 418.457 2.369 0 40 HEAB Cc1cc(C)c2[nH]c(CCC(=O)N(C)C[C@]3(O)CCCN(c4cnccn4)C3)nc2c1 2037880223 UQVJHUCNMDSDID-HSZRJFAPSA-N 422.533 2.392 0 40 HEAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)C1=O 3596007 BMACPBFBRMWJOA-JOCHJYFZSA-N 406.442 2.219 0 40 HEAB COc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccccc4F)c3n2)c1OC 4518718 UEWODRQVMKCGCD-UHFFFAOYSA-N 409.377 2.031 0 40 HEAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@H](CCc2ccccc2)C1=O 7158777 XEFBWYKMZGWDSG-QGZVFWFLSA-N 420.469 2.304 0 40 HEAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(C3CCCCC3)C2)cc1 7940229 SXOBFVWYYOACAV-HNNXBMFYSA-N 401.463 2.308 0 40 HEAB CC(C)N1C(=O)C(=O)N(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)C1=O 8312976 VYWJWKLUXXLLCL-QGZVFWFLSA-N 407.426 2.353 0 40 HEAB O=C(NCCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1ccco1 8327367 VXHQXJMJTRVNBY-UHFFFAOYSA-N 413.430 2.006 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NC[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)c1 9037032 QGFLDIKCXDZILY-HNNXBMFYSA-N 404.488 2.344 0 40 HEAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3sccc3C(N)=O)C2=O)cc1 9051736 NTCAIQOFSMYPLW-HXUWFJFHSA-N 414.487 2.376 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cccs3)CC2)c(C)c1 9982662 BYACYCWRAYHZJR-UHFFFAOYSA-N 422.528 2.055 0 40 HEAB COc1cc(Cl)c(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1OC 10588824 DFKOMAZOARCPHU-UHFFFAOYSA-N 423.878 2.425 0 40 HEAB O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F 12031465 XIIZGEPQQQLPTI-CQSZACIVSA-N 415.439 2.178 0 40 HEAB CCc1cc(O)n2nc([C@H]3CCCN(C(=O)c4ccc(C(N)=O)cc4F)C3)cc2n1 12134640 JVNCVGDXYROUQA-ZDUSSCGKSA-N 411.437 2.255 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ccco4)nn3)CC2)cc1F 12443524 BPIFOCKSXZPQSL-UHFFFAOYSA-N 418.450 2.395 0 40 HEAB COC(=O)c1ccc(NC(=O)Cn2cc(OCc3ccccc3)c(=O)cc2CO)cc1 12511413 FINYTJVFNDZEPT-UHFFFAOYSA-N 422.437 2.345 0 40 HEAB O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(c2cnccn2)CC1 12947713 FAWVIXGBMJBKGE-UHFFFAOYSA-N 417.716 2.403 0 40 HEAB Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)N(C)C[C@H]1COc2ccccc2O1 12997688 CTQXETYBOQQQHI-INIZCTEOSA-N 416.499 2.348 0 40 HEAB CCC(CC)[C@@H](CNC(=O)CN1C(=O)CCOc2ccccc21)N1CCOCC1 12997809 OMOSOCMDLDGFDY-LJQANCHMSA-N 403.523 2.055 0 40 HEAB COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)c2cccc(NC(C)=O)c2)cc1 13040639 CEHDVNJGSZTPDT-CYBMUJFWSA-N 405.476 2.211 0 40 HEAB O=C(O)[C@@H]1CCCN1C(=O)c1cccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1 13577018 KGKXIHFHWCCXBH-OALUTQOASA-N 419.437 2.269 0 40 HEAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCCCOC(C)C)cc1Cl 16692516 ONZQSBGRFXELPA-UHFFFAOYSA-N 406.932 2.291 0 40 HEAB C[C@H]1Cc2cc(C(=O)N(C)Cc3ccc4c(c3)OCO4)ccc2N1S(C)(=O)=O 18156506 XFCPDOKCWGUVKG-ZDUSSCGKSA-N 402.472 2.398 0 40 HEAB C[C@@H](C(=O)N1CCC(c2nc(O)cc(-c3nccs3)n2)CC1)N1CCCC1=O 19078035 GVWINXMPUBVORF-LBPRGKRZSA-N 401.492 2.023 0 40 HEAB Cc1nc([C@H]2CCCCN2C(=O)c2scnc2C)ncc1C(=O)N1CCOCC1 19751909 PLTZZGXPLCCXMX-MRXNPFEDSA-N 415.519 2.390 0 40 HEAB COc1cccc(N2C[C@H](C(=O)N3CCN(C(=O)C4CCCCC4)CC3)CC2=O)c1 20718457 AUWDSFOAAIRVEM-GOSISDBHSA-N 413.518 2.299 0 40 HEAB CC(=O)N1CCN(C(=O)Cc2cc(O)nc(SCc3cccc(Cl)c3)n2)CC1 23138265 TXWIDFKTPDFFEQ-UHFFFAOYSA-N 420.922 2.361 0 40 HEAB CC(=O)N1C[C@H](C(=O)OCCCCN2C(=O)c3ccccc3C2=O)Oc2ccccc21 25074974 QDLORLDBFPSUQA-HXUWFJFHSA-N 422.437 2.420 0 40 HEAB O=C(NC[C@H]1CCCO1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 26113060 AHXFJWZMNAGWAQ-YLJYHZDGSA-N 416.499 2.079 0 40 HEAB COC(=O)c1ccc(C)c(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 28195567 KQUKRNWUSOPJNW-UHFFFAOYSA-N 415.471 2.380 0 40 HEAB O=c1[nH]cc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)c(=O)[nH]1 32553864 FXQBTUDCZMUKEC-UHFFFAOYSA-N 400.441 2.141 0 40 HEAB COC(=O)[C@H](C)NC(=O)c1sc2ncn(Cc3cccc(F)c3)c(=O)c2c1C 36366652 NGCOOLYLGDRGAL-NSHDSACASA-N 403.435 2.245 0 40 HEAB CN(C)C(=O)CN1CCN(C(=O)c2cc(-c3ccccn3)nc3ccccc23)CC1 36391087 LVNKGEKEHAANEJ-UHFFFAOYSA-N 403.486 2.143 0 40 HEAB CC(C)N1C[C@@H](C(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)CC1=O 40122053 CKSZEDCWZARINX-HNNXBMFYSA-N 411.424 2.247 0 40 HEAB CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(CC(C)C)c(=O)c3ccccc32)cc1 40478626 RBZDKSBAVDMECH-UHFFFAOYSA-N 408.458 2.416 0 40 HEAB CCOc1cccc(CNC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)c1 44843241 LKRROLCREUUQNJ-UHFFFAOYSA-N 406.504 2.485 0 40 HEAB O=C(Cn1cnc2nc(N3CCCCC3)sc2c1=O)Nc1ccc2c(c1)OCO2 45970166 JKGWUVPXVVITTC-UHFFFAOYSA-N 413.459 2.211 0 40 HEAB CCOC(=O)[C@@H]1CCCN(S(=O)(=O)NCc2ccnc(Oc3ccccc3)c2)C1 58004742 URSXVKOJLGKOJQ-QGZVFWFLSA-N 419.503 2.483 0 40 HEAB CCc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cc(F)ccc4F)[C@H]3C2=O)cc1 67240419 ZAGFGZFJBZAPOY-ZWKOTPCHSA-N 413.384 2.459 0 40 HEAB Cc1cc(C(=O)NCC2CCN(CCO)CC2)ccc1I 84090282 GFAONQQRAXKYOP-UHFFFAOYSA-N 402.276 2.034 0 40 HEAB CCOc1cccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(OC)cc3)n2)c1 95945245 XZWIXIMSGHOWQM-UHFFFAOYSA-N 417.443 2.329 0 40 HEAB COCc1cc(=O)c(O)c([C@H](CC(=O)OC)c2cc(OC)c(OC)cc2OC)o1 96115135 YNXUXOFJRJSYBD-CYBMUJFWSA-N 408.403 2.213 0 40 HEAB biogenic O=C(CCc1nnc2ccc(Cl)nn12)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 96231574 AIRTWNYKFXJMPF-AWEZNQCLSA-N 412.837 2.004 0 40 HEAB COc1ccc(CC(=O)N2CC[C@@]3(C2)CN(c2cccc(F)c2)C(=O)CN3C)cc1 96237951 UWBJVIKCALXNFK-HSZRJFAPSA-N 411.477 2.327 0 40 HEAB CCc1ccc(S(=O)(=O)N2CCCn3cnc(CN4CCCC4=O)c3C2)cc1 96259389 KPZGZXRCONUWDZ-UHFFFAOYSA-N 402.520 2.163 0 40 HEAB CCN1[C@H]2CCN(C(=O)c3ccncc3)CC[C@@H]2Oc2ccccc2S1(=O)=O 96263884 AFWQXKUVQXIJEU-IRXDYDNUSA-N 401.488 2.158 0 40 HEAB Cc1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)ccc1OCC(=O)N(C)C 223246666 ZKXOUGTYOSOCIJ-UHFFFAOYSA-N 406.460 2.034 0 40 HEAB Cc1nccn1-c1ccccc1CNC(=O)CN(Cc1ccccc1)S(C)(=O)=O 223371142 AULHCATUZZCSNT-UHFFFAOYSA-N 412.515 2.259 0 40 HEAB O=C(COc1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224274396 UTTSXVULKSRIRJ-UHFFFAOYSA-N 404.488 2.045 0 40 HEAB COc1cccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)c1 225028677 ITUJPZCGUAURMV-UHFFFAOYSA-N 421.500 2.013 0 40 HEAB COc1ccccc1OC[C@@H](C)NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O 225597628 GBBLAFSMMVDOLP-OAHLLOKOSA-N 424.494 2.180 0 40 HEAB COCCCNC(=S)Nc1nc(OC)cc(N2CCN(c3ccccc3)CC2)n1 225900110 CQOFVIKXLWBOJB-UHFFFAOYSA-N 416.551 2.135 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccccc2C(=O)OC)cc1C 408610417 UENXQYYYTZVEHD-CQSZACIVSA-N 420.487 2.486 0 40 HEAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1[C@H]2C(=O)O[C@H]3C[C@H]1C[C@@H]32 408650423 FOJVZYWXZSCIRX-MIXZUZKTSA-N 408.248 2.437 0 40 HEAB CCOC(=O)c1ccc(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)cc1 408703675 WPHBIBGAGVRWDT-UHFFFAOYSA-N 420.487 2.272 0 40 HEAB COCCN(C)c1cnn([C@H]2CCCN(C(=O)[C@@H](C)c3cccs3)C2)c(=O)c1 583621453 MTWXMLUTXUMGFN-HOTGVXAUSA-N 404.536 2.355 0 40 HEAB O=C(Cc1ccccc1)N1CC[C@H](O)[C@@](O)(CNCc2cccc(C(F)(F)F)c2)C1 585284984 MUCHMMQEYYFNAG-PZJWPPBQSA-N 422.447 2.362 0 40 HEAB CCOC(=O)CNC(=O)CSc1nnc(-c2ccco2)n1-c1ccc(OC)cc1 2444432 MCOOLZPYKGTOSE-UHFFFAOYSA-N 416.459 2.307 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O 4787837 SFRAEZLHOBHJDY-WHEQGISXSA-N 407.426 2.160 0 40 HEAB Cc1c(NC(=O)C[C@@H](NCCc2ccccc2)C(=O)O)c(=O)n(-c2ccccc2)n1C 5258949 QEEFYPMJWLCMKD-LJQANCHMSA-N 422.485 2.099 0 40 HEAB COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)c5ccco5)CO[C@H]34)n2)cc1 5433746 XSRDOCLHOPUDRL-RAUXBKROSA-N 422.441 2.122 0 40 HEAB biogenic,in-vitro CC1(C)Cc2cccc(OCC(=O)OCC(=O)NCc3ccc4c(c3)OCO4)c2O1 6378235 AZNBJBDWRPVYGO-UHFFFAOYSA-N 413.426 2.367 0 40 HEAB CC(C)OCCCNc1nc2c(c(=O)n(Cc3ccccc3Cl)c(=O)n2C)n1C 6389059 KYWQVUBBELXEQT-UHFFFAOYSA-N 419.913 2.362 0 40 HEAB CCOc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(OC)c(OC)c2)cc1 6652736 QPFQSTDNOOFVNA-UHFFFAOYSA-N 422.503 2.087 0 40 HEAB Cc1ccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCC(C)CC3)s2)cc1 6817803 XUBHMWVIPQWGFI-UHFFFAOYSA-N 410.521 2.285 0 40 HEAB CCn1c(CN2CCCC[C@@H]2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 6908098 VZPYKDJDRPSVBJ-INIZCTEOSA-N 406.552 2.452 0 40 HEAB Cc1cccc(C)c1OC[C@@H](O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O 7206535 PFMKDTQLZDVLKB-KSFYIVLOSA-N 412.442 2.239 0 40 HEAB C[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 7538395 FMQYAJGAZCNKLA-CZUORRHYSA-N 420.560 2.271 0 40 HEAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)c1ccc(N2CCCC2=O)cc1 7641941 AVPZEGQTUZQQGA-QHCPKHFHSA-N 403.438 2.390 0 40 HEAB CN(CC(=O)N[C@@H]1CCN(Cc2ccccc2)C1)S(=O)(=O)c1ccc(Cl)cc1 7987302 JQAPMVSNCFBCJG-GOSISDBHSA-N 421.950 2.351 0 40 HEAB CCCNC(=O)[C@@H]1CN(C(=O)CN2C(=O)CCOc3ccccc32)c2ccccc2O1 8301284 PIKDIUACLQGZOA-FQEVSTJZSA-N 423.469 2.123 0 40 HEAB O=C(CSc1nnnn1Cc1cccs1)N1CCN(c2ccc(F)cc2)CC1 9547151 UHKGKKLLLCXPPB-UHFFFAOYSA-N 418.523 2.363 0 40 HEAB Cc1nc(NC(=O)CN2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2O3)sc1C 12085683 HGVFYGASFAULCQ-FQEVSTJZSA-N 414.487 2.230 0 40 HEAB COC(=O)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)s1 13005478 JEKURZGKQBVSOP-UHFFFAOYSA-N 408.501 2.118 0 40 HEAB CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccccc1O 13956338 CBBKICJFZMVQQB-UHFFFAOYSA-N 401.448 2.257 0 40 HEAB CC1(C)OC(=O)C[C@@H]1C(=O)N1CCC[C@H]([C@@H]2C[C@H](C(F)(F)F)n3ncnc3N2)C1 19460434 JZKNDBTVAFAERV-QNWHQSFQSA-N 415.416 2.146 0 40 HEAB COc1ccc([C@H]2c3nc[nH]c3CCN2C(=O)c2ccnc(N3CCOCC3)c2)cc1 19554006 FERUYCBQQDPTPP-QFIPXVFZSA-N 419.485 2.438 0 40 HEAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCOCC3)cc2c1 19563392 XFRZBIIHKKKXPX-HXUWFJFHSA-N 424.505 2.450 0 40 HEAB CN(C)S(=O)(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)cc1 19851972 ZTKBMBCTMJRAEU-UHFFFAOYSA-N 416.908 2.003 0 40 HEAB CC(=O)Nc1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1 20042998 HDARYQJKZTTXRQ-UHFFFAOYSA-N 417.487 2.059 0 40 HEAB COc1ccc(C)cc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 20237198 HYIRPIDWHBEKBK-UHFFFAOYSA-N 408.476 2.426 0 40 HEAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(O)[nH]c(=O)n(-c2ccccc2C)c1=O 20610828 APARDVFKBJSVAF-HXUWFJFHSA-N 418.453 2.265 0 40 HEAB biogenic Cc1nn(CCC(=O)N2CCN(Cc3cnn(C)c3C)CC2)c(C)c1Br 22469033 ZSKITDSHIJSAGK-UHFFFAOYSA-N 423.359 2.039 0 40 HEAB O=C(CSCCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccc2)CC1 24065217 HJDXIZVERYBWKR-UHFFFAOYSA-N 409.511 2.365 0 40 HEAB COc1ccc(N2C[C@H](C(=O)NCC(C)(C)N3C[C@H](C)O[C@@H](C)C3)CC2=O)cc1 30567057 YDMXUYDTJZQDRY-YESZJQIVSA-N 403.523 2.052 0 40 HEAB O=C([C@@H]1COc2ccccc2O1)N(Cc1cccc(F)c1)[C@@H]1CCS(=O)(=O)C1 32594209 VXDWYMLBYQJWFR-APWZRJJASA-N 405.447 2.181 0 40 HEAB CC(C)C[C@@H](C(=O)NCCc1nnc2n1CCCCC2)N1C(=O)c2ccccc2C1=O 32872044 IJYKVQVTCQWABG-SFHVURJKSA-N 423.517 2.374 0 40 HEAB C[C@@H](NC(=O)COC(=O)Cc1nc2ncccn2n1)c1ccc(Cl)cc1Cl 32928589 GYSKNHBHTPGNGZ-SNVBAGLBSA-N 408.245 2.394 0 40 HEAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N2CCN(c3ccccc3)CC2)cc1C 35311262 OJXZRKUOIHQTEU-LJAQVGFWSA-N 413.543 2.339 0 40 HEAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN([C@H](C)C(=O)NC3CC3)CC2)c(C)c1C 35770668 YDNPOJOICKDEGN-GOSISDBHSA-N 407.580 2.202 0 40 HEAB COc1cccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[nH]c(=O)c32)c1 40388831 VOTLBBVNVMPCJL-DOMZBBRYSA-N 411.462 2.079 0 40 HEAB Cc1cccc(N(C)C(=O)Cn2cnc3c(c(Br)nn3C)c2=O)c1C 58291801 MXFMHTCUZGAAFM-UHFFFAOYSA-N 404.268 2.172 0 40 HEAB COC(=O)c1ccc(OC[C@H](O)Cn2cc(C)n(-c3ccc(C(C)=O)cc3)c2=O)cc1 60379102 JMSXTAUYZHGMAO-HXUWFJFHSA-N 424.453 2.377 0 40 HEAB O=C(CN1CCc2nc(NC(=O)c3cccs3)sc2C1)NC[C@@H]1CCCO1 70638651 BVHFUVGEHRESHM-LBPRGKRZSA-N 406.533 2.110 0 40 HEAB C[C@H](C(=O)NCc1cccs1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2 72326826 RZCDDEARXHZCNH-SPLOXXLWSA-N 412.515 2.317 0 40 HEAB C[C@H]1CN(C)CC[C@@H]1N(C)C(=O)CN(C)C(=O)c1ccc(Br)s1 78870157 ZQNMPBDFERNXIM-RYUDHWBXSA-N 402.358 2.381 0 40 HEAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)[C@@H](C)C[S@@](C)=O)c1 96012194 YAALHNAHCFSVLY-PWFNWSNSSA-N 424.544 2.335 0 40 HEAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)Nc1n[nH]c(Cc2ccc(F)cc2)n1 96115450 ZTZXMSCMURKUFN-ZQIUZPCESA-N 418.498 2.199 0 40 HEAB biogenic COc1ccc(OC)c([C@H](C)NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)c1 223240678 LSDHUSKTRGTPQA-ZDUSSCGKSA-N 410.467 2.486 0 40 HEAB C[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1ccccc1)S(C)(=O)=O 225030197 BEIPOGWXHDQYRM-LBPRGKRZSA-N 405.501 2.393 0 40 HEAB NC(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCCn2cncn2)C1 257312952 UQJWOUDGFLRNRQ-HXUWFJFHSA-N 419.913 2.275 0 40 HEAB Cc1cc(-c2cccc(C(=O)O)c2)nc([C@H]2CCCCN2S(=O)(=O)N(C)C)n1 257322043 WEIWKAMKBIXFHF-QGZVFWFLSA-N 404.492 2.484 0 40 HEAB Cc1ccc(OCC(=O)N2CCC3(CC2)CO[C@H](CN2CCC[C@@H](O)C2)C3)cc1 585104835 UCSCGMGEPVRNBP-CTNGQTDRSA-N 402.535 2.228 0 40 HEAB Cn1ccc(CC(=O)N2CCO[C@@H](c3ncn4cc(-c5cccnc5)ccc34)C2)n1 585113139 KDSZXVCOKBVZBM-HXUWFJFHSA-N 402.458 2.272 0 40 HEAB O=C(Nc1nc([C@H]2CCCN2CC(=O)N2CCOCC2)cs1)c1ccccc1 585268802 UOVHRJGPXPQSCJ-QGZVFWFLSA-N 400.504 2.391 0 40 HEAB CC(C)OCc1ccc(C(=O)N2C[C@@H]3CN(c4ncnc5c4ncn5C)C[C@H]3C2)o1 1888914239 GRWGWOZNRWAOGP-GJZGRUSLSA-N 410.478 2.090 0 40 HEAB Cc1ccc(-c2nnn(CC(=O)Nc3ccc(C)c(Cl)c3)n2)c(-n2cnnn2)c1 1361516 NFAFGZFIVOSZFT-UHFFFAOYSA-N 409.841 2.225 0 40 HEAB COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)sc(=O)c2c1OC 1796997 GHXLBNFVXSCRIX-UHFFFAOYSA-N 420.468 2.178 0 40 HEAB O=C(COC(=O)c1ccc(-n2cnnn2)cc1)NCc1ccc(Cl)cc1Cl 3451019 QBXZFFIBQUKAHQ-UHFFFAOYSA-N 406.229 2.442 0 40 HEAB COc1ccc(CNC(=O)CN2C(=O)N[C@@](C)(c3ccc(C)cc3)C2=O)cc1OC 3461058 SCQSUIRYUNKODL-QFIPXVFZSA-N 411.458 2.096 0 40 HEAB CCOC(=O)[C@@H]1[C@@H](c2ccc(OCC)c(OC)c2)NC(=S)N[C@@]1(O)C(F)(F)F 6148032 RANYCJPDYHBYIW-ZENOOKHLSA-N 422.425 2.043 0 40 HEAB COc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1OC 7213771 RBPKETNGAJGRRF-GOSISDBHSA-N 413.449 2.297 0 40 HEAB O=C(NCc1nnc2ccccn12)c1cccc(S(=O)(=O)N2CCCCCC2)c1 8275432 XHSQWXMORKEYQG-UHFFFAOYSA-N 413.503 2.224 0 40 HEAB COc1ccc(OC)c(CNS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)c1 8600771 XAKGBPWIGJGODY-UHFFFAOYSA-N 404.488 2.481 0 40 HEAB CC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 9198497 OSHBPDIIEZTSJQ-XWIAVFTESA-N 412.442 2.101 0 40 HEAB COc1ccc(N([C@@H](C)C(=O)NCCCN2CCCCCC2)S(C)(=O)=O)cc1 10111179 HSUXRENZOOUNTJ-KRWDZBQOSA-N 411.568 2.232 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2cccc(F)c2)n2nnnc2N1 10232174 PWFLANKHDLWSDG-MRXNPFEDSA-N 424.348 2.045 0 40 HEAB O=S(=O)(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccc2c(c1)OCCO2 11906558 JVZKOJJYMXVGED-UHFFFAOYSA-N 424.500 2.189 0 40 HEAB Cc1cc(=O)[nH]c(-n2nc(C3CC3)cc2NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)n1 12123664 HJMDKHQDLFIEAN-OAHLLOKOSA-N 418.457 2.133 0 40 HEAB O=c1[nH]c2ccc(S(=O)(=O)NC[C@H](c3ccc(F)cc3)N3CCCC3)cc2[nH]1 12239297 VJFJNIULIKVWJP-GOSISDBHSA-N 404.467 2.111 0 40 HEAB Cc1ccc(N[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N(C)C 12512695 ZFAYMKJRQHDWPS-AWEZNQCLSA-N 419.503 2.091 0 40 HEAB C[C@H]1Cc2cc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)ccc2N1S(C)(=O)=O 13004376 HRIACEUYYLMSLI-ZDUSSCGKSA-N 419.478 2.247 0 40 HEAB Cc1cc(OCC(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)ccc1Cl 13042218 QQWVFEHWLHOTAM-GDBMZVCRSA-N 401.912 2.222 0 40 HEAB CCOC(=O)c1sc(NC(=O)CSc2ccc(NC(=O)C3CC3)nn2)nc1C 13702000 GGDSQKHQMUJCRK-UHFFFAOYSA-N 421.504 2.498 0 40 HEAB CCOc1ccccc1-c1noc(COC(=O)CN2C(=O)c3ccccc3C2=O)n1 14080328 XDUAQHHNRICELW-UHFFFAOYSA-N 407.382 2.475 0 40 HEAB COc1ccc(CN(C(=O)c2ccc(-n3cnnn3)cc2)C2CCN(C)CC2)cc1 19655005 QUBDBLWRBMPUMA-UHFFFAOYSA-N 406.490 2.408 0 40 HEAB Cc1nnc2ccc(N3CCC(C(=O)N4CCN(c5ccc(F)cc5)CC4)CC3)nn12 20725532 JIIOBFIORQEHRU-UHFFFAOYSA-N 423.496 2.137 0 40 HEAB CCOC(=O)c1ccc(NC(=O)c2ccc(-n3ncc(C(=O)OCC)c3N)nc2)cc1 21774991 ITVVVJVZBTVIDN-UHFFFAOYSA-N 423.429 2.455 0 40 HEAB CC1CCN(C(=O)[C@H](C)OC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)CC1 22501147 KAKBTODBQTZRTR-JTQLQIEISA-N 423.318 2.445 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)N2CCN(C)CC2)cc1 22579337 JCJDOPVLSHJNSV-FQEVSTJZSA-N 407.511 2.101 0 40 HEAB COc1ccc(NC(=O)C(=O)NCCN2CCO[C@H](c3ccccc3)C2)cc1Cl 23127798 XIBHFBIMBIMHBL-IBGZPJMESA-N 417.893 2.477 0 40 HEAB COC(=O)Cc1ccc(OS(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc1 23148436 FJXFPLQJPUNTPK-UHFFFAOYSA-N 418.876 2.227 0 40 HEAB O=C(NCc1ccccn1)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1 24358709 RPVTVDBLMRHVKP-HNNXBMFYSA-N 409.895 2.122 0 40 HEAB CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N1CCCCCC1 26120445 BJTWPZWHNQSNCB-UHFFFAOYSA-N 411.593 2.361 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCCCC1 35268036 VSVSFZUKMBUTOH-UHFFFAOYSA-N 401.532 2.159 0 40 HEAB O=C(CN1CCOCC1)N1CCN(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)CC1 40103592 DFCPXWKOGSLFKL-UHFFFAOYSA-N 420.513 2.266 0 40 HEAB Cc1cccc(OCCNC(=O)c2ccc3c(c2)S(=O)(=O)N(C2CC2)C3=O)c1 40153167 PBKVMAWPXJPCEP-UHFFFAOYSA-N 400.456 2.111 0 40 HEAB O=c1c2c(-c3cccc(Cl)c3)n3ncnc3nc2ccn1CCN1CCOCC1 40397983 OAMSTTHRQCVPIJ-UHFFFAOYSA-N 410.865 2.092 0 40 HEAB CCOC(=O)[C@H]1CCCN(c2ncc(C(=O)Nc3ccc(OCC)cc3)c(N)n2)C1 67336493 UUANSBOBHFGJDP-AWEZNQCLSA-N 413.478 2.489 0 40 HEAB CCC[C@H](NS(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1)c1nnc2ccccn12 79048701 IPYSPHDEEVEILV-HNNXBMFYSA-N 416.507 2.113 0 40 HEAB C[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1)c1ccccc1 95482176 GXGGFWXTVBACLF-QGZVFWFLSA-N 401.532 2.255 0 40 HEAB CCS(=O)(=O)C[C@@H](C)N(C)Cc1csc(-c2ccc(S(C)(=O)=O)cc2)n1 95959084 AJVWYJGCSXYXGY-CYBMUJFWSA-N 416.590 2.469 0 40 HEAB CCOC(=O)c1ccc(C)c(NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)c1 223105919 CFFBAVXIEWWUHA-UHFFFAOYSA-N 412.493 2.419 0 40 HEAB COc1ccc(OCCNC(=O)[C@@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)cc1 224006272 YMWQBTXKGAAOAO-CQSZACIVSA-N 410.467 2.184 0 40 HEAB CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCOC)cc2)cc1 408601080 FBYCWOIRYJGVKQ-UHFFFAOYSA-N 408.476 2.028 0 40 HEAB CN(C)c1ccc(CC(=O)N2CCC3(CC2)CO[C@H](CN2CCC[C@H]2CO)C3)cc1 585103062 BVRTUHCBJUQJPG-VXKWHMMOSA-N 415.578 2.150 0 40 HEAB CC(=O)OC[C@]1(CC(=O)N2CCCC2)CCCN1C(=O)CCn1ccnc1C(C)C 643586854 GDVCTQLOKKBXRA-JOCHJYFZSA-N 418.538 2.333 0 40 HEAB COc1ccc(S(=O)(=O)N2CC(n3nc(-c4ccccc4)ccc3=O)C2)cc1C 1775972588 LYYCUTRMTMWRCO-UHFFFAOYSA-N 411.483 2.473 0 40 HEAB FC(F)(F)c1nnc2ccc(N3CCN(c4cccc(-n5ccnc5)n4)CC3)nn12 2298100665 MRJWKRXZEZOFIH-UHFFFAOYSA-N 415.383 2.050 0 40 HEAB C[C@@H](C(=O)OCC(=O)Nc1ccccc1OC(F)F)N1C(=O)c2ccccc2C1=O 3282408 UWCNQWGNPOILGL-NSHDSACASA-N 418.352 2.454 0 40 HEAB CN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(O)[nH]c(=O)n(Cc2ccccc2)c1=O 3985160 NGKSGHOITBEMOT-FQEVSTJZSA-N 402.454 2.349 0 40 HEAB biogenic CC(C)CCN(CC(=O)NC1CCCC1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2 4935088 VWYWWSHOHBOJFN-UHFFFAOYSA-N 417.506 2.330 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)cc1 4995912 GXGXKMHHFLBVKP-UHFFFAOYSA-N 402.472 2.221 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCO3)cc1 5060808 MJMMQBFHLIJXCS-UHFFFAOYSA-N 406.460 2.463 0 40 HEAB CCOc1ccc(NC(=O)CSc2nnc3[nH]c(=O)c(C(C)(C)C)nn23)cc1 5144284 QACFXBLQINNMJG-UHFFFAOYSA-N 402.480 2.240 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C 5383214 DBNHODAAFAHQNY-PZUHUDLFSA-N 400.471 2.289 0 40 HEAB CCN1C(=O)/C(=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c2ccccc21 6953757 POUYWTUNDHDYEM-KOEQRZSOSA-N 406.494 2.255 0 40 HEAB COc1cc(S(=O)(=O)NCCCn2ccnc2)c(OC)cc1Br 7425018 MQVOHMCNKWURCR-UHFFFAOYSA-N 404.286 2.031 0 40 HEAB COc1ccc(NC(=O)Cc2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1 8061394 OMSPOCCJMZLVNR-UHFFFAOYSA-N 404.488 2.206 0 40 HEAB CCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)cc1 8186611 KLEFYOLOIZEWCO-JOCHJYFZSA-N 407.426 2.448 0 40 HEAB COc1ccc(NC(=O)CCc2ccccc2F)cc1S(=O)(=O)N1CCOCC1 8271272 MEJWNEQDQFAKGN-UHFFFAOYSA-N 422.478 2.427 0 40 HEAB C[C@H](NCc1ccccc1CN1CCOCC1)C(=O)Nc1ccc2c(c1)OCCO2 8734780 CXEUJWRPZPBLNN-KRWDZBQOSA-N 411.502 2.407 0 40 HEAB Nc1c(C(=O)CSc2nnc(-c3cccc(Cl)c3)o2)c(=O)[nH]c(=O)n1C1CC1 8900111 PEAXWDGGPSOHOB-UHFFFAOYSA-N 419.850 2.132 0 40 HEAB CCOc1ccccc1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 9063823 LUPQKXOPPOLGEQ-UHFFFAOYSA-N 420.487 2.367 0 40 HEAB COc1ccc(C2=NN(C(C)=O)[C@]3(C2)C(=O)N(C(C)=O)c2ccccc23)c(OC)c1 9304303 RKQKTLXYLBODOW-QFIPXVFZSA-N 407.426 2.449 0 40 HEAB O=C(c1n[nH]c2ccccc12)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9338203 MRUILWGLTZZSBF-UHFFFAOYSA-N 402.451 2.239 0 40 HEAB O=C(Cn1c(=O)c(F)cn([C@@H]2CCCO2)c1=O)NC(c1ccccc1)c1ccccc1 9366566 LMAFWRNETSOUKS-FQEVSTJZSA-N 423.444 2.364 0 40 HEAB COc1ccccc1[C@@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(C)(=O)=O 9382123 CIMQCBMOIYFNBO-KRWDZBQOSA-N 423.516 2.177 0 40 HEAB Cc1n[nH]c(-c2ccc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)s2)c1C 9686702 NYXWVLMKEOGZDC-UHFFFAOYSA-N 412.518 2.203 0 40 HEAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCCCC1 11689686 JWRBNQMSANZTJS-UHFFFAOYSA-N 420.487 2.254 0 40 HEAB O=C(c1cc(-c2cccs2)n[nH]1)N1C[C@H]2Cc3cnc(N4CCOCC4)nc3[C@H]2C1 12088090 DIMLKZUGMITGLH-CABCVRRESA-N 422.514 2.177 0 40 HEAB CC[C@@H](C)NC(=O)CN(CC(=O)N[C@H](C)CC)S(=O)(=O)c1ccc(C)c(C)c1 12729111 CWFZDOUXSNMJGZ-IAGOWNOFSA-N 411.568 2.124 0 40 HEAB C[C@@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 13040304 FLKSSNCGXCXZMH-CRAIPNDOSA-N 413.971 2.341 0 40 HEAB C[C@@H]1CCC[C@@H](NC(=O)CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)[C@@H]1C 13042317 JWFWVPODMHJUPB-GPMSIDNRSA-N 411.543 2.073 0 40 HEAB O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCN(CCc2ccccc2)CC1 13806549 PDNPDGBRLCHZIE-UHFFFAOYSA-N 402.498 2.297 0 40 HEAB CCCCn1c(N)c(N(CCOC)C(=O)c2cc(CC)c(C)s2)c(=O)[nH]c1=O 14624463 WCHMUWZUMTULGC-UHFFFAOYSA-N 408.524 2.144 0 40 HEAB CCOc1cc2c(cc1/C=C1/NC(=O)N(CC(=O)Nc3ccccc3)C1=O)OCO2 16689297 KBTRLTRYVKYIQU-OVCLIPMQSA-N 409.398 2.345 0 40 HEAB CC1=C(C)C[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)[C@@H](C(=O)O)C1 17089280 KALWCNXWNQMLDY-CABCVRRESA-N 412.533 2.028 0 40 HEAB COc1cccc(OCc2nnc(SCC(=O)N[C@H](C)c3ccco3)n2N)c1 19353852 KIRLDFHAPRHRNX-GFCCVEGCSA-N 403.464 2.142 0 40 HEAB COc1ccc(-c2cc3nc([C@H](C)NC(=O)[C@@H]4CC(=O)OC4(C)C)nn3cn2)cc1 19574368 UQCKRWSHNNAVLV-WFASDCNBSA-N 409.446 2.319 0 40 HEAB Nc1ccc(-c2ccc([C@@H]3CCCN3C(=O)COCCN3CCCC3=O)nc2)cn1 19688793 TVVWNMXAFQFPJA-IBGZPJMESA-N 409.490 2.028 0 40 HEAB CCc1ccccc1NC(=O)CN1CCN(C[C@@H](O)COc2ccc(F)cc2)CC1 23248232 DHDLDUDBSBCESD-HXUWFJFHSA-N 415.509 2.384 0 40 HEAB Cc1cccc(NC(=O)CN2CCN(Cn3nnn(C(C)C)c3=S)CC2)c1C 23256994 LKJSLTKJZZGWHM-UHFFFAOYSA-N 403.556 2.221 0 40 HEAB O=C([C@@H]1CC(=O)N(c2ccccc2F)C1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 24136458 CVWVSUCRTIDSEF-LJQANCHMSA-N 423.488 2.458 0 40 HEAB Cc1ccc(N2C(=O)C(=O)N(CC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)C2=O)cc1 24978402 FFUDCLPXAAQWJD-AWEZNQCLSA-N 420.425 2.054 0 40 HEAB Nc1nc(CN2CCN(C(=O)c3cc4ccccc4c(=O)[nH]3)CC2)nc2ccccc12 29862729 BURBYCGWDMSSNH-UHFFFAOYSA-N 414.469 2.012 0 40 HEAB CN(C(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)[C@@H]1CCS(=O)(=O)C1 32856124 ZFFSJOLVAXABQR-ZWNOBZJWSA-N 422.450 2.154 0 40 HEAB COc1ccc(-c2c(C)nn3c(C)c(C(=O)N4CCN(C)CC4)cnc23)cc1OC 38829665 WKENAJAMEKMEJA-UHFFFAOYSA-N 409.490 2.418 0 40 HEAB CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1cccc([C@]2(C)NC(=O)NC2=O)c1 40117813 KTDWBZRGCLOPCC-YWZLYKJASA-N 414.487 2.196 0 40 HEAB CC(C)c1noc(CCCC(=O)N2CCN(Cc3nnc4n3CCCCC4)CC2)n1 46788024 NCNOTZKYJIPHJJ-UHFFFAOYSA-N 415.542 2.178 0 40 HEAB CN(C)S(=O)(=O)c1ccc(-c2csc(NC(=O)/C=C/c3cnn(C)c3)n2)cc1 48355108 WCPCWUDSVLYIJU-RUDMXATFSA-N 417.516 2.446 0 40 HEAB O=C(Cn1cnc2c(-c3ccncc3)nsc2c1=O)Nc1ccc2c(c1)OCO2 49401676 LJWIJSGGDSHGMZ-UHFFFAOYSA-N 407.411 2.282 0 40 HEAB Cc1ccc(CN(Cc2ncc(C(=O)O)c(N3CCCC3)n2)S(C)(=O)=O)cc1 49469100 ULHPFBBEOSCLBP-UHFFFAOYSA-N 404.492 2.045 0 40 HEAB O=C1NC(=O)C2(CCN(C(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)CC2)N1 53945245 RFKSEVUMWDTXTA-UHFFFAOYSA-N 415.453 2.354 0 40 HEAB COc1ccc(OC[C@H](O)CN(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)cc1 54120833 VWALKEUMXHXLIM-HZPDHXFCSA-N 411.545 2.186 0 40 HEAB O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)NCc1ccco1 57503749 ZMTQKORIWXUMHW-UHFFFAOYSA-N 416.397 2.122 0 40 HEAB Cc1noc(C)c1CN1CCN(C[C@H](CC(=O)Nc2ccc(F)cc2)C(=O)O)CC1 61721759 OTCCTZPKIMYMOB-INIZCTEOSA-N 418.469 2.278 0 40 HEAB COC(=O)CC1CCN([C@@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 62580539 AIAQADZNFRFXGO-DFLMZXFUSA-N 405.539 2.445 0 40 HEAB O=C(CCc1cc(Cl)no1)N1C[C@H]2CCc3c(nc(N4CCCC4)[nH]c3=O)[C@H]2C1 72336073 QELSCCVSUMCSQQ-DOMZBBRYSA-N 417.897 2.133 0 40 HEAB CC(=O)N[C@H]1Cc2ccc(S(=O)(=O)NCCC3CCN(C(C)C)CC3)cc2C1 72345774 OXCTXXUGZFBRFM-FQEVSTJZSA-N 407.580 2.079 0 40 HEAB NC(=O)c1sc2ccccc2c1C[C@H]1CCCCCN1C(=O)CCn1cnnn1 72370738 AVNNPFHIJJDKBK-CQSZACIVSA-N 412.519 2.391 0 40 HEAB O=C(CNS(=O)(=O)c1cccs1)N(Cc1ccccc1)CC1(O)CCCC1 84535627 QYKWNFAPDUZLDL-UHFFFAOYSA-N 408.545 2.360 0 40 HEAB CC[C@@H](C)NC(=O)c1ccc(NC(=O)N2CC(=O)NC(=O)C23CCCCC3)cc1 95446523 ZNKQRLVBNIQQPB-CQSZACIVSA-N 400.479 2.408 0 40 HEAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)c1)C(N)=O 103102584 WPEQCBSGGJQIAJ-ZQGRQUNCSA-N 408.520 2.307 0 40 HEAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 138560399 GGKDZKIUWBFQGY-AWEZNQCLSA-N 414.389 2.147 0 40 HEAB COc1ccc(OC)c([C@H](C)NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)c1 223291390 PWNWMPZBBWJPQC-JTQLQIEISA-N 414.509 2.189 0 40 HEAB C[C@H](NC(=O)[C@@H](C)N(c1ccccc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223842245 ZUQREMVNTOEHRN-LSDHHAIUSA-N 424.544 2.122 0 40 HEAB CN(CC(=O)N1CCO[C@@H](c2n[nH]cc2-c2ccnc(N)c2)C1)Cc1ccc(F)cc1 257227688 FQLPVGSGQZGNKP-LJQANCHMSA-N 424.480 2.225 0 40 HEAB COc1ccc(-c2nnc3n(c2=O)CC[C@@]32CCN(C(=O)c3ccc(C)o3)C2)cc1 306137643 RCCPTYQKWDPGTC-JOCHJYFZSA-N 406.442 2.403 0 40 HEAB Cn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)NC1CCCCC1 409158896 YIGSOMAZSJMSQU-UHFFFAOYSA-N 401.536 2.215 0 40 HEAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(C)CC3)cc2)cc1C 409380375 LVZGVKNSZJTODU-UHFFFAOYSA-N 417.531 2.257 0 40 HEAB C[C@](CO)(NC(=O)Nc1cc(N2CCCS2(=O)=O)ccc1F)c1cccc(O)c1 567424827 QNAYOTPOJBUEKW-LJQANCHMSA-N 423.466 2.100 0 40 HEAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(Cc1cncn1C)CC2 1549168308 UTOIECWDAZGBHL-NRFANRHFSA-N 423.561 2.491 0 40 HEAB COc1cccc2cc(C3=NC(=C4CC[C-](C(=O)O)CC4)[n+]4ncnc(N)c43)[nH]c12 1560410123 SGFPMNXHYQQHIM-UHFFFAOYSA-N 404.430 2.089 0 40 HEAB O=C(c1cncc(Br)c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1 1775995217 IVGYAVKASBNWBU-UHFFFAOYSA-N 417.307 2.442 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)COC2)cc1 1611180 MBBIDDMYQXDQRM-UHFFFAOYSA-N 424.544 2.320 0 40 HEAB COc1cc(OC)c(C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1OC 3408730 CUGUCSDRKVBQPW-GFCCVEGCSA-N 417.414 2.303 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@@H]1c1ccccc1 4455852 KYAXOHSWBBBXLV-XEYRCQSKSA-N 405.479 2.193 0 40 HEAB COc1cccc(C(=O)Nc2nnc(-c3cccc(S(C)(=O)=O)c3)o2)c1OC 4585681 ZWFOXCPPPFCGCI-UHFFFAOYSA-N 403.416 2.410 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cnn(-c2ccccc2)n1 9222892 QAWRAINPSHQXCO-UHFFFAOYSA-N 421.442 2.110 0 40 HEAB COC(=O)c1ccccc1NC(=O)Cn1ncn2nc(-c3ccc(F)cc3)cc2c1=O 11666381 QEWMSIASCTVWQM-UHFFFAOYSA-N 421.388 2.122 0 40 HEAB O=C1CN(CCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 12002188 CFJILRTYGXTRLD-RTBURBONSA-N 404.919 2.397 0 40 HEAB COCCNC(=O)C1(Cc2cc(-c3ccc(F)cc3)no2)CCN(C(C)=O)CC1 12219420 VAGCQCVZHXGZAC-UHFFFAOYSA-N 403.454 2.415 0 40 HEAB O=c1c2cnn(-c3ccc(F)cc3)c2ncn1C[C@@H](O)COCc1cccs1 12742210 CJSLEJYDVRADIU-OAHLLOKOSA-N 400.435 2.361 0 40 HEAB C[C@H](C(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12803222 WFZRPIZBTKZHJR-CQSZACIVSA-N 415.506 2.109 0 40 HEAB Cc1nc(NC(=O)CSc2nnnn2-c2ccccc2)nc2c1C(=O)C[C@H](C)C2 13636223 HFUCKXUNYUSIIY-LLVKDONJSA-N 409.475 2.257 0 40 HEAB CCOc1ccc(CNC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)cc1 13647354 FEFAVRVSAPPKGY-UHFFFAOYSA-N 406.504 2.485 0 40 HEAB COC(=O)C[C@@H](NC(=O)Cc1[nH]c(C(C)=O)c(C)c1C(=O)OC)c1ccccc1 14229166 BPWUHBMKOLFAML-OAHLLOKOSA-N 400.431 2.275 0 40 HEAB Cc1nn(-c2nc3ccccc3[nH]2)c2c1[C@@H](c1ccc(OCC(N)=O)cc1)CC(=O)N2 15085988 WRDWWCHBJJQVRR-OAHLLOKOSA-N 416.441 2.395 0 40 HEAB C[C@@H]1Oc2ccccc2N(CCC(=O)OCCCn2c(=O)[nH]c3ccccc32)C1=O 16193341 JKLQEAYIXXCTRV-HNNXBMFYSA-N 409.442 2.467 0 40 HEAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CCn2c(=O)oc3ccccc32)c1C 18135378 CFPPVLZZWOBTFR-UHFFFAOYSA-N 417.487 2.490 0 40 HEAB COc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H]2CCCN2C(=O)c2ccco2)cc1OC 18520498 XUXHXJBYZBEUJJ-ZFWWWQNUSA-N 416.430 2.472 0 40 HEAB Cc1ccc(S(=O)(=O)Cc2csc(NC(=O)[C@H]3CC(=O)N(C4CC4)C3)n2)cc1 19211127 BXLKMAXFFSZDRB-ZDUSSCGKSA-N 419.528 2.375 0 40 HEAB Cc1cnccc1C(=O)N1CCc2nc([C@H]3CCCN3C(=O)C(C)(C)C)[nH]c(=O)c2C1 19239442 BVTDIMZOXFFESL-GOSISDBHSA-N 423.517 2.381 0 40 HEAB CCOc1cc(CCC(=O)N2CC[C@H](c3nc(-c4ccccn4)cc(=O)[nH]3)C2)on1 19532301 JFWCSOAARFRLOH-AWEZNQCLSA-N 409.446 2.167 0 40 HEAB CN1C(=O)N(CC(=O)Nc2nc(-c3cnn(C)c3)cs2)C(=O)C12CCCCC2 19661418 FJTYXHAEVRXJHN-UHFFFAOYSA-N 402.480 2.079 0 40 HEAB Cc1nc([C@H]2CCCN(S(=O)(=O)c3c(C)noc3C)C2)nc2c1CCCN2C 19706749 PPSJCMCEFHXRLT-HNNXBMFYSA-N 405.524 2.341 0 40 HEAB O=C(NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)C(=O)NC1CCCC1 22228164 YPGXJYNQLJRZMX-UHFFFAOYSA-N 421.563 2.015 0 40 HEAB CCOC(=O)N1CCN([C@H](c2ccc(OC)cc2)c2sc3ncnn3c2O)CC1 22609459 OYOBYNHGVWVCJJ-OAHLLOKOSA-N 417.491 2.369 0 40 HEAB Cc1cc(C)cc(NC(=O)CN2CCN(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)c1 22929904 BDJBUGVYDYXJNG-BGYRXZFFSA-N 400.567 2.364 0 40 HEAB CC(=O)OCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(Cl)s1 23118452 KWGARZNEDMSNIX-UHFFFAOYSA-N 423.921 2.275 0 40 HEAB COc1ccc(OCCN(C)CCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1 25053778 XWXDDKBFDZFTMC-UHFFFAOYSA-N 408.520 2.335 0 40 HEAB COc1cccc(NC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(OC)c(C)c2)c1 28209965 XLQRBTPZUZNLIW-QGZVFWFLSA-N 418.471 2.331 0 40 HEAB COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCN(Cc2cccs2)CC1 29072424 IFWFWVGSDVYJOR-UHFFFAOYSA-N 423.560 2.107 0 40 HEAB CCOc1cccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c1 38754669 MPIQJZIBTDMJSV-UHFFFAOYSA-N 409.483 2.154 0 40 HEAB Cc1ccc(CNC(=O)C2CCN(C(=O)[C@@H](C)NC(=O)c3ccco3)CC2)cc1F 40113861 PRFSSNRKHGXDQZ-OAHLLOKOSA-N 415.465 2.400 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)N[C@@H](C)COc1ccccc1C)O2 44852692 DHZKZPIZSCXOOI-JXFKEZNVSA-N 418.515 2.414 0 40 HEAB C[C@@H](NC(=O)CCn1cnc2ccc(Br)cc2c1=O)[C@@H]1CCCOC1 96002118 RANKICRZTKMWCR-CHWSQXEVSA-N 408.296 2.480 0 40 HEAB CC(C)CN1CC2(CCN(C(=O)N(C)C)CC2)COc2ccccc2S1(=O)=O 96037168 TWAFORKFIMOLNF-UHFFFAOYSA-N 409.552 2.490 0 40 HEAB COC(=O)Cn1/c(=N/C(=O)c2ccc(F)cc2)sc2cc(S(C)(=O)=O)ccc21 100876535 CKQGLTRSEDAPEB-ZZEZOPTASA-N 422.459 2.160 0 40 HEAB CCOC(=O)C1CCN(C(=O)C23C[C@@H]4C[C@@H](C2)CC(n2nnc(C)n2)(C4)C3)CC1 100929563 AAVXTMBUKKSOPE-RKAKKKFESA-N 401.511 2.079 0 40 HEAB NC(=O)CC[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 195778103 QZDFVBCMMYSKEG-UHFFFAOYSA-N 422.116 2.032 0 40 HEAB CC(=O)Oc1ccc(N2C(=O)C[C@@H](SC(=S)N3C[C@H](C)O[C@@H](C)C3)C2=O)cc1 215686303 KFBDPSHKIXOSJB-MQIPJXDCSA-N 422.528 2.371 0 40 HEAB CCc1ccccc1N(CC(=O)NCCOc1ccccc1OC)S(C)(=O)=O 223630638 VEAMHDYQBXNZEV-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1Cl 224428394 ISFXHKAAEMCWEJ-UHFFFAOYSA-N 424.906 2.170 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1N(C)S(=O)(=O)c1ccc(NC(C)=O)cc1 224905378 WWVWMDIFAIGGIJ-UHFFFAOYSA-N 422.459 2.274 0 40 HEAB O=C(NC[C@@H](c1ccsc1)N1CCC1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2 225595762 RJPJLYZZILDALN-SFHVURJKSA-N 424.526 2.085 0 40 HEAB C[C@@]12C[C@H]3[C@H](Cc4ccccc4)N[C@@H]1CCCC[C@@H]2N3C(=O)Cn1ccc(O)nc1=O 257260258 LCAPKAHPEHINJH-BPJSAFFHSA-N 422.529 2.082 0 40 HEAB CN1CCN([C@H]2CC[C@](CNC(=O)c3ccncc3)(c3ccccc3)CC[C@@H]2O)CC1 257305572 SQOWZAVYQWGDSM-LSQMVHIFSA-N 422.573 2.300 0 40 HEAB C[C@H]1c2nc(CC(=O)NCc3cccnc3)cn2CCN1C(=O)c1cccc(O)c1 585098607 VOXWLJREJXRLHT-HNNXBMFYSA-N 405.458 2.060 0 40 HEAB CCC(CC)N1CCN(C(=O)COC)C[C@@](O)(COc2cc(F)cc(F)c2)C1 585284578 YOMBWBYWRGOQMD-HXUWFJFHSA-N 400.466 2.054 0 40 HEAB Cc1n[nH]c(C)c1S(=O)(=O)N1C[C@@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@@H]2C1 1888876019 TYLOJTMUFAEZGP-BETUJISGSA-N 415.441 2.197 0 40 HEAB CCc1nc(N2C[C@@H]3CN(C(=O)c4cc(-c5cccnc5)on4)C[C@H]3C2)nc(O)c1F 1888919435 NSCIIFOPRZQYRS-KBPBESRZSA-N 424.436 2.142 0 40 HEAB Cc1nc(N2CCC(N(C)C3=NS(=O)(=O)c4ccccc43)CC2)c2ccncc2n1 1888994977 ZGMSIUKZNMPFOD-UHFFFAOYSA-N 422.514 2.383 0 40 HEAB CCc1ncnc(N2C[C@@H]3CN(c4cc(-n5nc(C)cc5C)ncn4)C[C@H]3C2)c1F 2087045422 NWAPXLFRUYUTEG-HOTGVXAUSA-N 408.485 2.343 0 40 HEAB Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2Cc1ccccc1 820160 LGGOMPYVCZGKII-UHFFFAOYSA-N 404.455 2.499 0 40 HEAB COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2nccs2)cc1 4848337 WSGSZGPLMIWBNV-UHFFFAOYSA-N 418.519 2.424 0 40 HEAB C[C@H](Sc1nnc(-c2cccc(F)c2)n1N)C(=O)NC(=O)NC1CCCCC1 4876699 QMHWDHOVMRMHAM-NSHDSACASA-N 406.487 2.437 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1 5979744 OKLJXASJZKZDGA-UHFFFAOYSA-N 417.487 2.402 0 40 HEAB Cc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(F)cc2)cc1Cl 6366099 HNPBRZIOTVVUDP-UHFFFAOYSA-N 414.842 2.248 0 40 HEAB COc1cc(CN(C(=O)c2ccco2)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC 6811526 BIYVKAKZPKOKCP-AWEZNQCLSA-N 409.460 2.135 0 40 HEAB Cc1ccc(-c2noc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccccc3)n2)cc1 7780724 NWPMWRPPAQNACO-UHFFFAOYSA-N 414.487 2.324 0 40 HEAB O=C([C@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2ccccc2)CC1 7960135 JLFRCDRURSVTKA-MRXNPFEDSA-N 420.918 2.424 0 40 HEAB CCN(Cc1ccc(OC)c(F)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 8519846 WBRZGOABOUYJKU-UHFFFAOYSA-N 406.435 2.028 0 40 HEAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)Nc1ccc2c(c1)OCO2 8720497 JUZGTFUPPPCCRG-UHFFFAOYSA-N 421.500 2.326 0 40 HEAB O=C(c1ccc(F)cc1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 9824063 SNDWWARRRFLLNA-UHFFFAOYSA-N 403.421 2.312 0 40 HEAB O=C(CCc1cccnc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 12551774 SNRIOIPXUUTMRR-UHFFFAOYSA-N 413.543 2.426 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1CCN(c2ccccc2)CC1 13042464 KGBVQHXUTXYRPH-UHFFFAOYSA-N 416.547 2.006 0 40 HEAB COc1ccc(Cl)cc1NC(=O)COC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 13068612 LRSHCRBHYLQJPV-ZIAGYGMSSA-N 420.849 2.172 0 40 HEAB COc1ccccc1-c1ccc(N2CCN(S(=O)(=O)c3cccnc3)CC2)nn1 13663774 KZJXPFIMKJTTOW-UHFFFAOYSA-N 411.487 2.058 0 40 HEAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1 17720515 YELLXRRBVLGLOM-LWYYNNOASA-N 401.422 2.292 0 40 HEAB CCn1cc(S(=O)(=O)N2CCC[C@]3(C2)OCCc2cnc(C(C)C)nc23)c(C)n1 19524652 BWZCBRBMORWLOH-HXUWFJFHSA-N 419.551 2.378 0 40 HEAB CC(C)[C@H](CNC(=O)c1cc(N2CCOCC2)nc2ccccc12)N1CCOCC1 19718089 CHLAYFKXKGIPSS-NRFANRHFSA-N 412.534 2.158 0 40 HEAB COCc1nnc(NC(=O)CN2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)s1 19719781 SODPJGBKKKOFGE-CYBMUJFWSA-N 400.508 2.454 0 40 HEAB CCn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc21 19936825 XXLXLURDMFYQHU-UHFFFAOYSA-N 405.451 2.264 0 40 HEAB C[C@@H]1[C@@H](NS(C)(=O)=O)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N3CCCCC3)[C@H](O)[C@@H]12 20467403 FOIFARVSUNWJFP-CESLEGSUSA-N 414.612 2.376 0 40 HEAB biogenic,in-vitro COC[C@@H](C)NC(=O)COc1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 22231899 FWDLQPZLGJZSDW-QGZVFWFLSA-N 420.531 2.491 0 40 HEAB COc1cc(F)c(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1OC 27931889 JNIBXXJCEGHKJJ-UHFFFAOYSA-N 410.467 2.362 0 40 HEAB COC(=O)C1=C(CN2CCC[C@@H](C)C2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 34087026 KSWFRTPPWGGEKZ-YJYMSZOUSA-N 403.479 2.217 0 40 HEAB COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCNC2)[C@@H]1c1cccc([N+](=O)[O-])c1 39633514 DKQAXNFZGYGGHH-VQIMIIECSA-N 415.446 2.298 0 40 HEAB Cc1csc2nc(CS(=O)(=O)[C@H](C)C(=O)Nc3ccccc3F)cc(=O)n12 40070138 SFOKLJMZNKBLFP-LLVKDONJSA-N 409.464 2.146 0 40 HEAB O=C1COc2cc(C(=O)NS(=O)(=O)c3cc(Cl)ccc3Cl)ccc2N1 42233236 JTDNWMNWRPKGCT-UHFFFAOYSA-N 401.227 2.443 0 40 HEAB Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)sc1C(=O)O 58191018 JVBVLILODDNSQM-GFCCVEGCSA-N 424.500 2.464 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C3OCCO3)C2)cc1Br 69952075 WGDIOFLHBVFWKX-LLVKDONJSA-N 406.298 2.231 0 40 HEAB COCC(=O)N1CCC[C@@H]1c1nc(C)c2c(n1)N(CCc1ccc(F)cc1)C(=O)C2 72371901 NQZWKKWJXHETIP-GOSISDBHSA-N 412.465 2.366 0 40 HEAB COc1cc(C)c(S(=O)(=O)NCCNc2ccc(-n3cccc3)nn2)cc1C 90607787 TZAVZQVFZJTIEE-UHFFFAOYSA-N 401.492 2.283 0 40 HEAB CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(C(=O)c3ccncc3)CC2)CC1 95405805 YUIRJKRJUHYZDO-UHFFFAOYSA-N 402.495 2.013 0 40 HEAB COC(=O)[C@]1(NCC(=O)N2CCc3ccccc32)CCCN(Cc2ccccc2)C1 95454692 IQVDGYMVGGDONE-DEOSSOPVSA-N 407.514 2.373 0 40 HEAB O=C(Cn1nc(N2CCC(Cc3ccccc3)CC2)ccc1=O)N1CCSCC1 95478342 DGJVPSHPKRLJRP-UHFFFAOYSA-N 412.559 2.278 0 40 HEAB CC(C)Cc1nnc(NC(=O)CN2C(=O)[C@H]3CCCN3C(=O)c3ccccc32)s1 97531297 FYLCQTPLHAPSRB-OAHLLOKOSA-N 413.503 2.327 0 40 HEAB COC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(C)cc3)c(=O)n12 100870380 RZFNMCMSRNUQJA-NCSXYHBRSA-N 420.490 2.167 0 40 HEAB COC(=O)c1cc(N[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc(C(=O)OC)c1 102122681 SSNVWPYFFWTNKV-KRWDZBQOSA-N 412.398 2.012 0 40 HEAB COC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cccc(OC)c1)S(C)(=O)=O 220158363 RRSODTSCYRXWPU-ZDUSSCGKSA-N 406.460 2.275 0 40 HEAB COc1ccc(CNC(=O)c2cccc(N(C)S(C)(=O)=O)c2)c(OC)c1OC 222416954 YNHCXKNAJHLXLY-UHFFFAOYSA-N 408.476 2.038 0 40 HEAB CCOC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc2c(c1)OCCO2 224824519 GQXULIXLRVHMFN-UHFFFAOYSA-N 407.444 2.225 0 40 HEAB CCOC(=O)c1cnc(NC(=S)N[C@@H](CC(=O)O)c2cccc(OC)c2)nc1C 225225778 XYZDDDTUNMUYJW-HNNXBMFYSA-N 418.475 2.473 0 40 HEAB S=C(NC[C@@H]1CCCO1)Nc1nc(Sc2ncccn2)cc(N2CCCC2)n1 225907054 XVEBREFCEIVSPU-ZDUSSCGKSA-N 417.564 2.483 0 40 HEAB CC(C)[C@H](NC(=O)[C@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccc2c(c1)OCCO2 248168713 QFFQEYGURICENJ-XDLUYZMFSA-N 424.497 2.467 0 40 HEAB CC(=O)N1CCC[C@@]2(C)[C@@H]1CCCN2C(=O)c1sc2ncn(C)c(=O)c2c1C 257223986 DZTXZZRRYROXRY-XOBRGWDASA-N 402.520 2.309 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1cc(Cl)ccc1Cl 408657349 JOPVHPIEQNGMHS-QEWLZKHVSA-N 423.252 2.282 0 40 HEAB Cc1nnc(SCc2ccc(Br)cc2Br)n(N)c1=O 409005093 ZCJQYQGPRQFOHJ-UHFFFAOYSA-N 406.103 2.478 0 40 HEAB O=C(N[C@@H]1CS(=O)(=O)C[C@H]1NCc1cccc(Cl)c1)C(Cl)(Cl)Cl 575420702 JHLNUBKQIQZOHT-GHMZBOCLSA-N 420.145 2.082 0 40 HEAB O=S(=O)(NCC1CCN(CC(F)(F)F)CC1)c1ccc(-n2cccn2)cc1 1775965954 MPXDSCLTWATEQW-UHFFFAOYSA-N 402.442 2.425 0 40 HEAB Cc1nnc2ccc(N3C[C@@H]4CN(C(=O)Cc5c(F)cccc5Cl)C[C@H]4C3)nn12 1888899146 DHADFFSNHCJEQT-ZIAGYGMSSA-N 414.872 2.363 0 40 HEAB COc1ccccc1/C=C/C=c1/sc2nc(=O)c(Cc3ccccc3)nn2c1=O 1247648 WYFQUHVGJVDDRG-MMWWNLEXSA-N 403.463 2.323 0 40 HEAB CCOC(=O)CNC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccco1 2452694 PRWHLSPOBXXMHY-UHFFFAOYSA-N 418.450 2.497 0 40 HEAB CCOc1ccc(N2C[C@@H](NS(=O)(=O)c3cc(OC)ccc3OC)CC2=O)cc1 5222128 QMOZZTBFQPAWTH-AWEZNQCLSA-N 420.487 2.186 0 40 HEAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)NCc1ccc(C)cc1 5255080 YXVGHZICNYSIKX-UHFFFAOYSA-N 421.453 2.413 0 40 HEAB Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4c(c3)NC(=O)CC4)c(Cl)cc21 5484433 RERUVMDWBIMNGJ-UHFFFAOYSA-N 407.835 2.470 0 40 HEAB CC[C@@H](C)NC(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O 6105422 FOKSTOXJGZPPSA-MRXNPFEDSA-N 423.517 2.438 0 40 HEAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 6553398 ZTUKYCNBKKIPTK-UHFFFAOYSA-N 419.478 2.321 0 40 HEAB CC[C@H](C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@@H](C(=O)O)C(C)C 6624129 BSXPESPJBOPAOJ-XKQJLSEDSA-N 415.494 2.206 0 40 HEAB biogenic CCCOC(=O)c1ccc(NS(=O)(=O)c2c(C)nc3sccn3c2=O)cc1 6859744 VPFROUVMMNGVKN-UHFFFAOYSA-N 407.473 2.432 0 40 HEAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(CO)cc2)cc1 7430007 ULWRBPGSPYOHLT-AWEZNQCLSA-N 420.487 2.050 0 40 HEAB Cn1c(=O)c2c(nc(NCc3ccco3)n2Cc2c(F)cccc2Cl)n(C)c1=O 8642838 JTOLMYKGICZPSG-UHFFFAOYSA-N 417.828 2.480 0 40 HEAB C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12 8739212 FQRLMLBNFOIULT-INIZCTEOSA-N 423.561 2.489 0 40 HEAB CCCc1cnc2c(c1SCc1ccc(C(=O)OC)o1)c(=O)n(C)c(=O)n2C 10216812 CIDPSKUFWLLEOF-UHFFFAOYSA-N 403.460 2.257 0 40 HEAB C[C@H]1CCCN(c2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C)C1 10386247 KVLOBLIPSVYYDN-ZDUSSCGKSA-N 401.898 2.372 0 40 HEAB CC(C)C[C@@H](NC(=O)COC(=O)c1sccc1S(N)(=O)=O)c1ccccc1 10936632 VLDAXHWJAUOGJA-CQSZACIVSA-N 410.517 2.456 0 40 HEAB O=C(NCCC1=CCCCC1)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 12029259 FKAVIMPCBRTXHZ-GOSISDBHSA-N 411.545 2.268 0 40 HEAB O=C(Nc1ccc2c(c1)OCCO2)c1cc(C2CC2)n([C@H]2CCS(=O)(=O)C2)n1 12229859 BWFLQIDGIRLRTB-AWEZNQCLSA-N 403.460 2.144 0 40 HEAB C[C@H](NC(=O)Cc1ccccc1F)C(=O)N1Cc2ccccc2OC[C@H]1CN(C)C 12366225 IQGSLICTSKAVDI-QFBILLFUSA-N 413.493 2.224 0 40 HEAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCCCN3CCOCC3)c2)c1 12544918 ZRJPDSNWOOMVTQ-UHFFFAOYSA-N 417.531 2.248 0 40 HEAB COc1cccc(CN(C)C(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)c1OC 12888111 JSKOJTPBDPEEDX-UHFFFAOYSA-N 401.394 2.318 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NC1CCCCCC1 12938113 FVIJTKWZTHCCPY-UHFFFAOYSA-N 413.971 2.485 0 40 HEAB COC(=O)c1cccc(NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)c1 13671008 REFUUYLXPUCQCZ-UHFFFAOYSA-N 406.460 2.195 0 40 HEAB CSCC[C@H](C(=O)Nc1ccc(C(N)=O)cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 15190833 HTOPSFAYLDMMCE-HRCADAONSA-N 403.504 2.021 0 40 HEAB COc1ccccc1[C@@H](c1nnnn1C(C)C)N1CCN(C(=O)c2ccco2)CC1 15935718 TUKLOUBPLVLSIF-IBGZPJMESA-N 410.478 2.403 0 40 HEAB Cc1ccc(OCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c(C)c1 16179747 GAYXUORAZHSANA-UHFFFAOYSA-N 412.515 2.096 0 40 HEAB Cc1ccc2c(c1)C(=O)N(CC(=O)Nc1c(C)n[nH]c1C)CC1(CCN(C)CC1)O2 19218621 ZAZDYAFCINIWKQ-UHFFFAOYSA-N 411.506 2.273 0 40 HEAB Nc1c(C(=O)[C@H]2CCCN2C(=O)CCCN2CCCC2=O)cnn1-c1ccccc1 19374429 DAGVMZGGRXLCSS-GOSISDBHSA-N 409.490 2.031 0 40 HEAB O=C(NCCN1CCOCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2 19894383 ZGACTIZPZZGAQG-WFASDCNBSA-N 413.400 2.198 0 40 HEAB Cc1nc2sc3c(c2c2nc(C(=O)NCCN4CCOCC4)nn12)[C@H](C)CCC3 20533314 VEVRDKHYPZAZPS-GFCCVEGCSA-N 414.535 2.149 0 40 HEAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1cccs1)N1CCOCC1 23106711 BTAHKVAUPCDQBX-INIZCTEOSA-N 407.923 2.207 0 40 HEAB COc1ccc(CNC(=O)c2nc(-c3cnn4c(C)cc(C)nc34)no2)cc1OC 32092568 RKJFCTVQQLIBOW-UHFFFAOYSA-N 408.418 2.343 0 40 HEAB COc1cc(CN2CC[C@@](O)(c3ccccc3)C2)ccc1OCCN1CCOCC1 36743628 MFXJCMJTJJGBBX-DEOSSOPVSA-N 412.530 2.500 0 40 HEAB CCN(CC(=O)Nc1ccc(C(=O)OC)cc1)S(=O)(=O)c1cc(F)ccc1OC 39986345 MFQAFCWQUFCQTR-UHFFFAOYSA-N 424.450 2.270 0 40 HEAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(CC(C)C)c(=O)c2ccccc21 40478576 NWSMGMZVDMBAPF-UHFFFAOYSA-N 409.442 2.245 0 40 HEAB C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1)C(=O)NC1CCCC1 48302215 DXWWVGWABOKWAW-QWHCGFSZSA-N 422.323 2.366 0 40 HEAB CCCCN(C)C(=O)CSc1ncc(S(=O)(=O)c2cccs2)c(N)n1 48990859 PCELYGXCPHJYNM-UHFFFAOYSA-N 400.551 2.304 0 40 HEAB COc1cccc(Oc2nccn3c(=O)n(CC(=O)Nc4ccccc4OC)nc23)c1 49008384 UJMBKRBKKAYGBL-UHFFFAOYSA-N 421.413 2.339 0 40 HEAB C[C@H](NC(=O)[C@@H]1Oc2ccccc2O[C@H]1C)c1ccc(S(=O)(=O)N(C)C)cc1 55829695 RPECIVXBHLDMFX-CKFHNAJUSA-N 404.488 2.343 0 40 HEAB CC[C@H](Cn1nnc2ccccc2c1=O)NC(=O)Cn1c(=O)cc(C)c2ccccc21 72324154 WOZLSMGWNSRKFD-MRXNPFEDSA-N 417.469 2.010 0 40 HEAB O=C(CNC(=O)N1CCN(c2ncccn2)CC1)Nc1ccc(Cl)c(Cl)c1 72401046 KTEKLQFFGMDEMN-UHFFFAOYSA-N 409.277 2.254 0 40 HEAB O=C(O)c1ccn(-c2cccc(NC(=O)c3cn(-c4cccc([N+](=O)[O-])c4)nn3)c2)n1 95425195 ROLATCBTISMZJX-UHFFFAOYSA-N 419.357 2.312 0 40 HEAB COc1ccc(OC)c([C@H](C)NC(=O)CN[C@H](c2nnc3n2CCC3)C(C)C)c1 95941298 ZFOUMNKUMDRYPM-XOBRGWDASA-N 401.511 2.406 0 40 HEAB O=C(C[C@@H]1CC2(CCN(C(=O)c3cnccn3)CC2)c2ccccc21)N1CCOCC1 96052831 UBHRDDYTOIMXHS-GOSISDBHSA-N 420.513 2.387 0 40 HEAB CC(C)(C)NC(=O)CN1CCCN(CC(=O)N[C@H]2CCCc3ccccc32)CC1 108965402 SPFSCPJQQUNUFB-FQEVSTJZSA-N 400.567 2.103 0 40 HEAB C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(c1ccccc1F)S(C)(=O)=O 220301265 GFUNFBGTICAMKQ-QGZVFWFLSA-N 419.522 2.325 0 40 HEAB Cc1ccc(OC[C@@H](C)NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 225562561 RPAXEMOAFYWDPP-QGZVFWFLSA-N 418.515 2.213 0 40 HEAB CCNS(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)OC)ccc1OCC 408696743 DYYBZTMKMVGBBD-UHFFFAOYSA-N 406.460 2.422 0 40 HEAB C[C@H](NC(=O)CCSCCC(=O)N[C@H](C)[C@@H]1CCCOC1)[C@@H]1CCCOC1 504949218 JKXGPJOULPUWEU-XMTFNYHQSA-N 400.585 2.362 0 40 HEAB COc1ccc([C@@H](CN2CCCC2)NC(=O)Cn2c(=O)cnc3ccccc32)cc1 536093804 CBMCCEMGYZCEJG-HXUWFJFHSA-N 406.486 2.358 0 40 HEAB COc1cc(C(=O)N2CCC[C@H]2c2nc3ccccc3n2C)ccc1OCC(N)=O 585139629 NKBZGEAOSOQPHA-KRWDZBQOSA-N 408.458 2.423 0 40 HEAB O=C(Cn1ccnc1)N1CCC[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643559887 GWDBDTRJWKBAIY-QHCPKHFHSA-N 410.518 2.414 0 40 HEAB CC1=NN(c2ccc(C(=O)NCc3ccc(CN4C(=O)CNC4=O)cc3)cc2)CC1 1174601908 TZYZQBRBCBODJS-UHFFFAOYSA-N 405.458 2.254 0 40 HEAB CC(C)(C)N1C[C@H](NC(=O)CC2(N3Cc4ccccc4C3=O)CCOCC2)CC1=O 1565524180 DYJPATJYCJEADZ-QGZVFWFLSA-N 413.518 2.097 0 40 HEAB COc1ccc(CNC(=O)COC(=O)Cc2cc(OC)c(OC)c(OC)c2)cc1 3237572 ZOZIHGCDIGCIGC-UHFFFAOYSA-N 403.431 2.123 0 40 HEAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCCCC3)cc2c1 4537596 UJUIIYYTMDENOF-IBGZPJMESA-N 412.494 2.135 0 40 HEAB CCOc1ccc2nc(SCC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)[nH]c2c1 5184855 MDRNNKJCZHTENL-CYBMUJFWSA-N 409.533 2.232 0 40 HEAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2c(c1)CCC2 5294965 AXTGHMUHPIJSRV-UHFFFAOYSA-N 416.499 2.214 0 40 HEAB CCN(C(=O)CSc1nnc(NC2CCCCC2)s1)[C@H]1CCS(=O)(=O)C1 6496886 KLJHQRDEYOLVJR-ZDUSSCGKSA-N 418.610 2.410 0 40 HEAB CC(=O)Nc1ccc(NC(=O)C(=O)NCC(=O)Nc2cc(Cl)ccc2C)cc1 6846419 WQHRCJYOVKRMLK-UHFFFAOYSA-N 402.838 2.300 0 40 HEAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 7088394 XJYXFXWNZFXQKV-JOCHJYFZSA-N 406.442 2.219 0 40 HEAB COc1cc(Br)c(CC(=O)OCC(=O)NCc2ccco2)cc1OC 7802220 QKDLDVNSDLWHGL-UHFFFAOYSA-N 412.236 2.461 0 40 HEAB Cc1cc(C)c(C(=O)OCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c(C)c1 7975381 UJQYPTHPCFADRJ-QFIPXVFZSA-N 409.442 2.267 0 40 HEAB COC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2CC(C)C 8345975 ZCZPHHGLKKMXDR-UHFFFAOYSA-N 413.430 2.212 0 40 HEAB Cc1ccc(O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1 8705854 WLGJVOFQASVDDJ-HNNXBMFYSA-N 420.487 2.128 0 40 HEAB CCOC(=O)c1ccc2nc(N[C@@](NC(C)=O)(C(=O)OC)C(F)(F)F)sc2c1 9090070 OZAYYZSYGMTCBX-HNNXBMFYSA-N 419.381 2.453 0 40 HEAB NS(=O)(=O)c1ccc(CNC(=O)CSc2nc3cc(Cl)ccc3[nH]2)cc1 9484471 BWBYBXLCKCRPIR-UHFFFAOYSA-N 410.908 2.272 0 40 HEAB CCOc1c(CC)cnc2c1c(=O)n(CC(=O)Nc1ccc(CC)cc1)c(=O)n2C 9571720 RXYLODNRZQEWGQ-UHFFFAOYSA-N 410.474 2.257 0 40 HEAB Cc1nc(C)c(C(=O)O[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)s1 10144019 KWKHNUKWOYBHKB-QMMMGPOBSA-N 415.393 2.477 0 40 HEAB COc1ccc(NC(=O)[C@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1 12414571 GVQDUWMXTZCKQG-AWEZNQCLSA-N 401.366 2.383 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccsc3)CC2)cc1OC 12888174 BCKKVOJATPYZES-ZZXKWVIFSA-N 422.528 2.312 0 40 HEAB O=C(CN(Cc1ccco1)[C@H]1CCS(=O)(=O)C1)NCCc1c[nH]c2ccccc12 12916328 SYNTWNCGZMXVKC-KRWDZBQOSA-N 415.515 2.109 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 12918533 NOOKBRYMPVHDSR-BZNIZROVSA-N 423.516 2.409 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1 15186671 ODCWHWSYDWTSSG-UHFFFAOYSA-N 421.500 2.144 0 40 HEAB O=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn12)N1CCOCC1 15776196 YKDAERKBAWQPAI-UHFFFAOYSA-N 400.870 2.181 0 40 HEAB COc1ccc(OC)c(NC(=O)Cn2nc3ccc(SC(C)C)nn3c2=O)c1 16845830 UOMXVCSNZHPIRD-UHFFFAOYSA-N 403.464 2.047 0 40 HEAB COCCN1C[C@H](C(=O)N[C@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)CC1=O 19461495 GAYUXKIIAWZNMQ-APWZRJJASA-N 423.517 2.163 0 40 HEAB C[C@H]1Oc2ccc(NC(=O)C34C[C@@H]5C[C@H](C3)CC(n3ncnn3)(C5)C4)cc2NC1=O 19462112 FIFXVTNTSNCNHA-QVWVMINQSA-N 408.462 2.327 0 40 HEAB CN1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)c2cnccn2)CC1 19587625 FSKVRIBFKQRMMP-OXQOHEQNSA-N 411.481 2.427 0 40 HEAB COc1cccc(Cc2ccc([C@@H]3CCCN(C(=O)CCn4cnnn4)C3)nc2)c1 19690332 UVJXYGLAFUZVQS-LJQANCHMSA-N 406.490 2.464 0 40 HEAB CCN1CCC2(CC1)NC(=O)N([C@@H]1CCCN(C(=O)CCc3ccccc3)C1)C2=O 19699912 GGWOQYZYCLOOSP-LJQANCHMSA-N 412.534 2.017 0 40 HEAB O=C(NCCCn1ccnc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 19868286 PVSFSIRLZIZXNS-UHFFFAOYSA-N 424.954 2.285 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)NCc2ccccc2-n2ccnc2C)ccc1OC 20461929 MNVIGYGVGIBJQL-UHFFFAOYSA-N 414.487 2.027 0 40 HEAB O=C(/C=C/c1ccco1)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)CC1 20745420 FSBYEZSUTQFUEN-WAVCKPEOSA-N 411.433 2.156 0 40 HEAB COC(=O)[C@@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cc(OC)cc(OC)c1)C(C)C 20762693 QARYAASWXMKEDJ-HKUYNNGSSA-N 416.478 2.282 0 40 HEAB biogenic CCn1c(N2CCOCC2)nn(CN2CCN(Cc3ccccc3)CC2)c1=S 23257478 SWARVDQNUXEORG-UHFFFAOYSA-N 402.568 2.046 0 40 HEAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)O 23701936 GQRJHHYSFUQMEK-CQSZACIVSA-N 402.900 2.354 0 40 HEAB O=C(c1ccco1)N1CCN([C@@H](c2ccccn2)c2nnnn2C2CCCC2)CC1 26438725 LYGKDCOPVCZODE-IBGZPJMESA-N 407.478 2.324 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2)c1 26534529 WCNGAKBKEOANFD-UHFFFAOYSA-N 416.499 2.409 0 40 HEAB CN1CCN(C(=O)c2ccc(=O)n(CCOc3ccccc3)n2)[C@H](c2ccccc2)C1 30030305 CBCIYWJFWMWXOS-QFIPXVFZSA-N 418.497 2.451 0 40 HEAB C[C@H](NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 34859839 UJKQOHXPEBPBLR-DLBZAZTESA-N 419.522 2.398 0 40 HEAB COc1ccc(CN(C(=O)c2c(C(=O)O)cnn2C)c2cnn(CC(F)F)c2)cc1 36617528 XRVPKWHVQHIIKE-UHFFFAOYSA-N 419.388 2.436 0 40 HEAB COc1ccc(Br)cc1CN(C)S(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 40039884 PYTOQCZFDXVBOD-VXGBXAGGSA-N 407.330 2.244 0 40 HEAB COc1ccc([C@H](C)N(C)CC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)cc1 40057141 YRIQQSIPQIBSNW-GJZGRUSLSA-N 417.531 2.313 0 40 HEAB COc1ccc(C(=O)N2CCN(Cn3nc(C(F)(F)F)n(C)c3=S)CC2)cc1 40083008 PATTXINKYBIWQY-UHFFFAOYSA-N 415.441 2.394 0 40 HEAB C[C@@H]1CN(S(=O)(=O)CCNC(=O)c2occc2COc2ccccc2)C[C@@H](C)O1 40089318 LHXUFZRGJDQKNY-HZPDHXFCSA-N 422.503 2.027 0 40 HEAB CS(=O)(=O)NC[C@@H]1CCCN(C(=O)c2ccccc2SC[C@H]2CCCO2)C1 40122629 BBBYQVYMIIUGKN-JKSUJKDBSA-N 412.577 2.359 0 40 HEAB C[C@H]1C[C@H](C)CN(Cc2ccccc2CNC(=O)C2CCN(S(C)(=O)=O)CC2)C1 48310474 MWSJDPNBNNNLQJ-ROUUACIJSA-N 421.607 2.452 0 40 HEAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N[C@H](C(N)=O)c1cccc(Br)c1 58750352 JCLGMRLEWMVFLS-HNHYXYPQSA-N 405.248 2.320 0 40 HEAB Cc1c(C(=O)NCCN2CCN(Cc3ccccc3)CC2)nnn1-c1ccc(F)cc1 69926074 XGTXSIWGVUSOBD-UHFFFAOYSA-N 422.508 2.262 0 40 HEAB COC(=O)COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)OC)cc1 85878421 WCRYLWTUQGBFTO-FXAWDEMLSA-N 410.378 2.411 0 40 HEAB biogenic COc1ccc(CNC(=O)N2CC[C@H](S(=O)(=O)c3ccccc3)C2)cc1OC 96025425 LOCXOVPMMHCBOG-KRWDZBQOSA-N 404.488 2.462 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2cccc(F)c2)CC[C@]12CC[C@H](C(=O)NCC1CC1)O2 96261007 NQENNTWYTLOBHC-BOUXLOLZSA-N 410.511 2.300 0 40 HEAB Cc1cc(OC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc2oc(=O)ccc12 100912657 RGOVRFMRTVUKNG-YAYZSULASA-N 405.406 2.060 0 40 HEAB CN(c1ccc(OCC(=O)NCCOc2ccccc2Cl)cc1)S(C)(=O)=O 223137772 XSKCQLMYFPIBNL-UHFFFAOYSA-N 412.895 2.310 0 40 HEAB COc1ccccc1CN1CCC(O)(c2csc(CN3CCN(C)CC3)n2)CC1 225471895 TZZLELTZIDVWRG-UHFFFAOYSA-N 416.591 2.383 0 40 HEAB biogenic,in-vitro COc1cc(C=c2sc3nc(-c4ccccc4OC)nn3c2=O)ccc1OC(C)=O 254445012 NWAFDBLORIGYKO-UHFFFAOYSA-N 423.450 2.308 0 40 HEAB CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)[C@H](c1ccccc1)CN2C(=O)COCC(=O)O 257341621 ZLCQVKSIJWWVFG-BZSNNMDCSA-N 418.490 2.339 0 40 HEAB CCCCCn1c(O)nc2cc(C(=O)N3CCN(c4ncccn4)CC3)ccc2c1=O 390831138 PVPGBGMCCMGNDI-UHFFFAOYSA-N 422.489 2.045 0 40 HEAB COC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1C 408587105 BKVYOKQTDSOXIX-INIZCTEOSA-N 406.504 2.003 0 40 HEAB O=C(O)CN1C(=O)N/C(=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C1=O 408595362 WKLXVLFEGHZHBU-LICLKQGHSA-N 418.409 2.257 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C(C)=O)c3)CC2=O)c1 408644103 CZWDDNZNDWSHBW-INIZCTEOSA-N 410.426 2.433 0 40 HEAB CN(Cc1ccc(OCC(=O)NCCSc2ccccc2)cc1)S(C)(=O)=O 408706129 VQMLSLZNDQKLOO-UHFFFAOYSA-N 408.545 2.365 0 40 HEAB COc1cccc(-n2nc(C)c([C@H]3COCCN3C(=O)CCc3nc[nH]n3)c2C)c1 501182598 SGHBHOUVQJFLRX-GOSISDBHSA-N 410.478 2.149 0 40 HEAB CS(=O)(=O)c1ccc(CNC(=O)[C@@H]2[C@@H]3Cc4c(Br)cccc4[C@H]32)cn1 1177726675 ALXCBDYESUEKTA-KBRIMQKVSA-N 421.316 2.450 0 40 HEAB CS(=O)(=O)N1CCC[C@H](c2nnc3sc(-c4cc5ccccc5[nH]4)nn23)C1 1501040414 PWYMHKZXJSSMNS-LBPRGKRZSA-N 402.505 2.473 0 40 HEAB COc1ccc(OC)c(C(=O)N2C[C@@H]3CN(c4nc(C)nc5c4CCC5)C[C@H]3C2)c1 1888897545 REEIQIPMKICVAS-HOTGVXAUSA-N 408.502 2.499 0 40 HEAB CCn1cnc2c(N3C[C@@H]4CN(C(=O)c5cc(OC)ccc5OC)C[C@H]4C3)ncnc21 1888922091 NYEQBLKSRXPNND-HUUCEWRRSA-N 422.489 2.072 0 40 HEAB Cc1cc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc(N2CCOCC2)n1 1889118400 BFGIDNYZQVOESA-UHFFFAOYSA-N 408.428 2.362 0 40 HEAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCCCC3)cc2c1 893120 RFWQSKBMTSQZQE-PXNSSMCTSA-N 424.505 2.278 0 40 HEAB O=C(COc1ncnc2sc(-c3ccccc3)cc12)N[C@@H]1CCS(=O)(=O)C1 3553406 KIKVERMCSMCIPG-CYBMUJFWSA-N 403.485 2.040 0 40 HEAB O=C(CSC1=NS(=O)(=O)c2ccccc2N1)N1CCN(c2ccccc2)CC1 4306471 GNJWRXBZOWOZFJ-UHFFFAOYSA-N 416.528 2.239 0 40 HEAB Cc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1C 4323086 GHEQEQLERKIVBC-UHFFFAOYSA-N 419.522 2.324 0 40 HEAB COC(=O)c1c(NC(=O)Cn2nnc3ccccc3c2=O)sc2c1CC[C@H](C)C2 5462437 XOROYNSFKJRECF-NSHDSACASA-N 412.471 2.403 0 40 HEAB CCOc1ccccc1C(=O)N[C@@H](C(=O)OCC(=O)NCC(F)(F)F)C(C)C 6618082 VBOGGOIBKYFKHM-OAHLLOKOSA-N 404.385 2.061 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccncc2)cc1Cl 7375508 VILUYYIRTDIFCT-UHFFFAOYSA-N 411.911 2.461 0 40 HEAB COc1ccc(C(=O)NCc2cccnc2)cc1S(=O)(=O)NCc1ccccc1 7468794 BYPWYTCQVBYLEQ-UHFFFAOYSA-N 411.483 2.499 0 40 HEAB COc1cccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)c1 7881557 SYUGOEPRYGIQAP-OAHLLOKOSA-N 413.426 2.491 0 40 HEAB CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 8876272 XDWSCOYZQNIZKJ-RTBURBONSA-N 423.469 2.089 0 40 HEAB biogenic CS(=O)(=O)N1CCCc2cc(C(=O)CSc3nnnn3C3CCCC3)ccc21 9336650 HSIFXQIKOUEUEP-UHFFFAOYSA-N 421.548 2.475 0 40 HEAB COC(=O)c1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1 9416508 TYEMUYOJOKFWFW-UHFFFAOYSA-N 421.388 2.147 0 40 HEAB Cc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)n1 9468877 JWHJWKAUKYUPNN-JOCHJYFZSA-N 415.457 2.399 0 40 HEAB COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@@H](c2cccc(F)c2)n2nnnc2N1 10232293 VXPZIPSQCNVDDT-QGZVFWFLSA-N 409.377 2.146 0 40 HEAB O=C1NC2(CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1CCc1ccccc1 11694165 JMUCGAPEMFGBCU-UHFFFAOYSA-N 413.499 2.004 0 40 HEAB Cc1cccc(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c1C 11904092 DBLLYZYWBYOIDC-CYBMUJFWSA-N 408.501 2.417 0 40 HEAB CC(C)c1cc(C(=O)NCCc2nc3ccccc3[nH]2)nn1[C@@H]1CCS(=O)(=O)C1 11906192 YNWGBZITWYSCNI-CQSZACIVSA-N 415.519 2.215 0 40 HEAB O=C(COc1ccc(-c2cc3ccccc3oc2=O)cc1)N[C@H]1CCS(=O)(=O)C1 12391110 VOJLEQZHSLSXPI-INIZCTEOSA-N 413.451 2.142 0 40 HEAB COc1ccc(NC(=O)Cc2ccc(OC)c(OC)c2OC)cc1NS(C)(=O)=O 12526012 ZTAGAOJHWLLIFQ-UHFFFAOYSA-N 424.475 2.274 0 40 HEAB Cc1ccc(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)cc1C 12626966 PTNGOBDFKCNSRN-UHFFFAOYSA-N 402.516 2.395 0 40 HEAB CC(C)[C@H](CNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCOCC1 12728314 FQLBEHZPJHIPDZ-NRFANRHFSA-N 420.513 2.472 0 40 HEAB O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1cccc(Cl)c1 13039983 LFOLAQMMLFWFLJ-IBGZPJMESA-N 415.877 2.263 0 40 HEAB COC(=O)c1cc(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)cc(C(=O)OC)c1 13078564 JOFHNZLTCZVVIY-UHFFFAOYSA-N 421.427 2.078 0 40 HEAB COc1ccccc1[C@H](c1nnnn1C(C)C)N1CCN(C(=O)c2ccco2)CC1 15935717 TUKLOUBPLVLSIF-LJQANCHMSA-N 410.478 2.403 0 40 HEAB COc1ccc(OC)c(-c2csc(NC(=O)[C@@H]3CCCN3S(C)(=O)=O)n2)c1 16847863 KBLJAJXGCUJHBK-AWEZNQCLSA-N 411.505 2.190 0 40 HEAB Cc1csc([C@H](Cc2cccs2)NC(=O)[C@@H]2CC(=O)N(CCN(C)C)C2)n1 19240028 HPGFJRATKNEXLP-ZBFHGGJFSA-N 406.577 2.323 0 40 HEAB CC(=O)N1CCC[C@@H]1c1nc(CN(C)CC(=O)NC2CCCCC2)cc(N(C)C)n1 19760222 LMHLFWKBNBAIPE-LJQANCHMSA-N 416.570 2.107 0 40 HEAB O=C(C[C@]1(O)C(=O)N(CN2CCOCC2)c2ccccc21)c1ccccc1Cl 19991229 CKEGFNDPIFRAEJ-OAQYLSRUSA-N 400.862 2.437 0 40 HEAB Cc1ccc(C2(CN(CCN(C)C)[C@H]3CS(=O)(=O)C[C@@H]3O)CCCCC2)cc1 22026462 XZXRQGSCOGNBPP-SFTDATJTSA-N 408.608 2.218 0 40 HEAB CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NCCSCc2ccccc2Cl)C1 22514774 HNCOJGXWNWASQD-AWEZNQCLSA-N 420.000 2.208 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)NCc1ccc(Br)s1 25473928 RLSDIAXFRBFBAM-QMMMGPOBSA-N 422.326 2.099 0 40 HEAB COc1ccc(CCN(C)S(=O)(=O)c2ccc(CNC(C)=O)s2)cc1OC 32718977 PDJSUDLWVUDTJT-UHFFFAOYSA-N 412.533 2.265 0 40 HEAB O=C(NCC(=O)N1CCN(Cc2ccccc2F)CC1)NCc1ccc(F)cc1 32879006 XTGZTXAKOJWXES-UHFFFAOYSA-N 402.445 2.108 0 40 HEAB COc1cc(C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)ccc1OCC(=O)N1CCOCC1 34867714 WUSPYDMGPHPJMD-JFIYKMOQSA-N 404.507 2.487 0 40 HEAB CN1[C@@H](CCC(=O)NCc2cccs2)CNC(=O)[C@@H]2[C@H]1CCN2CC(C)(C)C 35442462 ONFVXTCJQMHIDY-WDYCEAGBSA-N 406.596 2.064 0 40 HEAB biogenic,in-vitro COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1 35843300 MTVSVMQSCBDJGH-UHFFFAOYSA-N 424.457 2.252 0 40 HEAB CC(=O)Nc1cccc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1 38757081 QLADLUIDGGOGJX-UHFFFAOYSA-N 417.487 2.059 0 40 HEAB C[C@@H](Cn1ccnc1)NC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 40092459 NQMHAIWZWGQDEI-AWEZNQCLSA-N 404.517 2.242 0 40 HEAB COCCn1nc(C(=O)NCc2ccc(OCCC(C)C)c(OC)c2)ccc1=O 40108205 IUPCQGNEBXOEMJ-UHFFFAOYSA-N 403.479 2.253 0 40 HEAB CC[C@@H](C)NC(=O)Cn1nc2c(-c3nc(-c4cccc(C)c4)no3)cccn2c1=O 57494782 XEPHEIDDQYIWCH-CQSZACIVSA-N 406.446 2.436 0 40 HEAB O=C(Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O)NC1CCCC1 57504228 XHMHELMTSINCHL-UHFFFAOYSA-N 422.420 2.411 0 40 HEAB COc1ccc(N(C)C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cn1 57994693 UTPOROBJEFEXRC-UHFFFAOYSA-N 401.444 2.438 0 40 HEAB Cc1ccc(C)c(NC(=O)Cn2cc(S(=O)(=O)N3CCCCC3)ccc2=O)c1 65237387 LEWFIPHXDAUFNC-UHFFFAOYSA-N 403.504 2.278 0 40 HEAB CCOC(=O)c1cnn(-c2cccc(NC(=O)N[C@H](C)CN3CCCC3=O)c2)c1C 65565404 JPULASDREPKGAT-CQSZACIVSA-N 413.478 2.490 0 40 HEAB C[C@H](NC(=O)N1CCN(c2ccccn2)CC1)C(=O)NCc1ccccc1Cl 71280792 WSTXQDYRUOCBQW-HNNXBMFYSA-N 401.898 2.272 0 40 HEAB COc1ccc(CN2CCc3c(O)nc(N4C[C@@H](C)O[C@H](C)C4)nc3C2)cc1O 72347250 CCSJXANYSZECEG-ZIAGYGMSSA-N 400.479 2.068 0 40 HEAB COc1ccc(CCC(=O)N2CCN(C)C[C@H](Cc3cc(N(C)C)ncn3)C2)cc1 72355156 GIIDSHXDKUREQZ-IBGZPJMESA-N 411.550 2.117 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N[C@@H](C)c1ccccc1 95482531 DFMLCRJJZLOZAE-KRWDZBQOSA-N 401.532 2.422 0 40 HEAB O=S(=O)(NC1CCN([C@H]2CCC[C@@H]2O)CC1)c1cccc(Br)c1 95972954 XCXUIZRCIGPAOO-HOTGVXAUSA-N 403.342 2.105 0 40 HEAB CCOC(=O)c1cnc(S[C@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)nc1N 100118968 DHQJRNSUUXHNDN-LBPRGKRZSA-N 406.851 2.313 0 40 HEAB COc1cccc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@H]2C(C)=O)c1 100936267 LQJZWAHPFFJHKO-JUDJXVQYSA-N 420.490 2.284 0 40 HEAB COC(=O)CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O 106744040 SPBKYLYKQSQUHC-YHYXMXQVSA-N 419.196 2.206 0 40 HEAB CC(=O)OC[C@@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 123407194 JFWNIXUMAYPUCO-KYVQEGRSSA-N 410.551 2.016 0 40 HEAB COC(=O)c1cc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)ccc1Cl 223670441 JHQHQXGVGGJSOG-UHFFFAOYSA-N 403.865 2.331 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)OC)c2)s1 224262638 GJOWTXPVMPWTNW-UHFFFAOYSA-N 404.857 2.127 0 40 HEAB COc1ccc(CN2C[C@@H]3CN(C(=O)C4CCOCC4)CCN3C(C)(C)C2)cc1 253403734 QJQSUTHQUMYQQK-HXUWFJFHSA-N 401.551 2.229 0 40 HEAB biogenic,in-vitro O=C(O)CN(Cc1ccccc1)C(=O)[C@@H]1OCC(=O)N[C@@H]1c1ccc(Cl)cc1 257319257 VRNUOJNZGZONNF-RTBURBONSA-N 402.834 2.010 0 40 HEAB CS(=O)(=O)N1CCCC[C@H]1c1nnc(C2CCN(Cc3ccccn3)CC2)o1 257327935 XDKZWLOZVXSCCN-KRWDZBQOSA-N 405.524 2.331 0 40 HEAB CNC(=O)[C@]1(c2ccccn2)CCCN(CC(=O)Nc2ccc(OC(F)F)cc2)C1 257332047 XVMVJGFHDOTFRL-OAQYLSRUSA-N 418.444 2.401 0 40 HEAB CC(=O)N1CCN([C@@H]2CC[C@@H](N(C)C(=O)c3cc4cc(Cl)ccc4o3)[C@H]2O)CC1 257336595 YPDSSTLSADNEEJ-MBOZVWFJSA-N 419.909 2.214 0 40 HEAB COc1ccc(NC(=O)C(=O)NCC(=O)Nc2ccc(Br)cc2)cc1 408552331 LZCCOZOGDKYRBR-UHFFFAOYSA-N 406.236 2.151 0 40 HEAB O=C(CN1CCCN(S(=O)(=O)C2CC2)CC1)Nc1cccc(C(F)(F)F)c1 518131604 FQPTUDWKYRPZTM-UHFFFAOYSA-N 405.442 2.144 0 40 HEAB COc1ccc(C(=O)NCCN2c3ccccc3N(C3CC3)S2(=O)=O)cc1F 585147592 AFPIFKDZEDJTRY-UHFFFAOYSA-N 405.451 2.298 0 40 HEAB COc1ccc(Br)c(C(=O)N2[C@H]3CC[C@H]2CC2(C3)CN(C)C(=O)CO2)c1 1888869626 VJLYWRKNWKHMFL-STQMWFEESA-N 423.307 2.452 0 40 HEAB C[C@@H]1CN(C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)C[C@@H](C)O1 4601032 FYWRIPKOIHVSAY-QZTZHPFYSA-N 421.497 2.312 0 40 HEAB CCOc1ccc(-n2c(C)c(C)n3c4c(=O)n([C@H](C)C(C)=O)c(=O)n(C)c4nc23)cc1 4912160 ZOXXKGFOZHDROK-CQSZACIVSA-N 423.473 2.304 0 40 HEAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)N(C)c1ccccc1 5229164 SMSUHTKXUBBHSQ-OAHLLOKOSA-N 421.544 2.246 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)NC2CC2)Cc2ccccc2)c1 6145669 NLZQTZPKTQGDQG-UHFFFAOYSA-N 404.488 2.173 0 40 HEAB C[C@@H](OC(=O)c1ccccc1NCCO)C(=O)N1c2ccccc2NC(=O)C1(C)C 7132366 OXSSINTZHMGWGV-CQSZACIVSA-N 411.458 2.400 0 40 HEAB COc1ccc(Cn2nnnc2SCC(=O)N2CCC(c3ccccc3)=N2)cc1 8325634 UHYIHUAHSHZSCR-UHFFFAOYSA-N 408.487 2.459 0 40 HEAB COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2nccs2)n1C 9262458 LAIOXQFYMWFUKN-UHFFFAOYSA-N 418.504 2.192 0 40 HEAB C[C@@H](NC(=O)CSc1nnnn1-c1ccc(O)cc1)c1ccc2c(c1)OCCO2 9495029 FQYFPINRJHUWFT-GFCCVEGCSA-N 413.459 2.109 0 40 HEAB CCCn1c(N)c(C(=O)CSc2nnc(Nc3ccccc3)s2)c(=O)[nH]c1=O 9882282 XBOVVNQWSLVBGU-UHFFFAOYSA-N 418.504 2.099 0 40 HEAB Cn1c(=O)c2c(n(C)c1=O)n1c(-c3ccccc3)nnc1n2Cc1ccc(Cl)cc1 10969252 FQLDTAMFSHLTRD-UHFFFAOYSA-N 420.860 2.450 0 40 HEAB O=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)NC[C@H]1CCCO1 11498988 GWGFOIQIHUXILD-LLVKDONJSA-N 410.879 2.123 0 40 HEAB CCOc1ccc(C(=O)N[C@@H](C(=O)NCc2nnc3n2CCCCC3)C(C)C)cc1 11542365 DMERMPKVULZMPJ-HXUWFJFHSA-N 413.522 2.474 0 40 HEAB C[C@@H](C(=O)N1CCC[C@]2(C1)NC(=O)c1ccccc1O2)c1n[nH]c(=O)c2ccccc12 12183849 UWYFICQUAHVAPV-FATZIPQQSA-N 418.453 2.168 0 40 HEAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCCCN2CCCC2=O)cc1 12791731 AKDQPXCZLNLFPV-UHFFFAOYSA-N 404.470 2.436 0 40 HEAB COc1cc(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)c(OC)cc1Cl 12996287 SJYNLIURUKVVCM-INIZCTEOSA-N 403.866 2.208 0 40 HEAB CSCc1nnc(SCC(=O)NCC2(N3CCOCC3)CCCCC2)o1 13022087 HSCJFCWBAYSZFA-UHFFFAOYSA-N 400.570 2.176 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(OC)c(OC)c2)Oc2ccccc21 13679198 QCXZISOABFOTLH-SFHVURJKSA-N 406.460 2.260 0 40 HEAB COc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 14070775 QHCDWPBFVBGYRU-IYBDPMFKSA-N 418.515 2.423 0 40 HEAB COc1ccc(NC(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c(OC)c1 15842974 LUHVNVHLFSQPOM-GFCCVEGCSA-N 404.444 2.269 0 40 HEAB CCn1cc(S(=O)(=O)N2CCO[C@H](c3nc(-c4ccccc4C)no3)C2)c(C)n1 19524668 FCMQFAMZWCOMBB-INIZCTEOSA-N 417.491 2.332 0 40 HEAB O=S1(=O)CC[C@@H](N2CCN(Cc3c(-c4ccccc4)nc4sccn34)CC2)C1 22798822 BFIWUHQDUSHRNF-QGZVFWFLSA-N 416.572 2.368 0 40 HEAB Cc1cc(C)c(NC(=O)CNC(=O)CN2CCN(Cc3ccccc3)CC2)c(C)c1 22931379 QTXJICKVUHMMMS-UHFFFAOYSA-N 408.546 2.484 0 40 HEAB COc1ccc(N2C(=O)NC(=O)/C(=C(/C)NCC3CCC(C(=O)O)CC3)C2=O)cc1 25178405 NOFZLWRGZLAVMQ-SFQUDFHCSA-N 415.446 2.033 0 40 HEAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CCN(CCO)CC1 25638161 TWOVKBYRAVLDAY-UHFFFAOYSA-N 420.513 2.357 0 40 HEAB CCn1c(=O)n(CN2CCc3sccc3C2)c2cc(S(=O)(=O)N(C)C)ccc21 26554265 CWVPCXYLWXCHAO-UHFFFAOYSA-N 420.560 2.151 0 40 HEAB CC(C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(C(F)(F)F)cc1 32074402 LILMKBYXEXFSKA-KBPBESRZSA-N 421.441 2.155 0 40 HEAB CCn1ccc(-c2cc(C(=O)Nc3ncnc4c3cnn4C)c3c(C)noc3n2)n1 36617969 AHGBNKTYYIVZOB-UHFFFAOYSA-N 403.406 2.344 0 40 HEAB CC(C)Cn1c(=O)c2ccccc2n(CC(=O)Nc2ccc3c(c2)OCCO3)c1=O 40478614 OSLLAEBJQRFVLN-UHFFFAOYSA-N 409.442 2.229 0 40 HEAB COC(=O)c1ccc([C@H]2CC(O)=Nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc1 71283032 CCEMEOOKAMMDNL-LSDHHAIUSA-N 403.460 2.461 0 40 HEAB C[C@H](NC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1)c1ccccc1 95482175 GXGGFWXTVBACLF-KRWDZBQOSA-N 401.532 2.255 0 40 HEAB O=C1CCCN1CCCC(=O)N1CCC[C@@H]1c1cc2nc3c(c(O)n2n1)CCCC3 100139308 GPYDGFBCPAYQTK-GOSISDBHSA-N 411.506 2.380 0 40 HEAB CCOc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cccc(OC)c4)[C@H]3C2=O)cc1 101166210 IWGMNONXXUIIGH-RBUKOAKNSA-N 423.429 2.026 0 40 HEAB COCCCNC(=O)c1ccccc1NS(=O)(=O)c1cc(OC)ccc1OC 223677253 YSKWLQSFPYSHSQ-UHFFFAOYSA-N 408.476 2.271 0 40 HEAB CC(=O)N1CCc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccccc4)no3)ccc21 223913921 VXYPWSIKZDQORD-UHFFFAOYSA-N 412.471 2.466 0 40 HEAB COc1cc(CNC(=O)CN(C)S(=O)(=O)c2ccccc2)ccc1OC(C)C 225256731 OVQOHBQSEHXWCX-UHFFFAOYSA-N 406.504 2.419 0 40 HEAB COc1cccc(OC)c1CNC(=O)CN(C)S(=O)(=O)c1cc(C)ccc1C 225927851 KHPPDJQISOTCFH-UHFFFAOYSA-N 406.504 2.258 0 40 HEAB O=C(NCc1ccc2c(c1)CCCO2)[C@H]1[C@H]2C=C[C@@]3(CN(C4CCCC4)C(=O)[C@H]13)O2 247478028 HYGNWPDSOIOGPV-XBJMDHIQSA-N 408.498 2.352 0 40 HEAB C[C@@H]1CN(c2ncc3c(n2)[C@]2(CCN(Cc4nccs4)C2)COC3)C[C@@H](C)O1 253602443 BMXZIRGMECJYSX-SXGZJXTBSA-N 401.536 2.221 0 40 HEAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@H]2c2ccc(CNC(C)=O)cc2)cc1 257261026 LFLMWHWCPKWNEF-XZOQPEGZSA-N 409.530 2.335 0 40 HEAB COC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl 408593818 OJJCUUPPGHEJNE-GFCCVEGCSA-N 404.916 2.091 0 40 HEAB CCn1cc(CN2C[C@@H](C(=O)NCc3cc(F)cc(F)c3)C[C@H]3OCC[C@H]32)cn1 585108712 GYQXZUXPJNQOQD-PWIZWCRZSA-N 404.461 2.477 0 40 HEAB CN(C)c1ncc2c(n1)CC[C@@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C2 585150215 GSWHEIHLDXEFRR-GFCCVEGCSA-N 400.426 2.397 0 40 HEAB COc1cccc(CNC[C@@]2(O)CN(C(=O)c3ccc(Cl)cc3)CC[C@@H]2O)c1 585284328 JTIFHDLIHALDKA-PZJWPPBQSA-N 404.894 2.076 0 40 HEAB C[C@@H](NC(=O)C(F)(F)c1ncccc1Br)C(=O)NCC(F)(F)F 1125331203 XWVIMYTYZVVPEC-ZCFIWIBFSA-N 404.133 2.119 0 40 HEAB CN(C(=O)c1cn(C)nc1C(F)F)C1CN(c2ccc3nnc(C4CCC4)n3n2)C1 1565523467 NXNNUARFRWRFEM-UHFFFAOYSA-N 416.436 2.024 0 40 HEAB CN(CCc1ccccn1)C(=O)CN1Cc2ccccc2NC2(CCNCC2)CC1=O 2037988856 LQRWCJNIVWDQEJ-UHFFFAOYSA-N 421.545 2.049 0 40 HEAB O=S(=O)(NC[C@H]1CCCO1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 815547 RWICLKACKWPWBV-OAHLLOKOSA-N 414.480 2.084 0 40 HEAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)C)cc2)n1 2137043 PLORBEBBDBRJME-UHFFFAOYSA-N 407.521 2.363 0 40 HEAB CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 2617334 YPCRKKZNXAHKAO-UHFFFAOYSA-N 423.425 2.268 0 40 HEAB CCOC(=O)C1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cc(OC)ccc23)CC1 5091784 QYPCUOASWDORMQ-UHFFFAOYSA-N 417.462 2.177 0 40 HEAB O=C(NCc1cccs1)C(=O)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 5340096 FOMOBAVZZXGKFS-UHFFFAOYSA-N 413.908 2.196 0 40 HEAB Cc1ccc(-c2csc3ncn(CC(=O)N(C)CC(=O)NC(C)C)c(=O)c23)cc1 7061098 DGKCUSZPLGUMKQ-UHFFFAOYSA-N 412.515 2.416 0 40 HEAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccccc2OC)cc1 7070740 USHFZWRIBVBVOF-OAHLLOKOSA-N 406.504 2.467 0 40 HEAB CC[C@H](C)N(C(=O)CSc1nnc(C2CC2)n1C1CC1)[C@H]1CCS(=O)(=O)C1 7904079 SMCJTQDMDOZCSM-WFASDCNBSA-N 412.581 2.397 0 40 HEAB O=C([C@H](Sc1nnnn1Cc1cccs1)c1ccccc1)N1CCOCC1 8075761 WYQVTJRVWFSYGT-MRXNPFEDSA-N 401.517 2.475 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1cc(C(=O)O)cs1 8725735 RSYXVTUJVJPJHA-UHFFFAOYSA-N 401.418 2.051 0 40 HEAB CCc1ccccc1NC(=O)Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21 9001239 HMGAKIQVJATPIZ-UHFFFAOYSA-N 415.453 2.203 0 40 HEAB O=C(NC[C@@H](O)c1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 9184379 NBXCRQOYDBKEON-VQIMIIECSA-N 406.479 2.076 0 40 HEAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cn1nnc2ccccc2c1=O 9737565 NCMNOQWZFUUKMC-UHFFFAOYSA-N 411.421 2.245 0 40 HEAB CCC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)Nc1cccc(F)c1)C2=O 10132476 LGRZGEQDAXKHLO-UHFFFAOYSA-N 405.426 2.198 0 40 HEAB COc1ccc(N2CCn3c2nnc(C(=O)NCc2ccc(Cl)cc2)c3=O)cc1 12233953 SABANNGLXBQMGR-UHFFFAOYSA-N 411.849 2.382 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCN([C@@H](C)C(=O)NCc3ccccc3)CC2)cc1 12786488 HANDZZPKVCQYPS-IBGZPJMESA-N 415.559 2.396 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccsc3)CC2)c1 13002348 QFIOZJYMZDNKFD-ZZXKWVIFSA-N 422.528 2.312 0 40 HEAB Cn1c(CCNC(=O)[C@H]2CCCO2)nc2cc(NC(=O)COc3ccccc3)ccc21 13690038 LDANPPYUKIMKEC-HXUWFJFHSA-N 422.485 2.429 0 40 HEAB Cc1cc(OCC(=O)N2CCN(c3ccc4nnc(C)n4n3)CC2)ccc1Cl 13700477 LUKNIRGOMSMCBE-UHFFFAOYSA-N 400.870 2.122 0 40 HEAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)NC[C@H](c1ccco1)N1CCCC1 14047937 UIDHVTZQVLLNLG-LJQANCHMSA-N 424.501 2.090 0 40 HEAB C[C@H]1C(=O)N(CN2CCN(C(=O)OC(C)(C)C)CC2)C(=O)N1c1ccc(F)cc1 14197682 YHDAHCPFIHKMAJ-AWEZNQCLSA-N 406.458 2.493 0 40 HEAB CCn1ncc(S(=O)(=O)N2CCC3(CC2)OCCc2cnc(C(C)C)nc23)c1C 19524004 HIQZOBIBKFRVGV-UHFFFAOYSA-N 419.551 2.378 0 40 HEAB COc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCOCC3)c(=O)[nH]c2c1 19563820 NBYFIEXJUVLGIK-FQEVSTJZSA-N 424.505 2.450 0 40 HEAB COc1ccc(CCCNC(=O)CN(c2ccccc2)S(C)(=O)=O)cc1OC 22326519 KSJFCVNVIOZUPJ-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB CN1CCN([C@@H](CNC(=O)c2ccc(CS(C)(=O)=O)cc2)c2cccs2)CC1 22804852 ADQBUOMFKUISNK-SFHVURJKSA-N 421.588 2.011 0 40 HEAB CCn1cc(C(=O)NCC2(N3CCOCC3)CCCCC2)c(=O)c2ccc(C)nc21 23989535 WNXCAGCQOBOQMO-UHFFFAOYSA-N 412.534 2.490 0 40 HEAB CCOc1cc2c(cc1COC(=O)c1cc(S(N)(=O)=O)ccc1OC)O[C@@H](C)C2 24710193 XKZLKKIJEOBKGL-LBPRGKRZSA-N 421.471 2.422 0 40 HEAB O=C1c2ccccc2C(=O)N1C[C@@H](O)CN1c2cccc3cccc(c23)S1(=O)=O 25118780 BOIGFPVNAQCNPR-CQSZACIVSA-N 408.435 2.006 0 40 HEAB Cc1cc(N2CCN(C)CC2)ccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 25784922 JRUPAYMUOJZFSI-UHFFFAOYSA-N 403.504 2.319 0 40 HEAB COc1ccc(NC(C)=O)cc1S(=O)(=O)NC[C@H](C)N1CCc2ccccc21 26847942 ZZZGGEURMNZXQU-AWEZNQCLSA-N 403.504 2.383 0 40 HEAB O=C1[C@H](CCC(=O)N2CCc3ccccc32)N=C(O)N1Cc1ccc2c(c1)OCO2 32102627 PMPZNQIEDMGCTR-INIZCTEOSA-N 407.426 2.410 0 40 HEAB CC(C)(C)OC(=O)N1CCN(C(=O)NCc2ccc(Cn3cncn3)cc2)CC1 32889780 DODGMKYBTZUKKU-UHFFFAOYSA-N 400.483 2.089 0 40 HEAB CCCc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)NC3CCCC3)CC2)cc1 36384125 ZHXBFXPJNMHBOI-KRWDZBQOSA-N 407.580 2.393 0 40 HEAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1ccc(F)c(F)c1 36451981 PNOOHYIWDLELQB-UHFFFAOYSA-N 409.458 2.051 0 40 HEAB O=C(CCN1CCO[C@H](c2ccc(Cl)cc2)C1)N1CCN(c2ncccn2)CC1 40153715 SMGGOSWQPBTCBD-IBGZPJMESA-N 415.925 2.242 0 40 HEAB C[C@H]1CN(C[C@@H]2CCCN2C(=O)CCNC(=O)c2ccc(F)cc2F)C[C@@H](C)O1 48332004 ZOCBTAFRCADCIU-UXLLHSPISA-N 409.477 2.185 0 40 HEAB CC[C@H](C)[C@H](NC(=O)Cn1nc(-c2ccc(Br)cc2)ccc1=O)C(=O)O 71328783 VBUROAZMUCPPDO-GTNSWQLSSA-N 422.279 2.288 0 40 HEAB O=C(Cc1csc(NC(=O)c2ccccc2)n1)OCCNC(=O)c1cccnc1 72289711 BPGUAOXXEMZIIU-UHFFFAOYSA-N 410.455 2.306 0 40 HEAB CCn1nc(C)c(CCC(=O)N2CCC3(CC2)NC(=O)c2cccnc2N3C)c1C 72347122 BXIMMYMTUDAVQI-UHFFFAOYSA-N 410.522 2.046 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(C(=O)NC[C@H](O)COc2cccc(C)c2)c1 78698814 QNBLLTXCBYFFFZ-SFHVURJKSA-N 420.531 2.195 0 40 HEAB CCN1CC[C@@]2(C(=O)N3CCOCC3)CCN(C(=O)Nc3ccccc3)CC[C@@H]12 96145325 ODAZJYCKYQZFHU-DENIHFKCSA-N 400.523 2.254 0 40 HEAB CN(CCCNC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C)c1ccccc1 219245383 TXGHBKUZBUERIW-UHFFFAOYSA-N 422.526 2.081 0 40 HEAB COC(=O)CN(c1ccc(F)cc1F)S(=O)(=O)c1ccc(OC)c(OC)c1 224808691 ITNJRFZEKMGUMR-UHFFFAOYSA-N 401.387 2.350 0 40 HEAB CCCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)s1 225572285 PTLPRAJABGMJLZ-UHFFFAOYSA-N 408.556 2.287 0 40 HEAB Cc1nn(C)cc1C(=O)N1CCO[C@@H](c2cc(CCOc3ccc(F)cc3)[nH]n2)C1 257263722 LRDSSEXAIORJNW-HXUWFJFHSA-N 413.453 2.426 0 40 HEAB Cc1ccn(CCC(=O)N2CCO[C@@H](c3cccc(-c4ccc(C(N)=O)cc4)n3)C2)n1 257274174 NJWHEAKLLAMQPN-OAQYLSRUSA-N 419.485 2.343 0 40 HEAB COc1ccc(N2C[C@H]3C[C@]3(C(=O)Nc3ccc(OC)cc3OC)S2(=O)=O)cc1 260832592 KSKISHDSYPJHBV-XCLFUZPHSA-N 418.471 2.260 0 40 HEAB COc1ccc(NC(=O)c2nnc3n2C[C@H]2CN(C(=O)c4ccoc4C)C[C@@H]2C3)cc1 306141023 VJFFTEKZHQQLAN-LSDHHAIUSA-N 421.457 2.385 0 40 HEAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)NCCCn3ccnc3)C2)c(C)c1 408596987 VMKHEFBYRNNNFS-IBGZPJMESA-N 418.563 2.416 0 40 HEAB Cc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1NC(=O)c1ccccc1 408618477 GMPXBJKSLCYGAX-UHFFFAOYSA-N 417.531 2.248 0 40 HEAB CS(=O)(=O)c1cccc(Br)c1N1CCOCC2(CCOCC2)C1 561269445 QNLJFUXKKFQFQO-UHFFFAOYSA-N 404.326 2.486 0 40 HEAB C[C@@H]1Cc2c[nH]nc2[C@H](C(=O)N(C)CCN(C)C(=O)[C@@H]2C[C@@H](C)Cc3c[nH]nc32)C1 646686262 LNWHLEHSZXNZPC-LTCOOKNTSA-N 412.538 2.082 0 40 HEAB O=C(Cn1ncn2nccc2c1=O)N1CCC[C@@H]1c1ccccc1Br 674813674 SVNKBLJNJFNWTH-CQSZACIVSA-N 402.252 2.017 0 40 HEAB CS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCCO3)cc1F 676352071 WKWWRHHMEXUDSN-UHFFFAOYSA-N 416.452 2.159 0 40 HEAB Cc1cn2nc(OCC3CCN(S(=O)(=O)c4c(C)noc4C)CC3)ccc2n1 1888908450 WWMYVMYAPTZOFD-UHFFFAOYSA-N 405.480 2.122 0 40 HEAB O=c1[nH]c2cc3c(cc2cc1CN(CCO)C(=S)Nc1ccccc1)OCCO3 891134 RHMUOSXZFGSMFC-UHFFFAOYSA-N 411.483 2.491 0 40 HEAB CC(C)CCNC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 2652287 OEVGCPJXBJEQAP-UHFFFAOYSA-N 408.476 2.077 0 40 HEAB COc1ccc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 2657388 RXCXDRFQPMDCQE-UHFFFAOYSA-N 418.471 2.275 0 40 HEAB C[C@H]1C[C@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)C1 4930041 HTSCBTZKVJGAOL-GJZGRUSLSA-N 413.497 2.099 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)cc1C 4988300 HYACOBXYMYFOMH-UHFFFAOYSA-N 418.563 2.348 0 40 HEAB CCN(C(=O)CSC1=Nc2ccccc2[C@H]2CC=NN12)[C@H]1CCS(=O)(=O)C1 6779594 ZKCKHGGIGUAFKK-XJKSGUPXSA-N 406.533 2.189 0 40 HEAB CCN(CC)C(=O)[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1OC)c1ccccc1 7188621 OWLJGTFQPACUBN-GOSISDBHSA-N 420.487 2.109 0 40 HEAB Cc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1C1CC1 7617283 VVXCTEYHEPQIDZ-UHFFFAOYSA-N 421.548 2.437 0 40 HEAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(O)ccc2[N+](=O)[O-])C1=O 8088153 SZDSGYDBCYPELB-MHWRWJLKSA-N 410.386 2.394 0 40 HEAB CS(=O)(=O)NCCc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1 8848172 QWQFMTYSOZQCCE-UHFFFAOYSA-N 415.559 2.304 0 40 HEAB O=C(CCN1C(=O)S/C(=C/c2cccc(Cl)c2)C1=O)N[C@@H]1CSC[C@@H]1O 8990360 SPFOHNZDMGQMDX-DNLHMGNTSA-N 412.920 2.359 0 40 HEAB CCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(Br)cc1)C1=C(COC1=O)N2 9222801 JWBXVOPRPYNQAT-LBPRGKRZSA-N 418.247 2.077 0 40 HEAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1)N1CCCCC1 9303907 DVIDJWVNGTWCPW-KRWDZBQOSA-N 419.547 2.227 0 40 HEAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCC(NS(C)(=O)=O)CC1 10044425 XKJCBYNJBYNZPC-UHFFFAOYSA-N 402.582 2.303 0 40 HEAB COC(=O)C1=C(C)N(C(C)C)C(=O)[C@]1(NC(=O)c1ccccc1OC)C(F)(F)F 12402652 AZVZCHHOUNOVIQ-SFHVURJKSA-N 414.380 2.424 0 40 HEAB O=C(NCCCOCC1CC1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12796738 AAXVIUANGNIBNL-UHFFFAOYSA-N 416.490 2.298 0 40 HEAB COc1ccc(N(CC(=O)NCCCc2ccccc2)S(C)(=O)=O)c(OC)c1 13646949 UVXAUTTYKGIQCK-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB COc1ccccc1C1(CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)CCOCC1 16975580 HEXVGMSFAIQABK-UHFFFAOYSA-N 412.442 2.227 0 40 HEAB CCN1CCN([C@@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1 19527930 GHEVQZAESYHLBB-IBGZPJMESA-N 409.538 2.305 0 40 HEAB COc1ccccc1S(=O)(=O)N(C)Cc1cc(N(C)C)nc([C@H]2CCCCN2)n1 19709872 DUHVMPMLJZFEKS-MRXNPFEDSA-N 419.551 2.187 0 40 HEAB COCC(=O)NCc1cnc2cc(C)nn2c1C1CCN(Cc2ccncc2)CC1 19743676 TVFWNPWAOUEOEE-UHFFFAOYSA-N 408.506 2.075 0 40 HEAB CCN(CC)S(=O)(=O)N1CC[C@H](c2cc(C(=O)N(C)C)c3ccccc3n2)C1 19761492 DLLNJPOTJGYCSF-HNNXBMFYSA-N 404.536 2.313 0 40 HEAB Cc1cccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)N2CCOCC2)c1 19819984 SFPZLNCMQGCSMC-LJQANCHMSA-N 418.515 2.118 0 40 HEAB CN(CCCNC(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O)c1ccccc1 22873008 YXQVNCPMRYEQML-JOCHJYFZSA-N 412.465 2.235 0 40 HEAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O 23873330 AIKMYTZBSHWPOL-HSZRJFAPSA-N 417.469 2.298 0 40 HEAB Cc1cccc(C)c1OCC(=O)N1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21 24282580 ONQRUCYIPYAGRE-HXUWFJFHSA-N 410.470 2.335 0 40 HEAB O=C(NC1CCN(C[C@H](O)COCc2ccc3c(c2)OCO3)CC1)c1ccccc1 25304998 YLNGEKALWJWYIM-FQEVSTJZSA-N 412.486 2.187 0 40 HEAB CNS(=O)(=O)c1ccc(NC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 26628225 PBFLJSLPLGHAKM-JHMRYYBSSA-N 419.547 2.254 0 40 HEAB COc1cc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)ccc1OCC(N)=O 29268189 ILRYUXCRBUQPMZ-UHFFFAOYSA-N 408.458 2.455 0 40 HEAB COCCCNC(=O)c1ccccc1NS(=O)(=O)Cc1ccc(C(=O)OC)cc1 30868451 WVOYRLDVWXMQLY-UHFFFAOYSA-N 420.487 2.181 0 40 HEAB O=C(O)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)Nc3ccc4c(c3)CCC4)cc2)C1 32082483 RMCOHCMHTZTIFU-OAHLLOKOSA-N 400.456 2.414 0 40 HEAB O=C(Cn1cccc2c(=O)n(Cc3cccnc3)c(=O)nc1-2)Nc1ccc(Cl)cc1 32615440 DGGKGYBANLNZHN-UHFFFAOYSA-N 421.844 2.245 0 40 HEAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)NCC(F)(F)F)CC2)cc1 34898215 DRWYBCIZJOKOBV-CQSZACIVSA-N 421.485 2.185 0 40 HEAB O=C(Cn1nc2c(Oc3ccccc3)nc3ccccc3n2c1=O)NC[C@@H]1CCCO1 35425173 RBDCEFDWLNLBEC-INIZCTEOSA-N 419.441 2.132 0 40 HEAB Cc1cccc(C2=NC3(CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)NC2=O)c1 35432683 CIXTXNJCQOEIOL-UHFFFAOYSA-N 419.453 2.373 0 40 HEAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)N[C@@H]1CCCCNC1=O 40127378 NLHLCWYEVQVZEY-SNVBAGLBSA-N 421.832 2.279 0 40 HEAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)Cc1nc2nc(C)cc(C)n2n1 40129608 UEZLYDIUILHKIK-UHFFFAOYSA-N 414.897 2.102 0 40 HEAB COc1ccc(OC)c(NC(=O)COc2coc(CN3CCSCC3)cc2=O)c1 40266654 FVRTUCRREKEOJB-UHFFFAOYSA-N 420.487 2.223 0 40 HEAB COc1c(Cl)cc(C(=O)NS(=O)(=O)c2ccc(C(N)=O)cc2)cc1Cl 42312982 JFFZHAGRUKLALW-UHFFFAOYSA-N 403.243 2.220 0 40 HEAB CN(CC(=O)Nc1ccc(CC(N)=O)cc1)S(=O)(=O)c1ccc2ccccc2c1 46295039 UORVDDSVVTZVPG-UHFFFAOYSA-N 411.483 2.127 0 40 HEAB CCc1cccc(NC(=O)Cn2cc(S(=O)(=O)N3CCCCC3)ccc2=O)c1 49410422 MPVKXFVGOPFACC-UHFFFAOYSA-N 403.504 2.224 0 40 HEAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NC[C@@H]3CCCO3)c2=O)cc1C 57491036 ROBJMTDDVUNKNL-INIZCTEOSA-N 413.499 2.126 0 40 HEAB COCc1ccc(C(=O)N2CCO[C@@H](c3ncncc3-c3ccnc(N)c3)C2)cc1 72370852 LAENJMIRHRXXKE-LJQANCHMSA-N 405.458 2.481 0 40 HEAB COCC(=O)Nc1c[nH]nc1[C@@H]1CCCN(C(=O)COc2cc(C)ccc2C)C1 95998754 AJWSHXZIZCHERX-MRXNPFEDSA-N 400.479 2.396 0 40 HEAB O=C(C[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)Nc1n[nH]c(CCC2CCCC2)n1 96232064 JMWWCDKFTJTNGL-INIZCTEOSA-N 410.478 2.377 0 40 HEAB O=C(Nc1ccc(N2CCOCC2)c(F)c1)NC1CCN([C@H]2CCC[C@@H]2O)CC1 97019235 VBIVQYTUXDYIIL-PMACEKPBSA-N 406.502 2.162 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)cc1 102179760 NBLFMNYVTAYVFM-RLFYNMQTSA-N 406.504 2.411 0 40 HEAB NC(=O)C[C@H]1CN(C(=O)c2ccc3c(c2)OCO3)CC[C@@H]1Oc1ccc(F)cc1 257235757 GZHGFLNCZKHZFJ-YOEHRIQHSA-N 400.406 2.340 0 40 HEAB Cc1ccc(N2C[C@@H]3Oc4ncccc4S(=O)(=O)N(Cc4ccccc4)[C@H]3C2)nn1 306132476 LKISYQVVLKQURG-ROUUACIJSA-N 423.498 2.021 0 40 HEAB O=C(c1cnn(-c2ccccc2)n1)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 390829662 FTHSGQRFJSYWMB-UHFFFAOYSA-N 410.499 2.487 0 40 HEAB CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)NCCCOC(C)C)cc1 408602810 JAQGVHUVEOYWEZ-MRXNPFEDSA-N 400.541 2.320 0 40 HEAB Cc1ccc([C@@H](NC(=O)C(=O)N2CCc3ccnc(O)c3C2)c2ccccn2)cc1 516675408 HXBWRRBJFWTKLT-HXUWFJFHSA-N 402.454 2.281 0 40 HEAB COc1cc(OC)cc(C(=O)N2CCC3(CC2)CO[C@H](CN2CC(C)(OC)C2)C3)c1 585104267 OWYUWXLSCVPHHF-FQEVSTJZSA-N 418.534 2.436 0 40 HEAB COc1nn(C)cc1C(=O)Nc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1 585200746 OFARMUHZHCNNAU-UHFFFAOYSA-N 420.473 2.038 0 40 HEAB Cn1nccc1/C=C/C(=O)N1CCC[C@@H](Cc2ccc(Nc3ccccn3)nn2)C1 585292464 NDGQCKZJXVPYLD-VMSUTVGLSA-N 403.490 2.843 0 40 HEAB O=C1C[C@@H](c2cccc(Br)c2)c2c(O)nc(N3CCOCC3)nc2N1 670416190 XGIZBKDQMDFYDT-LBPRGKRZSA-N 405.252 2.255 0 40 HEAB O=S(=O)(c1ccc2c(c1)CCO2)N1CC[C@@H](COc2ccc(C3CC3)nn2)C1 1888903764 UGCVAGNWKDXNGQ-CQSZACIVSA-N 401.488 2.379 0 40 HEAB Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)n1 898217 BFLNKNVVAWTHLS-UHFFFAOYSA-N 404.473 2.387 0 40 HEAB COc1ccc([C@@H]2NC(=O)N3[C@H](c4ccc(OC)c(OC)c4)NC(=O)N23)cc1OC 1716091 CAJLUZHJUSFIBR-QZTJIDSGSA-N 414.418 2.384 0 40 HEAB O=C(CCC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)NCCc1ccc(F)cc1 1808748 WQDGLADMXHAGFT-ZWKOTPCHSA-N 411.477 2.072 0 40 HEAB biogenic COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CCN1CCC2(CC1)OCCO2 2426364 GXGHTDQGBZWXTJ-UHFFFAOYSA-N 401.463 2.430 0 40 HEAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2C)c1 2433880 LWOHAHXFEWJZJW-UHFFFAOYSA-N 417.516 2.169 0 40 HEAB O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)N1CCOCC1 2459526 ZAMVNTRYLQZFKU-UHFFFAOYSA-N 423.947 2.485 0 40 HEAB COC(=O)c1sc2ncn3nc(Cn4cc(Br)cn4)nc3c2c1C 2804115 QUVVFQIUDMTSKN-UHFFFAOYSA-N 407.253 2.441 0 40 HEAB Cc1cccc(-n2nnc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)c1 4341836 CXZVQIILXLFELI-UHFFFAOYSA-N 400.442 2.265 0 40 HEAB C[C@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)Nc1ccc(C(N)=O)cc1 4546450 OUPQELMSZCZRIY-MEDUHNTESA-N 413.455 2.159 0 40 HEAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cn1c(C)csc1=O 5225652 LCQYXYUQGNNJNI-UHFFFAOYSA-N 421.519 2.491 0 40 HEAB COC(=O)C1=C(C)[C@@](C(C)=O)(C(=O)OC)N(C(C)=O)C(C)=C1c1ccc(OC)cc1 5231786 RKYZRSAOZSBTHW-JOCHJYFZSA-N 415.442 2.279 0 40 HEAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 6206888 GRZJUTQBQOWANA-UHFFFAOYSA-N 420.531 2.429 0 40 HEAB O=C1C[C@H](C(=O)Nc2ccccc2)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1 8017889 KAPHALFTCFQPIA-KRWDZBQOSA-N 415.453 2.397 0 40 HEAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN1C(=O)NC2(CCCC2)C1=O 8133205 ZTYJKYFFFVWVPY-UHFFFAOYSA-N 409.490 2.029 0 40 HEAB CCCNS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1OC 9063894 AZJKWXPUHNBHFM-UHFFFAOYSA-N 406.460 2.407 0 40 HEAB COc1cc(OC)cc(-n2nnc(-c3nc(-c4ccc5c(c4)OCO5)no3)c2N)c1 9431238 XTWVBUNLWGUCPD-UHFFFAOYSA-N 408.374 2.312 0 40 HEAB COCCNC(=O)CNC(=O)Cc1c(C)c2c(cc(C)c3c(C)c(C)oc32)oc1=O 9485647 RSNHGIDRRLEULR-UHFFFAOYSA-N 414.458 2.194 0 40 HEAB COc1ccc(CNC(=O)CN2CCC3(CC2)N=C(c2ccc(C)cc2)C(=O)N3)cc1 9526748 SCXTUCDRRRWVIK-UHFFFAOYSA-N 420.513 2.031 0 40 HEAB CCN(CC)CCn1c(C)cn2c3c(=O)n(Cc4ccc(C)cc4)c(=O)n(C)c3nc12 10233407 PMKZCMUIFVEWIZ-UHFFFAOYSA-N 422.533 2.156 0 40 HEAB CCOc1ccc(-c2nnc3n(Cc4ccccc4)c4c(=O)[nH]c(=O)n(C)c4n23)cc1 10970010 JFNJZTGCASYSQW-UHFFFAOYSA-N 416.441 2.185 0 40 HEAB COc1cc(Br)c(OC)c(C(=O)Nc2nc(CC(N)=O)cs2)c1 12785840 CUVLBKKXSYBKQZ-UHFFFAOYSA-N 400.254 2.203 0 40 HEAB COC(=O)C[C@H](NC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)c1ccccc1 12879445 QHXVNJFHFOZWSO-SFHVURJKSA-N 402.472 2.162 0 40 HEAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3Cl)c2)CC1 13134918 NOODWOGVSYWBGB-UHFFFAOYSA-N 421.906 2.445 0 40 HEAB CCS(=O)(=O)N(CC(=O)Nc1cccc(NC(C)=O)c1)c1ccc2c(c1)OCO2 14401352 ZIOAHHJFHPOMGS-UHFFFAOYSA-N 419.459 2.169 0 40 HEAB CCN(CCc1ccncc1)C(=O)c1cccc(N2C(=O)C(C)(C)CS2(=O)=O)c1 15858603 LJOALUMNBUMYTM-UHFFFAOYSA-N 415.515 2.489 0 40 HEAB NC(=O)c1cc2ccccc2nc1[C@H]1CCCN(C(=O)CCCN2CCCC2=O)C1 19376205 ZWJUUAHYDPKMMR-KRWDZBQOSA-N 408.502 2.442 0 40 HEAB CC(C)[C@H](NC(=O)c1ccc2ncccc2c1)c1cc(=O)[nH]c(N2CCN(C)CC2)n1 19445529 UOULZHLEOCKYHC-NRFANRHFSA-N 420.517 2.197 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)N3CCC[C@H](c4n[nH]c5nccnc45)C3)CC2=O)c1 19565760 LBDDPGYNXZCUMO-GJZGRUSLSA-N 420.473 2.121 0 40 HEAB Cc1nn(C)c(C)c1CN(C(=O)CN1C(=O)[C@@H]2CC[C@](C)(C1=O)C2(C)C)C1CC1 19577782 LJQHKXMZMBEAGW-HTAPYJJXSA-N 400.523 2.339 0 40 HEAB COc1ccc(OC)c(CC(=O)NCc2cc(N(C)C)nc(-c3cccnc3)n2)c1 19584509 NIODXSJVMLOUFF-UHFFFAOYSA-N 407.474 2.481 0 40 HEAB CN1CCN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)[C@@H](c2ccccc2)C1 19589338 HXVKSZUKOLCVNJ-AZUAARDMSA-N 421.497 2.326 0 40 HEAB CNc1nc([C@@H]2CCCN2)nc2c1CCN(Cc1cc3c(cc1OC)OCCO3)C2 19707270 LWLDSSKXRFRFEB-INIZCTEOSA-N 411.506 2.281 0 40 HEAB C[C@H](NC(=O)Cn1cc(C(=O)NCc2ccc(F)cc2)ccc1=O)c1ccccn1 19751560 BGPPSMBGTVWXCG-HNNXBMFYSA-N 408.433 2.190 0 40 HEAB COc1ccc(CCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1 20244399 XRLVKIUOGKPFDK-UHFFFAOYSA-N 423.510 2.196 0 40 HEAB COc1cc(-c2nc(C(=O)NCCN3CCOCC3)c(C)s2)cc(OC)c1OC 20403476 YDFYOGOJLGDAIY-UHFFFAOYSA-N 421.519 2.206 0 40 HEAB Cc1ccc(CN(c2ccc(OCC(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1 22231794 HYSVLFQNSZWJDC-UHFFFAOYSA-N 418.515 2.199 0 40 HEAB CCOC(=O)C1=C(CSc2nnnn2CC)NC(=O)N[C@@H]1c1ccc(Cl)cc1 24835041 VDQXOAUUEZVUSF-CQSZACIVSA-N 422.898 2.310 0 40 HEAB Cc1ccc(N2CCN(C3=NC(=O)C[C@H](C(=O)Nc4ccc(F)cc4)N3)CC2)cc1 25185718 BSFFPSJMECMEHH-LJQANCHMSA-N 409.465 2.139 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2Cc1nnnn1-c1ccccc1 31084805 GIYRCUXGTSKYBL-UHFFFAOYSA-N 412.519 2.256 0 40 HEAB S=C1N[C@H](c2ccc3c(c2)OCO3)N2C(=S)N[C@H](c3ccc4c(c3)OCO4)N12 32077952 ZIZHXWVTJPAWMN-HOTGVXAUSA-N 414.468 2.137 0 40 HEAB O=C(COc1ccc2c(c1)CCC(=O)N2)NCC1(N2CCOCC2)CCCCC1 32195380 DFJAMXZITNAJME-UHFFFAOYSA-N 401.507 2.101 0 40 HEAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)Nc1cc2ccccc2oc1=O 38531242 CVYRGMVRLRPQRX-OAHLLOKOSA-N 415.471 2.147 0 40 HEAB COc1ccc(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c(OC)c1 39973538 ZUHHSEXBTRFEEK-SFHVURJKSA-N 403.500 2.462 0 40 HEAB Cc1nn(-c2ccccc2F)c(C)c1CC(=O)NN1C(=O)NC2(CCCCC2)C1=O 40143667 SHKUCDMVRMKKGQ-UHFFFAOYSA-N 413.453 2.457 0 40 HEAB C[C@H](NC(=O)c1ccoc1)C(=O)Nc1ccc(NC(=O)NC[C@@H]2CCCO2)cc1 48235829 MUKXWXBMGVCKAF-GUYCJALGSA-N 400.435 2.337 0 40 HEAB C[C@H](NC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1)c1nnc2n1CCC2 48288411 FJSFQYRJLGFBPW-ZDUSSCGKSA-N 400.460 2.282 0 40 HEAB CSCC[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1nnc2ccccn12 53053739 HCHLWDAVBTUBRR-HNNXBMFYSA-N 408.487 2.119 0 40 HEAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)N[C@H](C)CN1CCCC1=O 69351742 PEXINZJHNWEANJ-CJNGLKHVSA-N 407.898 2.080 0 40 HEAB O=C(NC[C@]1(O)CCc2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1 77184946 RCPPEBUGMZPOQF-JOCHJYFZSA-N 414.527 2.425 0 40 HEAB C[C@H](NC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccc2c(c1)OCO2 79492753 ITSZOWJGWMHTQD-INIZCTEOSA-N 410.474 2.270 0 40 HEAB Cc1noc(-c2ccn3c(=O)n(Cc4nc(Cc5ccccc5C)no4)nc3c2)n1 90591905 WZBMZCJWEZFQGV-UHFFFAOYSA-N 403.402 2.185 0 40 HEAB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 95427818 YLCPFFZUUKCXKV-PKOBYXMFSA-N 403.523 2.496 0 40 HEAB O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)NCCc1ccccn1 96224153 CVJMXNKWNFIFRP-KRWDZBQOSA-N 400.866 2.295 0 40 HEAB O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCc1ccc(NC(=O)c2ccco2)cc1 102709393 KGXQDVXDKDSPRH-IRXDYDNUSA-N 407.426 2.099 0 40 HEAB CC(C)Oc1cccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1 113936489 SPXJORSCFOLRQI-UHFFFAOYSA-N 405.520 2.403 0 40 HEAB CCOc1ccc(CNC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)cc1 219443660 UOARQSVHXIMUBF-UHFFFAOYSA-N 402.472 2.326 0 40 HEAB COc1ccc(S(=O)(=O)NCCOCc2ccccc2)cc1N1CCCC1=O 224377494 RHDANXNYHFJXTL-UHFFFAOYSA-N 404.488 2.317 0 40 HEAB CN1CCN(C(=O)c2ccnn2C)C[C@@H]1c1nnn2cc(-c3ccsc3)ccc12 306129151 HVWDCQOLVQIVKP-GOSISDBHSA-N 407.503 2.320 0 40 HEAB COC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 408594756 QQIKUTQKEHFVOP-HOTGVXAUSA-N 406.504 2.256 0 40 HEAB CS(=O)(=O)CCN1C(=O)CC[C@]12CCCN(Cc1cc(F)ccc1F)CC2 585100254 IZRNVHJOALSREJ-IBGZPJMESA-N 400.491 2.357 0 40 HEAB COCCc1nccc(C[C@@H]2[C@@H](CO)[C@H](O)C[C@H]2NCc2cccc(Cl)c2)n1 604382574 SFQWZMLGGXAQEC-UAFMIMERSA-N 405.926 2.009 0 40 HEAB biogenic,in-vitro Cc1ccc([C@@H](CNC(=O)NC[C@H](O)CN2CCc3ccccc3C2)N(C)C)cc1 620820535 JGHLOXWTDDJVEN-XZOQPEGZSA-N 410.562 2.316 0 40 HEAB Cc1cc(C)n(-c2ccc(=O)n(C3CCN(C(=O)Cc4c(C)noc4C)CC3)n2)n1 1775969255 GRFXHGRUEXOCSM-UHFFFAOYSA-N 410.478 2.057 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)cc1 3273314 UMQNEZVWHCCODS-UHFFFAOYSA-N 420.462 2.467 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(=O)c2ccccc2o1 3328570 SDVCWPIWBQTJMG-UHFFFAOYSA-N 414.439 2.066 0 40 HEAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2CCCc3ccccc32)C1=O 3416043 WRXLHBGRKKJKGP-JOCHJYFZSA-N 407.426 2.162 0 40 HEAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(OC(F)F)cc2)cc1 3445310 KXPIKGSUHMRHNH-UHFFFAOYSA-N 406.432 2.339 0 40 HEAB O=C(NCCCCCCO)NCCCCCCNC(=O)NCCCCCCO 4017837 KQENCZFKSIFTDZ-UHFFFAOYSA-N 402.580 2.251 0 40 HEAB O=C(CSc1nnc(C2CC2)n1C1CC1)N1CCN(C(=O)c2ccco2)CC1 5399623 KOSYSAXMZNXYNG-UHFFFAOYSA-N 401.492 2.160 0 40 HEAB Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cn(CC(N)=O)c4ccccc34)C2=O)c1 6545870 OYNBSPQQDPWSBI-VCHYOVAHSA-N 416.437 2.410 0 40 HEAB O=C(CCn1c(=O)oc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCC2)c1 7128793 WRVPMTGVKNLOGT-UHFFFAOYSA-N 415.471 2.408 0 40 HEAB CNC(=O)[C@H]1CN(CC(=O)Nc2ccc(Br)cc2)c2ccccc2O1 7252416 UGTDIFAGUVCOKC-MRXNPFEDSA-N 404.264 2.401 0 40 HEAB O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1ccc(Br)cc1 7675871 IVYXTHXBNMQFGN-UHFFFAOYSA-N 402.204 2.481 0 40 HEAB CCOCc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)s1 8218048 HGUHGMIUZNIXJJ-LLVKDONJSA-N 406.464 2.083 0 40 HEAB CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C(=O)N[C@H]2C[C@@H](C)CC(C)(C)C2)n1 9037684 ZVOVIBLMSHFQGQ-DOMZBBRYSA-N 414.510 2.096 0 40 HEAB C[C@@H](Sc1nc(C(C)(C)C)n[nH]1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 12257899 BFMWWMIJGCJCEE-LLVKDONJSA-N 411.553 2.472 0 40 HEAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N(C)CC(=O)NC3CC3)c2)c1 12548519 JYAHJGORLMRNBA-UHFFFAOYSA-N 401.488 2.146 0 40 HEAB CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)C1 12943052 LHRPIJKDBXQRHZ-MRXNPFEDSA-N 420.487 2.173 0 40 HEAB O=C1N[C@]2(CCOc3ccccc32)C(=O)N1C[C@@H](O)COCc1ccccc1Cl 14182174 NJQUDVUETUZPBS-VFNWGFHPSA-N 416.861 2.447 0 40 HEAB CC(C)C(=O)N1CCN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CC1 14253919 MTMSBYUGHPNTFC-UHFFFAOYSA-N 418.497 2.385 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2cc(OC)ccc2OC)c1 14256885 AHVJYBBFGVZLEM-UHFFFAOYSA-N 409.416 2.078 0 40 HEAB CC(C)(CC(=O)O)CC(=O)N1Cc2nc[nH]c2C[C@H]1c1nc(-c2ccncc2)no1 15675902 BOQIHBGLAJGBMU-HNNXBMFYSA-N 410.434 2.372 0 40 HEAB biogenic,in-vitro O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@@H]1c1nnc(-c2cccnc2)o1 19341397 NSODCKNPBPILDT-OAHLLOKOSA-N 414.443 2.429 0 40 HEAB COCCNC(=O)c1sc2ncccc2c1[C@@H]1CCN(C(=O)C(C)(C)OC)C1 19702076 XMBFZNRZHZSXPY-CYBMUJFWSA-N 405.520 2.413 0 40 HEAB O=C(NCc1ccccc1CN1CCOCC1)c1ccc(=O)n(Cc2ccccc2)n1 23763435 KZLNEFKMJQWHCE-UHFFFAOYSA-N 418.497 2.054 0 40 HEAB CC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccncc3)CC2)cc1 23800998 XJAVCRDCNWDHSO-UHFFFAOYSA-N 416.547 2.116 0 40 HEAB CC(=O)c1ccc(NC(=O)c2cccc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)c2)cc1 32087517 DEQKYUTTXCOTQR-GOSISDBHSA-N 415.471 2.450 0 40 HEAB O=C(OCC(=O)N1CCc2ccccc2C1)[C@@H]1CSCN1C(=O)c1ccccc1 40556199 ZAEBCJSCFGOVHI-IBGZPJMESA-N 410.495 2.330 0 40 HEAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NC1CCN(c2ncccn2)CC1 46610012 GLTMIPOCZUTACM-UHFFFAOYSA-N 415.803 2.096 0 40 HEAB COc1ccc(C(=O)N2CCN(C(=O)[C@@H](C)Sc3nncs3)CC2)cc1OC 48260826 CPZLWHRFHYYOSZ-GFCCVEGCSA-N 422.532 2.021 0 40 HEAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)NC(C)(C)C)nc34)n2)c1 49006649 PPDOLFRKCIZQKS-UHFFFAOYSA-N 406.446 2.436 0 40 HEAB O=C(COc1cccc(F)c1)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O 49951201 SKSXQGGFMMSVIR-CXUHLZMHSA-N 401.419 2.452 0 40 HEAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H](C(=O)NC2CC2)C1)c1ccco1 50446051 WHJWCNLFBPLQQD-HKUYNNGSSA-N 409.486 2.138 0 40 HEAB CN1CCN(c2ncnc3c2c(C(=O)NCCc2ccncc2)c2ccccn23)CC1 63527514 BWQCXCMNXDOGBF-UHFFFAOYSA-N 415.501 2.002 0 40 HEAB CN(C(=O)Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)c1ccccc1 67318807 ITLWAPXCXLPEGB-UHFFFAOYSA-N 405.454 2.137 0 40 HEAB NC(=O)[C@@H]1CC(C(=O)N(Cc2ccccn2)c2ccncc2)=NN1c1ccc(F)cc1 95456496 YZUSIQCZXJEAKZ-FQEVSTJZSA-N 418.432 2.269 0 40 HEAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 100171645 SRVRPHAOSXXCGY-FZONSQQESA-N 421.405 2.105 0 40 HEAB Cc1ccc(S(=O)(=O)N2/C(=C/CO)[C@@H](N3CCOCC3)c3ccccc32)cc1 100899391 SRRHERAMIFVKLU-FSBBIFGZSA-N 400.500 2.453 0 40 HEAB Cc1nc(N2CCC(NC(=O)CNC(=O)c3ccccc3)CC2)cc(C(F)(F)F)n1 169772426 YOGPNZPNZPTIGK-UHFFFAOYSA-N 421.423 2.319 0 40 HEAB COc1ccccc1O[C@H](C)C(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21 219493617 UVIOLTRRUZOQFX-CQSZACIVSA-N 404.488 2.302 0 40 HEAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1F 220080697 DYEDJGOGFCMWCL-UHFFFAOYSA-N 409.458 2.080 0 40 HEAB COc1ccc(OC)c(N([C@H](C)C(=O)NCc2ccccc2OC)S(C)(=O)=O)c1 220211001 GNSVBXDXEIQPJJ-CQSZACIVSA-N 422.503 2.183 0 40 HEAB COc1ccc(CCCNC(=O)[C@H](c2ccccc2)N(C)S(C)(=O)=O)cc1OC 222824096 DIDYUZJPIGSAIO-FQEVSTJZSA-N 420.531 2.385 0 40 HEAB CSc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1NC(=O)C(C)C 223244473 BJOUMCGYLPDFLZ-UHFFFAOYSA-N 415.581 2.004 0 40 HEAB COc1ccc(OCCNC(=O)CCCN(c2ccccc2)S(C)(=O)=O)cc1 224625514 BBYRSWLFADMFOD-UHFFFAOYSA-N 406.504 2.437 0 40 HEAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12 245226928 SRVRPHAOSXXCGY-XQQXVUDOSA-N 421.405 2.105 0 40 HEAB COC(C)(C)C(=O)N1CC[C@H](c2c(C(=O)N(C)CCO)sc3ncccc23)C1 257230592 GCZVVLRIIWRUHD-ZDUSSCGKSA-N 405.520 2.102 0 40 HEAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@H]1CCCN(C(=O)Cn2ccnc2)C1 257248481 JDVKZJDXRDSQQN-SFHVURJKSA-N 406.490 2.285 0 40 HEAB CN1C(=O)C2(CCN(C(=O)CCN3CCCCC3)CC2)C[C@@H](O)[C@@H]1c1ccccc1 257302566 SDKIFLACSXAVQF-IRLDBZIGSA-N 413.562 2.436 0 40 HEAB CCN1CCC[C@@H]1CNC(=O)C(=O)Nc1ccccc1C(=O)NCc1cccc(C)c1 408710086 OCPWRGAWCHRESO-LJQANCHMSA-N 422.529 2.464 0 40 HEAB CCNS(=O)(=O)[C@H]1CCN(C(=O)c2cc3cccc(C(F)(F)F)c3nc2O)C1 1152825223 YAVQIOGZWRYDLP-NSHDSACASA-N 417.409 2.113 0 40 HEAB Cc1oc2cc3oc(=O)c(CC(=O)N(CC(=O)O)CC(=O)O)c(C)c3cc2c1C 2156415 DVRJUPUVPYYCTO-UHFFFAOYSA-N 401.371 2.005 0 40 HEAB biogenic CC(C)CNS(=O)(=O)c1cc(C(=O)O[C@H]2CCOC2=O)c(Cl)cc1Cl 3482066 JCXAMSPSFQNKKZ-LBPRGKRZSA-N 410.275 2.400 0 40 HEAB CCOCCn1c(=O)c2c(nc3n(-c4cc(Cl)ccc4C)c(C)cn23)n(C)c1=O 4250685 CPRUGNMOTVMVTD-UHFFFAOYSA-N 415.881 2.445 0 40 HEAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)COC(=O)C2=COCCO2)cc1 4871267 MIXGJIMJSRIQLP-UHFFFAOYSA-N 410.426 2.295 0 40 HEAB COc1ccccc1OCC(=O)N(Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 5149869 RHIGYVTUEXFULE-QGZVFWFLSA-N 407.463 2.429 0 40 HEAB COc1ccc(OC)c(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1 5172191 HRQJYRAVRHVULY-UHFFFAOYSA-N 400.431 2.336 0 40 HEAB CCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)NCc3ccccc3)cc2)C1 5864236 DIVDUOWXNAVRNP-SFHVURJKSA-N 409.486 2.261 0 40 HEAB COc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 6061912 FZHHPHFFTOAYLI-HNNXBMFYSA-N 420.487 2.122 0 40 HEAB COc1cc(NC(=O)COC(=O)C[C@H](NC(C)=O)c2ccccc2)cc(OC)c1 6079139 QVDFOZFWNKXHPN-IBGZPJMESA-N 400.431 2.453 0 40 HEAB CC(C)CCN1C(=O)c2ccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)cc2C1=O 6375057 GTFCXDAWZGACJQ-UHFFFAOYSA-N 415.471 2.228 0 40 HEAB CCOC(=O)[C@H](C(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O)c1nc(C)cs1 6586100 VCYVOZBMKMPAKO-OTBSTLSISA-N 407.492 2.168 0 40 HEAB O=C(c1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 8191726 XBYDESHSVXLDFM-UHFFFAOYSA-N 414.462 2.158 0 40 HEAB O=C(O)CSCC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccccc3F)ccc(=O)n1C2 8300108 NFYHZDOORFJLSG-UONOGXRCSA-N 416.474 2.418 0 40 HEAB biogenic,in-vitro CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)Nc1ccc(-n2cnnn2)cc1 8327599 VTXRDMUFEWTDOJ-SFHVURJKSA-N 410.503 2.461 0 40 HEAB O=C(CCn1cccn1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 8941917 SYINTSMZTVPCTB-UHFFFAOYSA-N 417.318 2.113 0 40 HEAB COc1ccc([C@@H](CNC(=O)N2CCN(c3ncccn3)CC2)N2CCCC2)cc1 9606748 BADIPKVBQCSQTJ-HXUWFJFHSA-N 410.522 2.154 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1 10679504 CXAXZGVABBAXDH-UHFFFAOYSA-N 416.499 2.446 0 40 HEAB C[C@@H](OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)C(=O)N1CCOCC1 10886320 GSURAXKDSYPDMA-CQSZACIVSA-N 401.438 2.294 0 40 HEAB CCc1ccccc1NS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1C 11858078 ODCAMIOFPSJOKD-UHFFFAOYSA-N 408.501 2.425 0 40 HEAB C=C1c2cc(OC)c(OC)cc2C[C@H]2N1C(=O)[C@H](C)N1C(=O)c3ccccc3[C@@]21O 12888459 MYDISRGNUUMTEC-GPZKINBFSA-N 406.438 2.131 0 40 HEAB COc1ccccc1C(=O)NC(=S)Nc1ccccc1N1CCN(C(C)=O)CC1 17089260 DHNKMEMPSWHTND-UHFFFAOYSA-N 412.515 2.491 0 40 HEAB CCc1c(C)nc(-n2nc(C)cc2C)n(CC(=O)Nc2ccc3c(c2)OCCO3)c1=O 17317010 WBLJUZPUMGKPQW-UHFFFAOYSA-N 423.473 2.327 0 40 HEAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCOCC3)cc2c1 19220937 NRYXQIXBBPKOSP-NRFANRHFSA-N 416.485 2.293 0 40 HEAB O=C(CN1C(=O)N2CCN=C2c2cnn(-c3ccccc3)c21)NCc1cccs1 19374506 SVDPVJRRCJLRJM-UHFFFAOYSA-N 406.471 2.252 0 40 HEAB CCC(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)c3cccs3)[nH]c2=O)C1 19499140 KINDGWCIDLBTBN-OAHLLOKOSA-N 400.504 2.494 0 40 HEAB COc1ccc(CN(Cc2ccnc(N3CCN(C)CC3)n2)C[C@H]2CCCO2)cc1 19590142 YNYIDCGNLCZRAC-JOCHJYFZSA-N 411.550 2.418 0 40 HEAB Cc1oc2cc(OCC(=O)N3CCN(CCO)CC3)ccc2c(=O)c1-c1ccccc1 20663586 LBIIEHQJKZJGRG-UHFFFAOYSA-N 422.481 2.284 0 40 HEAB biogenic CCN(CC)[C@H](CNC(=O)CNC(=O)c1ccc2c(c1)OCO2)Cc1ccccc1 23197494 LVUFCHRRPUYABV-IBGZPJMESA-N 411.502 2.214 0 40 HEAB Cc1cc(C)c(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)c(=O)[nH]1 30814637 SEXXTMBUHZKJLA-OAHLLOKOSA-N 423.560 2.079 0 40 HEAB COc1ccc(C)cc1NC(=O)COC(=O)c1ccc(N2CCCS2(=O)=O)cc1 32829025 BOGXGGOGOVWNND-UHFFFAOYSA-N 418.471 2.339 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3noc4c3CCCCC4)CC2)cc1 36358698 CHYMJZYEISCHAB-UHFFFAOYSA-N 419.503 2.099 0 40 HEAB O=C(c1cnn(-c2ccccc2)n1)N1CCN(c2cc(N3CCCCC3)ncn2)CC1 38488370 NXQVJSGTCWSYNF-UHFFFAOYSA-N 418.505 2.010 0 40 HEAB CCCCN1C(=O)C[C@H](C(=O)NCCCN2CCOCC2)[C@@H]1c1ccc(OC)cc1 40025430 QCCWIXXONAUBMJ-UNMCSNQZSA-N 417.550 2.223 0 40 HEAB O=c1cc(-c2ccncc2)nc(-c2ccc(CN3CC(N4CCOCC4)C3)cc2)[nH]1 48276240 BLCSKAHEVZCBFF-UHFFFAOYSA-N 403.486 2.015 0 40 HEAB NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](c1ccccc1Cl)NS2(=O)=O 57681383 GXKXGPPNZRRXGM-ZDUSSCGKSA-N 408.288 2.043 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)N2CCCN(CCCc3ccccc3)CC2)c1 58246461 PDGXDSWSVXWZOH-UHFFFAOYSA-N 415.559 2.375 0 40 HEAB CC(C)C(=O)N1CCC(c2nc([C@H]3CCCN(C(=O)[C@H]4C[C@H]4C)C3)cc(=O)[nH]2)CC1 72399222 QBSCHBALMCVDRS-NJAFHUGGSA-N 414.550 2.494 0 40 HEAB CC(C)(C)CC(=O)Nc1cnn(CC(=O)Nc2ccccc2SCC(N)=O)c1 84169625 PBIIBGCFKMOIRW-UHFFFAOYSA-N 403.508 2.474 0 40 HEAB CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3cccnc3)CC2)c1 84798632 NAYLGHLPCSKKBT-UHFFFAOYSA-N 417.487 2.298 0 40 HEAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(O)c2)CC1 89407007 AJRARNFKHDNNSH-UHFFFAOYSA-N 418.471 2.218 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CCN1C(=O)[C@H]3CCCC[C@H]3C1=O)CC2 101567532 KWOJAWNETNYSJL-CALCHBBNSA-N 400.475 2.154 0 40 HEAB COC(=O)c1cc(S(=O)(=O)NCc2cccc(N3CCCC3=O)c2)ccc1C 223859173 IYXFCMFNHSNQHE-UHFFFAOYSA-N 402.472 2.387 0 40 HEAB COC(=O)c1ccc(C=c2sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)cc1 254833895 PINNTYBNJKYNMF-UHFFFAOYSA-N 423.450 2.170 0 40 HEAB CCC(=O)N1CC[C@@H](c2cc3nc(C)c(CCC(=O)N4CCCCC4)c(O)n3n2)C1 257300503 RUNZHZIAQNDXHK-MRXNPFEDSA-N 413.522 2.414 0 40 HEAB O=C(O)CC1(CC(=O)NC[C@]2(O)CCN(c3ccnc4cccnc34)C2)CCCC1 257331623 XTPOGFXRMBVZMV-JOCHJYFZSA-N 412.490 2.112 0 40 HEAB COc1cccc(N(CC(=O)N[C@H](C)c2cc(OC)ccc2OC)S(C)(=O)=O)c1 260767356 MYIQBVIKBQWMDR-CQSZACIVSA-N 422.503 2.356 0 40 HEAB O=C1N(Cc2ccncc2)CCO[C@@]12CN(Cc1cccnc1)C[C@@H]2c1cccnc1 306138945 SLIWMGSEEOHSOD-ISKFKSNPSA-N 415.497 2.269 0 40 HEAB Cc1cccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 408668856 VSOIDOCHWLCXKQ-ZESOOZHZSA-N 410.470 2.308 0 40 HEAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCCOC)C2=O)cc1OC 409211720 JXNUBOKYYIAPTN-WJDWOHSUSA-N 408.476 2.283 0 40 HEAB O=C(CN1CCC(O)(COc2ccc(F)cc2)CC1)NCCOc1ccccc1 585274113 RQAYYDWSAXXVHL-UHFFFAOYSA-N 402.466 2.227 0 40 HEAB CC(C)N1C[C@@]2(COCC1=O)CN(Cc1cccc(OC(F)(F)F)c1)CCO2 2037983863 JCUWNXVGAFKPFY-GOSISDBHSA-N 402.413 2.423 0 40 HEAB CC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 797284 GRSBFSBWBORBFJ-UHFFFAOYSA-N 402.472 2.471 0 40 HEAB CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 2563148 MULICLCRGFYQJF-WWSFPAQTSA-N 406.519 2.432 0 40 HEAB biogenic COc1ccccc1CNC(=O)CC[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O 2966857 QSGQTNIEWBFHLB-INIZCTEOSA-N 408.483 2.460 0 40 HEAB C[C@H]1CCc2c(sc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)c2C(N)=O)C1 3306346 SDDLYQCQBLYVKY-NSHDSACASA-N 418.519 2.165 0 40 HEAB COc1ccc(C(=O)OCC(=O)NC2CC2)cc1S(=O)(=O)Nc1ccc(C)cc1 3465617 PFUWXIONWWGZMQ-UHFFFAOYSA-N 418.471 2.240 0 40 HEAB O=C(N[C@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@@H]2C1)c1ccco1 3840427 LSGIKBRBQSMLHN-FZMZJTMJSA-N 418.247 2.397 0 40 HEAB biogenic,in-vitro O=C1CC2(CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)Oc2ccccc21 4505649 VKQRPTYDSFMXTB-UHFFFAOYSA-N 404.422 2.309 0 40 HEAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2S(=O)(=O)c1nc2cc(C)nc(C)n2n1 4558130 REOUCWWUZMDXKC-WMZOPIPTSA-N 412.519 2.046 0 40 HEAB CCOc1ccc(-n2c(C)c(C)n3c4c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c4nc23)cc1 4912155 ZOXXKGFOZHDROK-AWEZNQCLSA-N 423.473 2.304 0 40 HEAB Cc1ccccc1Cn1c(CN2C[C@@H](C)C[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C 4930078 VBJCGGSVJKDKAX-HOTGVXAUSA-N 409.534 2.268 0 40 HEAB O=c1[nH]c(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)nc2ccsc12 5165934 CNZPMXKHASHAPM-UHFFFAOYSA-N 408.530 2.456 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(c3nc(Cl)nc4[nH]cnc34)C2)CC1 8992796 BHOCBZQMXTWHLE-ZDUSSCGKSA-N 420.901 2.024 0 40 HEAB COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1 12042978 JRVXXTJAZVDFET-UHFFFAOYSA-N 403.460 2.302 0 40 HEAB COc1ccc([C@@H]2CC(O)C[C@@H](c3ccc(OC)cc3)C23C(=O)NC(=O)NC3=O)cc1 12420609 YOKQGYFSXMBTIB-OALUTQOASA-N 424.453 2.078 0 40 HEAB COc1cc(OC)c2[nH]c(C(=O)NN3C(=O)N[C@@](C)(c4ccccc4)C3=O)cc2c1 12758478 PJAPMKOVCIVNEK-NRFANRHFSA-N 408.414 2.297 0 40 HEAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)N1CCNC1=O 13988497 FUCGXEVROCYCHO-UHFFFAOYSA-N 418.862 2.335 0 40 HEAB COc1cccc(N2C[C@H](NC(=O)Cn3c(=O)cc(C)c4ccccc43)CC2=O)c1 19566508 KUXKCHPOQBIUFR-MRXNPFEDSA-N 405.454 2.240 0 40 HEAB NC(=O)c1[nH]c([C@@H]2CCCN(CC(=O)Nc3nccs3)C2)nc1-c1ccccc1 19698907 RMRGUAMABHHPBH-CQSZACIVSA-N 410.503 2.450 0 40 HEAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccnc2)N1CCCN1CCOCC1 20219647 BOTLUNOYBFKTOJ-HXUWFJFHSA-N 405.454 2.456 0 40 HEAB COC(=O)[C@H](CC(C)C)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc2c(c1)OCO2 20761540 FHIWAZQJPMPGNS-HNAYVOBHSA-N 414.462 2.383 0 40 HEAB biogenic Cc1nc(CC(=O)OCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)cs1 22699659 CRZOFQOEDFYURS-HNNXBMFYSA-N 410.517 2.198 0 40 HEAB Cc1ccccc1-n1ncc2c(C3CC3)nn(CC(=O)N3C[C@H](C)O[C@@H](C)C3)c(=O)c21 22768138 AMAGVWAQEQUVEW-HOTGVXAUSA-N 421.501 2.404 0 40 HEAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1cccnc1-n1cccn1)C2=O 23171312 HFUNDVZAXFTLGB-SPLOXXLWSA-N 410.478 2.343 0 40 HEAB Nc1nc(Cl)cc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1 24056338 ZHFZXPXQINVIBG-UHFFFAOYSA-N 421.832 2.242 0 40 HEAB COc1cc(C(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)ccc1OCC(=O)N1CCOCC1 33028597 WUSPYDMGPHPJMD-RYRKJORJSA-N 404.507 2.487 0 40 HEAB COc1ccc(CN2CCN(S(=O)(=O)c3c(C)nn(C(F)F)c3C)CC2)cc1 36614822 ASSGQXAVABJJET-UHFFFAOYSA-N 414.478 2.410 0 40 HEAB O=C(CCS(=O)(=O)c1ccccc1)NC[C@H](c1cccs1)N1CCOCC1 38622309 JGAXXPCZXORBTF-QGZVFWFLSA-N 408.545 2.102 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCCSc1ccccc1)O2 38836595 HZZBUSZOLKTIAS-SFHVURJKSA-N 406.529 2.431 0 40 HEAB O=S(=O)(NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1)c1cccnc1 42381711 HYMXNQGUTFRKIC-CQSZACIVSA-N 415.562 2.055 0 40 HEAB COc1ccccc1N1CCN(c2ncc(C(=O)NCc3ccccc3)c(N)n2)CC1 49401502 YYVKOGCMCMFCDT-UHFFFAOYSA-N 418.501 2.324 0 40 HEAB O=C(c1cn(-c2cc(N3CCSCC3)ncn2)cn1)N1CCc2ccccc2C1 49411308 YCSMELAXNQRRDY-UHFFFAOYSA-N 406.515 2.414 0 40 HEAB CCOC(=O)C[C@@H](c1cn[nH]c1-c1ccc(F)cc1)c1oc(CO)cc(=O)c1O 71288952 ZZXYFMVRUTUXIX-AWEZNQCLSA-N 402.378 2.452 0 40 HEAB CN(C)CCN(C(=O)/C=C/c1ccc(Br)s1)[C@H]1CCS(=O)(=O)C1 83851018 VOMNMPJKHPTBCN-FUEXJSSKSA-N 421.382 2.101 0 40 HEAB C[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1nc(C(C)(C)C)cs1 95482675 VJLCGAVRYYMLMT-CYBMUJFWSA-N 417.539 2.089 0 40 HEAB CN(C)C(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)C[C@]2(CC(=O)N(C)C2)C1 96143429 WJNNAPCMHCTVIY-LJQANCHMSA-N 407.902 2.020 0 40 HEAB CCOC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(C)o3)c(=O)n12 105543109 WMCZGRFOPWCUDG-PFXFWSGPSA-N 424.478 2.151 0 40 HEAB COCCn1c(SCC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)nc2ncccc2c1=O 109001654 RHXPINJPOJTKCF-WBTNSWJXSA-N 416.547 2.471 0 40 HEAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OC 205669123 FSUHAIUUPOWPIL-OQLLNIDSSA-N 423.443 2.237 0 40 HEAB C[C@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1cccc(Cl)c1)S(C)(=O)=O 225252769 SCZDEYXRINPBRG-CZUORRHYSA-N 424.906 2.451 0 40 HEAB O=C1CN(Cc2ccccc2F)[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 230029564 AFKAGCVTWPIFIU-QZTJIDSGSA-N 408.882 2.494 0 40 HEAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)c4ccccc4)N4N=CC=C[C@H]4[C@@H]3C2=O)cc1 253487255 HQFCQSBECMNRGL-TUFLPTIASA-N 413.433 2.486 0 40 HEAB O=C(CN1C[C@@H](O)[C@H](Oc2ccc(C(=O)O)cc2)C1)Nc1ccc(C(F)(F)F)cc1 257199738 AAQWSXUNDQAGKE-IAGOWNOFSA-N 424.375 2.466 0 40 HEAB O=C(CN1CC[C@@]2(CCCO2)[C@@H](O)C1)Nc1ncc(Cc2ccc(F)cc2)s1 257224890 FDVMEQCZMGKEMW-PXNSSMCTSA-N 405.495 2.427 0 40 HEAB CCOc1ccc(N([C@H](C)C(=O)N2CC(=O)Nc3ccccc32)S(C)(=O)=O)cc1 408608577 OCAFNZJEHCSDAY-CQSZACIVSA-N 417.487 2.225 0 40 HEAB C[C@@H](C(=O)N(C)Cc1ccccc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408703322 FBNAFCXOZAVZLX-HNNXBMFYSA-N 404.488 2.271 0 40 HEAB NC(=O)c1cc(C(=O)N2CCO[C@@]3(CCc4ccccc43)C2)nn1-c1ccccc1 512207184 OFFYOUPALNZIPB-QHCPKHFHSA-N 402.454 2.285 0 40 HEAB COC[C@H]1CC2(CCN(C(=O)c3cc(OC)no3)CC2)CN1Cc1cccnc1 585103852 RRESNEMUPCHAAZ-QGZVFWFLSA-N 400.479 2.222 0 40 HEAB O=C(Nc1ccccc1)N1C[C@@H]2OCCS(=O)(=O)N(Cc3cccc(F)c3)[C@@H]2C1 1534645848 KVQMJFCYEJVJAL-MOPGFXCFSA-N 419.478 2.273 0 40 HEAB O=C(C1CC1)N1CC2(C1)OC(=O)N1CCN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]12 1549162433 QBGHFPQYRVOUSS-MRXNPFEDSA-N 409.408 2.333 0 40 HEAB CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(C)cc23)C1 4337761 YXMAJKSZOJDGDR-CQSZACIVSA-N 401.463 2.477 0 40 HEAB Cc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2c(n(CC(C)C)c1=O)CCCC2 4716265 PLUCTAKCMVOIKC-UHFFFAOYSA-N 422.485 2.491 0 40 HEAB COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)COc1ccccc1OC 5076016 NBYUJOYKJWANNI-UHFFFAOYSA-N 406.460 2.261 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12 5268277 KXBCRNDYUIHKQM-UHFFFAOYSA-N 411.414 2.013 0 40 HEAB COc1cc(C=NNc2nnn[nH]2)cc(I)c1OC(C)C 5644282 MQBVKRUSFNZGRE-UHFFFAOYSA-N 402.196 2.046 0 40 HEAB Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)Nc1ccc(C(N)=O)cc1 6203005 DJQLZUMNBABGNH-UHFFFAOYSA-N 419.503 2.046 0 40 HEAB COc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)c1 6943542 HWEGINIVUFZOCD-HOTGVXAUSA-N 418.515 2.423 0 40 HEAB Cc1nnc(SCC(=O)N2CCN(c3ccccn3)CC2)n1Cc1ccccc1 7328918 MHYHPDOBOWZNNQ-UHFFFAOYSA-N 408.531 2.471 0 40 HEAB COc1ccccc1[C@H](CNC(=O)Cn1cnc2ccccc2c1=O)N1CCCC1 8272229 HLMXMAJSIWXDOP-FQEVSTJZSA-N 406.486 2.358 0 40 HEAB COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@@]3(C2)C(=O)Nc2ccccc23)cc1OC 9184556 FZPQLWADJCAWEZ-JOCHJYFZSA-N 423.425 2.353 0 40 HEAB O=C(Cn1c(=O)cnc2ccccc21)NC1CCN(C(=O)Nc2ccccc2)CC1 10028611 QLDAUEHTPUQQDF-UHFFFAOYSA-N 405.458 2.209 0 40 HEAB Cn1cnnc1SCc1cc(=O)c(OCC(=O)N2CCCc3ccccc32)co1 10220359 XMIBKXBLHRULTC-UHFFFAOYSA-N 412.471 2.419 0 40 HEAB CCn1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(OC)cc3)C2=O)nc2ccccc21 10651226 YACJAGIWXFBJTD-QFIPXVFZSA-N 421.457 2.471 0 40 HEAB O=C(CNC(=O)C1CCCCC1)OCc1cc(=O)n2cc(Br)ccc2n1 12637842 XCBKHQXUHUZDPB-UHFFFAOYSA-N 422.279 2.197 0 40 HEAB NC(=O)CC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCc2sccc2C1 12990726 NFQMOVMAXUVABA-OAHLLOKOSA-N 405.907 2.350 0 40 HEAB CCS(=O)(=O)N(CC(=O)Nc1ccccc1OC)c1ccc2c(c1)OCCO2 14400841 UOISSMSDGBCZFP-UHFFFAOYSA-N 406.460 2.261 0 40 HEAB CN(C(=O)c1cnc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14583850 JNWYQXOELQBXCL-UHFFFAOYSA-N 420.256 2.146 0 40 HEAB COC[C@@H](C)NC(=S)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 16268715 VMVTVDDYXJXYFS-CYBMUJFWSA-N 401.554 2.191 0 40 HEAB COc1ccc(OC)c(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCCCC2)c1 16944418 TVVCOLOMOMNUHD-UHFFFAOYSA-N 415.490 2.499 0 40 HEAB O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc(N3CCOCC3)[nH]c(=O)c2C1 19347801 CTJZSTCDNFSOMT-UHFFFAOYSA-N 423.395 2.216 0 40 HEAB C[C@H](C(=O)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)C2CC2)C3)C1)c1ccccc1 19459012 BZFKXNNQOZKOFD-MAUKXSAKSA-N 420.513 2.184 0 40 HEAB CN(C)c1nccc(-c2c[nH]nc2[C@@H]2CCCN2C(=O)C[C@H]2CC(C)(C)OC2=O)n1 19460920 WGFZSDHGRFXTCO-BBRMVZONSA-N 412.494 2.328 0 40 HEAB Nc1nc(C2CCN(C(=O)CCc3ccccc3)CC2)ccc1C(=O)N1CCOCC1 19754043 NTTVKUQCUMREJI-UHFFFAOYSA-N 422.529 2.475 0 40 HEAB Cc1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCO3)N2CCOCC2)cc1 19819872 AZTLOASTNWLLMU-GOSISDBHSA-N 404.488 2.076 0 40 HEAB CN(C)S(=O)(=O)N(CC(=O)NCCSc1ccccc1)c1ccc(F)cc1 20245114 BOIPRLXWHSOALK-UHFFFAOYSA-N 411.524 2.347 0 40 HEAB CCOC(=O)[C@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@H]1c1cccc(OC)c1 20637143 GVHHKAKNXSXCRW-UXHICEINSA-N 407.470 2.460 0 40 HEAB COc1ccc([C@H](CNC(=O)C(=O)Nc2c(C)cccc2C)N2CCN(C)CC2)cc1 22778547 VARYJVLEIDXWDK-NRFANRHFSA-N 424.545 2.355 0 40 HEAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2ccco2)n1CC(N)=O 23347981 KRFFNENZGLVGIG-AWEZNQCLSA-N 413.503 2.253 0 40 HEAB CCOc1ccc(CN(C)C(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1OC 31197455 JTRXBGBLNNQTCW-UHFFFAOYSA-N 403.479 2.307 0 40 HEAB O=c1n(CCN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)nc2ccccn12 32778032 WDGALDBVWBOZEE-UHFFFAOYSA-N 406.412 2.122 0 40 HEAB C[C@H](OC(=O)c1ccc(N2CCCS2(=O)=O)cc1)C(=O)N(C)c1ccccc1 32829035 VSJNBRJTAHFXSQ-HNNXBMFYSA-N 402.472 2.435 0 40 HEAB C[C@@H](NS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H](C(N)=O)C2)c1)c1ccccc1 33026808 RAKDYGUBIIQBFK-CRAIPNDOSA-N 415.515 2.064 0 40 HEAB O=C(c1cnn(-c2ccccc2)n1)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)CC1 38729506 MHYPFHWOLJEEMK-UXHICEINSA-N 419.460 2.495 0 40 HEAB C[C@H]1CN(S(=O)(=O)CCNC(=O)c2cc3c(s2)CCCCC3)C[C@H](C)O1 40089338 HTTFUENGDVOWPX-KBPBESRZSA-N 400.566 2.186 0 40 HEAB CN(C)C(=O)CN(CC(F)(F)F)C(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 40151109 INGJJRUEXSXUEA-NSHDSACASA-N 405.804 2.172 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@@H](C)NC(=O)c2ccc(Br)s2)CC1 40152433 BSPCBXARHGCQMY-SNVBAGLBSA-N 417.325 2.431 0 40 HEAB CCOC(=O)c1cccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1C 44911732 UCMIQRVPFIQQQX-SFHVURJKSA-N 418.471 2.337 0 40 HEAB COc1ccc(C(=O)NCCN2CCN(c3ccc(F)cc3)CC2)c(OC)c1OC 56997258 JTOIBYKEONMYEA-UHFFFAOYSA-N 417.481 2.404 0 40 HEAB CC(=O)Nc1ccc(NC(=O)NC[C@H]([C@H]2CCOC2)N2CCOCC2)cc1Cl 58086319 FBORWMYKXPSJEE-KBXCAEBGSA-N 410.902 2.157 0 40 HEAB Nc1nc(N2CCC3(CC2)OCCO3)ncc1C(=O)NCc1ccc(F)c(Cl)c1 65154712 GTFDXGJXLSGFBS-UHFFFAOYSA-N 421.860 2.125 0 40 HEAB biogenic Cc1ccc(F)c(S(=O)(=O)Nc2cc(N3CCCS3(=O)=O)ccc2O)c1 72307280 NJXVFKNCMXVSLI-UHFFFAOYSA-N 400.453 2.180 0 40 HEAB CS(=O)(=O)c1cnc(-c2ccncc2)nc1[C@H]1CCCN(C(=O)c2cccnc2)C1 72335801 IHGIHELBJNOPKZ-KRWDZBQOSA-N 423.498 2.357 0 40 HEAB CNc1cc([C@@H]2CC(=O)N(CCOC)C2)nc(C2CCN(C(=O)CC(C)C)CC2)n1 72341527 GNGANCNLHRRTNT-QGZVFWFLSA-N 417.554 2.233 0 40 HEAB COc1ccc(N2CCCC2=O)c(NC(=O)CCCn2nnc3ccccc3c2=O)c1 79501695 SEWRNZLPROZGTJ-UHFFFAOYSA-N 421.457 2.346 0 40 HEAB COc1cc2c(cc1OC)CN(CC(=O)N[C@@H]1C[C@@H](C)N(c3ccccc3)C1=O)CC2 95428363 TVZUPKZOAQMTGP-OXQOHEQNSA-N 423.513 2.372 0 40 HEAB O=C(CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)NCc1ccccc1F 96319187 JTLLAVDMJUJUCF-UHFFFAOYSA-N 418.900 2.352 0 40 HEAB COc1ccccc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)N3N=CC=C[C@H]3[C@@H]2C1=O 105363535 YTMORUVLRVHJGM-LEAZDLGRSA-N 401.422 2.292 0 40 HEAB biogenic COc1ccc(-c2nnc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)s2)cc1 225868031 PINQRYVJUDHFPU-GASCZTMLSA-N 412.471 2.494 0 40 HEAB CSCC[C@H](C(=O)Nc1cccc(C(N)=O)c1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 245267773 MFPYCIBNFXUJGS-BZUAXINKSA-N 403.504 2.021 0 40 HEAB O=C(CN1CCO[C@@H](c2cncc(-c3ccccc3F)n2)C1)NCc1ccccn1 257206689 BENIAARGVPRSAY-OAQYLSRUSA-N 407.449 2.367 0 40 HEAB CC(=O)N1CCN(CC(=O)Nc2cn(C)nc2C)[C@H](c2ccc(OC(C)C)cc2)C1 257306115 SSZBQZXFYXALEC-NRFANRHFSA-N 413.522 2.360 0 40 HEAB CCc1ccc(CN2CCC3(CCc4nnc(C(=O)NCCOC)n4C3)CC2)cc1 306128955 HPEWUROMOZWXQM-UHFFFAOYSA-N 411.550 2.445 0 40 HEAB COc1ccc(-c2cnc3c(N4CCN(C(=O)c5ccnn5C)CC4)nccn23)cc1 306131386 KCXMKPDHRSYCJX-UHFFFAOYSA-N 417.473 2.101 0 40 HEAB COc1ccc(CCNC(=O)C(=O)NCc2ccc(OC(C)C)cc2)cc1OC 408710361 ZICPAHSIAPQFDH-UHFFFAOYSA-N 400.475 2.466 0 40 HEAB Cn1ncc(C(=O)NCC(=O)N[C@@H]2CCOc3ccccc32)c1Cc1ccccc1 501630746 UULGVCJSTNKGBD-LJQANCHMSA-N 404.470 2.381 0 40 HEAB O=C(c1ccccc1)N1C[C@@H]2C[C@@H](O)CN2C2(CN(Cc3cccc(Cl)c3)C2)C1 514289229 JXKSNAIEOYPDAG-LEWJYISDSA-N 411.933 2.486 0 40 HEAB biogenic,in-vitro Cc1nn(C)cc1[C@H](C)NC(=O)CCSCCC(=O)N[C@@H](C)c1cn(C)nc1C 517940297 RWUAZNBJIHGVFC-KBPBESRZSA-N 420.583 2.338 0 40 HEAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCc2cncc(-c3ccco3)c2)cc1 575619584 WVKIBDWEZUCULL-UHFFFAOYSA-N 411.439 2.474 0 40 HEAB O=C(Cc1ccc(Cl)cc1)N1C[C@@H](O)[C@](O)(CN2CCC(C(F)(F)F)CC2)C1 585291575 RWLZMYQUUXRMOZ-AEFFLSMTSA-N 420.859 2.091 0 40 HEAB Cc1ccccc1[C@H]1C[C@@H](C)N(C(=O)C2CCN(c3ccc4nnnn4n3)CC2)C1 606217804 YYCNULRSAZNHDC-AEFFLSMTSA-N 405.506 2.449 0 40 HEAB FC(F)(F)c1nnc2ccc(N3CCCN(c4ncnc5cnccc45)CC3)nn12 1775971609 RKTHGAKWGZPHFL-UHFFFAOYSA-N 415.383 2.198 0 40 HEAB COc1cc(OC)cc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1 805020 AFKFMIILWNIMBV-UHFFFAOYSA-N 419.503 2.038 0 40 HEAB CCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1CC 879230 ZEKFLMYIWXZHNV-UHFFFAOYSA-N 424.548 2.405 0 40 HEAB COc1ccc(/C=C/C(=O)Nc2ncc(C)s2)cc1S(=O)(=O)N1CCOCC1 2658951 PHDYPMQBWOMFDJ-GQCTYLIASA-N 423.516 2.133 0 40 HEAB CCN(C(=O)COC(=O)c1ccc(-c2ccc(O)cc2)cc1)[C@@H]1CCS(=O)(=O)C1 3413020 FDIRYMXYNHDESU-GOSISDBHSA-N 417.483 2.252 0 40 HEAB Cc1sc2nc(SCC(=O)Nc3ccc(C(N)=O)cc3)n(C)c(=O)c2c1C 3592481 XVQUSHJCOUZEDO-UHFFFAOYSA-N 402.501 2.442 0 40 HEAB CCOc1ccc(N2C(=O)C[C@H](NCc3nnc(S)n3-c3ccccc3)C2=O)cc1 3856225 XYYDPICBESSRTG-KRWDZBQOSA-N 423.498 2.376 0 40 HEAB COc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4cccc(Cl)c4)cnc32)cc1 5033322 CRQMUOWKQSEBDH-UHFFFAOYSA-N 410.821 2.278 0 40 HEAB O=C(N[C@H]1CCOc2ccccc21)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 7214837 ZLOOYXFNWUFHAZ-KRWDZBQOSA-N 420.462 2.100 0 40 HEAB CCc1ccccc1NC(=O)CNC(=O)CN1C(=O)N[C@](C)(c2ccc(C)cc2)C1=O 8502706 BQJBOJBAGHWKNV-HSZRJFAPSA-N 422.485 2.079 0 40 HEAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)C1=O 8634516 DREMDEPPRACXER-GOSISDBHSA-N 403.341 2.414 0 40 HEAB Cc1cc(O)n2nc([C@@H]3CCCN3C(=O)Cn3nc(C)c4ccccc4c3=O)cc2n1 12154053 BBFMWVZUVQQOFR-SFHVURJKSA-N 418.457 2.125 0 40 HEAB COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4cccc(OC)c4)ccn3n2)cc1 12414450 VPHHVJXNFLRUAA-UHFFFAOYSA-N 418.453 2.497 0 40 HEAB CS(=O)(=O)Nc1cccc(C(=O)N2CCN(C(=O)CCC3CCCC3)CC2)c1 12536212 GBAASNJHKMSVGX-UHFFFAOYSA-N 407.536 2.313 0 40 HEAB CCOc1ccc(C(=O)N[C@H](C(=O)NC[C@H](C(C)C)N2CCOCC2)C(C)C)cc1 12735285 VFTKPBCXZZGQOK-RTWAWAEBSA-N 419.566 2.313 0 40 HEAB COc1ccc(C(=O)OCc2nc(-c3ccsc3)no2)cc1S(=O)(=O)N(C)C 12857499 AYPHVHNGJWGDOZ-UHFFFAOYSA-N 423.472 2.414 0 40 HEAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)CCSC)c(=O)[nH]c1=O 12872425 HDMBFXIEAUEWSQ-UHFFFAOYSA-N 420.535 2.214 0 40 HEAB Cc1ccc(NC(=O)Cn2c(CN3CCOCC3)nc3ccccc3c2=O)c(C)c1 13069607 QBWVFWYXUXIIDD-UHFFFAOYSA-N 406.486 2.484 0 40 HEAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCCc2ccc(OC)cc2)cc1 13633139 HCBAGTHDYBDRGV-UHFFFAOYSA-N 406.504 2.073 0 40 HEAB CCc1nn2c(=O)cc(COC(=O)c3cc(OC)c(OC)c(OC)c3)nc2s1 15734025 NXMDSLHVSWWTCG-UHFFFAOYSA-N 405.432 2.096 0 40 HEAB CC(C)(C)N1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 16022216 FSDWEORXXPPLQB-FVJVTNMWSA-N 419.481 2.154 0 40 HEAB Cc1ncc(C(=O)N2CCc3nc(N)c(C(=O)NCc4ccccc4)cc3C2)c(C)n1 19699403 GJHFUXIYEKIJKJ-UHFFFAOYSA-N 416.485 2.199 0 40 HEAB Nc1ncnc2nc([C@H]3CN(C(=O)C4(c5ccccc5)CCOCC4)CCO3)ccc12 19704808 SILNEFAGEXZFGO-LJQANCHMSA-N 419.485 2.255 0 40 HEAB C[C@H](OC(=O)c1ccc(NC(=O)C2CC2)s1)C(=O)Nc1ccc(C(N)=O)cc1 21725306 VEYPGPYLPKECTF-JTQLQIEISA-N 401.444 2.380 0 40 HEAB COCC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)cc21 21756739 LDNVWTJUCGBBCD-UHFFFAOYSA-N 420.487 2.430 0 40 HEAB Cc1ccc([C@H](CNC(=O)C(=O)Nc2ccc(C)c(F)c2)N2CCN(C)CC2)cc1 22582876 CLWLDWOTUNLQGS-NRFANRHFSA-N 412.509 2.486 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)N[C@@H](c2ccccc2F)c2nccn2C)c1 24364809 WLDMJNNTUMZLKS-KRWDZBQOSA-N 403.435 2.414 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(CC(N)=O)cc2)ccc1OC 24486832 JGTYEQXLJXNXOV-UHFFFAOYSA-N 419.503 2.006 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)N[C@H](C(=O)OC)C(C)C)c(Br)c1 29939844 NTOVPIDSVQXLGF-ZDUSSCGKSA-N 422.297 2.102 0 40 HEAB C[C@@H]1CN(c2ccc(C(=O)Nc3ccc(N4CCN(C)CC4)nc3)cn2)C[C@@H](C)O1 30037784 FFIXYJOKWNIBJQ-IAGOWNOFSA-N 410.522 2.094 0 40 HEAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)NC1CCCCC1 30885308 ZYPAVXHKSNKUAO-LJQANCHMSA-N 414.506 2.390 0 40 HEAB COCCn1c(SCC(=O)Nc2cc(C)ccc2OC)nc2ncccc2c1=O 31616114 DXJXMNIIZJOCGC-UHFFFAOYSA-N 414.487 2.486 0 40 HEAB Cc1cccn2c(=O)cc(CN3C(=O)N[C@](C)(c4ccc5c(c4)CCC5)C3=O)nc12 31712152 KOFKYFWLXVNQKM-HSZRJFAPSA-N 402.454 2.459 0 40 HEAB Cc1ccc(CN(C)C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 36624628 HEKRQNNLZWLTEU-UHFFFAOYSA-N 404.488 2.045 0 40 HEAB Cc1nc(SC(F)F)nc(O)c1CCC(=O)Nc1cccc(S(N)(=O)=O)c1 40051311 SPLLBFMVJSWNTD-UHFFFAOYSA-N 418.447 2.024 0 40 HEAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3ccnc(N(C)C)c3)cc2)C[C@@H](C)O1 40129101 WTCYHLLFBJPFND-HUUCEWRRSA-N 418.519 2.198 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)c2cnc(-c3ccccc3)nc2)c1 48303365 GARLXPHGZUTMLQ-UHFFFAOYSA-N 410.499 2.469 0 40 HEAB O=C(CN1CCN(CCCc2nc(-c3cccs3)no2)CC1)NCC(F)(F)F 53150651 SMTYQIVUWOATAO-UHFFFAOYSA-N 417.457 2.027 0 40 HEAB Cc1noc(-c2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)c(C)c2)n1 58148326 RVOHDNSGSMQIPE-UHFFFAOYSA-N 400.416 2.485 0 40 HEAB CCN(CC)C(=O)CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1 58157198 JJPRKMZUTHQQAI-UHFFFAOYSA-N 419.503 2.094 0 40 HEAB Cc1nc([C@@H]2CCCN2S(=O)(=O)N(C)C)nc2c1CCCN2Cc1ccccn1 72373774 YQOUYTZCCMGHDQ-SFHVURJKSA-N 416.551 2.076 0 40 HEAB CCN1C(=O)[C@H]2CN(C(=O)c3cc(-c4ccncc4)nc4ccccc34)CCN2C1=O 79026179 FSEYYDDHYBYUAG-HXUWFJFHSA-N 415.453 2.405 0 40 HEAB COc1ccc2c(c1)[C@@]1(CC2)NC(=O)N(CCCN2C(=O)c3ccccc3C2=O)C1=O 89466909 QMCJCWTTWNYPKF-HSZRJFAPSA-N 419.437 2.075 0 40 HEAB CCc1nn(C)c(CC)c1S(=O)(=O)N[C@H](c1c(C)nn(C)c1C)C(F)(F)F 95435974 YZSOGLREDWNUND-OAHLLOKOSA-N 407.462 2.477 0 40 HEAB COC[C@](C)(CC(=O)O)NC(=O)c1ccc(OCC(=O)N2[C@H](C)CCC[C@H]2C)cc1 95989851 YRJMWZRQTVQXIV-MCFFVMPBSA-N 420.506 2.465 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN([C@H](C)C(=O)Nc3ccccc3F)CC2)C1 104736635 YLKROSPFZBZSLF-FGTMMUONSA-N 404.530 2.275 0 40 HEAB COc1ccccc1OCCNC(=O)[C@@H](C)N(c1ccc(F)cc1)S(C)(=O)=O 224005765 SJDFMHLOFDFRJC-CQSZACIVSA-N 410.467 2.184 0 40 HEAB O=C(c1ccc2[nH]cnc2c1)N1CCC(n2c(=O)[nH]c3ccc(F)cc3c2=O)CC1 225762764 NYXWYAAFOSWTFS-UHFFFAOYSA-N 407.405 2.183 0 40 HEAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)CCN4C(=O)CCC4=O)cc32)cc1 225873603 KVUSKDPZTHLESU-UHFFFAOYSA-N 421.453 2.376 0 40 HEAB CN1CCN(CCCN(C)C(=O)[C@H]2[C@@H]3[C@H]2CC[C@]32CC(=O)c3ccccc3O2)CC1 248005935 BZPSMUPAUNJQFW-ASLXYRGWSA-N 411.546 2.143 0 40 HEAB COCCN1C(=O)Cc2c(C)nc([C@@]3(C)CCCN3C(=O)c3scnc3C)nc21 257279055 OEUYAIJEZIWEBS-HXUWFJFHSA-N 415.519 2.237 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N(C)C(=O)CCn2ccnc2)CC1 257295157 QXEZIKQOLKVHAP-QNWVGRARSA-N 412.534 2.109 0 40 HEAB Cc1ccc(CNC(=O)c2nnc(CN3CCO[C@@]4(CCCOC4)C3)s2)cc1 510613473 HDQKGDGBGWTCHO-FQEVSTJZSA-N 402.520 2.158 0 40 HEAB O=C(CCn1ccnc1)Nc1cccc(C(=O)N[C@H]2CCN(c3ccccn3)C2)c1 511156352 OFOVIWJSRDNJMH-IBGZPJMESA-N 404.474 2.316 0 40 HEAB COc1cc(OC)nc(N2CCOC[C@@]3(CC(=O)N([C@@H](C)c4ccccc4)C3)C2)n1 585104508 OOTXJIQSDSWADJ-AOMKIAJQSA-N 412.490 2.310 0 40 HEAB O=C(NCc1ccc(F)cc1F)[C@H]1C[C@]2(CO1)CN(Cc1ccncc1)CCO2 2056226298 OUHLMRCDHBXVFV-TZIWHRDSSA-N 403.429 2.036 0 40 HEAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCCC3)cc2c1 893571 DAISXIIGXCDSHG-FXAWDEMLSA-N 408.506 2.441 0 40 HEAB CCNc1nc(NC(C)C)nc(OCCNS(=O)(=O)c2cc(C)ccc2C)n1 2269955 PDJYIGXKUZPGCO-UHFFFAOYSA-N 408.528 2.098 0 40 HEAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cc(C)ccn1 2769774 LLQDJIZAVJMFRS-INIZCTEOSA-N 401.488 2.423 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)cc1 2781153 CWZROKDYTFVYMG-UHFFFAOYSA-N 407.402 2.444 0 40 HEAB Cc1ccc(N2C(=O)c3cccc4c(NC(CO)(CO)CO)ccc(c34)C2=O)cc1C 3045191 BGSJZZBMKQFQHV-UHFFFAOYSA-N 420.465 2.385 0 40 HEAB O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)N1CCCc2ccccc21 4139740 JRWGPSOTOGRNFI-UHFFFAOYSA-N 400.442 2.016 0 40 HEAB O=C1N[C@@H](c2ccc(C(=O)O)cc2)[C@@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 4269839 VNJFEEZJUVVZBF-SUNYJGFJSA-N 408.332 2.489 0 40 HEAB COc1ccccc1NC(=O)CN1CCCN(Cc2ccccc2F)S1(=O)=O 4483348 FIFBCKXMJAKUDL-UHFFFAOYSA-N 407.467 2.226 0 40 HEAB CCNC(=O)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 4519609 CGMXMONUZPLISC-AWEZNQCLSA-N 400.909 2.169 0 40 HEAB Cn1c(=O)oc2cc(S(=O)(=O)NCCOc3ccc(F)cc3)c(Cl)cc21 5428871 WDFZAWSTYSBZNT-UHFFFAOYSA-N 400.815 2.281 0 40 HEAB CCOC(=O)c1cc(-c2ccccn2)nc2c1c(=O)n(C)c(=O)n2Cc1ccccc1 5699240 FVBVANOXMULPMH-UHFFFAOYSA-N 416.437 2.382 0 40 HEAB CCOC(=O)[C@]12CCC[C@]1(O)N(NC(=O)c1cccc(Cl)c1)C(C)=C2C(=O)OC 5723328 INTVBSNMZXAIRL-WOJBJXKFSA-N 422.865 2.169 0 40 HEAB COCCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(OC)c(Cl)c3)ccc2c1=O 6732976 CLCZLTSFNONXAV-UHFFFAOYSA-N 403.822 2.251 0 40 HEAB O=C(NC1=NCCS1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 6852206 ZCSJFEKVFBWNLH-UHFFFAOYSA-N 403.529 2.460 0 40 HEAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1ccc(N2CCCC2=O)cc1 7081314 DPVQTNYCJXLXBX-QHCPKHFHSA-N 418.453 2.145 0 40 HEAB COc1ccc(NC(=O)c2nnn(CC(=O)Nc3cccc(C)c3C)c2N)c(OC)c1 8595508 HCJSOQMDQPRITK-UHFFFAOYSA-N 424.461 2.385 0 40 HEAB O=C(O)c1cc(S(=O)(=O)Nc2ccc(I)cc2)ccc1O 8835890 TURJZYHTQNJEHS-UHFFFAOYSA-N 419.196 2.496 0 40 HEAB CCOc1c(CC)cnc2c1c(=O)n(CC(=O)Nc1ccc(C)cc1C)c(=O)n2C 9571715 QAANTZNTBYRGRZ-UHFFFAOYSA-N 410.474 2.312 0 40 HEAB C[C@H](NC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccccc1 10208266 PCGHBUWOKJXOPU-AWEZNQCLSA-N 409.533 2.329 0 40 HEAB COc1ccc(S(N)(=O)=O)cc1C(=O)OCc1c(F)c(F)c(F)c(F)c1F 10456097 FZFKKUUDENMTBK-UHFFFAOYSA-N 411.304 2.395 0 40 HEAB COC(=O)c1ccc(NC(=O)c2cc(Br)ccc2-n2cnnn2)cc1 12323045 YBEJPRNCJLZTKC-UHFFFAOYSA-N 402.208 2.464 0 40 HEAB CCOC(=O)C1=C(C)N([C@H]2CCS(=O)(=O)C2)C(=O)N[C@H]1c1c(F)cccc1F 12818249 DZVTZSZEKZKHBG-MEDUHNTESA-N 414.430 2.055 0 40 HEAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2cccc(CN3CCCC3=O)c2)c1 12997218 NSLQPGOXMCKFLV-UHFFFAOYSA-N 401.488 2.312 0 40 HEAB CC(C)c1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)s1 13956335 GYLLTXJMJYCAJJ-UHFFFAOYSA-N 421.508 2.044 0 40 HEAB Cc1ccc(S(=O)(=O)CCC(=O)NCC2(N3CCOCC3)CCCCC2)cc1 14129302 UZOOLBRCTNHFPZ-UHFFFAOYSA-N 408.564 2.310 0 40 HEAB COc1ccc(NC(=O)CCc2nnc3c(=O)n(-c4ccc(OC)cc4)ccn23)cc1 15736428 SAZSMYMBGOZVQW-UHFFFAOYSA-N 419.441 2.469 0 40 HEAB Cc1cc(C(=O)N2CCC(O)(Cn3cnc4cc(Cl)ccc4c3=O)CC2)on1 19119679 WYSSQNOHYFARAV-UHFFFAOYSA-N 402.838 2.014 0 40 HEAB COc1cc([C@H](c2nnnn2C2CCCC2)N2CCN(C)CC2)cc(OC)c1OC 19367063 YRTYDLGZBIUHCB-LJQANCHMSA-N 416.526 2.151 0 40 HEAB CNc1nc([C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)nc2c1CN(C)CC2 19710610 HBPKMBRJYTXEOG-CQSZACIVSA-N 419.526 2.214 0 40 HEAB CN(CCCNS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)Cc1ccccc1 21108617 PKHQPJQFRPSGMN-UHFFFAOYSA-N 423.922 2.471 0 40 HEAB O=C(Cn1nc2c(c1NC(=O)Cc1ccc(F)cc1)CSC2)NC[C@H]1CCCO1 23139120 JRIOCPXCRTYFOR-OAHLLOKOSA-N 418.494 2.245 0 40 HEAB CCN(Cc1ccccc1)C(=O)[C@H](C)Sc1nnc([C@@H]2CCS(=O)(=O)C2)n1C 32777820 UGOROAJOXMZQLB-GOEBONIOSA-N 422.576 2.247 0 40 HEAB COc1ccccc1[C@@H](NC(=O)c1ccc(N2CCOCC2)nc1)c1nccn1C 32882263 BOLMSEZNTCKNLG-HXUWFJFHSA-N 407.474 2.180 0 40 HEAB O=c1c(Cl)c(NC[C@@H]([C@@H]2CCOC2)N2CCOCC2)cnn1Cc1ccccc1 32908997 IHXOQCYUOWACFG-MJGOQNOKSA-N 418.925 2.094 0 40 HEAB O=C(NCc1nnc2n1CCC2)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1 40069902 QQSNDRHXNGKAOD-UHFFFAOYSA-N 408.911 2.281 0 40 HEAB COc1cc(Cl)c(C)cc1NC(=O)NCCS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1 43349050 DOANUQZNNVEBND-STQMWFEESA-N 419.931 2.218 0 40 HEAB COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)NCc3ccc(C)cc3)c2C)c1 71327258 MSBGSIUNLDCWTA-UHFFFAOYSA-N 423.473 2.481 0 40 HEAB Cc1nccn1-c1ccc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)nn1 77197079 SDAOZVJPMQVLML-UHFFFAOYSA-N 418.910 2.135 0 40 HEAB C[C@@H](C(=O)N1CCC(C(=O)NCCCN2CCCC2)CC1)n1cnc2ccccc21 83888526 BAPXQZCYOSQUOJ-SFHVURJKSA-N 411.550 2.438 0 40 HEAB CC(C)N1C(=O)[C@H](NC(=O)C(=O)NC2CC(C)(C)NC(C)(C)C2)c2ccccc21 96791762 YTTHBHUULYGIOJ-QGZVFWFLSA-N 400.523 2.024 0 40 HEAB COc1ccc2c3c1O[C@]14COC(=O)[C@@]5(C)C[C@]6(C=C[C@@]51OC)[C@@H](C2)N(C)CC[C@@]364 100393873 PZKAYVANKZBCJJ-YSCRHRQFSA-N 409.482 2.233 0 40 HEAB biogenic,in-vitro Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H](C5)[C@H]4C3=O)cc2)n1 101054882 XDOKJIOIPZURBB-DTDBQYNISA-N 424.482 2.206 0 40 HEAB CCOC(=O)[C@@H]1[C@H](c2ccc(OC(F)F)cc2)NC(=S)N[C@@]1(O)C(F)(F)F 106213714 XBSLACCROILRRT-BHDSKKPTSA-N 414.352 2.237 0 40 HEAB CCOC(=O)[C@]1(CN)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1 218107449 ISKDFYVKIGXWFK-ZJOUEHCJSA-N 403.500 2.452 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)NCCCc2ccc(F)cc2)Oc2ccccc21 218788874 XNIZRNYMZKSQBU-LJQANCHMSA-N 406.479 2.492 0 40 HEAB CCS(=O)(=O)N1CCC[C@H](C(=O)N[C@@H]2CC(C)(C)Oc3ccc(OC)cc32)C1 260512338 WFIWMUDDEQDGAP-WMLDXEAASA-N 410.536 2.475 0 40 HEAB COC[C@@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)C1 408701515 ZBSNCIGWGCOTTF-WBVHZDCISA-N 412.552 2.370 0 40 HEAB COCc1ccc(OC)c(S(=O)(=O)Nc2ccc3nc4n(c(=O)c3c2)CCC4)c1 556793162 VGWCRRUZORMBKQ-UHFFFAOYSA-N 415.471 2.299 0 40 HEAB CC(CNC(=O)[C@H](c1ccccc1)N(C)C)CNC(=O)[C@H](c1ccccc1)N(C)C 565883714 CINDQGWPGMOYAS-VXKWHMMOSA-N 410.562 2.461 0 40 HEAB Cc1c(C(=O)N2CC[C@@]3(CCN(Cc4ccccc4)C3)C2)cnn1-c1ccc(O)nn1 582411682 PERHAYLFQBVICP-HSZRJFAPSA-N 418.501 2.415 0 40 HEAB Cc1cc(C)n(-c2ccc(=O)n(CC3CN(C(=O)c4ccc5ccccc5n4)C3)n2)n1 585605630 KFAUSAHWNBYGAD-UHFFFAOYSA-N 414.469 2.366 0 40 HEAB COc1ccccc1C1(C(=O)N[C@@H]2CCN(CCN3CCOCC3)C2)CCCCC1 645467538 DWUXEIRPDMEAOC-HXUWFJFHSA-N 415.578 2.420 0 40 HEAB Cc1ccc(CN2CCC3(CC2)N(Cc2ccccc2)C(=O)[C@H]2CN(C)CCN23)cn1 1772595183 AITCXAJWBHYRBG-HSZRJFAPSA-N 419.573 2.341 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 931247 JAYHLRVQPYOIDC-UHFFFAOYSA-N 408.545 2.464 0 40 HEAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Cl)cc1 1038106 NNQYPRZDMYXNCV-UHFFFAOYSA-N 400.909 2.352 0 40 HEAB Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)NC(=O)NCc3ccccc3)ccc12 2644587 FWCPRLKWKOGKAO-UHFFFAOYSA-N 424.409 2.049 0 40 HEAB COc1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c(OC)c1 3600881 ADKJJXKDFFEQNC-JOCHJYFZSA-N 409.442 2.426 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)N2CCc3ccccc32)cc1C 5229270 DFTMEJJDHCHNLU-INIZCTEOSA-N 416.499 2.103 0 40 HEAB Cc1c(C)c2c(OCC(=O)NCCC(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3 6623967 VHQYFVSMJBGZFY-UHFFFAOYSA-N 403.431 2.483 0 40 HEAB biogenic CCOc1cc2c(cc1CNC(=O)CCN1C(=O)NC3(CCCC3)C1=O)O[C@@H](C)C2 8273393 UVIRKDSFRYLOJH-AWEZNQCLSA-N 415.490 2.280 0 40 HEAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(c3ccccc3)C2=O)cc1OC 9419654 AGDJUWDLCLCHHE-SFHVURJKSA-N 423.347 2.449 0 40 HEAB CCOC(=O)C1=C(COC(=O)[C@H](O)c2ccccc2)NC(=O)N[C@@H]1c1ccccc1 10031450 XQFODTLCLHKGCA-RTBURBONSA-N 410.426 2.135 0 40 HEAB COC(=O)c1cc(NC(=O)c2ccc(NS(C)(=O)=O)c(C)c2)cc(C(=O)OC)c1 10314172 FVYBPMVDVATEFZ-UHFFFAOYSA-N 420.443 2.192 0 40 HEAB COc1ccc(NC(C)=O)cc1NC(=O)CCNS(=O)(=O)c1ccc(C)cc1 11657420 LVBPQHRJLUZOQM-UHFFFAOYSA-N 405.476 2.269 0 40 HEAB CCn1c(=O)n(CCC(=O)Nc2cc(S(N)(=O)=O)cc(C)c2C)c2ccccc21 12758755 JXEDWKJSWOGXQO-UHFFFAOYSA-N 416.503 2.116 0 40 HEAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1 14637429 OUNKHVCYLFSQPO-QGZVFWFLSA-N 417.531 2.337 0 40 HEAB Cc1c(S(=O)(=O)N2CC(n3nc(-c4ccccc4)ccc3=O)C2)cnn1C(F)F 19553044 ZYUNANWJSZEMSN-UHFFFAOYSA-N 421.429 2.056 0 40 HEAB Cc1cc(-c2cc(N)c(=O)n([C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)n2)c(C)o1 19567725 SNMWWGALZGFSIG-LBPRGKRZSA-N 410.430 2.308 0 40 HEAB Cc1cc(S(=O)(=O)N2CC[C@@H](c3nc(-c4ccncc4)cc(=O)[nH]3)C2)ccc1F 19570762 RZYYNLHNVURMLQ-OAHLLOKOSA-N 414.462 2.458 0 40 HEAB Cc1cccc(Cc2cc(C)nc([C@@H]3CCCN3C(=O)CN3CCNC(=O)C3)c2)c1 19691973 UBDJCPPXUVBQCY-QFIPXVFZSA-N 406.530 2.385 0 40 HEAB COc1ccc(CNC(=O)[C@@H]2CN(C(=O)c3ccccc3)Cc3cn(C)nc32)cc1 19701524 VMMWWOYRMIZHMW-HXUWFJFHSA-N 404.470 2.485 0 40 HEAB O=C(NCCc1ccc(Cl)cc1)[C@H]1CCN(C(=O)Cn2nnc3ccccc32)C1 19747935 PPIRGMFXBCMHDO-INIZCTEOSA-N 411.893 2.292 0 40 HEAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3cccc4ncccc34)CC2)C1 22810783 HJSWVPMISDLWKA-OALUTQOASA-N 423.561 2.295 0 40 HEAB O=C(NCCC(=O)N1CCCC1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 25254151 UJZFDVXLXFYHPT-UHFFFAOYSA-N 419.478 2.369 0 40 HEAB CC(C)(Oc1ccc(F)cc1)C(=O)OCC(=O)N(CCC(N)=O)c1ccccc1 30502988 OKROYVPPNHLMHJ-UHFFFAOYSA-N 402.422 2.435 0 40 HEAB NC(=O)CN(CCn1c(=O)oc2ccccc21)Cc1ccc(Br)cc1 40152853 RWVSRWDADOKNRY-UHFFFAOYSA-N 404.264 2.345 0 40 HEAB Cc1cccc(OCCN2C(=O)N[C@](C)(c3ccc(S(C)(=O)=O)cc3)C2=O)c1 42181107 WLZWIEQBLNVGDV-HXUWFJFHSA-N 402.472 2.245 0 40 HEAB COc1cc(CCC(=O)N2CCC(CN3CCOCC3)CC2)cc(OC)c1OC 47423062 YGLJCQGONODNMN-UHFFFAOYSA-N 406.523 2.216 0 40 HEAB CCOC(=O)C1=C(CNCCCC(=O)OC)NC(=O)N[C@H]1c1ccc(SC)cc1 57531523 SBYDOMVEVJSNMK-SFHVURJKSA-N 421.519 2.122 0 40 HEAB CCc1ccc(C(=O)N2CCN(CC3=NS(=O)(=O)c4ccccc4N3)CC2)cc1 69946651 FWWGDXNXXISWHC-UHFFFAOYSA-N 412.515 2.220 0 40 HEAB Cc1ccnc(NC(=O)CNC(=O)N2CCN(c3nsc4ccccc34)CC2)c1 72400801 AZSOPTAWCXVXBC-UHFFFAOYSA-N 410.503 2.470 0 40 HEAB O=C(C[C@@H]1N=C(O)N(CCc2ccccc2)C1=O)N1CCO[C@H](c2ccccc2)C1 95472674 KQEIZPGCOOZGOY-PMACEKPBSA-N 407.470 2.344 0 40 HEAB O=C(Nc1ccc(OC(F)F)c(F)c1)N1CCC(N[C@@H]2CCS(=O)(=O)C2)CC1 95971980 PWYUWUSFKHKEAQ-CYBMUJFWSA-N 421.441 2.200 0 40 HEAB CN1CCN(C[C@@H]2CO[C@]3(CCCN(C(=O)c4cccc5cccnc45)C3)C2)CC1 96075626 UWNXBPIFUKVYHA-NTKDMRAZSA-N 408.546 2.494 0 40 HEAB CC(C)CS(=O)(=O)C1CCN(C(=O)CCc2ccc(S(C)(=O)=O)cc2)CC1 96374455 HGINORNIQFHSFC-UHFFFAOYSA-N 415.577 2.085 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2cc(C)ccc2OC)cc1 107831768 WOBBLGGFWUDTJI-AWEZNQCLSA-N 420.487 2.486 0 40 HEAB O=C1CCCN1Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 223698059 QGDVLKXBDXWQQS-UHFFFAOYSA-N 402.472 2.059 0 40 HEAB COC(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)c1 225683022 JOYHEBDHWPGIBJ-UHFFFAOYSA-N 408.457 2.196 0 40 HEAB COc1ccc(NC(=O)[C@]23C[C@@H]2CN(Cc2ccccc2)S3(=O)=O)cc1OC 225948130 BOWMRNMQHJAILH-QRWLVFNGSA-N 402.472 2.247 0 40 HEAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2c(OC)cccc2OC)cc1 226044153 TXOHCUJCUUTENZ-UHFFFAOYSA-N 422.503 2.039 0 40 HEAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)N1CCCC1 408543845 RTZWQABFCGOQBF-UHFFFAOYSA-N 421.954 2.467 0 40 HEAB COC(=O)c1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCOCC3)c2)cc1 408607854 QRFMCIMTMJKFJK-UHFFFAOYSA-N 418.471 2.055 0 40 HEAB CCOc1ccc(N(CC(=O)Nc2cccc(NC(C)=O)c2)S(C)(=O)=O)cc1 408629932 KQKBJWPHZVHXEC-UHFFFAOYSA-N 405.476 2.448 0 40 HEAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccccc3O)c2=O)=N[C@H]1c1ccco1 408731568 LVBJKYQMSZAOBK-QMJOVRGKSA-N 410.451 2.206 0 40 HEAB Cc1noc([C@H]2CCCN2CC(=O)Nc2cccc(C(=O)N3CCSCC3)c2)n1 552057538 ZFHFQWBZVGIHQB-QGZVFWFLSA-N 415.519 2.343 0 40 HEAB CN(C)c1ncc2c(n1)[C@]1(CCCN(C(=O)c3cc(-c4ccccn4)[nH]n3)C1)CC2 1704315921 RHFJVVAPHCTCGH-JOCHJYFZSA-N 403.490 2.448 0 40 HEAB COc1cc2ncnc(N3CCO[C@H](C(=O)N4CCC(F)(F)CC4)C3)c2cc1OC 2087146124 FTYPADBPZGAABO-KRWDZBQOSA-N 422.432 2.110 0 40 HEAB COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)c1 2723470 PLQOFCWTXWFQKI-UHFFFAOYSA-N 402.432 2.248 0 40 HEAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccc(F)c1 3433895 LQHQDGWENPBIQL-UHFFFAOYSA-N 406.435 2.406 0 40 HEAB C[C@@H](OC(=O)c1ccccc1OC(F)F)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3534991 QLKMILGTJDHILV-SNVBAGLBSA-N 414.386 2.119 0 40 HEAB CCCn1c(=O)c2c(nc3n(-c4ccc(C(=O)OCC)cc4)c(C)cn23)n(C)c1=O 4250691 DOSGJEGVDOSMTE-UHFFFAOYSA-N 409.446 2.034 0 40 HEAB COc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N(C)C)nnc23)cc1 4269274 AGRLNAMJZDBMFA-UHFFFAOYSA-N 409.471 2.222 0 40 HEAB COC(=O)C1CCN(C(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2C)CC1 5044508 SMIJFGAIXPKMME-UHFFFAOYSA-N 413.474 2.117 0 40 HEAB CC[C@]1(C)NC(=O)N(NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)C1=O 8747834 FFALDYGGCAIDQM-FQEVSTJZSA-N 400.435 2.165 0 40 HEAB COCCn1c(SCC(=O)Nc2ccc(Br)cc2)nc(O)cc1=O 9316645 MZWYZBXHDGNYSP-UHFFFAOYSA-N 414.281 2.089 0 40 HEAB O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9823068 AYTXLCMZOMTCSZ-UHFFFAOYSA-N 422.489 2.475 0 40 HEAB CCN(C(=O)CSc1nc(Cc2ccccc2)c(C)[nH]1)[C@@H]1CCS(=O)(=O)C1 9946665 NFSRPIKMHUEGFU-MRXNPFEDSA-N 407.561 2.437 0 40 HEAB CCc1ccc(NC(=O)Cn2ccn(-c3ccc(OC)c(OC)c3)c(=O)c2=O)cc1 10272865 DBLRMPRGDFHNEL-UHFFFAOYSA-N 409.442 2.218 0 40 HEAB COc1cc(C(=O)O[C@H](C)C(=O)Nc2c(F)cccc2F)ccc1OCC(N)=O 10906725 IAFNUNXBEUWGKV-SNVBAGLBSA-N 408.357 2.022 0 40 HEAB CCOc1cc2c(cc1NC(=O)CN1C(=O)c3ccccc3S1(=O)=O)O[C@H](C)C2 11232996 UIUYWMJSAXIVLF-GFCCVEGCSA-N 416.455 2.192 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)N2CCCCCC2)C(C)C)cc1 11487922 IBKLNXDSOAKAIV-IBGZPJMESA-N 410.536 2.244 0 40 HEAB CC(C)c1cc(C(=O)N2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)[nH]n1 12220342 JOPVVCBDGBLNEB-SFHVURJKSA-N 403.508 2.115 0 40 HEAB Cc1noc(C)c1CCNC(=O)[C@@]1(Cc2cc([C@H]3CCOC3)no2)CCCNC1 12366008 VWIRQQFQYMTLCA-HRAATJIYSA-N 402.495 2.055 0 40 HEAB Cc1ccc2nc3c(cc(C(=O)NC[C@H]4COc5ccccc5O4)n3C)c(=O)n2c1 12421569 KVAFQVZTOAGYKF-AWEZNQCLSA-N 404.426 2.064 0 40 HEAB O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)NCc2ccccn2)cc1 12539472 JLCCCZYHUMBFJH-UHFFFAOYSA-N 411.270 2.413 0 40 HEAB CC(C)C(=O)N1CCC(C(=O)NCCNC(=O)c2ccc(C(F)(F)F)cc2)CC1 12737568 VVQQBBRREFFEMR-UHFFFAOYSA-N 413.440 2.446 0 40 HEAB O=C(c1ccc2ccccc2n1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12780343 WVUHUOAKJVYYPI-OAQYLSRUSA-N 403.438 2.359 0 40 HEAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nnnn1C1CC1 12784486 BOIMMCOEHFQUOJ-UHFFFAOYSA-N 414.413 2.216 0 40 HEAB COc1cc(C)c(NC(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)cc1OC 12825199 XKRZAGWYVSIXNF-UHFFFAOYSA-N 409.442 2.023 0 40 HEAB Cc1cccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1C 12939714 BDTGTEGDPGWOIU-UHFFFAOYSA-N 415.515 2.336 0 40 HEAB Cn1c(CCCNC(=O)[C@@H]2CCCO2)nc2cc(NC(=O)c3cccnc3)ccc21 13730640 IZCULSCQYLYGGX-IBGZPJMESA-N 407.474 2.448 0 40 HEAB Cc1nccn1CC1(O)CCN(C(=O)C2CN(Cc3ccc(Cl)cc3)C2)CC1 19287838 MMJPGPVQAHPSMV-UHFFFAOYSA-N 402.926 2.330 0 40 HEAB CN(C)c1nccc(-c2c[nH]nc2[C@H]2CCCN2C(=O)C[C@@H]2CC(C)(C)OC2=O)n1 19460919 WGFZSDHGRFXTCO-CZUORRHYSA-N 412.494 2.328 0 40 HEAB CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1C[C@@H](C)O[C@H](C)C1)OCO3 20171790 JQUWQWDHVMEBRJ-VXGBXAGGSA-N 403.435 2.121 0 40 HEAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccncc1 20761808 AGGDSGDVZDJODM-ICSRJNTNSA-N 405.458 2.246 0 40 HEAB biogenic O=c1cc(CN2CCN(Cc3nc(-c4ccsc4)no3)CC2)nc2sccn12 22788136 HBTXYPUWIHGOTA-UHFFFAOYSA-N 414.516 2.185 0 40 HEAB O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)N1CCC(c2ccccc2)=N1 22806438 KTNPJUBNBMZGCW-UHFFFAOYSA-N 404.514 2.376 0 40 HEAB COc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)c3ccn(C)n3)nc12 23128161 FJKAWTGMXQCXPJ-UHFFFAOYSA-N 415.519 2.326 0 40 HEAB CN(C)[C@@H](CNC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccsc1 26392763 YYPKGNGEBFVJRF-SFHVURJKSA-N 422.576 2.067 0 40 HEAB O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1cnc2ccccn2c1=O 32899938 GRZPGVPRNCVEGH-UHFFFAOYSA-N 424.438 2.018 0 40 HEAB O=C(c1ccc(C(F)(F)F)cn1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 32903057 ZWOSQAMYJNNERQ-UHFFFAOYSA-N 413.421 2.388 0 40 HEAB Cc1cc2n(CC(=O)Nc3cccc(C(=O)NC4CC4)c3)c(=O)c3ccccc3n2n1 32909172 LZLGEOCUIIXIJQ-UHFFFAOYSA-N 415.453 2.489 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 34863386 IPCRYEIXMPXJGP-STQMWFEESA-N 403.932 2.442 0 40 HEAB O=c1cc(CN2CCN(S(=O)(=O)c3cccs3)CC2)c2ccc(O)cc2o1 34898219 SVDPHFVJEWLSTJ-UHFFFAOYSA-N 406.485 2.067 0 40 HEAB O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccc2c(c1)CCC2 35380189 CPQKXJAZEXLPMW-QFIPXVFZSA-N 421.497 2.098 0 40 HEAB O=S(=O)(c1cccs1)N1CCN(Cc2nnc(-c3ccc(F)cc3)o2)CC1 36425529 NSHPBSYDMIEIGB-UHFFFAOYSA-N 408.480 2.444 0 40 HEAB O=C(NCC1(c2cccs2)CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 38593075 VJKJOXXNKNNNBX-UHFFFAOYSA-N 406.529 2.231 0 40 HEAB C[C@H]1C[C@@H](C)CN(Cc2ccc(CNC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)C1 48309891 QNDZLZULGKAQFG-HDICACEKSA-N 421.607 2.452 0 40 HEAB COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1 56909762 XKCQCBXTCUHZJB-UHFFFAOYSA-N 408.458 2.054 0 40 HEAB COCCCN1C(=O)c2ccc(C(=O)N(CCC(N)=O)c3cccc(C)c3)cc2C1=O 58244822 CDTWIVUNOBYQHV-UHFFFAOYSA-N 423.469 2.150 0 40 HEAB COC(=O)Cc1nc(NC(=O)Cn2ccc3cc(OC)ccc32)sc1C(=O)OC 61717658 ZAOVKFOWFDDMRU-UHFFFAOYSA-N 417.443 2.247 0 40 HEAB CC(C)n1cc(CCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccccc21 79488878 CJKPASNHKYCYQV-LJQANCHMSA-N 417.575 2.486 0 40 HEAB O=C(NCCCn1ccnc1-c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 90583500 JTRMSNUSRNWKSS-UHFFFAOYSA-N 406.442 2.102 0 40 HEAB CCNC(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc(CC(=O)OCC)cc2)c1 223016746 DGHHVCWXWUHMKF-UHFFFAOYSA-N 420.487 2.351 0 40 HEAB COc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NC[C@@H]3CCCO3)c2)cc1 224280371 HMYMXVRLHWBYPP-SFHVURJKSA-N 404.488 2.429 0 40 HEAB O=S(=O)(NCc1nnc2ccc(-c3ccsc3)nn12)c1ccc2c(c1)CCO2 238961474 YMXDNMWSRWRASL-UHFFFAOYSA-N 413.484 2.266 0 40 HEAB CC(=O)NC1CCN(C[C@]2(O)CCCN(C(=O)c3ccc(C)c(F)c3)CC2)CC1 257200416 ADFPWFWQDDGQHW-QFIPXVFZSA-N 405.514 2.092 0 40 HEAB Cc1ccc(CN(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 260826427 AERMUABYFDKAGX-MRXNPFEDSA-N 418.515 2.405 0 40 HEAB CCC(=O)N1CC[C@@]2(C1)CN(Cc1csc(C)n1)S(=O)(=O)c1ccccc1O2 306123544 APSJDVHHQKIKPV-LJQANCHMSA-N 421.544 2.416 0 40 HEAB CN1CCN(C(=O)c2ccnn2C)C[C@H]1c1nnn2cc(-c3ccsc3)ccc12 306129152 HVWDCQOLVQIVKP-SFHVURJKSA-N 407.503 2.320 0 40 HEAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)cc1C 409378186 NJXUZTJYJNINNO-UHFFFAOYSA-N 404.488 2.342 0 40 HEAB O=C1C[C@@H](C(=O)NC2CCCC2)NC(=O)c2ccccc2OCCCCCCN1 1615161635 WBQHUFJROHVNPR-SFHVURJKSA-N 401.507 2.303 0 40 HEAB O=C(CSc1nnc2c(=O)n(-c3ccccc3)ccn12)NCc1ccc(F)cc1 1889277377 MJUMCFBMCREJCG-UHFFFAOYSA-N 409.446 2.428 0 40 HEAB COc1ccc(NC(=O)CSc2nnnn2-c2cc(OC)ccc2OC)cc1 932122 DDVRHTYNISZYHJ-UHFFFAOYSA-N 401.448 2.419 0 40 HEAB O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCN(c2ccccc2)CC1 3335218 BADMJDYAMSFCLQ-UHFFFAOYSA-N 419.572 2.424 0 40 HEAB CC(C)N1CCc2c(sc(NC(=O)[C@@H]3COc4ccccc4O3)c2C(N)=O)C1 4088589 OCDWHYKUQSCUCR-HNNXBMFYSA-N 401.488 2.392 0 40 HEAB CCCCc1ccc(-n2c(C)cn3c4c(=O)n(CCCO)c(=O)n(C)c4nc23)cc1 4303855 NGNDSDCFIRGURV-UHFFFAOYSA-N 409.490 2.172 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc2c(c1)OCO2 4998512 NAARQPVNKWSFBL-UHFFFAOYSA-N 412.851 2.337 0 40 HEAB COc1cc(OC)cc(C(=O)OCc2nc3ccc(OC)cc3[n+]([O-])c2C(C)=O)c1 5500020 FQATZLUAZKXJQS-UHFFFAOYSA-N 412.398 2.454 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Oc3ccc4c(c3)OCO4)c2)C[C@H](C)O1 6558083 AURHVOHJKIWTFL-KBPBESRZSA-N 419.455 2.432 0 40 HEAB O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O)Nc1cccc(F)c1 8769273 NKWMFSBWLQZEHC-UHFFFAOYSA-N 410.449 2.351 0 40 HEAB O=C(COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)NCc1cccs1 8769861 PFJFFIJWNPOIJK-UHFFFAOYSA-N 418.496 2.039 0 40 HEAB NC(=O)c1ccccc1NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1 9058713 PCGUWRWWVDZFHG-UHFFFAOYSA-N 420.469 2.234 0 40 HEAB O=C(NCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2 9454776 VBGRMCXFBBUXOR-MRXNPFEDSA-N 410.426 2.280 0 40 HEAB O=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)NC[C@@H]1CCCO1 11498979 GWGFOIQIHUXILD-NSHDSACASA-N 410.879 2.123 0 40 HEAB CCc1cc(CC)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2)n1 12518791 BPZRVRXLSLDVDG-UHFFFAOYSA-N 412.881 2.436 0 40 HEAB COc1cccc(N2C[C@H](C(=O)N3CCC(NC(=O)c4ccccc4)CC3)CC2=O)c1 12882372 IISKMFZBIVNZFB-GOSISDBHSA-N 421.497 2.469 0 40 HEAB COc1cc([C@H]2[C@@H](C(=O)OC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)C)ccc1O 13582409 FWDVEWRYQLATFP-ZVVDCOBXSA-N 422.474 2.344 0 40 HEAB Cc1cc(C(=O)Cn2cc(S(=O)(=O)N(C)C)ccc2=O)c(C)n1CCC(C)C 14188522 OBMJJTFVKBRRLQ-UHFFFAOYSA-N 407.536 2.446 0 40 HEAB Cc1noc(CCC(=O)N2CCC[C@@H](N(C)S(=O)(=O)c3cccc(F)c3)CC2)n1 19749893 YQXUGAHYZPXCHJ-MRXNPFEDSA-N 424.498 2.152 0 40 HEAB CN1CCN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1 19877951 XKENWMPKJPNQFC-UHFFFAOYSA-N 407.923 2.309 0 40 HEAB CCOc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C 20033379 DOJUOHYXFNVOJA-UHFFFAOYSA-N 418.515 2.345 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@H](C)C(=O)NCC(C)C)n2c1 22069528 AUDONVOLGYDBDJ-CYBMUJFWSA-N 413.569 2.013 0 40 HEAB Cc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(F)cc2F)N2CCN(C)CC2)cc1 22582718 BMGPCODSKBJDDQ-HXUWFJFHSA-N 416.472 2.317 0 40 HEAB COc1ccc(CNC(=O)C(=O)NCC2CCN(Cc3cccs3)CC2)cc1 23127522 UIWDAJGJEFSDDX-UHFFFAOYSA-N 401.532 2.401 0 40 HEAB CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccc(C(=O)NC3CC3)c1)C2=O 23673520 JYLMXBNOLONAFM-UHFFFAOYSA-N 412.490 2.408 0 40 HEAB Cc1cc(Br)ccc1NC(=O)CN(C)[C@H](C)c1nc(N)nc(N(C)C)n1 27353613 MABBSZVNJOXMSK-LLVKDONJSA-N 422.331 2.222 0 40 HEAB CS(=O)(=O)N(CC(=O)NC[C@H]1COc2ccccc2O1)c1cccc(Cl)c1 31242048 QYCGWGLMEIOUEE-HNNXBMFYSA-N 410.879 2.062 0 40 HEAB CC(C)CNC(=O)NC(=O)CSc1nc(CN2CCOCC2)nc2ccccc12 32865987 JWLILDLJAINDQE-UHFFFAOYSA-N 417.535 2.036 0 40 HEAB COc1ccc(-c2n[nH]cc2[C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(=O)[nH]n2)cc1 36357892 QWGAIGBWESWYSB-CQSZACIVSA-N 417.429 2.137 0 40 HEAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CCCN(C)S(=O)(=O)c1cccs1 40025434 MKMWUBDGWRVSDY-OAHLLOKOSA-N 424.544 2.447 0 40 HEAB C[C@H]1CN(S(=O)(=O)CCNC(=O)c2occc2COc2ccccc2)C[C@H](C)O1 40089317 LHXUFZRGJDQKNY-HOTGVXAUSA-N 422.503 2.027 0 40 HEAB NC(=O)[C@@H]1CC(C(=O)OCc2csc(-c3ccccn3)n2)=NN1c1ccccc1 44939275 LHNJDXFLJJAMNO-KRWDZBQOSA-N 407.455 2.369 0 40 HEAB Cc1cc(F)ccc1NC(=O)Cn1cccc(S(=O)(=O)N2CCC(C)CC2)c1=O 49409150 XRDSNXXZFHWDIF-UHFFFAOYSA-N 421.494 2.355 0 40 HEAB COc1ccccc1CNC(=O)Cn1ncn2nc(-c3cc(C)ccc3C)cc2c1=O 51317092 CMQLIIVZHWTUJO-UHFFFAOYSA-N 417.469 2.500 0 40 HEAB COc1ccc(NC(=O)Cn2ccn(-c3cc(F)ccc3C)c(=O)c2=O)c(OC)c1 67320218 NZABTOAZXCLACP-UHFFFAOYSA-N 413.405 2.103 0 40 HEAB COC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C 69121532 UVXDXAJNYTWWED-UHFFFAOYSA-N 418.471 2.055 0 40 HEAB O=C(CN1N=C(c2ccccc2)Cn2c(cc3ccccc32)C1=O)N1CCOCC1 72334563 IYHAWAGOYVUWPZ-UHFFFAOYSA-N 402.454 2.360 0 40 HEAB C[C@@H](C(=O)Nc1ccc(C(C)(C)C)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 95956310 MZFKSUWOJFBAEK-QFBILLFUSA-N 407.580 2.116 0 40 HEAB COc1cc(NC(=O)CNc2ccc(-n3cc(CO)nn3)cc2)c(OC)cc1Cl 96011649 NYAUAFHJMPMLPQ-UHFFFAOYSA-N 417.853 2.481 0 40 HEAB CN1C(=O)[C@H]2CN(c3ncccn3)C[C@H]2C12CCN(C(=O)Nc1ccc(F)cc1)CC2 96143555 IESDWNQWTCFRJZ-ZWKOTPCHSA-N 424.480 2.207 0 40 HEAB CC(C)NC(=O)N1CC[C@@H](c2nnc3ccc(C(=O)NCCc4ccncc4)cn23)C1 96156230 KHWHKMWVFOXMAW-QGZVFWFLSA-N 421.505 2.004 0 40 HEAB O=C1C[C@@H](N2CCOCC2)C(=O)N1c1ccc(Br)cc1Br 100076580 LOCROEHKGPOJFQ-GFCCVEGCSA-N 418.085 2.176 0 40 HEAB CCc1c(C)nc2cc([C@H]3CCCN(C(=O)c4cnc(N(C)C)nc4)C3)nn2c1O 100138427 GCDIBSGDSZDYQU-AWEZNQCLSA-N 409.494 2.182 0 40 HEAB CCOC(=O)[C@]1(N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218179449 VVWRGOMRMBBQDZ-AOIWGVFYSA-N 423.874 2.269 0 40 HEAB C[C@@H](C(=O)NCc1nc(-c2cccs2)no1)N(c1cccc(F)c1)S(C)(=O)=O 220491244 KRYMMHTZGWCAKY-NSHDSACASA-N 424.479 2.408 0 40 HEAB Cc1ccc(N([C@@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)cc1 225249444 CFIRZTQQLWULHN-DOTOQJQBSA-N 404.488 2.106 0 40 HEAB CC1(C)Cc2cccc(OCC(=O)N[C@H]3C[C@H]4C(=O)Nc5ccccc5N4C3)c2O1 225628060 NHZGWNYPOYQRPD-YJBOKZPZSA-N 407.470 2.495 0 40 HEAB NC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1 408597211 UEMACXOEQDSNDI-HXUWFJFHSA-N 423.494 2.314 0 40 HEAB Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc(C)c3C)CC2=O)cc1 408657220 OKJDXWKBALLQAZ-SFHVURJKSA-N 423.469 2.287 0 40 HEAB CN(C)c1ccc(CC(=O)N2CCC3(CC2)CO[C@H](CN2CCOCC2)C3)cc1 585104822 TVQQPYIYNTZHIL-NRFANRHFSA-N 401.551 2.025 0 40 HEAB O=C(c1cncc(O)c1)N1CCCCCc2ccccc2OC[C@@H](O)[C@@H](O)CC1 1615158164 FJAVABZINSXPQM-VQTJNVASSA-N 400.475 2.147 0 40 HEAB COCCc1nsc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n1 1888909678 DSHLMJOZPLXFIE-UHFFFAOYSA-N 403.483 2.493 0 40 HEAB CN(C)c1ncc(CN2CCC[C@@]3(CC2)CN(c2cccc(F)c2)C(=O)CO3)cn1 2037989068 TYRBUXLEPJCFRZ-JOCHJYFZSA-N 413.497 2.470 0 40 HEAB O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)NN1CCOCC1 2261170 JAVRMLYLHLLDHK-UHFFFAOYSA-N 412.877 2.470 0 40 HEAB CN1CCc2c(sc3nc(N4CCNCC4)n(-c4cccc(Cl)c4)c(=O)c23)C1 2425709 PVKDTQQYRULVES-UHFFFAOYSA-N 415.950 2.498 0 40 HEAB COc1ccc(C(=O)N(C)Cc2cccs2)cc1S(=O)(=O)N1CCOCC1 3398755 FVCYULKCBLJJDM-UHFFFAOYSA-N 410.517 2.050 0 40 HEAB CCN(CC)CCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1 3957702 NOQNIIWJSWBYIG-UHFFFAOYSA-N 408.502 2.004 0 40 HEAB CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1 4161162 ZJRIKJNZMFFWAH-ZDUSSCGKSA-N 417.535 2.473 0 40 HEAB COc1ccc(C(=O)Oc2coc(CSc3nncn3C)cc2=O)cc1OC 4518862 LXFFYDXEMUOPFI-UHFFFAOYSA-N 403.416 2.297 0 40 HEAB NC(=O)NC(=O)COC(=O)c1ccccc1OCc1cccc(Br)c1 4801609 GOHBOBNBYSVDRO-UHFFFAOYSA-N 407.220 2.380 0 40 HEAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(C3CC3)n1C)n2CC 5113672 ZAHPXEGOCOGCRB-UHFFFAOYSA-N 403.512 2.005 0 40 HEAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)CCSc2ccc(F)cc2)c1 6431909 YJTMXQDFERDQTN-UHFFFAOYSA-N 412.464 2.137 0 40 HEAB COc1ccc(C[C@]2(C)NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC 6580544 FQTBPVSTFUAPDV-NRFANRHFSA-N 415.421 2.335 0 40 HEAB CC(=O)N[C@H](Cc1ccccc1)C(=O)NC1CCN(C(=O)c2cccc(F)c2)CC1 6614487 XQROYERKXBDSOC-OAQYLSRUSA-N 411.477 2.294 0 40 HEAB Cc1cc(=O)oc2cc(OCC(=O)N3CCN(c4ncccn4)CC3)c(Cl)cc12 7399253 VOSFVPQZQZQLRY-UHFFFAOYSA-N 414.849 2.272 0 40 HEAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(c2ncccn2)CC1)c1ccccc1 7985925 KPXRUADSBSIMJM-OAQYLSRUSA-N 415.497 2.167 0 40 HEAB Cc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCCNc1ccccc1Cl 10049432 NAVDBHCPCWPYOU-UHFFFAOYSA-N 400.870 2.448 0 40 HEAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccc(F)cc1 11904781 GFFABGMFFWWQCQ-UHFFFAOYSA-N 412.464 2.310 0 40 HEAB CN(Cc1ccccc1)C(=O)CN1CC[C@]2(CCC1=O)CNC(=O)c1ccccc1O2 12086592 NBLFSGMQHLQWSX-XMMPIXPASA-N 421.497 2.219 0 40 HEAB CCc1c(C)nc2cc([C@H]3CCCN(C(=O)CCCN4CCCC4=O)C3)nn2c1O 12134735 MPQGXBXCMSJVLT-INIZCTEOSA-N 413.522 2.414 0 40 HEAB CCn1c(=O)oc2cc(S(=O)(=O)NC[C@@H](c3ccc(F)cc3)N(C)C)ccc21 12239257 ZYCIFYKNORQXQJ-KRWDZBQOSA-N 407.467 2.335 0 40 HEAB C=C1c2cc(OC)c(OC)cc2C[C@H]2N1C(=O)[C@@H](C)N1C(=O)c3ccccc3[C@@]21O 12888445 MYDISRGNUUMTEC-ZGIXAACCSA-N 406.438 2.131 0 40 HEAB COc1cc([C@@H]2[C@H](C(=O)OC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)C)ccc1O 13582412 FWDVEWRYQLATFP-NXWNEQKCSA-N 422.474 2.344 0 40 HEAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@H]1CCCN(C(=O)[C@H](C)N3CCOCC3)C1)N2 19127303 JSXJJYRXQCTGEA-LUKYLMHMSA-N 411.497 2.141 0 40 HEAB COCCN1CCN(C(=O)c2cc(-c3cccnc3)c(N3CCOCC3)s2)CC1 19593412 DPNHMQWRMPWCFQ-UHFFFAOYSA-N 416.547 2.051 0 40 HEAB CC(C)N1CCC2(CC1)NC(=O)N(C1CCN(C(=O)Cc3ccccc3)CC1)C2=O 19699524 AKNOPRYFDFMJIJ-UHFFFAOYSA-N 412.534 2.015 0 40 HEAB COc1ccc(-c2nn(CN3CCN(C)CC3)c(=S)n2C[C@H]2CCCO2)cc1 22037068 NVDDDUBLQDIDPK-GOSISDBHSA-N 403.552 2.474 0 40 HEAB COc1ccc(NC(=O)[C@H](C)N2CCC(C(=O)N3CCOCC3)CC2)cc1Cl 24988936 UTLIEEHSQOWLRH-AWEZNQCLSA-N 409.914 2.246 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2Cn1ncc(Cl)c(Cl)c1=O 26639955 YZDJGOFLRIBUBG-UHFFFAOYSA-N 417.318 2.211 0 40 HEAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCCCn3ccnc3)CC2)c(C)c1 28201705 XJXIEORVPAWJHY-UHFFFAOYSA-N 418.563 2.416 0 40 HEAB CCc1cc2c(=O)n(NC(=O)c3ccc(C)c(NS(C)(=O)=O)c3)cnc2s1 29069661 SFJPZIVIONHOLQ-UHFFFAOYSA-N 406.489 2.084 0 40 HEAB O=C(c1ccccn1)N1CCN(C(=O)c2ccccc2I)CC1 31567462 XGMVBOLFNBBDQV-UHFFFAOYSA-N 421.238 2.284 0 40 HEAB CC(=O)c1cccc(NC(=O)c2ccc(NC(=O)N[C@H]3CCS(=O)(=O)C3)cc2)c1 32102664 CXGOEKPETRWKSN-SFHVURJKSA-N 415.471 2.450 0 40 HEAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 32116903 SRVRPHAOSXXCGY-RTXPOLOASA-N 421.405 2.105 0 40 HEAB CCCCn1c(SCCC(=O)Nc2ccc(N3CCOCC3)cc2)n[nH]c1=O 32869551 AAMKTYAADMFEDB-UHFFFAOYSA-N 405.524 2.329 0 40 HEAB O=C(NCc1ccc(C(=O)N2CCOCC2)cc1)c1cccc(N2CCCC2=O)c1 32901188 CEOBORGPRLPNDP-UHFFFAOYSA-N 407.470 2.216 0 40 HEAB C[C@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN(S(=O)(=O)c2cccs2)CC1 36056122 UZGUVRLFLBFNBE-GFCCVEGCSA-N 415.487 2.360 0 40 HEAB CSc1ncc(Cl)c(C(=O)NCc2ccc(C(=O)N3CCN(C)CC3)cc2)n1 36393532 PHEKJNGGDMYDOB-UHFFFAOYSA-N 419.938 2.170 0 40 HEAB COc1ccc2c(c1)c(CN1CCC(N3C[C@@H](C)O[C@H](C)C3)CC1)cn2CC(N)=O 36741489 FBQLRYYVPBUBAT-IAGOWNOFSA-N 414.550 2.209 0 40 HEAB Cc1ccc(OC[C@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 44852991 FCSVKORZVHQHRX-KXBFYZLASA-N 404.488 2.106 0 40 HEAB COc1ccccc1CCCNC(=O)[C@@H]1CCN(S(C)(=O)=O)c2ccccc2O1 44906746 RBQVJONFOMWSAS-FQEVSTJZSA-N 418.515 2.361 0 40 HEAB COc1ccc([C@@H](C)NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 44933312 LSRGBIXFQPYJMT-AUUYWEPGSA-N 404.488 2.490 0 40 HEAB CCOCCCNC(=O)Cn1nc(-c2cccs2)c(-c2cc(C)no2)cc1=O 57741956 JKQPBMILMDKCIH-UHFFFAOYSA-N 402.476 2.478 0 40 HEAB COCCCNC(=O)CN(C)C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 58079376 VVPFUJZVFUUNNN-UHFFFAOYSA-N 412.899 2.093 0 40 HEAB O=C(CNC(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1nc2c(s1)CCC2 71285877 MYGGPJGWQXZSLR-UHFFFAOYSA-N 403.483 2.241 0 40 HEAB O=C(Cn1cc(Br)ccc1=O)N1CCCN(Cc2ccc(F)cc2)CC1 71874982 AEJFZQFQIRQVED-UHFFFAOYSA-N 422.298 2.484 0 40 HEAB O=C(CN1C(=O)N2CCCN=C2c2cnn(-c3ccccc3)c21)NCc1ccco1 72335752 MNRQIZAOBYDVSL-UHFFFAOYSA-N 404.430 2.174 0 40 HEAB COC(=O)c1ccc(NC(=O)COc2coc(CN3CCCCC3)cc2=O)cc1 72401428 DBQQYSPKVXIEDO-UHFFFAOYSA-N 400.431 2.430 0 40 HEAB CCN(C(=O)Cn1nc(C)c(S(=O)(=O)N2CCc3ccccc32)c1C)C1CC1 78432534 KEEMKMUBRSTPPW-UHFFFAOYSA-N 402.520 2.262 0 40 HEAB COc1ccc2c(c1)[C@]1(CC2)NC(=O)N(CCCN2C(=O)c3ccccc3C2=O)C1=O 89466907 QMCJCWTTWNYPKF-QHCPKHFHSA-N 419.437 2.075 0 40 HEAB CO[C@H](CNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)c1ccccc1C 96105112 FGTZGVAIWNEHLZ-LJQANCHMSA-N 400.500 2.496 0 40 HEAB COc1ccc2[nH]c3c(c2c1)CN(C(=O)C[C@H]1NC(=O)c2ccccc2NC1=O)CC3 96343778 GASIBMLQNSGAFQ-HXUWFJFHSA-N 418.453 2.202 0 40 HEAB O=C([C@@H]1CC(=O)N(c2n[nH]c3cccc(F)c23)C1)N1CCN(c2ccccc2)CC1 96344262 LUMYBJNPBNKZDV-OAHLLOKOSA-N 407.449 2.404 0 40 HEAB COc1cc2c(cc1OC)[C@]13CCN4CC5=CCO[C@@H](CC(=O)O)[C@@H]([C@H]5C[C@@H]41)[C@H]3N2 100136557 RJTMEFDVTNQHTN-RXKSOTSESA-N 412.486 2.260 0 40 HEAB in-vitro COCCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(F)ccc21 100872629 FDJVDWGQIHGHLI-XDOYNYLZSA-N 413.430 2.212 0 40 HEAB CCc1ccccc1N(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(C)(=O)=O 224986866 CHIXDNSCJPNHFD-UHFFFAOYSA-N 417.531 2.490 0 40 HEAB CCOCCCNC(=O)[C@H]1C[C@H]2CC[C@H]1C[C@]21NC(=O)c2ccc(OC)cc2O1 247946080 JYKQVIWDZWITPP-HIWACDCLSA-N 402.491 2.493 0 40 HEAB COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@H]1C[C@H]3C(=O)NCCN1CCCC1)NC2=O 257366707 XXXMHJLMCJCHDW-QCWPFBFRSA-N 413.518 2.162 0 40 HEAB CCN1CCC[C@@]2(CN(C(=O)c3cnc4cc(C)ccn4c3=O)CC(F)(F)C2)C1=O 306130720 JNROHAOAJINZCG-HXUWFJFHSA-N 418.444 2.113 0 40 HEAB COC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl 408588491 CYNVKBFVERKHQN-ZDUSSCGKSA-N 404.916 2.045 0 40 HEAB Cc1cc(C)c(S(=O)(=O)NCC(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1 409110533 DQDCJNSMXYVNCP-UHFFFAOYSA-N 415.559 2.235 0 40 HEAB NS(=O)(=O)c1cc(C(=O)Nc2ccc(-n3ccc(C(F)(F)F)n3)cc2)co1 572568234 JPXFRQJNMZMAQK-UHFFFAOYSA-N 400.338 2.384 0 40 HEAB O=C(C[C@@H]1OC[C@H]2CN(c3cc(C(F)(F)F)ncn3)CC[C@@H]12)NCC(F)(F)F 585109140 ARTTTYRTWKLMPP-MXWKQRLJSA-N 412.334 2.405 0 40 HEAB CC(C)(C)C(=O)CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1 1341925 LSECIYLIFYSETP-UHFFFAOYSA-N 416.565 2.191 0 40 HEAB CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(C(N)=O)cc1)C2=O 2653559 MAVMUFXNQDGGMX-UHFFFAOYSA-N 400.479 2.251 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@H](C)Cc3ccccc3)CC2=O)cc1 5268595 OJWPPERWXPRPBM-AOIWGVFYSA-N 423.513 2.300 0 40 HEAB COC(=O)c1c(NC(=O)Cn2nnc3ccccc3c2=O)sc2c1CC[C@@H](C)C2 5462429 XOROYNSFKJRECF-LLVKDONJSA-N 412.471 2.403 0 40 HEAB CNC(=O)c1cccc(NC(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)c1 8327107 GKOPWQDZFOXDEY-QGZVFWFLSA-N 411.483 2.403 0 40 HEAB Cc1sc2nc(CN3c4ccc(S(N)(=O)=O)cc4C[C@H]3C)nc(N)c2c1C 8710817 HORSOVXRSQPPRO-SECBINFHSA-N 403.533 2.489 0 40 HEAB O=C(CN1CCC(c2nc(-c3ccncc3)n[nH]2)CC1)Nc1ccc2c(c1)OCCO2 12114890 HULBMGCSGNEQEL-UHFFFAOYSA-N 420.473 2.456 0 40 HEAB CC1(C)Cc2nc(-c3cnccn3)ncc2[C@@H](NC(=O)CCCN2CCCC2=O)C1 12238934 YQMXBYYAFRTVBN-INIZCTEOSA-N 408.506 2.466 0 40 HEAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)NCc1cccc(C(F)(F)F)c1 12750868 PGGNSFGNZHEKNV-UHFFFAOYSA-N 411.405 2.450 0 40 HEAB CCC(=O)Nc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1 12795300 XQDUUYGJQYXPPY-UHFFFAOYSA-N 417.487 2.308 0 40 HEAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13027290 FBVGPCMIYCZXTK-INIZCTEOSA-N 402.428 2.149 0 40 HEAB Cc1cc(COC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)no1 18017575 QLSOEZXSYSWBLJ-UHFFFAOYSA-N 400.403 2.405 0 40 HEAB O=C1CC[C@]2(CCCN(C(=O)c3cnc4ccccn4c3=O)[C@@H]2c2ccc(F)cc2)N1 19399794 SKPLXVRFZXIXDS-OFNKIYASSA-N 420.444 2.460 0 40 HEAB C[C@@H]1CCCCN1C(=O)CN1C[C@@]2(CCC(=O)N(C)CC2)Oc2ccccc2C1=O 19496270 ZVJLSJDRYZCSBZ-HXOBKFHXSA-N 413.518 2.303 0 40 HEAB CC[C@H](NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccc(OC)cc1 22368422 RIUKXAJJZJYKQN-KRWDZBQOSA-N 420.487 2.457 0 40 HEAB CCOc1ccccc1NC(=O)Cn1ccn(-c2ccccc2OCC)c(=O)c1=O 22725727 JUROIJIEDVUAOL-UHFFFAOYSA-N 409.442 2.435 0 40 HEAB COc1ccc(CN2CCN(CC(=O)NCCOc3cccc(C)c3)CC2)cc1F 22933820 PSSLLGCMMBGLEU-UHFFFAOYSA-N 415.509 2.456 0 40 HEAB COCCN1C(=O)N[C@@H](c2ccc(OC(F)F)c(OC)c2)C(C(=O)OC)=C1C 23219232 QGNGYYOUSOFDLH-HNNXBMFYSA-N 400.378 2.456 0 40 HEAB Cc1ccc(CN2C[C@@H](C(=O)NCC3(N4CCOCC4)CCCCC3)CC2=O)cc1 23736099 PMTGMPGOJLHZHH-NRFANRHFSA-N 413.562 2.495 0 40 HEAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 30870704 WUERQUZVKYFATL-CQSZACIVSA-N 420.487 2.110 0 40 HEAB CN1C(=O)[C@@H](C(=O)N2CCN(c3ccccn3)CC2)[C@H]2C[C@]1(C)Oc1ccccc12 35127778 RZTXNSAWZSJWCV-NYDSKATKSA-N 406.486 2.101 0 40 HEAB Cn1ccc(C(=O)N[C@@H](CN2CCCC2=O)c2cccc(C(F)(F)F)c2)cc1=O 40107796 SBNZJCONATVFIQ-INIZCTEOSA-N 407.392 2.498 0 40 HEAB Cc1ccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 44908967 ITBHEYONBPGVAF-GOSISDBHSA-N 424.906 2.371 0 40 HEAB O=C(CCn1nnc2ccccc2c1=O)NCCc1ccc(OC(F)(F)F)cc1 48355296 WJQOLTIYMQZPKY-UHFFFAOYSA-N 406.364 2.439 0 40 HEAB CCN(CC)C(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O 56949847 MBGZUAKUHLFURT-UHFFFAOYSA-N 417.481 2.348 0 40 HEAB COC(=O)c1ccc([C@@H]2CC(O)=Nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)cc1 71283033 CCEMEOOKAMMDNL-CABCVRRESA-N 403.460 2.461 0 40 HEAB CC(C)n1ncc2c(-c3ccc4c(c3)OCO4)c3sc(=O)n(CC(N)=O)c3nc21 85413092 UCLYSZXOQLDSMD-UHFFFAOYSA-N 411.443 2.270 0 40 HEAB CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@]2(CNC(=O)C2)C1 91302650 IROFIJYCLPXMDL-NRFANRHFSA-N 403.479 2.382 0 40 HEAB in-vitro COc1ccccc1C[C@@H](CNC(=O)[C@@H]1CCCN1C(=O)c1cccs1)C(=O)O 95464091 ONJZOCPWDUXEDY-HOTGVXAUSA-N 416.499 2.421 0 40 HEAB O=S1(=O)Cc2cnc(NCC3CC3)nc2[C@H]2CN(Cc3ccc(F)cc3)C[C@H]21 96251925 QEBPUTCALIMDCH-ZWKOTPCHSA-N 402.495 2.334 0 40 HEAB Cn1/c(=N\C(=O)c2cc(=O)c3ccccc3o2)sc2cc(S(C)(=O)=O)ccc21 97551107 DVNBREZITJQYGD-FMQUCBEESA-N 414.464 2.491 0 40 HEAB CCc1ccccc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@@H]21 101169082 MRFKEYXVYQGCCO-ZWKOTPCHSA-N 413.384 2.459 0 40 HEAB Cc1ncn(CC(=O)NC2CCN(c3cc(-c4cccs4)[nH]n3)CC2)c(=O)c1C 225756192 MUZPTDMAEOXWAX-UHFFFAOYSA-N 412.519 2.097 0 40 HEAB Cc1csc([C@H](Cc2ccsc2)NC(=O)[C@@H]2[C@H]3C=C[C@@]4(CN(C)C(=O)[C@H]24)O3)n1 247979449 WNSLDIUUAPVIIK-LIGLGGLYSA-N 415.540 2.325 0 40 HEAB O=C(Nc1cccc(F)c1)c1nnc2n1C[C@H]1CN(C(=O)c3ccccn3)C[C@H]1C2 306142582 XDVJFWOIZALKOY-ZIAGYGMSSA-N 406.421 2.009 0 40 HEAB COc1cccc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)c1OC 409212832 RGWCHSPLDVGOJM-MLJKTZRHSA-N 406.460 2.035 0 40 HEAB CN(C)CCN1C[C@H](c2ccccc2)[C@]2(CN(C(=O)c3cccs3)CCO2)C1=O 585107438 VVKCEXDPUMMWAE-XMSQKQJNSA-N 413.543 2.147 0 40 HEAB Cc1cc(Nc2ncc(C)s2)nc(C2CCN(C(=O)[C@@H](N)CCCCN)CC2)n1 585263360 DUVILJPHNDHRIY-INIZCTEOSA-N 417.583 2.456 0 40 HEAB Cc1ccc(NS(=O)(=O)c2ccnn2C)cc1S(=O)(=O)Nc1ccccc1 589432638 NSKLNEQLUCTUCM-UHFFFAOYSA-N 406.489 2.330 0 40 HEAB O=C(CCc1ccccc1)N[C@@H]1CCC12CCN(C(=O)Cn1ccccc1=O)CC2 1614932561 AVNAZTGIHXSVNJ-HXUWFJFHSA-N 407.514 2.369 0 40 HEAB COc1cccc(NC(=O)N2CCC3(CC2)OC(=O)N(CC(F)F)C3=O)c1OC 1889049267 KMNHRMYTYWLDJX-UHFFFAOYSA-N 413.377 2.314 0 40 HEAB CCC(C)(C)NC(=O)CN(C(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1 4373162 MBFUAFOOJKDZSZ-UHFFFAOYSA-N 417.531 2.303 0 40 HEAB COc1ccc(N2C[C@H](NC(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1OC 4374601 OLAHRWOJDOHMSM-CQSZACIVSA-N 413.430 2.037 0 40 HEAB Cc1cccc(CN(CC(=O)NCCCO)S(=O)(=O)c2ccc(Cl)cc2)c1 4550535 QWHISCWABQWUGR-UHFFFAOYSA-N 410.923 2.338 0 40 HEAB C/C=C/c1ccc(OCC(=O)OCC2=C(C(=O)OCC)[C@@H](C)NC(=O)N2)c(OC)c1 6176542 ZWXUEXZTCFMIOS-VUDGCMKMSA-N 418.446 2.169 0 40 HEAB C[C@H](CCc1ccccc1)NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 6375716 VXWBEOGFYCAENQ-QGZVFWFLSA-N 402.516 2.459 0 40 HEAB CN(CCOc1ccccc1)CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 6560306 WNTIJFUYXFGVPA-UHFFFAOYSA-N 417.531 2.420 0 40 HEAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(-n2cccn2)cc1 7150399 WHEJHSPTGJHTCH-UHFFFAOYSA-N 419.485 2.420 0 40 HEAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc3nsnc3c2)c1 7388912 HNBLTMBDGITBOP-UHFFFAOYSA-N 411.487 2.482 0 40 HEAB CCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)n1 7420576 LLLSNTLJCGZUNO-HNNXBMFYSA-N 420.473 2.208 0 40 HEAB CC(C)Cn1c(CCC(N)=O)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 7845280 CFGSZLBCCPRGPG-GFCCVEGCSA-N 419.507 2.200 0 40 HEAB CS(=O)(=O)c1cc(I)cc(I)c1O 8873224 YABBGVHLJVZYIX-UHFFFAOYSA-N 423.997 2.005 0 40 HEAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nnc(-c4cccs4)n3N)nc2c1 9464959 FWXVMLUFYYURLS-UHFFFAOYSA-N 414.472 2.036 0 40 HEAB CCOc1ccc(CC(=O)N2CCC(O)(Cn3cnc4ccccc4c3=O)CC2)cc1 12187033 FAUNNGOAPRGBCO-UHFFFAOYSA-N 421.497 2.391 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1 12810811 MIUXZNGFPOIYOR-UHFFFAOYSA-N 400.500 2.331 0 40 HEAB Cc1ccc(S(=O)(=O)NC2CCN(C(=O)C3CC3)CC2)c(Br)c1 12949901 FEKSZCUNRPSVRF-UHFFFAOYSA-N 401.326 2.437 0 40 HEAB COC(=O)[C@H](CCSC)NC(=S)N(C)Cc1cc2cccc3c2n(c1=O)CC3 13693061 RGXWJRNRPNLVHP-INIZCTEOSA-N 419.572 2.159 0 40 HEAB C[C@@H]1C(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C(=O)N1c1ccc(Cl)cc1 14159216 VVKFFUUEJUHSML-LLVKDONJSA-N 400.822 2.235 0 40 HEAB C[C@H]1C[C@H](C)CN(CCCNC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)C1 20244479 OSSLXEQKYNGJCP-IRXDYDNUSA-N 410.584 2.027 0 40 HEAB CCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(Cl)cc2-n2cnnn2)c1 20426981 VBWDFXPHGZVSSV-UHFFFAOYSA-N 407.839 2.067 0 40 HEAB Cc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCSCC2)cc1 20503865 XGCACYDHAWAXEA-GBESFXJTSA-N 409.621 2.033 0 40 HEAB biogenic,in-vitro CCCCN1C(=O)[C@@H]2[C@H](CCSC)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 20548943 MURBGNLIIHCKGI-KSVNGYGVSA-N 405.495 2.099 0 40 HEAB Cn1c(=O)c2c(nc(N3CCCCCC3)n2CCCOc2ccccc2)n(C)c1=O 23115321 BONPLAPSULSBRU-UHFFFAOYSA-N 411.506 2.283 0 40 HEAB COc1ccccc1OCC(=O)N(Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1 28228657 UTZVUSAKCSIIEP-KRWDZBQOSA-N 407.463 2.429 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCC3CCCC3)c2c1 31985890 AXNJOFAZVHBPHX-UHFFFAOYSA-N 405.520 2.479 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCC[C@@H](C(F)(F)F)C2)cc1 32841757 JDVNQFQTBJUBPF-DGCLKSJQSA-N 421.441 2.113 0 40 HEAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)Cn1ccc(C(F)(F)F)n1 33000619 VQWIWNUBPOEQKR-UHFFFAOYSA-N 412.368 2.160 0 40 HEAB COc1ccc(CN2CCN(S(=O)(=O)c3cn(C(F)F)nc3C)CC2)cc1 36614903 SFMOOQOQVKLDHJ-UHFFFAOYSA-N 400.451 2.102 0 40 HEAB Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1 36614950 XAAXHAXCRQPCOY-UHFFFAOYSA-N 416.425 2.181 0 40 HEAB Cc1ccccc1OC[C@H](C)NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 55693320 PFUBAMLUDCFIBU-KRWDZBQOSA-N 418.515 2.213 0 40 HEAB CCS(=O)(=O)c1ccc2oc(=S)n(CN3CCN(c4ncccn4)CC3)c2c1 57497684 YCTGBGAXBHWXDK-UHFFFAOYSA-N 419.532 2.327 0 40 HEAB CC(C)[C@@H](CNC(=O)[C@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1)N1CCOCC1 58087691 BDAKPUORLKHREZ-PZJWPPBQSA-N 419.541 2.080 0 40 HEAB COc1ccc(CN(C)C(=O)COC(=O)CCc2nc3ccccc3c(=O)n2C)cc1 58465567 YQISIMQGFPDWNJ-UHFFFAOYSA-N 423.469 2.077 0 40 HEAB CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)OC(C)(C)C)cc2C[C@@H]1C 72313974 LQEZGCMNJRRVJN-SCLBCKFNSA-N 408.520 2.479 0 40 HEAB COCCCN(C)CCNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 78875236 IXPBIRDAKACRSR-UHFFFAOYSA-N 423.510 2.325 0 40 HEAB Cn1c(=O)c2c(ncn2CC(=O)N(Cc2ccccc2)[C@@H]2CCCC2(C)C)n(C)c1=O 79022516 LRBUOIJFOUNAKW-QGZVFWFLSA-N 423.517 2.041 0 40 HEAB O=C(NC1CC1)C(=O)N1CCN(CCSc2ccnc3cc(Cl)ccc23)CC1 79025931 RJKQDKDKAGCCMK-UHFFFAOYSA-N 418.950 2.403 0 40 HEAB CCCCc1nc2ccc(NS(=O)(=O)c3cccc(S(N)(=O)=O)c3)cc2[nH]1 79047636 CLPWQIKQBJMCGU-UHFFFAOYSA-N 408.505 2.354 0 40 HEAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(O)cc3)CC2)cc1 84625172 BVMILPWRFJSZMB-UHFFFAOYSA-N 418.515 2.428 0 40 HEAB Cn1c(=O)ccn(CC(=O)N(c2cc3c(cc2Cl)OCO3)C2CCCCC2)c1=O 89741024 WEODWJYYZGGMBE-UHFFFAOYSA-N 419.865 2.295 0 40 HEAB O=C(NCCC1=CCCCC1)C(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1 94993004 WWDGNQDOEUIWKY-UHFFFAOYSA-N 408.502 2.459 0 40 HEAB O=C(NCCN1CCOCC1)[C@H]1C[C@]2(CO1)CN(Cc1ccccc1)c1ccccc12 96262836 UWKOVDBRPFCTPG-ILBGXUMGSA-N 421.541 2.182 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1C 195528895 PQCFSLPKFSQNIU-NOCIGQNYSA-N 424.563 2.454 0 40 HEAB Cc1ccc(C)c(N(CC(=O)NCCOc2ccccc2)S(=O)(=O)N(C)C)c1 224186665 LLIZQIBRCDCFNK-UHFFFAOYSA-N 405.520 2.111 0 40 HEAB Cc1ccccc1OCCNC(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224554631 LSISGEXPAZGUOC-UHFFFAOYSA-N 402.472 2.115 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1ccccn1 224779913 JWDIXWAIAUFLKH-UHFFFAOYSA-N 403.504 2.124 0 40 HEAB O=C(c1ccc(Cn2ccnc2)cc1)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1 225600782 VIMLOMBLNAEPRY-UHFFFAOYSA-N 418.501 2.062 0 40 HEAB O=C(N[C@H]1CCS(=O)(=O)C1)C1(Cc2cccc(-c3cccnc3)c2)CCOCC1 257313743 UTXUMIQWOCKUPU-FQEVSTJZSA-N 414.527 2.391 0 40 HEAB O=C(C1CC1)N1CCN(CC2CC2)[C@@H](c2cn3c(N4CCOCC4)cccc3n2)C1 306124434 BPOCPTIYOHXNRK-HXUWFJFHSA-N 409.534 2.176 0 40 HEAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)Nc2cccc(OC)c2)cc1 408611374 WUFMMCIJIOOHPX-UHFFFAOYSA-N 422.503 2.418 0 40 HEAB COc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)c(OC)c1C 409210460 KHUBVPNUJOEJJN-SLVCOGOPSA-N 420.487 2.344 0 40 HEAB COc1ccc(CN2CC3(CCN(C(=O)c4cc(C(C)=O)[nH]n4)CC3)CC2=O)cc1 1565553562 DFXRUWHEYQQOOC-UHFFFAOYSA-N 410.474 2.276 0 40 HEAB O=C(NCC1CC1)c1nnc2n1CCCC21CCN(C(=O)CCc2ccc[nH]2)CC1 1565555734 PAHBPHGZJKXRSX-UHFFFAOYSA-N 410.522 2.033 0 40 HEAB Cc1cc2c(N3CCCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)nccn2n1 1775970954 KTTDZFNXKSZUDL-UHFFFAOYSA-N 417.399 2.211 0 40 HEAB CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N2CCCCC2)cc1 1057875 RLKDUHHGKFXPRK-IBGZPJMESA-N 401.463 2.269 0 40 HEAB COc1ccccc1NC(=O)Cn1nnc2sc3c(c2c1=O)CC(C)(C)OC3 2423318 YWSXXPHJIKNDTE-UHFFFAOYSA-N 400.460 2.352 0 40 HEAB COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)o1 2723452 ZAPZVLIJPBBDTM-UHFFFAOYSA-N 402.432 2.248 0 40 HEAB C[C@H]1CN(C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)C[C@@H](C)O1 4601029 FYWRIPKOIHVSAY-NXMSCROESA-N 421.497 2.312 0 40 HEAB CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(I)ccc1-2 5844692 HAIKKQRAMRQBPS-UHFFFAOYSA-N 411.199 2.239 0 40 HEAB O=C(NC1CCCCC1)O[C@@H]1CO[C@@H]2[C@@H](NC(=S)NC3CCCCC3)CO[C@H]12 6131144 NAJMBABIEGNRHP-BSDSXHPESA-N 411.568 2.377 0 40 HEAB biogenic,in-vitro C[C@@H](NC(=O)Cn1c(=O)c(F)cn([C@@H]2CCCO2)c1=O)c1ccc2ccccc2c1 8313681 YOGCXDMIAFOWBE-VLIAUNLRSA-N 411.433 2.489 0 40 HEAB COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@]3(C2)C(=O)Nc2ccccc23)cc1OC 9184555 FZPQLWADJCAWEZ-QFIPXVFZSA-N 423.425 2.353 0 40 HEAB COc1ccc(N([C@H](C)C(=O)NCCCN2CCCC2)S(C)(=O)=O)cc1Cl 10450176 OOMFYXDAWNSQDV-CQSZACIVSA-N 417.959 2.105 0 40 HEAB CS(=O)(=O)c1cnc(-c2ccncc2)nc1C1CCN(C(=O)c2cccnc2)CC1 12132953 HUKRIVQZMVKHEK-UHFFFAOYSA-N 423.498 2.357 0 40 HEAB O=C(c1cnc(N2CCCCC2)nc1)N1CCC(O)(Cn2ccc3ccncc32)CC1 12253852 IOSYOVIUGKIJDH-UHFFFAOYSA-N 420.517 2.484 0 40 HEAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cccc(S(=O)(=O)N2CCCCC2)c1 15539664 BYEMOXVIMHWATL-UHFFFAOYSA-N 400.460 2.283 0 40 HEAB O=C(Cc1cccs1)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 15884000 KACIAJIDAHKSHN-UHFFFAOYSA-N 423.477 2.302 0 40 HEAB CCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccccc2O1 18940795 QPXZNMJMHDBOMO-LJQANCHMSA-N 417.487 2.128 0 40 HEAB CC(=O)N1CCc2c(O)nc([C@@H]3CCCCN3C(=O)c3ccc4c(c3)OCO4)nc2C1 19018985 DLIJMHAKCCLNDH-KRWDZBQOSA-N 424.457 2.183 0 40 HEAB Cc1cccc(-c2ccc(C[C@H]3CN(C(=O)[C@H]4CCC(=O)N4)CCNC3=O)cc2)c1 19235391 POKYGYBGBMFIPE-LEWJYISDSA-N 405.498 2.058 0 40 HEAB CCN1CCN([C@@H](c2cc(OC)c(OC)c(OC)c2)c2nnnn2C(C)C)CC1 20140502 QFVRZODDNBKILE-SFHVURJKSA-N 404.515 2.007 0 40 HEAB CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccn(C)c1=O 23136263 MITXCCAUKNHRFB-UHFFFAOYSA-N 413.459 2.123 0 40 HEAB O=C(CCn1cnc2ccc(Br)cc2c1=O)OCC(=O)c1ccc[nH]1 23515788 QPRYSGSCWAUXQY-UHFFFAOYSA-N 404.220 2.303 0 40 HEAB CCN(CC(=O)NCc1cccs1)c1ccc(S(=O)(=O)N2CCCC2)cn1 25778355 YPVJJJIFKJYXSD-UHFFFAOYSA-N 408.549 2.070 0 40 HEAB COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)C[C@H]2OC(=O)c3ccccc32)cc1 32981969 MTGXHAQCKFMTIH-SCLBCKFNSA-N 418.471 2.240 0 40 HEAB COc1ccccc1CCNC(=O)c1ccccc1SC[C@@]1(C)NC(=O)NC1=O 32986566 KNTMNWVSVRSSII-OAQYLSRUSA-N 413.499 2.358 0 40 HEAB COc1ccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1OC 38834990 NWWFBISPPDMJGL-KRWDZBQOSA-N 406.460 2.260 0 40 HEAB Cc1csc(=O)n1CCC(=O)N1CCC(NC(=O)CCc2ccccc2)CC1 40094663 MGTZBMSBEQPBRR-UHFFFAOYSA-N 401.532 2.348 0 40 HEAB CN(CCCNC(=O)N1CCN(CC(=O)Nc2ccccc2)CC1)c1ccccc1 45129627 XIICPHHIZRIXLI-UHFFFAOYSA-N 409.534 2.479 0 40 HEAB COc1ccc(Cl)cc1NC(=O)COc1coc(CN2CCOCC2)cc1=O 49547213 IUBOONBWHTXCGN-UHFFFAOYSA-N 408.838 2.152 0 40 HEAB O=C(NC1(c2ccc(Cl)cc2)CCC1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1 58430671 RMETUIPBZRZUKF-UHFFFAOYSA-N 423.922 2.498 0 40 HEAB COC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 69121536 MHRQYDBCUKANPV-UHFFFAOYSA-N 418.471 2.055 0 40 HEAB COc1ccccc1NC(=O)Cc1noc(Cn2c(-c3cccs3)noc2=O)n1 70019432 IZUYQVMUFARFMR-UHFFFAOYSA-N 413.415 2.186 0 40 HEAB COc1ccccc1CN1CCCc2c(C)nc(C3CCN(C(=O)CO)CC3)nc21 72373857 QJACUNSCGPUXAC-UHFFFAOYSA-N 410.518 2.445 0 40 HEAB COCCn1nc([C@@H]2CCCN(C(=O)c3ccc(F)c(F)c3)C2)n(C2CC2)c1=O 77150443 DYKRFASBFGNMBS-CQSZACIVSA-N 406.433 2.324 0 40 HEAB C[C@H](C(=O)OC(C)(C)C)N1CCC[C@@H]1COC(=O)C1CCN(C(=O)N(C)C)CC1 79046561 SNDKSZWBFBQEFB-NVXWUHKLSA-N 411.543 2.118 0 40 HEAB Cc1c(NC(=O)N(CCO)CCN2CCOCC2)cccc1OCC(F)(F)F 79067996 MIZIYZUZJHQQKP-UHFFFAOYSA-N 405.417 2.095 0 40 HEAB O=C(CCNC(=O)c1cnccn1)NCCn1ccc2cc(Br)ccc21 79476471 NZNRRJYEAAHDSS-UHFFFAOYSA-N 416.279 2.130 0 40 HEAB COCCNC(=O)Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O 96114615 UDRPTYWDMKNRDJ-UHFFFAOYSA-N 402.454 2.337 0 40 HEAB biogenic O=C(NCc1cccnc1)C1=NO[C@]2(CCCN(C(=O)NCc3ccccc3)C2)C1 96225107 KNAMJSHERCGVKO-JOCHJYFZSA-N 407.474 2.219 0 40 HEAB COc1ccc(CN2C(=O)N[C@@H](CCC(=O)NCc3nc4ccccc4[nH]3)C2=O)cc1 96232465 CKHPGOAAAVYHJD-SFHVURJKSA-N 421.457 2.089 0 40 HEAB COc1ccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 101154338 QWZASYGGEXFFEY-GYWCDFCBSA-N 413.470 2.477 0 40 HEAB NC[C@]1(C(=O)O)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 218216088 PKBGMVABKUNIEG-VYDXJSESSA-N 410.289 2.419 0 40 HEAB Cc1ccc(C(=O)OCC(=O)OCCOC(=O)COC(=O)c2ccc(C)cc2)cc1 224258170 CLHDEGICSYKDAI-UHFFFAOYSA-N 414.410 2.404 0 40 HEAB Cc1ccc(OCCNC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)c(C)c1 225169984 RABUDTYVRBCXLR-UHFFFAOYSA-N 408.495 2.399 0 40 HEAB CCN1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)CC1 225743615 HOULVLPOMIWJOF-UHFFFAOYSA-N 417.556 2.438 0 40 HEAB CC(=O)N[C@@H]1C[C@@H](C(=O)O)N(Cc2cc(C)c(O)c(C(=O)O)c2)[C@H]1c1ccccc1 257219653 DHPBAIZOTVIKJP-QYZOEREBSA-N 412.442 2.304 0 40 HEAB COCC(=O)N1CC[C@@H](c2nc(C)c3c(n2)N(Cc2cccc(F)c2)C(=O)CC3)C1 257295804 QZYLIWAIVXKAHT-MRXNPFEDSA-N 412.465 2.366 0 40 HEAB COC(=O)CN1C(=O)N/C(=C/c2ccccc2OCC(=O)Nc2ccc(C)cc2)C1=O 408549199 QQYOCOMEJKDTFR-GZTJUZNOSA-N 423.425 2.078 0 40 HEAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408657962 KHHHIOZVEALRMV-XRJOUIEWSA-N 416.449 2.363 0 40 HEAB C[C@@H]1CN(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)CC(C)(C)C1 541514214 ZCPLRDDFODVKMI-KRWDZBQOSA-N 423.579 2.426 0 40 HEAB CN(Cc1ccc(OCCN2CCOCC2)cc1)C[C@@H](O)COc1ccccc1 585262586 XGDFXDPKNHLWTC-OAQYLSRUSA-N 400.519 2.269 0 40 HEAB COc1cc(CNC[C@]2(O)CCN(c3ccccn3)C2)ccc1OCCCN(C)C 585273937 TZXPHMDEVWFKSJ-HSZRJFAPSA-N 414.550 2.152 0 40 HEAB O=C(c1ccc(Cl)cc1)N1CC[C@](O)(CNCc2cc(F)cc(F)c2)[C@@H](O)C1 585285081 NWFWVAOHVSNQGN-ICSRJNTNSA-N 410.848 2.346 0 40 HEAB Cc1cc(C)n(-c2cc(N3C[C@@H]4CN(Cc5nc(C(C)C)no5)C[C@@H]4C3)ncn2)n1 585617409 XBYBXTCTRAGUGW-CALCHBBNSA-N 408.510 2.354 0 40 HEAB O=C(Cn1cccn1)N1CCC[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643560612 WPOTVOMMWLRWIQ-HSZRJFAPSA-N 410.518 2.414 0 40 HEAB Cc1cc(C(=O)N[C@H]2CCN(CC3CC3)C2)cc(C(=O)N[C@@H]2CCN(CC3CC3)C2)c1 643979029 QLJZJIHKWXWCRP-ZRZAMGCNSA-N 424.589 2.423 0 40 HEAB COc1cc(=O)n(C)cc1C(=O)N1CC[C@@H](COc2ccc(C(C)(C)C)nn2)C1 1888863893 XKUZFXUNRNQWSI-CQSZACIVSA-N 400.479 2.023 0 40 HEAB O=S(=O)(Cc1ccccc1)N1C[C@@H]2CN(c3cc(C(F)(F)F)ncn3)C[C@@H]2C1 1888876243 UCIJJKZDVNJROQ-GASCZTMLSA-N 412.437 2.393 0 40 HEAB Cc1nc(N2C[C@H]3CN(C(=O)c4cccc(-n5cccn5)c4)C[C@@H]3C2)nc(O)c1F 1888918276 FNHNEBGVZPASFG-HZPDHXFCSA-N 408.437 2.024 0 40 HEAB COC1(CNC(=O)NCc2cccc3ccccc23)CCN(S(C)(=O)=O)CC1 1889273375 NBUSWFABIISPSW-UHFFFAOYSA-N 405.520 2.080 0 40 HEAB COc1ccccc1C(=O)NCC(C)(C)CNC1=NS(=O)(=O)c2ccccc21 850015 KGENKERBCWQBSH-UHFFFAOYSA-N 401.488 2.190 0 40 HEAB CCOC(=O)C(=O)N1N=C(c2ccc(Br)cc2)C[C@@]1(O)C(F)(F)F 4009325 OEQSINWRISOABZ-CYBMUJFWSA-N 409.158 2.200 0 40 HEAB CCOC(=O)[C@H](NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)[C@@H](C)O 4771013 RKCCPANIHQFLIY-RRJFXNJISA-N 414.433 2.025 0 40 HEAB COC(=O)c1ccccc1NC(=O)[C@H](C)NS(=O)(=O)c1ccc(OC)c(C)c1 4778297 HIJLZPSAMDMVLZ-ZDUSSCGKSA-N 406.460 2.096 0 40 HEAB CCc1nc2ccccc2c(C)c1C(=O)OCC(=O)N(CC)[C@H]1CCS(=O)(=O)C1 7440640 JSTRENHHVNSMCJ-HNNXBMFYSA-N 418.515 2.298 0 40 HEAB C[C@@H](NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)c1ccc2c(c1)OCO2 8131211 ISJRCZDYTNQDNU-QKFKETGDSA-N 421.453 2.376 0 40 HEAB O=C(CCn1[nH]c(=O)c2ccccc2c1=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 8135615 NYNHWKQFFMLGOV-SFHVURJKSA-N 421.453 2.215 0 40 HEAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 8924124 CPTDXKCWVRMCLO-ZHRRBRCNSA-N 413.474 2.232 0 40 HEAB CCOc1ccc(N2C[C@@H](C(=O)NCc3nnnn3C3CCCCC3)CC2=O)cc1 9570990 JXYIRRNWSUGXNM-HNNXBMFYSA-N 412.494 2.246 0 40 HEAB CCCn1c(CSc2nnnn2C2CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 9714779 DEJHJBSKKMLDCX-UHFFFAOYSA-N 421.552 2.310 0 40 HEAB COc1ccc(-c2cc(C(=O)NCc3ccco3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11996998 ARXXIMPXMTUALQ-OAHLLOKOSA-N 415.471 2.441 0 40 HEAB Cc1nn(CC(=O)NCCCN2CCC[C@@H](C)C2)c(=O)c2cc3sccc3n12 12115257 PMGAQXTXPVMPSX-CQSZACIVSA-N 401.536 2.257 0 40 HEAB O=C(NCCc1c[nH]c2ccccc12)c1nnc2n(c1=O)CCN2c1ccc(F)cc1 12234346 AZEQZUKBXIRAJG-UHFFFAOYSA-N 418.432 2.383 0 40 HEAB CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2OC[C@@H]1CN(C)C 12366366 AUMAQGXVNWCKCF-SFTDATJTSA-N 409.530 2.475 0 40 HEAB CCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1 12402878 JWZNJTARRICEOV-UHFFFAOYSA-N 420.311 2.457 0 40 HEAB biogenic Cc1ccc(S(=O)(=O)NNc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1C 12557852 SRCVXONWVCERMT-UHFFFAOYSA-N 424.548 2.178 0 40 HEAB COc1ccccc1NC(=O)C1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CC1 13728569 KMHLAKHHZBKNIG-UHFFFAOYSA-N 420.469 2.352 0 40 HEAB Cc1ccn(CCNC(=O)[C@H](C)N2CC[C@]3(CCC2=O)CC(=O)c2ccccc2O3)n1 19238121 DKCLRKPZFRDGOC-GAJHUEQPSA-N 424.501 2.113 0 40 HEAB CCS(=O)(=O)N1CCC[C@@H](c2nc(O)c3c(n2)CCN(Cc2cccs2)C3)C1 19520311 FYWFIXMTHBBLIW-CQSZACIVSA-N 422.576 2.331 0 40 HEAB O=C(Nc1nccs1)c1cc([C@H]2CCN(S(=O)(=O)c3ccc(F)cc3)C2)n[nH]1 19707806 SIAABNQPKUHOHM-NSHDSACASA-N 421.479 2.436 0 40 HEAB CNCc1cc(N(C)C)nc([C@@H]2CCCN2CC(=O)N2CCCc3ccccc32)n1 19760829 PKKZSGOSHFTXNM-FQEVSTJZSA-N 408.550 2.378 0 40 HEAB CNC(=O)c1cnc([C@@H]2CCCN(C(=O)CCc3cc(OC(C)C)no3)C2)nc1C 19763766 BPAQPNZHUVWCEL-OAHLLOKOSA-N 415.494 2.259 0 40 HEAB CC(=O)NCC(=O)N1CCC(c2ncc(C(=O)Nc3ccc(F)cc3)c(C)n2)CC1 19763883 KEJDFQRHYCNVFH-UHFFFAOYSA-N 413.453 2.019 0 40 HEAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)NCCC1=CCCCC1 21010660 VHIVRDSHBWRIDZ-INIZCTEOSA-N 401.554 2.028 0 40 HEAB Nc1nccnc1C(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 21496417 XLJWOGONTMPNBW-UHFFFAOYSA-N 400.792 2.479 0 40 HEAB CCCCN1C(=O)C[C@@H](C(=O)NCCNC(=O)C(C)C)[C@@H]1c1ccc(OC)cc1 22702405 VJGUHLSWINUPLG-QUCCMNQESA-N 403.523 2.273 0 40 HEAB CC(C)(C)c1n[nH]c(SCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)n1 22748661 ORFQHNCMTUKXSG-CYBMUJFWSA-N 400.570 2.153 0 40 HEAB COc1cccc(CNC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)c1 26111011 BRTADWQWFSORQA-HSZRJFAPSA-N 407.470 2.267 0 40 HEAB CCOC(=O)Cc1csc(NS(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)n1 30952788 JQSSQYFZZLDKHL-GTNSWQLSSA-N 400.522 2.386 0 40 HEAB CCn1c(=O)c2ccccc2n2c(CN(C)S(=O)(=O)c3ccc(C)cc3)nnc12 31556769 CBZBXNSZZJQLEG-UHFFFAOYSA-N 411.487 2.193 0 40 HEAB CC(=O)N1CCc2cc(S(=O)(=O)NCc3cccc(N4CCCC4=O)c3)ccc21 32444097 OYWKMWFFELHFMI-UHFFFAOYSA-N 413.499 2.201 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2ccc(N(C)C)nc2)NC(=O)N[C@H]1c1ccccc1 32831419 HJOYNCZMPQHBFQ-IBGZPJMESA-N 424.457 2.176 0 40 HEAB COC(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2cccc3cc(C)cnc23)CC1 32899312 ZWDWSZCSADZKHR-CQSZACIVSA-N 420.487 2.049 0 40 HEAB CCOC(=O)CSc1nnc(CCN2C(=O)c3cccc4cccc(c34)C2=O)n1C 36644164 TULOTVYKRIXGBY-UHFFFAOYSA-N 424.482 2.462 0 40 HEAB CN(C(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1)[C@H]1CCS(=O)(=O)C1 40074019 SQHWDWZEVWQSDS-GJZGRUSLSA-N 419.330 2.244 0 40 HEAB COc1ccc(CNc2nnc(SCC(=O)N[C@H]3CCCCNC3=O)s2)cc1 40127811 AHHDSEQTNSTETO-AWEZNQCLSA-N 421.548 2.036 0 40 HEAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)N[C@H]1CCS(=O)(=O)C1 52602344 CISAHEKIXKSOQM-BLGFXRMMSA-N 408.483 2.251 0 40 HEAB CCn1c(=O)n(CC(=O)NC2CCN(C(=O)c3ccoc3C)CC2)c2ccccc21 53918698 JGEOLHFFASLICH-UHFFFAOYSA-N 410.474 2.145 0 40 HEAB Cn1cc(S(=O)(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1C(N)=O 58377945 WOVXGXPVRQIHMX-UHFFFAOYSA-N 401.492 2.408 0 40 HEAB COCCn1nc([C@@H]2CCCN(C(=O)Cn3ccc4ccccc43)C2)n(C2CC2)c1=O 77150049 IFHMDGHUIRLWHV-GOSISDBHSA-N 423.517 2.387 0 40 HEAB CC(C)(O)c1cn(C2CN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)nn1 96000497 NAANKRCSGCCQHJ-UHFFFAOYSA-N 405.307 2.199 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cc(C)cc(C)c4)[C@H]3C2=O)cc1 101166104 OAFSITVQLFRLMJ-RTBURBONSA-N 407.430 2.244 0 40 HEAB CCc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cc(F)ccc4F)[C@@H]3C2=O)cc1 102906790 ZAGFGZFJBZAPOY-ROUUACIJSA-N 413.384 2.459 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)NCCn1ccn2nc(-c3ccco3)cc12 206751584 MBDWLJZZPLHNKC-UHFFFAOYSA-N 420.472 2.222 0 40 HEAB CCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCc1ccc(OC)c(OC)c1 217709890 BWAJLRMUWNYLRX-UHFFFAOYSA-N 408.476 2.355 0 40 HEAB COc1ccc(C)cc1N(CC(=O)NCCOc1cccc(C)c1)S(C)(=O)=O 223673290 OBYQYKZLSCAXJX-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB COc1ccc(-c2noc(C(=O)N3CCN(c4ncccn4)CC3)c2[C@H](C)O)cc1 225429558 SJJMPUNTLKSBAE-AWEZNQCLSA-N 409.446 2.156 0 40 HEAB biogenic,in-vitro COc1ccc(NC(=O)c2nnc3n2C[C@@H]2CN(Cc4ccncc4)C[C@@H]2C3)cc1 306139303 SUFDIQOYOOXGHX-IRXDYDNUSA-N 404.474 2.238 0 40 HEAB Cc1ccc(O[C@@H](C)C(=O)N2CCN(C(=O)[C@@H]3CCc4n[nH]cc4C3)CC2)c(C)c1 535289801 ULWJBFORJYGEQP-ZWKOTPCHSA-N 410.518 2.270 0 40 HEAB CCNS(=O)(=O)c1ccc(CC(=O)Nc2cc([C@H]3C[C@H]4CC[C@H]3C4)[nH]n2)cc1 546796700 VEDMLRRVUUCOIZ-ZOBUZTSGSA-N 402.520 2.793 0 40 HEAB O=C(NCc1ccon1)[C@H]1CN(Cc2ccc(-n3ccnc3)cc2)CC12CCOCC2 585101968 LEASSSPRZMQJAY-OAQYLSRUSA-N 421.501 2.405 0 40 HEAB O=C(/C=C/CN1CCOCC1)N1CC[C@H](OCc2ccccc2)[C@]2(CCCO2)C1 585292106 XKNOYMWFEWTWPD-WFHCGPEKSA-N 400.519 2.242 0 40 HEAB Cc1cc2n(n1)C1(CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC1)CC(=O)N2C 1772596176 NXUHJILGUUGZAS-UHFFFAOYSA-N 410.446 2.016 0 40 HEAB Cc1cnccc1OCC1CCN(S(=O)(=O)c2ccc3oc(=O)n(C)c3c2)CC1 1889249496 GTYNHJAMUHXLQT-UHFFFAOYSA-N 417.487 2.315 0 40 HEAB O=C(CN1CCC[C@H](C(=O)N2CCC(F)(F)CC2)C1)Nc1ccc2c(c1)OCCO2 2298122258 AHUUZDSLDJVMIT-HNNXBMFYSA-N 423.460 2.366 0 40 HEAB COc1cc(/C=C/C(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)ccc1OC(F)F 2629468 DBAPOSSJSNCDBF-HWKANZROSA-N 405.357 2.146 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(N)=O)cc3)CC2)cc1C 3408709 GWGMVPDYMRPTHY-UHFFFAOYSA-N 415.515 2.442 0 40 HEAB CC(C)N(C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O)C(C)C 5263445 PWEMRQHOWVHVRR-NRFANRHFSA-N 403.479 2.260 0 40 HEAB CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc(-c3ccccc3)cc2)c1 5917838 BXAFIEBPYUXMIC-UHFFFAOYSA-N 411.483 2.404 0 40 HEAB CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc(C(C)(C)C)cc2)c(=O)n(C)c1=O 6886769 BEQYNCWORVCVRA-UHFFFAOYSA-N 415.490 2.122 0 40 HEAB O=C(COC(=O)c1sc2cc(F)ccc2c1Cl)N[C@H]1CCS(=O)(=O)C1 7654696 LCJXDZUUQJTULW-VIFPVBQESA-N 405.856 2.154 0 40 HEAB CSCC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)O 8191174 HZNUAEWXEBVGGR-ZDUSSCGKSA-N 420.940 2.061 0 40 HEAB COc1ccc(NC(=O)NC(=O)CNc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1 9221035 ZVPWXWFXEVOVOT-UHFFFAOYSA-N 420.491 2.014 0 40 HEAB Cc1cc(NC(=O)CSc2nc(=O)n(C[C@H]3CCCO3)c3c2CCCC3)no1 10255509 DSAYAJOXJDCLSE-CYBMUJFWSA-N 404.492 2.328 0 40 HEAB CCCCc1ccc(NC(=O)c2cc3c(=O)n(C)c(=O)n(C)c3n2CCOC)cc1 11835598 QAJRLDZAFNYLJF-UHFFFAOYSA-N 412.490 2.280 0 40 HEAB Cc1ccc2c(c1)C(=O)NC[C@]1(CCC(=O)N([C@H](C)C(=O)NC3CCCC3)CC1)O2 12086649 LSYDOLSQNMOPPH-WAIKUNEKSA-N 413.518 2.316 0 40 HEAB O=C(Cn1nc2n(c1=O)-c1cc(Cl)ccc1C1=NCCN12)Nc1ccccc1F 12184228 JIXXFEYBYVGAHQ-UHFFFAOYSA-N 412.812 2.045 0 40 HEAB O=C(CCc1ccccc1F)N1CCN(CCN2C(=O)c3ccccc3C2=O)CC1 12375482 LUPKPRCOSIKZBQ-UHFFFAOYSA-N 409.461 2.199 0 40 HEAB CS(=O)(=O)N1CCN(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1 13323836 MCCBMANVQLIBSY-UHFFFAOYSA-N 400.715 2.163 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccc(OC)cc2)cc1 13633259 FRZRZXZTIJIBDM-UHFFFAOYSA-N 406.504 2.421 0 40 HEAB Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)N1CCc2ccccc21 13728896 CLQCSSDHZMLHEW-CQSZACIVSA-N 420.512 2.059 0 40 HEAB C[C@H]1C(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C(=O)N1c1ccc(Cl)cc1 14159213 VVKFFUUEJUHSML-NSHDSACASA-N 400.822 2.235 0 40 HEAB CCN(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1ccccc1 16678304 HVTMAWJITRRMGD-UHFFFAOYSA-N 405.495 2.185 0 40 HEAB COc1ccccc1CC(=O)N1CCC(c2nc3c(c(=O)[nH]2)CCN(C(C)C)C3)CC1 19448496 IJRKCJIEFSAHPX-UHFFFAOYSA-N 424.545 2.494 0 40 HEAB COCC(=O)N1CCO[C@@](Cc2ccc(-c3cccnc3)cc2)(C(=O)NC(C)C)C1 19449675 QZRCSFDOQUMSEX-HSZRJFAPSA-N 411.502 2.060 0 40 HEAB COc1ccc2c(cc(C(=O)N3CC[C@@H](c4ncc(C(N)=O)c(C)n4)C3)n2C)c1OC 19757882 ZPPUKUMPHRGRAJ-CYBMUJFWSA-N 423.473 2.023 0 40 HEAB COc1ccc([C@H](C)NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 20108357 GKRPYMGLWAVBBT-ZDUSSCGKSA-N 406.460 2.067 0 40 HEAB CCOC(=O)[C@]1(CCSC)N[C@@H](c2ccc(Cl)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21 20150479 YNGKJUVRHKTHDE-QCUYGVNKSA-N 410.923 2.270 0 40 HEAB Cc1c(O[C@H](C)C(=O)NCCCN2CCOCC2)ccc2c3c(c(=O)oc12)CCC3 20547445 YVQFMJZYMJDSOF-MRXNPFEDSA-N 414.502 2.196 0 40 HEAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccc(O)cc2)cc1OC 20722404 GKCLJQDVFBBVOU-UHFFFAOYSA-N 407.426 2.418 0 40 HEAB NC(=O)Cc1ccc(OCc2noc(C(=O)NCc3ccc(Cl)cc3)n2)cc1 20731968 SPYIJNGOVROWED-UHFFFAOYSA-N 400.822 2.260 0 40 HEAB CCOC(=O)c1ccc(NC(=O)Cn2ccn(-c3ccccc3C)c(=O)c2=O)cc1 22724389 BBXILRUPLCALPP-UHFFFAOYSA-N 407.426 2.123 0 40 HEAB CCOC(=O)C1=C(COC(=O)Cc2c(C)nc3ccccc3c2C)NC(=O)N[C@@H]1C 23078714 KCMUIGWDQBKZIV-CQSZACIVSA-N 411.458 2.456 0 40 HEAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N(C)C)cc2C)cc1 28207502 QIEFVGRWJZVQNP-UHFFFAOYSA-N 420.487 2.440 0 40 HEAB Cc1nn(C)c2c(=O)n(C(C)C)c(N3CCN(C(=O)c4cccs4)CC3)nc12 28556932 KWZUTSJGIGNGIY-UHFFFAOYSA-N 400.508 2.043 0 40 HEAB CC(C)(Oc1ccc(F)cc1)C(=O)NCCS(=O)(=O)N1CCc2ccccc21 32915285 SDELTKMFQPPXTC-UHFFFAOYSA-N 406.479 2.492 0 40 HEAB CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)Nc3ccccc3)C2)NC(=O)N[C@H]1CC 36433551 LKUWUFHSJBLAIG-WBVHZDCISA-N 414.506 2.246 0 40 HEAB CC(=O)Nc1cccc(-n2cnnc2SCCCN2C(=O)NC(C)(C)C2=O)c1 40089709 XSTFIMXIRORTBN-UHFFFAOYSA-N 402.480 2.038 0 40 HEAB C[C@H](C(=O)NC[C@H]1CCCO1)S(=O)(=O)Cc1csc(Cc2ccccc2)n1 46178639 HZJXAAOJFYPXLJ-RHSMWYFYSA-N 408.545 2.332 0 40 HEAB CN(CC(=O)NCc1cccc(CN2CCCC2)c1)S(=O)(=O)c1ccccc1 46456595 HDXBJIAXSVPGDK-UHFFFAOYSA-N 401.532 2.219 0 40 HEAB COc1cc(NC(=O)Cn2ncn3nc(-c4cccs4)cc3c2=O)cc(OC)c1 51316853 TVTLAJGGZDIDJC-UHFFFAOYSA-N 411.443 2.275 0 40 HEAB COC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@H]1c1ccccc1 67286648 MNYMROQJRQLXOL-NRFANRHFSA-N 412.534 2.418 0 40 HEAB COC(=O)c1cccc(C(=O)N2CCN(C(=O)c3cccc(C(=O)OC)c3)[C@@H](C)C2)c1 84715027 RYCHKAQUQLYHKA-HNNXBMFYSA-N 424.453 2.247 0 40 HEAB COCCN(C)c1nc(C2CCN(C(=O)C3CCOCC3)CC2)cc2c1ncn2C 96099975 PGOOTTOOYPZRDP-UHFFFAOYSA-N 415.538 2.184 0 40 HEAB Cc1cccc(S(=O)(=O)N2CC[C@@]3(CN(c4ccsc4)C(=O)CN3C)C2)c1 96238183 NAIBHGDFKQAXIY-IBGZPJMESA-N 405.545 2.168 0 40 HEAB Cc1cc(C)n2nc(C(=O)N3CCC(c4cc5nc(C)cc(O)n5n4)CC3)cc2n1 100137427 VMXIGAVENXAQIQ-UHFFFAOYSA-N 405.462 2.423 0 40 HEAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H](C5)[C@@H]4C3=O)cc2)n1 101054884 XDOKJIOIPZURBB-KNCCTNLNSA-N 424.482 2.206 0 40 HEAB C[C@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)Nc1ccc(N(C)C)cc1 102127990 CVAOUIADNJTFKA-JCGIZDLHSA-N 415.490 2.188 0 40 HEAB O=C(c1cccc2ccccc12)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 224328933 BQXRFLSSOXYLCV-UHFFFAOYSA-N 403.486 2.429 0 40 HEAB COCCOc1cc(CN(C)C[C@@]2(O)CCN(c3ccccn3)C2)ccc1OC 257295499 QYOPSYJBOYNZMQ-QFIPXVFZSA-N 401.507 2.189 0 40 HEAB Cc1nc([C@@]2(C)CCCN(C(=O)c3n[nH]c4ccccc34)C2)nc2c1CC(=O)N2C 257299416 RPZVJVUCNLFFJZ-QFIPXVFZSA-N 404.474 2.374 0 40 HEAB COc1ccc(-c2nnc3n(c2=O)CC[C@@]32CCN(C(=O)c3cccc(C)n3)C2)cc1 306135635 OWHXVWIYPRBQKM-HSZRJFAPSA-N 417.469 2.205 0 40 HEAB CCS(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c1ccc2c(c1)OCO2 408705571 IUAIQVDKGGYXRG-UHFFFAOYSA-N 402.538 2.219 0 40 HEAB Cc1cc(C)cc(S(=O)(=O)N2CCn3cc(CC(=O)NC4CCC4)nc3[C@H]2C)c1 585098682 WXKPAMXSJGGMNW-MRXNPFEDSA-N 416.547 2.477 0 40 HEAB COCC(=O)N1CCN(C2CCCCCC2)C[C@](O)(COc2cccc(F)c2)C1 585282662 MLPUECVHXCEJKC-JOCHJYFZSA-N 408.514 2.449 0 40 HEAB C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCCc1nc(-c2ccco2)no1 604419795 YNFBDIANUCHJHE-SDYXESRWSA-N 422.441 2.488 0 40 HEAB O=C(NCc1cc(F)ccc1N1CCOCC1)c1cccc(CN2CCOCC2)c1 607133444 JRBQIBMBVUGOPL-UHFFFAOYSA-N 413.493 2.425 0 40 HEAB CS(=O)(=O)c1ccc(CCC(=O)NC[C@@H](O)c2ccc(-n3cccn3)cc2)cc1 1888959783 QHCHPPOEFVKDFD-HXUWFJFHSA-N 413.499 2.058 0 40 HEAB O=C(NCC1CC1)c1nnc2n1CC[C@@]1(CC2)CCN(C(=O)C2CC(F)(F)C2)C1 2055785126 JQMVUTNACYSJIE-LJQANCHMSA-N 407.465 2.018 0 40 HEAB CCOC(=O)CNC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CCCC2=O 2809833 CCSYKOWENQBUKL-UHFFFAOYSA-N 402.834 2.303 0 40 HEAB Cc1cc(C)c(NC(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c(C)c1 6540319 VZYLREGEOBCQIA-UHFFFAOYSA-N 403.504 2.197 0 40 HEAB Cc1ccccc1N1CCN(S(=O)(=O)c2nnc(NC(=O)CC(C)C)s2)CC1 6781496 PVRDDWOAJSFCNL-UHFFFAOYSA-N 423.564 2.342 0 40 HEAB COc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1S(N)(=O)=O 7051294 SNEZVHYOFDXRSB-UHFFFAOYSA-N 410.395 2.162 0 40 HEAB COc1ccc(OC)c(NC(=O)COC(=O)[C@H]2CC(=O)N(C3CCCCC3)C2)c1 7940211 ZMFKLPCBMXEWEJ-AWEZNQCLSA-N 404.463 2.367 0 40 HEAB CN1CCCN(C(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c2nc3ccccc3nc21 8061632 AOKGBIJIKOUFSX-IYBDPMFKSA-N 421.501 2.368 0 40 HEAB CCCC[C@]1(C)NC(=O)N([C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 8160773 AAOIQKFDXQVMNK-VFNWGFHPSA-N 402.495 2.351 0 40 HEAB COc1ccccc1C(=O)NCCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C 8394947 SRMJXPPLQGFRMF-UHFFFAOYSA-N 419.503 2.013 0 40 HEAB CNC(=O)[C@@H]1CN(C(=O)COc2cccc(Br)c2)c2ccccc2O1 9653620 BERHLSSDDZDDCS-INIZCTEOSA-N 405.248 2.368 0 40 HEAB CC(=O)Nc1ccc(C(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)cc1 11154247 MNKSKMHZQLKFCM-UHFFFAOYSA-N 401.488 2.228 0 40 HEAB COc1ccc(CC(=O)N2CCC(O)(Cn3cnc4ccccc4c3=O)CC2)cc1 12187027 FGEHBIQCCJFFDM-UHFFFAOYSA-N 407.470 2.001 0 40 HEAB Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1-c1ccc(Br)cc1 12373972 XLDSQQFNIPVRRH-UHFFFAOYSA-N 402.252 2.055 0 40 HEAB COc1ccc(-c2nnc(CN3c4ccc(S(N)(=O)=O)cc4C[C@@H]3C)o2)cc1 12533960 APQFALJQRXXQHB-LBPRGKRZSA-N 400.460 2.344 0 40 HEAB COc1ccc(CNC(=O)COc2ccc3nc4n(c(=O)c3c2)CCC4)cc1OC 12902288 ROHNKKNHBVIEHE-UHFFFAOYSA-N 409.442 2.055 0 40 HEAB biogenic O=C(O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)CC1 13167021 AIRHBJQMZMETJI-UHFFFAOYSA-N 414.911 2.451 0 40 HEAB CNC(=O)[C@@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccccc2O1 14246947 JXIWYKDYPGQFKH-HNNXBMFYSA-N 400.378 2.408 0 40 HEAB Cc1nc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)sc1C 15321849 QEZFREIHRANIFH-UHFFFAOYSA-N 409.533 2.352 0 40 HEAB COCCNC(=O)c1c(N)n(-c2cccc(C(=O)O)c2)c2nc3ccccc3nc12 16756930 JXEACIWVXJRJEN-UHFFFAOYSA-N 405.414 2.230 0 40 HEAB O=C(CCn1cccn1)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(C2CCCCC2)C3)C1 19406085 AZJGONYILZASJX-KRWDZBQOSA-N 424.549 2.063 0 40 HEAB CNS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(N3CCCC3)c3nonc23)c1 19655964 DFVOQLDVKZLQLG-UHFFFAOYSA-N 419.438 2.123 0 40 HEAB COc1ccc(N2C[C@@H](NC(=O)Cn3c(=O)oc4ccc(Cl)cc43)CC2=O)cc1 19659847 JINAZKSDTCRHMA-ZDUSSCGKSA-N 415.833 2.178 0 40 HEAB CN1CCN(C(=O)Cn2cc(C(=O)NC3CCCC3)ccc2=O)[C@H](c2ccccc2)C1 19746304 ROQLGUMSJXGFPV-NRFANRHFSA-N 422.529 2.036 0 40 HEAB COC(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)cc1 20244640 AHNCKJIWPCVJTN-UHFFFAOYSA-N 419.503 2.342 0 40 HEAB CN(C)C(=O)[C@H]1CN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)c2ccccc2O1 21677089 GBDPLCGVMRSOQD-LJQANCHMSA-N 420.469 2.128 0 40 HEAB CCc1ccc([C@H](CNC(=O)Cn2c(=O)n(CC)c(=O)c3ccccc32)N(C)C)cc1 22684325 IFHGYIKAIIQNAO-NRFANRHFSA-N 422.529 2.165 0 40 HEAB O=C(Cn1nc2c(c1NC(=O)c1ccc(F)c(F)c1)CSC2)NC[C@@H]1CCCO1 23139079 ZJXHGKJQWQJJAI-LBPRGKRZSA-N 422.457 2.456 0 40 HEAB O=C(NCCc1cccs1)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 23235393 FQTBRTWPUIMSEJ-INIZCTEOSA-N 422.528 2.031 0 40 HEAB CCC1(CC)NC(=O)N(CC(=O)O[C@@H](C)C(=O)Nc2ccccc2SC)C1=O 23653381 PTRRVSIZJDAKOD-LBPRGKRZSA-N 407.492 2.389 0 40 HEAB COc1ccc(-c2nc(CN3CCN(C(=O)c4ccc[nH]c4=O)CC3)cs2)cc1 30568998 GIOQDZWEKKVMOV-UHFFFAOYSA-N 410.499 2.465 0 40 HEAB COc1ccc(CCNC(=O)c2sccc2S(=O)(=O)NC2CC2)cc1OC 32855922 ZNOYBHLAFBUUJC-UHFFFAOYSA-N 410.517 2.179 0 40 HEAB CCOC(=O)[C@@H]1CSCCN1C(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O 32902930 UZJZOQRZGAHCLK-HNNXBMFYSA-N 421.906 2.315 0 40 HEAB O=C(NCc1cccnc1)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)o1 35597435 NRBWUVUTHRPNOV-UHFFFAOYSA-N 401.400 2.134 0 40 HEAB COCCCN1C(=O)c2ccc(C(=O)N3CCN(C)C[C@H]3c3ccccc3)cc2C1=O 40013000 CDXTWOJKJCSLPK-NRFANRHFSA-N 421.497 2.448 0 40 HEAB Cn1c(=O)/c(=C/c2cc(Br)ccc2F)s/c1=C\C(=O)c1ccco1 40059719 RZBXOLSMAJYHHF-SRKDFGFSSA-N 408.248 2.434 0 40 HEAB COC(=O)C[C@@H](NC(=O)c1nc(N2CCOCC2)ncc1Cl)c1cccs1 44412042 ZEJNYYQMJBRCCD-GFCCVEGCSA-N 410.883 2.062 0 40 HEAB COCCOc1ccc(CNC(=O)Nc2cccc(Cn3cccnc3=O)c2)cn1 47734314 ZRQGOEJZNUBVJK-UHFFFAOYSA-N 409.446 2.034 0 40 HEAB CCN(CC)[C@H](C(=O)N[C@H](C)C(=O)N1CCOCC1)c1cccc(C(F)(F)F)c1 72284310 UVCAPFWPOGKVKN-PBHICJAKSA-N 415.456 2.452 0 40 HEAB Cc1csc(NC(=O)[C@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2ccccc2N3)n1 72326837 IBNLISQUKLPMFS-RBZFPXEDSA-N 413.503 2.343 0 40 HEAB CCO[C@H](C)c1noc(CN2CCCN(CC(=O)N[C@@H]3CCCC[C@@H]3C)CC2)n1 78947717 XZWGLMSHAICDKH-RCCFBDPRSA-N 407.559 2.370 0 40 HEAB O=C(CC[C@@H]1N=C(O)N(CCc2ccccc2)C1=O)NCc1nc2ccccc2[nH]1 95473423 ZQCVPWHOTHKLHO-SFHVURJKSA-N 405.458 2.327 0 40 HEAB COc1cccc(CNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)c1 113941420 AGHFXWDRMJNVDJ-UHFFFAOYSA-N 404.488 2.418 0 40 HEAB Cc1ccc(CN(CC(=O)NCc2nc(-c3cccs3)no2)S(C)(=O)=O)cc1 222780757 JNMRKIQCPDKPAP-UHFFFAOYSA-N 420.516 2.185 0 40 HEAB CCOC(=O)CN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(OC)cc1 224856206 NKYFOAYAUUDJMN-UHFFFAOYSA-N 407.444 2.240 0 40 HEAB CN1CCN([C@H]2CC[C@](CNC(=O)c3cccn3C)(c3ccccc3)CC[C@@H]2O)CC1 257200332 ACWWXNCCEFVVGH-RSEQLOHWSA-N 424.589 2.244 0 40 HEAB COc1cc(Br)c(F)cc1S(=O)(=O)N1CCOc2c1c(C)nn2C 503855464 DDBGDUKBFRASIG-UHFFFAOYSA-N 420.260 2.226 0 40 HEAB CN1CCN(CCNC(=O)c2cc(C(C)(C)C)nn2Cc2ccc(F)cc2)CC1 2037845959 ONJYXRCIMZRKTQ-UHFFFAOYSA-N 401.530 2.345 0 40 HEAB COCc1nnc(NC(=O)CN2CCC[C@@](O)(COc3ccc(C)c(C)c3)C2)s1 2037916099 NUHFPVAWGZQGJC-FQEVSTJZSA-N 420.535 2.146 0 40 HEAB CCNc1nc(NCC)n2nc(SCC(=O)Nc3ccccc3OC)nc2n1 629328 YXJUPANHBFLTEB-UHFFFAOYSA-N 402.484 2.122 0 40 HEAB COc1cc2cc(C)c3nnc(SCC(=O)N4CCOCC4)n3c2cc1OC 877323 KZGGLILSMPXOPP-UHFFFAOYSA-N 402.476 2.159 0 40 HEAB CCc1ccc(N2CN=c3s/c(=C4\C(=O)Nc5c(C)cc(C)cc54)c(=O)n3C2)cc1 2232313 UEQPLXNFTPDJTJ-ZZEZOPTASA-N 418.522 2.295 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)Nc2cnn(COc3cccc(Cl)c3)c2)CC1 2805036 UYZIEWFABOYZER-UHFFFAOYSA-N 412.899 2.183 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2ccccc2oc1=O 3253106 KKEWFOFJGYQUOG-UHFFFAOYSA-N 414.439 2.066 0 40 HEAB O=C(COC(=O)Cn1nnc(-c2ccccc2)n1)Nc1ccccc1Br 3306852 ODMLYMMTWSWHOC-UHFFFAOYSA-N 416.235 2.285 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccccc4)CO[C@H]23)cc1 4222821 JYJPBZQRLSQMJG-WJFTUGDTSA-N 418.471 2.057 0 40 HEAB biogenic,in-vitro O=C(CN(C(=O)CCC(=O)Nc1nccs1)C1CCCCC1)NC[C@@H]1CCCO1 4848409 SZMLSFSENUYSOZ-INIZCTEOSA-N 422.551 2.318 0 40 HEAB COc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4ccc(C)cc4C)cnc32)cc1 5033287 AZCQNUFOJOWJRO-UHFFFAOYSA-N 404.430 2.241 0 40 HEAB CCN(C(=O)COC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O)c1ccccc1 5484572 BLQWSBURDFDNKX-QFIPXVFZSA-N 409.442 2.050 0 40 HEAB CC(=O)c1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 6377019 DYKMOBXQZLDZLT-UHFFFAOYSA-N 416.499 2.481 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2cc(C)on2)cc1 7702017 HXQOFKRUJFLBHK-DHZHZOJOSA-N 421.475 2.209 0 40 HEAB CSCC[C@H](NC(N)=O)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 8024507 AYTKUEAQTNYIBB-AWEZNQCLSA-N 404.458 2.144 0 40 HEAB Cn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21 8139317 ILHCHQJOPNFIGV-UHFFFAOYSA-N 401.463 2.464 0 40 HEAB O=C1N=C(O)[C@]2(Cc3ccccc3N3CCOC[C@H]32)C(=O)N1c1ccc2c(c1)OCO2 8695446 VBSJTKKSKXYAHT-PGRDOPGGSA-N 421.409 2.286 0 40 HEAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)N[C@H](Cc2ccccc2)C1=O 8746818 WDSRFEQMBWZVFR-OXQOHEQNSA-N 422.485 2.013 0 40 HEAB O=C(Cn1nnc2ccccc21)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 9157169 YKODDDSXKIDWGQ-UHFFFAOYSA-N 414.472 2.327 0 40 HEAB O=C(Cn1cnc2sc3c(c2c1=O)CCC3)NCCc1ccc2c(c1)OCCO2 11364367 AXMOXCMRIMRCBA-UHFFFAOYSA-N 411.483 2.077 0 40 HEAB O=C(Nc1ccccc1F)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F 12031331 QBJXUTJWVKHUDM-GFCCVEGCSA-N 415.439 2.178 0 40 HEAB CC[C@@H](Cn1nc(-c2cccs2)ccc1=O)NC(=O)c1n[nH]c(=O)c2ccccc12 12185201 QWZITHHIOHXJBB-ZDUSSCGKSA-N 421.482 2.417 0 40 HEAB COc1cc(-c2nc(C)c(C(=O)N[C@@H]3C=CS(=O)(=O)C3)s2)cc(OC)c1OC 12409836 SYFBXILBDISVHX-GFCCVEGCSA-N 424.500 2.185 0 40 HEAB C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)c1ccccc1 12539981 ZKQJMRHMGRXDHH-HNNXBMFYSA-N 405.545 2.381 0 40 HEAB O=C(NC[C@@H]1CN(Cc2ccccc2)CCO1)c1ccc(S(=O)(=O)C(F)F)cc1 12779672 NPUMYGHKUDNCLK-QGZVFWFLSA-N 424.469 2.314 0 40 HEAB NC(=O)CCc1nn(CN2CCc3ccccc3C2)c(=S)n1C[C@@H]1CCCO1 12820047 CDMUFJRQBFISFF-KRWDZBQOSA-N 401.536 2.027 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)NC1CCCCCC1 12870905 VVJLRTCAFGNAAR-UHFFFAOYSA-N 415.506 2.110 0 40 HEAB COc1ccc(CN(C)S(=O)(=O)c2ccsc2C(=O)O)c(OC)c1OC 13011945 MZJWNIFPIUWGDF-UHFFFAOYSA-N 401.462 2.293 0 40 HEAB Cc1ccc(-c2ccc(=O)n(CCNC(=O)COc3ccc4c(c3)OCO4)n2)cc1 13602958 PZDFKZROPCUXEK-UHFFFAOYSA-N 407.426 2.143 0 40 HEAB Cc1nnsc1C(=O)Nc1cc(-c2ccccc2)nn1[C@@H]1CCS(=O)(=O)C1 13720652 OJETVYDZOIIELT-CYBMUJFWSA-N 403.489 2.322 0 40 HEAB CCOC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1 17169680 LAFJGCAURDWCCN-UHFFFAOYSA-N 408.520 2.277 0 40 HEAB Nc1cc(Cl)ccc1C(=O)OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 17727510 ADOQTNVRIQLVPS-AWEZNQCLSA-N 414.911 2.037 0 40 HEAB C[C@@H](OC(=O)c1cccc(N2CCCC2=O)c1)C(=O)Nc1sccc1C(N)=O 18743060 LMNBZYXFWTYDCI-LLVKDONJSA-N 401.444 2.158 0 40 HEAB O=C(CCc1cc(Cl)no1)N1CCC[C@@H](Cn2nnc(-c3ccccn3)n2)C1 19403498 MWQVXNRUANHXMV-CYBMUJFWSA-N 401.858 2.248 0 40 HEAB CN(C)C(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCCN(C(=O)c2cc[nH]n2)C1 19579245 LMDSYUZIFSKLTR-HSZRJFAPSA-N 418.501 2.420 0 40 HEAB Cc1ccc2c(c1)cc(C(=O)N1CCO[C@@H](C(=O)N(C)CCc3ccccn3)C1)n2C 19747359 ZICNFADWILPYOP-JOCHJYFZSA-N 420.513 2.424 0 40 HEAB COc1ccc(N2C[C@H](C(=O)NCCNC(=O)c3cccc4[nH]ccc34)CC2=O)cc1 20744395 LRQMOJWUGLBYTE-OAHLLOKOSA-N 420.469 2.076 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(OCC(F)(F)F)cc2)CC1 23009096 JFWGPBBCPFODRY-UHFFFAOYSA-N 408.442 2.306 0 40 HEAB Cc1cc(SCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)nc(C)n1 24567875 CVNNBJYLNOGDDX-CQSZACIVSA-N 411.574 2.463 0 40 HEAB COC(=O)C1(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)CCCCC1 25170430 AOTJUTDCOBPJMT-UHFFFAOYSA-N 402.900 2.196 0 40 HEAB Cc1ccccc1N(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(C)(=O)=O 27632618 UADCNJUMFCRZRQ-UHFFFAOYSA-N 403.504 2.236 0 40 HEAB Cc1cccc(C(=O)N[C@H](C)C(=O)O[C@H](C)C(=O)N2CCN(c3ccccc3)CC2)c1 32776085 TWLYVVSXHMOLEJ-RTBURBONSA-N 423.513 2.394 0 40 HEAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)C2CCN(C(=O)NC3CC3)CC2)cc1 32913670 VOLFTDZZFGATCN-NRFANRHFSA-N 414.550 2.069 0 40 HEAB C[C@@H](C(=O)N1CCCC1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 34857962 HEZIJMUDYOTIAN-KRWDZBQOSA-N 401.532 2.157 0 40 HEAB CCn1nc2c(c(C(F)F)cc(=O)n2CCC(=O)N(C)Cc2ccn(C)n2)c1C 36621579 DJVFVFFAGCNDGM-UHFFFAOYSA-N 406.437 2.246 0 40 HEAB CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Br)cc2F)C1 44949467 KXYSYCZHALDNMG-JTQLQIEISA-N 408.293 2.045 0 40 HEAB C[C@H](NC(=O)C(=O)Nc1cc(Cl)ccc1Cl)c1ccc(S(N)(=O)=O)cc1 48355300 ZINAFUKCNXSVAL-VIFPVBQESA-N 416.286 2.457 0 40 HEAB COc1cc(NC(=O)Cn2nc3c(Oc4ccccc4)nccn3c2=O)cc(OC)c1 49008194 NWGZGGJOGOJVCL-UHFFFAOYSA-N 421.413 2.339 0 40 HEAB O=C(CCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)N[C@@H]1CSC[C@@H]1O 54360993 QPOKCRFDNCYMOW-PTRWATSXSA-N 412.920 2.359 0 40 HEAB Cn1cccc1C(=O)N1CCC[C@@H](CNC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)C1 95444185 JDSSCAUKAFBFJW-DLBZAZTESA-N 418.538 2.393 0 40 HEAB COC(=O)c1nc(NC(=O)[C@@H](c2ccccc2)n2cnnn2)sc1CC(C)C 95479286 HDFFPCFUVCWTSS-OAHLLOKOSA-N 400.464 2.343 0 40 HEAB CCN1C(=O)[C@H]2CN(C(=O)N(C)C)C[C@H]2C12CCN(C(=O)Nc1ccccc1)CC2 96262338 FCJIEEBMICFZQN-ZWKOTPCHSA-N 413.522 2.145 0 40 HEAB CC(C)[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 101221837 ZMAKZFMWEFFWKA-XSRDJWQWSA-N 407.466 2.490 0 40 HEAB CCn1c(=O)sc2cc(S(=O)(=O)NC[C@@H]3COc4ccccc4O3)ccc21 225284502 PNCJJXWZMOJFIV-GFCCVEGCSA-N 406.485 2.201 0 40 HEAB C[C@@H]1CCCC[C@H]1NC(=O)CN1CC[C@]2(CCC1=O)CNC(=O)c1ccccc1O2 247975228 CHJUGOYPIGRTHR-JTUHZDRVSA-N 413.518 2.255 0 40 HEAB C[C@@]12CC[C@@H](C[C@H]1C(=O)N1CCC(C(N)=O)CC1)[C@@]1(C2)NC(=O)c2ccccc2O1 253596602 TXXBQUKQQZHPHV-DUBAVSPVSA-N 411.502 2.055 0 40 HEAB COc1ccc(N(CC(=O)Nc2cccc(NC(C)=O)c2)S(C)(=O)=O)cc1OC 408629929 KPSAMDCZLIMHSR-UHFFFAOYSA-N 421.475 2.067 0 40 HEAB O=C1c2ccccc2C(=O)N1CCCSc1nnnn1-c1ccc2c(c1)OCCO2 516679747 ZTDMRFKHCXNQQT-UHFFFAOYSA-N 423.454 2.212 0 40 HEAB COc1ccc(-c2csc(NC(=S)N[C@@H]3CCS(=O)(=O)C3)n2)cc1OC 575423333 PJKALACMKDYNNU-LLVKDONJSA-N 413.546 2.301 0 40 HEAB O=C(N1CCN(c2ccc(-n3cncn3)nn2)CC1)C1(c2cccs2)CCCC1 575610309 IHLJMDHRRRFKFN-UHFFFAOYSA-N 409.519 2.279 0 40 HEAB COc1ccccc1OC(=O)c1cnn2c1C[C@H](CNC(=O)c1cccnc1)CC2 583621408 FMTWVYUMBCXNQN-OAHLLOKOSA-N 406.442 2.498 0 40 HEAB O=C(NC1CC(F)(F)C1)C1=NO[C@@]2(CCCN(Cc3ncc(C(F)(F)F)[nH]3)C2)C1 585101250 RFEOPHBJMDAEGU-HNNXBMFYSA-N 421.370 2.453 0 40 HEAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CC(Cn2cc(Br)cn2)C1 1889179473 GRUDCMBRMFDEFV-UHFFFAOYSA-N 417.263 2.071 0 40 HEAB O=C(NCCCn1ccnc1)C1=NO[C@]2(CCCN(Cc3ccc(F)cc3F)C2)C1 2056225883 DUODIOSEGDDFIW-OAQYLSRUSA-N 417.460 2.479 0 40 HEAB CCOc1ccc2[nH]c(=O)c(CN(CCO)C(=S)NCc3ccco3)cc2c1 879362 MSWOHXQWVZIYJO-UHFFFAOYSA-N 401.488 2.389 0 40 HEAB COc1cc(/C=c2/sc3nc(-c4ccccc4OC)nn3c2=O)ccc1OC(C)=O 2349360 NWAFDBLORIGYKO-WOJGMQOQSA-N 423.450 2.308 0 40 HEAB CC[C@H](C)c1ccc(NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1 2635686 LRCNRSXDKBBMQR-AWEZNQCLSA-N 409.442 2.385 0 40 HEAB CNC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccccc3OC)ccc2o1 2645520 BCJSUEINHWRTKO-UHFFFAOYSA-N 407.473 2.475 0 40 HEAB CC(C)N(C(=O)COC(=O)CNS(=O)(=O)c1ccccc1F)c1ccccc1 3333136 RMRKKAGKOVDDRU-UHFFFAOYSA-N 408.451 2.089 0 40 HEAB COc1ccccc1CNC(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1 3432104 FLYPGOLRUGXKMK-UHFFFAOYSA-N 419.532 2.261 0 40 HEAB O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)NCC(F)(F)F 3550222 VBNPEVQPXQZPTN-IBGZPJMESA-N 405.376 2.355 0 40 HEAB COc1ccc(N2C[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C)c3ccccc3)CC2=O)cc1 5306995 QYWRGIPAVGMHAB-SOLBZPMBSA-N 409.486 2.430 0 40 HEAB CCC(=O)Nc1ccc(C(=O)COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 5349676 ABCOAXCWWSFBHU-IAGOWNOFSA-N 412.442 2.102 0 40 HEAB COc1cc(OC)cc(C(=O)OCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)c1 5579898 DQOBRRGVTITJCX-UHFFFAOYSA-N 401.371 2.431 0 40 HEAB O=S(=O)(c1ccc(NC(=S)Nc2ccc3cn[nH]c3c2)cc1)N1CCOCC1 5657836 KUHAIQBETLPTFE-UHFFFAOYSA-N 417.516 2.393 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 6479937 CEPAWZVVJCDMPY-UHFFFAOYSA-N 400.909 2.301 0 40 HEAB C[C@@H]1Cc2nc(SCC(=O)N3CCOCC3)n(-c3ccccc3)c(=O)c2S1 6530498 BAEHYNJHKQIOBV-CYBMUJFWSA-N 403.529 2.220 0 40 HEAB CC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 6832408 KVGYJJNLJZSGGP-UHFFFAOYSA-N 406.435 2.302 0 40 HEAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c1cc(C)ccc1C 7558295 KUKQMAQVWNMZNQ-OAHLLOKOSA-N 420.487 2.161 0 40 HEAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)cc1C 7575835 SATRZNXBNXDFCG-YKSBVNFPSA-N 421.497 2.394 0 40 HEAB O=C(Nc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1)c1cccs1 7988869 ZRZGUKOQZNEGJQ-KRWDZBQOSA-N 413.499 2.464 0 40 HEAB C[C@H](Sc1nnnn1C[C@H]1CCCO1)C(=O)N1c2ccccc2NC(=O)C1(C)C 8325818 JQOXBUUJAFFRRT-QWHCGFSZSA-N 416.507 2.097 0 40 HEAB Cc1cc(C)c2c(=O)cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)oc2c1 8612272 JNKWKDSSOLXTHA-UHFFFAOYSA-N 400.456 2.030 0 40 HEAB Cn1c(=O)c2ccccc2n2c(COC(=O)c3cncc(Br)c3)nnc12 9118471 AVWGMHYJQVXQNJ-UHFFFAOYSA-N 414.219 2.096 0 40 HEAB COc1ccc(S(=O)(=O)CC(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1 10219408 GICGZGNFJCDLGQ-UHFFFAOYSA-N 406.441 2.446 0 40 HEAB CCn1c(NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21 10651914 IZSBXCGXDSROPK-UHFFFAOYSA-N 412.446 2.451 0 40 HEAB Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1 12257017 LQXMOZIUSMQMHQ-UHFFFAOYSA-N 408.501 2.191 0 40 HEAB CN(CC(=O)NN1C(=O)NC2(CCCCC2)C1=O)Cc1ccccc1N1CCCC1 12542050 SOTKJSGFSLSPRH-UHFFFAOYSA-N 413.522 2.005 0 40 HEAB CC1(C)NC(=O)N(CCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)C1=O 12925723 OLMMUGRDPSKCNK-UHFFFAOYSA-N 410.478 2.331 0 40 HEAB O=C(O)/C=C/C(=O)NC1CCC(CC2CCC(NC(=O)/C=C/C(=O)O)CC2)CC1 13108783 BLTIEBKCXGOZGJ-WGDLNXRISA-N 406.479 2.008 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N1CC[C@@H](c2cc3nc(C)cc(O)n3n2)C1 13226965 RIWMCODOHWOKHP-CQSZACIVSA-N 402.476 2.239 0 40 HEAB CCOC(=O)[C@@H]1C(=O)N(CC(=O)OC)c2nc3ccccc3n2[C@@H]1c1ccccc1 14162848 YKWHEVWFFMIDMI-RBUKOAKNSA-N 407.426 2.325 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC[C@H](C(F)(F)F)C1 16962312 ALZODRSYBVLCJA-AWEZNQCLSA-N 420.453 2.430 0 40 HEAB C[C@@H](C(=O)NCc1ccccc1F)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2 19080428 LPDZWIOVZCSMAP-NPMXOYFQSA-N 424.476 2.395 0 40 HEAB Cc1nnn(C23C[C@H]4C[C@H](CC(C(=O)N5CCCN(c6ccccn6)CC5)(C4)C2)C3)n1 19288376 MROARXWZPJAHQN-MGAZVUHYSA-N 421.549 2.411 0 40 HEAB CCc1onc(C)c1C(=O)N[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]21 19521169 VESLFJMZYKWCJA-PVAVHDDUSA-N 403.504 2.293 0 40 HEAB COc1ccccc1C(=O)N1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1 19660140 GHFWLUQHJAAITK-UHFFFAOYSA-N 409.486 2.130 0 40 HEAB COc1ccc(CN(C)C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)cc1OC 20451966 VGPBQXJSCQALBN-UHFFFAOYSA-N 406.504 2.437 0 40 HEAB O=C(c1ccccc1F)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)CC1 20731184 AWKYKSZLVZVMJK-HNNXBMFYSA-N 413.424 2.302 0 40 HEAB COC(=O)CCNC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(Br)cc1 31810816 IAUZLKLAOKNAED-INIZCTEOSA-N 407.268 2.392 0 40 HEAB CC(=O)c1ccccc1OCCN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21 32805937 HUEPJPGDAILEGQ-QFIPXVFZSA-N 410.470 2.394 0 40 HEAB Cc1nc(C(=O)NCc2ccc(CN3CCOCC3)cc2)nn1-c1ccc(F)cc1 32841673 XRRMHTQROIWLFN-UHFFFAOYSA-N 409.465 2.477 0 40 HEAB Cc1ccc(-c2cc3c4nn(CC(=O)NC5CCCC5)c(=O)n4ccn3n2)cc1C 38487233 SWKMCPBKVFDCFN-UHFFFAOYSA-N 404.474 2.486 0 40 HEAB COc1ccccc1[C@@H](NC(=O)CNC(=O)NCc1ccccc1)c1nccn1C 40015891 OKKHZLLDTAAWML-HXUWFJFHSA-N 407.474 2.134 0 40 HEAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(c3ccccn3)CC2)c2ccc(F)cc21 40288560 QBTWDKPVQBBLQL-FQEVSTJZSA-N 412.421 2.208 0 40 HEAB O=C(Cn1cnc2c(nnn2Cc2cc(F)cc(F)c2)c1=O)Nc1ccc(F)cc1 40478075 NKWUHOBFAQDFOM-UHFFFAOYSA-N 414.347 2.092 0 40 HEAB COc1ccccc1CCCNC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C)ccc2O1 44906737 IZPCGPYUIZSUHG-FQEVSTJZSA-N 418.515 2.280 0 40 HEAB CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2cc(C)[nH]c2c1=O 57522022 INRSLIVLMJCHOC-UHFFFAOYSA-N 400.460 2.190 0 40 HEAB CC(C)CCNC(=O)Cn1nc(N2CCN(c3cccc(Cl)c3)CC2)ccc1=O 61719607 QUALFPRVMSKQLG-UHFFFAOYSA-N 417.941 2.386 0 40 HEAB Cn1c(=O)sc2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)ccc21 64947248 YXPJTBGZAAFAPH-UHFFFAOYSA-N 403.529 2.107 0 40 HEAB C[C@@]12CC[C@@H](C[C@@H]1C(=O)NCCCn1ccnc1)[C@]1(C2)NC(=O)c2cccnc2N1 72342628 LUJKGBXMFHFPGO-WUVXFVIISA-N 408.506 2.163 0 40 HEAB C[C@H]1CN(c2nc(O)c3c(n2)CN(Cc2ccc4nccnc4c2)CC3)C[C@@H](C)O1 72347311 NJBMACVVIPFHMH-GASCZTMLSA-N 406.490 2.297 0 40 HEAB C[C@@H](CCNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)[S@@](C)=O 89895520 CVRDEDCDLDKTJX-MCFWBGNESA-N 400.547 2.436 0 40 HEAB C[C@@H](C(=O)NCc1cccs1)n1cccc(-c2nc(-c3cnccn3)no2)c1=O 90592167 GWMUGJPJCPITBW-LBPRGKRZSA-N 408.443 2.294 0 40 HEAB CCOC(=O)c1nn(-c2ccccc2)cc1CN1CCN(C(=O)c2ccncc2)CC1 95453773 XOZOQUWIFDWUAA-UHFFFAOYSA-N 419.485 2.402 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)NCC3CCN(Cc4ccccc4)CC3)cc21 96025668 HATBAUONZVZZFM-UHFFFAOYSA-N 415.515 2.322 0 40 HEAB COc1ccc(CN2C(=O)N[C@@H](CCC(=O)Nc3nc4c(s3)CCC4)C2=O)cc1 96232620 KVFNADNSRSMDEU-HNNXBMFYSA-N 414.487 2.480 0 40 HEAB CCOC(CNS(=O)(=O)c1ccc(C(=O)OC)cc1)(OCC)c1ccccn1 97104221 ZFRWYHSWSKMQJS-UHFFFAOYSA-N 408.476 2.073 0 40 HEAB Cc1ccc([C@H](NC(=O)Cc2nc3[nH]c(C)c(C)c(=O)n3n2)c2ccncc2)cc1C 100772393 MYHRBGOJDOTDEU-OAQYLSRUSA-N 416.485 2.495 0 40 HEAB COc1ccc(OC)c(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)C(C)(C)C)N2N=CC=C[C@H]32)c1 104120783 APZLAPIVUFZDQS-PILAGYSTSA-N 411.458 2.033 0 40 HEAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1F 220096232 XIUAQLMGIXJBME-UHFFFAOYSA-N 423.441 2.496 0 40 HEAB CC(=O)c1ccc(CCNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)s1 225674944 SEXQRDWGKJFHEG-UHFFFAOYSA-N 406.485 2.125 0 40 HEAB CO[C@@H]1CCN(CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)C[C@]12CCCO2 257263184 LOTQOUGSBSQGTO-YLJYHZDGSA-N 418.519 2.463 0 40 HEAB O=C1N(Cc2ccncc2)CCO[C@]12CN(Cc1cccnc1)C[C@H]2c1cccnc1 306138947 SLIWMGSEEOHSOD-UPVQGACJSA-N 415.497 2.269 0 40 HEAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)cc1C 408657876 PPUNKHBQSCMDBZ-QGZVFWFLSA-N 423.469 2.287 0 40 HEAB COc1cc(OC)cc(C(=O)N2CCC3(CC2)CO[C@H](CN2CCC[C@H](O)C2)C3)c1 585103083 CIIRWZWYQWNSES-RXVVDRJESA-N 418.534 2.172 0 40 HEAB CN(C)CCOc1ccc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)cc1 585271844 KQZAEVXWXNAKMT-QHCPKHFHSA-N 418.509 2.408 0 40 HEAB C[C@@H](C(=O)N[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)N1C(=O)c2ccccc2C1=O 586021627 OTVFBRNCMSMORT-UONOGXRCSA-N 401.463 2.187 0 40 HEAB CC(C)(C)c1noc(-c2ccccc2C(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)n1 589997573 VOUVKRRSYSZWKX-ZDUSSCGKSA-N 406.508 2.188 0 40 HEAB COC(=O)C[C@H](c1cnn(C(C)C)c1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604418821 HZBOQLKHESKWIP-QGZVFWFLSA-N 413.478 2.301 0 40 HEAB O=C1OC2(CN(Cc3cnc4ccccn34)C2)[C@@H]2CN(Cc3ccccc3)CCN12 1549162916 WYDWMEVGDJOYIO-FQEVSTJZSA-N 403.486 2.225 0 40 HEAB Cn1cc(C(=O)N2CC(n3nc(-c4cccc(F)c4)ccc3=O)C2)c(C(F)F)n1 1775974528 ITCQDJGUWUOSHS-UHFFFAOYSA-N 403.364 2.418 0 40 HEAB Cc1nnc2ccc(N3C[C@H]4CN(C(=O)COc5ccccc5Cl)C[C@H]4C3)nn12 1888904160 GRGXSDLBZPNDMW-GASCZTMLSA-N 412.881 2.060 0 40 HEAB CN(C[C@@]1(O)CCN(c2ncccn2)C1)C(=O)CCc1nc2ccc(Cl)cc2[nH]1 2037883974 LGQKBAYHTFEIBL-FQEVSTJZSA-N 414.897 2.039 0 40 HEAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1 941667 DCTRYVCRVISHLW-ZDUSSCGKSA-N 424.409 2.030 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]23)c1 4129267 HOQIPUDMWKGZOK-JMIFQINSSA-N 409.435 2.039 0 40 HEAB COc1ccc(C(=O)NC[C@H]2CCCN2S(=O)(=O)c2cccs2)cc1OC 4569608 NDXLEUNWJBZBIL-CQSZACIVSA-N 410.517 2.348 0 40 HEAB Cc1cc2nc([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)c3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C 4878993 YFQSCBVWSATFFE-MUGJNUQGSA-N 410.474 2.162 0 40 HEAB CC(=O)Nc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)CCC(=O)O)C2)C3)cc1 5437829 AXZZFKSFCRWZHL-DOTOQJQBSA-N 423.469 2.284 0 40 HEAB biogenic,in-vitro COc1cccc(C(=O)OCC(=O)COC(=O)c2cccc(OC)c2OC)c1OC 5781892 SDPMKDRPRHLYQO-UHFFFAOYSA-N 418.398 2.304 0 40 HEAB COCCCn1c(C)cc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c1C 5871149 DVUADZRTCLIGPI-UHFFFAOYSA-N 411.458 2.315 0 40 HEAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)NCc2ccncc2)c(Cl)c1 6326645 IWQNLEBEVGGWSB-UHFFFAOYSA-N 411.911 2.365 0 40 HEAB CCn1c(=O)n(CC(=O)NCc2ccco2)c(=O)c2c3c(sc21)COC(C)(C)C3 6719773 LSQATRPFZZEGOC-UHFFFAOYSA-N 417.487 2.005 0 40 HEAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2Cl)cc1 6790254 HFYIDUFJVIZDHL-UHFFFAOYSA-N 402.925 2.411 0 40 HEAB C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 8157278 SCQVDHILSDICIZ-HNNXBMFYSA-N 419.485 2.340 0 40 HEAB O=C1C[C@H](CNS(=O)(=O)c2cccc(Cl)c2)CN1c1ccc2c(c1)OCO2 9037486 DDCJBJUQQHZLNP-GFCCVEGCSA-N 408.863 2.400 0 40 HEAB O=C(Nc1ccncc1)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 9341679 WQNFKTDWAUDWGG-LBPRGKRZSA-N 403.489 2.126 0 40 HEAB CN(C)CCNC(=O)c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 9421037 REVDGBRSIUGUDE-UHFFFAOYSA-N 404.517 2.389 0 40 HEAB Cn1c(CNC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc2ccccc21 9643250 ZSOAYTQLQWMTPE-AWEZNQCLSA-N 406.442 2.014 0 40 HEAB CCc1ccccc1N(CC(=O)NCCN(C)C)S(=O)(=O)c1ccc(C)cc1 10111539 UQYAGIKFWJBBQN-UHFFFAOYSA-N 403.548 2.431 0 40 HEAB COc1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)N3CCCCC3)CC2=O)c(OC)c1 11834827 RRNMVAXVAFACCZ-HUUCEWRRSA-N 404.463 2.001 0 40 HEAB CCCN1C(=O)N[C@@H](CCC(=O)N[C@@H]2CC3(CCOCC3)Oc3ccccc32)C1=O 12087007 NLKGJVUOICQEOW-DLBZAZTESA-N 415.490 2.286 0 40 HEAB CC[C@H](C)NC(=O)CN1CCC(O)(Cn2c(C3CC3)nc3ccccc3c2=O)CC1 12187020 NBBARUXKIJTUJF-INIZCTEOSA-N 412.534 2.016 0 40 HEAB COCCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2nc3ccccc3s2)cc1 12807875 BSHLBLAYASWWKU-UHFFFAOYSA-N 419.528 2.493 0 40 HEAB O=C(CCc1nc2ccccc2c(=O)[nH]1)NC[C@H](c1cccs1)N1CCOCC1 14229265 OYKBVUVJQUXBMH-QGZVFWFLSA-N 412.515 2.107 0 40 HEAB COc1ccc(N[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N(C)C 18942433 ZKGKVVWVRLKUGM-LBPRGKRZSA-N 421.475 2.113 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)N2CCC(c3ncccc3S(C)(=O)=O)CC2)cc1 19023180 FLMAKMVWHAKSDB-UHFFFAOYSA-N 422.528 2.256 0 40 HEAB O=S(=O)(c1cc2c(cc1Cl)OCCO2)N1CCCN(c2ccccn2)CC1 19402115 NYBPWAKOKUVWSY-UHFFFAOYSA-N 409.895 2.407 0 40 HEAB CC(C)N1CCCc2cc(-c3cncn3CCN[C@H]3CCS(=O)(=O)C3)ccc21 19719576 RMPIELIJKVAAPZ-IBGZPJMESA-N 402.564 2.488 0 40 HEAB COc1ccccc1[C@@H](C)NC(=O)CN(C)S(=O)(=O)c1cc(F)ccc1OC 20015926 FXVMZYSUJRFFKQ-CYBMUJFWSA-N 410.467 2.341 0 40 HEAB Cc1cc(CN2CCN(C(=O)CNC(=O)Cc3cccc4ccccc34)CC2)no1 23844613 BUFJZKJMIOFSDK-UHFFFAOYSA-N 406.486 2.139 0 40 HEAB CCCn1c(CCC(=O)NCCCOCC(C)C)nc2cc(S(N)(=O)=O)ccc21 25343917 WZBIVUGNJQJAMH-UHFFFAOYSA-N 424.567 2.205 0 40 HEAB CC(C)n1ncc2cc(C(=O)O[C@H](C)C(=O)Nc3sccc3C(N)=O)cnc21 32866039 LOGNWFIPAZQLPX-SNVBAGLBSA-N 401.448 2.357 0 40 HEAB O=C(CNS(=O)(=O)c1ccc(Cl)s1)N1CCO[C@@H](c2ccccc2)C1 35594967 YCJUIQLQVXJTIT-CYBMUJFWSA-N 400.909 2.280 0 40 HEAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1cccc(Cl)c1 36398650 XRBQFHMBMCIZOM-UHFFFAOYSA-N 407.923 2.426 0 40 HEAB Cc1nn(C(F)F)c(C)c1S(=O)(=O)NC[C@H](c1ccccc1)N1CCOCC1 36615155 JLRJYANGYKHTFQ-MRXNPFEDSA-N 414.478 2.247 0 40 HEAB Cc1cc(C)n2nc(C(=O)Nc3nc(-c4cccc(-n5cnnn5)c4)cs3)nc2n1 40074393 ZRZXDBBPSYTDBA-UHFFFAOYSA-N 418.446 2.093 0 40 HEAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CN(C)S(=O)(=O)c1ccccc1 40082134 VFSKIJPPXWFAJR-UHFFFAOYSA-N 404.488 2.127 0 40 HEAB Cc1oc(C(=O)Nc2cccc(N3CCNC3=O)c2)cc1S(=O)(=O)N1CCCC1 44574416 OTRUPYRTQJFPIG-UHFFFAOYSA-N 418.475 2.154 0 40 HEAB C[C@@H]1CN(C)CC[C@@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 52198041 NDUVVMIZMQMBOB-IERDGZPVSA-N 419.591 2.032 0 40 HEAB CCn1c(=O)[nH]c2cc(C(=O)NCC(C)(C)N3C[C@@H](C)C[C@@H](C)C3)ccc2c1=O 58218614 ALHFPDLDAJYMNW-GASCZTMLSA-N 400.523 2.196 0 40 HEAB COCc1cc(=O)n(CC(=O)NCCc2ccc(Cl)cc2)c(N2CCCC2)n1 67256960 UYTVUECOKGLXGD-UHFFFAOYSA-N 404.898 2.002 0 40 HEAB Cc1ccc2c(c1)N[C@]1(CCC(=O)N([C@@H](C)C(=O)NCCc3ccco3)CC1)NC2=O 72327954 DDLQILVRPAFJKC-QMHKHESXSA-N 424.501 2.200 0 40 HEAB CCc1ccccc1NC(=O)CN(C)C(=O)[C@@H](C)N1CCN([C@H]2CCSC2)CC1 79025727 OZIIFTIQZAMOMG-MJGOQNOKSA-N 418.607 2.158 0 40 HEAB CCOc1ccc(-n2ncc(C(=O)N[C@@H]3CCCCC[C@@H]3C(=O)OC)c2C)nn1 79072396 GBUCVMIDSFVFEF-GOEBONIOSA-N 401.467 2.221 0 40 HEAB CC(C)N(C)S(=O)(=O)c1ccc(C(=O)N2CCN(CC(F)(F)F)[C@H](C)C2)cc1 95447621 UWSLTBHDDPIBBZ-CQSZACIVSA-N 421.485 2.424 0 40 HEAB COc1ccc(C(=O)OCCCn2ccnc2C)cc1S(=O)(=O)N1CCCC1 95448036 BUWFIVRNHDHKDF-UHFFFAOYSA-N 407.492 2.232 0 40 HEAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(c2nccn(C3CC3)c2=O)CC1 95464244 WZYNOYVEAWFPLZ-KRWDZBQOSA-N 402.882 2.268 0 40 HEAB CS(=O)(=O)CCn1cccc(NC(=O)c2cc(Br)ccc2F)c1=O 95976525 DUEJMZJJTGLTJW-UHFFFAOYSA-N 417.256 2.047 0 40 HEAB Cn1cc(-c2cnc(N3CCCC3)nc2)cc1C(=O)N1CCN(c2ccncc2)CC1 96147578 NEFXOUAMATVVQC-UHFFFAOYSA-N 417.517 2.440 0 40 HEAB COc1ccccc1N1C(=O)C[C@@H](N2CCN(c3ccc(C(C)=O)cc3)CC2)C1=O 136527568 DKKDBDZQMGHBLN-HXUWFJFHSA-N 407.470 2.352 0 40 HEAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 219399442 WFRZPCNPGLZXRK-KUHUBIRLSA-N 404.488 2.408 0 40 HEAB CC[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(c1ccccc1F)S(C)(=O)=O 220595839 UPEQCQSNXRKZMK-HNNXBMFYSA-N 408.451 2.415 0 40 HEAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cc(OC)cc(OC)c1 222620547 ISCBUEPADANXFU-AWEZNQCLSA-N 404.438 2.385 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NCCCN(C)C)cc2)cc1 224426208 DCXHQUCFUXGLBG-UHFFFAOYSA-N 403.548 2.497 0 40 HEAB CSc1ccc(S(=O)(=O)NC[C@H]2COc3ccccc3O2)cc1NC(C)=O 225283229 DBTRZNWTENPNFS-ZDUSSCGKSA-N 408.501 2.485 0 40 HEAB CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)c3oc4cc(C)ccc4c3C)[C@H]2O)CC1 257257387 KPJVRDOIRMUQNW-SFHLNBCPSA-N 413.518 2.226 0 40 HEAB Cc1cccc(Nc2cncc([C@H]3CCCN3C(=O)COCCN3CCCC3=O)n2)n1 257321126 WAERMBPBMOSPGV-GOSISDBHSA-N 424.505 2.226 0 40 HEAB O=C1N(CC2CC2)CCO[C@@]12CN(Cc1ccc3c(c1)OCO3)C[C@@H]2c1cccnc1 306130078 IVVUCJFNOPQVCL-HYBUGGRVSA-N 421.497 2.417 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 408609184 MAIVKQDOCIVLRW-UHFFFAOYSA-N 408.451 2.403 0 40 HEAB O=C(N[C@H]1CC[C@H](NC(=O)c2ccc3cncn3c2)CC1)c1ccc2cncn2c1 550318670 FMWVYPFHGLDHAR-IYARVYRRSA-N 402.458 2.453 0 40 HEAB O=C(NCc1cnc2n1CCCC2)[C@H]1CCCCN1S(=O)(=O)c1ccccc1 551542086 XBWFJMVMTQYCLJ-GOSISDBHSA-N 402.520 2.079 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N(CCCCCC(=O)O)[C@H]2CCS(=O)(=O)C2)c1 575426223 OWRAZBGIUHMWMI-INIZCTEOSA-N 417.549 2.126 0 40 HEAB Cc1nn(C)c(C)c1S(=O)(=O)N1CC[C@H](COc2ccc(C(C)(C)C)nn2)C1 1888876038 CMGSDFFRDXEXTO-HNNXBMFYSA-N 407.540 2.214 0 40 HEAB O=C1CCc2cc(S(=O)(=O)NC[C@@]3(O)CCCc4sccc43)cc3c2N1CC3 1889179504 XIBKLXNKNOXXFY-FQEVSTJZSA-N 418.540 2.086 0 40 HEAB COc1cc([C@@H](NC(N)=O)c2cc3c(cc2OC(C)=O)OCO3)cc(OC)c1OC 1587166 WRPOXLLQGRBSIM-GOSISDBHSA-N 418.402 2.124 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4[nH]3)C2)cc1 2733068 NJBQHONUKSWQFW-UHFFFAOYSA-N 416.528 2.454 0 40 HEAB Cc1[nH]c(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)nc1Cc1ccccc1 3429779 CDADJKLZRNKFNE-UHFFFAOYSA-N 423.498 2.238 0 40 HEAB O=C(NCCCN1CCCC1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1 4791600 GJYNDWKCHSMMQP-UHFFFAOYSA-N 420.513 2.148 0 40 HEAB Cc1ccc(C)c(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)c1 6394109 NOWGTPPHCNACJK-JOCHJYFZSA-N 409.442 2.480 0 40 HEAB CNS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2ccc3c(c2)OCO3)c1 6434999 WNKGQWDZGZJOKS-UHFFFAOYSA-N 411.819 2.017 0 40 HEAB CCCn1nnnc1NC(=S)NC(=O)c1ccc(OCC)c(Br)c1 6462612 OFJGUSWWHPZGHW-UHFFFAOYSA-N 413.301 2.371 0 40 HEAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCSC1=O 6830900 VGJSSNRPHXXIAH-UHFFFAOYSA-N 409.508 2.428 0 40 HEAB COC(=O)c1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc(F)c(F)c1F 6852687 WPLKEQWSVFTAHJ-UHFFFAOYSA-N 409.364 2.400 0 40 HEAB COc1c(Br)cc(/C=C(/C#N)C(=O)NC(N)=O)cc1Br 8106381 JKYKCEJGZOKRJU-UQCOIBPSSA-N 403.030 2.322 0 40 HEAB COc1ccc(CN2C(=O)N[C@@H](CCC(=O)NCc3cccc(OC)c3)C2=O)cc1 9054059 FRDRFPKCNVVJGO-IBGZPJMESA-N 411.458 2.221 0 40 HEAB CS(=O)(=O)N1CCc2cc(C(=O)Cn3cnc4ccc(Cl)cc4c3=O)ccc21 9170029 RMANTMHWSDXUBF-UHFFFAOYSA-N 417.874 2.255 0 40 HEAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NC[C@@H]2CCCO2)cc1 9576472 VNPTWCQQYAZRAP-FPOVZHCZSA-N 414.527 2.406 0 40 HEAB CCCCNC(=O)CSC(Nc1cccc(C)c1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974013 KRMSECHZNLEBEP-UHFFFAOYSA-N 418.519 2.318 0 40 HEAB CCOc1ccccc1-c1nc(CC(=O)N2CCC(NS(C)(=O)=O)CC2)cs1 10668043 LUBWTMGUVYZGRS-UHFFFAOYSA-N 423.560 2.292 0 40 HEAB O=C(c1cc(F)cc(F)c1)N1CCC(Cn2nnn(-c3cccs3)c2=O)CC1 12186245 YXENSPYXVZJJHI-UHFFFAOYSA-N 405.430 2.321 0 40 HEAB COCCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)COC 12322930 MHTOVGXLUOTMHD-UHFFFAOYSA-N 410.492 2.178 0 40 HEAB O=C(NCc1cn2ccccc2n1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12547607 IDLKEZNBKUIOJQ-UHFFFAOYSA-N 416.478 2.191 0 40 HEAB O=c1c2ccccc2cnn1CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12932011 DKDICVWKMVBVDP-UHFFFAOYSA-N 418.906 2.014 0 40 HEAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NC[C@H](c1cccs1)N1CCCC1 12938159 DOLJJAJHUNBOIQ-QGZVFWFLSA-N 412.515 2.095 0 40 HEAB O=S(=O)(c1ccc(-c2nnc(S)n2-c2ccccc2)cc1)N1CCOCC1 13534620 JPRGWJKMHFCKTO-UHFFFAOYSA-N 402.501 2.244 0 40 HEAB Cc1ccc(Cl)cc1N(CC(=O)NCCCN1CCCCC1)S(C)(=O)=O 13671175 MMTCJBGJQAKRMZ-UHFFFAOYSA-N 401.960 2.407 0 40 HEAB COc1cc2cc(C(=O)NCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2cc1OC 13693485 LFHYXFSRWARQAX-UHFFFAOYSA-N 411.414 2.325 0 40 HEAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](C)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 16024869 NTYZDXDWZHLFJP-RSOWOLOUSA-N 403.482 2.286 0 40 HEAB CCn1cc(CN2CCN(C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)CC2)cn1 19524960 PAEYHMMHIDGXEK-UHFFFAOYSA-N 424.954 2.065 0 40 HEAB CNC(=O)c1sc2ncccc2c1[C@@H]1CN(CC(=O)NC2CCCCC2)CCO1 19702724 PBKPSMLIEBEDRQ-INIZCTEOSA-N 416.547 2.478 0 40 HEAB COc1cc2cc(C(=O)N3CC[C@@H](c4ncc(C(N)=O)c(C)n4)C3)n(C)c2cc1OC 19757445 YKODQQIULHTLQK-CYBMUJFWSA-N 423.473 2.023 0 40 HEAB O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1CCc1ccccc1 20566380 JSQZOXIEVZJZGM-MTXNFPGFSA-N 419.456 2.295 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)NCCNC(=O)CC3CCCCC3)CC2=O)c1 20746172 KCVOILBEJSGXLO-KRWDZBQOSA-N 401.507 2.251 0 40 HEAB COC(=O)[C@@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1cc(OC)ccc1OC)C(C)C 20763647 OURKBYWXMCAJLX-PKOBYXMFSA-N 416.478 2.282 0 40 HEAB biogenic Cc1ccc(NC(=O)CN2CCN([C@@H](C)C(=O)NCc3ccc(F)cc3)CC2)cc1 22915795 GOGGEBRKRDWKOA-SFHVURJKSA-N 412.509 2.395 0 40 HEAB Cc1cc2ncn(CN3CCN(Cc4cc(=O)n5ccccc5n4)CC3)c2cc1C 22924055 DHKJUOQMRGTUBO-UHFFFAOYSA-N 402.502 2.436 0 40 HEAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(C/C=C/c3ccccc3)CC1)C2=O 23652510 SXQXXGHZMXWGGX-PPLREFBKSA-N 424.545 2.345 0 40 HEAB CC(C)OCCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 24609642 XBLRNFGUKYGJMR-UHFFFAOYSA-N 400.516 2.299 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(S(C)(=O)=O)ccc2C)cc1C 24841973 UCUGMHWEQZMLOB-UHFFFAOYSA-N 424.544 2.275 0 40 HEAB CC[C@@H](CO)NC(=O)c1ccc(OC)c(S(=O)(=O)N(C)Cc2ccccc2)c1 32719919 XUJZGFKTRBVVNY-KRWDZBQOSA-N 406.504 2.017 0 40 HEAB C[C@H](C(=O)Nc1ccc(OC(F)F)cc1)N1CCC(C(=O)N2CCOCC2)CC1 32738486 TYCFOBUPEJXVAG-CQSZACIVSA-N 411.449 2.186 0 40 HEAB C[C@@H]1NC(C(=O)Nc2cccc(NC(=O)NC3CC3)c2)=NN(c2ccccc2)C1=O 32939785 GCEIPFZNYPSYPT-ZDUSSCGKSA-N 406.446 2.247 0 40 HEAB Cc1occc1C(=O)Nc1cc(NC(=O)NCCCNS(C)(=O)=O)ccc1F 40105588 DYGNPJGDHLRSNX-UHFFFAOYSA-N 412.443 2.040 0 40 HEAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1 44253085 LMZGAVXQRGAFIW-UHFFFAOYSA-N 400.456 2.313 0 40 HEAB Cc1ccccc1OC[C@@H](C)NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2ccccc2O1 44852709 VVBVCYQHJDVKHO-UZLBHIALSA-N 418.515 2.496 0 40 HEAB CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2 58031645 ZPYLRGHQCDWSFN-NSHDSACASA-N 417.512 2.230 0 40 HEAB Cc1oc(C(=O)Nc2cccc(-c3nncn3C)c2)cc1S(=O)(=O)N1CCCC1 58424738 BPAPYAQURBRFFT-UHFFFAOYSA-N 415.475 2.420 0 40 HEAB O=C(Nc1nc(C(=O)NCCn2nc(-c3ccco3)ccc2=O)co1)c1ccccc1 62023018 IQFWDTCUMDWKEP-UHFFFAOYSA-N 419.397 2.174 0 40 HEAB COc1ccccc1CN1CCc2nc([C@H]3CCN(C(=O)[C@@H]4C[C@H]4C)C3)[nH]c(=O)c2C1 72399140 UBJARVAUGANOPS-BPQIPLTHSA-N 422.529 2.309 0 40 HEAB COc1cc(C)c(NC(=O)[C@@H]2Cc3ccccc3CN2S(C)(=O)=O)cc1OC 89570513 MNBKXQDIAOHUGS-KRWDZBQOSA-N 404.488 2.337 0 40 HEAB COc1ccc(CNc2cnn(CC(=O)N3C[C@H](C)O[C@H](C)C3)c2)c(OC)c1OC 89930253 OKCACOXBTCPUNZ-GASCZTMLSA-N 418.494 2.157 0 40 HEAB COc1ccc(C(=O)N(C)CCCn2ccnc2)nc1I 95445823 AADZUZYSLLZPQD-UHFFFAOYSA-N 400.220 2.054 0 40 HEAB Cc1cc(C(=O)N2CCC[C@H](S(=O)(=O)NC3CCCC3)C2)c2c(C)noc2n1 96005356 MJISYXYCDZSEMX-HNNXBMFYSA-N 406.508 2.306 0 40 HEAB O=C(NCCn1nc(-c2cccs2)n(C2CC2)c1=O)c1cnn(-c2ccccc2)n1 96096607 NYUOAQVOSJBLGH-UHFFFAOYSA-N 421.486 2.119 0 40 HEAB CC(C)C[C@H](NC(=O)Cn1nc(-c2ccco2)ccc1=O)c1nnc2ccccn12 96117846 QUBBEYLHIASOGY-INIZCTEOSA-N 406.446 2.450 0 40 HEAB CN(C)C(=O)[C@H]1Cn2ccnc2C2(CCN(C(=O)Nc3ccc(F)cc3)CC2)O1 96263133 NEYHWQSXBQDPKT-MRXNPFEDSA-N 401.442 2.032 0 40 HEAB CN1CCN(C(=O)c2ccc3nnc([C@H]4CCN(Cc5ccccc5)C4)n3c2)CC1 96267515 MYQXGJCJMAXCNO-IBGZPJMESA-N 404.518 2.106 0 40 HEAB NC1=NC(=O)[C@H]([C@@]2(O)C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)S1 101505169 XDCMJIAGAMCDCL-RDTXWAMCSA-N 405.838 2.170 0 40 HEAB CC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3cccc(F)c3)c(=O)n12 195559232 ITXLBQUSDSNACF-WNIXGSPOSA-N 408.454 2.414 0 40 HEAB COc1ccc(N([C@@H](C)C(=O)NCc2ccc(C)cc2)S(C)(=O)=O)cc1OC 220229930 UPFQQVKAINCCOA-HNNXBMFYSA-N 406.504 2.483 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1ccccc1OC 222895876 WQIGKOWQCZQSDR-UHFFFAOYSA-N 406.504 2.203 0 40 HEAB CCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 223053108 FHRYTUJCKLTZQO-HSZRJFAPSA-N 423.557 2.485 0 40 HEAB COCc1cccc(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)c1 223655787 XPGCJJMOZAJLQF-UHFFFAOYSA-N 408.476 2.255 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)NCC1CCN([C@H]2CCSC2)CC1 225573777 QGZDSOQEXVWPIX-ZDUSSCGKSA-N 404.579 2.031 0 40 HEAB Cn1ccc2cc([C@H](O)CNC(=O)CCc3ccc(S(C)(=O)=O)cc3)ccc21 252494433 NVLRJTBQZGGBFZ-HXUWFJFHSA-N 400.500 2.364 0 40 HEAB COc1ccc2c(c1)OC[C@H]([C@]1(O)C(=O)Nc3ccc(Br)cc31)C2=O 408566358 NRPLVVIYPDCVLW-UGSOOPFHSA-N 404.216 2.489 0 40 HEAB COC[C@@H](C)NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 408624558 SVCORIANMKOSTL-CQSZACIVSA-N 422.503 2.294 0 40 HEAB COc1ccccc1OCCOc1ccc([C@H]2CC(=O)N=C3N=CNN32)cc1OC 409377629 IUJDQZAHRAXJRL-OAHLLOKOSA-N 410.430 2.338 0 40 HEAB COc1cccc(CC(=O)N2CCN(C(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1 502421175 WJTXCKQAXXGXFP-UHFFFAOYSA-N 407.470 2.107 0 40 HEAB CN1CCC(N2CC[C@H]3CC(=O)N(C)C[C@H](O)C(C)(C)COCCC[C@H]3C2)CC1 1534613873 ZOUMFEFARAYBIV-ZJOUEHCJSA-N 409.615 2.065 0 40 HEAB COc1ccccc1-c1ccc(N2CC(N(C)c3nc(C)nc4c3cnn4C)C2)nn1 1888921964 AUTSFMDDXHSKPO-UHFFFAOYSA-N 416.489 2.462 0 40 HEAB COc1cccc(C(=O)N2C[C@@H]3CN(c4cc(-n5nc(C)cc5C)ncn4)C[C@@H]3C2)c1 2086893993 CJGZKKDTMZECFE-KDURUIRLSA-N 418.501 2.496 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 1378840 MGDBMZNVNMSZMN-INIZCTEOSA-N 406.435 2.024 0 40 HEAB NC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc2c1CCCC2 3293146 ZTCKFYRNIQAMTG-UHFFFAOYSA-N 412.471 2.257 0 40 HEAB Cc1ccc(-n2nnnc2SCC(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)cc1 3298216 HCQNXDQJOBIKJE-QGZVFWFLSA-N 409.471 2.101 0 40 HEAB CCc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCCOC)cc2c1 4133442 DTNKZBXBOBGHQS-UHFFFAOYSA-N 404.580 2.365 0 40 HEAB Cc1ccc(-n2nnnc2CNC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1C 4376022 QHMKSTQFBVBKQY-HNNXBMFYSA-N 408.437 2.088 0 40 HEAB CCOc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)cc1 4483376 BNZBTXCECMTAIU-MSOLQXFVSA-N 411.393 2.156 0 40 HEAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NC[C@@H]1COc2ccccc2O1 7019627 PQGCXOWPHUGATN-LLVKDONJSA-N 402.756 2.477 0 40 HEAB Cc1ccc(NC(=O)CCNC(=O)Nc2ccccc2)cc1S(=O)(=O)N(C)C 8392980 WRPKPTIZZUKLGJ-UHFFFAOYSA-N 404.492 2.396 0 40 HEAB COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(O)cc(C)n(C[C@H]2CCCO2)c1=O 9304596 ZTDOZWHXRJQAKC-KZULUSFZSA-N 401.415 2.318 0 40 HEAB COCCN1C(=O)[C@H]2[C@@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@@H]3[C@@H]2C1=O 9422313 CSEZIKXGSARMAM-LULLPPNCSA-N 408.479 2.463 0 40 HEAB CC[C@@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)NC)c1 10008813 BMHPWOACYAGAAJ-CYBMUJFWSA-N 419.503 2.384 0 40 HEAB CC(C)n1c(=O)n(CC(=O)c2ccccc2)c2c(C(N)=O)nc(-c3ccco3)nc21 12220584 WTZUHWYQHZPYNI-UHFFFAOYSA-N 405.414 2.416 0 40 HEAB Cc1cccc2c(=O)n(CC(=O)NCCc3cc(Cl)c4c(c3)OCCO4)cnc12 12792370 HMYCTGBYMSBXMF-UHFFFAOYSA-N 413.861 2.488 0 40 HEAB CCC1CCC2(CC1)NC(=O)N(C[C@H](O)COc1ccc(C(=O)OC)cc1)C2=O 12871421 BUHDZUBYQAOQJY-PKAMJGAUSA-N 404.463 2.104 0 40 HEAB COc1ccc(CCNC(=O)COc2ccc3nc4n(c(=O)c3c2)CCC4)cc1OC 12900419 CEGMVHKLHKRLHC-UHFFFAOYSA-N 423.469 2.098 0 40 HEAB biogenic C[C@H](NS(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1)c1ccccc1 13728555 NVMRJTUQPRWTMS-AWEZNQCLSA-N 422.528 2.429 0 40 HEAB CC1(C)C(=O)N=C(S)N2C(=O)C[C@@H](C(=O)Nc3ccccc3C(F)(F)F)N21 14607373 BXUSJUSRWVVWBN-JTQLQIEISA-N 400.382 2.066 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)c1 15026957 FSZXSPMWNXILAB-IBGZPJMESA-N 404.488 2.493 0 40 HEAB CCc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccc(OC)cc4)ncn3n2)cc1 15772664 SGVATQIWXUJCAB-UHFFFAOYSA-N 417.469 2.445 0 40 HEAB CCCC(=O)N1CCC[C@H](N2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)C1 19699394 RPVNQTLOXDWJGS-IBGZPJMESA-N 412.534 2.364 0 40 HEAB CCn1c(C)nc2cc(NC(=O)Cn3cccc(C(=O)NCC4CC4)c3=O)ccc21 19750440 NXFZQJIHFDWKQX-UHFFFAOYSA-N 407.474 2.305 0 40 HEAB CCOC(=O)c1ccc(-n2nnnc2[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1 20130892 XAQHLJTWHBIKNY-LJQANCHMSA-N 411.437 2.400 0 40 HEAB CCOC(=O)[C@@H]1CCCN(Cc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)C1 22358732 PZXFJQYLNDMXEU-OAHLLOKOSA-N 422.551 2.082 0 40 HEAB CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(C)c(S(N)(=O)=O)c1 26902657 ROWODUGVWFMOTN-SCLBCKFNSA-N 403.504 2.426 0 40 HEAB CC[C@@H](OC(=O)c1ccc(N2CCCS2(=O)=O)cc1)C(=O)Nc1cc(C)on1 32837684 OUHPXZHTVGPGKH-OAHLLOKOSA-N 407.448 2.097 0 40 HEAB COc1cc(C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)ccc1OCC(=O)N1CCOCC1 33028596 WUSPYDMGPHPJMD-SOLBZPMBSA-N 404.507 2.487 0 40 HEAB COC(=O)C1=C(C)[C@](C(C)=O)(C(=O)OC)N(C)C(C)=C1c1ccc(OC)cc1OC 33690996 DNXUOSYYVIFMCX-QFIPXVFZSA-N 417.458 2.371 0 40 HEAB O=C1CCCN1c1ccc(S(=O)(=O)NC2(CN3CCOCC3)CCCCC2)cc1 36741449 LDFWGLODZLLQFT-UHFFFAOYSA-N 421.563 2.127 0 40 HEAB O=S1(=O)C[C@H](NCc2ccccc2F)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1 55408399 UQOLIUWSHBWKNW-IRXDYDNUSA-N 417.911 2.208 0 40 HEAB CC[C@@]1(C)NC(=O)N(NC(=O)CN(c2ccccc2)C2Cc3ccccc3C2)C1=O 72309008 BLBHBTCJXJHSRX-HSZRJFAPSA-N 406.486 2.412 0 40 HEAB O=C(NCCN1CCC(c2cccs2)CC1)C(=O)NCc1ccc2c(c1)OCO2 77104303 CTADDBMWFNKDGQ-UHFFFAOYSA-N 415.515 2.089 0 40 HEAB O=C(Nc1nc2c(s1)CN(C(=O)c1cnn(-c3ccccc3)n1)CC2)[C@@H]1CCCO1 77191990 ZXEFOUBTNMOIHF-INIZCTEOSA-N 424.486 2.040 0 40 HEAB COc1ccccc1C[C@H](CNC(=O)[C@H]1CCCN1C(=O)c1cccs1)C(=O)O 95464094 ONJZOCPWDUXEDY-HZPDHXFCSA-N 416.499 2.421 0 40 HEAB O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC(N[C@H]2CCS(=O)(=O)C2)CC1 95971977 XFBPMFNMJDXQEM-AWEZNQCLSA-N 421.441 2.358 0 40 HEAB C[C@H](NCC(C)(C)N1CCOCC1)[C@@H]1CN(C(=O)OCc2ccccc2)CCO1 96013548 YBXGYLJQLDPEAN-ICSRJNTNSA-N 405.539 2.113 0 40 HEAB COc1ccc(CCNC(=O)[C@@H]2[C@H]3C(=O)Nc4ccccc4C(=O)[C@]23C)cc1OC 100217030 FFNHCSQPBFLPOC-SFYKDHMMSA-N 408.454 2.450 0 40 HEAB O=C(COC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(Cl)cc1F 102061140 ZPVLBJDDIDRICA-BETUJISGSA-N 408.813 2.302 0 40 HEAB COc1cccc(N(CC(=O)NCCOc2cc(C)cc(C)c2)S(C)(=O)=O)c1 224063517 DKUNKOFVRIQZNQ-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1cc(OC)cc(OC)c1 225433363 ZEGDZVZZUOLDEP-CQSZACIVSA-N 404.438 2.385 0 40 HEAB Cc1noc(-c2cn(CCNC(=O)/C=C/c3ccc(Br)cc3)nn2)n1 225584057 OUEFFZRETFWTMX-QPJJXVBHSA-N 403.240 2.229 0 40 HEAB O=C(C1CCC1)N1C[C@@H]2Oc3ncccc3S(=O)(=O)N(Cc3ccccc3)[C@H]2C1 306130021 IUCSZQIFHIYJED-ROUUACIJSA-N 413.499 2.044 0 40 HEAB Cc1ccc(S(=O)(=O)N(CCCCCC(=O)O)[C@H]2CCS(=O)(=O)C2)cc1C 575423455 QPAOXNOVGSPEQV-INIZCTEOSA-N 417.549 2.126 0 40 HEAB NC(=O)C[C@]1(COc2ccc(Cl)cc2)CN(C(=O)Cc2ccccc2)CCO1 585284763 IMGDDCVMRWNYLX-OAQYLSRUSA-N 402.878 2.435 0 40 HEAB NC(=O)C1CCN(c2nnc(C3CCCC3)n2CCC(=O)N2CCCCC2)CC1 1556002809 GTYRWSROOIDSIB-UHFFFAOYSA-N 402.543 2.040 0 40 HEAB CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(COCCO)cc2)nc1 1624081918 JKWPGNNNDBGGMR-UHFFFAOYSA-N 422.507 2.311 0 40 HEAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@H]1c1ccccc1 2250117 BQWKASAQCMJDQZ-GOSISDBHSA-N 403.438 2.468 0 40 HEAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1N 2656305 NJXKVLOWTWCJJB-UHFFFAOYSA-N 413.459 2.185 0 40 HEAB COc1cc([C@H]2[C@H](C(=O)OC(C)C)C(=O)C[C@](C)(O)[C@H]2C(=O)OC(C)C)ccc1O 4112412 FWDVEWRYQLATFP-JYLXEMOASA-N 422.474 2.344 0 40 HEAB O=c1[nH]c2cc3c(cc2cc1CN(CCO)C(=S)NC1CCCCC1)OCCO3 4160505 IVXKKWPKZOXRAG-UHFFFAOYSA-N 417.531 2.301 0 40 HEAB O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccccn2)C1)c1ccco1 4259028 GTHHILBNRGCRAN-LSDHHAIUSA-N 404.426 2.348 0 40 HEAB biogenic,in-vitro COc1cc([C@@H]2c3cc4c(cc3[C@@H]3OC(=O)[C@H]2[C@H]3CO)OCO4)cc(OC)c1OC 5353098 IXIUIXFHMVRZSY-YFMMTPMMSA-N 414.410 2.409 0 40 HEAB COP(=O)(CC(=O)[C@H]1OC(C)(C)O[C@H]1[C@H](O)COCc1ccccc1)OC 5742075 ZCJBSRLDSKBYPZ-HYVNUMGLSA-N 402.380 2.139 0 40 HEAB Cc1c(CC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(=O)oc2cc(O)ccc12 6623947 HUOQWTCIUGCGIA-CABCVRRESA-N 406.438 2.157 0 40 HEAB biogenic COc1ccc(C(C)(C)C)cc1NC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 7348881 RRJYROACVMOBJJ-CQSZACIVSA-N 421.519 2.097 0 40 HEAB Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c(F)c1 7493839 ILTYRZXRHUBUGY-UHFFFAOYSA-N 414.481 2.480 0 40 HEAB COc1ccc([C@H](CNC(=O)Cc2n[nH]c(=O)c3ccccc23)N2CCCC2)cc1 8231038 IJAJVQPHWPSIBU-NRFANRHFSA-N 406.486 2.428 0 40 HEAB CC[C@@H](C)Nc1nnc(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)s1 9058165 QJRJUCGOVRDCTQ-SNVBAGLBSA-N 412.541 2.127 0 40 HEAB CC1CCC(N(C)C(=O)COC(=O)c2sccc2S(=O)(=O)NC2CC2)CC1 10566715 XDPJSUPPABXNFE-UHFFFAOYSA-N 414.549 2.383 0 40 HEAB C[C@H]1CCCN(C(=O)COC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)C1 11053394 KTIQTIDHYXXPFC-INIZCTEOSA-N 418.515 2.310 0 40 HEAB CCN(CC)c1ccc(C(=O)O[C@H](C)C(=O)N(CC)[C@H]2CCS(=O)(=O)C2)cc1 12553935 JETGFDWDESOKFR-QAPCUYQASA-N 410.536 2.114 0 40 HEAB COc1cccc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c1OC 12761367 NSWNSQOARVAYHZ-UHFFFAOYSA-N 410.517 2.348 0 40 HEAB COc1ccccc1CN(C)C(=O)[C@@H]1CCCN1S(=O)(=O)c1c(C)noc1C 12919032 MVDGXDSWHQQYGD-INIZCTEOSA-N 407.492 2.112 0 40 HEAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccnc2)c2c(n(C)c(=O)n(C)c2=O)N1 13479238 HDKTUSOSDNCLTA-GOSISDBHSA-N 418.453 2.054 0 40 HEAB COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)Nc3nccs3)C2=O)cc1OC 13691457 GFKWXQSODHZQTJ-ZDUSSCGKSA-N 418.475 2.042 0 40 HEAB Cc1cc(C(C)(C)C)ccc1OC[C@@H](O)CN1CCN(C(=O)[C@@H]2CCCO2)CC1 14242241 MCEMAWAGZIJWCD-FPOVZHCZSA-N 404.551 2.355 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2ccc(N(C)C)cc2)NC(=O)N[C@H]1c1ccco1 18220776 YWYNIRIYHJDGJN-SFHVURJKSA-N 413.430 2.374 0 40 HEAB NC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)[C@@H]2CCCO2)CCO1 19344592 JJGQGXOWYJGLLK-UWJYYQICSA-N 400.500 2.220 0 40 HEAB Cc1nonc1C(=O)N1CCO[C@@H](c2nc(N(C)C)ncc2-c2cccc(F)c2)C1 19692837 RLVHSPYXKXOZPT-MRXNPFEDSA-N 412.425 2.254 0 40 HEAB O=C(NCc1ccncc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007701 SUITYASIDLYDOY-HXUWFJFHSA-N 413.474 2.427 0 40 HEAB COc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1F 20907587 GYEPGAYTRYXULD-CSKARUKUSA-N 404.463 2.381 0 40 HEAB COc1ccc(Oc2cc(NCC(=O)N[C@@H]3CCS(=O)(=O)C3)ccc2OC)cc1 25053058 UUEOXGRYPQBHHK-OAHLLOKOSA-N 420.487 2.211 0 40 HEAB O=C(C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1)N1CCOCC1 26109099 CQWVATYDDYISAP-UHFFFAOYSA-N 421.346 2.394 0 40 HEAB Cc1noc([C@@H](C)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)n1 27879851 YYEMLRMVDBEKMM-GFCCVEGCSA-N 414.535 2.434 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1 32753073 LPVYNGPCGTXGIQ-OAQYLSRUSA-N 416.485 2.226 0 40 HEAB Cc1cc(NC(=O)CN2C(=O)C(=O)N(Cc3cccs3)C2=O)n(-c2ccccc2)n1 32810138 TXZRVCBHHQEVRT-UHFFFAOYSA-N 423.454 2.172 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)NCc1cccc(Cl)c1 35361646 YDRBKDTXENVIBV-UHFFFAOYSA-N 413.952 2.024 0 40 HEAB O=C(c1ccccc1)[C@@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2CCCN12 35378063 AAKGTZXZVGGWGH-DBOLQNLKSA-N 418.449 2.293 0 40 HEAB COc1cccc(NC(=O)Cn2cnc3c(c2=O)CN(Cc2ccccc2)CC3)c1 49400702 VVUAGORCDLLXIN-UHFFFAOYSA-N 404.470 2.449 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCN(c3ccccc3)CC2)c1 57363885 WMDMXLXBHLFTQM-UHFFFAOYSA-N 411.458 2.021 0 40 HEAB Cc1ccc(NC(=O)Cn2c(=O)n(C)c(=O)c3ccccc32)c(Br)c1 57525723 DQBUQVGCBDIBRB-UHFFFAOYSA-N 402.248 2.410 0 40 HEAB Cc1nc2cc(O)nn2c(C)c1CCC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 58113141 SZTGNWWAWIBEAC-GFCCVEGCSA-N 416.503 2.265 0 40 HEAB CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)NCC(C)(C)O 72304489 LJGPBSNHPOJSCN-CYBMUJFWSA-N 403.342 2.188 0 40 HEAB CC(C)c1cc(C(=O)N2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)n(C)n1 72338905 WNUDNGKKELQJQE-IBGZPJMESA-N 417.535 2.126 0 40 HEAB COc1cccc(CNC(=O)Nc2cc(C3CC3)nn2[C@@H]2CCS(=O)(=O)C2)c1 79015053 NPYZVPQDJGKEAK-OAHLLOKOSA-N 404.492 2.450 0 40 HEAB Cc1noc(CN2CCN(C(=O)[C@@H]3CCCC[C@@]3(C)NC(=O)OC(C)(C)C)CC2)n1 95451703 LSFZJJLPTASZOL-HRAATJIYSA-N 421.542 2.496 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)N2CCOC[C@@H]2c2c(C)n[nH]c2C)c(Cl)c1 95451732 YNXOKEKCJWCCKW-CQSZACIVSA-N 413.883 2.229 0 40 HEAB COc1ccc(OC)c([C@@H](C)NC(=O)CN[C@@H](c2nnc3n2CCC3)C(C)C)c1 95941301 ZFOUMNKUMDRYPM-JLTOFOAXSA-N 401.511 2.406 0 40 HEAB Cn1cc(N2CCC[C@H](N3CCN(CCc4ccc(F)c(F)c4)CC3)C2=O)cn1 95999645 DROJAHWRDYJITQ-FQEVSTJZSA-N 403.477 2.054 0 40 HEAB C[C@@H]1CC(C)(C)C[C@@](CO)(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)C1 97138422 IPIFHXCDSUNYAH-QRWLVFNGSA-N 411.568 2.117 0 40 HEAB CC(C)OCCN1CCN(C(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cncn2)(C4)C3)CC1 100773616 VLRCXHFGGIPCOQ-CDNGDFIJSA-N 401.555 2.143 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@@H](C)N(c2ccc(CC)cc2)S(C)(=O)=O)CC1 220273726 JRTJAQSKYWBTSI-OAHLLOKOSA-N 410.536 2.205 0 40 HEAB COC(=O)C1CCN(C(=O)[C@@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)CC1 220369964 ABHNZKNLUMUOKF-CYBMUJFWSA-N 416.927 2.215 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCCN1CCc2ccccc2C1)Cc1ccccc1 222816037 NEUCUWJNUUVVDA-UHFFFAOYSA-N 415.559 2.013 0 40 HEAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3C)no2)cc1NC(C)=O 223602339 YYFXJSQBVFSLIH-UHFFFAOYSA-N 416.459 2.491 0 40 HEAB COc1ccc(S(=O)(=O)N(C)Cc2ccc(F)cc2)cc1C(=O)N1CCOCC1 223874870 PGJQGUNMBUHAQK-UHFFFAOYSA-N 422.478 2.127 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)NC[C@]1(O)CCCc2cc(OC)ccc21 225712474 XDWWAHKQUOFTFI-GOSISDBHSA-N 411.501 2.046 0 40 HEAB Cc1cc(I)cc(C)c1NC(=O)CSc1nnc(C)n1N 409008411 YBTMTPAKNVNUDR-UHFFFAOYSA-N 417.276 2.253 0 40 HEAB Cc1c(C(F)(F)F)nn(C)c1NC(=O)NCc1ccc2c(c1)CCS2(=O)=O 558406099 YXIYACYQGSNOJZ-UHFFFAOYSA-N 402.398 2.399 0 40 HEAB COc1ccc(C(=O)[C@H](NCCNc2ncccn2)c2oc(C)cc(=O)c2O)cc1 1547139139 HWRMNSDETORALO-KRWDZBQOSA-N 410.430 2.078 0 40 HEAB biogenic Cc1cc(OC[C@]2(O)CCCN(C(=O)CN3CCOCC3)CC2)cc(C)c1Cl 2037912698 VKDPPRACDHZCQG-NRFANRHFSA-N 410.942 2.411 0 40 HEAB O=C(O[C@H]1CCOC1=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 3306334 VKYYSVOWCZHQKJ-SFHVURJKSA-N 401.440 2.300 0 40 HEAB COc1ccc(CCNC(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3)C2=O)cc1 3362311 DNMSAKMMJMJUQM-OAQYLSRUSA-N 415.877 2.475 0 40 HEAB CCn1c(CN2CCCCCC2=O)nnc1SCn1nnc2ccccc2c1=O 5538639 SQMBHHOUHLXEFW-UHFFFAOYSA-N 413.507 2.055 0 40 HEAB CCN(C(=O)COC(=O)Cc1coc2cc(C)c(C)cc12)[C@H]1CCS(=O)(=O)C1 5628103 ZQBPXUWOFJAMDZ-INIZCTEOSA-N 407.488 2.171 0 40 HEAB O=C(OCCOc1ccccc1F)c1cccc(S(=O)(=O)N2CCOCC2)c1 6461411 LDXDNRJISCUTDC-UHFFFAOYSA-N 409.435 2.082 0 40 HEAB O=C(/C=C/c1ccc(-n2ccnc2)cc1)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 6657945 QXEQHJWKFGPUGT-SMYWTMEASA-N 415.515 2.080 0 40 HEAB Cc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)NC45CC6CC(CC(C6)C4)C5)[C@H]3C2=O)cc1 6788411 SQICYISCEOMYRG-ZSEMMOBPSA-N 421.501 2.373 0 40 HEAB C[C@@H](C(=O)N1c2ccccc2C[C@H]1C)n1cc(S(=O)(=O)N2CCCC2)ccc1=O 8345207 IVYZVQWHHLVACM-CVEARBPZSA-N 415.515 2.172 0 40 HEAB O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)NCc1ccc2c(c1)OCO2 9683349 ALESFGZLOVXAST-UHFFFAOYSA-N 408.501 2.120 0 40 HEAB CCNc1nc(S[C@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2ccccc12 10421532 CCSHYIXGNWSJBU-CHWSQXEVSA-N 408.549 2.188 0 40 HEAB CCNc1nc(S[C@@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2ccccc12 10421533 CCSHYIXGNWSJBU-STQMWFEESA-N 408.549 2.188 0 40 HEAB C[C@@H](OC(=O)CCn1cnc2c(cnn2C)c1=O)C(=O)C12CC3CC(CC(C3)C1)C2 10654899 AWRKITAHAHMLGE-ZHHULCEESA-N 412.490 2.237 0 40 HEAB CC(=O)N1CCC(NC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)CC1 10736263 DOCCJYXCMXAEFO-UHFFFAOYSA-N 419.478 2.367 0 40 HEAB COC(=O)c1ccc2c(=O)n(CC(=O)Nc3ccccc3OC(F)F)cnc2c1 10822049 HDGXGYBPICGSAM-UHFFFAOYSA-N 403.341 2.423 0 40 HEAB C[C@@H]1CN(C(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)CCO1 10901152 URWDXNFMBOWQAN-CQSZACIVSA-N 410.517 2.199 0 40 HEAB COc1ccc(NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]23)c(OC)c1 11851688 ISAPGELEXPYRBC-CWIFOLKKSA-N 409.435 2.039 0 40 HEAB CCc1c(C)sc2ncn(C3CCN(C(=O)CN4CCCC4=O)CC3)c(=O)c12 12145464 SHGRBFQNUONVBY-UHFFFAOYSA-N 402.520 2.115 0 40 HEAB CC(C)N(CC(N)=O)CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 12850653 XZWUZYWXRWCCHW-UHFFFAOYSA-N 403.504 2.248 0 40 HEAB COc1cc(C(C)=O)ccc1OCC(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1 12999346 HMLJQFDACCUKHJ-UHFFFAOYSA-N 401.444 2.233 0 40 HEAB CCOC(=O)c1c(NC(=O)Cn2c(=O)ccn(CC)c2=O)sc2c1CC[C@H](C)C2 13009721 ONRAFSJAHJYCCE-LBPRGKRZSA-N 419.503 2.032 0 40 HEAB C[C@H]1C[C@@H](C)CN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(Cl)cc2)C1 13371965 QZBKNTHTNCVKMK-RMHZUWNSSA-N 405.969 2.257 0 40 HEAB O=C(O)CCCC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 13737262 MUPLJVRIGJQOIH-UHFFFAOYSA-N 409.291 2.081 0 40 HEAB CNc1nc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc2ccccc12 14199372 KKRRHJLQROBRJH-UHFFFAOYSA-N 411.487 2.341 0 40 HEAB Cc1ccc(C2(CN3CCC(NC(=O)C[C@H]4CCS(=O)(=O)C4)CC3)CC2)cc1 19208348 KIHGZTKSMNLELR-GOSISDBHSA-N 404.576 2.432 0 40 HEAB CCN(CC)c1ncc2c(=O)[nH]c(C3CCN(C(=O)c4ocnc4C)CC3)cc2n1 19526533 IDLAPDDNACHMBO-UHFFFAOYSA-N 410.478 2.481 0 40 HEAB COc1ccc(CCn2nnnc2[C@@H](c2ccccc2)N2CCN(C)CC2)cc1OC 19589914 ASIJYKBJSRSCNX-JOCHJYFZSA-N 422.533 2.270 0 40 HEAB Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCN(C)CC4)c12)OC(C)(C)CC3 20624167 FNFKSHQHJRGFAQ-UHFFFAOYSA-N 400.475 2.358 0 40 HEAB O=C(c1ccccn1)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)CC1 20731715 HVMLONDTSZUCDH-OAHLLOKOSA-N 412.877 2.073 0 40 HEAB CCN1CCc2nc(NC(=O)CNC(=O)c3ccc(Br)o3)sc2C1 21295873 CBRKTJBWPLJKDW-UHFFFAOYSA-N 413.297 2.245 0 40 HEAB CCn1c(C)cc(O)c([C@@H](c2ccc(SC)cc2)N2CCN(CCO)CC2)c1=O 22697269 KYTLAVDPTNLVTJ-OAQYLSRUSA-N 417.575 2.303 0 40 HEAB CN1CCN([C@@H](CNC(=O)C(=O)Nc2ccc(F)cc2)c2ccc(F)cc2)CC1 22796055 DLKMJDFIELHLJT-IBGZPJMESA-N 402.445 2.008 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCOCC2)c1 22851208 JEBKHRQZNTYHCF-SFHVURJKSA-N 418.515 2.384 0 40 HEAB CN1CCN(c2ccc(CNC(=O)N3CCN(c4ccccc4F)CC3)cn2)CC1 26284693 PDAIGIGEZSNVBM-UHFFFAOYSA-N 412.513 2.004 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2ccc(N(C)C)nc2)NC(=O)N[C@@H]1c1ccccc1 32831416 HJOYNCZMPQHBFQ-LJQANCHMSA-N 424.457 2.176 0 40 HEAB COc1ccc2nc(NC(=O)[C@H](C)NC3=NS(=O)(=O)c4ccccc43)sc2c1 32855827 FWCVBZLABDQOOQ-JTQLQIEISA-N 416.484 2.371 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)CCCN2C(=O)CCC2=O)c1 32930952 LOTUYZQQXHUHKG-UHFFFAOYSA-N 423.535 2.202 0 40 HEAB O=C(CN1CCN(CC(=O)N(Cc2ccccc2)C2CC2)CC1)Nc1ccccc1 51180735 XISVNVDUNGYHDX-UHFFFAOYSA-N 406.530 2.434 0 40 HEAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)c3nnc(CC)n3c3ccccc32)cc1 57522851 GOQUARWZPWRUJG-UHFFFAOYSA-N 419.441 2.422 0 40 HEAB Cc1ccc(S(=O)(=O)NCCNC(=O)NC[C@@]2(N(C)C)CCC[C@H](C)C2)cc1 57819993 TXNQRZRBOBYHFB-FXAWDEMLSA-N 410.584 2.083 0 40 HEAB COCCCN1C(=O)c2ccc(C(=O)Nc3c4c(nn3C)CSC4)cc2C1=O 61721953 KSGQDKJOMADODR-UHFFFAOYSA-N 400.460 2.052 0 40 HEAB COc1ccc(-c2cc3nn(CC(=O)NCc4ccccc4)c(=O)n3c(C)n2)cc1 67226509 DFWMOURAUVYOMY-UHFFFAOYSA-N 403.442 2.191 0 40 HEAB Cc1cc(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)no1 67301541 BKZASBQQCQUGAG-UHFFFAOYSA-N 402.838 2.342 0 40 HEAB O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)O[C@@H]1CCS(=O)(=O)C1 71881723 PBNAHGDRRJDYNO-BXKDBHETSA-N 409.407 2.239 0 40 HEAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N[C@H](C)CO[C@H]1CCOC1 79057743 IUEVLRHVNOWSCX-MFKMUULPSA-N 415.416 2.003 0 40 HEAB COc1cccc(-c2ccc(=O)n(CC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)n2)c1 79192088 FCHGOGKJKSZNPZ-GHTZIAJQSA-N 410.518 2.300 0 40 HEAB biogenic COCc1cc(=O)c(O)c([C@H](CC(=O)OC)c2coc3ccc(OC)cc3c2=O)o1 96113882 BGWWZNZUVITXCZ-CYBMUJFWSA-N 416.382 2.302 0 40 HEAB biogenic COc1ccc2cnn(CC(=O)N[C@@H](C)c3nc4ccccc4[nH]3)c(=O)c2c1OC 96118559 ABKYROLVUPQXPB-LBPRGKRZSA-N 407.430 2.167 0 40 HEAB Cc1cc(N2CCOCC2)nc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)n1 96120930 GRVDFOLGFZMPHW-UHFFFAOYSA-N 416.425 2.119 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(C)CC2)cc1 170551435 WGGQAGLDMHJTPQ-UHFFFAOYSA-N 403.504 2.192 0 40 HEAB NC(=O)COc1ccc(S(=O)(=O)N2CCS[C@H](c3cccs3)CC2)cc1 219559724 AJHPYJIOFXWABW-INIZCTEOSA-N 412.558 2.481 0 40 HEAB CCOC(=O)N1CCN(C(=O)Cn2ccc(=O)c3ccc(Br)cc32)CC1 225741659 SFZMDTDXGTVLAI-UHFFFAOYSA-N 422.279 2.065 0 40 HEAB COc1ccc(CCNC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1 225855233 ZNDMNAIISABYFG-HNNXBMFYSA-N 406.504 2.217 0 40 HEAB Cc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)OCC(=O)NC(C)(C)C)[C@H]4C2=O)c(C)c1 245227568 PIWANBJSRUIAQJ-ZQDYSYBYSA-N 412.486 2.048 0 40 HEAB CC(C)c1ccc(NC(=O)CN2C[C@@H](O)[C@H](Oc3ccc(CC(=O)O)cc3)C2)cc1 257301981 SAWHXGBDKNEYCG-NHCUHLMSSA-N 412.486 2.500 0 40 HEAB Cc1ccccc1NC(=O)COC(=O)[C@@H](C(C)C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408672043 YTCBEVIOGLOOGM-TYIJSKFUSA-N 410.470 2.308 0 40 HEAB CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)c2ccc3nnc(O)n3c2)CC1 513955866 NMQOUZURVCNEOE-AWEZNQCLSA-N 412.469 2.207 0 40 HEAB Cc1ccc(OCC2(O)CCN(CC(=O)NCc3ccc4c(c3)OCO4)CC2)cc1 585274794 ZPLSILCABFAZGU-UHFFFAOYSA-N 412.486 2.246 0 40 HEAB NC(=O)C[C@]1(COc2ccc(Cl)cc2)CN(C(=O)CC[C@H]2CCCO2)CCO1 585287454 XDLHNWPTUXXWJJ-OXQOHEQNSA-N 410.898 2.151 0 40 HEAB OC[C@H]1[C@H](O)C[C@@H](NCc2cccc(F)c2)[C@@H]1Cc1ccnc(-c2cccnc2)n1 604382194 JULXYSUPIXXGLL-GXRSIYKFSA-N 408.477 2.368 0 40 HEAB biogenic,in-vitro O=C(NCC[C@H](CCO)c1ccsc1)C(=O)Nc1cccc(N2CCCC2=O)c1 618255421 PAYKOTARZFZZER-OAHLLOKOSA-N 415.515 2.486 0 40 HEAB O=C1CCCN1C[C@H](NCc1nnc2n1CCOCC2)c1cccc(C(F)(F)F)c1 1614994855 SQZHNGAYBHDNIV-INIZCTEOSA-N 423.439 2.323 0 40 HEAB COc1nc(N2CCC[C@@H](C(=O)N3CCSCC3)C2)ncc1Br 1888859572 UWJZASBFAYSNMV-LLVKDONJSA-N 401.330 2.040 0 40 HEAB O=S(=O)(Cc1cc(F)ccc1F)N1CC(Cn2cc(Br)cn2)C1 1889214030 SLNZCVSDMROPPP-UHFFFAOYSA-N 406.252 2.386 0 40 HEAB CCN(CCOC)C(=O)C[C@@H]1OC[C@H]2CN(Cc3c(C)nc4ccccn34)CC[C@@H]12 2056226441 RPAIVPBFSRZXIT-SBHAEUEKSA-N 414.550 2.365 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2nc3nc(C)cc(C)n3n2)cc1 3449468 NXUKDCGZBSOMGJ-UHFFFAOYSA-N 402.480 2.024 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COc2ncnc3sccc23)c1 3599041 MRJOPPXQYIGJOJ-UHFFFAOYSA-N 401.400 2.282 0 40 HEAB CC(C)CN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)[C@H]1CCS(=O)(=O)C1 4164962 ATSZEVWKQUVFOC-KRWDZBQOSA-N 420.531 2.315 0 40 HEAB CC1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C/c2ccccc2)CC1 4314041 BCMIUUYTVZNDSH-JXMROGBWSA-N 407.518 2.379 0 40 HEAB CCn1c(=O)c2c(nc3n(-c4cc(Cl)ccc4OC)c(C)c(C)n23)n(C)c1=O 4386498 BWYOGNYHRLMQCS-UHFFFAOYSA-N 401.854 2.437 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 4904480 ZRLFQRSPCBEDNX-CQSZACIVSA-N 408.501 2.194 0 40 HEAB aggregator C[C@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(F)c(F)c1F 5754784 HFIGZZQLIDXZCN-VIFPVBQESA-N 405.332 2.453 0 40 HEAB O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)NCc1ccc2c(c1)OCO2 6529287 URXMIJQWZWOZQQ-UHFFFAOYSA-N 420.454 2.324 0 40 HEAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O 8088183 VYSPOCNCDKVKFZ-OQLLNIDSSA-N 410.386 2.394 0 40 HEAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)CC1 8181626 SYVDQXKIPIYDDJ-INIZCTEOSA-N 415.515 2.030 0 40 HEAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCc2ccccc21 8312689 NIDHMMAHONBPEU-UHFFFAOYSA-N 402.472 2.106 0 40 HEAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)O[C@H](C)C(=O)NC(N)=O)cc3)ccc12 8888328 IMLNWBYZIAQDGL-CYBMUJFWSA-N 424.409 2.421 0 40 HEAB COc1cccc(C(=O)N(CCS(=O)(=O)N2CCCC2)Cc2ccccn2)c1 9344287 VMMLQSTYQXUHIB-UHFFFAOYSA-N 403.504 2.158 0 40 HEAB COc1cc(C)cc2oc(=O)c(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C)c12 9418597 WEIFOQWBNBYMPP-UHFFFAOYSA-N 416.455 2.247 0 40 HEAB COc1ccc(-n2nnc3c(N4CCN(C(=O)C5CCCC5)CC4)ncnc32)cc1 9850061 WJDRICZCDXZEFF-UHFFFAOYSA-N 407.478 2.058 0 40 HEAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1nc2ccccc2[nH]1 12525391 YIPYMGQAOPBCSI-UHFFFAOYSA-N 405.458 2.407 0 40 HEAB C[C@H](NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)C(=O)O 12940891 OZVQLBQFHPLGHA-ZDUSSCGKSA-N 410.879 2.120 0 40 HEAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc2c(c1)OC(F)(F)O2 13012719 PPYKWBXQTGJDOB-UHFFFAOYSA-N 409.370 2.075 0 40 HEAB O=C(COc1cccc(N2CCCC2=O)c1)NCC(=O)Nc1ccc(F)c(F)c1F 14199510 NGAPDVRQVFHQIT-UHFFFAOYSA-N 421.375 2.364 0 40 HEAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1cc2ccccc2o1 14255156 AFHWSSQKOSDXQY-UHFFFAOYSA-N 406.485 2.445 0 40 HEAB C[C@H]1CCC[C@H](C)N1C(=O)C1=CC(c2ccc3c(c2)OCO3)=NS(=O)(=O)N1C 15673540 RRNWLBIOIBFMRJ-STQMWFEESA-N 405.476 2.068 0 40 HEAB O=C(C[C@H]1C=CCC1)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(Cc2cccnc2)C3)C1 19339491 XNSGMZKYRQOUHV-PKOBYXMFSA-N 419.529 2.395 0 40 HEAB CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(C)CC1 19499609 BTNDJOSJEVJCAE-IBGZPJMESA-N 409.538 2.305 0 40 HEAB CN1CCN(CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2nc3ccccc3[nH]2)CC1 20027091 QGUXOVWCWYEARX-OAQYLSRUSA-N 402.502 2.488 0 40 HEAB COC(=O)c1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c1C 20245303 IAXIMADQCZSZBK-UHFFFAOYSA-N 423.466 2.172 0 40 HEAB CS(=O)(=O)N(CC(=O)N[C@H]1CCCc2ccccc21)c1ccc2c(c1)OCO2 20493625 SKBNUWFAANSKLC-KRWDZBQOSA-N 402.472 2.375 0 40 HEAB COC(=O)c1ccc(OCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)cc1 22658183 IFTQNFGVBCEACQ-KRWDZBQOSA-N 409.504 2.200 0 40 HEAB CC(C)c1ccc(NC(=O)C(=O)NCC(=O)N2CCO[C@H](c3ccccc3)C2)cc1 23127902 KPYGCZKYGDCEPX-FQEVSTJZSA-N 409.486 2.465 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3cccs3)no2)cc1 24577264 FOCREKZHJAKLFW-UHFFFAOYSA-N 406.489 2.043 0 40 HEAB CNS(=O)(=O)c1ccc(NC(=O)[C@@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 26628220 PBFLJSLPLGHAKM-BUBBNXEVSA-N 419.547 2.254 0 40 HEAB C[C@H](NC(=O)CCc1nc(-c2ccccc2)no1)c1ccc(S(N)(=O)=O)cc1 27324088 LXRXEXHHWJUAJO-ZDUSSCGKSA-N 400.460 2.194 0 40 HEAB CC(=O)Nc1cccc(NC(=O)C[C@@H]2N=C(O)N(Cc3ccc4c(c3)OCO4)C2=O)c1 32071051 YDQBEBBNNWOZDV-INIZCTEOSA-N 424.413 2.027 0 40 HEAB COc1ccc2nc(NC(=O)[C@@H](C)NC3=NS(=O)(=O)c4ccccc43)sc2c1 32855826 FWCVBZLABDQOOQ-SNVBAGLBSA-N 416.484 2.371 0 40 HEAB Cc1c(OCC(F)(F)F)cc[n+]([O-])c1CS(=O)(=O)c1nc2ccccc2[nH]1 35644873 RQCPAMTYJRPELQ-UHFFFAOYSA-N 401.366 2.420 0 40 HEAB in-vitro CS(=O)(=O)N1CCCC[C@@H]1C(=O)NCc1cccnc1OCc1ccccc1 48231925 SMVLATIMQSKDSC-GOSISDBHSA-N 403.504 2.091 0 40 HEAB O=C1C[C@@H](C(=O)N2CCN(C(=O)c3ccccc3)CC2)CN1CCc1ccccc1 49580883 AOBSABZKZPHJIN-OAQYLSRUSA-N 405.498 2.062 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN[C@@H](C)c3cccc(F)c3)CC2)cc1 58146148 HHKAFHXJRAICGL-KRWDZBQOSA-N 419.522 2.318 0 40 HEAB CCNS(=O)(=O)c1ccc(F)c(C(=O)N2CCC(c3n[nH]c(=S)o3)CC2)c1 65587935 DDHOLDJXFWTDOP-UHFFFAOYSA-N 414.484 2.189 0 40 HEAB Cc1cccc(N(C)C(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c1 67318817 AJQDLOABIDHYJC-UHFFFAOYSA-N 419.481 2.445 0 40 HEAB COc1cccc(OCCc2cc([C@@H]3CCN(C(=O)Cc4nonc4C)C3)n[nH]2)c1 72371512 AEWAZISRQMCKKO-OAHLLOKOSA-N 411.462 2.290 0 40 HEAB C[C@H]1C[C@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CCC1=O 95446997 UMGTUUAOFAXXGY-QWHCGFSZSA-N 414.911 2.305 0 40 HEAB Cc1cc(S(=O)(=O)Nc2ccccc2S(=O)(=O)N2CCOCC2)sc1C 95945397 AHMKLGVQBBGVPW-UHFFFAOYSA-N 416.546 2.187 0 40 HEAB CC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4CCC[C@@H](C)C4)nc(=O)c32)cc1 139077226 JXCGBPKYSFDESV-MLGOLLRUSA-N 423.473 2.273 0 40 HEAB CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2C(=O)NC2CCCCC2)C1 222603754 XYLDNKUAZUPEJD-OAHLLOKOSA-N 407.536 2.359 0 40 HEAB Cc1c(NS(C)(=O)=O)cccc1C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 223852176 FMCPIKNVWCZRQQ-ZDUSSCGKSA-N 410.517 2.261 0 40 HEAB COc1ccc(CN(C)C(=O)C[C@@H](NS(C)(=O)=O)c2ccc(OC)cc2)cc1 225952939 OQOSJGBNRNEWHW-LJQANCHMSA-N 406.504 2.343 0 40 HEAB Cc1nc(-c2ccc(C(=O)O)cc2)cc([C@@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 257324821 WQIGOOATNRJTQE-MRXNPFEDSA-N 404.492 2.136 0 40 HEAB CCS(=O)(=O)N1CCC[C@H](C(=O)N[C@H]2CC(C)(C)Oc3ccc(OC)cc32)C1 260512344 WFIWMUDDEQDGAP-YOEHRIQHSA-N 410.536 2.475 0 40 HEAB COCCCNC(=S)Nc1nc(N2CCOCC2)cc(N2CCCC[C@H]2C)n1 260743212 ZOSZBKHNCHUZDY-OAHLLOKOSA-N 408.572 2.015 0 40 HEAB Cc1ncsc1C(=O)N[C@H]1CCCC[C@]12CN(Cc1ncccc1O)CCO2 306142547 XCQAWEIMGDWUOX-PXNSSMCTSA-N 402.520 2.496 0 40 HEAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NC[C@H]1CCCO1 409004132 OHQZDLNHHGUPFA-GOSISDBHSA-N 406.479 2.312 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)NCC1CCN(CC(F)(F)F)CC1 444214898 QEKFBHUNERSMOO-UHFFFAOYSA-N 400.444 2.087 0 40 HEAB Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)c1=O 575615567 QLBVAGANBGFZIZ-UHFFFAOYSA-N 420.395 2.264 0 40 HEAB O=C(CCN1CCN(c2ccccn2)CC1)N1CCN[C@H](c2ccc(Cl)cc2)C1 1630796809 FUVDQPFVASEUJI-FQEVSTJZSA-N 413.953 2.420 0 40 HEAB CN1CC2(C[C@@H]3CC[C@H](C2)N3S(=O)(=O)c2cccc3ccccc23)OCC1=O 1888959352 IGIBIHSFRGMJJV-QRTHJKPMSA-N 400.500 2.383 0 40 HEAB Cc1cc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc(N2CCOCC2)n1 1889118415 GCYQMGRVGNNMGY-UHFFFAOYSA-N 408.428 2.362 0 40 HEAB COC(=O)COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1 1421962 RTFJTRAMOUKKJM-UHFFFAOYSA-N 404.444 2.166 0 40 HEAB COc1ccc(NC(=O)c2cccnc2Cl)c(S(=O)(=O)N2CCOCC2)c1 3231113 LKNZISYHKUXXGX-UHFFFAOYSA-N 411.867 2.017 0 40 HEAB COc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1 3302187 BGCMPKMUMAIWNZ-AWEZNQCLSA-N 421.453 2.213 0 40 HEAB Cc1cccc2cc(CN(CCN(C)C)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c12 4133479 ZGBOOLNXGGDBQB-GOSISDBHSA-N 402.564 2.254 0 40 HEAB CCCn1c(=O)c2c(nc3n(-c4ccc(OC)cc4OC)c(C)c(C)n23)n(C)c1=O 4250824 HCELFOZPNCOKQX-UHFFFAOYSA-N 411.462 2.183 0 40 HEAB Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)NCc3ccc(F)cc3)C2=O)c1 4852091 CTTYRJMWZSMJCA-MOPGFXCFSA-N 409.421 2.052 0 40 HEAB COc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccc(N3CCOCC3)cc2)n1 4859026 QKVBAXCYNLNTQG-UHFFFAOYSA-N 420.469 2.394 0 40 HEAB CCOC(=O)c1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nc(=O)[nH]c1C 5251681 AVHYPEGNMMHOPA-UHFFFAOYSA-N 407.448 2.003 0 40 HEAB CC(C)NS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCc3ccccc32)c1 5672477 IZCZJWXJMLZXKP-UHFFFAOYSA-N 402.472 2.119 0 40 HEAB COC(=O)c1ccccc1NS(=O)(=O)c1cc2c3c(cccc3c1)C(=O)NC2=O 6088450 MABRQHGUGGSNNC-UHFFFAOYSA-N 410.407 2.311 0 40 HEAB CC1=NN(C(=O)c2nn(C)c(C(F)(F)F)c2Br)[C@@](O)(C(F)F)C1 6395282 ASCAPAFLEUTLPN-JTQLQIEISA-N 405.121 2.377 0 40 HEAB CNC(=O)CSc1nc(SCC(=O)NC)c2c3c(sc2n1)C[C@H](C)CC3 6510564 HOCXEVFHIXAOAP-SECBINFHSA-N 410.590 2.492 0 40 HEAB COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(F)cc3)CC2=O)c1 8039875 JYMLLAPQSKQDHZ-ZDUSSCGKSA-N 416.405 2.378 0 40 HEAB Cc1coc2cc3oc(=O)c(CC(=O)N(C)[C@@H]4CCS(=O)(=O)C4)c(C)c3cc12 8764286 IXYKILWODSNTPA-CYBMUJFWSA-N 403.456 2.344 0 40 HEAB biogenic O=C1C[C@H](CNS(=O)(=O)c2ccc(F)cc2F)CN1c1ccc2c(c1)OCO2 9037496 SFMSFNHMZKWVNA-LLVKDONJSA-N 410.398 2.025 0 40 HEAB Cc1cccc(NC(=O)[C@@H]2CC(=O)N=C(N3CCN(c4ccccc4F)CC3)N2)c1 9426349 WSGKQDIMMBHNMB-SFHVURJKSA-N 409.465 2.139 0 40 HEAB CCCc1cc(O)nc(SCC(=O)N2CCN(C(=O)c3ccc(C)cc3)C2)n1 9593126 JPKOKYSVHMXBKC-UHFFFAOYSA-N 400.504 2.477 0 40 HEAB Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1C 9951571 ZGVKVBARMJIZKM-LLVKDONJSA-N 421.504 2.150 0 40 HEAB C[C@H](OC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NC(C)(C)C 10779470 QWHZYTFMIYTGDN-KBPBESRZSA-N 414.499 2.073 0 40 HEAB COc1cccc(NC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)c1 11561858 CHMGKVBVFSOKDD-UHFFFAOYSA-N 405.476 2.038 0 40 HEAB COc1cccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)c1 12532118 ZTQDYZUJPXLNOU-UHFFFAOYSA-N 417.469 2.414 0 40 HEAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3c(C)nn(C)c3C)CC2)c1C 12915406 GPMFCVLABDFXDB-UHFFFAOYSA-N 418.563 2.417 0 40 HEAB COc1cc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2C)cc(OC)c1O 13126015 YOWJORQPDBDJQP-UHFFFAOYSA-N 405.436 2.232 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](C)c1ccccc1 14249896 MRGJIQQWNPIWEB-HNNXBMFYSA-N 404.488 2.207 0 40 HEAB CCc1ccccc1NC(=O)[C@H]1CC(=O)N=C(N2CCN(Cc3ccccc3)CC2)N1 14606976 UJDSASIFJBOSNP-OAQYLSRUSA-N 419.529 2.250 0 40 HEAB Cc1cc(C)cc(OCC(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)c1 16964423 OJDXCQOKYDMKDF-NRFANRHFSA-N 410.470 2.335 0 40 HEAB C[C@@H](CCN1CCOCC1)NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CC1)N2 19455692 PFRMPCOSDVLVSZ-DUVNUKRYSA-N 415.460 2.421 0 40 HEAB COc1ccc(-c2nccc3ccn(CC(=O)N4CCC[C@@H](C(N)=O)C4)c23)cc1OC 19561470 NOTCKCURFJJNSH-QGZVFWFLSA-N 422.485 2.444 0 40 HEAB COCCC(=O)N1CCC(c2nc(N(C)C)ncc2-c2cccc(C(N)=O)c2)CC1 19695200 XMNIAAWHHSIISQ-UHFFFAOYSA-N 411.506 2.051 0 40 HEAB Cc1nc([C@@H]2CCCCN2CC(=O)N(C)C)ncc1C(=O)NCc1ccc(F)cc1 19753234 GJFLRLJWHMWLBQ-IBGZPJMESA-N 413.497 2.469 0 40 HEAB CN(CC(=O)OCC(=O)c1ccc(CNC(=O)C(C)(C)C)s1)c1ncccn1 23199415 JWJJHPDGQVBUCG-UHFFFAOYSA-N 404.492 2.063 0 40 HEAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NC3CCN(C)CC3)CC2)c(C)c1 23421523 PQUNPQKZCOJZCR-UHFFFAOYSA-N 407.580 2.223 0 40 HEAB CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1 26262707 WBGKWQHBNHJJPZ-KSIYDBNGSA-N 416.514 2.327 0 40 HEAB in-vitro CC(=O)N1CCC[C@H](C(=O)NCCCCN2CCN(c3cccc(C)c3)CC2)C1 32915298 MCUKHTCKKNMHIS-NRFANRHFSA-N 400.567 2.272 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN([C@@H]3Sc4ccccc4NC3=O)CC2)cc1 35310493 ULJOEXWLKVDTBO-LJQANCHMSA-N 403.529 2.372 0 40 HEAB CCN(C(=O)Cn1cc(S(=O)(=O)N2CCCCCC2)ccc1=O)c1ccccc1 49410504 VOOGSCMXHLBZSC-UHFFFAOYSA-N 417.531 2.466 0 40 HEAB O=C(Cn1cnc2nc(N3CCCCC3)sc2c1=O)NCc1ccc(F)cc1F 67317088 HUVQDJWJSGQOOE-UHFFFAOYSA-N 419.457 2.438 0 40 HEAB O=C(C[C@H](CN1CCN(Cc2ccccn2)CC1)C(=O)O)Nc1ccc(F)cc1 71279925 ASLOGHMSRYUQSU-MRXNPFEDSA-N 400.454 2.068 0 40 HEAB COc1ccc(OC)c([C@@H](O)CNC(=O)[C@@H]2CCCN(C(=O)NC3CCCC3)C2)c1 72311861 GFAHCYQVUJSHCL-BEFAXECRSA-N 419.522 2.218 0 40 HEAB C[C@H](C(=O)N1CCCC1)N1CC[C@]2(CCC1=O)NC(=O)c1cc(Cl)ccc1N2 72326586 YFVXZXFSDRIIQH-XCLFUZPHSA-N 404.898 2.215 0 40 HEAB CCOC(=O)c1c(C)n[nH]c1S(=O)(=O)NCc1cccc(Br)c1 72329888 QYJKRPCQCFGYKB-UHFFFAOYSA-N 402.270 2.136 0 40 HEAB O=C(c1ccc(CN2CCCCC2)o1)N1CCc2c(nc(N3CCCC3)[nH]c2=O)C1 72346946 NRWIYVIUKJODOE-UHFFFAOYSA-N 411.506 2.148 0 40 HEAB COC(=O)c1ccc2c(c1)nc1n2[C@@H](CNC(=O)c2ccc3c(c2)OCO3)COC1 96112513 UMGBKBWCZBFGAI-AWEZNQCLSA-N 409.398 2.053 0 40 HEAB biogenic,in-vitro O=c1c(CN2CCSCC2)coc(O)c1CN1CCN(c2ccccc2)CC1 101407641 DHQOJDDOQDAUGU-UHFFFAOYSA-N 401.532 2.216 0 40 HEAB C1=CC[C@@H]([C@H]2N=C3NCN(CCN4CCOCC4)CN3c3nc4ccccc4n32)CC1 226313207 PPLXVXULBDMRMN-NQIIRXRSSA-N 421.549 2.220 0 40 HEAB CCc1ccc(NC(=O)CN2CCN(C(C)=O)[C@@H](c3cccc(C(=O)NC)c3)C2)cc1 257218499 DDJFGYMWXGSREP-JOCHJYFZSA-N 422.529 2.453 0 40 HEAB C[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1cccc(Cl)c1)S(C)(=O)=O 260905768 SCZDEYXRINPBRG-CJNGLKHVSA-N 424.906 2.451 0 40 HEAB O=C(CN1C(=O)COc2ccccc21)N1CCO[C@@]2(CCCC[C@@H]2N2CCCC2)C1 306144398 ZECFCIYTVDPZMA-REWPJTCUSA-N 413.518 2.048 0 40 HEAB Cc1nc(-c2ccc(S(=O)(=O)NCCn3ccc4ccn(C)c4c3=O)cc2)co1 575615147 BOCWBAXOWWPWGK-UHFFFAOYSA-N 412.471 2.282 0 40 HEAB Cc1cccc(CC(=O)N(C)C2CN(c3ccc4nnc(-c5cccnc5)n4n3)C2)c1 1775970548 FKIOGFJPZXGPNV-UHFFFAOYSA-N 413.485 2.384 0 40 HEAB COc1ccc(CCC(=O)N2C[C@H]3CN(c4nc(C)c(F)c(O)n4)C[C@@H]3C2)cc1 1888882175 SNRZXBHXUXDSQQ-HOTGVXAUSA-N 400.454 2.166 0 40 HEAB Cc1nn(C)c(C)c1CN1C[C@@H]2NC(=O)COc3ccccc3CCCCO[C@H]2C1 2037981107 VHWHBXNDQIEZRA-UNMCSNQZSA-N 412.534 2.138 0 40 HEAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cccnc4)CC3)cc21 794062 WLLUVPMXHQMBFK-UHFFFAOYSA-N 424.432 2.216 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccco1 1121101 ZHZICDNPSWJSMC-SCOADAFUSA-N 400.481 2.453 0 40 HEAB CC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3ccccc3F)c(=O)n12 2699430 ZMJKGTOCQYGUEE-VFTFPEKJSA-N 408.454 2.414 0 40 HEAB CCOCCCn1c(SCC(=O)NC(=O)NC(C)C)nc2ccccc2c1=O 3290485 UGEWJNODAXYPLC-UHFFFAOYSA-N 406.508 2.149 0 40 HEAB CC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 3999591 BFUISPMRVRNHCS-QYRPDUKASA-N 402.406 2.394 0 40 HEAB biogenic COc1cccc(NC(=O)c2cnc(SCC(=O)NC3CCCC3)n(C)c2=O)c1 4376225 DFIYFXFNMSVKPV-UHFFFAOYSA-N 416.503 2.192 0 40 HEAB CCOC(=O)CCn1c(=O)c2c(nc3n(-c4cc(C)cc(C)c4)c(C)cn23)n(C)c1=O 4911947 GBBYELYFGQIVFL-UHFFFAOYSA-N 423.473 2.017 0 40 HEAB CCOC(=O)C1=C(Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)NC(=O)N[C@H]1C 5224521 NHCOJLALXOQIFP-QWRGUYRKSA-N 416.503 2.101 0 40 HEAB CC(C)CCNC(=O)[C@@H]1[C@@H]2C(=O)N3[C@H](c4ccco4)CC(=O)[C@H](C)[C@H]3[C@]23C=C[C@H]1O3 6624300 ABSCUOCHZNHNMO-CNKGUQAMSA-N 412.486 2.243 0 40 HEAB biogenic CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(CC)c(=O)c3sccc32)cc1 6678884 RGYJBRDLUIVOEQ-UHFFFAOYSA-N 401.444 2.060 0 40 HEAB COc1ccc([C@H](CNC(=O)Cc2nn(C)c(=O)c3ccccc23)N2CCCC2)cc1 8231443 RUELDHFXRJYVOV-QFIPXVFZSA-N 420.513 2.438 0 40 HEAB Cc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 8250015 GQVNJFLPZKCZCD-UHFFFAOYSA-N 403.504 2.317 0 40 HEAB C/C=C\C(=O)NCCn1ncc2c(=O)n(Cc3cccc(C(F)(F)F)c3)cnc21 9016392 JGXQCBFNVVXREB-RQOWECAXSA-N 405.380 2.352 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1OC 9037009 HHBIOBLVEQXFDW-HNNXBMFYSA-N 404.488 2.344 0 40 HEAB O=C(Cc1ccccc1)N[C@]1(C(F)(F)F)NC(=O)N(CCc2ccccc2)C1=O 9420111 XIDHTHPFGTYUOF-IBGZPJMESA-N 405.376 2.398 0 40 HEAB O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)NC[C@@H]1COc2ccccc2O1 9726957 CRUXNFSHJVYLHN-CQSZACIVSA-N 419.363 2.315 0 40 HEAB Cn1c(SCC(=O)Nc2cc3[nH]c(=O)[nH]c3cc2Br)nnc1C1CC1 9817930 RGPCWOAYJKNUOJ-UHFFFAOYSA-N 423.296 2.355 0 40 HEAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2ncc(-c3ccccc3)o2)C1=O 9996008 BZYYKAFRJHVBJV-NRFANRHFSA-N 415.413 2.285 0 40 HEAB CS(=O)(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c1 10112719 MHJAGMWKXNFCBC-INIZCTEOSA-N 417.487 2.219 0 40 HEAB COc1ccc(CCNC(=O)c2cccc(N3CCCS3(=O)=O)c2)cc1OC 10272773 KDYCQJDWYGRSHN-UHFFFAOYSA-N 404.488 2.216 0 40 HEAB biogenic Cc1cc(=O)c(C(=O)O[C@@H](C)C(=O)N2CCC(C)CC2)nn1-c1ccccc1F 11275093 NZVXCFMOBALPIQ-HNNXBMFYSA-N 401.438 2.484 0 40 HEAB CS(=O)(=O)Nc1nc(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1 12324148 ZJZLOXOXHUWUMW-UHFFFAOYSA-N 414.940 2.059 0 40 HEAB Cc1ccc(N[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N(C)C 12512686 ZFAYMKJRQHDWPS-CQSZACIVSA-N 419.503 2.091 0 40 HEAB O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NCc1ccc2c(c1)OCO2 12586761 VGTVBNJBLWNKRJ-UHFFFAOYSA-N 408.458 2.012 0 40 HEAB C[C@H](OC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)N1CC(=O)Nc2ccccc21 12845061 DAFCEATZFPUOHB-NSHDSACASA-N 411.439 2.261 0 40 HEAB CNC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)CC1 12906184 DEUZVJOLIYQBPL-UHFFFAOYSA-N 419.478 2.225 0 40 HEAB COc1ccccc1NC(=O)Cc1noc(Cn2nnc(-c3cccc(F)c3)n2)n1 15517288 ATQKXVTYGUFYEZ-UHFFFAOYSA-N 409.381 2.100 0 40 HEAB CCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)cc1 15843043 WYFOPPCTPYDXJU-ZDUSSCGKSA-N 416.455 2.428 0 40 HEAB O=C1N[C@@]2(Cc3ccccc31)CN(Cc1cc3c(cc1Cl)OCO3)C[C@@H]2CO 19375599 YUYSOUDAXANDNR-VFNWGFHPSA-N 400.862 2.218 0 40 HEAB CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@@H]2CN(C(=O)C3CCCC3)CCO2)n1 19692744 HGWPBJTZAOYKBK-IBGZPJMESA-N 423.517 2.399 0 40 HEAB CC(=O)N1CCC[C@@]1(Cc1cc(-c2ccccc2)no1)C(=O)NCCN1CCCC1=O 19696621 CCAHEJMYTCMHNR-HSZRJFAPSA-N 424.501 2.004 0 40 HEAB Cc1ccc(OCCNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)cc1 20244356 HQHOHQYDDWPVFW-UHFFFAOYSA-N 419.547 2.420 0 40 HEAB CCCC1(CCC)NC(=O)N(CCOc2ccc(S(=O)(=O)N(C)C)cc2)C1=O 21975925 WMERJQVKYCWGOE-UHFFFAOYSA-N 411.524 2.207 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(N)=O)C2)cc1 22258669 NGVLUXGSHBOBFR-OAHLLOKOSA-N 401.488 2.133 0 40 HEAB CCOC(=O)N1CCN([C@@H](c2cccnc2)c2c(O)cc(C)n(CC)c2=O)CC1 22697461 RHLJISSWWSTUQO-IBGZPJMESA-N 400.479 2.141 0 40 HEAB Cn1cc(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c2ccccc21 23797693 PCOOXGYQCZRSAE-OAQYLSRUSA-N 405.454 2.303 0 40 HEAB Cn1c(=O)n(CCC(=O)N2CCC(C(=O)Nc3ccncc3)CC2)c2ccccc21 24700974 GDIWNEDLRRKTLJ-UHFFFAOYSA-N 407.474 2.002 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H](C)N2CCN(c3ccccc3)CC2)cc1OC 32440709 YZIPHRVQHNFGTR-KRWDZBQOSA-N 419.547 2.193 0 40 HEAB O=C1Nc2ccccc2O[C@@H]1CC(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1 32909948 ARZASGJGHFXCEW-GOSISDBHSA-N 413.861 2.414 0 40 HEAB COc1ccccc1N1C[C@@H](C(=O)O[C@H](C)C(=O)Nc2ccnn2C(C)C)CC1=O 32957595 YCUKUELSMGDICU-CABCVRRESA-N 414.462 2.396 0 40 HEAB C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1 35277565 YWKOMTGDNUAHIX-BRWVUGGUSA-N 411.543 2.025 0 40 HEAB C[C@@H](C(=O)Nc1ccccc1F)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 36398699 TYZMULNSOOGLFP-INIZCTEOSA-N 405.495 2.300 0 40 HEAB COc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 44845771 AKYSQRVWOHSYRU-OAHLLOKOSA-N 420.487 2.122 0 40 HEAB Cc1ccc(N2C(=O)CN(Cc3ccc(F)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C 57738335 WKCDCQPVAGQTEN-UXHICEINSA-N 402.491 2.457 0 40 HEAB CC[C@@](C)(NC(=O)CCc1nc(C2(NC(C)=O)CCCCCC2)no1)C(=O)OC 60308320 LUNBFFLGCSZJNP-LJQANCHMSA-N 408.499 2.146 0 40 HEAB Cc1nccn1-c1ccc(N2CCC[C@H](C(=O)NCc3ccc4c(c3)OCO4)C2)nn1 62165265 JGFYFAWAXANVAV-KRWDZBQOSA-N 420.473 2.232 0 40 HEAB CCOC(=O)c1cnn(-c2cccc(NC(=O)N[C@@H](C)CN3CCCC3=O)c2)c1C 65565403 JPULASDREPKGAT-AWEZNQCLSA-N 413.478 2.490 0 40 HEAB CCN(CC)[C@@H](C(=O)N[C@H](C)C(=O)N1CCOCC1)c1cccc(C(F)(F)F)c1 72284311 UVCAPFWPOGKVKN-RHSMWYFYSA-N 415.456 2.452 0 40 HEAB CCN1C[C@H](C(=O)N2CCC[C@H](c3cc(NC)nc(-c4ccncc4)n3)C2)CC1=O 72391323 ZWCZBJRAYXWVLD-DLBZAZTESA-N 408.506 2.155 0 40 HEAB CC(C)(C)c1ccccc1S(=O)(=O)NCCNc1nnnn1-c1ccccc1 84284615 QUXOHTNGEXHLQK-UHFFFAOYSA-N 400.508 2.350 0 40 HEAB O=C(C[C@H]1N=C(O)N(CCc2ccccc2)C1=O)NCCCc1nc2ccccc2[nH]1 95478309 DKGYANBSDVCKSR-LJQANCHMSA-N 419.485 2.369 0 40 HEAB COC(=O)c1ccc(CS(=O)(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1 223865309 RLIZZLVQHFGQBI-ZDUSSCGKSA-N 411.501 2.057 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C)ccc1OC 225045858 NXUHPXDDJHVQBJ-UHFFFAOYSA-N 421.500 2.159 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCOc1ccccc1C 225131137 KQHBXUHAIUGLNV-UHFFFAOYSA-N 420.531 2.382 0 40 HEAB COc1ccc(OC)c([C@@H](C)NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)c1 225361158 KGIPNGCAHCDDNM-CQSZACIVSA-N 422.503 2.356 0 40 HEAB CCCn1c(=O)sc2cc(S(=O)(=O)N3CCC(C(=O)OCC)CC3)ccc21 225725104 HOGDRVJGROWFQP-UHFFFAOYSA-N 412.533 2.437 0 40 HEAB COc1ccnc2c(NC(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cccc12 245227736 UETAZHOWMUFROH-UVJYDBKJSA-N 403.438 2.235 0 40 HEAB COc1cccc(CC(=O)N2CC[C@H](c3nc(C)c(CC(=O)NC4CC4)c(C)n3)C2)c1 257260978 LFHQPKKLDDJWRI-SFHVURJKSA-N 422.529 2.482 0 40 HEAB COc1ccccc1[C@@H](C)NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(C)ccc2O1 260773033 YVJWLNSVRMCVFS-AUUYWEPGSA-N 404.488 2.408 0 40 HEAB CCC(=O)N1C[C@H](c2cccnc2)[C@@]2(C1)OCCN(Cc1ccc(OC)cc1)C2=O 306133123 MCTADLRLRZOQEK-NFBKMPQASA-N 409.486 2.224 0 40 HEAB CCN(CC)CCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)c(C)c1 575421685 LEAFXLMORDCLDD-GOSISDBHSA-N 416.609 2.213 0 40 HEAB Cc1nnc2ccc(N3C[C@H]4CN(C(=O)Cc5c(F)cccc5Cl)C[C@H]4C3)nn12 1888899145 DHADFFSNHCJEQT-OKILXGFUSA-N 414.872 2.363 0 40 HEAB O=C(NCc1ccccc1)[C@@H]1C[C@@]2(CO1)CN(Cc1ncc(C(F)(F)F)[nH]1)CCO2 2056225756 AVHCUROMJQMIKD-KXBFYZLASA-N 424.423 2.105 0 40 HEAB Cc1nc2ccccn2c1CN1CCO[C@]2(CO[C@H](C(=O)NCc3ccccc3)C2)C1 2056226354 PQJPJNMHKHLZEQ-URXFXBBRSA-N 420.513 2.319 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3)CC2)cc1OC 806876 QIASBQZELXCCSZ-UHFFFAOYSA-N 418.515 2.421 0 40 HEAB COc1ccc(OC)c(N2C(=S)N(c3ccccc3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 1314422 MXMHXJVMUIQTIQ-SJORKVTESA-N 404.513 2.481 0 40 HEAB C[C@H](C(=O)OCC(=O)Nc1ccccc1OC(F)F)N1C(=O)c2ccccc2C1=O 3282410 UWCNQWGNPOILGL-LLVKDONJSA-N 418.352 2.454 0 40 HEAB CC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1 3529432 IRESNSDNTJUQEZ-UHFFFAOYSA-N 405.410 2.290 0 40 HEAB CCc1ccc(NC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2cccs2)cc1 4569552 DKCOWHRCFKESPE-INIZCTEOSA-N 421.544 2.219 0 40 HEAB CC(=O)NCC(=O)N(C)[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C)cc1 4689141 KHWKHNLMAYBEAP-OAQYLSRUSA-N 411.458 2.041 0 40 HEAB COCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 4695908 HMANJSANAYAXKD-UHFFFAOYSA-N 404.532 2.381 0 40 HEAB COc1ccc(CNC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)cc1OC 4945364 WPVSCQRVAOVURY-UHFFFAOYSA-N 407.473 2.116 0 40 HEAB CN(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 5068433 ICGWNXQUZZCOCQ-UHFFFAOYSA-N 407.879 2.484 0 40 HEAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)C1=O 6649122 WUBUSVFBKMXCER-IBGZPJMESA-N 414.443 2.198 0 40 HEAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)N1CCN(c2ccccn2)CC1 7362305 SFRMOKHVQRZSTE-LJQANCHMSA-N 408.502 2.339 0 40 HEAB CC(=O)NCc1ccc(C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)cc1 8332137 LIOUQGKBWFWFJF-OAQYLSRUSA-N 411.483 2.351 0 40 HEAB O=C(NCc1ccccn1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 9422036 FYCHSYFCUREIIR-UHFFFAOYSA-N 402.454 2.309 0 40 HEAB CC(=O)Nc1cccc(NC(=O)c2cn(C)c3c(=O)n(-c4ccccc4)c(=O)[nH]c23)c1 9659620 HOKLGPPPZWJBOS-UHFFFAOYSA-N 417.425 2.228 0 40 HEAB CC[C@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)NC)c1 10008814 BMHPWOACYAGAAJ-ZDUSSCGKSA-N 419.503 2.384 0 40 HEAB C[C@H]1CN(c2ncnc3c2cnn3CCNC(=O)CCc2ccccc2)C[C@H](C)O1 11665995 WCSWSNAJLJZGCQ-IRXDYDNUSA-N 408.506 2.189 0 40 HEAB COc1ccc(NC(=O)CN2CC[C@]3(CCC2=O)NC(=O)c2ccccc2N3)cc1 12085592 BEDAVRVTKUTLTG-QFIPXVFZSA-N 408.458 2.198 0 40 HEAB CCn1c(=O)n(CC(=O)c2ccc(C)cc2)c2c(C(N)=O)nc(-c3ccco3)nc21 12276817 NLJDBFPAYMBLBP-UHFFFAOYSA-N 405.414 2.163 0 40 HEAB CC(=O)N1Cc2ccccc2OC2(CCN(C(=O)[C@H](N)Cc3ccccc3)CC2)C1 12365987 RTVDOAMXMHJYOM-OAQYLSRUSA-N 407.514 2.359 0 40 HEAB O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)N1CCN(c2ccc(F)cc2)CC1 12565458 RBSMFWFHVBAGLQ-UHFFFAOYSA-N 400.845 2.481 0 40 HEAB CCc1ccc(C(=O)N(CCCOC)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1 12787816 BCXJOCVVXXONTD-UHFFFAOYSA-N 402.495 2.021 0 40 HEAB Cc1cc(C(=O)CN2C(=O)[C@H]3CCCN3C2=O)c(C)n1Cc1ccc2c(c1)OCO2 12858615 PYNBTKGBGNIMRS-QGZVFWFLSA-N 409.442 2.491 0 40 HEAB CN(CC(=O)Nc1ccc(F)cc1)CC(=O)Nc1ccccc1N1CCOCC1 13057320 CQPNOWBSZVZKIB-UHFFFAOYSA-N 400.454 2.171 0 40 HEAB C[C@@H](NC(=O)c1ccccc1)C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1 14246779 CLIFTGLXTNAONY-GFCCVEGCSA-N 410.409 2.198 0 40 HEAB C[C@@H](C(=O)Nc1ccccc1F)N(C)CC(=O)N1CCN(Cc2ccccc2)CC1 16341400 RUMCRGDBTIFXGO-SFHVURJKSA-N 412.509 2.429 0 40 HEAB COc1ccc(CC(=O)N[C@H]2C[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H]32)cc1 19211745 BCSDYPRSJDDFDE-QMMLZNLJSA-N 414.527 2.372 0 40 HEAB CC(=O)N1CCC(c2c(CNC(=O)c3cnccn3)cnn2-c2cccc(F)c2)CC1 19697161 XHQPDDKITZEQDF-UHFFFAOYSA-N 422.464 2.457 0 40 HEAB CNc1nc([C@@H]2CCCN2C(=O)COc2ccccc2)nc2c1CCN(C(C)=O)C2 19708621 ZKVOCFBVJORHSO-IBGZPJMESA-N 409.490 2.165 0 40 HEAB CN(C)c1cc(CN(C)S(=O)(=O)c2ccccc2Cl)nc(C2CCNCC2)n1 19710131 LKSXXHNGPZVRKB-UHFFFAOYSA-N 423.970 2.484 0 40 HEAB CNc1cc(CN(C)C(=O)[C@@H](c2ccc(F)cc2)N(C)C)nc(C2CCNCC2)n1 19710169 JKLGBKNNNNTETJ-HXUWFJFHSA-N 414.529 2.386 0 40 HEAB COc1cccc(CNC(=O)c2cnc([C@H]3CCN(Cc4cnn(C)c4)C3)nc2C)c1 19753832 SUIACDBANOTBHC-IBGZPJMESA-N 420.517 2.447 0 40 HEAB NC(=O)Cc1ccc(OCc2noc(C(=O)NCc3ccccc3Cl)n2)cc1 20726848 WLWRJROBUCRRAW-UHFFFAOYSA-N 400.822 2.260 0 40 HEAB Cc1nc2sc([C@@H](c3ccccc3Cl)N3CCN(CCO)CC3)c(O)n2n1 22468516 FEZDDFWGSVBRGL-OAHLLOKOSA-N 407.927 2.158 0 40 HEAB Cc1cc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCOCC2)ccc1F 22851204 GJPKEMGUODKSEE-SFHVURJKSA-N 422.478 2.215 0 40 HEAB C[C@@H](C(=O)Nc1cc(F)ccc1F)N1CCN(CC(=O)N2CCCCCC2)CC1 22913437 STAOFCUBOGTZHY-INIZCTEOSA-N 408.493 2.312 0 40 HEAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2ccccc2F)CC1 23216609 LQXUBHFDYNFPCZ-UHFFFAOYSA-N 406.479 2.494 0 40 HEAB CCCNC(=O)CN1CCN(Cn2nc(-c3ccc(CC)cc3)[nH]c2=S)CC1 23257153 FFTNMFXWTMPPOG-UHFFFAOYSA-N 402.568 2.271 0 40 HEAB O=C(c1ccc(F)c(F)c1)N1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1 26444035 IMKGILVFCSMYPA-UHFFFAOYSA-N 413.424 2.409 0 40 HEAB CCOC(=O)c1cccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1 30873043 MNMUTYDNJXDDPW-KRWDZBQOSA-N 404.444 2.029 0 40 HEAB CCOC(=O)N1CCC(C(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)CC1 32925768 XGMPINKOCJMLTJ-UHFFFAOYSA-N 423.473 2.351 0 40 HEAB Cc1ccc(OCC(=O)N2C[C@H](C(=O)N3CCN(C)CC3)Oc3ccccc32)cc1C 32936579 PXMCBMKCUDFUCD-JOCHJYFZSA-N 423.513 2.250 0 40 HEAB C#CCOc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cccc1OC 33583621 AUOCCVYQCHRARH-PTNGSMBKSA-N 410.382 2.180 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H](C)c3ccccc3)CC2)c(C)c1 36226837 GJRAMDDFJYEOOO-IBGZPJMESA-N 415.559 2.487 0 40 HEAB CCC[C@@H](C)NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1I 40140265 ZPOYGBFSBSLLCU-SNVBAGLBSA-N 424.304 2.460 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2c[nH]c3ccc(OC(F)(F)F)cc3c2=O)CC1 44922219 KFMGEYDNCXZKDW-UHFFFAOYSA-N 413.352 2.341 0 40 HEAB CCCN(C)c1nccn2c(=O)n(CC(=O)Nc3cccc(C(F)(F)F)c3)nc12 49400390 RQJNJXABPFIMQM-UHFFFAOYSA-N 408.384 2.395 0 40 HEAB Cc1ccc(CN2N=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(C)cc32)cc1 49402743 HGEIYGANOJDUNS-UHFFFAOYSA-N 413.499 2.270 0 40 HEAB COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@@H]1C[C@H]3C(=O)NCCCN(C)C)NC2=O 72339221 JOTYETFAAWLRLI-BDDLKOOFSA-N 401.507 2.018 0 40 HEAB Cc1cnc(N2CCN(C(=O)Nc3cccc(Cn4cccnc4=O)c3)CC2)s1 79064477 FXQZHVNWTYVLAH-UHFFFAOYSA-N 410.503 2.411 0 40 HEAB C[C@@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1ccc2c(c1)OCCO2 84651786 ZGMAXPDOJRIHLG-DTPILHQWSA-N 405.520 2.361 0 40 HEAB O=C(Cn1nc2c(cc1=O)CCCCC2)NCCCCCc1nnc2ccccn12 95476294 VDVONKLNLLQYNF-UHFFFAOYSA-N 408.506 2.084 0 40 HEAB O[C@@H](COc1ccccc1)CN1CCN(Cc2ccc(Br)cn2)CC1 95958410 GCOSNYHDPNMCCU-GOSISDBHSA-N 406.324 2.402 0 40 HEAB COCC(=O)N1CCC2(CC1)O[C@@H](C(=O)Nc1cccc(Cl)c1)Cn1ccnc12 96144665 MFNUFVAABWGKNV-MRXNPFEDSA-N 418.881 2.038 0 40 HEAB Cc1nnn(C23C[C@H]4C[C@@H](CC(C(=O)N5CCCN(c6ccccn6)CC5)(C4)C2)C3)n1 100773315 MROARXWZPJAHQN-NAMINWQUSA-N 421.549 2.411 0 40 HEAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc2c(c1)OCCO2 222726006 IIHCAXZZWDCSJB-CYBMUJFWSA-N 406.460 2.260 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 223793234 NDSCPJNNPDFEHK-UHFFFAOYSA-N 424.500 2.059 0 40 HEAB COc1ccccc1N(CC(=O)NCCOc1ccc(C)c(C)c1)S(C)(=O)=O 223821116 IBXNKWYHKOMJGP-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB Cc1cc(C)c(C)c(OCC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c1 224235150 NVEXGPUAQHIQLX-UHFFFAOYSA-N 420.531 2.436 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1 224425371 DKHKBECHXMEBJS-UHFFFAOYSA-N 401.532 2.203 0 40 HEAB Cc1cccc(OC[C@H]2C[C@@H](NC(=O)c3c(-c4ccccc4)noc3C)[C@H](O)[C@@H]2O)n1 225506477 VMQCIFRFTSSWNM-ZYOFANERSA-N 423.469 2.273 0 40 HEAB biogenic,in-vitro O=C1CN(Cc2ccc(F)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 247343857 TWGUTCGVVPIZHT-MSOLQXFVSA-N 408.882 2.494 0 40 HEAB COC[C@H](C)NC(=O)CN1CCC2(CC=CCN(CCc3ccccc3)C2=O)CC1 257203580 AQTFBNWFDYYVGX-FQEVSTJZSA-N 413.562 2.251 0 40 HEAB O=C(N[C@@H]1c2ncnn2CC[C@]12CCN(C(=O)Cc1ccco1)C2)c1ccccc1 306136882 QFQAKRARUJYUQC-KNQAVFIVSA-N 405.458 2.207 0 40 HEAB Cc1cccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408668851 VSOIDOCHWLCXKQ-OFDAHSHWSA-N 410.470 2.308 0 40 HEAB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3C)C2)cc1 408672739 ZTETUUXAESSJSP-MRXNPFEDSA-N 410.426 2.316 0 40 HEAB O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)C(=O)NC1CCCC1 408709459 ALKNKPLIJPCZJD-UHFFFAOYSA-N 409.442 2.343 0 40 HEAB O=C(Cn1ccc(NC(=O)C2(c3cccc(C(F)(F)F)c3)CC2)n1)N1CCOCC1 522690658 VMHXTSHMBNSYAZ-UHFFFAOYSA-N 422.407 2.431 0 40 HEAB O=C(CN1CCOCC1)N1CCC[C@]2(CCCN2c2ncc3ccccc3n2)CC1 2056226217 NDPUQNRENZWYMH-QHCPKHFHSA-N 409.534 2.314 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 810763 KHFXMVONYKBULF-UHFFFAOYSA-N 423.516 2.230 0 40 HEAB COc1ccc(/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1OC 908962 ZGEIFNGMJUEAPN-WQRHYEAKSA-N 423.450 2.308 0 40 HEAB COc1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(Cl)cc4)nn3c2=O)cc1 2703235 GWKVTIAJVRRICP-GZTJUZNOSA-N 411.870 2.312 0 40 HEAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c2[C@@H]1c1ccccc1 2710075 WXRHVTXMQQAALE-SFHVURJKSA-N 403.438 2.468 0 40 HEAB COc1cccc(NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1 3007745 NSXJLPCYJCPGBE-UHFFFAOYSA-N 421.453 2.330 0 40 HEAB CCOc1ncccc1C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2 3293924 QWBJXXRXZCTKQQ-UHFFFAOYSA-N 403.460 2.315 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccccc2C)cc1 4569362 VFGIMRXZDCTCFA-KRWDZBQOSA-N 415.515 2.211 0 40 HEAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1C(=O)CN(C)C1=O 6617676 MSRUBFGHBHPVCE-UHFFFAOYSA-N 401.444 2.424 0 40 HEAB COc1cccc(N[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 9339035 QVFOXLQZTMKWNW-OAHLLOKOSA-N 419.503 2.155 0 40 HEAB Cn1c(NCc2cccnc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C 10386063 KNVBPGZLECFCQT-UHFFFAOYSA-N 410.865 2.143 0 40 HEAB NS(=O)(=O)c1ccc(CCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1 10446047 KOZNPYBTMSXXMB-UHFFFAOYSA-N 415.515 2.144 0 40 HEAB Cc1ccccc1N(CC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 10968364 SUNPQHFVWMFCLU-OAHLLOKOSA-N 424.544 2.042 0 40 HEAB CC[C@H]1CCCCN1S(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1C 11998333 VSYUVHIBYPLKOC-AWEZNQCLSA-N 400.522 2.015 0 40 HEAB COc1ccc(C2(C(=O)N3CCC[C@@H](c4ncncc4S(C)(=O)=O)C3)CC2)cc1 12128400 ZJCDEZNMJLAJBC-OAHLLOKOSA-N 415.515 2.327 0 40 HEAB Cc1ccc(Nc2nc(N)nc(COC(=O)c3cnn(-c4ccccc4)n3)n2)cc1 12563501 HJKOROUQNMOMBD-UHFFFAOYSA-N 402.418 2.444 0 40 HEAB Cc1cc(F)ccc1S(=O)(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N(C)C 12584484 GNAXTMGQEKXNCQ-UHFFFAOYSA-N 415.512 2.251 0 40 HEAB C[C@H](OC(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)Nc1cccc(Cl)c1Cl 12847975 FHBGGEXIOYGNFG-JOYOIKCWSA-N 409.291 2.288 0 40 HEAB COc1ccc(OCCN2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)cc1 13014404 AJMRXOPSPGDIHZ-UHFFFAOYSA-N 407.470 2.374 0 40 HEAB CC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2Cl)cc1 14230051 QUAXGBKJZFHJRC-JTQLQIEISA-N 424.862 2.374 0 40 HEAB CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(OC)cc2OC)cc1 16635192 SGGHSEHEXAQVMF-UHFFFAOYSA-N 408.476 2.410 0 40 HEAB Cn1nccc1CN1CCC[C@H](c2nc(N3CCOCC3)ncc2-c2ccncc2)C1 19289232 ALYHRFNVUDBJKY-IBGZPJMESA-N 419.533 2.488 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CC[C@]3(CCc4ccccc4C(=O)N3)C2)c1 19552605 TWAGRTPCVDHIAS-OAQYLSRUSA-N 416.499 2.213 0 40 HEAB COc1ccccc1C1=NO[C@@H](CC2(C(=O)N3CCC[C@H](O)C3)CCOCC2)C1 19569318 CFDYWIGRURDURC-DLBZAZTESA-N 402.491 2.358 0 40 HEAB CNc1nc([C@@H]2CCCN(C(C)=O)C2)nc2c1CN(C(=O)c1cccc(OC)c1)CC2 19710337 ZOMVEXNQMHVAGZ-QGZVFWFLSA-N 423.517 2.451 0 40 HEAB Cc1nc([C@@H]2CCCCN2C(=O)CCC(N)=O)ncc1C(=O)Nc1ccccc1F 19764756 JRSBJGAXYGRGIC-KRWDZBQOSA-N 413.453 2.496 0 40 HEAB COc1ccc([C@H](C)NC(=O)CN(C)S(=O)(=O)c2cc(F)ccc2OC)cc1 20015917 VTTIGARMVPXOBN-ZDUSSCGKSA-N 410.467 2.341 0 40 HEAB CCOc1ccccc1CNC(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O 20451691 NQSXKZFCHVYYFJ-UHFFFAOYSA-N 422.503 2.185 0 40 HEAB Cc1noc(C)c1COC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C 22209203 NXXWFHWWSPTSQF-UHFFFAOYSA-N 420.491 2.104 0 40 HEAB COc1cc(C(=O)Nc2ccc3c(c2)OCO3)c(N(C)S(C)(=O)=O)cc1OC 22251326 UGDLJOPITXEKRM-UHFFFAOYSA-N 408.432 2.081 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccsc2)N2CCN(C)CC2)cc1F 22766299 YWPYRKSHAQZCAO-GOSISDBHSA-N 404.511 2.239 0 40 HEAB Cc1cccc(NC(=O)CN2CCN(CN3C(=O)CC4(CCCC4)C3=O)CC2)c1C 22785814 NJLGIXJUDTYMAU-UHFFFAOYSA-N 412.534 2.136 0 40 HEAB O=C1C[C@@H](NCCCN2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccc(F)cc1 22972168 WBVZISLTLRUMSO-JOCHJYFZSA-N 424.520 2.255 0 40 HEAB COc1cccc(NC(=O)N2CCN(Cc3nnnn3-c3ccccc3)CC2)c1OC 23135143 NMAHMJPUNVZITR-UHFFFAOYSA-N 423.477 2.029 0 40 HEAB COc1cccc(N2CCN(c3ccc(S(=O)(=O)N4CCCC4)cn3)CC2)c1 23805904 LWQDRWJACKFKRU-UHFFFAOYSA-N 402.520 2.201 0 40 HEAB COc1cc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)ccc1NS(C)(=O)=O 29966962 LISNUMLHRVAUCP-CQSZACIVSA-N 417.487 2.367 0 40 HEAB Cc1cc(NC(=O)c2ccc(OCC(F)(F)F)nc2)n([C@@H]2CCS(=O)(=O)C2)n1 32752849 LETSUCPNWOKJDI-GFCCVEGCSA-N 418.397 2.140 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN([C@H](C(=O)NC3CC3)c3ccccc3)CC2)cc1 37222269 FMMQTOJETWBSOM-NRFANRHFSA-N 413.543 2.321 0 40 HEAB CCCc1cc(C(=O)O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)[nH]n1 40050109 ROVHITNVCUPSNE-ZDUSSCGKSA-N 422.507 2.105 0 40 HEAB Cc1c(C(=O)N(C)S(=O)(=O)c2ccc3c(c2)OCCO3)cnn1-c1ccccc1 40153221 UTPBUHJKXUVKCR-UHFFFAOYSA-N 413.455 2.413 0 40 HEAB COc1cc(N2CCN(S(=O)(=O)c3ccc4nc(C)sc4c3)CC2)nc(C)n1 48985286 SQYIMKGBFWQPGE-UHFFFAOYSA-N 419.532 2.223 0 40 HEAB CC(C)N(CCNC(=O)[C@]1(Cc2cc([C@H]3CCOC3)no2)CCCNC1)C(C)C 57773579 GSCMWSQYJKYPDY-AVRDEDQJSA-N 406.571 2.326 0 40 HEAB CCCNC(=O)CSc1nnc(SCCCn2cnc3c(N)ncnc32)s1 58050512 FJFQTXFYCIGBDD-UHFFFAOYSA-N 424.581 2.061 0 40 HEAB O=C(CN1CCN(CCC(=O)NC(c2ccccc2)c2ccccc2)CC1)NC1CC1 58491049 KHPCYAAZJDBRKG-UHFFFAOYSA-N 420.557 2.179 0 40 HEAB COc1ccc(C(=O)[C@H]2CCCN2C(=O)c2ccc(OCC(N)=O)c(OC)c2)cc1 89438685 UCTSHRSIIBVJST-QGZVFWFLSA-N 412.442 2.055 0 40 HEAB COc1ccc(CNC(=O)[C@@H]2CCCN2C2CCN(CC(F)(F)F)CC2)cn1 89466112 NEGIIHLNYBTZBL-INIZCTEOSA-N 400.445 2.198 0 40 HEAB Cc1ccc(S(=O)(=O)N(C[C@H](O)CNCCCC(=O)O)c2ccc(F)cc2)cc1 95117144 JNULDPQSMODYEJ-GOSISDBHSA-N 424.494 2.145 0 40 HEAB O=C(NC[C@H]1CC(c2ccc(-c3ccccc3)cc2)=NO1)N[C@H]1CCS(=O)(=O)C1 95945376 GFXBMHZBPLKKRO-RBUKOAKNSA-N 413.499 2.333 0 40 HEAB CN1CC2(CCN(C(=O)c3ccncc3)CC2)COc2ccccc2S1(=O)=O 96263468 SMAIXLUHYTXUOK-UHFFFAOYSA-N 401.488 2.017 0 40 HEAB CN(C)[C@H](CNc1c(N2CCN(Cc3ccccc3)CC2)c(=O)c1=O)c1ccccc1 101699597 VPJLMECDYGWJCZ-OAQYLSRUSA-N 418.541 2.320 0 40 HEAB COc1cc(OC)cc(N2C(=O)C[C@H](c3c(C)nn(-c4ccccn4)c3N)C2=O)c1 101713348 KEFIFYKLNYOILZ-MRXNPFEDSA-N 407.430 2.222 0 40 HEAB COc1ccc(NC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)cc1OC 219430204 UFYLYVBIYRODRT-UHFFFAOYSA-N 404.444 2.267 0 40 HEAB C[C@H](C(=O)NCc1nc(-c2ccccc2)no1)N(c1cccc(F)c1)S(C)(=O)=O 220490542 ZHNJZCRKVHIYBO-CYBMUJFWSA-N 418.450 2.347 0 40 HEAB CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCCn1ccnc1 257244530 ILTSDVNSBIYEOW-QFIPXVFZSA-N 408.506 2.096 0 40 HEAB O=C1N(Cc2cccnc2)CCO[C@@]12CN(Cc1ccco1)C[C@@H]2c1cccnc1 306142990 XQBGGIKSYJMMEF-FYYLOGMGSA-N 404.470 2.467 0 40 HEAB O=C(NCc1nnc2n1CC[C@@H](C(F)(F)F)C2)c1ccc(N2CCOCC2)cc1 390832229 YCTLFYFWPWUCOK-CQSZACIVSA-N 409.412 2.169 0 40 HEAB COCCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C 408675321 HMPDHPYGRUDVTI-UHFFFAOYSA-N 410.467 2.466 0 40 HEAB CN(C)c1ccc(CC(=O)N2CCC3(CC2)CO[C@@H](CN2CCOCC2)C3)cc1 585104823 TVQQPYIYNTZHIL-OAQYLSRUSA-N 401.551 2.025 0 40 HEAB Cc1cc(C)nc(Nc2nccnc2[C@@H]2CCCN2C(=O)/C=C/c2ccnn2C)n1 585293118 XGCLGQAQXPORDF-LXXRFIIISA-N 404.478 2.737 0 40 HEAB Cn1cc(C(=O)N2CCCN(c3ccc4nnc(-c5cccc(F)c5)n4n3)CC2)cn1 1775974702 ZUNWSMMMGUIAQS-UHFFFAOYSA-N 420.452 2.016 0 40 HEAB Cc1c(C(=O)NC[C@@H]2CC(=O)N(Cc3ccccc3)C2)nnn1-c1ccc(F)cc1 1888941717 OIVXSPVGXBMSOX-KRWDZBQOSA-N 407.449 2.493 0 40 HEAB O=C([C@@H]1CN(c2ccc3ccc(Br)cc3n2)CCO1)N1CCOCC1 1889148808 SFJKRDDJXRRFLQ-INIZCTEOSA-N 406.280 2.061 0 40 HEAB CCCn1c(=O)c2c(nc3n2CCN3c2ccc(Br)cc2)n(C)c1=O 3015701 ZHBJKQSETMPRKR-UHFFFAOYSA-N 404.268 2.221 0 40 HEAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)NC3CCCC3)n2C)cc1 4735971 MHEOSBJIZKEFKK-CYBMUJFWSA-N 417.535 2.466 0 40 HEAB CC[C@H](C)N(C(=O)COC(=O)Cc1coc2cc(O)ccc12)[C@H]1CCS(=O)(=O)C1 4919775 NMCDVYLAZUGKGF-ZFWWWQNUSA-N 423.487 2.038 0 40 HEAB COc1ccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)cc1 5077942 MQIJMGHTFJKDPY-UHFFFAOYSA-N 413.455 2.327 0 40 HEAB COc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H]2CCS(=O)(=O)C2)cc1 5277707 HFOQRQWGTCIWPX-KRWDZBQOSA-N 407.463 2.429 0 40 HEAB COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc1 5406227 BAJXUWNTCOVEHO-UHFFFAOYSA-N 410.442 2.049 0 40 HEAB Cn1c(=O)n(CC(=O)c2ccccc2)c(=O)c2c1nc1n2CCCN1c1ccccc1 6276404 LGUCKZZMEWJZCX-UHFFFAOYSA-N 415.453 2.321 0 40 HEAB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)cc1S(=O)(=O)N(C)C 6433311 BAWNHWYHEVTETL-ZDUSSCGKSA-N 406.460 2.130 0 40 HEAB CCOc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC 6509609 FQCWTAKMVQRTFO-UHFFFAOYSA-N 408.476 2.362 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(CC)c(=O)c2sccc21 6678936 RRJONDTZUSTEAI-UHFFFAOYSA-N 401.444 2.060 0 40 HEAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)N[C@@H](Cc2ccccc2)C1=O 8746816 WDSRFEQMBWZVFR-UZLBHIALSA-N 422.485 2.013 0 40 HEAB COc1ccc(CNC(=O)[C@@H](C)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1 9094924 XKRPCTPDIMTFDV-GFCCVEGCSA-N 412.895 2.340 0 40 HEAB COCCCNC(=O)C[C@]1(NC(C)=O)C(=O)N(Cc2ccccc2)c2ccccc21 9306360 DDLDATCEFXETSW-HSZRJFAPSA-N 409.486 2.108 0 40 HEAB C[C@H](NC(=O)CSc1ccc2c(c1)OCCO2)c1ccc(S(N)(=O)=O)cc1 9376994 LNZOZCIRZXPWFZ-LBPRGKRZSA-N 408.501 2.075 0 40 HEAB CCc1ccc2c(c1)[C@@]1(SC(NC(C)=O)=NN1C(C)=O)C(=O)N2Cc1cccnc1 9422381 DBCYHSQBDMIROV-OAQYLSRUSA-N 423.498 2.346 0 40 HEAB O=C(c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)N1CCN(c2nccs2)CC1 10269696 WYJJISYTAVTUBM-UHFFFAOYSA-N 422.466 2.495 0 40 HEAB CCOC(=O)c1cccc(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)c1 10441947 IBSMKHRYXATWHM-UHFFFAOYSA-N 420.487 2.272 0 40 HEAB O=S(=O)(NC1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1cccs1 10680520 AVXGHTQXFPCIOV-UHFFFAOYSA-N 400.547 2.021 0 40 HEAB COc1ccc(-c2nnc(CN3c4ccc(S(N)(=O)=O)cc4C[C@H]3C)o2)cc1 12533961 APQFALJQRXXQHB-GFCCVEGCSA-N 400.460 2.344 0 40 HEAB Cc1sc2nc(COC(=O)Cc3nn(C)c(=O)c4ccccc34)[nH]c(=O)c2c1C 12805649 YYOXLYGJWDGETO-UHFFFAOYSA-N 410.455 2.134 0 40 HEAB COc1ccc([C@@H](CNC(=O)CN2CCC[C@@H]2C(N)=O)c2c[nH]c3ccccc23)cc1 12911390 QURYLMGXIKTLDF-DENIHFKCSA-N 420.513 2.374 0 40 HEAB CC(=O)NCCc1ccc(-c2csc(NC(=O)c3nc4nccc(C)n4n3)n2)cc1 12982762 WLDPKCVEYISXGI-UHFFFAOYSA-N 421.486 2.487 0 40 HEAB COc1ccc(-c2cc(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)cn2)cc1 13807135 SBNUTZJDCKZKTF-UHFFFAOYSA-N 404.470 2.268 0 40 HEAB COc1cc(C(C)=O)ccc1OCC(=O)N1CCN(C(=O)c2cccs2)CC1 14241910 VIJYJWCVDYNFNJ-UHFFFAOYSA-N 402.472 2.323 0 40 HEAB C[C@]1(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1(Cl)Cl 15931219 WPMVDZNBMCXSCI-CQSZACIVSA-N 413.273 2.382 0 40 HEAB CCOC(=O)N1CCN(C(=O)COC(=O)Cc2csc(-c3ccsc3)n2)CC1 19173134 ZRSJLSLPBYZXDZ-UHFFFAOYSA-N 423.516 2.258 0 40 HEAB COc1ccc(OC)c([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C)CC2)c1 19589826 APWAFOGSOIGQFU-NRFANRHFSA-N 408.506 2.075 0 40 HEAB CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCC(C(N)=O)CC2)cc1 22627550 XKGOFZBHRARMDN-MRXNPFEDSA-N 415.519 2.490 0 40 HEAB O=C(CNC(=O)c1ccc(Br)o1)NCc1ccc(N2CCCC2)nc1 31315078 PBJOBGBIODIVSN-UHFFFAOYSA-N 407.268 2.084 0 40 HEAB O=C(CCNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)Nc1ccc2c(c1)OCO2 32106213 VLCFSWAUOGNGSD-ZDUSSCGKSA-N 413.405 2.052 0 40 HEAB C[C@@H](NC(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(N)=O)C1CC1 32777625 IESOBCAMYXPXGJ-CQSZACIVSA-N 416.547 2.449 0 40 HEAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 35375285 HLDAZIGKCCKODR-CITAKDKDSA-N 403.482 2.448 0 40 HEAB CCN1CCN(CCCNC(=O)c2ccc(I)cc2)CC1 41443470 VBEMQGHMDUZARN-UHFFFAOYSA-N 401.292 2.049 0 40 HEAB CC(=O)OCC(=O)[C@]1(O)CC[C@]2(O)[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 43722537 YMEARCSRSRFMKW-NFVALVNTSA-N 404.503 2.497 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1ccc(N2CCN(C)CC2)cn1 47553427 IJNPUMFWYDZONJ-UHFFFAOYSA-N 418.501 2.457 0 40 HEAB O=C(CNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1ccccc1 47898717 DCQIJSWVNLNKHK-UHFFFAOYSA-N 401.488 2.230 0 40 HEAB CNC(=O)[C@H]1Cc2ccccc2CN1Cc1nc(COc2ccc(OC)cc2)no1 48289660 YFEQOFSRTKTXMX-LJQANCHMSA-N 408.458 2.330 0 40 HEAB COc1ccc(OC)c(CN(c2cnn(C)c2)S(=O)(=O)N2CCC[C@H](C)C2)c1 48303115 HMNBWAMFIRPDLR-HNNXBMFYSA-N 408.524 2.421 0 40 HEAB COCCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(Cl)cc2F)c1=O 57485945 LMWXQQHNRQFKSI-UHFFFAOYSA-N 411.842 2.302 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N3CCC(C(N)=O)CC3)c2)cc1 67338950 MWJRMTMQPPUYAC-UHFFFAOYSA-N 415.515 2.158 0 40 HEAB O=C(C[C@@H](CN1CCN(c2ccccn2)CC1)C(=O)O)NCc1ccccc1Cl 71284152 RSCYMDPXCCXQSJ-KRWDZBQOSA-N 416.909 2.264 0 40 HEAB NC(=O)C1CCN(CC(=O)NCC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)CC1 101754308 YQFDEDRVVYUQEH-CXTCDGGRSA-N 412.372 2.034 0 40 HEAB O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NCCc1ccc(F)c(Br)c1 102138816 SBGSVXFJKBEKEH-MWDDYTRKSA-N 421.266 2.054 0 40 HEAB CC[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(c1cccc(OC)c1)S(C)(=O)=O 220621817 SMOYPRVUBLENMJ-QGZVFWFLSA-N 420.487 2.285 0 40 HEAB Cc1ccccc1OCCNC(=O)[C@@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1 225130832 PLIGSOKFVREUCB-MRXNPFEDSA-N 406.504 2.353 0 40 HEAB CS(=O)(=O)N[C@H](CC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 225947278 MMBINQJWMUZMGZ-GOSISDBHSA-N 423.485 2.294 0 40 HEAB O=C(NCCC(=O)N1CCC[C@@H]1c1nc(Cc2ccc(F)cc2)n[nH]1)c1cccnc1 257237137 HFHWDUWMGLQGHP-GOSISDBHSA-N 422.464 2.413 0 40 HEAB Cc1nc(C(=O)N2C[C@H]3Cn4c(nnc4C(=O)Nc4ccccc4)C[C@H]3C2)cs1 306128965 HPLYYDCRZNIFQC-KBPBESRZSA-N 408.487 2.240 0 40 HEAB NC(=O)COc1ccc(S(=O)(=O)NC[C@@H](c2ccsc2)c2ccco2)cc1 675007990 KOFDZHMQWFSGRA-INIZCTEOSA-N 406.485 2.316 0 40 HEAB CCc1nc(N2C[C@@H]3CN(C(=O)Cc4ccc(OC)cc4)C[C@H]3C2)nc(O)c1F 1888882123 DFMBCKQRZAEYKS-GJZGRUSLSA-N 400.454 2.030 0 40 HEAB Cn1c(N2C[C@@H]3CN(C(=O)c4ccccc4S(C)(=O)=O)C[C@H]3C2)nc2ccccc21 1888944468 OCVBVSMGRWIQJN-HOTGVXAUSA-N 424.526 2.185 0 40 HEAB O=C(CN1C(=O)S/C(=C2\C(=O)Nc3ccccc32)C1=O)Nc1ccc2c(c1)OCO2 1102267 QEJFTJYTBMQYRB-MSUUIHNZSA-N 423.406 2.413 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)CSc2nnc3sc4ccccc4n23)cc1 2060251 MVWAEAYLWOUWMG-UHFFFAOYSA-N 419.513 2.322 0 40 HEAB COc1ccc(S(=O)(=O)Oc2cc(C(=S)N3CCOCC3)ccc2OC)cc1 2142308 XFCQADUFSNPJNE-UHFFFAOYSA-N 423.512 2.479 0 40 HEAB COC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(OC(C)=O)c(OC)c1 2251283 QJYKSDGDVKZCRK-HWPZZCPQSA-N 404.444 2.442 0 40 HEAB O=C(COc1nc2ccccc2nc1N1CCOCC1)N1CCc2ccccc2C1 3371919 LJSNHXYXHPBHLK-UHFFFAOYSA-N 404.470 2.430 0 40 HEAB Cc1cc(C)cc(-n2c(SCC(=O)N3CCOCC3)nc3c(c2=O)SCC3)c1 4358833 RKJZHOWZZIPEDA-UHFFFAOYSA-N 417.556 2.448 0 40 HEAB CCn1c(CNC(=O)c2ccco2)nnc1SCc1nc2ccccc2c(=O)[nH]1 4735919 CVWNNUZTIWQGBM-UHFFFAOYSA-N 410.459 2.350 0 40 HEAB COc1ccc(C(=O)OCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)cc1 5115712 PLHJMPQWUDYOLI-KRWDZBQOSA-N 409.504 2.200 0 40 HEAB CCOc1ccc2c(c1)n(CN1CCC[C@H](O)C1)c(=S)n2CN1CCC[C@@H](O)C1 7109720 PATYJBMIANBGNX-SJORKVTESA-N 420.579 2.399 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)C(=O)OC 7403623 DCIHDCNIYHHYDD-KDOFPFPSSA-N 410.536 2.487 0 40 HEAB COc1ccc(C(=O)N[C@H](CN(C)C)c2ccccc2)cc1S(=O)(=O)NC1CC1 7818171 OPPMZYGHMDSNPK-GOSISDBHSA-N 417.531 2.169 0 40 HEAB C[C@@]1(c2ccco2)NC(=O)N(CC(=O)N2CCS[C@H]2c2ccccc2F)C1=O 8546677 WVFBWSFROVIVQS-LPHOPBHVSA-N 403.435 2.460 0 40 HEAB COc1ccc(CC(=O)Nc2nnc(SCC(=O)NC3=NCCS3)s2)cc1 9369131 YXAAWCMTCKRIER-UHFFFAOYSA-N 423.545 2.039 0 40 HEAB CC(=O)Nc1nnc(SCC(=O)NC2=NN=C(c3ccccc3)CS2)s1 9667795 SIIVVRKEAFHAKO-UHFFFAOYSA-N 406.518 2.212 0 40 HEAB CCOC(=O)c1c(NC(=O)CSc2n[nH]c(=O)n2C2CC2)sc(C(C)=O)c1C 9779349 AKNDICMFQUATFH-UHFFFAOYSA-N 424.504 2.386 0 40 HEAB O=S(=O)(NCc1nnnn1-c1cccc(F)c1)c1ccccc1C(F)(F)F 10594590 SJZFZMDWDOJXFB-UHFFFAOYSA-N 401.345 2.299 0 40 HEAB CC(C)n1c2c(=O)n(C)c(=O)n(C)c2n2c(-c3ccc(Br)cc3)nnc12 10968099 CAURJMJJBCZILE-UHFFFAOYSA-N 417.267 2.092 0 40 HEAB COC(=O)c1ccc(NC2=CC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 11613111 JEKDQANYPCDJTJ-UHFFFAOYSA-N 410.426 2.398 0 40 HEAB Cc1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)cc1C 11858178 NDEVQMWYDNWHMN-AWEZNQCLSA-N 408.501 2.417 0 40 HEAB C[C@@H](NC(=O)CN1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2)c1cccs1 12085601 VCQNSONCIWRKBL-SZNDQCEHSA-N 412.515 2.490 0 40 HEAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 12409032 CDRBFINKRNDMLI-OXQOHEQNSA-N 405.454 2.421 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)cc1 12788473 CWIKFUCXKYDQKT-UHFFFAOYSA-N 418.519 2.206 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)CNC(=O)c2ccc(Br)cc2)C1 13076333 PVGLEGXVEGMXCZ-BETUJISGSA-N 411.296 2.227 0 40 HEAB Cc1cc(N2C(=O)C[C@H](Sc3ccc(NC(=O)CCC(=O)O)cc3)C2=O)no1 13578987 HZUSOIMKRWTVEW-ZDUSSCGKSA-N 403.416 2.211 0 40 HEAB CN(C)c1ccc(NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)cc1 13724655 MGSFNGSPZMIXQI-INIZCTEOSA-N 402.520 2.440 0 40 HEAB Cc1ccc(C)c(NC(=O)Cn2c(=O)n(Cc3nc(C)no3)c(=O)c3ccccc32)c1 15722129 LDGCMKYNFJNUEN-UHFFFAOYSA-N 419.441 2.158 0 40 HEAB C[C@@H]1CN(CC(=O)N2CCC(c3nc4ccccc4cc3C(N)=O)CC2)C[C@@H](C)O1 19497404 WVCHEBCDOGJKSM-HZPDHXFCSA-N 410.518 2.149 0 40 HEAB CN1C[C@H](C(=O)N2CCO[C@H](c3nc(-c4cccc(C(F)(F)F)c4)no3)C2)CC1=O 19587333 UYZRHNQWAFLQRV-OCCSQVGLSA-N 424.379 2.134 0 40 HEAB CNc1ncccc1CN1C[C@@H](c2ccc(F)c(F)c2)[C@@]2(COCCC(=O)N2)C1 19592065 ISBLURHAWFQDER-KKSFZXQISA-N 402.445 2.276 0 40 HEAB Cn1c(O)nc(C(=O)NC[C@H](c2ccccc2Cl)N2CCCCCC2)cc1=O 19714473 LUKOIYFOGYATHO-QGZVFWFLSA-N 404.898 2.486 0 40 HEAB Cc1nn2c(NC(=O)CSCC(=O)Nc3ccc(Cl)cc3)csc2nc1=O 20721788 BNAMUEQWDMLFDJ-UHFFFAOYSA-N 423.907 2.423 0 40 HEAB CCc1nc2sc([C@H](c3cccc(F)c3)N3CCN(C(C)=O)CC3)c(O)n2n1 22855110 PXYFFTKDTTVFKS-INIZCTEOSA-N 403.483 2.451 0 40 HEAB CN1C(=O)[C@@H](C(=O)N2CCN(c3ccccn3)CC2)[C@@H]2C[C@@]1(C)Oc1ccccc12 23140162 RZTXNSAWZSJWCV-DHJUGAMNSA-N 406.486 2.101 0 40 HEAB COc1ccc(Nc2nc(N3CCOCC3)nc(N3C[C@H](C)O[C@H](C)C3)n2)cc1 28218715 PIMBPQQIPTUBRF-GASCZTMLSA-N 400.483 2.074 0 40 HEAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)CCC2=O)cc1 29764939 FBEDDSPZUXACJM-HUUCEWRRSA-N 421.519 2.116 0 40 HEAB CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(c5cc(C)on5)C(=O)[C@@H]24)O3)c1 42711819 BHVPIWQSEUYNDZ-BREDGVMVSA-N 423.425 2.085 0 40 HEAB O=C(Cn1nc2c(Oc3ccccc3)nccn2c1=O)Nc1ccc2c(c1)OCCO2 49008204 UJGVEXJIMOXGRB-UHFFFAOYSA-N 419.397 2.093 0 40 HEAB CS(=O)(=O)c1cnc(-c2ccncc2)nc1[C@H]1CCCN(C(=O)c2ccccn2)C1 72335805 BIIQWXWQZRBMES-INIZCTEOSA-N 423.498 2.357 0 40 HEAB CNc1ncc(C(=O)N[C@H]2CCc3ccc(S(=O)(=O)NC4CCCC4)cc32)cn1 72345792 VACJPHWLFDGVAD-SFHVURJKSA-N 415.519 2.157 0 40 HEAB COCCc1ncc(CN2CCC[C@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cn1 72393030 UNDGONVJQFXDRT-SFHVURJKSA-N 406.490 2.190 0 40 HEAB COC(=O)c1ccc(C(=O)N2CCC(c3nn(C)c(=O)n3-c3ccccc3)CC2)cc1 77135584 BADZTGVRUNIXTL-UHFFFAOYSA-N 420.469 2.377 0 40 HEAB O=C(CNC(=O)c1cc2cc(I)ccc2[nH]1)NCc1ccco1 89797793 YPABRQYRPGEKLG-UHFFFAOYSA-N 423.210 2.412 0 40 HEAB CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1cccc(C(=O)N2CCC[C@@H](O)C2)c1 95465540 PCNOLODBLWEXME-MJGOQNOKSA-N 413.474 2.270 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21)Nc1ccc(F)cc1 95481489 BWHGNSYALJOVLF-JKSUJKDBSA-N 401.785 2.411 0 40 HEAB CCc1ccc(NC(=O)Cn2nc3n(c2=O)CCN(Cc2ccccc2F)C3=O)cc1 98213083 WAYIUBZGNCRTLN-UHFFFAOYSA-N 423.448 2.041 0 40 HEAB CC[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)NCCc1ccccc1 139113276 BHGPABDNTNVCEV-DLBZAZTESA-N 423.517 2.324 0 40 HEAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(C)(=O)=O)c(C)c1 222476824 NDIWQRFSMWKMSF-UHFFFAOYSA-N 419.503 2.019 0 40 HEAB COc1ccc(N2C[C@H]3C[C@]3(C(=O)Nc3ccc(OC)c(OC)c3)S2(=O)=O)cc1 260828915 FKTNYSLKYLWHOW-XCLFUZPHSA-N 418.471 2.260 0 40 HEAB COC[C@@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 408620034 JBKYLWCAAZURNX-QGZVFWFLSA-N 420.531 2.346 0 40 HEAB Cc1ccc2c(c1)CC[C@H]2NS(=O)(=O)c1cccc(S(=O)(=O)NC2CC2)c1 509800838 ACYCVFTUCYLBDB-LJQANCHMSA-N 406.529 2.402 0 40 HEAB O=C(N[C@H]1CS(=O)(=O)C[C@@H]1NCc1ccccc1Cl)C(Cl)(Cl)Cl 575421064 MUOBQWGFPQIWDU-QWRGUYRKSA-N 420.145 2.082 0 40 HEAB O=C([C@@H]1CCS(=O)(=O)C1)N1CCC(c2nccc(-c3cccc(F)c3)n2)CC1 1557700070 WGFCKZBITNSWCG-MRXNPFEDSA-N 403.479 2.423 0 40 HEAB O=C([C@H]1COc2ccccc2O1)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1 1776008101 YPPYHSMMKHAVLX-OAHLLOKOSA-N 407.348 2.116 0 40 HEAB CC(C)NC(=O)N1C[C@@H]2CC[C@H](CNC(=O)CN(C)C(C)C)N2Cc2ccccc21 2055747060 BDVNIHROKQRTDB-UXHICEINSA-N 415.582 2.414 0 40 HEAB CCc1ncnc(N2CCN(c3ccc(=O)n(Cc4ccc(F)cc4)n3)CC2)c1F 2298071708 DCHVVGLDUNRXKK-UHFFFAOYSA-N 412.444 2.249 0 40 HEAB Cc1cc([C@H]2c3c(n(C)c(=O)n(C)c3=O)N=C3c4ccccc4C(=O)[C@H]32)cc(C)c1O 822823 OCDPRNTWJSITFA-SJORKVTESA-N 415.449 2.485 0 40 HEAB COc1cccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccccc2)c1 1067801 NSHGTYPCEARWOW-UHFFFAOYSA-N 401.426 2.351 0 40 HEAB biogenic Cn1c(=O)c2c(nc(SCc3ccccn3)n2Cc2ccccc2F)n(C)c1=O 1075091 XHXYJZPTTQTXHJ-UHFFFAOYSA-N 411.462 2.308 0 40 HEAB Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](C)[C@H](c2ccccc2)N2CCOCC2)cc1 3202193 GPAOJILOQKOBDM-FXAWDEMLSA-N 417.531 2.445 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc4c(c3)CCC4)CC2)cc1 3278921 MKWAMEPZBUAIHR-UHFFFAOYSA-N 414.527 2.396 0 40 HEAB O=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)NC(=O)NC1CCCCC1 3362232 SESMWYBOBPZOCL-OAHLLOKOSA-N 405.476 2.191 0 40 HEAB CCCCNC(=O)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1 4519632 QIYVTPYTPRKZSM-INIZCTEOSA-N 412.508 2.435 0 40 HEAB CCOC(=O)N1CCN(C(=O)CSc2nc3ccccc3c(=O)n2C(C)C)CC1 7236819 JYDPMWYAVRQOJB-UHFFFAOYSA-N 418.519 2.370 0 40 HEAB CC(=O)N1CCC(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)CC1 8339333 CYMSMNMJPOKBDH-UHFFFAOYSA-N 413.927 2.322 0 40 HEAB Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3c2cnn3C)cc1 8592168 QPBIIPNXYSATGJ-UHFFFAOYSA-N 403.442 2.141 0 40 HEAB CCOC(=O)c1cc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n[nH]1 8611066 XGFVZKODEAZPEE-UHFFFAOYSA-N 412.899 2.059 0 40 HEAB COc1ccc(N([C@H](C)C(=O)NCCCOC(C)C)S(C)(=O)=O)cc1Cl 10357037 LUWXHXZSHWQQBI-CYBMUJFWSA-N 406.932 2.434 0 40 HEAB Cc1cc2ccccc2n2c(=O)n(C[C@@H](C)NC(=O)c3ccc(C(N)=O)cc3F)nc12 12146407 CHVXDMLCNKNCAP-CYBMUJFWSA-N 421.432 2.014 0 40 HEAB CCc1c(C)noc1-c1cnc(N2CCC(C(N)=O)CC2)nc1-c1cnc(C)cn1 12156360 XVVYDTXGUNFTQN-UHFFFAOYSA-N 407.478 2.470 0 40 HEAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1cc(F)cc(F)c1 12537435 HFCLKKAQSWOBTM-LJQANCHMSA-N 417.412 2.030 0 40 HEAB C[C@@H](NC(=O)c1ccccc1Cl)C(=O)O[C@H](C)C(=O)Nc1ccc(C(N)=O)cc1 12917413 ZWJGPYAWRZVHSO-VXGBXAGGSA-N 417.849 2.128 0 40 HEAB C[C@@H]1CCCC[C@H]1NC(=O)CNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13235206 IYARUPHWSPUIMO-QBIMZIAESA-N 400.479 2.158 0 40 HEAB COc1cc(/C=c2\sc3nnc(Cc4ccccc4)n3c2=O)cc(OC)c1OC 13547530 TWIXBQOJRJVMJB-BOPFTXTBSA-N 409.467 2.315 0 40 HEAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)N1CCN(Cc2ccccc2)CC1 13690672 SXJBAZMLZUPQGS-UHFFFAOYSA-N 418.497 2.066 0 40 HEAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(c2ncnc3c2cnn3C)CC1 14303376 IKNIKPXYUKDJIP-INIZCTEOSA-N 400.870 2.053 0 40 HEAB COc1c(C)cnc2c1c(=O)n(CC(=O)Nc1ccc(C(F)(F)F)cc1)c(=O)n2C 15880288 PIOINANLINBMLX-UHFFFAOYSA-N 422.363 2.070 0 40 HEAB CN(C)C(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 16013549 IHRUVEFASUQNIT-UHFFFAOYSA-N 401.488 2.425 0 40 HEAB CC(=O)N1CCC(C(=O)N2CC[C@@H](C(=O)c3cnn(-c4ccc(C)cc4)c3N)C2)CC1 19213154 LHXNUQGMTURCGC-GOSISDBHSA-N 423.517 2.053 0 40 HEAB CC(=O)N1C(=O)[C@]2(N=C(N)NC(Nc3cccc(C(F)(F)F)c3)=N2)c2ccccc21 19321146 OFNGGMMPGNUHAW-SFHVURJKSA-N 416.363 2.137 0 40 HEAB C[C@@H]1CCCCN1C(=O)CN1C(=O)N2CCN=C2c2cnn(-c3ccc(F)cc3)c21 19496296 ZKVYXTSGNIXNLU-CQSZACIVSA-N 410.453 2.415 0 40 HEAB Cc1n[nH]c(C)c1CCC(=O)N1CCC(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1 19578871 SVZCVWZMYGGNFI-UHFFFAOYSA-N 410.474 2.412 0 40 HEAB COc1nn(C)cc1C(=O)Nc1nnc(SCC(=O)Nc2cccc(F)c2)s1 21011176 BSGIROMLGUJYDH-UHFFFAOYSA-N 422.467 2.402 0 40 HEAB Cc1nc(C(=O)Nc2nc(CN3CCOCC3)cs2)nn1-c1ccc(F)cc1 22701879 WVFRJVNRGUSNMB-UHFFFAOYSA-N 402.455 2.256 0 40 HEAB CCS(=O)(=O)c1ncc(Br)c(C(=O)Nc2ccc(OC)cc2)n1 27743813 OCHYDKYEAWHPOI-UHFFFAOYSA-N 400.254 2.294 0 40 HEAB CCC(CC)[C@@H](CNS(=O)(=O)c1ccc2oc(=O)ccc2c1)N1CCOCC1 32808796 KCOGXDOEQRTIDO-GOSISDBHSA-N 408.520 2.208 0 40 HEAB O=C([C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCCC1 35388288 VILJPQJSUCKFMQ-NRFANRHFSA-N 413.543 2.357 0 40 HEAB COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@H]4C)[nH]c(=O)c32)cc1 40389039 KCEQKQMJBKZOIP-DOMZBBRYSA-N 411.462 2.222 0 40 HEAB O=C(Cn1cc(S(=O)(=O)N2CCCCC2)ccc1=O)Nc1ccc(Cl)cc1 49410466 JLGQXQNBRUXSME-UHFFFAOYSA-N 409.895 2.315 0 40 HEAB O=C(CCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)N[C@H]1CSC[C@@H]1O 54360994 QPOKCRFDNCYMOW-JNCUSGHUSA-N 412.920 2.359 0 40 HEAB Cc1ccc(F)cc1-n1ccn(CC(=O)NCc2ccccc2Cl)c(=O)c1=O 67320199 WJRDWLNFUYITBA-UHFFFAOYSA-N 401.825 2.417 0 40 HEAB Cc1ccnc([C@@H](NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)C2CC2)n1 95448325 CWCFZMYZVKBORO-YWZLYKJASA-N 408.458 2.177 0 40 HEAB CCOCCO[C@@H](C)C(=O)NCc1ccc(N(C)C(=O)[C@@H](C)OCCOCC)cc1 95451333 BHLREROCOQAMRA-ZWKOTPCHSA-N 424.538 2.149 0 40 HEAB Cc1ccc(C(=O)N2CCC[C@]3(C(=O)NCC4CC4)CN(c4ncccn4)C[C@@H]3C2)o1 96251351 BGFZPHLYXJHEKQ-MBSDFSHPSA-N 423.517 2.263 0 40 HEAB COCCn1/c(=N/C(=O)c2ccc(C)cc2)sc2cc(S(N)(=O)=O)ccc21 100872877 DXZVAIAAWIRYOT-ZZEZOPTASA-N 405.501 2.046 0 40 HEAB CCOc1ccc(N([C@@H](CC)C(=O)Nc2ccccc2C(N)=O)S(C)(=O)=O)cc1 220675377 FCRSASFDILBQES-SFHVURJKSA-N 419.503 2.368 0 40 HEAB COCCNS(=O)(=O)c1ccc(OCC(=O)N(C)c2ccc(C)c(C)c2)cc1 222744942 HEZDUJXIMYUWBB-UHFFFAOYSA-N 406.504 2.270 0 40 HEAB CCc1cc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)ccc1OC 223688676 HBTLNEKIRDKFSC-UHFFFAOYSA-N 417.531 2.446 0 40 HEAB Cc1ccc(-c2noc(CNC(=O)CN(Cc3ccccc3)S(C)(=O)=O)n2)cc1 224743272 LALDWXPZOPLRDM-UHFFFAOYSA-N 414.487 2.123 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)(C)C)s1 225052221 LIUDUHJRJSRUSM-UHFFFAOYSA-N 411.509 2.216 0 40 HEAB O=C(C1=NO[C@H]2CCC3(CCN(Cc4ccc5cn[nH]c5c4)CC3)[C@@H]12)N1CC(F)C1 306137034 QJQBTNQVIYMCOD-RBUKOAKNSA-N 411.481 2.490 0 40 HEAB NC(=O)c1cccc(NC(=O)N2CCC[C@@H](S(=O)(=O)Nc3ccccc3)C2)c1 584908491 UTTZLRXHKWHXCE-QGZVFWFLSA-N 402.476 2.224 0 40 HEAB Cc1nc(Nc2nnc(C)s2)cc([C@@H]2CCCN2C(=O)/C=C/c2ccnn2C)n1 585292818 SMTRCZAIDAAWKJ-MOEXGYKKSA-N 410.507 2.799 0 40 HEAB COc1ccc2[nH]cc(CC(=O)N[C@@H](C)CN3CCN(c4ccccn4)CC3)c2c1 605137292 SOAJLBCNZGGBJS-KRWDZBQOSA-N 407.518 2.441 0 40 HEAB CN(C)CC(=O)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1 643574990 HKOKQACDMDLAPT-UHFFFAOYSA-N 403.567 2.214 0 40 HEAB Cc1nccc(N2CCC3(CC2)OC(=O)N2CCN(C(=O)c4ccccc4)C[C@H]23)n1 1549160819 BIYAQPKTZXIGKL-SFHVURJKSA-N 407.474 2.101 0 40 HEAB O=C(c1cccc2c1OCCO2)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1 1775973957 UKLOBGCJPMWHLC-UHFFFAOYSA-N 407.348 2.361 0 40 HEAB CCOc1cc(C2C(C(=O)OC)=CN(C[C@H]3CCCO3)C=C2C(=O)OC)ccc1O 729536 NZVMZTJZEPCQRB-OAHLLOKOSA-N 417.458 2.483 0 40 HEAB Cc1cccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(C)(=O)=O)c1 916522 WQSINHQBHBSWJV-UHFFFAOYSA-N 405.495 2.249 0 40 HEAB COC(=O)c1sc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(C(N)=O)c1C 2729629 BUZIISJQJCRPIE-UHFFFAOYSA-N 408.432 2.220 0 40 HEAB Cc1cnc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cn1 3217282 GLSSFLNMIXYCKA-UHFFFAOYSA-N 424.379 2.436 0 40 HEAB COc1ccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(C)(=O)=O)cc1 9380906 RVOBAJYMPZZARO-GOSISDBHSA-N 423.516 2.177 0 40 HEAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1 9427815 OWSGTVKGWKCPBB-UHFFFAOYSA-N 422.463 2.088 0 40 HEAB COc1ccc(CCC(=O)Nn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1 10251856 UHQQHODQSNMPBO-UHFFFAOYSA-N 407.405 2.433 0 40 HEAB CC1CCN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(OCC(=O)O)cc2)C3)CC1 12184828 RCFXZTDIZWUFGC-UHFFFAOYSA-N 412.490 2.028 0 40 HEAB O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)c1ccc(Cl)cc1 12626879 HUKYSJBIPLUYEF-UHFFFAOYSA-N 408.907 2.432 0 40 HEAB C[C@]1(c2ccccc2)NC(=O)N(CN2CCC(NC(=O)c3ccccc3)CC2)C1=O 13007995 UVGOVOWPYRRSKZ-HSZRJFAPSA-N 406.486 2.306 0 40 HEAB COc1cccc(N2C[C@H](C(=O)NCCNC(=O)c3ccc(Cl)cc3)CC2=O)c1 13019666 HNFXRYQHHOKLOX-OAHLLOKOSA-N 415.877 2.248 0 40 HEAB Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@H]3C=CS(=O)(=O)C3)c(C)c12 13629927 JMANVEYHNQZFRO-ZDUSSCGKSA-N 401.440 2.434 0 40 HEAB C[C@H](OC(=O)CNC(=O)c1ccc2ccccc2c1)C(=O)NC(=O)NC1CCCC1 16714516 ANTINVXQVGFWGY-AWEZNQCLSA-N 411.458 2.270 0 40 HEAB O=C(c1ccc(F)cc1)N1CCc2nc([C@@H]3CCCN3C(=O)C3CC3)[nH]c(=O)c2C1 19332065 VAWHFXHKABBRCZ-SFHVURJKSA-N 410.449 2.181 0 40 HEAB COc1cc(CC(=O)N2CCC[C@H]2c2nc(C)c(C)c(=O)[nH]2)cc(OC)c1OC 19555449 NZXLLXPRDLQUGP-HNNXBMFYSA-N 401.463 2.319 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19909369 XWIFRLHIFFDHOT-UHFFFAOYSA-N 404.488 2.239 0 40 HEAB C[C@H]1CCCc2sc3ncn4nc(C(=O)NCCCN5CCOCC5)nc4c3c21 20533365 KTIUOROGKQIHAB-ZDUSSCGKSA-N 414.535 2.231 0 40 HEAB COc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)cc1OC 21726530 NKBLKZKBPPTBLF-AWEZNQCLSA-N 419.445 2.418 0 40 HEAB COc1ccccc1NC(=O)Cc1noc(Cn2ncc(Cl)c(Cl)c2=O)n1 22367761 PZEVXOXKHXCSJZ-UHFFFAOYSA-N 410.217 2.171 0 40 HEAB CC(=O)N[C@@H](CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1cccs1 29717210 NFBOYSYIQHYSAS-IBGZPJMESA-N 401.532 2.464 0 40 HEAB O=C1CN(c2ccc(NC(=O)Cc3csc(Cc4ccccc4)n3)cn2)CCN1 31717496 WOTTVNSOKAMZFD-UHFFFAOYSA-N 407.499 2.246 0 40 HEAB Cc1nc2ccc(C(=O)N3CCN(CC(=O)N4CCCCCC4)CC3)cc2nc1C 35336406 FJGFOLKJQQBFOD-UHFFFAOYSA-N 409.534 2.407 0 40 HEAB O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cnc2nc(O)[nH]c(=O)c2c1 40118666 QLJRYVOLGVYXHO-UHFFFAOYSA-N 413.865 2.072 0 40 HEAB NS(=O)(=O)c1ccc(CNC(=O)Cn2ccc3c(Br)cccc32)cc1 40266504 KPZHKXKOFOGORH-UHFFFAOYSA-N 422.304 2.368 0 40 HEAB COc1cccc(CNC(=O)CCn2nc(-c3ccc4c(c3)OCO4)ccc2=O)c1 41253838 WQDRWKYOAGEHHL-UHFFFAOYSA-N 407.426 2.354 0 40 HEAB CCc1nc(-c2ccc(N3CCN(C(=O)Cn4cnc5ccccc54)CC3)nc2)no1 44094845 BCSWCTDBHAEBDR-UHFFFAOYSA-N 417.473 2.393 0 40 HEAB COCC(=O)N1CCC[C@H]1c1nc(C)c2c(n1)N(Cc1ccc(OC)cc1)C(=O)C2 72371902 IDMIFZGBIQAWIP-SFHVURJKSA-N 410.474 2.193 0 40 HEAB C[C@H]1C[C@H]1C(=O)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)c2ccccc2F)C3)C1 72399122 LGDYXTVNKUNWID-GRDNDAEWSA-N 424.476 2.079 0 40 HEAB COc1cc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(C)=O)ccc1O 96012513 MVCBKQSNVKHYRX-QGZVFWFLSA-N 403.460 2.470 0 40 HEAB O=C(Nc1cccc2cccnc12)C1CCN(c2cc(-n3cncn3)ncn2)CC1 96105237 DJYODLNGXZCZED-UHFFFAOYSA-N 400.446 2.461 0 40 HEAB CN(C)C[C@H]1O[C@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)CC[C@@H]1O 96296061 PBPNJONBMNICGS-ACIOBRDBSA-N 414.550 2.009 0 40 HEAB biogenic,in-vitro COCCCNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1 113937889 MTZGDQQDZIQCJL-UHFFFAOYSA-N 422.503 2.052 0 40 HEAB O=C(COc1ccccc1F)N1CCN(c2nccn3nc4c(c23)CCCC4)CC1 225741980 GFWVXNUCHLLYEI-UHFFFAOYSA-N 409.465 2.475 0 40 HEAB S=C(NCc1ccc2c(c1)OCO2)Nc1nc(Cl)cc(N2CCOCC2)n1 226013763 KVUQGOGPMHGOCJ-UHFFFAOYSA-N 407.883 2.182 0 40 HEAB Cc1cccn2cc(Cc3nc(-c4cccc([C@]5(C)NC(=O)NC5=O)c4)no3)nc12 546364407 YSKUYSWUXSAMCH-NRFANRHFSA-N 402.414 2.338 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N(Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)c1 575425520 ZKVIVEAVJNYBSD-MRXNPFEDSA-N 423.512 2.205 0 40 HEAB CN(CCc1ccccc1)C[C@@]1(O)CN(C(=O)Cc2ccc(Cl)cc2)CC[C@@H]1O 643550626 REUDWXRLVOVQQP-JTHBVZDNSA-N 416.949 2.381 0 40 HEAB Cc1ccc(Br)c2[nH]c(C(=O)N(C)C[C@@H](O)CN3CCOCC3)cc12 1630738654 AUUAYZQNUPVXFM-CYBMUJFWSA-N 410.312 2.004 0 40 HEAB Cc1nnc2ccc(N3C[C@H]4CN(C(=O)c5ccc(OC(C)C)cc5)C[C@H]4C3)nn12 1888903749 OVZIHMSPNPOUTI-HDICACEKSA-N 406.490 2.428 0 40 HEAB Cc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(C)(=O)=O)cc1 916497 XVACASSQGZSJKA-UHFFFAOYSA-N 405.495 2.249 0 40 HEAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)c1cccc(Cl)c1 3452524 MSMCOCUFKXQJFX-NSHDSACASA-N 406.847 2.193 0 40 HEAB COCCCNC(=S)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 4133290 OEMGYKJXGZJCAU-SFHVURJKSA-N 419.547 2.429 0 40 HEAB COC(=O)[C@@H](C)n1c(=O)c2c(nc3n(-c4cc(C)cc(C)c4)c(C)c(C)n23)n(C)c1=O 4250779 DLVCHRZIRCPDIC-OAHLLOKOSA-N 423.473 2.106 0 40 HEAB Cc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCCC(C)C)c2ccco2)cc1 4519004 AUNMDGPZYRGGCX-GOSISDBHSA-N 406.504 2.382 0 40 HEAB O=C(COCC(=O)N1CCc2ccccc2C1)N1CCN(c2ccccc2F)CC1 4704284 KRVRLIMXZNMORO-UHFFFAOYSA-N 411.477 2.076 0 40 HEAB C[C@H]1CCCN(C(=O)CSc2nc3ccccc3n2CC(=O)N2CCOCC2)C1 4859240 QVHVHQJPPKDJON-INIZCTEOSA-N 416.547 2.246 0 40 HEAB C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)N[C@H](C)c1ccccc1 5270694 GIZURLKMNRNZAP-HLLBOEOZSA-N 423.469 2.150 0 40 HEAB CCc1ccc(CN(C)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)cc1 6652739 PDWKBUOXKRXRBD-UHFFFAOYSA-N 420.513 2.055 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sccc3C(N)=O)CC2)cc1 7599959 PTZCUKXOIIUBRP-UHFFFAOYSA-N 407.517 2.195 0 40 HEAB O=C(CSc1nc(-c2cccs2)n[nH]1)NC(=O)[C@@H]1COc2ccccc2O1 8230797 PIIBDXIPBHTQST-LBPRGKRZSA-N 402.457 2.108 0 40 HEAB COc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(C)c(C)c3)c2N)c(OC)c1 9226855 FJSDMMYGLWANJS-UHFFFAOYSA-N 424.461 2.385 0 40 HEAB Cc1cc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c(C)n1C[C@H]1CCCO1 9704284 PXLHNNYIVXFBLV-MRXNPFEDSA-N 423.469 2.489 0 40 HEAB COc1ccc(CCNC(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)cc1OC 10039927 DRZWBBSCFHGLAV-HNNXBMFYSA-N 406.504 2.038 0 40 HEAB Cc1ccc(C)c(NC(=O)COC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c1 10055813 FGWIGUVSNYSFKV-UHFFFAOYSA-N 401.463 2.286 0 40 HEAB CCCCOC(=O)c1ccc(NC(=O)C[C@@H]2SC[C@@H](C(=O)OCC)NC2=O)cc1 10385020 UULUDGTVAZNTNV-HOTGVXAUSA-N 422.503 2.135 0 40 HEAB COc1ccc(CC[C@@]2(C)NC(=O)N(Cc3cc(=O)n4ccccc4n3)C2=O)cc1 11517604 DXEUVNGMDOOXQM-JOCHJYFZSA-N 406.442 2.146 0 40 HEAB CC(=O)N1CC2(CCN(C(=O)CN(C)C(=O)c3ccco3)CC2)Nc2ccccc21 12086147 GJKCQNVARFGIAO-UHFFFAOYSA-N 410.474 2.191 0 40 HEAB CSc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2 13460300 OMBYHWXRKTWQJA-UHFFFAOYSA-N 421.456 2.188 0 40 HEAB COC(=O)c1c(NC(=O)C2CCN(S(C)(=O)=O)CC2)sc2c1CCCC2 13704872 ATLBKKKAJNILQY-UHFFFAOYSA-N 400.522 2.024 0 40 HEAB CC1(C)OC(=O)C[C@H]1C(=O)N1CCC[C@@H]([C@@H]2C[C@H](C(F)(F)F)n3ncnc3N2)C1 19460432 JZKNDBTVAFAERV-MROQNXINSA-N 415.416 2.146 0 40 HEAB COCCn1nnnc1[C@H](c1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1 19593957 WXJNIZKPRZSGTG-NRFANRHFSA-N 410.497 2.366 0 40 HEAB C[C@@H](CNC(=O)c1cccn(CC(=O)Nc2ccc(F)cc2)c1=O)N1CCCCC1 19750174 DICHTVJALDALQJ-INIZCTEOSA-N 414.481 2.230 0 40 HEAB O=C(CN1CCN(C(=O)CC[C@@H]2Cc3ccccc3NC2=O)CC1)Nc1ccccc1 27129010 UYSZEHVLRHZFMT-LJQANCHMSA-N 420.513 2.361 0 40 HEAB COc1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc(OC)c1C 27494981 QTLAOHCYLLOFJR-UHFFFAOYSA-N 420.487 2.285 0 40 HEAB COc1cccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2ccncc2)c1 35291629 JPPXBRQMFSMMDB-UHFFFAOYSA-N 411.487 2.289 0 40 HEAB COc1ccc(CN(C)C(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)cc1OC 38773037 VYUGYJKPMQIKHN-UHFFFAOYSA-N 421.519 2.219 0 40 HEAB Cc1ccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1S(C)(=O)=O 44311954 BDQSAWLRYPMCAX-UHFFFAOYSA-N 400.378 2.184 0 40 HEAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N3CCCC[C@@H]3CN(C)C)c2)C[C@@H](C)O1 58202182 RXDCWVDKTHFECC-ZHALLVOQSA-N 423.579 2.041 0 40 HEAB COc1ccc(CCNC(=O)C(=O)NCCOc2ccc(Cl)cc2)cc1OC 59483868 IJZQKTFSUJCFSD-UHFFFAOYSA-N 406.866 2.211 0 40 HEAB CN1C(=O)NC2(CCN(C(=O)Cc3coc(-c4ccc(Cl)cc4)n3)CC2)C1=O 95407656 QFNXKYNFUQUGRS-UHFFFAOYSA-N 402.838 2.080 0 40 HEAB COc1ccc(CN2C(=O)N[C@@H](CC(=O)Nc3nc(C)c(C)s3)C2=O)cc1OC 96117292 DKUIPRGGRHHNEC-ZDUSSCGKSA-N 418.475 2.226 0 40 HEAB CN(C)[C@H](CNc1c(N2CCN(c3ccc(F)cc3)CC2)c(=O)c1=O)c1ccco1 101695363 PHSPRPNZFSYJNR-QGZVFWFLSA-N 412.465 2.056 0 40 HEAB CN(CCNC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O)c1ccccc1 222745528 NYKIHJCNFAMSNZ-UHFFFAOYSA-N 409.939 2.354 0 40 HEAB COc1cccc(OCCNS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)c1 224377663 FCMPMOCJPNBYAW-UHFFFAOYSA-N 420.487 2.188 0 40 HEAB COc1cc(C(=O)N2CCC[C@@H](CC(=O)NCc3nonc3C)C2)c2ccccc2n1 257240844 HVJTWMMBXNIMQU-HNNXBMFYSA-N 423.473 2.494 0 40 HEAB Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)CCn3cnc4ccccc43)C2)ncn1 257272442 NCLGWAOXGAQINJ-JOCHJYFZSA-N 408.506 2.015 0 40 HEAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)c3cc(O)nc(O)n3)C2)o1 257305395 SPUYEPHXOZIXKW-AWEZNQCLSA-N 410.430 2.495 0 40 HEAB COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 409109700 JLXQIKXARQUBIU-UHFFFAOYSA-N 424.906 2.403 0 40 HEAB O=C(COC[C@@H]1CN(C(=O)c2cc3ccccc3[nH]2)Cc2ccnn21)N1CCCC1 575405794 IZDWMIWAHBSNEN-SFHVURJKSA-N 407.474 2.201 0 40 HEAB Cc1noc(C)c1CCC(=O)N1CCC(N2c3ccccc3N(C)S2(=O)=O)CC1 575616158 XBUFJXYSSUPLRZ-UHFFFAOYSA-N 418.519 2.416 0 40 HEAB O=C(C[C@H]1CN(C(=O)c2cccc(O)c2)Cc2ccnn21)N1CCC(F)(F)CC1 585095692 CEQYURWIEGTVGQ-INIZCTEOSA-N 404.417 2.434 0 40 HEAB COc1ccccc1CNC[C@@]1(O)CCN(C(=O)Cc2ccc(Cl)cc2)C[C@@H]1O 585286107 VVMPFSFFCHDAAT-UNMCSNQZSA-N 418.921 2.005 0 40 HEAB O=C(CCc1ccccc1)N1CC[C@@H](O)[C@](O)(CNCc2ccc(Cl)cc2)C1 585286253 PMEXJOWRWDXWCN-IRLDBZIGSA-N 402.922 2.387 0 40 HEAB COc1ccc(-c2ncnc(N3CCN(C(=O)c4cc(C)n(C)n4)CC3)c2F)cc1 1775972857 YYWTYVBWJJBDGK-UHFFFAOYSA-N 410.453 2.296 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)NCC1(N2CCOCC2)CCSCC1 1775973768 OENLKWRLXITMMT-UHFFFAOYSA-N 420.984 2.225 0 40 HEAB O=S(=O)(c1ccc(-n2ccc(-c3ccc(Cl)cc3)n2)cc1)N(CCO)CCO 3099345 AHZBQMNYXVIOAZ-UHFFFAOYSA-N 421.906 2.168 0 40 HEAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1 3555403 XRMFHCDYAIUUOP-UHFFFAOYSA-N 403.504 2.264 0 40 HEAB Cn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1nccs1 4814590 QMDFPBXWDQEIED-UHFFFAOYSA-N 406.468 2.323 0 40 HEAB CCN1CCN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)CC1 6953318 MFZXJTCPDMICOD-UHFFFAOYSA-N 401.532 2.354 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cccc(-n2cnnn2)c1 7990396 AVHBJUQDQDXMEQ-UHFFFAOYSA-N 400.826 2.035 0 40 HEAB COc1ccc([C@H](CNC(=O)CN2C(=O)CN(C)C2=O)c2c[nH]c3ccccc23)cc1 8068356 KVBKRQWYWDPQMK-SFHVURJKSA-N 420.469 2.319 0 40 HEAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N([C@@H](C)C(=O)NC3CC3)C2=O)cc1 8328138 PKHSYIHRHKXZNC-AWEZNQCLSA-N 423.469 2.166 0 40 HEAB COc1ccccc1CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1 8774957 PSBBREJNLWDZCG-UHFFFAOYSA-N 423.448 2.242 0 40 HEAB Cn1c(SCC(=O)N2CCN(c3ccccn3)CC2)nnc1-c1ccc(F)cc1 9050950 ACPNDXRVRGTDSM-UHFFFAOYSA-N 412.494 2.457 0 40 HEAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1 9141206 XGPUACPWIVADOJ-UHFFFAOYSA-N 424.500 2.143 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@H](c2cccc(OC)c2)n2nnnc2N1 10231866 XJUAZHNYYRSRHF-SFHVURJKSA-N 421.413 2.015 0 40 HEAB COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@H](c2ccccc2F)n2nnnc2N1 10232296 FSZNGYSSLGVTML-KRWDZBQOSA-N 409.377 2.146 0 40 HEAB C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1)c1ccc(S(C)(=O)=O)cc1 10968277 AJDMEERNTHPADJ-UKRRQHHQSA-N 404.463 2.460 0 40 HEAB Cc1cccn2cc(COc3ccc(C(=O)N(C)[C@H]4CCS(=O)(=O)C4)cc3)nc12 11701928 OWRTYPZQRCIZBJ-SFHVURJKSA-N 413.499 2.481 0 40 HEAB CC(C)Oc1ccccc1NS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1 11858308 COWJCDHHXVUXNC-UHFFFAOYSA-N 424.500 2.341 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H](C)c3ccncc3)CC2)cc1 12545658 BNRIXTBXISYDPN-MRXNPFEDSA-N 418.519 2.257 0 40 HEAB Cc1cc(S(=O)(=O)Nc2ccc(CS(N)(=O)=O)cc2)ccc1Br 12560546 XCIIFYPSRUUKSO-UHFFFAOYSA-N 419.322 2.347 0 40 HEAB COc1ccc(C)cc1NC(=O)Cn1c(=O)c(N2CCOCC2)nc2ccccc21 12727709 SCWJVURFQFKAOT-UHFFFAOYSA-N 408.458 2.189 0 40 HEAB COc1ccc(Cn2nnnc2SCC(=O)c2ccc3c(c2)CC(=O)N3C)cc1 12975900 SHXLPCAQEUMMLZ-UHFFFAOYSA-N 409.471 2.224 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1c2ccccc2C[C@H]1C 13632552 SNMCKEUZJAEKGW-OAHLLOKOSA-N 416.499 2.308 0 40 HEAB C[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)N1CCN(c2ncnc3c2cnn3C)CC1 14197625 JVYNMQZIYBVLNW-LBPRGKRZSA-N 417.876 2.305 0 40 HEAB CC(=O)CCc1ccc(OC[C@H](O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 15235506 VXHOUGRVHUBZER-GXPWMBGSSA-N 402.491 2.449 0 40 HEAB CN1CCN(C(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(COc3ccccc3)on2)CC1 15673588 VPSPFJFHEBDMLL-OALUTQOASA-N 412.534 2.186 0 40 HEAB biogenic,in-vitro COc1ccc(CNC(=O)CN2CCC(NC(=O)c3ccc(OC)cc3)CC2)cc1 15935452 AQQBEFGBQOQLND-UHFFFAOYSA-N 411.502 2.214 0 40 HEAB COc1cc(OC)c(OC)cc1CNC(=O)c1ccc2c(=O)n(C)c(S)nc2c1 18157214 BFYIGRNZBDMMIS-UHFFFAOYSA-N 415.471 2.178 0 40 HEAB COc1ccc(-c2nccnc2[C@H]2CN(C(=O)CCc3nc(C)no3)CCO2)cc1 19693313 KTWRQAMPHCOKHS-QGZVFWFLSA-N 409.446 2.376 0 40 HEAB COc1cccc(OC)c1C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 20768383 VGICMICDIIOESX-UHFFFAOYSA-N 404.488 2.418 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc(F)cc2)cc1OC 22271799 HIVDVKPDTHNJMW-CYBMUJFWSA-N 410.467 2.341 0 40 HEAB Cn1cc(C(=O)N2CCOCC2)cc(NC(=O)c2ccccc2C(F)(F)F)c1=O 23109234 ZEDDIKSCGDOMIJ-UHFFFAOYSA-N 409.364 2.129 0 40 HEAB CCCn1c(=O)n(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21 23458340 PBLLNMLWVXRFAM-UHFFFAOYSA-N 402.495 2.292 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCCc1cccs1 23483526 PNNQCIGWVSDGSH-SFHVURJKSA-N 424.544 2.181 0 40 HEAB COc1cc(OC)cc(C(=O)NCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1 25460196 PETDHURTUOWWML-RMKNXTFCSA-N 423.513 2.291 0 40 HEAB COC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(O)c(I)c1 28296256 CAZVVFGQLGBUTA-GFCCVEGCSA-N 412.187 2.050 0 40 HEAB CC[C@@H](C)[C@@H](C(=O)OCc1cc(=O)n2ccccc2n1)N1C(=O)c2ccccc2C1=O 32747353 NOHGXIFXGIZXRP-VLIAUNLRSA-N 419.437 2.449 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)NC1CCCCC1 34857701 RNICCRFFTOJNDN-UHFFFAOYSA-N 419.591 2.321 0 40 HEAB CC(C)C[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(Cl)cc1 36358366 KSEWINUTFUVMCM-GJZGRUSLSA-N 401.916 2.180 0 40 HEAB O=C(C1CC1)N1CCCc2cc([C@@H](O)CN3CCN(c4cnccn4)CC3)ccc21 36741237 DSKWZADYGFNEKD-NRFANRHFSA-N 407.518 2.021 0 40 HEAB COc1ccc2c(c1)N(CN1CCN(Cc3cc(C)ccc3OC)CC1)C(=O)C2=O 40082974 NBHGWADZQBFBBB-UHFFFAOYSA-N 409.486 2.317 0 40 HEAB COc1ccc(CNC(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1OC 44949711 DIDOPWDMYCFAQX-UHFFFAOYSA-N 406.504 2.403 0 40 HEAB Cc1ccc(NC(=O)Cn2ncc3c(c2=O)N(C)C(=O)CS3)c(Br)c1 49006571 OYTDUPYXTXBZBY-UHFFFAOYSA-N 423.292 2.021 0 40 HEAB CS(=O)(=O)N[C@H]1CCCN(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C1 52669148 MHRNSSVXJGHWRX-NSHDSACASA-N 413.849 2.311 0 40 HEAB CC(=O)N1CCCc2cc(S(=O)(=O)NC[C@H]3COc4ccccc4O3)ccc21 52781232 VSAYPPFIGJTSIH-INIZCTEOSA-N 402.472 2.104 0 40 HEAB Cc1ccc(Oc2cccc(C(=O)NCCNc3cc(-n4cccn4)ncn3)c2)nn1 56906660 FUKMSUXLUQNBOE-UHFFFAOYSA-N 416.445 2.395 0 40 HEAB O=C(CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1)Nc1ccc(F)cc1 57520172 OGCCZCVCNJYHAV-UHFFFAOYSA-N 412.450 2.424 0 40 HEAB O=S(=O)(NCc1ccnc(OCc2ccc3c(c2)OCO3)c1)N1CCCCC1 58134643 XESUKTGPRXWXAG-UHFFFAOYSA-N 405.476 2.210 0 40 HEAB Cc1nc(CN2CCN(CC(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2)cs1 58166166 RZPZXBJKWSKLGM-UHFFFAOYSA-N 413.547 2.100 0 40 HEAB CC(=O)N1CCc2cc(S(=O)(=O)NC[C@H](c3ccc(F)cc3)N(C)C)ccc21 59746898 LQPCEBFWJOBQHF-HXUWFJFHSA-N 405.495 2.316 0 40 HEAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](c2ccccc2Cl)CC(O)=N3)CC1 61718389 HICMMELLNGFBRM-GFCCVEGCSA-N 401.854 2.249 0 40 HEAB CCS[C@@H]1CC[C@@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)C1 72303489 MTALCMYHRWQTNR-ZIAGYGMSSA-N 416.540 2.251 0 40 HEAB C[C@@H](C(=O)NCc1cccs1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1O2 72326713 HJSJZSXUMDDPOL-LHSJRXKWSA-N 413.499 2.284 0 40 HEAB CCc1c(Cl)nc(-c2ccccc2)nc1N1CCN(CC(=O)NCCOC)CC1 78876130 REAWLQJMVREADT-UHFFFAOYSA-N 417.941 2.244 0 40 HEAB C[C@@H]1CN(CCCCNC(=O)Nc2cccc(Cn3cccnc3=O)c2)C[C@@H](C)O1 79064332 NOPHDCGSYIYBMG-QZTJIDSGSA-N 413.522 2.303 0 40 HEAB O=C1N[C@@H](CC(=O)N2CCC(c3nnc4ccccn34)CC2)C(O)=Nc2ccccc21 95475273 VQWLZHHHGFATIW-KRWDZBQOSA-N 418.457 2.226 0 40 HEAB Cc1cncnc1N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 96024488 VFVWHRYLPUHBCY-UHFFFAOYSA-N 402.398 2.195 0 40 HEAB O=S1(=O)c2ccccc2[C@]2(CCN(S(=O)(=O)C3CC3)C2)N1Cc1ccccc1 96143094 JHEGIGKKODAVTM-HXUWFJFHSA-N 418.540 2.284 0 40 HEAB CCc1ccc(NC(=O)N2CCC3(CC2)[C@@H]2CN(CCOC)C[C@@H]2C(=O)N3C)cc1 96262226 FKUBAWBSQNCFBK-VQTJNVASSA-N 414.550 2.282 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)C(C)C)cc1 100770186 ZITLVGFYPDXJQG-JZXOWHBKSA-N 410.536 2.305 0 40 HEAB COC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)c(C)c1 224641889 AQSUDVLPSBJFTH-UHFFFAOYSA-N 409.460 2.389 0 40 HEAB NC(=O)COc1ccc(S(=O)(=O)NCc2cncc(-c3cccs3)c2)cc1 225669550 LZWUZXCNARCVRM-UHFFFAOYSA-N 403.485 2.153 0 40 HEAB Cc1ccc2c(c1)C(=O)C[C@]1(CC[C@@H]3[C@H](C(=O)N[C@@]4(C)CCS(=O)(=O)C4)[C@@H]31)O2 253598816 TVZRNALBFBFNSR-UINSEJCYSA-N 403.500 2.048 0 40 HEAB COc1ccc([C@H]2CN(CC(=O)Nc3ccc4c(c3)oc(=O)n4C)CCN2C)cc1 257220506 DLBFVSVCBGTUKE-LJQANCHMSA-N 410.474 2.067 0 40 HEAB O=C(NCC1CC1)[C@@]12CCCN(Cc3ccncc3)C[C@H]1CN(c1ncccn1)C2 306140108 UKBQYLVGYNLROK-NZQKXSOJSA-N 406.534 2.116 0 40 HEAB Cc1cc(C)n(-c2ccc(=O)n(CC3CN(c4nc5ccccc5nc4C)C3)n2)n1 585605938 QDBGWRLCBSAGKD-UHFFFAOYSA-N 401.474 2.434 0 40 HEAB COc1cccc(N(CC(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccc(C)cc2)c1 886312 SVYQDZHHJKXVKS-IBGZPJMESA-N 418.515 2.494 0 40 HEAB C[C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)N(c1ccccc1)S(C)(=O)=O 916686 UDRPVJAXTJBPGF-INIZCTEOSA-N 405.495 2.329 0 40 HEAB CCOc1ccc2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3ccc(F)cc3)cc2c1 918603 DHASMBQLGROVNV-UHFFFAOYSA-N 420.462 2.249 0 40 HEAB COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2cc(C)ccc2OC)cc1 932116 HFHUWLCIZXTSMP-UHFFFAOYSA-N 413.459 2.497 0 40 HEAB CCC(=O)Nc1ccc(-c2nnc(SCC(=O)NC[C@H]3CCCO3)n2C)cc1 2207000 PZWLTIKBHNNJHX-OAHLLOKOSA-N 403.508 2.218 0 40 HEAB C[C@@H]1Cc2ccccc2N1CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 2625320 XOCVBZMAOAPKOD-MRXNPFEDSA-N 415.515 2.097 0 40 HEAB O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2cccnc2)C1)c1ccco1 4259005 QIMMRZMFTAEWSY-GOEBONIOSA-N 404.426 2.348 0 40 HEAB biogenic,in-vitro CCCc1c(O)nc(S[C@H]2CC(=O)N(c3cc(OC)ccc3OC)C2=O)nc1O 5342214 IHOBPUJYFPFKOX-AWEZNQCLSA-N 419.459 2.282 0 40 HEAB CNC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1 6035277 QZURXAXMTBHPMY-CYBMUJFWSA-N 409.899 2.325 0 40 HEAB CN(Cc1ccccc1)Cc1cn([C@H]2CO[C@@H]3[C@@H](NCc4ccccc4)CO[C@H]23)nn1 6137825 FQPBZZOFKFVYEL-CJRSTVEYSA-N 419.529 2.407 0 40 HEAB biogenic,in-vitro O=C(NCCCN1CCCC1=O)c1ccccc1NS(=O)(=O)c1cccs1 6146904 LJMGQRFINFUPFO-UHFFFAOYSA-N 407.517 2.291 0 40 HEAB C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 7061963 NPKOPLCYLJTKQA-CQSZACIVSA-N 408.451 2.253 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)N1CCC(C(N)=O)CC1 8324141 FQMJKWKSJDEINE-UHFFFAOYSA-N 419.478 2.272 0 40 HEAB CNC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1 9835179 DUQFXEOWJLWZEV-UHFFFAOYSA-N 401.488 2.086 0 40 HEAB CC(=O)N1CCC(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CC1 10736192 SBEYIRDYZZREOR-UHFFFAOYSA-N 404.470 2.186 0 40 HEAB O=C(C1=CN2CCS(=O)(=O)N=C2C=C1)N1CCC(c2c[nH]c3ccccc23)CC1 11263088 ZJOFCEWOLVSQOO-UHFFFAOYSA-N 410.499 2.372 0 40 HEAB CCn1cc(CN2CCN(c3c(F)cccc3[C@H](O)c3nccn3C)CC2)c(C)n1 12143394 CGWIGOBXYYJBBB-NRFANRHFSA-N 412.513 2.488 0 40 HEAB O=C(c1ccc(F)cc1F)N1CCC(Cn2nnn(-c3cccs3)c2=O)CC1 12186242 UCVGRFFVZQMFDQ-UHFFFAOYSA-N 405.430 2.321 0 40 HEAB CC(C)n1nccc1C(=O)N1CCC([C@@H]2Nc3ccccc3S(=O)(=O)N2)CC1 12220568 LWEWJOPCDLKJNU-GOSISDBHSA-N 403.508 2.046 0 40 HEAB COC(=O)c1ccc(N2CCCC2)c(NC(=O)CN2C(=O)c3ccccc3C2=O)c1 12528501 ZUPCNUXWAJGFAL-UHFFFAOYSA-N 407.426 2.308 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCN([C@H](C)C(=O)NCc3ccccc3)CC2)cc1 12786485 HANDZZPKVCQYPS-LJQANCHMSA-N 415.559 2.396 0 40 HEAB CNC(=O)c1ccc(CN(C)C(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1 12855486 DCAOCWDPGXXJHY-UHFFFAOYSA-N 410.499 2.344 0 40 HEAB Cc1ccc(CNC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)cc1 13039189 YKKQJANFRGNHAB-UHFFFAOYSA-N 414.531 2.381 0 40 HEAB COC(=O)c1cc(NS(=O)(=O)c2cc(OC)ccc2OC)cc(C(=O)OC)c1 14256915 WNILHFBANZMQCF-UHFFFAOYSA-N 409.416 2.078 0 40 HEAB O=C([C@H]1CC(=O)N(c2ccccc2F)C1)N1CCC[C@H](c2n[nH]c3nccnc23)C1 19349851 AFEBRIRWXVXSBT-KBPBESRZSA-N 408.437 2.251 0 40 HEAB CC(C)NC(=O)[C@@H]1C[C@@H](C2CCN(S(=O)(=O)c3cccc(F)c3)CC2)N(C)C1 19449774 LLHCUDZYNQBIEJ-APWZRJJASA-N 411.543 2.071 0 40 HEAB CC(C)C(=O)N1CCC(c2nc([C@@H]3CCCN(C(=O)[C@H]4C[C@@H]4C)C3)cc(=O)[nH]2)CC1 19463208 QBSCHBALMCVDRS-JQHSSLGASA-N 414.550 2.494 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccsc2)N2CCN(C)CC2)c(C)c1 20953517 HMBJDWSPLWIFCN-SFHVURJKSA-N 409.577 2.332 0 40 HEAB COc1ccc(CC(=O)NCCC2=CCCCC2)cc1S(=O)(=O)N1CCOCC1 21002912 URBXBQVUZGMGDI-UHFFFAOYSA-N 422.547 2.265 0 40 HEAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCC[C@H]1Cc1ccccc1 25518351 KFJXOWVUNFVXHE-NRFANRHFSA-N 403.482 2.292 0 40 HEAB Cc1nn(C)c2c(=O)n(C(C)C)c(N3CCN(C(=O)c4cccc(F)c4)CC3)nc12 28556967 FUHVGLLPQXSREN-UHFFFAOYSA-N 412.469 2.121 0 40 HEAB CC(C)[C@@H](Sc1nnc(N2CCC[C@H](C)C2)n1Cc1ccco1)C(=O)NC(N)=O 36476292 ZTURAHWLQZPLFQ-DZGCQCFKSA-N 420.539 2.467 0 40 HEAB COc1cc(OC)c2cc(C(=O)N[C@H](C)C(=O)N=c3[nH]c4ccccc4[nH]3)n(C)c2c1 36569518 XEUUJCSEEQKIAQ-GFCCVEGCSA-N 421.457 2.251 0 40 HEAB CCOC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(C)o3)c(=O)n12 36610894 WMCZGRFOPWCUDG-QTMFMZSGSA-N 424.478 2.151 0 40 HEAB Cc1cccc(-n2nnnc2SCc2nnc3n(C)c(=O)c4cc(C)ccc4n23)c1 40114234 SPFJAPHGSXEMRW-UHFFFAOYSA-N 418.486 2.466 0 40 HEAB COC(=O)C(C)(C)NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 43760609 ANNFOOCWPJVSOC-UHFFFAOYSA-N 402.472 2.119 0 40 HEAB O=C(OCc1cccc(F)c1)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 57502256 LJLMEAPWEDRUGZ-DOTOQJQBSA-N 413.854 2.346 0 40 HEAB CC1CCN(S(=O)(=O)CC(=O)N[C@H](c2ccc3c(c2)OCCO3)C2CC2)CC1 58282579 IQSLDUCUUSBHSJ-FQEVSTJZSA-N 408.520 2.087 0 40 HEAB CC(C)CCNC(=O)Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O 67208232 AQJQTEIFXBFUNI-UHFFFAOYSA-N 418.295 2.483 0 40 HEAB CN(Cc1cccc(Cl)c1)C(=O)c1nc2n(n1)-c1ccccc1S(=O)(=O)N2 69923077 WVLYIGBFARGARL-UHFFFAOYSA-N 403.851 2.307 0 40 HEAB O=S(=O)(N[C@H]1[C@H](O)[C@H](O)C[C@@H]1c1ccccc1)c1ccc(C(F)(F)F)cc1 72321848 GRDRPEKTEZSZPH-QBPKDAKJSA-N 401.406 2.262 0 40 HEAB biogenic,in-vitro CCOc1ccc(NC(=O)NC[C@](C)(O)CN2CCOCC2)c(C(F)(F)F)c1 78875989 BWHVPYIULFTHEE-KRWDZBQOSA-N 405.417 2.309 0 40 HEAB COc1ccc(C(=O)CNC(=O)Cc2c(C)nn(-c3nc(C)cc(C)n3)c2C)cc1 89600720 UTPVEGZGPLYEQX-UHFFFAOYSA-N 407.474 2.446 0 40 HEAB O[C@H]1CC[C@@H](Cc2cc(CN3CCCCC3)on2)O[C@@H]1CNCc1cccnc1 96296051 SLQNGGTZTRSVDP-ILWGZMRPSA-N 400.523 2.296 0 40 HEAB biogenic,in-vitro CCN1CCC[C@@H]1CNc1c(N2CCN(c3cccc(Cl)c3)CC2)c(=O)c1=O 101701738 OIGJBMPHGVHCCE-QGZVFWFLSA-N 402.926 2.159 0 40 HEAB Cn1/c(=N\C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)sc2ccccc21 104992024 HAGSZYSGJKLSRK-NVMIEIDBSA-N 409.467 2.491 0 40 HEAB O=C(Nc1nnc(S(=O)(=O)NCc2ccncc2)s1)c1ccc(Cl)cc1 224644062 AXZFCHWHYKRZJW-UHFFFAOYSA-N 409.880 2.317 0 40 HEAB CC(=O)N1CCCN(C(=O)[C@@H]2C[C@H]3CC[C@H]2C[C@]32NC(=O)c3ccccc3O2)CC1 247947864 PKJGNLOKRCDANF-UVELEOGVSA-N 411.502 2.022 0 40 HEAB CN1CCN(CCCN(C)C(=O)[C@@H]2[C@@H]3CC[C@]4(CC(=O)c5ccccc5O4)[C@H]32)CC1 248005945 BZPSMUPAUNJQFW-ZFIHGSKBSA-N 411.546 2.143 0 40 HEAB Cc1nonc1NC(=O)CN1CCC2(CC=CCN(CCc3ccccc3)C2=O)CC1 257250224 JLQBNHUSUSZCBM-UHFFFAOYSA-N 423.517 2.430 0 40 HEAB CC1(C)Oc2cc(O)ccc2[C@H]2O[C@H]3CCCN(C(=O)COCC(=O)O)[C@H]3C[C@@H]21 257303374 SGYGVPNNWDXFMZ-ZKNHNOBHSA-N 405.447 2.102 0 40 HEAB C[C@H]1CCCN(CCCNC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)C1 260836826 AAAQDQHDVUSGHM-GJZGRUSLSA-N 417.522 2.358 0 40 HEAB CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3)CC2=O)cc1 408654553 KEIBHFVHSAWDDM-MRXNPFEDSA-N 410.426 2.398 0 40 HEAB CN(Cc1ccc(OCc2nccn2C)cc1)C[C@@]1(O)CCN(c2ccccn2)C1 585270705 PHSJDQWKYCGHJF-QHCPKHFHSA-N 407.518 2.467 0 40 HEAB Cc1nc(N2C[C@H]3CN(C(=O)Cc4cn(C)c5ccccc45)C[C@@H]3C2)nc(O)c1F 1888914125 MQNIECMCYXRUML-HZPDHXFCSA-N 409.465 2.259 0 40 HEAB CCOc1ccccc1NC(=O)N1C[C@@H]2CN(c3ncnc4c3ncn4C)C[C@H]2C1 1888930283 HPHPJDCWASVVRT-GJZGRUSLSA-N 407.478 2.362 0 40 HEAB COC(=O)c1ccc(-n2nnnc2SCC(=O)c2ccc3c(c2)OCCO3)cc1 932121 LSQBNQPDSOXWBP-UHFFFAOYSA-N 412.427 2.195 0 40 HEAB CN(C(=O)c1cccs1)c1ccc(OCC(=O)N2CCC(C(N)=O)CC2)cc1 2659914 BUOHSTRGFXYQQW-UHFFFAOYSA-N 401.488 2.127 0 40 HEAB CCCCOC(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 3620211 FQFYIEXWABJJKN-UHFFFAOYSA-N 416.455 2.427 0 40 HEAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)cc2)n1 4001675 HWZJXGFMKJQZPS-HZPDHXFCSA-N 418.475 2.415 0 40 HEAB Cc1ccc2cc(CN(CCN(C)C)C(=S)NCCCN(C)C)c(=O)[nH]c2c1C 4133498 RDKHEAONSOKJET-UHFFFAOYSA-N 417.623 2.335 0 40 HEAB COc1ccccc1N1CCN(C(=O)COCC(=O)NCCC2=CCCCC2)CC1 4687696 IXUQROMCQLQGOC-UHFFFAOYSA-N 415.534 2.367 0 40 HEAB CC(=O)NCC(=O)N(C)[C@H](C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C)cc1 4689140 KHWKHNLMAYBEAP-NRFANRHFSA-N 411.458 2.041 0 40 HEAB COc1cc2c3nc4n(c(=O)c3n(CC(=O)N3CCCC3)c2cc1OC)CCS4 4973418 PGIVKPAHZGUPLM-UHFFFAOYSA-N 414.487 2.097 0 40 HEAB CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@H](C(=O)O)C(C)C 6624155 AKWYEFSAEVMHJA-RDJZCZTQSA-N 415.494 2.206 0 40 HEAB biogenic C[C@H](NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1ccc(S(C)(=O)=O)cc1 8129110 XXVWULKLUBAEAB-AWEZNQCLSA-N 415.515 2.272 0 40 HEAB Nc1cc(=O)[nH]c(SCC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)n1 9026939 MRCRJCAKNNQYOY-UHFFFAOYSA-N 424.508 2.366 0 40 HEAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCCn1ccc2ccccc21 9470881 KGLRHQVRRVQJRR-HNNXBMFYSA-N 410.499 2.275 0 40 HEAB Cc1cccc(CNC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 10448324 WZWZUCCWWDPQMJ-HNNXBMFYSA-N 404.488 2.237 0 40 HEAB COc1ccc2cc(C)c3nn(CCNC(=O)c4noc5c4CCCC5)c(=O)n3c2c1 12146383 ZOMUNULCYCLNFU-UHFFFAOYSA-N 421.457 2.263 0 40 HEAB Cc1ccnc(NC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)c1 12554796 YOBUZPVVBDRDQE-GOSISDBHSA-N 405.476 2.103 0 40 HEAB CN(C)S(=O)(=O)c1ccccc1CNS(=O)(=O)c1ccc2c(c1)CCCC2 12729575 KGVXEJJTYLKTBQ-UHFFFAOYSA-N 408.545 2.294 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)N2CCCCCC2)CC1 12977630 ZBUQVYHSHXOPII-UHFFFAOYSA-N 409.508 2.187 0 40 HEAB CSCC[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]12 16022255 KZZWSFLSIRDUQY-LDNFRZNASA-N 405.495 2.098 0 40 HEAB O=C(COC(=O)CCCN1C(=O)c2ccccc2C1=O)Nc1cccc2nsnc12 19077626 LMRVYVZTXAJXBU-UHFFFAOYSA-N 424.438 2.249 0 40 HEAB CC(C)C(=O)N1CCc2nc3cc([C@@H]4CCCCN4C(=O)C4CC4)nn3c(O)c2C1 19085904 QHVIIVGSAHNYFF-SFHVURJKSA-N 411.506 2.439 0 40 HEAB Cc1nc(CN2CCN(C(=O)[C@@H](C)N3C(=O)[C@@H](C)Oc4ccccc43)CC2)cs1 19285568 CLSGFUDSLXRJAK-HUUCEWRRSA-N 414.531 2.298 0 40 HEAB O=S(=O)(NC[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1)c1ccc(Cl)cc1 19819807 GNCYBMPDKSSLQW-KRWDZBQOSA-N 424.906 2.421 0 40 HEAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)NCc2ccc3c(c2)OCO3)cc1Cl 20151027 QXHYUZLOVADPDI-MUUNZHRXSA-N 422.890 2.381 0 40 HEAB CC(C)C(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)CC1 20721489 CORFOLMVRYNQMN-CQSZACIVSA-N 411.424 2.385 0 40 HEAB CC(C)NS(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2cccc(Cl)c2)cc1 22228840 IKMZOMOWBTVXJL-UHFFFAOYSA-N 423.922 2.324 0 40 HEAB O=C(Cn1ncc2ccccc2c1=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 28425191 CYWPIARRURSUMJ-UHFFFAOYSA-N 417.391 2.159 0 40 HEAB O=C(c1ccc2c(c1)OCO2)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1 29666780 QVYMQMMJVHASJZ-UHFFFAOYSA-N 406.394 2.120 0 40 HEAB CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)N1CCOCC1 32579341 CGUQAFVJRJPUKU-UHFFFAOYSA-N 417.535 2.047 0 40 HEAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nccs3)c2)CC1 34889433 GQADQFLACQYFBR-UHFFFAOYSA-N 414.940 2.375 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)NC3CCCCCC3)CC2)cc1 35268844 CYFJBALXCIEYLA-KRWDZBQOSA-N 423.579 2.229 0 40 HEAB O=C(NC[C@H](c1ccccc1)N1CCOCC1)[C@@H]1CC(=O)N(c2ccccc2F)C1 40059912 OGTTULDBIYBETN-WIYYLYMNSA-N 411.477 2.368 0 40 HEAB CCOc1ccc(NC(=O)[C@H](C)N2CCC[C@H](CNS(=O)(=O)C(C)C)C2)cc1 51101383 OFKKOKQYENZXKQ-DLBZAZTESA-N 411.568 2.452 0 40 HEAB C[C@@H](NC(=O)N1CCN(c2ccccn2)CC1)C(=O)NCc1ccccc1Cl 71335619 WSTXQDYRUOCBQW-OAHLLOKOSA-N 401.898 2.272 0 40 HEAB COc1ccccc1OCCc1cc([C@@H]2CCN(C(=O)Cn3nc(C)nc3C)C2)n[nH]1 72371622 HCNQHGQAQPWHRJ-QGZVFWFLSA-N 424.505 2.264 0 40 HEAB CCCN1C(=O)[C@@]2(Nc3ccccc3C(=O)N2CCN2CCOCC2)c2ccccc21 72448808 OYBMVUZREGYHQY-XMMPIXPASA-N 420.513 2.496 0 40 HEAB C[C@H](NC(=O)[C@@H](C)N1C(=O)NC2(CCCC2)C1=O)c1noc(Cc2ccccc2)n1 79024940 XWVFHNQRQIULTC-UONOGXRCSA-N 411.462 2.091 0 40 HEAB Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cnc21 84310317 NHLZPPQWOYBTLV-UHFFFAOYSA-N 422.466 2.017 0 40 HEAB CCc1ccc(-c2nn3c(nc2=O)-c2ccccc2N2C(=O)CC[C@@]23C(=O)O)cc1 95469561 MQIWIRGCLOPCFU-JOCHJYFZSA-N 402.410 2.413 0 40 HEAB CSCC[C@H](NCC(=O)NC(=O)NC1CCCCC1)c1nnc2ccccn12 95941212 KNEPYHYQVLSHEO-HNNXBMFYSA-N 404.540 2.272 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102087950 OQTAVZYWLPAZDU-VFCLNGDNSA-N 408.454 2.245 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(Cl)cc1)Cc1ccccc1F 225112516 ARAWBGGONYGYKO-UHFFFAOYSA-N 414.886 2.436 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCCOC1CCCCC1)Cc1ccccc1F 225665035 XXZIMIJTLCVOJW-UHFFFAOYSA-N 400.516 2.443 0 40 HEAB Cn1c(=O)sc2cc(S(=O)(=O)NCc3nc(-c4ccccc4)no3)ccc21 225684026 RTGBQNOVJIBFFQ-UHFFFAOYSA-N 402.457 2.129 0 40 HEAB COc1ccc(NC(=O)[C@]23C[C@@H]2CN(Cc2ccccc2)S3(=O)=O)c(OC)c1 225948174 LOEADCUJJXYDNJ-QRWLVFNGSA-N 402.472 2.247 0 40 HEAB C[C@@H]1CN(C(=S)S[C@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)C[C@@H](C)O1 227003657 ULDGZRYIPQYXLY-GYSYKLTISA-N 408.501 2.144 0 40 HEAB C[C@@]1(c2ncc(Cc3cccc(F)c3)o2)CCCN1C(=O)Cn1ccc(O)nc1=O 257303419 SHEVTFXRHWFQOO-NRFANRHFSA-N 412.421 2.205 0 40 HEAB COc1cccc(CNC(=O)c2ccccc2NC(=O)C(=O)NCc2ccccn2)c1 408710279 VXGZZQCOKQSURJ-UHFFFAOYSA-N 418.453 2.275 0 40 HEAB O=C(CN1C(=O)S/C(=C\c2ccccn2)C1=O)N1CCN(c2ccccc2)CC1 409193482 DQEUAIIOZIBEBZ-JXAWBTAJSA-N 408.483 2.467 0 40 HEAB COc1ccccc1OC(=O)c1cnn2c1C[C@@H](CNC(=O)c1cccnc1)CC2 583621407 FMTWVYUMBCXNQN-HNNXBMFYSA-N 406.442 2.498 0 40 HEAB COc1cc2c(cc1OC)[C@H](NC(=O)CCCn1nnc3ccccc3c1=O)CC2 583652493 ZXQGHHDISCMEOD-QGZVFWFLSA-N 408.458 2.393 0 40 HEAB CC(C)C[C@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O 4017026 TZGQBIROOYDXCQ-IRXDYDNUSA-N 407.511 2.113 0 40 HEAB Cc1cc(C)c2cc(CN(CCCO)C(=S)NCCCN(C)C)c(=O)[nH]c2c1 4132467 MAWSQJFXGWOLLR-UHFFFAOYSA-N 404.580 2.156 0 40 HEAB COc1ccccc1OCC(=O)N(Cc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 5149874 RHIGYVTUEXFULE-KRWDZBQOSA-N 407.463 2.429 0 40 HEAB CN(C)CCn1c2c(c(SCC(=O)N3CCc4ccccc43)nc1=O)CCCC2 5254439 NHAKOTWANXVUSP-UHFFFAOYSA-N 412.559 2.365 0 40 HEAB CS(=O)(=O)N1CCCc2cc(C(=O)CSc3nnc4ccccn34)ccc21 6608500 BQTUUNPIOXJRDT-UHFFFAOYSA-N 402.501 2.417 0 40 HEAB Cc1cc(NC(=O)C(=O)c2c(C)[nH]c3ccccc23)n(-c2nc(C)c(C)c(=O)[nH]2)n1 7421430 KMWVKGAUOLMKBI-UHFFFAOYSA-N 404.430 2.492 0 40 HEAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2cccn2C)C1=O 7856737 XKSHWGCWLPXFFS-XMSQKQJNSA-N 409.490 2.051 0 40 HEAB CN1CCN(C(=O)Cn2nc(COc3ccc4c(c3)CCCC4)oc2=S)CC1 8091771 OQTTUNLGFUHXLS-UHFFFAOYSA-N 402.520 2.437 0 40 HEAB Cc1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1S(N)(=O)=O 8111205 MHNSGHUXMCPBOS-UHFFFAOYSA-N 410.395 2.342 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@@H]1c1ccccc1 8653832 QYPIZTSXXHCZMD-LYPXWFNGSA-N 405.479 2.193 0 40 HEAB CSCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)n1c(O)nc2ccccc2c1=O 9059092 PYIHHWNXKZIHRG-GJZGRUSLSA-N 407.492 2.012 0 40 HEAB biogenic COc1ccc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2S(C)(=O)=O)cc1 9517139 XGCFIEBKBJONEX-SFHVURJKSA-N 423.516 2.177 0 40 HEAB Cc1noc(C)c1CCC(=O)N1CCC([C@@H]2Nc3ccccc3S(=O)(=O)N2)CC1 12089422 KLNCPZJDPWOLDG-HXUWFJFHSA-N 418.519 2.193 0 40 HEAB Cn1c(Oc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C 12436866 LBQKOQJIMBHDDB-UHFFFAOYSA-N 406.398 2.003 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c1 12761526 JYJGYIUZXARERT-KRWDZBQOSA-N 402.472 2.343 0 40 HEAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NC[C@@H](c1cccs1)N1CCCC1 12938166 DOLJJAJHUNBOIQ-KRWDZBQOSA-N 412.515 2.095 0 40 HEAB CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)cc1 12941114 GTSHBSUFYMHCTM-GOSISDBHSA-N 402.472 2.436 0 40 HEAB Cc1ccnc(SCc2cc(=O)[nH]c(N3CCN(Cc4ccccc4)CC3)n2)n1 13639800 LVBQHUTUNMAQLV-UHFFFAOYSA-N 408.531 2.483 0 40 HEAB C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccc(CN2CCOCC2)cc1 14241574 GDICWJUWBQPANL-GOSISDBHSA-N 411.502 2.450 0 40 HEAB Cc1cnn(CCC(=O)N2CCC[C@H]2C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1 19239989 XLMXVDGUOLIJEQ-SFHVURJKSA-N 410.453 2.363 0 40 HEAB COc1cc2c(cc1CN1CCC[C@H](c3nnsc3S(C)(=O)=O)C1)OCO2 19550569 AXSVVQXDLJJDDI-NSHDSACASA-N 411.505 2.059 0 40 HEAB Cn1cc(C(=O)NCc2ccccc2)c(CC2CCN(C(=O)[C@H]3CCCO3)CC2)n1 19756251 NJZFTVGCRGPKCT-OAQYLSRUSA-N 410.518 2.310 0 40 HEAB COc1c2c(cc3c1[C@H](c1c(O)[nH]c(=S)n(C4CC4)c1=O)N(C)CC3)OCO2 20410740 NSKCYNSTAYDPOK-CQSZACIVSA-N 403.460 2.261 0 40 HEAB biogenic O=C(c1ccccc1F)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)CC1 20731188 AWKYKSZLVZVMJK-OAHLLOKOSA-N 413.424 2.302 0 40 HEAB O=C(CSc1nnnn1-c1cccc(F)c1)N[C@H]1CCN(Cc2ccccc2)C1 23078421 QASJBMBZGJQBMB-KRWDZBQOSA-N 412.494 2.284 0 40 HEAB CCCNC(=O)Cn1nc2c(c1NC(=O)COc1ccccc1OC)CSC2 23138763 JHOVGIHTHFVDKH-UHFFFAOYSA-N 404.492 2.182 0 40 HEAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)COc2ccc3c(c2)CCC(=O)N3)cc1 23190988 VDZRRWXWMRGCQX-JOCHJYFZSA-N 423.513 2.448 0 40 HEAB Cc1ccc(NC(=O)NC(=O)CN(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)c(C)c1 23259821 JCHGQEVLCZFGDS-OAHLLOKOSA-N 418.519 2.292 0 40 HEAB Cc1noc([C@@H](C)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)n1 27772220 XUHIDCWSAFEXJL-LLVKDONJSA-N 404.414 2.464 0 40 HEAB Cc1ccc(CN(C)C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 30863914 RVJHXUQQMGRXLN-UHFFFAOYSA-N 404.488 2.191 0 40 HEAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2cccc(-n3cccn3)c2)c1 32926281 DVSQGZXKGSWHOB-UHFFFAOYSA-N 415.427 2.246 0 40 HEAB O=C(C1CC1)N1CCCc2cc([C@H](O)CN3CCN(c4cnccn4)CC3)ccc21 36741236 DSKWZADYGFNEKD-OAQYLSRUSA-N 407.518 2.021 0 40 HEAB Cc1nccn1-c1cc(CNC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)ccn1 40108356 HCNFRBBNMNBGPI-HXUWFJFHSA-N 403.486 2.283 0 40 HEAB COc1cccc(COCC(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)c1 40131928 WSCPHJCNORGJHI-UHFFFAOYSA-N 404.488 2.051 0 40 HEAB CCc1nnc2ccc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)nn12 44893949 NBLATFNEMHCRKV-UHFFFAOYSA-N 403.464 2.443 0 40 HEAB O=C(NCC(F)(F)F)[C@@H]1CCCN1C(=O)NCc1ccc(N2CCCCC2)nc1 45878099 HRTBWDBEEYKYIX-HNNXBMFYSA-N 413.444 2.424 0 40 HEAB O=C(CN1CCN(C(=O)c2ccc(N3CCCC3=O)cc2)CC1)Nc1ccc(F)cc1 58175380 FBDIMHZZHIOVJZ-UHFFFAOYSA-N 424.476 2.349 0 40 HEAB CCOc1ccc(NC(=O)CNC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 60083004 AEHYUCVQTUPFSY-HNNXBMFYSA-N 411.458 2.202 0 40 HEAB Cc1ccc2c(CC(=O)N[C@H]3CS(=O)(=O)C[C@@H]3N3CCCCC3)coc2c1C 69981093 GUTZEMSETPCQCK-OALUTQOASA-N 404.532 2.360 0 40 HEAB COc1ccccc1CN1C[C@H](C(=O)N(C)C)[C@]2(CCc3ccccc3C(=O)N2)C1 72334349 ZCSDEEHGVQDFPR-YKSBVNFPSA-N 407.514 2.330 0 40 HEAB CC(C)[C@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1ccc(F)cc1 72403548 ISWVBKWMGRXJAK-KRWDZBQOSA-N 400.458 2.111 0 40 HEAB O=C(NCc1ccccc1Cl)C(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1 94993003 GMMUIOAITHXJGL-UHFFFAOYSA-N 424.888 2.422 0 40 HEAB O=C(Nc1cnn(CC(=O)N2CCOCC2)c1)c1cc(-c2ccccc2Cl)[nH]n1 95401337 VHHBLQVQCZGXFM-UHFFFAOYSA-N 414.853 2.038 0 40 HEAB Cc1nc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)ccc1[C@@H](C)O 95456467 SLADKQVXBUFBOV-CYBMUJFWSA-N 407.492 2.059 0 40 HEAB COc1cccc(NC(=O)N2CCC3(CC2)CN(C(C)=O)C[C@@]32CCN(C)C2=O)c1 96262618 XPDJDYSESUYEFN-JOCHJYFZSA-N 414.506 2.020 0 40 HEAB O=C(CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)N1CCc2[nH]c3ccccc3c2C1 104180811 KYJQSBPGHQUQST-IRXDYDNUSA-N 402.498 2.334 0 40 HEAB O=C(CCCN1C(=O)c2ccccc2S1(=O)=O)NCCSCc1ccco1 219434542 JRNJELJATSDYAC-UHFFFAOYSA-N 408.501 2.254 0 40 HEAB Cc1ccc(OC[C@@H](C)NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)cc1 223271112 IDFFBADEXIVABZ-MRXNPFEDSA-N 408.495 2.479 0 40 HEAB CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)ccc21 225122285 TTXVEVMCUNQJPV-UHFFFAOYSA-N 412.514 2.287 0 40 HEAB O=C(N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1N1CCc2ccccc2C1)c1cnco1 257298358 RLIXRZPMXLVVQE-SCPDWHHUSA-N 419.481 2.412 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)N[C@H](C)COc2ccccc2C)Oc2ccccc21 260453333 JTBKYGOQVFSIGF-OXQOHEQNSA-N 418.515 2.496 0 40 HEAB O=C(Nc1cccc(F)c1)c1nnc2n1C[C@H]1CN(C(=O)c3ccccn3)C[C@@H]1C2 306142581 XDVJFWOIZALKOY-UONOGXRCSA-N 406.421 2.009 0 40 HEAB O=C1[C@H](NS(=O)(=O)C[C@@H]2CCCCO2)CCN1c1cccc(OC(F)(F)F)c1 512172535 YZNURIDLEGZKPI-LSDHHAIUSA-N 422.425 2.179 0 40 HEAB O=C(CCN1CCCCC1)NC[C@H]1CCC2(CCN(c3ncccn3)CC2)CO1 585101111 DVKLOVFVYQAHLR-LJQANCHMSA-N 401.555 2.234 0 40 HEAB NC(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)c2ccc3[nH]ccc3c2)CCO1 585285510 YZRSUMLYGRRJFQ-JOCHJYFZSA-N 411.433 2.473 0 40 HEAB Cc1cc(C)nc(Nc2nccnc2[C@H]2CCCN2C(=O)/C=C/c2ccnn2C)n1 585293116 XGCLGQAQXPORDF-DKRLNXSXSA-N 404.478 2.737 0 40 HEAB O=c1ccc(-n2cncn2)nn1CC1CCN(c2ncccc2C(F)(F)F)CC1 585500531 JVIIESBIHUBSLS-UHFFFAOYSA-N 405.384 2.154 0 40 HEAB Cc1cc(=O)c(O)c(C2(CC(=O)NCC3(N(C)C)CCCCC3)CCOCC2)o1 1547139701 YCTBUEYGUUIORV-UHFFFAOYSA-N 406.523 2.473 0 40 HEAB biogenic C[C@H]1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)C1 2360872 JDULCTZIBSYMEN-KRWDZBQOSA-N 409.534 2.298 0 40 HEAB COC(=O)Cn1c(=O)n(Cc2ccco2)c(=N)c2c3c(sc21)COC(C)(C)C3 2445934 NPASDNLFUYGGBQ-UHFFFAOYSA-N 403.460 2.010 0 40 HEAB NC(=O)c1c(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)sc2c1CCCC2 3327832 ULQQUBWRYOLQDU-UHFFFAOYSA-N 416.455 2.293 0 40 HEAB COCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(F)cc2F)c1=O 4999963 GZFMAXCQWUODQT-UHFFFAOYSA-N 403.385 2.117 0 40 HEAB CCN1C(=O)C(=C(C)Nc2ccccc2C(=O)NC2CC2)C(=O)N(CC)C1=S 6585552 AZXSXNMQNJTSJU-UHFFFAOYSA-N 400.504 2.260 0 40 HEAB NC(=O)c1ccc(NC(=O)CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1 7251868 RAGVWYVPOHXQRN-HXUWFJFHSA-N 422.485 2.004 0 40 HEAB O=C(COC(=O)c1ccccc1F)NCC(=O)Nc1ccccc1Br 7398373 DTEXRPLFHMKZCO-UHFFFAOYSA-N 409.211 2.500 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2cc(F)ccc2F)cc1 7728618 HNBPZAJUBXSVFP-LBPRGKRZSA-N 412.414 2.122 0 40 HEAB COc1ccc(NC(=O)c2cc(Cl)ccn2)cc1S(=O)(=O)N1CCOCC1 7989622 REQMREVUQVEBJG-UHFFFAOYSA-N 411.867 2.017 0 40 HEAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)OCc1nc2ccccc2c(=O)[nH]1 8482205 HTSBIJKRCQKTDV-UHFFFAOYSA-N 404.426 2.383 0 40 HEAB CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2c(c1=O)SCC2 9560278 KSOXWARLCIJZLL-UHFFFAOYSA-N 405.501 2.049 0 40 HEAB O=C(CN1CCC(NC(=O)c2cc3ccccc3[nH]c2=O)CC1)Nc1ccccc1 11526920 ILDWWBKZFLUSAF-UHFFFAOYSA-N 404.470 2.361 0 40 HEAB COc1ccc(OC)c(NC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)c1 12895420 YMFHHUUOXGDAGM-SFHVURJKSA-N 409.442 2.294 0 40 HEAB biogenic Cc1cc(=O)c(C(=O)NCCCN2CCCCCC2=O)nn1-c1ccccc1F 13016575 VEKHPHHOECUJSH-UHFFFAOYSA-N 400.454 2.203 0 40 HEAB COc1cc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(F)c(F)c3)C2=O)cc(OC)c1 16462702 IMGSGIVSBQADEQ-HXUWFJFHSA-N 419.384 2.388 0 40 HEAB Cc1ccccc1OC[C@@H]1CCCN(C(=O)Cn2c(=O)c3ccccc3n(C)c2=O)C1 19237351 CJSKXVWKPUVYQU-GOSISDBHSA-N 421.497 2.326 0 40 HEAB CC1CCN(C(=O)CN2CCO[C@H](c3ccc(-c4cccc(C(N)=O)c4)cn3)C2)CC1 19692555 ZFTDEOIYQDYLJW-QFIPXVFZSA-N 422.529 2.479 0 40 HEAB CNc1cc([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc(CN(C)C(=O)CCOC)n1 19700968 LKLRXEWIDVZVNA-AWEZNQCLSA-N 415.469 2.173 0 40 HEAB CNC(=O)c1cnc([C@H]2CCN(C(=O)c3ccc(Oc4ncccn4)cc3)C2)nc1C 19757432 OXJMQNMMFLWQFV-INIZCTEOSA-N 418.457 2.357 0 40 HEAB CN(C(=O)COC(=O)c1nccnc1N)[C@@]1(c2ccccc2Cl)CCCCC1=O 21736419 LAQHMQPXAFNJQO-HXUWFJFHSA-N 416.865 2.366 0 40 HEAB Cc1ccc([C@H](CN2CCOCC2)NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 24097219 VKYKKEPSJYBWHN-IBGZPJMESA-N 418.515 2.118 0 40 HEAB Cc1cc(C(=O)Nc2ccc(Cn3cncn3)cc2)cc(S(=O)(=O)N(C)C)c1C 24629259 XLWOUELBCCSFIJ-UHFFFAOYSA-N 413.503 2.446 0 40 HEAB CCN(CC(=O)Nc1ccccc1N1CCOCC1)Cc1nc2ccccc2c(=O)[nH]1 25719521 LHBAZQNEMALDMZ-UHFFFAOYSA-N 421.501 2.220 0 40 HEAB CCN(C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)[C@@H]1CCS(=O)(=O)C1 32904930 SNLWCTSBGUHPMT-QGZVFWFLSA-N 422.528 2.137 0 40 HEAB O=[S@@](CCSc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccccc1 32931537 YDDQILSIDORCBH-RUZDIDTESA-N 412.558 2.002 0 40 HEAB O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ccc(Br)cn1 36006977 ASKUVBPADNUQOY-UHFFFAOYSA-N 403.280 2.241 0 40 HEAB CCN1CCN(CCCNC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)CC1 40089508 NIIBLWOZKMYJSZ-IBGZPJMESA-N 408.974 2.238 0 40 HEAB O=C1NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C(=O)N1C[C@@H]1CCCO1 59417335 WLVKQBPVZAKBKQ-IBGZPJMESA-N 422.485 2.286 0 40 HEAB CSc1ncccc1C(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1 70933344 KXBXJOCICODBNK-UHFFFAOYSA-N 406.533 2.029 0 40 HEAB Cn1ccnc1-c1cc2nc3c(c(N4CCn5c(nnc5C5CC5)C4)n2n1)CCCC3 72338542 RNALVBMPMZUSRN-UHFFFAOYSA-N 415.505 2.498 0 40 HEAB COC(=O)c1nc(NC(=O)[C@H](C)n2nnc3ccccc3c2=O)sc1CC(C)C 95477364 KTHFCYYVVOFYGA-NSHDSACASA-N 415.475 2.433 0 40 HEAB Cc1ccc(/C=C/S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 96137197 PMRQCYAZTPQGQD-NTEUORMPSA-N 422.528 2.429 0 40 HEAB O=C(c1cnc(O[C@@H]2CCOC2)c(Cl)c1)N1CCC(Oc2cnccn2)CC1 253408894 YWQAPVQULSSKAL-OAHLLOKOSA-N 404.854 2.376 0 40 HEAB Cc1nonc1CNC(=O)[C@]1(C)CCCCN1C(=O)c1ccnc(N2CCCC2)c1 257289780 QADVIASYOXJADG-NRFANRHFSA-N 412.494 2.074 0 40 HEAB Cc1nc([C@]2(C)CCCN(C(=O)C3CCOCC3)C2)nc2c1CC(=O)N2C(C)C 257290050 QBJBQVJQHKJMPF-JOCHJYFZSA-N 400.523 2.389 0 40 HEAB O=c1c(=O)n2c(nn1Cc1cccs1)[C@]1(CCN(Cc3ccc(F)cc3)C1)CC2 306128197 GTYREGIMVJILPN-OAQYLSRUSA-N 412.490 2.201 0 40 HEAB Cc1ccc(CN2CC[C@@]3(Cc4nn(Cc5ccccc5)c(=O)c(=O)n4C3)C2)s1 306128587 HFPZJKNXNRECBV-JOCHJYFZSA-N 408.527 2.272 0 40 HEAB Cc1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 408657398 JWCCGJIPTUQPSI-ZESOOZHZSA-N 410.470 2.308 0 40 HEAB Cc1ccc(CNC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 408704951 WBTVMRTXSNMCAW-OAHLLOKOSA-N 404.488 2.237 0 40 HEAB CN(C)CCN1C[C@@H](c2ccccc2)[C@@]2(CN(C(=O)Cc3ccccc3)CCO2)C1=O 585106625 CZFKQQCFUBGHDH-DHLKQENFSA-N 421.541 2.014 0 40 HEAB C[C@@H](NS(=O)(=O)c1cccc(Cl)c1O)c1cccc(S(=O)(=O)N(C)C)c1 1186508157 UDGDVSXAOKPZHE-LLVKDONJSA-N 418.924 2.335 0 40 HEAB Cc1cccc(OC[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc2ccccc2F)c1 1597099508 LNHXLDNCRCVVQQ-CDXJDZJCSA-N 414.477 2.222 0 40 HEAB O=C(Nc1cccc(C(=O)N2CCC[C@@H](O)C2)c1)c1cc2c(nc1O)CCCC2=O 1632133571 GVYMHKCTGJCFQE-OAHLLOKOSA-N 409.442 2.155 0 40 HEAB CSCC[C@H](NC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCC3)C(=O)O 2121773 SRRXPZYHRDSIMQ-AWEZNQCLSA-N 405.472 2.291 0 40 HEAB biogenic CC1=C(C(N)=O)[C@@H](c2cccc(Br)c2)N2N=C(c3ccco3)NC2=N1 3634917 WGPFJWCVXYXHGY-CQSZACIVSA-N 400.236 2.479 0 40 HEAB CCOC(=O)C1=C2S[C@@H](C)C(=O)N2C(N)=C(C(=O)OC)[C@H]1c1ccc(C)cc1 4517183 UKDBELSQEUBIFU-WCQYABFASA-N 402.472 2.174 0 40 HEAB COC(=O)CCn1c(SCC(=O)N2CCC[C@@H](C)C2)nc2ccccc2c1=O 5349451 NOZGUXJLBNRDMV-CQSZACIVSA-N 403.504 2.310 0 40 HEAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1 6534618 KZILWQXAIORQII-LJQANCHMSA-N 421.497 2.240 0 40 HEAB Cc1nn(C)c(C)c1/C=C/C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 6657805 TUYNQWGNXLTXJY-DVQDXYAYSA-N 421.501 2.494 0 40 HEAB O=C([C@H]1COc2ccccc2O1)N(Cc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 6931178 KBWBYSAWSDEUSQ-QFBILLFUSA-N 405.447 2.181 0 40 HEAB Cc1ccc(NC(=O)Cn2c(C)csc2=O)cc1S(=O)(=O)N1CCCCC1 7014793 GRNOZBLBMSJKBJ-UHFFFAOYSA-N 409.533 2.340 0 40 HEAB Cc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 7728549 OXBRMSUDINAWPI-HNNXBMFYSA-N 418.471 2.403 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCCc3ccccc32)cc1 8650887 CVPFUTVXHVBGGF-UHFFFAOYSA-N 416.499 2.138 0 40 HEAB Cc1cc(NC(=O)CSc2nnc(N3CCOCC3)n2-c2ccccc2C)no1 8719207 TUQWMMMSEHMDLD-UHFFFAOYSA-N 414.491 2.440 0 40 HEAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Oc1ccccc1 8726153 RTJFMYXMLIJTRH-UHFFFAOYSA-N 416.455 2.375 0 40 HEAB O=C(CSc1nnc(N2CCOCC2)n1C[C@@H]1CCCO1)Nc1ccccc1 11337624 WVBQKEBXEWZTPZ-INIZCTEOSA-N 403.508 2.025 0 40 HEAB CC(C)n1cc(C(=O)N2CCC3(CC2)C[C@@]2(CO3)NC(=O)c3ccccc3N2)cn1 12085469 WHEFNBIFCQVZPW-QFIPXVFZSA-N 409.490 2.411 0 40 HEAB O=C(CN1CCC[C@](O)(Cn2cnc3ccccc32)C1)Nc1ccc2c(c1)OCO2 12129354 OONHEYIYHLRRHH-JOCHJYFZSA-N 408.458 2.231 0 40 HEAB O=C1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc2N1 12234853 DBSSCQYBFCLQJX-UHFFFAOYSA-N 417.462 2.212 0 40 HEAB COc1ccc(NC(=O)Cc2c(C)nn(C)c2C)cc1S(=O)(=O)N1CCCCC1 12685386 QRYMGKYHDCJSGI-UHFFFAOYSA-N 420.535 2.401 0 40 HEAB O=C(CCNS(=O)(=O)c1ccccc1F)Nc1ccccc1N1CCCC1=O 12792294 GYEJTLUHPZQYOI-UHFFFAOYSA-N 405.451 2.260 0 40 HEAB CCc1c2c(=O)n(-c3cc(F)ccc3F)[nH]c2cc(=O)n1CCCN1CCOCC1 12866996 CYIITHFCXXBOEQ-UHFFFAOYSA-N 418.444 2.043 0 40 HEAB Cc1ccccc1CNC(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 12994211 MGVXXAYZGXYFJF-UHFFFAOYSA-N 419.522 2.147 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1C 13668816 RXTYKKGXIFXADR-UHFFFAOYSA-N 424.544 2.007 0 40 HEAB Cc1ccc2oc(C(=O)N3CCN(CC(=O)N4CCCCCC4)CC3)cc(=O)c2c1 14115387 XCETTWRHDVSSPQ-UHFFFAOYSA-N 411.502 2.262 0 40 HEAB CCOc1ccc(CN(C)Cn2nc(C(=O)NC)c3ccccc3c2=O)cc1OC 14205485 RPNRJZGEFFDRJC-UHFFFAOYSA-N 410.474 2.253 0 40 HEAB Cc1nc(C2CCN(C(=O)c3scnc3C)CC2)ncc1C(=O)N1CCOCC1 19752003 WPYRREQYNKVEOS-UHFFFAOYSA-N 415.519 2.042 0 40 HEAB Cc1nc([C@H]2CCCCN2C(=O)CN2CCOCC2)ncc1C(=O)Nc1ccccc1 19755815 NOVVNPZESINSKJ-HXUWFJFHSA-N 423.517 2.423 0 40 HEAB CCn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1c(C)nc2sccn12 23141492 KEYRETAJLPOVRA-LBPRGKRZSA-N 406.537 2.370 0 40 HEAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(Cc2cccs2)CC1 23735941 PQWYQERKEVAPDG-UHFFFAOYSA-N 419.572 2.491 0 40 HEAB COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3[C@H](C)CCC[C@H]3C)=C2)cc1OC 35312636 MNXUHNCCQKJRSN-ZIAGYGMSSA-N 421.519 2.357 0 40 HEAB CCc1ccccc1NC(=O)CN1CCN(C(=O)Cc2cn3ccsc3n2)CC1 36387057 JJQRVSZKRBKTIB-UHFFFAOYSA-N 411.531 2.284 0 40 HEAB Cc1ccccc1OC[C@H](C)NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1 44852688 WYCNIJVQBWQKEN-HNAYVOBHSA-N 404.488 2.106 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)NCc2cc(Br)ccc2F)o1 48253848 QIBQKWMSCQKLSA-UHFFFAOYSA-N 405.245 2.362 0 40 HEAB C[C@H](C(=O)NCc1cccs1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2 72326824 RZCDDEARXHZCNH-SZNDQCEHSA-N 412.515 2.317 0 40 HEAB COc1cc(NC(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)cc(OC)c1 89423982 TWAILDIJNSZNKQ-IBGZPJMESA-N 422.441 2.287 0 40 HEAB COC(=O)c1nc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3OC)C2)sc1C 96118709 YVDLSMMJDJMRHF-CQSZACIVSA-N 417.487 2.276 0 40 HEAB Cc1nnn(C23C[C@H]4C[C@H](CC(C(=O)N5CCN(c6ccccn6)CC5)(C4)C2)C3)n1 100891674 ZMOGAAXDCIPUTM-OTXOEQGISA-N 407.522 2.021 0 40 HEAB CCOC(=O)C1=NN(c2ccccc2OC)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12 100942436 QVJBNCUQBNXYME-MJGOQNOKSA-N 423.425 2.001 0 40 HEAB O=C1CCCN1c1ccc(S(=O)(=O)NCc2nc(-c3cccs3)no2)cc1 219221748 BMFMKSRDWMZOLI-UHFFFAOYSA-N 404.473 2.403 0 40 HEAB COc1ccc(CCCNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 225086163 JOMNGKZXPAGLGT-UHFFFAOYSA-N 402.472 2.260 0 40 HEAB O=C(c1cncc(Br)c1)N1CCN(c2cc3c(nn2)CCCC3)CC1 225791771 IRACCKUJNFRTDF-UHFFFAOYSA-N 402.296 2.475 0 40 HEAB COc1ccc(S(=O)(=O)N2CC[C@H](c3ncncc3-c3ccnc(N)c3)C2)cc1 257214786 CNKYOYHSNQWAII-HNNXBMFYSA-N 411.487 2.308 0 40 HEAB CCN1CCC[C@]2(CN(C(=O)c3cnc4cc(C)ccn4c3=O)CC(F)(F)C2)C1=O 306130719 JNROHAOAJINZCG-FQEVSTJZSA-N 418.444 2.113 0 40 HEAB Cc1cc(N2CCOCC2)ccc1NC(=O)N1CCC[C@H]1C(=O)N1CCSCC1 525128042 RCXPBAAMKNTGAD-IBGZPJMESA-N 418.563 2.403 0 40 HEAB CCC(=O)N[C@H](C(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1)c1ccccc1 534202777 JPWMPBIPVNTCHU-QFIPXVFZSA-N 405.502 2.475 0 40 HEAB COc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H]2C=CS(=O)(=O)C2)c(OC)c1 575425497 FNUHYNFVAYXNCG-OAHLLOKOSA-N 409.485 2.210 0 40 HEAB O=C([C@H]1CN(c2ncc(Cl)cc2Br)CCO1)N1CCSCC1 1888914298 MIIKPEHMFANCEO-GFCCVEGCSA-N 406.733 2.278 0 40 HEAB CC(C)(C)OC(=O)N1CCN(c2ncnc3[nH]cnc23)C[C@@H](Cc2ncccn2)C1 2037844063 MTUSRUMZULSGLA-CQSZACIVSA-N 410.482 2.059 0 40 HEAB COc1cc(OC)cc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCO3)c1 932311 VDOWDVDKWXDMAH-UHFFFAOYSA-N 415.431 2.139 0 40 HEAB CCOC(=O)Cn1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)c2ccccc21 2366069 QEMTVGDTZZUKHL-OVCLIPMQSA-N 402.428 2.414 0 40 HEAB C[C@@H]1CN(C(=O)COC(=O)c2ccc(I)cc2)C[C@@H](C)O1 3253700 KXHHLLMHCICBOI-GHMZBOCLSA-N 403.216 2.084 0 40 HEAB CCOC(=O)CNC(=O)CSc1nnc2c3c4c(sc3ncn12)C[C@@H](C)CC4 4188720 XNNKKSOTZXLKCS-JTQLQIEISA-N 419.532 2.235 0 40 HEAB CCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(OC)cc2OC)n(C)c1=O 4248940 ZWROBKGAAXBHDH-UHFFFAOYSA-N 413.478 2.256 0 40 HEAB CC(C)CCNC(=O)CN(C[C@@H]1CCCO1)C(=O)CCC(=O)Nc1nccs1 4399763 FCIXSBOEXRHTFN-HNNXBMFYSA-N 410.540 2.032 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCOC)C2)cc1Cl 4944027 ROXOUIDMNVHVAA-AWEZNQCLSA-N 418.943 2.292 0 40 HEAB CCOc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)cc1 4969710 RFQJJVFEDIUGBY-MOPGFXCFSA-N 407.430 2.326 0 40 HEAB COC(=O)c1c(NC(=O)CN2CCC3(CC2)OCCO3)c2c(C)cccc2n1C 5516105 CMHBXGYNDDOESP-UHFFFAOYSA-N 401.463 2.051 0 40 HEAB COc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1S(=O)(=O)N1CCOCC1 5679905 FCDUXNDQFQQHNE-UHFFFAOYSA-N 412.414 2.247 0 40 HEAB CC(C)[C@H](NC(=O)CCCCCNC(=O)N1CCn2c1nc1ccccc12)C(=O)O 6623959 ZXYBFPKQCVGTGC-SFHVURJKSA-N 415.494 2.352 0 40 HEAB biogenic O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)cc1 7708328 HPTIBUSAZHNAIJ-UHFFFAOYSA-N 401.488 2.451 0 40 HEAB CCN(CCNC(=O)CN1CCC(C(=O)N2CCCC2)CC1)c1cccc(C)c1 10400174 NDMKTBUQHSQQPU-UHFFFAOYSA-N 400.567 2.272 0 40 HEAB COc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)NC3CCCCC3)CC2=O)c(OC)c1 11833067 KPKUWXPYNMICLD-LSDHHAIUSA-N 418.490 2.437 0 40 HEAB COc1cc2c(cc1CN1CCC(c3nnsc3S(C)(=O)=O)CC1)OCO2 12121334 DHYILMWUBODDRL-UHFFFAOYSA-N 411.505 2.059 0 40 HEAB C[C@H]1CN(C(=O)[C@@H](C)N2CC3(CCN(C)CC3)Oc3ccccc3C2=O)C[C@@H](C)O1 12142624 KFJKUXDNCVRZDS-FGTMMUONSA-N 415.534 2.010 0 40 HEAB O=C(CCn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1ccc2c(c1)OCCO2 12440202 YZEQYOGGSDNGCO-UHFFFAOYSA-N 417.425 2.382 0 40 HEAB O=C(CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)Nc1nncs1 12540219 NYBUOMSFBUGFFU-UHFFFAOYSA-N 413.550 2.229 0 40 HEAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1nccs1 13573080 OHXGQMSFNNMJHJ-NWDGAFQWSA-N 406.558 2.381 0 40 HEAB COc1ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c2cc(F)ccc2OC)c1 13581012 WDPLBCDOXQKENB-UHFFFAOYSA-N 412.439 2.111 0 40 HEAB Cc1ccc(NC(=O)[C@H](NC(=O)Nc2ccccc2)C(C)C)cc1S(N)(=O)=O 14121367 FMFSCNZVMROKNE-QGZVFWFLSA-N 404.492 2.427 0 40 HEAB C[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(S(N)(=O)=O)cc1 14129643 IWFVSVYNVPAQSF-JTQLQIEISA-N 408.423 2.392 0 40 HEAB CCO[C@@H]1C=C[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@]1(O)COC(=O)c1ccccc1 14489525 RDUAKQUSLVHHOC-DZCCDHAISA-N 412.438 2.136 0 40 HEAB biogenic,in-vitro Cc1nc(-c2ccc(CNC(=O)C3=CN4CCS(=O)(=O)N=C4C=C3)s2)cs1 16106389 HYOSTDOXMCAUFS-UHFFFAOYSA-N 420.541 2.294 0 40 HEAB Cc1cccc(CN2CC[C@H](c3nc4c(c(=O)[nH]3)CCN(C(=O)C3CCC3)C4)C2)n1 19236156 VUMHVLJIGXQOHZ-KRWDZBQOSA-N 407.518 2.148 0 40 HEAB Cc1nc(C)n([C@@H](C)CNC(=O)C2CCC3(CC2)CNC(=O)c2ccccc2O3)n1 19285674 XKIUGLXPJNFELK-KKXDOQTMSA-N 411.506 2.324 0 40 HEAB NC(=O)Cc1csc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCCC3)n1 19661991 FHNMIAAFQCNJAF-UHFFFAOYSA-N 401.414 2.294 0 40 HEAB CCCn1c(SCc2c(C(=O)OCC)sc(N)c2C(=O)OCC)n[nH]c1=O 21128827 LNMIORMCURYJQI-UHFFFAOYSA-N 414.509 2.271 0 40 HEAB O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1nc(CN2CCOCC2)cs1 21129470 VUXCMDQHFMICPZ-HNNXBMFYSA-N 404.517 2.417 0 40 HEAB COCC(=O)N1CCCc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc21 21756726 QYEVSNFXMJOXMA-UHFFFAOYSA-N 420.487 2.430 0 40 HEAB COc1ccc(-n2ncc3c(N4CCN(C(=O)c5ccco5)CC4)ncnc32)cc1 22864269 YESOSWVBGOPOEP-UHFFFAOYSA-N 404.430 2.380 0 40 HEAB Cc1ccc(N2N=C(C(=O)NCCOc3cccc4c3OC(C)(C)C4)NCC2=O)cc1 25303029 SIZVMMBWAFWIDV-UHFFFAOYSA-N 422.485 2.153 0 40 HEAB C[C@@H]1CN(S(=O)(=O)CCNC(=O)C2(c3cccc(Cl)c3)CCC2)C[C@@H](C)O1 29185621 KEWWZAQFWLXLDT-HUUCEWRRSA-N 414.955 2.317 0 40 HEAB C[C@H]1C[C@@H]1C(=O)NCC(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 30578536 ACRWAINEVOKRGI-SJCJKPOMSA-N 405.451 2.337 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCN(C[C@@H](O)COc3ccccc3F)CC2)cc1 32814792 DCXOHDCEBGOJAR-GOSISDBHSA-N 422.522 2.270 0 40 HEAB Cc1ccccc1[C@@H](C)NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C 32946539 XVMPGWANWPZDGI-CYBMUJFWSA-N 418.544 2.499 0 40 HEAB Cc1ccc(CN(Cc2ncc(C(=O)O)c(N3CCCCC3)n2)S(C)(=O)=O)cc1 49469241 QSBVPMJNEHTBHM-UHFFFAOYSA-N 418.519 2.435 0 40 HEAB CCC[C@@H](C)NC(=O)[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NCC)c2)C1 50736532 AWEKITHDFPXKLY-WBVHZDCISA-N 409.552 2.142 0 40 HEAB COc1ccccc1NC(=O)Cc1noc(CN2CCC[C@H](c3ccncn3)C2)n1 70038855 APRBPPQKDNDFBQ-HNNXBMFYSA-N 408.462 2.429 0 40 HEAB COc1ccccc1CNC(=O)CNC(=O)N1CCN(c2ccc(Cl)cc2)CC1 71284905 XGMDAYPVMHJDRC-UHFFFAOYSA-N 416.909 2.497 0 40 HEAB COc1cccc(CNC(=O)CN2CCC3(CC2)Nc2ccccc2C2=NCCN23)c1 72327105 BFBDTQRVIHTYTD-UHFFFAOYSA-N 419.529 2.291 0 40 HEAB O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)[C@H]1Cc2ccccc2O1 78716933 VSNJHABPSHPHOZ-HXUWFJFHSA-N 400.500 2.207 0 40 HEAB C[C@H](C(=O)NCc1ccccc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 89478881 RJEVRNHHOPVHMJ-XYSGSMRZSA-N 413.543 2.310 0 40 HEAB COC(=O)N[C@@H](C(=O)N1CCC[C@H](CNC(=O)c2ccncc2Cl)C1)C(C)C 95448209 PGWDCOUHJUCDCY-CZUORRHYSA-N 410.902 2.084 0 40 HEAB O=C(O)CCCCNC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1 95970549 NTQOOEKQUMFJBV-DHZHZOJOSA-N 406.460 2.142 0 40 HEAB CC(=O)N1CCCC[C@H]1C(=O)OCc1coc(-c2ccc(S(C)(=O)=O)cc2)n1 95976745 RWQNRVSDUBGSIP-KRWDZBQOSA-N 406.460 2.189 0 40 HEAB COc1ccc(-c2nn([C@@H](C)C(=O)N3C[C@H](C)O[C@H](C)C3)c(=O)cc2OC)cc1 107924428 WSJDPNHONULBHO-ZNMIVQPWSA-N 401.463 2.124 0 40 HEAB CS(=O)(=O)N(CCCC(=O)NCCc1ccc(F)cc1)c1ccc2c(c1)OCO2 224115990 NLKWAWITWKUHEO-UHFFFAOYSA-N 422.478 2.460 0 40 HEAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccccc1)S(C)(=O)=O 224988766 VMYOFMGYQSYTKT-MRXNPFEDSA-N 403.504 2.316 0 40 HEAB COc1ccc([C@H]2[C@@H](C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC(=O)N2C)cc1 257198926 LUMCXWNBZRTCQR-GHORPLNESA-N 421.497 2.022 0 40 HEAB Cc1n[nH]c(C)c1CCC(=O)N1CCC2(CC1)C[C@@H](O)[C@H](c1ccccc1)NC2=O 257304349 SLFNLGRURGGDQZ-CTNGQTDRSA-N 410.518 2.190 0 40 HEAB CC(C)OC(=O)c1cccc(NC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 408618726 FGMYUTUMXNWESG-BUJXUYPKSA-N 408.454 2.243 0 40 HEAB O=C(CCN1CCCCC1)NC[C@@H]1CCC2(CCN(c3ncccn3)CC2)CO1 585101110 DVKLOVFVYQAHLR-IBGZPJMESA-N 401.555 2.234 0 40 HEAB Cn1cnc(S(=O)(=O)N2CC[C@@H](COc3ccc(-c4cccc(F)c4)nn3)C2)c1 1888916388 KCLLIAIUMWJJIH-CQSZACIVSA-N 417.466 2.106 0 40 HEAB CS(=O)(=O)c1ccc(CCC(=O)NC[C@H](O)c2ccc(-n3cccn3)cc2)cc1 1888959782 QHCHPPOEFVKDFD-FQEVSTJZSA-N 413.499 2.058 0 40 HEAB O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1ccc(N2CCOCC2)cc1 3256841 SIFBNQQTFTWVIB-UHFFFAOYSA-N 407.426 2.160 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(C(F)(F)F)cc2)cc1 3313258 HCIPWWPADSPQSJ-UHFFFAOYSA-N 402.350 2.148 0 40 HEAB CCN(C(=O)CSc1ncnc2sc3c(c12)CCC3)[C@@H]1CCS(=O)(=O)C1 3363296 LORGOAZZEIXYEG-LLVKDONJSA-N 411.574 2.308 0 40 HEAB Cc1cc(C)n2c(SCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)nnc2n1 3428909 QHSHFMCABSHQDI-UHFFFAOYSA-N 402.455 2.069 0 40 HEAB COc1cccc(N2C[C@H](NC(=O)N3CCN(c4ccccc4F)CC3)CC2=O)c1 4272606 MFVQLJCHHFSSGW-MRXNPFEDSA-N 412.465 2.471 0 40 HEAB COCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2Cl)c1=O 4999947 ZKNIULAMGBSTSN-UHFFFAOYSA-N 401.850 2.492 0 40 HEAB COc1ccc(OCc2nnc(SCC(=O)Nc3c(C)nn(C)c3C)n2C)cc1 5474760 SLKFPODRNAILFT-UHFFFAOYSA-N 416.507 2.484 0 40 HEAB CC(C)Cn1c(CCC(N)=O)nnc1S[C@H](C)c1nc2ccccc2c(=O)[nH]1 7674207 AFNJCGAUCKOJLL-GFCCVEGCSA-N 400.508 2.442 0 40 HEAB CCOc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)O)cc3)C2)cc1 8732574 VAYOVWYGMRZBAN-MRXNPFEDSA-N 412.442 2.218 0 40 HEAB CC[C@@]1(C)NC(=O)N(NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)C1=O 8747832 FFALDYGGCAIDQM-HXUWFJFHSA-N 400.435 2.165 0 40 HEAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CC(=O)N1CCN(C=O)CC1 9581874 XGNQGZPCGPPFKP-HSZRJFAPSA-N 416.481 2.322 0 40 HEAB C[C@H](C(=O)Nc1ccc(Cl)cc1)n1cc(S(=O)(=O)N2CCCC2)ccc1=O 9835200 MLYSZYLYLMOBEZ-CYBMUJFWSA-N 409.895 2.486 0 40 HEAB O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)OCC(=O)N1CCCCC1 11053413 UVAFPRDJTFIJPG-UHFFFAOYSA-N 404.488 2.064 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1CCN(C2CC2)CC1 11527219 KSMFTAYHNRGWJX-SFHVURJKSA-N 413.971 2.386 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H]3CN(C(=O)CC(C)C)C[C@@H]32)c1 12220125 LUXHOPJUVRTAPB-WBVHZDCISA-N 410.536 2.361 0 40 HEAB Cc1nn(CC(=O)Nc2ccc3c(c2)OCO3)c(=O)c2c1cnn2-c1ccccc1 12227917 IQAQLYZYUYBZPX-UHFFFAOYSA-N 403.398 2.258 0 40 HEAB CC[C@H](Cn1nc(-c2cccs2)ccc1=O)NC(=O)Cn1nnc2ccccc21 12276256 NEUKVMSGPJUDJR-CQSZACIVSA-N 408.487 2.312 0 40 HEAB O=C(CSc1nnc2c(=O)n(-c3cccc(F)c3)ccn12)NCCc1ccccc1 12414762 HWAGIPNWTQADOZ-UHFFFAOYSA-N 423.473 2.470 0 40 HEAB COc1ccccc1-n1ccn2c(=O)n(Cc3ccc(F)cc3Cl)nc2c1=O 12415691 NAZFXFFKAJDHRR-UHFFFAOYSA-N 400.797 2.496 0 40 HEAB COc1cc(CNC(=O)N2CCN(C(=O)c3ccccc3)CC2)cc(OC)c1OC 12784265 UOGOCIKGZFZCIJ-UHFFFAOYSA-N 413.474 2.380 0 40 HEAB CCN(CC(=O)Nc1cccc(NC(C)=O)c1)S(=O)(=O)c1cc(F)ccc1OC 13581283 MWZPAXPAQZCBEZ-UHFFFAOYSA-N 423.466 2.442 0 40 HEAB CCOC(=O)C1=NO[C@H](Cc2c(Br)c(OC)c3c(c2OC)OCO3)C1 14987679 QMHZRDQNIPJMLG-MRVPVSSYSA-N 416.224 2.446 0 40 HEAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COC(=O)c1ccc(Cl)cc1 16743279 FVODHCDJFBONQT-LLVKDONJSA-N 408.863 2.122 0 40 HEAB CNC(=O)c1[nH]c(C2CCN(C(=O)[C@H]3CCCO3)CC2)nc1-c1ccc(OC)cc1 19698866 MOXSKGCVEQMEQT-QGZVFWFLSA-N 412.490 2.330 0 40 HEAB C[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H](N2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)C1 19699856 YOZQFRRGZLGRGO-RLLQIKCJSA-N 424.545 2.220 0 40 HEAB CNc1nc([C@@H]2CCCN(C(C)=O)C2)nc2c1CCN(C(=O)c1scnc1C)C2 19708810 TXRBAPJPYGSMTG-CQSZACIVSA-N 414.535 2.208 0 40 HEAB O=C(NCCCN1CCOCC1)c1ccccc1NC(=O)c1cccnc1Cl 19897322 KUIAOMJYEHPIBN-UHFFFAOYSA-N 402.882 2.439 0 40 HEAB COCCNC(=O)C[C@@H](c1ccc(OC)cc1)N(C)S(=O)(=O)c1ccccc1 19935805 SYROXQMCEWIIGA-IBGZPJMESA-N 406.504 2.210 0 40 HEAB COC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 20244622 BACCPDXUMZQEMP-UHFFFAOYSA-N 419.503 2.342 0 40 HEAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(O)[nH]c(=O)n(-c2ccc(C)cc2)c1=O 20611384 SPSZQGMODAWVQN-FQEVSTJZSA-N 418.453 2.265 0 40 HEAB biogenic C[C@@H](OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)N1CCc2ccccc2C1 21249589 ABZABKJDKZZARL-CQSZACIVSA-N 402.472 2.188 0 40 HEAB CCCCN(C)S(=O)(=O)c1ccc(NCC(=O)NC(=O)NC2CCCC2)cc1 22358032 USAKFDMBAAXUDA-UHFFFAOYSA-N 410.540 2.288 0 40 HEAB O=C1CN(c2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)CCN1 23381110 ZOIMPWJIHDIKEP-UHFFFAOYSA-N 415.544 2.188 0 40 HEAB CCOc1ccc(OCC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc1 23752295 KWUKABAUXWVQGP-JOCHJYFZSA-N 411.458 2.439 0 40 HEAB C[C@H]1CCCN(Cc2csc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)n2)C1 28682404 IKZQPMBFUYYPLM-ZDUSSCGKSA-N 405.524 2.178 0 40 HEAB O=C([C@H]1COc2ccccc2O1)N(Cc1cccc(F)c1)[C@@H]1CCS(=O)(=O)C1 32594211 VXDWYMLBYQJWFR-VQIMIIECSA-N 405.447 2.181 0 40 HEAB CCOc1ccc2nc(C)cc(SC[C@@H](NC(=O)CCC(=O)O)C(=O)O)c2c1 32824410 HMPVBWRRNMIRDN-OAHLLOKOSA-N 406.460 2.468 0 40 HEAB CCCCC[C@H](C)NC(=O)CSc1nnc(CCC(N)=O)n1C[C@@H]1CCCO1 36713352 JXZJHCMTKMTBRV-GJZGRUSLSA-N 411.572 2.052 0 40 HEAB CC(C)C(=O)N1CCCc2cc(C(=O)CN3CCN(c4ncccn4)CC3)ccc21 36741258 MLKVDXSFEUSEJC-UHFFFAOYSA-N 407.518 2.417 0 40 HEAB COc1ccc(CCCNC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 44907164 PTGPCNRVSQPNMK-FQEVSTJZSA-N 418.515 2.361 0 40 HEAB CCS(=O)(=O)c1ccc(O)c(NC(=O)C2=NN(c3ccccc3)[C@@H](C(C)=O)C2)c1 60349333 IOXKZHNAAZELLX-GOSISDBHSA-N 415.471 2.348 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)c3snc(C(=O)NC(C)C)c3N)CC2)cc1 62006835 HXFGNYAAWZLCMR-UHFFFAOYSA-N 415.519 2.029 0 40 HEAB CC(=O)Nc1cccc(-c2nccnc2[C@@H]2CCCN(C(=O)CN3CCOCC3)C2)c1 72358991 VCQLBQDRRCPDFW-LJQANCHMSA-N 423.517 2.140 0 40 HEAB COc1ccccc1C[C@@H](CNC(=O)[C@H]1CCCN1C(=O)c1cccs1)C(=O)O 95464093 ONJZOCPWDUXEDY-JKSUJKDBSA-N 416.499 2.421 0 40 HEAB Cc1cccc(CN2CCC3(CC2)C(=O)N(c2cnn(C)c2)CCN3CC2CC2)n1 96230333 GBVOTCVERHFZMD-UHFFFAOYSA-N 408.550 2.217 0 40 HEAB COc1cc(OC)cc(N2C(=O)[C@@H]3N=NN(c4cc(OC)cc(OC)c4)[C@H]3C2=O)c1 101260869 MNSZSQFUAPDRFK-QZTJIDSGSA-N 412.402 2.219 0 40 HEAB COc1ccc(-c2noc(CN(C)C(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)n2)cc1 102785280 JFRUJIKMLNZNKO-IRXDYDNUSA-N 424.457 2.045 0 40 HEAB CCCSc1nnc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)s1 225460560 PANOQVSITUFFRH-UHFFFAOYSA-N 412.518 2.214 0 40 HEAB Cc1nc2ccccc2n1CCCC(=O)N1C[C@@H](O)[C@@H](Cc2cn3ccnc3cn2)C1 257210335 BUENSYXXJCTRNY-LAUBAEHRSA-N 418.501 2.230 0 40 HEAB O=C(CN1CC[C@@]2(CCCO2)[C@@H](O)C1)Nc1ncc(Cc2ccccc2F)s1 257294008 QSAXHLGTBFOVSG-PXNSSMCTSA-N 405.495 2.427 0 40 HEAB CCc1ccc(CNC(=O)c2ccccc2NC(=O)C(=O)NC[C@H]2CCCO2)cc1 408709469 AWVNGWAWLYBVMI-GOSISDBHSA-N 409.486 2.413 0 40 HEAB CCn1cc(-c2noc(CNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)n2)cn1 575615232 CPSFGOPVQRWCGR-UHFFFAOYSA-N 417.369 2.330 0 40 HEAB O=C(NCC1CCOCC1)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccc(-n3ccnc3)cc2)C1 585108746 TUXARAYUXYZETA-MDNUFGMLSA-N 424.545 2.395 0 40 HEAB C[C@@H](Oc1ccccc1)c1nn2c([C@@H]3CCCN(S(C)(=O)=O)C3)nnc2s1 1501040438 RNQNGAGLXPWSSL-CHWSQXEVSA-N 407.521 2.465 0 40 HEAB NCCCC/C(N[C](CCc1ccccc1)C(=O)O)=C(\O)[N+]1=C(C(=O)O)CCC1 1560411637 XQWRWQSTAVBXQG-KNTRCKAVSA-O 403.479 2.013 0 40 HEAB COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(OCC(=O)O)cc2)cc1 814163 UBYWQACALJOMCR-IBGZPJMESA-N 411.414 2.425 0 40 HEAB O=C(CSc1ncnc2sc3c(c12)CCC3)NCCN1C(=O)CSC1=O 2653552 WDXAPCAWTMMJDP-UHFFFAOYSA-N 408.530 2.084 0 40 HEAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1 3187283 OSXGGTATTOZUDB-UHFFFAOYSA-N 407.517 2.228 0 40 HEAB Cc1cccc(NC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2cccs2)c1C 4569594 DJZPCYGHVDNKDH-OAHLLOKOSA-N 421.544 2.273 0 40 HEAB COC[C@@H](C)NC1=NN=C(c2ccc(S(=O)(=O)N3CCCCC3)cc2)CS1 5935760 BNDBAYLBFXIYEV-CQSZACIVSA-N 410.565 2.293 0 40 HEAB COc1cccc(OC)c1C(=O)OCC(=O)Nc1cc2c(cc1C(C)=O)OCO2 7184548 FXJZOSQSUMPDQB-UHFFFAOYSA-N 401.371 2.431 0 40 HEAB Cn1c(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)nnc1C1CC1 7235214 MNQYJAKWKQWNMC-HNNXBMFYSA-N 406.533 2.005 0 40 HEAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C(=O)N3CCCCC3)c2)CC1 7604476 XMVRMJOGPLHSBM-UHFFFAOYSA-N 423.535 2.084 0 40 HEAB C[C@H](Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccccc1F 7779623 NAUXQYRKASKKIN-AWEZNQCLSA-N 407.467 2.286 0 40 HEAB COCCNC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 8720697 BZMMPKXLCGYXAK-UHFFFAOYSA-N 407.515 2.247 0 40 HEAB CC(C)[C@H](NC(=O)c1cccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1)C(=O)O 9129424 FDWHJQPUYLRTSP-OALUTQOASA-N 421.453 2.419 0 40 HEAB COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1Cl 9226964 IQTVWQOGGXNWAH-UHFFFAOYSA-N 420.882 2.153 0 40 HEAB CCc1ccccc1NC(=O)CN(C)C(=O)CNC(=O)c1ccc(Br)o1 9253259 NYUBEBGLHIRXNO-UHFFFAOYSA-N 422.279 2.431 0 40 HEAB C[C@@H](c1ccccc1)N1C(=O)N[C@@H](CCC(=O)NCc2ccc3c(c2)OCO3)C1=O 9484821 FFXWVTHSCSLRNP-YOEHRIQHSA-N 409.442 2.493 0 40 HEAB O=C(COC(=O)c1cccnc1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9539642 ZIEDLJAYAZYCMI-UHFFFAOYSA-N 423.878 2.315 0 40 HEAB CC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)Nc1cccc(Cl)c1)C2=O 10055786 TZJBDUMMOPSUAO-UHFFFAOYSA-N 407.854 2.322 0 40 HEAB CC1=NN(C)c2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2[C@H]1C 10368877 CDEWDPRORYJPSJ-JTQLQIEISA-N 404.833 2.124 0 40 HEAB O=S(=O)(NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccs1 10680045 YDILFQDDWCJIQD-UHFFFAOYSA-N 404.510 2.019 0 40 HEAB COc1cc(C(=O)O[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1OCC(N)=O 10906189 HIKGYGOAOLDZQP-CYBMUJFWSA-N 416.430 2.135 0 40 HEAB CC(=O)NCc1ccc(-c2csc(NC(=O)Cn3c(=O)cnc4ccccc43)n2)o1 12051649 VFRGBYSDZNXXEK-UHFFFAOYSA-N 423.454 2.388 0 40 HEAB CC(C)c1nc2ccccc2c2nn(CC(=O)Nc3ccc4c(c3)COC4=O)c(=O)n12 12181957 LRJWFWIVDHFSDW-UHFFFAOYSA-N 417.425 2.477 0 40 HEAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)N[C@@H](c3cccc(F)c3)c3nccn3C)ccc21 12575946 ORFTXHBAJDABTM-SFHVURJKSA-N 421.432 2.102 0 40 HEAB O=C(Cc1c[nH]c2ccccc12)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12767114 WQONXDSHKKUWNJ-OAQYLSRUSA-N 405.454 2.221 0 40 HEAB CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 12878888 PGKZDBLPSWBQQE-JVPBZIDWSA-N 423.469 2.089 0 40 HEAB biogenic CN(C)C1(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)CCCCC1 12927874 INGAEXNNEXXKFU-UHFFFAOYSA-N 407.580 2.468 0 40 HEAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)O[C@@H](C(=O)NC1CC1)c1ccccc1 12976276 BBSMZVGOCHNWML-GOSISDBHSA-N 413.474 2.194 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1C(=O)N1CCOCC1 13646859 ZFEPVMCYGQDKHL-UHFFFAOYSA-N 416.499 2.309 0 40 HEAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1 13670727 GQFYIUVPYUKFIM-UHFFFAOYSA-N 405.476 2.115 0 40 HEAB COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)Nc3ccc5c(c3)OCO5)[C@H]4C2=O)cc1 15905542 OASCBZDYKZJRRF-XDTJVVMOSA-N 420.421 2.349 0 40 HEAB C[C@H]1Oc2ccccc2C=C1/C=c1/sc2nc(=O)c(Cc3ccccc3)nn2c1=O 17201551 RCTSFUITVXNDFQ-GNUZOCDUSA-N 415.474 2.466 0 40 HEAB Cc1cccc(C)c1Nc1noc2c1CN(C(=O)CN1C(=O)NC(C)(C)C1=O)CC2 19235778 FXWKFISNZYTXFV-UHFFFAOYSA-N 411.462 2.250 0 40 HEAB Cn1c(C(=O)Nc2ccc(N3CCCCC3)c(C(F)(F)F)c2)cc(=O)n(C)c1=O 19288709 MAQXCVXEJCUFCN-UHFFFAOYSA-N 410.396 2.345 0 40 HEAB CCN1C[C@H](C(=O)N2CCC[C@H]([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)C2)CC1=O 19526894 TUMZMKDHLWMHCW-XUWVNRHRSA-N 409.481 2.289 0 40 HEAB CC1CCC(CNC(=O)Cn2nc(C(F)(F)F)nc2N)(N2CCCCC2)CC1 19654762 FYAVHYOVNYYIRQ-UHFFFAOYSA-N 402.465 2.430 0 40 HEAB CC1CCC2(CC1)NC(=O)N(CN1CCN(Cc3ccc4c(c3)CCO4)CC1)C2=O 22777291 HZRLZZBNJKDCHR-UHFFFAOYSA-N 412.534 2.197 0 40 HEAB Cc1ccc(NC(=O)CCNC(=O)NCc2ccccc2)cc1S(=O)(=O)N(C)C 23321779 FYRGLYZFURMNIR-UHFFFAOYSA-N 418.519 2.073 0 40 HEAB O=C([C@H]1CCCO1)N1CCN(Cc2cc(=O)n3c(-c4ccccc4)csc3n2)CC1 25685837 YYJUICPMOOSUNK-LJQANCHMSA-N 424.526 2.246 0 40 HEAB CCOC(=O)C1=C(Cn2cnc3cc(F)ccc3c2=O)NC(=O)N[C@@H]1c1ccccc1 32829536 VECWJZHTUHNTMD-LJQANCHMSA-N 422.416 2.407 0 40 HEAB Cc1[nH]c(=O)[nH]c(=O)c1CCc1nnc(SCC(=O)c2ccc(Cl)cc2)o1 35597108 MNBPWBXDQUMMEP-UHFFFAOYSA-N 406.851 2.168 0 40 HEAB C[C@H](C(=O)Nc1ccccc1F)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 37208923 TYZMULNSOOGLFP-MRXNPFEDSA-N 405.495 2.300 0 40 HEAB NC(=O)c1cc(NC(=O)Cn2cnc3ccc(Br)cc3c2=O)ccc1F 40133518 IEKQPMUSFPFHMO-UHFFFAOYSA-N 419.210 2.036 0 40 HEAB C[C@H]1CN(S(=O)(=O)CCNC(=O)Nc2ccc(-c3nccs3)cc2)C[C@H](C)O1 48274268 DTZYEUKTBNRYMR-KBPBESRZSA-N 424.548 2.371 0 40 HEAB O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccccc1C(=O)NC1CCCC1 57358806 GYJKHKLAVVQPFF-UHFFFAOYSA-N 424.501 2.349 0 40 HEAB CCN1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2cnn(C)c2C)CC1 58166236 GNDIWIHDBCRDFG-YYWHXJBOSA-N 415.582 2.445 0 40 HEAB O=C(CNc1c(F)cc(F)cc1F)N1CCN(S(=O)(=O)c2ccccc2)CC1 78999184 WOHDSQSLUAADRQ-UHFFFAOYSA-N 413.421 2.049 0 40 HEAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)N1CC[C@@]2(O)CCCC[C@H]2C1 79464663 YJSTZSJNNDVISE-LQWHRVPQSA-N 406.548 2.241 0 40 HEAB CC(C)(C)OC(=O)[C@@H](NC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccccc1 89694280 YGQRMYYZAQHXCL-BQFCYCMXSA-N 400.475 2.361 0 40 HEAB CCC(CC)[C@@H](C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1)N1CCOCC1 95401782 NZJVVQOPLQUMGT-VXKWHMMOSA-N 421.557 2.452 0 40 HEAB COC(=O)CCSc1ncccc1NC(=O)CCc1c(C)nc2ncnn2c1C 96012175 OQKGAJWRILNJAZ-UHFFFAOYSA-N 414.491 2.363 0 40 HEAB O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)N[C@H](CO)Cc1ccc(O)cc1 96013202 QZHJACBRYIQZPU-ZDUSSCGKSA-N 400.403 2.114 0 40 HEAB COc1cccc(CNC(=O)c2ccc3nnc([C@@H]4CCN(C(=O)N(C)C)C4)n3c2)c1 96156256 CVANUCYAGLFYGL-MRXNPFEDSA-N 422.489 2.139 0 40 HEAB Cn1c(CCCNC(=O)CCCn2nnc3ccccc3c2=O)nc2ccccc21 96232687 YDYSCBCALQCWKC-UHFFFAOYSA-N 404.474 2.207 0 40 HEAB CN(C)c1ccc(S(=O)(=O)NC[C@@H]2CCN(C(=O)Cc3ccccc3)C2)cc1 97117757 MKYAUEFAXWDEDF-SFHVURJKSA-N 401.532 2.122 0 40 HEAB O=C(OCc1ccccc1)[C@@H]1CSCN1S(=O)(=O)c1ccc2c(c1)OCCO2 97125268 ICPCNCHWBPORCU-INIZCTEOSA-N 421.496 2.265 0 40 HEAB O=C(C1CC1)N1CCc2nc3cc([C@@H]4CCCCN4C(=O)C4CC4)nn3c(O)c2C1 100234795 JUEILYGCSHBXJP-SFHVURJKSA-N 409.490 2.193 0 40 HEAB C[C@@H](NC(=O)Cc1ccc2c(c1)OCO2)c1cc(O)n2nc(C3CCOCC3)cc2n1 100769369 XBWOIVCQYQSIKD-CYBMUJFWSA-N 424.457 2.478 0 40 HEAB COCCCNC(=O)c1ccccc1NC(=O)c1cccc(N(C)S(C)(=O)=O)c1 222415408 RBJMYNNVERLQIY-UHFFFAOYSA-N 419.503 2.101 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCOCC2)c1 225942071 CHOZRXQPXMZIDO-UHFFFAOYSA-N 416.543 2.396 0 40 HEAB Cc1cc(C(=O)N2CCC[C@@H](CC(=O)NCCn3ccnc3)C2)nn1-c1ccccc1 257217351 CYORJQYUHUFBAP-IBGZPJMESA-N 420.517 2.436 0 40 HEAB Cn1nccc1C(=O)N1CCN(c2nccn3c(-c4cccc(F)c4)cnc23)CC1 306140240 UNRDEWJGRWPRCQ-UHFFFAOYSA-N 405.437 2.231 0 40 HEAB COC[C@@H](C)NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 408622598 PLQJQLPUVPVDDI-MRXNPFEDSA-N 408.495 2.476 0 40 HEAB COc1cc(S(=O)(=O)Nc2cnn(Cc3ccccn3)c2)c(Cl)cc1C(=O)O 674050671 UOIRZNSLKVRRMC-UHFFFAOYSA-N 422.850 2.487 0 40 HEAB Cn1cc(S(=O)(=O)N2CCC[C@H](COc3ncccc3C(F)(F)F)C2)cn1 1776001702 HIXLFILKCIEJEV-LBPRGKRZSA-N 404.414 2.314 0 40 HEAB CCOC(=O)c1ccc(NC(=O)COC(=O)CNC(=O)c2cc(C)cc(C)c2)cc1 3349974 SNJNVSWMXYSPJI-UHFFFAOYSA-N 412.442 2.392 0 40 HEAB CCc1ccc(OC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1 3405510 RXZQRLCRHGGGPI-UHFFFAOYSA-N 419.499 2.427 0 40 HEAB COC(=O)C1=C(CSc2nnc(N)s2)NC(=O)N[C@H]1c1cc(C)ccc1C 4436493 GCXMKMCFXGABBD-ZDUSSCGKSA-N 405.505 2.310 0 40 HEAB CCN(C(=O)CSc1nnc(-c2cccs2)n1CC)[C@@H]1CCS(=O)(=O)C1 4516515 VEGDQDNGTYFRIQ-GFCCVEGCSA-N 414.578 2.154 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)c3ccccc3)CC2=O)cc1 5307008 QYWRGIPAVGMHAB-BQFCYCMXSA-N 409.486 2.430 0 40 HEAB COC(=O)CCn1c(SCC(=O)N2CCCCCC2)nc2ccccc2c1=O 5349418 LXZVDRGITIICML-UHFFFAOYSA-N 403.504 2.454 0 40 HEAB CCOC(=O)Cn1c(=O)n(Cc2ccco2)c(=N)c2c3c(sc21)COC(C)(C)C3 5577009 MJEPWXYXWRJZSV-UHFFFAOYSA-N 417.487 2.400 0 40 HEAB COc1ccc(C(=O)NCc2ccco2)cc1S(=O)(=O)NCc1cccnc1 6143263 ATJDWWNJAIVSKX-UHFFFAOYSA-N 401.444 2.092 0 40 HEAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)NC(=O)c1cccn1C 7735832 WIUFVSJKGLTGKY-UHFFFAOYSA-N 400.822 2.286 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCCc3cc(C)ccc32)c1 8390314 WBLJHLKDVBKWIT-UHFFFAOYSA-N 417.531 2.167 0 40 HEAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2nnc3ccccn23)c1 8900444 LBLIFKDTNHRFCG-UHFFFAOYSA-N 421.482 2.484 0 40 HEAB O=C1Nc2ccccc2S[C@H]1Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9282985 RJROCBBQFXMIBM-GOSISDBHSA-N 423.491 2.329 0 40 HEAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@H]1c1ccccc1 9340428 TXRKAMCNDJYMPL-UXHICEINSA-N 424.476 2.354 0 40 HEAB O=CN1CCN(C(=O)CCN2C(=O)c3ccccc3[C@H]2c2c[nH]c3ccccc23)CC1 9355600 SDPVJLGPOSYHLI-QHCPKHFHSA-N 416.481 2.404 0 40 HEAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2sc(C)nc2C)c(=O)[nH]c1=O 9499269 WFGFWYVCLNFWFJ-UHFFFAOYSA-N 417.491 2.432 0 40 HEAB O=C(c1ccccc1F)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 9824054 UYBHVJNKTKKSBU-UHFFFAOYSA-N 403.421 2.312 0 40 HEAB Cc1ccccc1Cn1c(=O)c2c(nc3n(-c4ccccc4N)c(C)cn23)n(C)c1=O 10233434 HZQMKVRTKCGXOT-UHFFFAOYSA-N 414.469 2.386 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(NS(C)(=O)=O)c(C)c1 10359813 ODVBGDKHOVPXPH-UHFFFAOYSA-N 422.459 2.423 0 40 HEAB O=C(Nc1nnc(CCS(=O)(=O)c2ccccc2)o1)c1ccc2c(c1)OCCO2 10691990 AVARLQWUMLPLDN-UHFFFAOYSA-N 415.427 2.110 0 40 HEAB Cc1nn(-c2nc3c(c(=O)n(CCCc4ccccc4)c(=O)n3C)n2C)c(C)c1C 12231950 JNPJXENHCVPZBL-UHFFFAOYSA-N 406.490 2.177 0 40 HEAB O=C(CNc1ccccc1C(=O)NC[C@H]1CCCO1)Nc1ccc2c(c1)OCCO2 12607700 VAWQUQFPQRRZKI-MRXNPFEDSA-N 411.458 2.417 0 40 HEAB Cc1cc(C(=O)CSc2nnnn2Cc2cccs2)c(C)n1-c1ncn[nH]1 12695380 VVHLRFZOTIAMLD-UHFFFAOYSA-N 400.493 2.284 0 40 HEAB COc1cccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 12871027 CKBQEIOVARZFDT-QGZVFWFLSA-N 417.531 2.170 0 40 HEAB COC(=O)C1=C(CN2CCCC[C@@H]2C)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 13566224 JEWBGQYMZCBVPN-ORAYPTAESA-N 403.479 2.359 0 40 HEAB Cc1cc(I)ccc1NC(=O)CN1C(=O)N[C@@H](C(C)C)C1=O 14246810 AGMYSHVRKGNLMI-ZDUSSCGKSA-N 415.231 2.115 0 40 HEAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CSc1ncnc2sccc12 16806743 BMYDLNKHIXDILI-SNVBAGLBSA-N 420.541 2.409 0 40 HEAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@H](C)C(=O)NC(=O)NC1CCCC1)(C3)C2 16826925 HYXHUBJTDIODPU-CLKFMRDTSA-N 419.522 2.162 0 40 HEAB CC(C)[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 17054869 DVPJSSWUUKGRBM-HNNXBMFYSA-N 410.536 2.409 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)N[C@H]3CCS(=O)(=O)C3)c2)c1 17637006 COLDHBHQFPFTGZ-KRWDZBQOSA-N 422.528 2.021 0 40 HEAB O=C(Cn1nnc(-c2cccc(Cl)c2)n1)N1CCN(c2ccccc2F)CC1 19063854 FLLJITAWOKHDIH-UHFFFAOYSA-N 400.845 2.481 0 40 HEAB COc1ccc(-c2ccnc3cc(C(=O)N[C@@H](C)C(=O)c4nccn4C)nn23)cc1 19080831 COOMXLGYBLJPNS-ZDUSSCGKSA-N 404.430 2.140 0 40 HEAB Cn1nc(C(=O)NCCn2ncc(-c3ccncc3)c2-c2ccc(F)cc2)ccc1=O 19288514 DDLHKNUNLPBBMK-UHFFFAOYSA-N 418.432 2.275 0 40 HEAB NC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CN(C(=O)c2cnccn2)CCO1 19374172 BNIMEXUFFPVKMD-HSZRJFAPSA-N 402.454 2.083 0 40 HEAB COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C)CC2)cc1OC 19589852 OSYOEAHOMLJJLO-NRFANRHFSA-N 408.506 2.075 0 40 HEAB COCCN1C[C@@H](c2cc(N(C)C)nc(CN(C)C(=O)C3CCCCC3)n2)CC1=O 19700976 SXZFAXQWDOPHPQ-KRWDZBQOSA-N 417.554 2.044 0 40 HEAB COCCNC(=O)c1ccc(C2CCN(C(=O)Cc3c(C)noc3C)CC2)nc1 19754461 VKWUBOVYHCNOGK-UHFFFAOYSA-N 400.479 2.011 0 40 HEAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@@H]1c1ccc(F)cc1 20674722 MXCAJKXVLWKSTG-VQTJNVASSA-N 424.476 2.354 0 40 HEAB COc1cc2c(cc1OC)CN([C@H]1CC(=O)N(c3ccc4c(c3)OCCO4)C1=O)CC2 22609240 FMICWEJMVTUMAQ-KRWDZBQOSA-N 424.453 2.165 0 40 HEAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCCC3=CCCCC3)c2)CC1 22651596 MGJUOFCLLCIJNY-UHFFFAOYSA-N 419.547 2.160 0 40 HEAB CC(=O)c1ccccc1OCCN1CCN(Cc2cc(=O)n3ccccc3n2)CC1 22914272 URFLQKRWYZNBLX-UHFFFAOYSA-N 406.486 2.094 0 40 HEAB O=C(c1cccc2cccnc12)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 23042808 XAWYPVNCCJEJKO-HXUWFJFHSA-N 403.438 2.359 0 40 HEAB Cn1nc2c(c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)CCC2 23135783 KFHXFEBORCYFQS-CYBMUJFWSA-N 406.483 2.087 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)c(F)c1 23370273 PMAIZUSIHWVQSN-HDICACEKSA-N 404.530 2.195 0 40 HEAB O=C(CNc1ccccc1C(=O)Nc1ccc(Cl)cc1)N[C@@H]1CCS(=O)(=O)C1 24345125 JNCLIMAQGFPJJJ-OAHLLOKOSA-N 421.906 2.308 0 40 HEAB CC(=O)Nc1cccc(NC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)c1 28209643 PYNBWIAKONPZGN-SFHVURJKSA-N 415.471 2.272 0 40 HEAB COc1ccc(CCNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2F)cc1 32999946 LMIWPNJCFNFPOW-GOSISDBHSA-N 406.479 2.346 0 40 HEAB C[C@H](Nc1ccc(C(N)=O)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 33040210 VKDKENMGBGKIAX-AWEZNQCLSA-N 416.503 2.009 0 40 HEAB C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 37207231 YPHMESLIDMUUGF-AWEZNQCLSA-N 416.478 2.130 0 40 HEAB Cn1ccnc1COc1ccc(C(=O)N2CCN(C(=O)N3CCCCC3)CC2)cc1 40145226 FCONEYVUVFXVAH-UHFFFAOYSA-N 411.506 2.363 0 40 HEAB C[C@@H](OC(=O)Cc1n[nH]c2ccccc12)C(=O)N1CCN(Cc2ccccc2)CC1 48299539 YGPJTPCNXQGYBV-QGZVFWFLSA-N 406.486 2.382 0 40 HEAB CCCCOc1ccc(OC)cc1NC(=O)C(=O)NCC(C)(C)N1CCOCC1 48355334 FALRPQLUISZXOV-UHFFFAOYSA-N 407.511 2.040 0 40 HEAB O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)N1CCCC1 56949769 PGBPKGBDRVQBOF-UHFFFAOYSA-N 415.465 2.102 0 40 HEAB Cc1nc(-c2ccccn2)[nH]c(=O)c1CCC(=O)NC[C@@H]1COc2ccccc2O1 58015620 YNEGEIAEJNLUBU-OAHLLOKOSA-N 406.442 2.029 0 40 HEAB CSc1ccc(-c2ccc(=O)n(CC(=O)N[C@H](Cc3ccccc3)C(=O)O)n2)cc1 71333612 ZRKYEUYYBQIQDB-LJQANCHMSA-N 423.494 2.444 0 40 HEAB Cc1ccc2c(c1)C(=O)C[C@@]1(CCC(=O)N([C@H](C)C(=O)N3CCC[C@H](O)C3)CC1)O2 72328042 WEEAWYGVBLVQED-DGGJZMOXSA-N 414.502 2.083 0 40 HEAB Cc1nc([C@H]2CCCN2S(=O)(=O)N(C)C)nc2c1CCCN2Cc1ccccn1 72373775 YQOUYTZCCMGHDQ-GOSISDBHSA-N 416.551 2.076 0 40 HEAB COc1ccc(CCNC(=S)NNC(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1OC 104744815 DBDWVCBDAZOOOT-SOUVJXGZSA-N 408.593 2.278 0 40 HEAB CCN(CC)C[C@@H]1CCCC[C@H]1N[C@H](C)C(=O)N1CCN(c2ncccn2)CC1 108503119 CRRZLVCTTOYNLO-HSALFYBXSA-N 402.587 2.004 0 40 HEAB CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O 140123678 MKXULDIKWHPPDH-JTSKRJEESA-N 423.517 2.398 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NCc2ccc(CN3CCCC3=O)cc2)c1 223709868 GULRAJAMYJYRME-UHFFFAOYSA-N 404.488 2.305 0 40 HEAB CCCCOc1ccc(S(=O)(=O)NCc2nc(C)cc(N3CCOCC3)n2)cc1 224182242 ZULHFGBNWSZYSP-UHFFFAOYSA-N 420.535 2.279 0 40 HEAB Cc1ccccc1OC[C@H](C)NC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1 225156686 CPMWZSFLHQRAEV-INIZCTEOSA-N 406.504 2.353 0 40 HEAB O=C(NC[C@@H](O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1C(F)(F)F 240067787 SBRGTMXKDQTFLM-CQSZACIVSA-N 410.348 2.265 0 40 HEAB COc1ccc(Cl)cc1CN1CCOC[C@@]2(CC[C@H](CN3CCOCC3)O2)C1 247902508 REOXEECGKPVPMH-TZIWHRDSSA-N 410.942 2.431 0 40 HEAB NC(=O)[C@@]1(c2ccccn2)CCCN(CC2(O)CCN(c3ccccc3F)CC2)C1 257278243 OBLLYPAGLWBIBF-QHCPKHFHSA-N 412.509 2.071 0 40 HEAB O=C(COc1ccccc1F)N1CCC2(CC1)C[C@@H](O)[C@H](c1ccccc1)NC2=O 257342489 ZOXCDFNRMAQMMM-NQIIRXRSSA-N 412.461 2.435 0 40 HEAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)c(Cl)c1O 408596452 ZJRUTZJSERIGET-XVNBXDOJSA-N 419.615 2.184 0 40 HEAB COC[C@H](C)NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 408630238 PWMUEJLTYMKJQG-HNNXBMFYSA-N 422.503 2.050 0 40 HEAB NC(=O)CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2 518629177 JMWFXROKARIUEW-LOXVZWDBSA-N 411.546 2.312 0 40 HEAB COCCN(C)c1cnn([C@H]2CCCN(c3nc(C)nc4c3CCCC4)C2)c(=O)c1 583621870 HUUQOMBOGSZIFY-KRWDZBQOSA-N 412.538 2.145 0 40 HEAB COc1cccc(C2(C(=O)N[C@@H]3CCN(CCN4CCOCC4)C3)CCCC2)c1 604370943 GJSZRMXLHCZADV-HXUWFJFHSA-N 401.551 2.030 0 40 HEAB C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CC2CC2)CC(=O)N1 643559566 YOBHAJMJCXXDGA-CQSZACIVSA-N 421.925 2.376 0 40 HEAB CCN(C)[C@@H]1CCN(C(=O)c2sccc2S(=O)(=O)NCc2cccs2)C1 1654030880 QUTVRCQRKSYHFX-CYBMUJFWSA-N 413.590 2.454 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](N(C)c3ncc(C)cn3)C2)c1 1889214352 VKYPOLDSWZDERE-OAHLLOKOSA-N 406.508 2.092 0 40 HEAB COc1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1 3434076 ZPDUKPILEANTDV-UHFFFAOYSA-N 418.471 2.275 0 40 HEAB O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccccc1 3525530 BDOBPXFRFNBHDK-UHFFFAOYSA-N 408.501 2.331 0 40 HEAB CCOCCCn1c(S[C@@H](C)C(=O)NC(N)=O)nc2sc(C)c(C)c2c1=O 3569468 QXTGRCTUPJAWKQ-NSHDSACASA-N 412.537 2.177 0 40 HEAB O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CC[C@]2(O)CCCC[C@H]2C1 4301330 HBTFMZAYDZJSMZ-KBXCAEBGSA-N 400.928 2.162 0 40 HEAB O=C(O)CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl 4503297 BJRAGOBDGIWCDB-DHDCSXOGSA-N 416.817 2.431 0 40 HEAB CSc1nnc([C@@H]2CCCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)C2)n1C 5001482 AYDZRXWRHRCYLL-CYBMUJFWSA-N 409.537 2.064 0 40 HEAB CCOc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(C)cc4)c3n2)c1O 5151732 MMNIKDGVHWQHPG-UHFFFAOYSA-N 405.414 2.287 0 40 HEAB CCN(C(=O)CSc1nnc(Nc2ccccc2)s1)[C@H]1CCS(=O)(=O)C1 5843918 VAQJAHTZJFOHJW-ZDUSSCGKSA-N 412.562 2.409 0 40 HEAB O=C(NC[C@H]1COc2ccccc2O1)c1cccc(S(=O)(=O)N2CCCCC2)c1 7007558 PYBITCMPNAVTCN-KRWDZBQOSA-N 416.499 2.431 0 40 HEAB O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccc(I)cc1 8450242 BMRGKDPGJTWACQ-LMHVJCSRSA-N 422.222 2.037 0 40 HEAB COc1ccc(CN(C)C(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)cc1OC 8940785 JWSIFQMRQCJCDO-SZNDQCEHSA-N 403.479 2.163 0 40 HEAB Cc1cccc(C)c1NC(=O)CNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 9441435 CKOVIDHOAMDCQO-UHFFFAOYSA-N 423.922 2.332 0 40 HEAB Cc1ccc(C)c(Cn2c(=O)c3c(nc4n(CCCN(C)C)c(C)cn34)n(C)c2=O)c1 10233393 XINHIFAYBVCIFZ-UHFFFAOYSA-N 422.533 2.075 0 40 HEAB O=C(CSc1ccccn1)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O 10555097 NCIBVWOVCKVYOC-UVTDQMKNSA-N 400.485 2.421 0 40 HEAB O=C(NCCCN1CCN(c2ccccc2)CC1)[C@H]1CC(=O)N(c2ccccc2)C1 11853365 IRLDHNCIXDLTHZ-FQEVSTJZSA-N 406.530 2.368 0 40 HEAB CCN(c1ccccc1)S(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1C 11906019 COXRMJBNGBTNLF-UHFFFAOYSA-N 408.501 2.277 0 40 HEAB O=C(NOCCOCCOCONC(=O)Nc1ccccc1)Nc1ccccc1 11917696 KETWUKSXWUXTRK-UHFFFAOYSA-N 404.423 2.484 0 40 HEAB COCCn1c2ccccc2n2c(=O)n(CC(=O)N3CCC[C@H]4CCCC[C@H]43)nc12 12117713 CJHBSFZVAWAHGR-IAGOWNOFSA-N 411.506 2.278 0 40 HEAB COc1ccc(CC(=O)N2CCC(c3ncccc3S(C)(=O)=O)CC2)cc1OC 12144051 OAVAVLKLZXYPOK-UHFFFAOYSA-N 418.515 2.451 0 40 HEAB CC(=O)Nc1ccc(NC(=O)C(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)cc1 12342527 CSVDSTGWKYUAEK-UHFFFAOYSA-N 406.442 2.448 0 40 HEAB CCOC(=O)c1ccc(OC[C@@H](O)CN(C)CC(=O)Nc2ccc(C)cc2)cc1 12800179 DNNRYGRXTOKOSJ-IBGZPJMESA-N 400.475 2.482 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(F)c(C)c2)cc1 12847293 CMVBWWVOLXPQSG-CYBMUJFWSA-N 407.467 2.076 0 40 HEAB O=C(Cc1ccc2c(c1)CCC2)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12898659 YBWOSNDKKBWGGI-UHFFFAOYSA-N 408.527 2.132 0 40 HEAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCN(C)C)c2cccc(C)c2C)cc1 13647939 AOIQYLYCCBZIEQ-UHFFFAOYSA-N 403.548 2.485 0 40 HEAB CC[C@H](NC[C@@H](O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1)C(=O)O 17268569 DEHXSMCVBKYMLA-MJGOQNOKSA-N 424.494 2.143 0 40 HEAB Cc1cnc(-c2nnc([C@H]3CCN(C(=O)[C@H]4CC(=O)Nc5ccccc54)C3)o2)cn1 19239141 VBRNZMDZTIMKGU-ZFWWWQNUSA-N 404.430 2.277 0 40 HEAB COCc1ccc(C(=O)N2CCC(O)(Cn3cnc4ccccc4c3=O)CC2)cc1 19594391 GMJDKJKXLZCQJB-UHFFFAOYSA-N 407.470 2.210 0 40 HEAB CCc1cc2c(=O)n(CC(=O)Nc3ccnn3C3CCN(C)CC3)cnc2s1 19665640 NNPDUKLQCBWCSK-UHFFFAOYSA-N 400.508 2.122 0 40 HEAB CNC(=O)C1(Cc2cccc(-c3cncnc3)c2)CCN(C(=O)c2ccno2)CC1 19700350 SZUKUBWYVFSJNW-UHFFFAOYSA-N 405.458 2.343 0 40 HEAB COc1nn(Cc2cc(=O)[nH]c(N[C@H](C)c3cccnc3)n2)c(=O)c2ccccc12 19717470 JSYXBGGDRNJISY-CYBMUJFWSA-N 404.430 2.105 0 40 HEAB Cc1cnc(C(=O)N2CCCC[C@H]2C2CCN(C(=O)c3snnc3C)CC2)cn1 19746579 DEVQULVANRJAJO-KRWDZBQOSA-N 414.535 2.492 0 40 HEAB COc1cccc(CNC(=O)Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)c1 21024029 AZIRGFHJXFKSFZ-UHFFFAOYSA-N 407.405 2.022 0 40 HEAB C[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1)c1ccc(F)cc1 22534261 OIQPRGISUPDZSF-OAHLLOKOSA-N 406.479 2.479 0 40 HEAB COc1ccc(-c2noc(CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCO5)C3=O)n2)cc1 23934754 AICRZPKUIIWRMS-NRFANRHFSA-N 422.397 2.441 0 40 HEAB CCn1nnc2cc(C(=O)NCc3ccccc3CS(=O)(=O)NC(C)C)ccc21 24611000 TZXYMIVIVSAAFQ-UHFFFAOYSA-N 415.519 2.209 0 40 HEAB O=C(c1cccc(OC(F)F)c1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 24714484 OLMABBUZIWESFF-UHFFFAOYSA-N 414.412 2.483 0 40 HEAB CNc1snc(C)c1C(=O)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1 31592293 BSJHVPMEULFJNP-UHFFFAOYSA-N 412.512 2.215 0 40 HEAB Cc1cc(S(=O)(=O)N(C)C)cc(NCC(=O)NC(=O)Nc2ccccc2)c1C 32764799 YPUUGGQXXKPMSK-UHFFFAOYSA-N 404.492 2.314 0 40 HEAB C[C@@H]1CN(S(=O)(=O)N2CCN(Cc3csc4ccccc34)CC2)C[C@@H](C)O1 32895770 FLYJKUJMOBYBLF-HZPDHXFCSA-N 409.577 2.373 0 40 HEAB COC(=O)c1cc(CNC(=O)CCCc2nc3ccccc3c(=O)[nH]2)ccc1OC 32999559 OMQWZHHQSBIWDX-UHFFFAOYSA-N 409.442 2.357 0 40 HEAB CC(C)[C@@H](NC(=O)[C@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCCO2 35855787 RSFBDYKGWKPKKX-WIYYLYMNSA-N 409.486 2.252 0 40 HEAB COc1ccc(-c2noc(CS(=O)(=O)[C@H](C)C(=O)NC3CCCC3)n2)cc1OC 40106273 HKSIXJXUIDKREX-GFCCVEGCSA-N 423.491 2.116 0 40 HEAB C[C@H]1CN(c2ccc(NS(=O)(=O)c3ccc(C(N)=O)cc3)cc2F)C[C@@H](C)O1 40152616 SSSZEZIRYYJFCC-BETUJISGSA-N 407.467 2.339 0 40 HEAB Cc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3nnc(Cc4ccccc4)s3)n2)n1 40283575 QIWMYBZTCGAHHC-UHFFFAOYSA-N 421.486 2.127 0 40 HEAB Cc1ccc(S(=O)(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c(Br)c1 45810878 OUZSGWUVDUIZCI-GFCCVEGCSA-N 408.339 2.098 0 40 HEAB COc1ccc(N2C(=O)CN(CCCc3ccccc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 56998085 XTGTUNYXCOESGO-SFTDATJTSA-N 414.527 2.142 0 40 HEAB CCCCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(C(=O)OC)cc2)c1=O 57427265 LDBWZBQPXHSKGE-UHFFFAOYSA-N 415.471 2.450 0 40 HEAB O=C(NC[C@H]([C@H]1CCOC1)N1CCOCC1)Nc1cccc(CN2CCCC2)c1 58297357 XWUFCHHOBGXQAD-PZJWPPBQSA-N 402.539 2.141 0 40 HEAB Cc1noc(C)c1CCNC(=O)C1(Cc2cc([C@@H]3CCOC3)no2)CCNCC1 72394747 WHSBUWFQBYLSMA-MRXNPFEDSA-N 402.495 2.055 0 40 HEAB CCOC(=O)C1(O)CCN(C(=O)Nc2cc(F)ccc2OC[C@H]2CCCO2)CC1 79015239 PUMXQEPCIWZVMT-OAHLLOKOSA-N 410.442 2.305 0 40 HEAB CC(=O)NCCN(C(=O)CCC(=O)c1ccc(F)cc1)[C@H](C)C(=O)OC(C)(C)C 96004666 GZHKDEYEKBVSKQ-CQSZACIVSA-N 408.470 2.484 0 40 HEAB COCc1nnc(NC(=O)CCC(=O)Nc2nc(C(=O)O)c(C(C)C)s2)s1 96343656 VBQLWJIJANOBAP-UHFFFAOYSA-N 413.481 2.320 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21)Nc1cc(F)ccc1F 101174308 GBJJQEJONKDELP-JKSUJKDBSA-N 403.320 2.036 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)ccc1OC 223415978 OTOKNJZBQKLMBT-UHFFFAOYSA-N 404.473 2.374 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccccc2OC)cc1C 408619649 ICKLWZKABHJRJS-OAHLLOKOSA-N 406.504 2.386 0 40 HEAB Cn1cc(-c2nccnc2CNC(=O)[C@H]2CCCN2c2nc3ccccc3o2)cn1 575619074 GHBXBJSIMUYOHA-QGZVFWFLSA-N 403.446 2.304 0 40 HEAB CC[C@@H](C)CN1C[C@H]2C(=O)NC3(CCN(C(=O)c4cc(C5CC5)on4)CC3)[C@H]2C1 585106110 MWAYIGHUPJJXSE-OIISXLGYSA-N 400.523 2.251 0 40 HEAB CC(=O)N1CCN(CC2(O)CCCCC2)C[C@](O)(COc2ccc(F)c(C)c2)C1 585287501 NJUUXGSAIMOAHL-JOCHJYFZSA-N 408.514 2.103 0 40 HEAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)NC1(c3noc(C(F)F)n3)CCC1)C2=O 646821618 KSTIGYZHOFYPDC-MGNBDDOMSA-N 411.409 2.003 0 40 HEAB Cn1c(O)nc(N2CCN(C(=O)CCc3c(Cl)cccc3Cl)CC2)cc1=O 1565522344 GFCUZVSYKIMABO-UHFFFAOYSA-N 411.289 2.074 0 40 HEAB C[C@H]1CC(=O)N(C)c2ccc(NC(=O)c3ccc(CN4C(=O)CNC4=O)cc3)cc21 1642949856 ITDHBCGULDDBCJ-ZDUSSCGKSA-N 406.442 2.461 0 40 HEAB Cn1c(N2C[C@H]3CN(C(=O)c4ccccc4S(C)(=O)=O)C[C@@H]3C2)nc2ccccc21 1888944469 OCVBVSMGRWIQJN-HZPDHXFCSA-N 424.526 2.185 0 40 HEAB C[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)N(c1ccccc1)S(C)(=O)=O 916688 UDRPVJAXTJBPGF-MRXNPFEDSA-N 405.495 2.329 0 40 HEAB CC(C)(C)NC(=O)NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 2653411 NQMIQLCNTRHWCF-UHFFFAOYSA-N 408.458 2.106 0 40 HEAB O=C1COc2ccc(C(=O)COC(=O)[C@@H]3CCCN3C(=O)c3cccs3)cc2N1 3233258 STELWMXPYPCTPJ-AWEZNQCLSA-N 414.439 2.110 0 40 HEAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)CNC(=O)c1ccc(Br)o1 3355367 ZHRVQHFKRCGWEQ-LLVKDONJSA-N 421.247 2.293 0 40 HEAB CCc1ccccc1NC(=O)CN(C)C(=O)COC(=O)[C@H]1COc2ccccc2O1 3497944 OKGFZWUBNSMWAJ-LJQANCHMSA-N 412.442 2.029 0 40 HEAB CCc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]32)cc1 4483390 DYBRMLFAAJODQR-OALUTQOASA-N 407.430 2.190 0 40 HEAB COc1ccc(CCNC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1 4834274 CEWODORGUQJSNS-LJQANCHMSA-N 416.499 2.042 0 40 HEAB O=C(COC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)N[C@H]1CCCc2ccccc21 5327113 GFLXVJOKDMIQQQ-OTWHNJEPSA-N 412.486 2.289 0 40 HEAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CN1C(=O)CCOc2ccccc21 7810997 FAAHVMMZFLQLDV-UHFFFAOYSA-N 406.442 2.087 0 40 HEAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1 7940081 NAQYBZQIRVATGH-KRWDZBQOSA-N 409.442 2.175 0 40 HEAB COc1ccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(C)(=O)=O)cc1 9392295 CYADBDUMKFDCAT-GOSISDBHSA-N 423.516 2.177 0 40 HEAB COc1ccccc1N1CCN(C(=O)CCNc2nc(Cl)nc3[nH]cnc23)CC1 9422972 ATNNMGWEFLIKGB-UHFFFAOYSA-N 415.885 2.166 0 40 HEAB CC(C)[C@H](NC(=O)Cn1nnn(-c2ccccc2)c1=O)c1ccc2c(c1)OCCCO2 9885503 KGHVBSCQNKMBOA-NRFANRHFSA-N 423.473 2.104 0 40 HEAB CCOC(=O)CCn1c(=O)c2c(nc3n([C@H](C)c4ccccc4)c(C)cn23)n(C)c1=O 10233501 TZOOQTCFOHIYKZ-OAHLLOKOSA-N 423.473 2.020 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)O[C@H](C(N)=O)c2ccccc2)cc1 11119496 HCRDJWCKGAPPTA-FQEVSTJZSA-N 418.515 2.420 0 40 HEAB C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)NCCC3=CCCCC3)cc2)C1=O 11904851 BJKLXHPAEWMLJR-AWEZNQCLSA-N 412.533 2.168 0 40 HEAB CC[C@@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)Cc1nonc1C 12276144 APEIZMKJMIOONT-ZDUSSCGKSA-N 403.389 2.017 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)N(C(=O)C2CCCC2)CC3)CC1 13695121 SYSKNVOULOTVIM-UHFFFAOYSA-N 419.547 2.376 0 40 HEAB Cc1nc(Cc2nnc(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)o2)cs1 14017218 DUGFVOKBKVBESF-UHFFFAOYSA-N 402.461 2.326 0 40 HEAB CC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2)CC1 15421182 DEGDOYYBSSTRIA-UHFFFAOYSA-N 415.515 2.409 0 40 HEAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CNC(=O)c1ccc2c(c1)OCO2 16777634 GRWXUAXCQDSYHI-UHFFFAOYSA-N 420.469 2.323 0 40 HEAB Cc1csc2ncc(C(=O)Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)c(=O)n12 19240379 QQTBVGVDMGTVMU-UHFFFAOYSA-N 420.516 2.394 0 40 HEAB O=C(CCCS(=O)(=O)c1ccccc1)N1CCC[C@H](c2n[nH]c3nccnc23)C1 19373588 JJAPPCHTLKSXCR-HNNXBMFYSA-N 413.503 2.313 0 40 HEAB COc1cc(CN2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)cc(OC)c1OC 19549876 ZWOUUOZEQVWEPS-UHFFFAOYSA-N 408.458 2.416 0 40 HEAB COc1ccc([C@@H](NC(=O)Cc2c(C)[nH]c3ncnn3c2=O)c2ccccc2)cc1 19577147 YZDLSPXPEFAVQR-FQEVSTJZSA-N 403.442 2.183 0 40 HEAB CC(=O)Nc1ccc(C(=O)NCCNS(=O)(=O)c2ccc3c(c2)CCCC3)cc1 21682276 DGTPHUALOWOARD-UHFFFAOYSA-N 415.515 2.232 0 40 HEAB CC(=O)Nc1ccc(CNC(=O)[C@H](C)NS(=O)(=O)c2cccc(Cl)c2)cc1 25553975 WMVRTOLHNPUHET-LBPRGKRZSA-N 409.895 2.282 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)Nc2ccc(C(=O)NCC(F)(F)F)cc2)c1 32787174 ATAVJRTWCBKTKP-UHFFFAOYSA-N 415.393 2.139 0 40 HEAB O=C(CN1C(=O)c2ccccc2C1=O)O[C@@H](C(=O)NC1CCCC1)c1cccnc1 35314911 UTOFGBNQNRMBDT-LJQANCHMSA-N 407.426 2.021 0 40 HEAB COc1cccc(CN([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C)cc2)c1 35672515 PHVXXWWBBXRCAY-QGZVFWFLSA-N 409.529 2.382 0 40 HEAB O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1 35883482 BQPDFKRISBYVCV-RBUKOAKNSA-N 407.470 2.102 0 40 HEAB biogenic COc1cccc(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1 38292144 XNKMSEUWWPGWDR-XNTDXEJSSA-N 415.515 2.252 0 40 HEAB CCOc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C 38753502 RQTSRIJYEUEBNS-UHFFFAOYSA-N 418.515 2.345 0 40 HEAB NC(=O)C1CCN(CCCCNC(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1 40092552 KNXVMNBCYPJFAP-UHFFFAOYSA-N 403.914 2.437 0 40 HEAB O=C(NCCc1ccc(F)cc1)[C@@H]1Cc2ccccc2CN1C[C@H](O)Cn1cccn1 48234762 URCQFADFTCQVQV-GOTSBHOMSA-N 422.504 2.169 0 40 HEAB COc1ccc(NC(=O)Cn2nc3c(Oc4ccccc4)nccn3c2=O)cc1OC 49008190 QNHPJYQABNCNLN-UHFFFAOYSA-N 421.413 2.339 0 40 HEAB O=C(NCc1ccccc1)c1ccccc1OCC(=O)N1CCC2(CC1)OCCO2 53449343 AYQJACZWGNFTPG-UHFFFAOYSA-N 410.470 2.361 0 40 HEAB CC(=O)N(C)C1CCN(C(=O)[C@@H](CC(C)C)NS(=O)(=O)c2ccc(C)cc2)CC1 58004067 SAOXQDXBFYLJLL-HXUWFJFHSA-N 423.579 2.157 0 40 HEAB CCOC(=O)N1CCc2nn(CC(=O)Nc3ccc(OC)c(Cl)c3)c(=O)cc2C1 67318977 NPXOOFMIVXIAOF-UHFFFAOYSA-N 420.853 2.059 0 40 HEAB CC(C)[C@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)NC[C@@H]1CCCO1 95476146 XHUCONGTXLYVJW-OALUTQOASA-N 422.957 2.491 0 40 HEAB O=C(NCc1cccnc1)[C@@H]1Cn2ccnc2C2(CCN(Cc3ccoc3)CC2)O1 96243819 NISKNFSXZLYILT-IBGZPJMESA-N 407.474 2.078 0 40 HEAB COc1ccc(C(=O)/C=c2/[nH]c(=O)/c(=C/c3ccc(-n4ccnc4)cc3)s2)cc1 105691712 HOHDUXPAMJRPNS-FDYZEBBJSA-N 403.463 2.123 0 40 HEAB Cc1ccc(CNC(=O)CN2CC[C@]3(CCC2=O)NC(=O)c2ccccc2O3)cc1 105695029 JBMYBLWRSBXELQ-HSZRJFAPSA-N 407.470 2.142 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(CN3CCCC3=O)cc2)cc1 223698793 JAUMAUZITUJOSV-UHFFFAOYSA-N 401.488 2.246 0 40 HEAB COc1ccc(S(=O)(=O)NCCOCc2ccccc2)cc1C(=O)N1CCCC1 224030636 KTGKGJKHSFMWDH-UHFFFAOYSA-N 418.515 2.426 0 40 HEAB COC(=O)CN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(OC)c(C)c1 224643119 VULKZSNPQUXOKM-UHFFFAOYSA-N 407.444 2.159 0 40 HEAB COc1ccccc1OC[C@H](C)NC(=O)CN(Cc1ccccc1)S(C)(=O)=O 225221024 BSEMXYXTUASPKZ-INIZCTEOSA-N 406.504 2.041 0 40 HEAB CC(=O)Nc1cccc(NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c1 225314553 NZSHWZGBVNGQAH-CYBMUJFWSA-N 405.476 2.447 0 40 HEAB COc1ccc(CCNC(=O)Cc2ccc(N(C)S(C)(=O)=O)cc2)cc1OC 225976421 BKJBUXUEHYKYLC-UHFFFAOYSA-N 406.504 2.001 0 40 HEAB O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)c1cnn(-c2ccccc2)n1 238830334 FTJSARGXJGZEFW-UHFFFAOYSA-N 400.446 2.228 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3CCC[C@](O)(c4cccnc4)[C@H]3C2)cc1 247907461 CRZSZIYXBOGNHY-NDXORKPFSA-N 415.515 2.348 0 40 HEAB COc1cc(C)c(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc1OC 409217518 PQYAZBCRPUIMJR-DUPVFGOHSA-N 420.487 2.344 0 40 HEAB CN1CCN(C(=O)C(=O)Nc2ccc(-n3cccn3)cc2)C[C@H]1Cc1ccccc1 568057543 DPSJIVYNBNJQBS-OAQYLSRUSA-N 403.486 2.196 0 40 HEAB O=S1(=O)CC[C@H](N(C[C@H]2CCCO2)S(=O)(=O)c2ccc3ccccc3c2)C1 575422619 NQIFFBRQFCAXLH-ZWKOTPCHSA-N 409.529 2.197 0 40 HEAB Cc1cc2c(cc1NC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C)N(C)S(=O)(=O)N2C 575613851 WOXSUYSDAPJMNR-CQSZACIVSA-N 424.523 2.464 0 40 HEAB O=S(=O)(NCCCCCNS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1 2270829 OAEFRSRJRSEAPL-UHFFFAOYSA-N 418.487 2.392 0 40 HEAB O=C(NC[C@@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)c2ccccc2)CC1 3328499 QCNILDBKRXYFHA-QGZVFWFLSA-N 416.499 2.044 0 40 HEAB COCCCNC(=S)N(CCN(C)C)Cc1cc2cc(C)cc(C)c2[nH]c1=O 4133506 SKIINKNRCCLDKP-UHFFFAOYSA-N 404.580 2.420 0 40 HEAB Cn1c(=O)c2c(SCC(=O)c3ccccc3)nc(-c3ccco3)nc2n(C)c1=O 4139172 KGQQVGPWWUREQA-UHFFFAOYSA-N 408.439 2.262 0 40 HEAB CCOC(=O)C1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(C)cc23)CC1 4844271 MPJZXHVICBUZPW-UHFFFAOYSA-N 401.463 2.477 0 40 HEAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1 6171388 VEMZFXZVEJAOMM-HZPDHXFCSA-N 418.515 2.451 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(COC(C)=O)cc1 6550226 BMLRUJMPMKTIJO-UHFFFAOYSA-N 406.460 2.261 0 40 HEAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NC[C@H]1CCCO1 6610082 YMWYCVJYIHQLEE-MRXNPFEDSA-N 416.499 2.355 0 40 HEAB CCCOc1cc(S(=O)(=O)N2CCN(C(C)=O)CC2)ccc1Br 11566114 MHAXXZBWXYPQCH-UHFFFAOYSA-N 405.314 2.091 0 40 HEAB Cc1ccccc1-n1ncc2c(C(C)C)nn(CC(=O)NC[C@@H]3CCCO3)c(=O)c21 12229085 DIKMQKNCFAIVRJ-INIZCTEOSA-N 409.490 2.309 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)N2C[C@H](C)O[C@@H](C)C2)ccc1C 12620848 JVUCHMAVBRTZSM-YESZJQIVSA-N 411.568 2.462 0 40 HEAB C[C@@H](C(=O)Nc1cc(F)ccc1F)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12766545 VYIPAIWJUBFRMO-HNNXBMFYSA-N 423.485 2.439 0 40 HEAB O=C([C@@H]1Cc2cc(Cl)ccc2O1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12779807 ADWHGSRRZBJXJE-SFHVURJKSA-N 406.891 2.177 0 40 HEAB COC(=O)C[C@@H](NC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)c1ccccc1 12879450 QHXVNJFHFOZWSO-GOSISDBHSA-N 402.472 2.162 0 40 HEAB CCOc1ccc([C@H](C)NC(=O)NCCNS(=O)(=O)c2ccc(OC)cc2)cc1 12983834 KSGALPVOQKXZPC-HNNXBMFYSA-N 421.519 2.433 0 40 HEAB Cc1nc2c(=O)n(CC(=O)Nc3ccc(C(N)=O)cc3)nc(-c3ccco3)c2s1 13010528 XDZJZIGVNGOZDQ-UHFFFAOYSA-N 409.427 2.159 0 40 HEAB COc1ccc(-c2cc(=O)n(CC(=O)N3CCN(Cc4ccccc4)CC3)cn2)cc1 13807133 TZXKXABGHZIDPO-UHFFFAOYSA-N 418.497 2.263 0 40 HEAB C[C@@H]1CN(C(C)(C)CNC(=O)CCCN2C(=O)c3ccccc3C2=O)C[C@@H](C)O1 14247134 ALJDHLRVKXQNKJ-HZPDHXFCSA-N 401.507 2.067 0 40 HEAB O=C(CN(C(=O)c1csnn1)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2 15935378 UTZZWDVOMRFQGI-UHFFFAOYSA-N 414.418 2.369 0 40 HEAB Cc1ccc(-n2nnnc2CNS(=O)(=O)c2ccc(Br)cc2)cc1 17052291 XONHJNNNDJSRSD-UHFFFAOYSA-N 408.281 2.212 0 40 HEAB Cc1ccc(C(=O)N2Cc3nc4cc(-c5ccc(F)cc5)nn4c(O)c3C2)c(=O)n1C 19131713 WDAIGEYYPLDKMY-UHFFFAOYSA-N 419.416 2.404 0 40 HEAB CC[C@@H](C)C(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccncc1)C2 19499840 QXEMMDXSFQIDEN-RDTXWAMCSA-N 409.490 2.073 0 40 HEAB COc1ccc([C@@H]2CCCN2CC(=O)Nc2ccc(-n3cnnn3)cc2)cc1OC 19656761 RACOAYZZEMVMKC-SFHVURJKSA-N 408.462 2.455 0 40 HEAB O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CCN1C1CCCCC1 19660071 TWIRRYVYPVESFF-FQEVSTJZSA-N 405.564 2.494 0 40 HEAB Cc1nc(C2CCN(C(=O)CN3CCOCC3)CC2)ncc1C(=O)Nc1ccccc1 19764173 OQGOXVNZMJNTOU-UHFFFAOYSA-N 423.517 2.076 0 40 HEAB O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)N1CCN(c2ccccc2)CC1 19930671 JOURRVYDFKVAKF-UHFFFAOYSA-N 413.543 2.409 0 40 HEAB CCN(c1ccc(OCC(=O)NCCc2ccc(OC)cc2)cc1)S(C)(=O)=O 19937759 CFHUYKMISBXWLH-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB COc1cccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(C)CC2)c1OC 20142362 UJZIGAHGTKPQHZ-NRFANRHFSA-N 422.533 2.270 0 40 HEAB COc1ccc(CNS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)cc1OC 20453699 HPTSWNXLUAKFPF-UHFFFAOYSA-N 422.503 2.329 0 40 HEAB COc1ccccc1NC(=O)Cc1noc(COC(=O)Cc2csc(C)n2)n1 21235739 NHNROORZQXZWOC-UHFFFAOYSA-N 402.432 2.310 0 40 HEAB C[C@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2ccco2)n1CC(N)=O 23347983 KRFFNENZGLVGIG-CQSZACIVSA-N 413.503 2.253 0 40 HEAB CCN(CC)[C@@H](CNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1)Cc1ccccc1 24688204 IUUCSXPWFIWYGF-GOSISDBHSA-N 424.588 2.322 0 40 HEAB COc1cccc(O[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 38755244 SOOXUTWNHNRYII-QGZVFWFLSA-N 418.515 2.304 0 40 HEAB C[C@H]1CCc2c(sc(NC(=O)Cn3cnc4ccc(F)cc4c3=O)c2C(N)=O)C1 40069554 QUMMSGWTXPLTAT-JTQLQIEISA-N 414.462 2.460 0 40 HEAB Cn1cc(S(=O)(=O)N[C@H](CN2CCCC2=O)c2cccc(C(F)(F)F)c2)cn1 40105684 WXKUVHAOMNSHNB-OAHLLOKOSA-N 416.425 2.081 0 40 HEAB COc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)c(OC)c1 40266263 NIXQIDMMRGVNSS-AWEZNQCLSA-N 405.418 2.110 0 40 HEAB CC1CCN(S(=O)(=O)NC[C@H](c2ccccc2Cl)N2CCOCC2)CC1 46407344 CICRQNWMTXTFEO-GOSISDBHSA-N 401.960 2.280 0 40 HEAB Cc1ccc(Br)cc1S(=O)(=O)N(C)c1ccc(S(N)(=O)=O)cc1 55630914 SSRNLZWHAKZBMO-UHFFFAOYSA-N 419.322 2.230 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NCCN2CCN(c3ccccc3)CC2)c(C)c1 56997503 CTTKYBUUEJBVOI-UHFFFAOYSA-N 416.547 2.054 0 40 HEAB COc1ccc(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)cc1OC(F)F 58169192 YHPUUUHXINOOSD-UHFFFAOYSA-N 411.449 2.067 0 40 HEAB CS(=O)(=O)N1CCc2cc(C(=O)Nc3cc(F)cc(N4CCOCC4)c3)ccc21 58178736 ZNMQAOAIRCRLCR-UHFFFAOYSA-N 419.478 2.237 0 40 HEAB CCOC(=O)c1nc(CN2CCN(Cc3nc(N)c4ccccc4n3)CC2)cs1 58402003 LHXHCEFXVWCLRE-UHFFFAOYSA-N 412.519 2.163 0 40 HEAB CCOC(=O)Nc1nnc(CCOCCc2nnc(NC(=O)OCC)s2)s1 59498716 KQEXKDMFRZYPOO-UHFFFAOYSA-N 416.485 2.328 0 40 HEAB CCC[C@H](C(=O)N(C)CC(=O)N(CC)CC)N1CCN(C(=O)OC(C)(C)C)CC1 72308050 AAXMKXXWPSHFDL-QGZVFWFLSA-N 412.575 2.035 0 40 HEAB CCSCc1nc(O)c2nnn(C3CCN(Cc4ccnc(C)n4)CC3)c2n1 72337405 FLCQXHLXHXWTJE-UHFFFAOYSA-N 400.512 2.116 0 40 HEAB Cc1ccc(C(=O)N[C@@H](C(=O)N(C)C[C@@H](O)COCCOC(C)C)C(C)C)cc1 78987022 YMOSIOVKIJYKAW-WOJBJXKFSA-N 408.539 2.010 0 40 HEAB COc1ccc2cnn(CN3CCN(CCOc4ccccc4)CC3)c(=O)c2c1OC 79494915 MNYXJRZOWNYBQO-UHFFFAOYSA-N 424.501 2.068 0 40 HEAB CCOC(=O)c1sc(NC(=O)Cn2c(C)nc3ccc(F)cc3c2=O)nc1C 95477992 UYKWRBUMAXWQHU-UHFFFAOYSA-N 404.423 2.424 0 40 HEAB CC(C)C(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccoc3C(=O)O)CC2)cc1 97165180 HRFZIXMTAIEGRQ-UHFFFAOYSA-N 420.487 2.323 0 40 HEAB CCCCn1c2c(c(=O)n(C)c1=O)[C@H](CC(=O)Nc1cccc(Cl)c1)C(=O)N2 102492950 JTJLVSPVJZKNTL-ZDUSSCGKSA-N 404.854 2.065 0 40 HEAB COC(=O)Nc1ccc(S(=O)(=O)NC[C@@](C)(O)Cc2ccc(OC)cc2)cc1 206707176 FZRBMVCULSCSKM-IBGZPJMESA-N 408.476 2.146 0 40 HEAB CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)NC2=O)cc1Br 208532246 UAXOROYNEFLTGX-BJMVGYQFSA-N 403.616 2.225 0 40 HEAB CSc1ccc(S(=O)(=O)NCc2ccccc2F)cc1C(=O)N1CCOCC1 223892899 FLXXUDLDGPUUAV-UHFFFAOYSA-N 424.519 2.499 0 40 HEAB CCc1ncnc(O[C@@H]2CCN(S(=O)(=O)c3ccc(NC(=O)OC)cc3)C2)c1F 240104271 UNZMUHWBNSBSKP-CYBMUJFWSA-N 424.454 2.198 0 40 HEAB CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)c3oc4ccc(F)cc4c3C)[C@H]2O)CC1 257335564 YKSNSQUIPLHLLA-QWFCFKBJSA-N 417.481 2.056 0 40 HEAB CNc1ncc2c(n1)C1(CCN(Cc3ccc(Cl)cc3)CC1)CN(C)S2(=O)=O 306139863 UCWJMHFJVUFUFS-UHFFFAOYSA-N 421.954 2.340 0 40 HEAB CCCN1C(=O)N/C(=C/c2cc(I)c(O)c(OC)c2)C1=O 409236355 FIPKSBKGCVBFLE-UXBLZVDNSA-N 402.188 2.308 0 40 HEAB C1CC2(CCO1)C[C@H]2CN=c1[nH]c2c(c(=NC[C@@H]3CC34CCOCC4)[nH]1)SCC2 553542265 ALFGWPSHXODRET-HOTGVXAUSA-N 416.591 2.426 0 40 HEAB Cc1c(C(=O)N2CC3(C2)CN(C)[C@H](C(=O)NC2CCCC2)CO3)oc2ccccc12 575406638 ZLXMXANVXLOWBD-SFHVURJKSA-N 411.502 2.325 0 40 HEAB Cn1nnc2c1[C@@H](COCCN1CCCC1)CN(C(=O)/C=C/c1cccs1)C2 585110806 JCZPBBOQSVCUBL-FYCOFBDGSA-N 401.536 2.128 0 40 HEAB Cn1cc(-c2cnc(OC3CCN(CC(=O)N4CCc5ccccc54)CC3)nc2)cn1 1889237083 MZEXGQLBAGRNQL-UHFFFAOYSA-N 418.501 2.310 0 40 HEAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1 725019 YWWKCQQABZHFEV-UHFFFAOYSA-N 403.504 2.419 0 40 HEAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c1ccc(C)c(C)c1 4438375 ALCJFAQHSPHHOL-OAHLLOKOSA-N 420.487 2.161 0 40 HEAB COc1ccc(-c2nnc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)o2)c(OC)c1 4496155 SJFUIFPKZFIDKW-UHFFFAOYSA-N 417.443 2.475 0 40 HEAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1 4553983 PMRQOIAGSMDMNF-GOSISDBHSA-N 415.515 2.375 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@@H](C)C(=O)N1CCCC1 4921573 SVODSWGAOMTFBL-INIZCTEOSA-N 408.520 2.337 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CCC2 5136856 MZPGIZPFWLCXJC-UHFFFAOYSA-N 414.480 2.347 0 40 HEAB CC(C)CN(C(=O)COC(=O)c1ccc2ncsc2c1)[C@@H]1CCS(=O)(=O)C1 6507805 KWESFUGUAABMNM-CQSZACIVSA-N 410.517 2.125 0 40 HEAB C[C@H]1CCc2c(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)csc2C1 6566711 LPMPPUNDOJNONW-NSHDSACASA-N 408.501 2.316 0 40 HEAB COc1cccc(CC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1 6607550 KRVHBCJOOFFEPZ-UHFFFAOYSA-N 408.451 2.036 0 40 HEAB C[C@H](Sc1nnc(C2CC2)n1C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 7778543 QZYSXQAULVWVBB-QMMMGPOBSA-N 413.425 2.345 0 40 HEAB CC[C@@H](C)N(C(=O)CSc1nnc(C2CC2)n1C1CC1)[C@@H]1CCS(=O)(=O)C1 7904037 SMCJTQDMDOZCSM-IUODEOHRSA-N 412.581 2.397 0 40 HEAB CCCNC(=O)[C@H](C)NC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 8097255 OGIBTMRDGTXFFY-ZDUSSCGKSA-N 424.339 2.332 0 40 HEAB CC[C@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@H]1CC(=O)N1CCC(C(N)=O)CC1 8299893 QYUHPHCYRUZRCU-HOCLYGCPSA-N 420.941 2.337 0 40 HEAB biogenic,in-vitro CCc1ccccc1NC(=O)CNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 8423402 DEBIMIKCVKHNFH-UHFFFAOYSA-N 415.515 2.402 0 40 HEAB COc1ccc2[nH]cc(CCN3C(=O)N[C@@H](CCC(=O)NC4CCCC4)C3=O)c2c1 8765169 HPHXFWWCRKWLFF-IBGZPJMESA-N 412.490 2.478 0 40 HEAB biogenic Nc1nc(CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)nc(Nc2ccccc2)n1 9336568 ZCINQMUOUHKFDI-QFIPXVFZSA-N 415.457 2.481 0 40 HEAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1ccc2c(c1)OCCCO2 9691399 AYNZOEPARAYTNJ-JOCHJYFZSA-N 423.425 2.016 0 40 HEAB CCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc5c(c4)OCO5)c3n2)cc1 9739474 BWAWOJLMRPCVOO-UHFFFAOYSA-N 419.397 2.002 0 40 HEAB O=C(CSc1nnnn1C[C@H]1CCCO1)N1CCC(Cc2ccccc2)CC1 9836782 RPRVTHLFNMETRV-GOSISDBHSA-N 401.536 2.426 0 40 HEAB O=S(=O)(CCCOc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1 12440634 VAXLTXYGKHEUDN-UHFFFAOYSA-N 404.488 2.336 0 40 HEAB CCSc1nnc(NC(=O)CSc2nnnn2-c2ccccc2OC)s1 13566150 OJZKDKCYESXIEL-UHFFFAOYSA-N 409.522 2.365 0 40 HEAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2Cc1cccc(Br)c1 13739010 AOQWLLFGIOKOKN-UHFFFAOYSA-N 418.295 2.224 0 40 HEAB COc1cc(OC)c(C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1OC 15718024 PLSITPSRCWODBI-UHFFFAOYSA-N 420.487 2.166 0 40 HEAB O=S(=O)(NNC(=S)NCc1ccccc1)c1ccc(Br)cc1 17081816 BTGDRXIAERPQCI-UHFFFAOYSA-N 400.323 2.307 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCCc2ccccc21 18114018 LZSJHZXISYVQTI-UHFFFAOYSA-N 416.499 2.309 0 40 HEAB CSCC[C@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12 18203282 KRMINIISJISQMD-VWXURSGXSA-N 417.506 2.242 0 40 HEAB COc1ccccc1NC(=O)CN1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2 19571238 OVUYLRBPFDIFNS-JOCHJYFZSA-N 408.458 2.198 0 40 HEAB COc1cc2c(cc1OC)[C@H](c1c(O)[nH]c(=O)n(-c3ccc(C)cc3C)c1=O)NCC2 20533247 SHSOUYZVUUPBJJ-HXUWFJFHSA-N 423.469 2.101 0 40 HEAB COC(=O)c1ccccc1NC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 20744655 AWSVNNRWSMJABX-UHFFFAOYSA-N 421.450 2.151 0 40 HEAB COc1ccc(CNC(=O)[C@@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)cc1OC 22510637 LYGYZSXHXAZKGX-OAHLLOKOSA-N 406.504 2.483 0 40 HEAB CC(C)c1noc(CN2CCN(CC(=O)N[C@@H](C)c3ccc(F)cc3F)CC2)n1 23185904 AERXBUDIRXLNFU-AWEZNQCLSA-N 407.465 2.466 0 40 HEAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCN(c3ncccn3)CC2)C1=O 23382284 GRMYUPGCRCCERA-HSZRJFAPSA-N 416.485 2.177 0 40 HEAB O=C(NCc1ccc(N2CCCC2=O)cc1)NCc1cccnc1N1CCOCC1 26385535 WFNFUCQVDYIIBN-UHFFFAOYSA-N 409.490 2.044 0 40 HEAB CC(C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(Cl)c(Cl)c1 32100236 WDTJWBDRUMOLPU-FZMZJTMJSA-N 422.334 2.443 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1cccc(Cl)c1 32104565 SDYNLMAGEVNSSE-DFBGVHRSSA-N 401.916 2.180 0 40 HEAB CCOc1ccc([C@H]2CCCN2C(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)cc1 32454223 IMEQKXQCJOKEDI-GOSISDBHSA-N 408.458 2.008 0 40 HEAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)CC[C@H]1NC(=O)NC1=O 32716892 WKSFDRKBYMFHOT-QGZVFWFLSA-N 417.897 2.148 0 40 HEAB O=C(CN1C(=O)COc2ccccc21)NCCCNc1ccc(C(F)(F)F)cn1 32911995 JTZVZVVLTKGKMT-UHFFFAOYSA-N 408.380 2.444 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(O)=Nc3c(-c4ccccc4)cnn32)cc1 35684668 LDMDIVMKIAOFFU-MRXNPFEDSA-N 411.443 2.369 0 40 HEAB CN(C)CCN(Cc1ccccc1F)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 48300073 VQYHYDPFCVMYCJ-UHFFFAOYSA-N 405.495 2.463 0 40 HEAB CCCn1c(=O)c2sccc2n(CC(=O)Nc2cc(OC)cc(OC)c2)c1=O 57485835 CSHAIYSIBWLFNA-UHFFFAOYSA-N 403.460 2.291 0 40 HEAB COc1ccc(OC)c(CN(C)S(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)c1 63764939 OCPMPEISSOJCFE-UHFFFAOYSA-N 408.476 2.492 0 40 HEAB COc1ccc(CCC(=O)NCC2CCN(S(=O)(=O)c3cccnc3)CC2)cc1 70933387 MLBRSVKIUOYTDO-UHFFFAOYSA-N 417.531 2.240 0 40 HEAB O=C(CN1CCOCC1)N1CCC[C@H]1c1cc(CCOc2ccccc2F)[nH]n1 72378337 COVGDGKPLWQSFM-IBGZPJMESA-N 402.470 2.166 0 40 HEAB CC[C@@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCC(C(=N)O)CC1 82055994 QPMVMRMZIXSXKD-INIZCTEOSA-N 406.512 2.111 0 40 HEAB COC(=O)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)OC)cc1 85878418 WCRYLWTUQGBFTO-YLJYHZDGSA-N 410.378 2.411 0 40 HEAB biogenic CC(C)N(CCN(C(=O)Cc1ccc2c(c1)OCO2)[C@@H]1CCS(=O)(=O)C1)C(C)C 95367784 GLRZYDKEHLPZOP-GOSISDBHSA-N 424.563 2.092 0 40 HEAB CCc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]32)cc1 100036860 DYBRMLFAAJODQR-RBUKOAKNSA-N 407.430 2.190 0 40 HEAB CC(C)CSc1nnc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)s1 224720789 PZJJRFWNORVWGH-UHFFFAOYSA-N 412.518 2.069 0 40 HEAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 224995398 NHYQEBOAFLPIJX-OAHLLOKOSA-N 421.494 2.456 0 40 HEAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCOc1ccc(F)cc1 225190909 WBZZRLLFJQHINJ-CQSZACIVSA-N 410.467 2.184 0 40 HEAB O=C(COc1cccc(/C=c2\sc3ncnn3c2=O)c1)Nc1ccc(Cl)cc1 256055320 BSUGKVRXZAJQBL-SXGWCWSVSA-N 412.858 2.370 0 40 HEAB Cc1nc(C)c(CN2CCOC[C@]3(CC[C@@H](CNC(=O)c4cccnc4)O3)C2)s1 306124564 BTPXMZVFIMXXJX-RXVVDRJESA-N 416.547 2.335 0 40 HEAB O=C(Nc1ccccc1)c1nnc2n1C[C@@H]1CN(C(=O)Cc3ccccc3)C[C@@H]1C2 306133647 MRYJVYBYBYJWEB-ROUUACIJSA-N 401.470 2.404 0 40 HEAB COc1cccc(CC(=O)N2CC[C@]3(COCC[C@H]3NC(=O)N3CCCC3)C2)c1 306138097 RPBYBXVWDNKFMP-DENIHFKCSA-N 401.507 2.051 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(OC)c(OC)c2)cc1C 408559123 LGMNRTMJNWFINL-ZDUSSCGKSA-N 408.476 2.326 0 40 HEAB COc1cccc(N2C[C@H](C(=O)N3CCN(c4ccc(C5CC5)nn4)CC3)CC2=O)c1 575620691 SFBXNCJQJFRELT-QGZVFWFLSA-N 421.501 2.064 0 40 HEAB COc1ccccc1CC(=O)N1CCC(N2CC(=O)N(CC(F)(F)F)C2=O)CC1 585148520 QYLRRIRRMLMHEJ-UHFFFAOYSA-N 413.396 2.055 0 40 HEAB COCCN1C(=O)CC2(CCN(C(=O)c3cc(F)cc(F)c3)CC2)n2nccc21 1772596149 LVKJEIRJAGEULU-UHFFFAOYSA-N 404.417 2.176 0 40 HEAB Cc1ccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1C 805049 BMKNOPYUDKXNBG-UHFFFAOYSA-N 417.531 2.403 0 40 HEAB Cc1cccc(N2CN=c3s/c(=C4\C(=O)Nc5c(C)cc(C)cc54)c(=O)n3C2)c1 2213793 UEDXCFBFIWFPRF-ZPHPHTNESA-N 404.495 2.041 0 40 HEAB Cn1nc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c2ccccc2c1=O 3262818 KOKZGEZPNSGLGW-UHFFFAOYSA-N 414.468 2.199 0 40 HEAB CCN(CC(=O)NC(C)(C)C)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 3325344 MPVUXOSNMPLYBC-UHFFFAOYSA-N 420.491 2.321 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNCC1CCCCC1 4962739 NHKPBFDEHVRJBB-UHFFFAOYSA-N 409.552 2.124 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2ccc(F)cc2)cc1 6363440 MBNURQWGKHCXMV-UHFFFAOYSA-N 407.419 2.374 0 40 HEAB Cc1ccc(C(=O)O)cc1S(=O)(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 7708088 HRXHJBYQDHOADX-UHFFFAOYSA-N 401.444 2.292 0 40 HEAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(C3CC3)n1C1CC1)C2=O 7904343 RIXWCVBGJKPTKZ-UHFFFAOYSA-N 418.523 2.114 0 40 HEAB Cc1cccc(NC(=O)CNC(=O)CN(C)CC(=O)Nc2cccc(F)c2)c1C 8119437 VNHPXXVCVAFYNT-UHFFFAOYSA-N 400.454 2.068 0 40 HEAB O=C1/C(=C/N[C@@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1ccc(F)cc1 8519933 CNZQSKLPYQXAIU-XWAFYUISSA-N 400.431 2.130 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1ccc(F)c(F)c1F 8686616 GTVNZVKQNVNOHK-UHFFFAOYSA-N 424.422 2.164 0 40 HEAB C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O 8861167 BXHOVGJKUDGWSB-LJQANCHMSA-N 424.423 2.075 0 40 HEAB CCOc1ccc(C(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)cc1 9000915 VNGPGEOCCPCDTP-UHFFFAOYSA-N 416.437 2.283 0 40 HEAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)NCc3cccnc3)cs2)cc1 9820911 OWJJEPKDQROZIS-UHFFFAOYSA-N 418.500 2.206 0 40 HEAB NC(=O)c1c(NC(=O)CSc2nnnn2-c2cccc(F)c2)sc2c1CCC2 9874059 WWJPWPXBOIXIKB-UHFFFAOYSA-N 418.479 2.181 0 40 HEAB O=C(CNC(=O)c1ccco1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 10109439 RGQFRRJSVLBRBZ-UHFFFAOYSA-N 411.867 2.086 0 40 HEAB CS(=O)(=O)Nc1cccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c1 10548649 VQGHZZUUFVBKPN-UHFFFAOYSA-N 401.488 2.044 0 40 HEAB NC1=Nc2nc3cc4c(cc3n2[C@H](c2cc3ccccc3[nH]c2=O)N1)OCCCO4 12552477 MDSBCFYNHNUERI-GOSISDBHSA-N 402.414 2.135 0 40 HEAB C[C@@H](OC(=O)CC[C@@H]1NC(=O)NC1=O)C(=O)Nc1ccc(Oc2ccccc2)cc1 12800498 NXAKNGZUSJCNAT-DYVFJYSZSA-N 411.414 2.337 0 40 HEAB C[C@@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)Nc1ccc(C(N)=O)cc1 14246189 VURBNIVXALZCEE-MFKMUULPSA-N 407.521 2.347 0 40 HEAB O=C(CC1=Nc2ccccc2S(=O)(=O)N1)N1CCN(c2cccc(Cl)c2)CC1 15678488 HWHRNXDUSDFOMY-UHFFFAOYSA-N 418.906 2.401 0 40 HEAB CN(CC(=O)N1c2ccccc2NC(=O)C1(C)C)Cc1nc2ccccc2c(=O)[nH]1 16555526 CCTVKDQBCGFEKQ-UHFFFAOYSA-N 405.458 2.119 0 40 HEAB Cc1ccc(-n2nnnc2SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)cc1 16617393 FYDPSFGVCSZBKO-UHFFFAOYSA-N 412.431 2.140 0 40 HEAB CCOc1ccc(NC(=O)COC(=O)c2ccccc2OCC(=O)N(C)C)cc1 17835208 CHOMGTLYHJJJEE-UHFFFAOYSA-N 400.431 2.348 0 40 HEAB COCC(=O)N1CCc2nc([C@H]3CCCCN3C(=O)c3ccc(C)cc3)nc(O)c2C1 19135448 AVKINYUSNBCIEA-LJQANCHMSA-N 424.501 2.389 0 40 HEAB O=C(NCCCN1CCOCC1)c1cc(-c2cccnc2)c(N2CCOCC2)s1 19340591 PTRDWTKGLYECAS-UHFFFAOYSA-N 416.547 2.099 0 40 HEAB CCN1CCN([C@H](c2ccc(OC)cc2OC)c2nnnn2Cc2ccccc2)CC1 19528039 ZZBOKZPSWVGEPG-JOCHJYFZSA-N 422.533 2.466 0 40 HEAB CNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)Cn2cncn2)C1 19591539 BDWGAJPPPRYHOC-QHCPKHFHSA-N 403.486 2.153 0 40 HEAB Cc1ccc(C(=O)N2CCC(c3nc([C@@H]4CC(=O)N(C)C4)cc(N(C)C)n3)CC2)cn1 19697492 CACRIKKWPSEOES-GOSISDBHSA-N 422.533 2.212 0 40 HEAB CNc1nc([C@H]2CCCN2C(C)=O)nc2c1CCN(C(=O)c1sc(C)nc1C)C2 19707311 GOVZYWBNJMBBJB-MRXNPFEDSA-N 414.535 2.474 0 40 HEAB O=c1[nH]c(CN(Cc2nnnn2-c2ccccc2)C[C@@H]2CCCO2)nc2ccccc12 21332644 QOOWRMNJULEADV-KRWDZBQOSA-N 417.473 2.080 0 40 HEAB CN(C)[C@@H](CNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccsc1 25329115 JNGPFHZANKXHDS-RDJZCZTQSA-N 415.515 2.291 0 40 HEAB CCn1nnnc1SCC1=C(C(=O)OC)[C@@H](c2ccccc2)NC(=O)N1C1CC1 25460666 HDPSMZVOYBMAQA-MRXNPFEDSA-N 414.491 2.141 0 40 HEAB O=C(Nc1ccc(F)cc1)N1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1 30257875 LZFXZJGSLDXPOD-UHFFFAOYSA-N 402.470 2.150 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccccc3F)CC2)cc1 32814218 WZEPHLAFINLGOB-UHFFFAOYSA-N 412.508 2.219 0 40 HEAB C[C@H]1CN(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C[C@@H](C)O1 32895391 LLNNEDOONQKNFL-OKILXGFUSA-N 407.458 2.181 0 40 HEAB O=C1CSc2ccc(C(=O)N3CCC(C(=O)NCCc4ccccn4)CC3)cc2N1 36393763 CMGHMIOJAMSUOP-UHFFFAOYSA-N 424.526 2.337 0 40 HEAB O=C(NCCc1c[nH]c2ccccc12)c1cn(C[C@H]2CCCO2)cc2c(=O)[nH]nc1-2 38670604 PPZRHWTUAVLOLE-OAHLLOKOSA-N 405.458 2.309 0 40 HEAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 38753408 LLGFDWNRIDHEPE-CQSZACIVSA-N 422.503 2.356 0 40 HEAB CN1N=C(C(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)CCC1=O 40013493 AGXBQXSAFHBKKM-UHFFFAOYSA-N 422.413 2.312 0 40 HEAB COC(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1 40128323 PPVUUJRXNDQNIW-UHFFFAOYSA-N 403.460 2.295 0 40 HEAB CCCN(CC(=O)N(C)C)C(=O)[C@H]1CC(=O)N(c2cccc(Br)c2)C1 40157849 PUAKFXZHFRSKDE-ZDUSSCGKSA-N 410.312 2.129 0 40 HEAB CC(C)(C)OC(=O)Nc1cccc(C(=O)N2CCC[C@@H](CNS(C)(=O)=O)C2)c1 41164723 NKXJUNABYYUQRW-AWEZNQCLSA-N 411.524 2.435 0 40 HEAB C[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1)C(=O)NC1CCCC1 48302218 DXWWVGWABOKWAW-OLZOCXBDSA-N 422.323 2.366 0 40 HEAB CN(Cc1ccccc1)C(=O)c1snc2c(=O)n(Cc3ccccc3)c(=O)[nH]c12 49409922 FUZQFHXGQBWRFV-UHFFFAOYSA-N 406.467 2.467 0 40 HEAB COc1cccc(CNC(=O)c2nsc(C(=O)NCc3ccc(C)o3)c2N)c1 67246186 VWFQVVVKERBSPY-UHFFFAOYSA-N 400.460 2.495 0 40 HEAB O=C(C[C@H](Cn1cnnn1)c1ccc(Cl)cc1)NCCCc1nnc2ccccn12 95474819 UDFOVVLINKPIEO-MRXNPFEDSA-N 424.896 2.292 0 40 HEAB CCOC(=O)N1CCc2nn(CC(=O)Nc3c(C)cccc3Cl)c(=O)cc2C1 96105731 AEKFKSKGXANMQI-UHFFFAOYSA-N 404.854 2.358 0 40 HEAB O=C(CCn1ccc(=O)[nH]c1=O)Nc1ccccc1Cc1nc(-c2cccs2)no1 96358109 KVUAGEGNQGZEME-UHFFFAOYSA-N 423.454 2.268 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CCN1C(=O)[C@@H]3CCCC[C@H]3C1=O)CC2 101567541 KWOJAWNETNYSJL-IAGOWNOFSA-N 400.475 2.154 0 40 HEAB CC[C@@H](NC(=O)CCN1C(=O)c2ccccc2S1(=O)=O)c1ccc(OC)cc1 219669157 KMTJGAOYPHXICZ-QGZVFWFLSA-N 402.472 2.497 0 40 HEAB CCSc1nnc(NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)s1 223832821 FGTDCDMPKIQTNN-UHFFFAOYSA-N 402.523 2.063 0 40 HEAB CCS(=O)(=O)N(CC(=O)NC[C@@H](C)c1ccccc1)c1ccc2c(c1)OCO2 224160348 BTGVDEUITSCLDC-OAHLLOKOSA-N 404.488 2.491 0 40 HEAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCOc1ccccc1 225103917 JOCMOIQGQARADN-LJQANCHMSA-N 406.504 2.435 0 40 HEAB Cc1cc(CNC(=O)COc2nn(-c3ccccc3)cc2Br)nn1C 227151675 ZHBZCUNQJFHEBD-UHFFFAOYSA-N 404.268 2.372 0 40 HEAB CCOc1ccc2[nH]c(C(=O)N3CC[C@H](O)[C@@H](N4CCOCC4)CC3)c(C)c2c1 257202402 ALQUEKNCAQGETA-PMACEKPBSA-N 401.507 2.173 0 40 HEAB Cc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1C(=O)NC1CCCCC1 408598027 YXKCMXGHPHOAEF-UHFFFAOYSA-N 423.579 2.058 0 40 HEAB COCCCNC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(OC)c2)C1=O 409211323 MWGMGYWRJOXSSY-JYRVWZFOSA-N 414.867 2.243 0 40 HEAB O=C(O[C@@H]1C(=O)N(c2ccncc2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 409305630 NFWRRDJVZUFUMR-OALUTQOASA-N 416.389 2.406 0 40 HEAB O=C(N[C@@H]1CC(=O)N(CCOc2ccccc2)C1)c1cncn1-c1ccc(F)cc1 525550935 RCFLUCABXKEXCD-QGZVFWFLSA-N 408.433 2.421 0 40 HEAB Cc1nc2cccc(-c3noc(C4CCN(c5ccc6nnnn6n5)CC4)n3)c2[nH]1 559983067 YMSYCRDUHCBBHP-UHFFFAOYSA-N 402.422 2.138 0 40 HEAB O=C(N[C@H]1CS(=O)(=O)C[C@H]1NCc1ccccc1Cl)C(Cl)(Cl)Cl 575421063 MUOBQWGFPQIWDU-MNOVXSKESA-N 420.145 2.082 0 40 HEAB O=c1n(CCNS(=O)(=O)c2ccc(F)cc2F)nc(-c2ccccc2)n1C1CC1 585198995 HANVHJTZPGEVHU-UHFFFAOYSA-N 420.441 2.303 0 40 HEAB Cc1cc(OC[C@]2(CC(N)=O)CN(C(=O)c3cscn3)CCO2)ccc1Cl 585287426 WNDMKCTYWBSABQ-SFHVURJKSA-N 409.895 2.271 0 40 HEAB CC(=O)N1CCC(N2C[C@H]3C[C@H](Oc4cnccn4)[C@@H](n4ccnc4C)C[C@H]3C2)CC1 2332242506 BRMBFEFKMUNARV-MXNKGDRCSA-N 424.549 2.323 0 40 HEAB CCOC(=O)C1CCN(C(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)CC1 793263 XYMDIWHQBDVTTI-UHFFFAOYSA-N 416.927 2.216 0 40 HEAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 916339 IHVBXQYFQFDKFK-UHFFFAOYSA-N 409.458 2.080 0 40 HEAB CCCCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O)ccc12 2126055 HFQPJSWAWCUYGF-WFASDCNBSA-N 419.430 2.255 0 40 HEAB biogenic COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@@H](C)N1CCC(C(N)=O)CC1 2314405 QCFUAISXPCKNAJ-SNVBAGLBSA-N 406.870 2.132 0 40 HEAB Cn1c(OCc2cccnc2)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C 2488356 LDCWEMHMVLEOJC-UHFFFAOYSA-N 411.849 2.109 0 40 HEAB biogenic O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 4057173 XROUJBLMKOJDOS-GFCCVEGCSA-N 403.489 2.126 0 40 HEAB CCOC(=O)c1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)cc1 4165710 VLCFTYIXKNXSKR-UHFFFAOYSA-N 417.425 2.398 0 40 HEAB CCN1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)CC)c3)c2C(N)=O)C1 5241370 CIYHZBRYZSPTAJ-UHFFFAOYSA-N 421.544 2.271 0 40 HEAB O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)NCCSc1ccccc1 5282083 RLCRSMNPENNBQS-UHFFFAOYSA-N 405.483 2.491 0 40 HEAB C[C@@H]1Cc2ccccc2N1CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 5687597 ANMDGFKVUPRRQX-MRXNPFEDSA-N 415.515 2.097 0 40 HEAB CC(C)c1ccc(NC(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)cc1 6540132 ICPSTWWLIMXYCI-UHFFFAOYSA-N 403.504 2.395 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)Cn2c(=O)cnc3ccccc32)c1 6649479 LFWONBBALGNKDI-UHFFFAOYSA-N 414.487 2.066 0 40 HEAB Cc1ccc(CN(C(=O)[C@@H]2COc3ccccc3O2)[C@H]2CCS(=O)(=O)C2)cc1 6922822 VZKYRCXWWDGFKX-PXNSSMCTSA-N 401.484 2.351 0 40 HEAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)c1ccc(N2CCCC2=O)cc1 7641948 AVPZEGQTUZQQGA-HSZRJFAPSA-N 403.438 2.390 0 40 HEAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(N3CCCC3=O)cc2)C1=O 8132106 ZWHLPBVDGQQKCP-HSZRJFAPSA-N 420.469 2.402 0 40 HEAB COc1ccc(C2=NN(C(=O)CN3CCCC[C@@H]3C(N)=O)[C@@H](c3ccco3)C2)cc1 8707307 CRLSNSVIRVVLNU-RTBURBONSA-N 410.474 2.306 0 40 HEAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NCC1(c2ccccc2)CCC1 10222032 URDQAAWDECGHFZ-UHFFFAOYSA-N 410.518 2.086 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2N3)C1 12085989 CWFPNJBMHWDVCI-BMCPXHGSSA-N 412.534 2.444 0 40 HEAB Cc1cc(=O)[nH]c(-n2nc(C3CC3)cc2NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)n1 12123655 HJMDKHQDLFIEAN-HNNXBMFYSA-N 418.457 2.133 0 40 HEAB Cc1nnc2sc(SCC(=O)Nc3ccc(Br)cc3)nn2c1=O 12140293 QXAKKXJZTTVOIK-UHFFFAOYSA-N 412.294 2.348 0 40 HEAB CCOC(=O)COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC 12413407 JGUDTDWJFDHOCZ-WQRHYEAKSA-N 410.451 2.407 0 40 HEAB COc1cccc(OCCNS(=O)(=O)c2cc3oc(=O)n(C)c3cc2Cl)c1 12428012 KIKGALXIMOAGKH-UHFFFAOYSA-N 412.851 2.151 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCc3ccccc31)n2C 12506908 FYVJXHXOLJZHPD-UHFFFAOYSA-N 412.515 2.346 0 40 HEAB C[C@@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 13127464 CZZHHBTWUSYDBA-KOLCDFICSA-N 420.520 2.418 0 40 HEAB COCCNC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 13682543 MVBRGHVUGCKHIO-UHFFFAOYSA-N 409.335 2.298 0 40 HEAB CCc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1 13749790 GQAVILWKEUIYGR-UYRXBGFRSA-N 405.479 2.221 0 40 HEAB C[C@H](NC(=O)c1ccccc1)C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1 14246780 CLIFTGLXTNAONY-LBPRGKRZSA-N 410.409 2.198 0 40 HEAB CCC(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)COc3ccccc3)[nH]c2=O)C1 19499110 NERPTQZQXGABMS-LJQANCHMSA-N 424.501 2.197 0 40 HEAB CNc1nc([C@H]2CCCN2)nc2c1CCN(C(=O)c1cccc(OCCN(C)C)c1)C2 19707163 SCNNFKWQCFONDW-LJQANCHMSA-N 424.549 2.082 0 40 HEAB Cc1nc(CC2CCN(S(=O)(=O)N3CCCC3)CC2)cc(N2CCCCC2)n1 19758762 SYTITCQAORLQCW-UHFFFAOYSA-N 407.584 2.370 0 40 HEAB COc1ccc(CN2C(=O)[C@@H]3[C@H](C(C)C)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 20611356 HYEGWQYYXAEAMH-AZXNSQLWSA-N 419.481 2.272 0 40 HEAB biogenic COC[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 22624966 AJDKKCSFXOMLSR-STQMWFEESA-N 419.341 2.001 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)N1CCC(NC(=O)c2ccccc2)CC1 23435546 JSTZWNDXMNLUDG-UHFFFAOYSA-N 408.501 2.118 0 40 HEAB O=C(NCc1ccccc1CN1CCOCC1)[C@H]1CC(=O)N(c2ccccc2F)C1 24379473 IMJSHLDWMVKNJA-IBGZPJMESA-N 411.477 2.327 0 40 HEAB Nc1nc(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)nc2ccccc12 24574624 BLQZRCFQJGFQMK-UHFFFAOYSA-N 423.542 2.207 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NCCc2ccccn2)cc1 25134680 JEAQAUDVDIBKQG-IBGZPJMESA-N 405.520 2.142 0 40 HEAB COc1ccc(NC(C)=O)cc1S(=O)(=O)NC[C@@H](C)N1CCc2ccccc21 26847936 ZZZGGEURMNZXQU-CQSZACIVSA-N 403.504 2.383 0 40 HEAB COc1ccc(NC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(OC)c(C)c2)cc1 28209968 TYGUERXSQWNNLZ-KRWDZBQOSA-N 418.471 2.331 0 40 HEAB Cn1c(=O)c2ccc(C(=O)N(Cc3ccccc3)Cc3ccco3)nc2n(C)c1=O 30221726 FIKUUOQMRSZDKB-UHFFFAOYSA-N 404.426 2.068 0 40 HEAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1ccnn1C1CCCC1 31643072 QILFGAJPSIXMNM-NRFANRHFSA-N 409.446 2.167 0 40 HEAB Cc1cc(C)nc(SCc2c(C(=O)N3CCOCC3)nnn2-c2ccccc2)n1 35590688 FNOSHOZUKIIOEG-UHFFFAOYSA-N 410.503 2.439 0 40 HEAB Cc1cc(NC(=O)/C=C/c2cnn(-c3ccccc3)c2)n([C@@H]2CCS(=O)(=O)C2)n1 40052040 CJNFZOQLTUMRNU-LKGOPFMKSA-N 411.487 2.389 0 40 HEAB CCCS(=O)(=O)N1CCCC[C@H]1C(=O)N(C)Cc1ccc(C(=O)NC2CC2)cc1 40150847 QZHAIOPNKQCMSV-IBGZPJMESA-N 421.563 2.132 0 40 HEAB Cc1ccccc1OC[C@@H](C)NC(=O)[C@H]1CCN(S(C)(=O)=O)c2ccccc2O1 44852713 VVBVCYQHJDVKHO-OXQOHEQNSA-N 418.515 2.496 0 40 HEAB O=C(NCC(=O)N1CCC[C@H]1c1nnc2n1CCCCC2)NCc1ccc(F)cc1 46352987 BDDISTMUSPQDSZ-KRWDZBQOSA-N 414.485 2.307 0 40 HEAB CC(C)(C)OC(=O)N1CCC(NC(=O)CCNC(=O)c2n[nH]c3ccccc23)CC1 58279189 NMOCGHUQFUXTKY-UHFFFAOYSA-N 415.494 2.199 0 40 HEAB COC(=O)c1cccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 64988726 MSWIOOSNDNNVFP-GOSISDBHSA-N 418.471 2.337 0 40 HEAB Cc1cc(CNC(=O)C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)c(C)o1 70640497 BOVMVKCKWQDNBR-UHFFFAOYSA-N 405.476 2.081 0 40 HEAB C[C@@H]1CC(=O)NCCN1c1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3 71889442 KTYTZUOGFQRPIR-CQSZACIVSA-N 415.563 2.117 0 40 HEAB COC(=O)c1ccccc1NC(=O)C[C@]1(C(=O)O)CC(c2ccc(OC)cc2)=NO1 72326191 JEWWKSRPHQUVBH-NRFANRHFSA-N 412.398 2.458 0 40 HEAB biogenic C[C@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccnc4ccccc24)C3)C[C@@H](C)O1 72335591 HBJHIZSBWNMCFB-IYBDPMFKSA-N 405.502 2.490 0 40 HEAB COc1ccc(CN2CCc3c(O)nc(N4C[C@H](C)O[C@@H](C)C4)nc3C2)cc1O 72347249 CCSJXANYSZECEG-KBPBESRZSA-N 400.479 2.068 0 40 HEAB COc1ccc(CN2C[C@H]3CCN(C(=O)c4ccncc4)CC[C@H]3S2(=O)=O)cc1 96145393 VSPVAHVXRCZWIW-UYAOXDASSA-N 415.515 2.157 0 40 HEAB COC(=O)C1=NN(c2ccccc2OC)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 100117708 DSGRLFQRBDLZQS-WBVHZDCISA-N 413.817 2.256 0 40 HEAB CO[C@H]1CC[C@H](C(=O)N2CCC[C@H](C3=Nc4ccccc4S(=O)(=O)N3)C2)CC1 100221443 KGHYGFVOYMMORH-HRCADAONSA-N 405.520 2.452 0 40 HEAB CCc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@H]32)cc1 101169283 NKLGIGMVMOMDQC-ROUUACIJSA-N 413.384 2.459 0 40 HEAB O=c1cc(NCCN2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2o1 101661620 VTPPCARTRBZFKU-UHFFFAOYSA-N 413.499 2.211 0 40 HEAB CCN1CCN(C(=O)c2cccc(N(C)S(=O)(=O)c3ccc(OC)cc3)c2)CC1 224283245 CHCGCGYMOFYLQJ-UHFFFAOYSA-N 417.531 2.298 0 40 HEAB CO[C@H]1CC[C@H](C(=O)N[C@H](C)C(=O)N2Cc3ccccc3OC[C@@H]2CN(C)C)CC1 257319531 VSXYBGSCLGPSRH-IZBJGVDFSA-N 417.550 2.048 0 40 HEAB CCc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc1 408628619 VJRDYKKIIQUCPP-UHFFFAOYSA-N 405.501 2.201 0 40 HEAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H](O)CN(C(=O)c2ccc(C(F)(F)F)cc2)C[C@H]1O 585262187 QMNJTCCJAKWKSS-RBSFLKMASA-N 418.412 2.166 0 40 HEAB O=C1CCCN1CCOc1ccc(CN2C[C@H](O)[C@@H](Oc3cccc(F)c3)C2)cc1 1615076511 POYUNWFZTCYNDW-VXKWHMMOSA-N 414.477 2.451 0 40 HEAB COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 913157 YRLBWBBZHKVXBY-UHFFFAOYSA-N 414.443 2.304 0 40 HEAB Cc1cc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)/C=C/c2ccccc2)C(C)C)no1 3358487 AHQOPWIAFUWHCY-BBVFFXRHSA-N 421.475 2.080 0 40 HEAB O=C1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc3c2N1CCC3 5154204 SYMXEPYWGQGSJC-UHFFFAOYSA-N 411.527 2.423 0 40 HEAB NC(=O)c1c(NC(=O)COC(=O)CCC(=O)c2ccccc2)sc2c1CCC2 7395976 WVIZDNVAPNWPBW-UHFFFAOYSA-N 400.456 2.481 0 40 HEAB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)c(OC)c1 8036832 XGLRPTIWQVGAEK-ZDUSSCGKSA-N 416.405 2.378 0 40 HEAB C[C@@H](NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)c1ccc2c(c1)OCCO2 8156080 QEALUKSQDVOABC-QKFKETGDSA-N 421.453 2.029 0 40 HEAB CCCC[C@]1(C)NC(=O)N([C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 8160764 AAOIQKFDXQVMNK-BTYIYWSLSA-N 402.495 2.351 0 40 HEAB CN1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccc(Cl)cc4)C[C@@H]32)C1=O 8695479 TXSPIEJPECODMB-GCJKJVERSA-N 424.888 2.286 0 40 HEAB O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)c1ccc2c(c1)OCO2 9391545 CIJSRBNXPXKNRU-UHFFFAOYSA-N 415.402 2.421 0 40 HEAB COc1ccc(-c2nnc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)o2)cc1OC 10252962 IFRHSHDKDSIADY-UHFFFAOYSA-N 417.443 2.339 0 40 HEAB COc1ccc(S(=O)(=O)NCCCn2nc(-c3ccccc3)ccc2=O)cc1F 11738480 CGYFJQMULQDJMV-UHFFFAOYSA-N 417.462 2.427 0 40 HEAB O=C(C1=Cc2ccccc2OC1)N1CCC2(CC1)Nc1ccccc1S(=O)(=O)N2 12142341 YGWMTNNMIUJZFX-UHFFFAOYSA-N 411.483 2.185 0 40 HEAB Cn1c(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)nc2ccccc21 12530990 YTHFYJXYMUHRKZ-SFHVURJKSA-N 416.478 2.182 0 40 HEAB O=C(CC1CCCC1)N1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 12920714 PTQYYUGEQDARCH-UHFFFAOYSA-N 419.547 2.227 0 40 HEAB NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2ccc(Br)s2)cc1 15613910 VUEVXRZYNFYNJO-XBXARRHUSA-N 401.307 2.488 0 40 HEAB Cc1ccc2c(c1)[C@H](NC(=O)[C@H](C)N1C(=O)NC(C)(C)C1=O)CC1(CCOCC1)O2 19219307 ITDYCMSTRZPSIB-GOEBONIOSA-N 415.490 2.203 0 40 HEAB O=C(c1cccc2c1C(=O)N(C[C@@H]1CCCO1)C2)N1CCN(Cc2ccccn2)CC1 19401800 GSEJOYNXSBHQTQ-FQEVSTJZSA-N 420.513 2.174 0 40 HEAB COc1cccc(CC(=O)N2CC[C@@H](c3nc(-c4cccnc4OC)cc(=O)[nH]3)C2)c1 19564067 ILLGMFAUCKZKFG-MRXNPFEDSA-N 420.469 2.408 0 40 HEAB CN1CCN(CC(=O)N2C[C@H](c3ccc(Cl)cc3)[C@@H](c3csnn3)C2)CC1 19589981 LKBFIEKZUWLBAC-SJORKVTESA-N 405.955 2.149 0 40 HEAB Cc1nc([C@H]2CCCCN2S(C)(=O)=O)nc2c1CC(=O)N2CCc1ccccc1 19740184 FXPYUODPXKEIPP-GOSISDBHSA-N 414.531 2.403 0 40 HEAB Cc1cnc(C(=O)N2CCCC[C@@H]2C2CCN(C(=O)c3ccc(=O)n(C)c3)CC2)cn1 19747034 VKAJXUMQIJBOHM-HXUWFJFHSA-N 423.517 2.031 0 40 HEAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(c3ccccn3)CC2)C1=O 23805111 ZMOURGFBACBDBM-HSZRJFAPSA-N 405.502 2.117 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)N2CCC(NS(=O)(=O)c3ccccc3)CC2)C1 25045501 IYRSTWUVAKCBCU-FGTMMUONSA-N 407.580 2.322 0 40 HEAB COc1cccc(C(=O)N2CCN(C(=O)c3ccc(N4CCCC4=O)cc3)CC2)c1 29110876 RLZFUJFYXYXJNV-UHFFFAOYSA-N 407.470 2.420 0 40 HEAB O=C1NC2(CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)N=C1c1ccc(F)cc1 35445288 HJFHVPAQVCYOIG-UHFFFAOYSA-N 423.416 2.204 0 40 HEAB Cc1cccc(C2=NC3(CCN(S(=O)(=O)c4ccccc4F)CC3)NC2=O)c1 35445313 ZIFRRIJSITYXEL-UHFFFAOYSA-N 401.463 2.234 0 40 HEAB COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1 35586495 HJPWDBYNFMCBIT-UHFFFAOYSA-N 413.455 2.327 0 40 HEAB COC(=O)c1ccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 38835164 GYYAYMGVVUWBCO-KRWDZBQOSA-N 404.444 2.029 0 40 HEAB Cc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCCC3)[nH]c(=O)c21 40390681 PFBWHLVZVSIGRM-LBPRGKRZSA-N 401.854 2.396 0 40 HEAB CCCNC(=O)[C@H]1CCCN([C@@H](C)C(=O)N(C)CC(=O)Nc2ccccc2CC)C1 50997173 XCVJZHWMPQMWIY-HKUYNNGSSA-N 416.566 2.273 0 40 HEAB Cc1ccc(Oc2ccc(C(=O)NCCNc3ccc(-n4cccn4)nn3)cc2)nn1 56906613 RZFJJHCGKKHJMW-UHFFFAOYSA-N 416.445 2.395 0 40 HEAB CN1CCCN(c2ccc(CNC(=O)c3cnn(Cc4ccccc4)c3)cn2)CC1 58184282 PUEOZJNEAOJDRK-UHFFFAOYSA-N 404.518 2.398 0 40 HEAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NCc1nc(C2CC2)no1 69950943 DHFXOVSMLALMJB-JOCHJYFZSA-N 423.473 2.342 0 40 HEAB CCn1c(C2CCN(C(=O)Cc3ccccc3Cl)CC2)nn(CCOC)c1=O 77147454 WRWULHLAVZKBMS-UHFFFAOYSA-N 406.914 2.313 0 40 HEAB COc1ccc(CNC(=O)N2CCC(c3nn(C)c(=O)n3C3CC3)CC2)cc1OC 77148916 XPUKVUBJUBGLOE-UHFFFAOYSA-N 415.494 2.023 0 40 HEAB Cn1nc(-c2ccccc2)nc1CCNC(=O)COc1cccc(N2CCCC2=O)c1 95453068 QOXKRZRPOYAXEY-UHFFFAOYSA-N 419.485 2.347 0 40 HEAB CCN1C[C@]2(CC1=O)CN(C(=O)c1ccc(Cl)cc1)CCN(C(=O)N(C)C)C2 96036250 PRSBZEHDQCTGND-HXUWFJFHSA-N 406.914 2.018 0 40 HEAB CCS(=O)(=O)N1CCC2(CC1)C[C@@H](CC(=O)N1CCN(C)CC1)c1ccccc12 96242258 IJSUVVSGLOXYJD-GOSISDBHSA-N 419.591 2.021 0 40 HEAB CC[C@H](CO)NC(=O)c1ncn2c(C3CCN(C(=O)C4CCCC4)CC3)ccnc12 96267242 BAPIZPHOMZLGEX-QGZVFWFLSA-N 413.522 2.126 0 40 HEAB COc1ccccc1NC(=O)/C=c1/s/c(=C\c2c(F)cccc2Cl)c(=O)n1C 96765603 CRSWZFGCKDCNFC-ALAONZSNSA-N 418.877 2.496 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 100207790 BOESPHYEONFFIN-CROMWVBPSA-N 421.428 2.266 0 40 HEAB Cc1ccccc1-c1noc(CN(C)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)n1 223612764 VRZZZRHAXGGTEF-UHFFFAOYSA-N 421.500 2.269 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)NCc2nc(-c3cccc(Cl)c3)no2)c1 225417342 QUXSSWWOXVKWSS-UHFFFAOYSA-N 406.851 2.228 0 40 HEAB CCCC[C@]1(C(=O)OCC)N[C@H](c2ccccc2OC)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21 229931359 QNVKQTDEHSVIKW-IDVKNYFZSA-N 402.491 2.453 0 40 HEAB CN(C)c1ncc(-c2ccc(CO)cc2)c([C@H]2CCCN(C(=O)Cn3cccn3)C2)n1 257335100 YIRHEUNJPURZAZ-IBGZPJMESA-N 420.517 2.305 0 40 HEAB O=S1(=O)CC[C@@H](N(Cc2ccco2)S(=O)(=O)c2cccc3cccnc23)C1 575426069 LUAMEGFCQZKIRI-OAHLLOKOSA-N 406.485 2.206 0 40 HEAB CCCCN1C[C@H]2C(=O)NC3(CCN(C(=O)c4cc(OC)cc(OC)c4)CC3)[C@H]2C1 585106265 JDNSMFOXJKLYGJ-UXHICEINSA-N 415.534 2.157 0 40 HEAB Cc1cc(O)cc(=O)n1CCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 604418682 GUXPAVACISCYQH-UHFFFAOYSA-N 410.396 2.015 0 40 HEAB Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)C2CCN(c3ccc4nnnn4n3)CC2)C1 606217805 YYCNULRSAZNHDC-FUHWJXTLSA-N 405.506 2.449 0 40 HEAB COc1ccccc1Nc1nc(O)c2c(n1)N[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]21 618256274 HATKPKANAKVSJG-ZBFHGGJFSA-N 403.398 2.386 0 40 HEAB COc1cccc(CN2CCCN(C(C)=O)c3ccccc3CN(C(=O)CN)CC2)c1 643557272 UTAWCQRGONSNAD-UHFFFAOYSA-N 424.545 2.241 0 40 HEAB CSc1ncc(Br)c(N2CCO[C@H](C(=O)N3CCCCC3)C2)n1 1889120665 YYMFKIYSJSAUOW-LBPRGKRZSA-N 401.330 2.179 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)CC2)cc1 2643478 OOHQEAGXXXRPAB-WEVVVXLNSA-N 414.483 2.270 0 40 HEAB CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(C)o4)sc3nc2=O)cc1 2704300 AUWSDFYACXKOHW-PDGQHHTCSA-N 409.467 2.340 0 40 HEAB COc1ccc(CNC(=O)[C@@H](C)OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1 3302189 BGCMPKMUMAIWNZ-CQSZACIVSA-N 421.453 2.213 0 40 HEAB O=C(CSc1nnnn1-c1ccc(O)cc1)Nc1ccc2c(c1)OC(F)(F)O2 3410976 NRRGSNLHGUFXPS-UHFFFAOYSA-N 407.358 2.420 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c1C 3433961 JUXMJQMGAJKUMH-UHFFFAOYSA-N 403.460 2.279 0 40 HEAB COCCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@H]1c1ccc(OC(C)=O)cc1 3636606 PHBSKTVGFAQRMI-SJCJKPOMSA-N 418.471 2.450 0 40 HEAB CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2ccccc2Oc2ccccc2)C1=O 6542206 IGISFRQVZKPXLG-UHFFFAOYSA-N 411.414 2.291 0 40 HEAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(-c3nnco3)cc2)C1=O 8131341 LXSKSLBVWUNQBP-NRFANRHFSA-N 405.414 2.325 0 40 HEAB CC(C)(C)c1ccc(C(=O)NCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 8181000 VBHBLOGIDWZWBF-UHFFFAOYSA-N 403.504 2.390 0 40 HEAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cccc(S(=O)(=O)NCc2ccco2)c1 8746228 ILFSFKXPUKEMSW-UHFFFAOYSA-N 412.427 2.180 0 40 HEAB COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C[C@]34C=C[C@H]2O4)cc1 8764376 SHDJQRGISIAXET-RKCFAAOBSA-N 420.421 2.349 0 40 HEAB O=C(O)C1CCN(C(=O)[C@@H](Cc2ccccc2)n2c(O)nc3ccccc3c2=O)CC1 9044921 ZVAFDHZEDQCTPG-LJQANCHMSA-N 421.453 2.209 0 40 HEAB biogenic CNS(=O)(=O)Cc1ccccc1CNC(=O)c1cnc2onc(C(C)C)c2c1 9731988 LXZPERLCEYYPRD-UHFFFAOYSA-N 402.476 2.325 0 40 HEAB CCC1(CC)NC(=O)N(CC(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2Cl)C1=O 10166587 WQTDXBIPKOFHPK-SNVBAGLBSA-N 413.833 2.460 0 40 HEAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H](c2ccccc2F)n2nnnc2N1 10232235 ZASSPMAMAVODDG-INIZCTEOSA-N 424.348 2.045 0 40 HEAB O=C(NCCC(=O)N1CCN(c2nccs2)CC1)NC12CC3CC(CC(C3)C1)C2 10674089 BDIGUURLTFCWMY-UHFFFAOYSA-N 417.579 2.450 0 40 HEAB COc1cccc(C(=O)Nc2nnc(CS(=O)(=O)c3ccccc3)o2)c1OC 10691370 UOCXJEIOSYRBBM-UHFFFAOYSA-N 403.416 2.313 0 40 HEAB CCOc1ccc(CCC2CCN(C(=O)Cn3cnc4c(cnn4C)c3=O)CC2)cc1 11984605 DPXJGVLNHSNORW-UHFFFAOYSA-N 423.517 2.400 0 40 HEAB CCCCn1nc(CC(=O)N2CCn3c(nnc3C3CC3)C2)c2ccccc2c1=O 12158604 JUEUPPBAOUJNOE-UHFFFAOYSA-N 406.490 2.250 0 40 HEAB C[C@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccccn5)CC4)[C@H]3[C@H](O)[C@@]21C 12661750 TYXOONJQIUQGFQ-KJAAZQAASA-N 411.546 2.489 0 40 HEAB biogenic O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NCc1ccc(OC(F)(F)F)cc1 12774718 UUFAVGSMZCGJIR-UHFFFAOYSA-N 407.348 2.295 0 40 HEAB Cc1ccc(NC(=O)[C@@H]2CC(=O)N=C(N3CCN(Cc4ccccc4)CC3)N2)c(C)c1 14606991 SJAAHZVELDPEST-NRFANRHFSA-N 419.529 2.304 0 40 HEAB C[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)Nc3ccccc3C(N)=O)c(Cl)c2)C1=O 15858447 JSTOOKVTGKJGHP-SNVBAGLBSA-N 421.862 2.004 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1 16968960 GEJVQTSQDFMZRK-UHFFFAOYSA-N 402.516 2.415 0 40 HEAB CCn1c(CCC(=O)Nc2ccncc2)nc2cc(S(=O)(=O)N(C)C)ccc21 17583983 MHPZXGJEVHHKRT-UHFFFAOYSA-N 401.492 2.273 0 40 HEAB Cc1ccnn1CCC(=O)N1CCC[C@@H](c2ncc(Cl)cc2S(C)(=O)=O)C1 19238434 OQYKRESARWDKSQ-CQSZACIVSA-N 410.927 2.440 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1NC(C)=O 19680202 UKYSJCBLXIYEFJ-UHFFFAOYSA-N 419.503 2.173 0 40 HEAB CC(C)(CNC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1)c1ccccc1F 19718676 YZPDIKSXVPZIKH-GOSISDBHSA-N 406.479 2.447 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cccc(C)c3)CC2)cc1 21841006 OXMHROOBBUZAKJ-SFHVURJKSA-N 401.532 2.319 0 40 HEAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)N1CCN(Cc2cccs2)CC1 22434709 HDFQNFNHIOUZSV-UHFFFAOYSA-N 422.576 2.026 0 40 HEAB CCn1c(C)cc(O)c([C@@H](c2ccccc2Cl)N2CCN(CCO)CC2)c1=O 22696974 RWTHUBBZVZBEJB-HXUWFJFHSA-N 405.926 2.235 0 40 HEAB Cc1cc(NC(=O)CN2CCN(C[C@H](O)COc3ccc4ccccc4c3)CC2)no1 22843027 LTWZRBGKBHGOIS-FQEVSTJZSA-N 424.501 2.132 0 40 HEAB O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)N1CCN(Cc2cccc(Cl)c2)CC1 23639558 PYBFZZGJDRUBDM-HDICACEKSA-N 403.910 2.159 0 40 HEAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(C(=O)C3CC3)CC2)nc1 23844617 WVLMQEUCCFHMLG-UHFFFAOYSA-N 414.531 2.355 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)CS/C(=C\c2ccc(F)cc2)C(=O)O)cc1 27642482 SIEPQESLQIVMCB-DHDCSXOGSA-N 410.448 2.271 0 40 HEAB CCOC(=O)C1CCN(C(=O)CCc2nc(-c3ccc(OC)c(OC)c3)no2)CC1 28201400 OKBFTLPWRLJMLK-UHFFFAOYSA-N 417.462 2.488 0 40 HEAB CCc1ccc(NC(=O)[C@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(OC)cc2)cc1 33660085 SVGZEIZIXHQXHY-QFBILLFUSA-N 404.488 2.020 0 40 HEAB Cc1c(C(=O)NC2(C(N)=O)CCCCC2)sc2nc3n(c(=O)c12)CCCCC3 40117561 PDCNTROCVJOQOU-UHFFFAOYSA-N 402.520 2.411 0 40 HEAB COc1ccccc1CN1CC(=O)N(c2ccc(Cl)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21 55408537 URCKXXVDFOXJSI-ZWKOTPCHSA-N 420.918 2.363 0 40 HEAB COC(=O)[C@@H]1CC(=O)N(c2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)C1 57354558 HOFZKCPJGRDWCR-LJQANCHMSA-N 421.497 2.483 0 40 HEAB Cn1c(=O)c2ccccc2n2c(CN3CCC[C@@H](c4nnc5ccccn45)C3)nnc12 78825213 ROQMMRFXLIOBCN-OAHLLOKOSA-N 414.473 2.004 0 40 HEAB CC(=O)c1cc(F)c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(F)c1 89291833 HJPPDARSTXPKAX-UHFFFAOYSA-N 424.425 2.441 0 40 HEAB CCOc1ccc(-c2nn3c(nc2=O)-c2ccccc2N2C(=O)CC[C@]23C(=O)O)cc1 95469524 FDTSHNLVFJOBDQ-QFIPXVFZSA-N 418.409 2.249 0 40 HEAB Cn1c(=O)sc2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21 96321909 BSFNWYZIBDCUGQ-UHFFFAOYSA-N 407.492 2.250 0 40 HEAB Cc1cccc(C(=O)N2CCC3(CC2)CN(Cc2cccnc2)C[C@@]32CCNC2=O)n1 97952847 QUYLLTQSOZFOOU-XMMPIXPASA-N 419.529 2.030 0 40 HEAB CCOc1ccccc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 101167485 XCDJPWVSBGACQK-ROUUACIJSA-N 411.393 2.156 0 40 HEAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)O)cc1 102403556 QKUZXNAWEBVQLA-IXJQEDDXSA-N 422.503 2.066 0 40 HEAB CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2C(=O)c2ccccc2)C1 219266580 OVKYLZLJDKYSSB-KRWDZBQOSA-N 415.515 2.375 0 40 HEAB CN(CCCC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1 219713404 YTHITVBWEVOLCT-UHFFFAOYSA-N 415.559 2.432 0 40 HEAB COc1ccc(N([C@@H](C)C(=O)NCc2cccc(C)c2)S(C)(=O)=O)cc1OC 220239582 MZIVRZRMIYNGFN-HNNXBMFYSA-N 406.504 2.483 0 40 HEAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCOCc1ccccc1 225145170 RUQVWQSLISWHBD-INIZCTEOSA-N 406.504 2.183 0 40 HEAB COc1cc(=O)n(-c2ccccc2)cc1C(=O)N1CC[C@@H](n2cc(C3CC3)nn2)C1 245053465 OVSKNMUQLJKNCQ-QGZVFWFLSA-N 405.458 2.402 0 40 HEAB CNc1nc([C@H]2CCN(C(=O)CCc3ccc(OC)cc3)C2)nc2c1CN(C)CC2 257325883 WUVZBTKQCOLGNH-KRWDZBQOSA-N 409.534 2.464 0 40 HEAB COc1c(F)cc(F)cc1CN1CCO[C@@]2(CCCC[C@H]2NCC(=O)N(C)C)C1 306144559 ZIRRCGMGGFPHTE-NQIIRXRSSA-N 411.493 2.165 0 40 HEAB COC[C@@H](C)NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(C)cc1 408624320 SHSOSVWTVFIEQM-MRXNPFEDSA-N 408.495 2.476 0 40 HEAB CCC[C@H]1N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2C(C)=C1C(=O)OCC 408729668 CXQNDKZAEFRQSE-WISAJEAXSA-N 400.500 2.343 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2)cc1 409412104 RGQWVQYIKRUKIV-UHFFFAOYSA-N 401.488 2.133 0 40 HEAB C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(c1ccccc1)S(C)(=O)=O 409412400 WBSBWAYPBWHRFF-GOSISDBHSA-N 401.532 2.186 0 40 HEAB CC(C)CCN1C[C@H]2C(=O)NC3(CCN(C(=O)c4cc(C5CC5)on4)CC3)[C@H]2C1 585106003 CIAPRVXUHCESTN-SJORKVTESA-N 400.523 2.251 0 40 HEAB COc1ccc(-c2ncnc(N3CC(N(C)Cc4ccn(C)c(=O)c4)C3)c2F)cc1 1775974012 AJDBRRAIWPRBEF-UHFFFAOYSA-N 409.465 2.311 0 40 HEAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C1=O 3610675 RRTPVZOWFQQIPW-QHCPKHFHSA-N 416.437 2.344 0 40 HEAB CCN(C(=O)COC(=O)c1ccccc1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 4846856 SVHNXPOGZVQDMQ-IBGZPJMESA-N 415.511 2.470 0 40 HEAB CCN(CC)CCn1c2c(c(SCC(=O)NCc3ccccc3)nc1=O)CCC2 5254221 ZSTSBESHUAJUGN-UHFFFAOYSA-N 414.575 2.482 0 40 HEAB Cc1noc(C)c1COC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 6588600 GFJDDDYJBJIILG-STQMWFEESA-N 408.476 2.446 0 40 HEAB COc1ccc(C(=O)NCCCn2ccnc2)cc1S(=O)(=O)N1CCCC[C@@H]1C 8012659 XKEIKFVHIMTEJG-INIZCTEOSA-N 420.535 2.275 0 40 HEAB COC(=O)c1ccc([C@@H]2c3c(-c4ccc(C)cc4O)n[nH]c3C(=O)N2CCO)cc1 8845677 XZURMQURUYJYJW-HXUWFJFHSA-N 407.426 2.415 0 40 HEAB COc1ccc(NC(=O)[C@@H](NC(C)=O)C(=O)OCC(=O)c2ccc(Cl)cc2)cc1 8888491 FKVJPMJOAYXYEQ-GOSISDBHSA-N 418.833 2.218 0 40 HEAB CN(C)CCCn1cc2c(c1-c1ccc(Br)cc1)c(=O)n(C)c(=O)n2C 9348874 NNQAPELJGDJYTA-UHFFFAOYSA-N 419.323 2.420 0 40 HEAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCn3cccn3)CC2)cc1 9387733 MCIGDECMLORPHQ-QGZVFWFLSA-N 404.536 2.320 0 40 HEAB O=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)NCc1ccc2c(c1)OCO2 9762021 IESHHZHQTZHWGD-UHFFFAOYSA-N 423.447 2.074 0 40 HEAB Cc1cc(C)c(NC(=O)CSc2ncc(CO)n2CC(=O)NC2CC2)c(C)c1 9827473 IGUJOSJERJGOLZ-UHFFFAOYSA-N 402.520 2.310 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cccc(NS(C)(=O)=O)c2C)c1 10314599 NBXYQSRPMFSMKB-UHFFFAOYSA-N 420.443 2.192 0 40 HEAB COc1ccc(CNC(=O)Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)cc1 11666388 NAJZAZAXNZGYJR-UHFFFAOYSA-N 407.405 2.022 0 40 HEAB COC[C@H](C)N1C[C@@H](C(=O)N2CCC(c3nc4ccccc4cc3N)CC2)CC1=O 12087853 JUTZSWKHMBLUDL-YJBOKZPZSA-N 410.518 2.406 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(NNS(=O)(=O)c2ccc(C)cc2C)nc1 12557812 IPJOARZCVINHNQ-UHFFFAOYSA-N 412.537 2.034 0 40 HEAB CS(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2ccccc2Br)c1 12765083 AZCRECITUFYNAJ-UHFFFAOYSA-N 411.277 2.221 0 40 HEAB CCN(C(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 12795770 IKILNIVLYSZNJD-UHFFFAOYSA-N 418.515 2.312 0 40 HEAB NC(=O)NCC(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 13101040 NPGXQEQPNPQNAZ-UHFFFAOYSA-N 417.274 2.401 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c(C)c1 13675774 UVJAGKUQVGKKBF-UHFFFAOYSA-N 419.503 2.423 0 40 HEAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1ncn[nH]1 13684537 QBJLEMKEFPWEHE-UHFFFAOYSA-N 407.496 2.170 0 40 HEAB O=C(CSc1nnc(-c2cccs2)o1)NN1C(=O)NC2(CCCCC2)C1=O 14114889 LOJABCRXPMRRMA-UHFFFAOYSA-N 407.477 2.176 0 40 HEAB Cc1cc(-c2cnc(N3CCOCC3)nc2C2CCN(Cc3cnn(C)c3)CC2)on1 19123284 CWCXCERCIZRYNJ-UHFFFAOYSA-N 423.521 2.390 0 40 HEAB Cc1c(S(=O)(=O)N2CCC(c3nnc4n3CCCCC4)CC2)cnn1C(F)F 19553050 DETBDHJPMOTRFV-UHFFFAOYSA-N 414.482 2.473 0 40 HEAB O=C(c1ccccc1)N1CCC2(CC1)NC(=O)N(C1CCN(CC3CC3)CC1)C2=O 19699406 XOXPMKSBSLPICS-UHFFFAOYSA-N 410.518 2.088 0 40 HEAB COc1ccccc1OCC(=O)N(C)Cc1cc(N(C)C)nc([C@H]2CCCNC2)n1 19709667 XUNZSKCDSXNCGR-INIZCTEOSA-N 413.522 2.056 0 40 HEAB CN1CCC(NS(=O)(=O)c2ccc3c(c2)[C@@H](NC(=O)C2CCCC2)CC3)CC1 19749553 MLWSWPAOPGJSHT-FQEVSTJZSA-N 405.564 2.353 0 40 HEAB CN(C)c1ncccc1CN1CC[C@@H](c2cc(C(=O)NCCO)c3ccccc3n2)C1 19761758 GCDGBTZAGLUWSL-QGZVFWFLSA-N 419.529 2.407 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(F)ccc2F)cc1OC 20016119 CDNPJWULNWCZQN-JTQLQIEISA-N 400.403 2.288 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(F)ccc2F)cc1OC 20016122 CDNPJWULNWCZQN-SNVBAGLBSA-N 400.403 2.288 0 40 HEAB COc1cccc(N(CC(=O)N[C@@H](C)COc2ccccc2C)S(C)(=O)=O)c1 22332291 PQPNSPYKKQKHRH-INIZCTEOSA-N 406.504 2.353 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN([C@@H](C)C(=O)Nc3cccc(F)c3)CC2)C1 22935550 VAKVZHHLRGGHAF-KSZLIROESA-N 404.530 2.275 0 40 HEAB Cc1csc(=O)n1CCN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 25562629 KQWVDQUFVKHRNG-UHFFFAOYSA-N 421.588 2.104 0 40 HEAB COc1cccc([C@@H](NC(=O)CN2C(=O)CCOc3ccccc32)c2nccn2C)c1 29095171 PNGNUHPQNVFXLZ-JOCHJYFZSA-N 420.469 2.450 0 40 HEAB COC(=O)[C@@H](C)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Br)cc1 36576074 CSFUYVCAZQIMHW-MEBBXXQBSA-N 407.268 2.391 0 40 HEAB CCN(Cc1ccccc1)C(=O)Cn1cnc2c(nnn2-c2ccc(OC)cc2)c1=O 40478238 DBPKTBOXODPNMT-UHFFFAOYSA-N 418.457 2.035 0 40 HEAB COc1ccc(NC(=O)Cn2nc3ccc(-c4ccccc4)nn3c2=O)cc1OC 49009281 IIRFNPVOUFLPOZ-UHFFFAOYSA-N 405.414 2.214 0 40 HEAB COCCCNC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21 57491727 UFXJKINSKFZHFM-UHFFFAOYSA-N 407.879 2.020 0 40 HEAB COc1ccc(CNC(=O)CSc2nnc3c(=O)n(-c4ccccc4)ccn23)cc1 64593471 BACSABLAAGDSQQ-UHFFFAOYSA-N 421.482 2.297 0 40 HEAB O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)N1C[C@H](O)[C@@H](N2CCCC2)C1 72306039 PZYLWCRGURBKTI-OALUTQOASA-N 407.536 2.076 0 40 HEAB C[C@@H](C(=O)Nc1nncs1)N1CC[C@@]2(CCC1=O)CC(=O)c1ccccc1O2 72327631 DZZVLTPIFNUYDV-BUXKBTBVSA-N 400.460 2.282 0 40 HEAB CCN1C[C@@H](C(=O)N2CCC[C@@H](c3cc(NC)nc(-c4ccncc4)n3)C2)CC1=O 72391326 ZWCZBJRAYXWVLD-SJORKVTESA-N 408.506 2.155 0 40 HEAB COc1ncc([C@]2(O)CC[C@H]3CN(Cc4ccc(OC)c(OC)c4)C[C@H]32)c(OC)n1 72392581 OECYYQTWTROTOS-LBUQITIBSA-N 415.490 2.241 0 40 HEAB Cn1nc(C(=O)N2CCC[C@@H]([C@@H]3CC(=O)c4cc(Cl)ccc4O3)C2)ccc1=O 72396512 PVYYLIRTHIMCGG-XIKOKIGWSA-N 401.850 2.320 0 40 HEAB COC(=O)c1nc(NC(=O)[C@@H]2CC(=O)N(c3n[nH]c4cccc(F)c34)C2)sc1C 95475625 YYUHNIYDKVXOMW-SECBINFHSA-N 417.422 2.245 0 40 HEAB COC(=O)C[C@H](c1ccc(O)c(OC)c1)c1c(O)nc2ccc(Cl)cn2c1=O 96115928 FSSOUCRKPHWKKV-GFCCVEGCSA-N 404.806 2.463 0 40 HEAB biogenic CC1=NN(c2ccc(C)cc2)C(=O)[C@]12Cc1ccccc1N1CCN(CCO)C[C@H]12 103899808 BKTKCSYTIZBPQN-LADGPHEKSA-N 404.514 2.443 0 40 HEAB C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 118915992 COCMFMBNEAMQMA-FBEASIJGSA-N 424.578 2.420 0 40 HEAB CS(=O)(=O)N(CC(=O)Nc1cccc(N2CCCC2=O)c1)Cc1ccccc1 224522074 YAKDKSDEDCHJBW-UHFFFAOYSA-N 401.488 2.214 0 40 HEAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCN(C)c1ccccc1 260741162 HPUPVFXUGFNCPT-KRWDZBQOSA-N 419.547 2.492 0 40 HEAB O=S1(=O)c2cc(-c3cccnc3)ccc2-n2nncc2CN1Cc1cccnc1 306142120 WQEXQTUKQUXPBH-UHFFFAOYSA-N 404.455 2.429 0 40 HEAB CCN1C(=O)/C(=C/c2cc(I)c(O)c(OC)c2)NC1=S 409006432 JMCBHXROXLTLDT-UITAMQMPSA-N 404.229 2.083 0 40 HEAB COCCc1nc(CN2CCOC[C@@H]2c2c(C)nn(CC(F)(F)F)c2C)no1 565509101 PNBYTYJCIWBBEB-CYBMUJFWSA-N 403.405 2.208 0 40 HEAB CC[C@H](C)[C@H](NC(=O)C[C@@H](c1ccc(OC)cc1)c1oc(C)cc(=O)c1O)C(N)=O 1547138649 OWUIVZRQMPVVRH-UVIMBBFXSA-N 416.474 2.201 0 40 HEAB biogenic COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)c(=O)n2N)cc1 1432473 GOZJGWZSVVRHBC-UHFFFAOYSA-N 417.878 2.412 0 40 HEAB CCOC(=O)c1sc(NN=c2c(=O)c3ccccc3c2=O)c(C(=O)OCC)c1C 1749551 RJWHZLNEUGATBY-UHFFFAOYSA-N 414.439 2.087 0 40 HEAB COc1ccc(CCNC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1OC 3049283 DIAGJKOQJMVCGU-UHFFFAOYSA-N 404.850 2.442 0 40 HEAB O=C(CSc1nc2ccccc2o1)N1CCN(S(=O)(=O)c2ccccc2)CC1 3342940 MSCPEGZWPYKLIS-UHFFFAOYSA-N 417.512 2.453 0 40 HEAB O=C(Cc1n[nH]c(=O)c2ccccc12)OCCCCN1C(=O)c2ccccc2C1=O 3433001 VRAPJUICRSMSCY-UHFFFAOYSA-N 405.410 2.085 0 40 HEAB CCOCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Cl)cc2)n(C)c1=O 4249284 RCDFDBFTKJDVGT-ZDUSSCGKSA-N 417.897 2.374 0 40 HEAB O=C1CCc2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc3c2N1CC3 5153501 VYHYBCYLJVDXRG-UHFFFAOYSA-N 415.490 2.172 0 40 HEAB COc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@H]23)cc1 5412023 OCJWBWXUBZLZOF-RAUXBKROSA-N 422.441 2.122 0 40 HEAB biogenic,in-vitro CCOC(=O)[C@H]1[C@@H](c2ccc(OCC)c(OC)c2)NC(=S)N[C@@]1(O)C(F)(F)F 6148026 RANYCJPDYHBYIW-IOASZLSFSA-N 422.425 2.043 0 40 HEAB O=C1NC2(CCCC2)C(=O)N1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 6849238 SVKMMGZNULTDAO-MRXNPFEDSA-N 413.474 2.376 0 40 HEAB CCN(CC(=O)NCCNC(=O)CN(CC)Cc1cccs1)Cc1cccs1 6879616 ZGWQTBWIRDDRPN-UHFFFAOYSA-N 422.620 2.386 0 40 HEAB C[C@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C)C(=O)NC1CCCCCC1 7271341 GGGLLCRAYZEHOK-KBPBESRZSA-N 414.597 2.112 0 40 HEAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N2CCOCC2)c1 7990785 VIIIVUMLVQDOFI-UHFFFAOYSA-N 404.488 2.301 0 40 HEAB CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(c3ccccc3OC)CC2)n1 8204769 IZNHCLJAGCEUAU-UHFFFAOYSA-N 402.520 2.172 0 40 HEAB CCOc1ccc(N2CCn3c2nnc(C(=O)NCc2cccc(OC)c2)c3=O)cc1 12234177 QRDNYANNJGOZDJ-UHFFFAOYSA-N 421.457 2.127 0 40 HEAB CN(C)S(=O)(=O)c1cccc(C(=O)N[C@H](c2cccc(F)c2)c2nccn2C)c1 12506754 UGGZRJOJBPRWBB-GOSISDBHSA-N 416.478 2.329 0 40 HEAB Cc1cc(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccccc3)CC2)c(C)s1 12911911 IECWSQPCDNCFCL-UHFFFAOYSA-N 421.588 2.330 0 40 HEAB COc1ccc(CC(=O)Nc2nc3n(n2)[C@H](c2ccccc2)CC(=O)N3)cc1OC 13127231 BKIVMJAEQWGFCF-HNNXBMFYSA-N 407.430 2.408 0 40 HEAB C[C@@H]1Cc2ccccc2N1C(=O)CNC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13235776 YAXPWEZKMKXWAW-AUUYWEPGSA-N 420.469 2.441 0 40 HEAB COC(=O)c1ccc2c(=O)n(CC(=O)NCc3ccc(OC)cc3)c(=S)[nH]c2c1 16953763 QKRUTTTZRBLLNO-UHFFFAOYSA-N 413.455 2.171 0 40 HEAB CCC(CC)C(=O)N1CCC(N2C(=O)NC3(CCN(CC(C)C)CC3)C2=O)CC1 19701363 MCNLEYHRIMWYDI-UHFFFAOYSA-N 406.571 2.456 0 40 HEAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 20245673 KAMBTZVRTGKSCB-UHFFFAOYSA-N 420.510 2.031 0 40 HEAB CN(CCCNC(=O)c1nc2ccccc2c(=O)[nH]1)CCCN(C)Cc1ccccc1 20760761 ZPFGJOKOZSQUIZ-UHFFFAOYSA-N 421.545 2.497 0 40 HEAB biogenic Cc1cc(C)cc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)NC(C)C)cc2)c1 22229466 DRPLNSTZZSOBLX-UHFFFAOYSA-N 417.531 2.288 0 40 HEAB CCOc1cccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(C)(=O)=O)c1 22384045 SVZOQDDEZRZTKB-UHFFFAOYSA-N 417.531 2.200 0 40 HEAB COc1ccc(OC)c(COC[C@@H](O)CN2CCN(Cc3ccccc3)CC2)c1 22918064 CVFZWMCEVLGKNQ-NRFANRHFSA-N 400.519 2.399 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)C2(c3ccc(F)cc3)CC2)CC1 23020256 DKKIWTDQXUTDMR-UHFFFAOYSA-N 421.494 2.385 0 40 HEAB Cc1noc(C)c1COC(=O)[C@H](CC(C)C)NC1=NS(=O)(=O)c2ccccc21 23882821 VBEVCROSVBLVNB-INIZCTEOSA-N 405.476 2.488 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CN(C)[C@H](C)C(=O)NC(=O)NC1CCCC1 26475332 ICFOPGPBYLGGJZ-GFCCVEGCSA-N 410.902 2.376 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)NC[C@H](C)N1CCN(c2ccccc2)CC1 32440741 CCIWXYDFZNZXTI-HNNXBMFYSA-N 423.560 2.024 0 40 HEAB CCCc1nnc(S)n1CC(=O)NCCNC(=O)c1ccc(Cl)c(Cl)c1 32914585 OJNURTJUCHLOQV-UHFFFAOYSA-N 416.334 2.372 0 40 HEAB COc1cccc(N2C(=O)[C@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c1 33821726 GMNXXRIOIFEQEK-KEXUJGGDSA-N 403.438 2.126 0 40 HEAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC#N)c(OC)c3)C2=O)o1 34721394 JQVLEAHRZSLGBX-ZROIWOOFSA-N 411.370 2.070 0 40 HEAB O=C([C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCCC1 35388290 VILJPQJSUCKFMQ-OAQYLSRUSA-N 413.543 2.357 0 40 HEAB O=C(NCCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cnn(-c2ccccc2)n1 38488118 KPFQVCHEXQOKFB-UHFFFAOYSA-N 418.432 2.450 0 40 HEAB CCOC(=O)c1c(C)n[nH]c1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 48991424 ULYHCIFZPVDRLR-UHFFFAOYSA-N 412.899 2.059 0 40 HEAB CCCCNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945438 MOZPIAULQUTIQK-IBGZPJMESA-N 416.497 2.315 0 40 HEAB COc1cccc(CCNC(=O)[C@@H]2CCCN(c3ccc(-n4cccn4)nn3)C2)c1 62022806 WCOATWCWNGUZRB-GOSISDBHSA-N 406.490 2.246 0 40 HEAB COc1ccc(C2(CNC(=O)c3ccc(C)c(-n4cnnn4)c3)CCOCC2)cc1 72404215 TYCQYVCZEOSBCY-UHFFFAOYSA-N 407.474 2.458 0 40 HEAB COCc1nnc(NC(=O)Cn2cc(OCc3ccccc3)c(=O)cc2C)s1 72405620 QWPGHCCDMTYRHX-UHFFFAOYSA-N 400.460 2.372 0 40 HEAB COc1ccc(NC(=O)c2ccc(CN3CCC(S(N)(=O)=O)CC3)cc2)cc1 89444348 MYVRGFNPCSVVQN-UHFFFAOYSA-N 403.504 2.200 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)N2CC(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 96381097 ZHXWXULTJQOYBN-UHFFFAOYSA-N 413.904 2.389 0 40 HEAB COC(=O)C12C[C@H]3C[C@@H](CC(NC(=O)CCn4cnc5ccccc5c4=O)(C3)C1)C2 101415489 YRSMJCBLCXGSTH-SNTCSEMISA-N 409.486 2.415 0 40 HEAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(=O)O)C2=O)CC1 107615419 KLKMSZJKPHWBIS-MHWRWJLKSA-N 418.471 2.445 0 40 HEAB COc1ccc([C@@H](CC(=O)Nc2cc(OC)ccc2OC)NS(C)(=O)=O)cc1 225956301 AAUMSESQBGRVPQ-MRXNPFEDSA-N 408.476 2.332 0 40 HEAB COC(=O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2)C1 226318468 WABJYAPRAQJBFH-ZDUSSCGKSA-N 404.444 2.022 0 40 HEAB Cc1cccc(C2(C(=O)N3CCC[C@](C(N)=O)(c4ccccn4)C3)CCOCC2)c1 257221886 DQYIGLXMRYGCOO-XMMPIXPASA-N 407.514 2.484 0 40 HEAB CC(C)n1cnc([C@@H]2CN(C(=O)c3ccn(C)n3)C[C@@]23CCN(CC2CC2)C3=O)c1 306129766 IMIHTIUUEJYIJU-JTSKRJEESA-N 410.522 2.066 0 40 HEAB CCCNC(=O)c1nnc2n1CC1(CC2)CCN(Cc2ccc3c(c2)OCO3)CC1 306133779 MVYOSLWDCPLGAA-UHFFFAOYSA-N 411.506 2.375 0 40 HEAB COCCn1cc2c(n1)[C@H](NC(=O)c1ccc(=O)n(-c3ccc(F)cc3)n1)CCC2 506106039 KEIXREREJSBOIW-QGZVFWFLSA-N 411.437 2.022 0 40 HEAB COc1cc(OC)cc(C(=O)N2CCC3(CC2)CO[C@H](CN2CCC(O)CC2)C3)c1 585104244 OQRHTKIJRVEBMO-NRFANRHFSA-N 418.534 2.172 0 40 HEAB CN(C)CCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(F)c3)C2)cc1 585283012 OOAZYDOLTSVVLF-GOTSBHOMSA-N 418.509 2.143 0 40 HEAB COc1ccc(CN2CC[C@H]3[C@H](CC(=O)NCCc4cn(C)cn4)OC[C@H]3C2)cc1 1565551799 SGNRDJUBOROCQL-QIJUGHKUSA-N 412.534 2.015 0 40 HEAB Cc1cc(C(=O)N2CCOc3ccccc3CCCOC[C@@H](O)[C@@H](O)CC2)c(C)o1 1615159290 VJAVYCGYSMQQIZ-LEWJYISDSA-N 417.502 2.492 0 40 HEAB CC(C)c1nc(S(=O)(=O)N2C[C@H]3CCC[C@@]3(COc3ncc(F)cn3)C2)cn1C 1888879190 IZJAPFRAVNRPFR-KUHUBIRLSA-N 423.514 2.342 0 40 HEAB CC(C)c1ncc([C@@H]2[C@H](O)[C@@H](C(=O)N3CCCC3)C[C@H]2NC(=O)NC2CCCC2)[nH]1 2332241851 UFGJQAVPPYWJTP-QFHJOOASSA-N 417.554 2.230 0 40 HEAB CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCC(=O)N2CCCCC2)cc1 713068 PVKDUZMZISXSJI-LJQANCHMSA-N 417.531 2.434 0 40 HEAB Cn1c(=O)c(C=O)c(Cl)c2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c21 2564937 ZAGDOZUYGWAGPX-UHFFFAOYSA-N 407.813 2.306 0 40 HEAB COCCCNC(=S)N(CCN(C)C)Cc1cc2c(C)cc(C)cc2[nH]c1=O 4133531 IJDRPTHQWCZISP-UHFFFAOYSA-N 404.580 2.420 0 40 HEAB COc1ccc(CCNC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1 4834269 CEWODORGUQJSNS-IBGZPJMESA-N 416.499 2.042 0 40 HEAB CC(C)CNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2 4974010 BMZQCIXIMXWABE-UHFFFAOYSA-N 418.515 2.421 0 40 HEAB CCOC(=O)[C@H]1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cc(OC)ccc23)C1 5025393 DDWWLJAHIOEFFQ-ZDUSSCGKSA-N 417.462 2.177 0 40 HEAB Cc1ccc(N2CCN(S(=O)(=O)c3c(C)nc4sccn4c3=O)C[C@@H]2C)cc1 6859671 DDJANSMUKUZHAA-AWEZNQCLSA-N 418.544 2.272 0 40 HEAB CNC(=O)[C@@H]1CN(CC(=O)Nc2ccc(Br)cc2)c2ccccc2O1 7252413 UGTDIFAGUVCOKC-INIZCTEOSA-N 404.264 2.401 0 40 HEAB O=S1(=O)N=C(NCc2ccccc2S(=O)(=O)N2CCCCC2)c2ccccc21 10465000 XLEXCPXMDHKJSW-UHFFFAOYSA-N 419.528 2.100 0 40 HEAB C[C@H](NC(=O)COC(=O)c1sccc1S(N)(=O)=O)c1cc2ccccc2o1 10937044 CIYIRJICWJEPAT-JTQLQIEISA-N 408.457 2.176 0 40 HEAB O=C1CC[C@@H](NC(=O)CCn2cnc3ccccc3c2=O)[C@H](c2ccc(F)cc2)N1 12146303 UJLAHXHJPKKQCK-NQIIRXRSSA-N 408.433 2.062 0 40 HEAB COc1ccc(NC(=O)[C@H](C)n2nc(-c3c(C)nn(C)c3C)ccc2=O)cc1OC 12185997 KWKRSKIRQIMJPC-AWEZNQCLSA-N 411.462 2.478 0 40 HEAB CCc1cc2c(=O)n(NC(=O)[C@H]3CC(=O)N(c4cccc(OC)c4)C3)cnc2s1 13012383 NQLBDGURXBYMRF-LBPRGKRZSA-N 412.471 2.152 0 40 HEAB O=C(CCc1nc2ccccc2c(=O)[nH]1)NC[C@@H](c1cccs1)N1CCOCC1 14229268 OYKBVUVJQUXBMH-KRWDZBQOSA-N 412.515 2.107 0 40 HEAB COc1ccc(C(=O)NCCNC(=O)c2nc(-c3cccc(C)c3)no2)cc1OC 15082025 OVGHVKXHKJXXQH-UHFFFAOYSA-N 410.430 2.222 0 40 HEAB COc1ccc(C(=O)NC2CCN(CC(=O)NCc3cccc(OC)c3)CC2)cc1 15936114 ZPSPLPGQZDJEDX-UHFFFAOYSA-N 411.502 2.214 0 40 HEAB C[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16022238 VFEXCJGQOMAQCM-CCERKAGCSA-N 409.873 2.323 0 40 HEAB C[C@H](NC(=O)CNC(=O)c1ccc(Br)o1)c1ccc(-n2cncn2)cc1 18159546 NQIFSYYEELYWHS-NSHDSACASA-N 418.251 2.230 0 40 HEAB Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)c4cc(C5CC5)n[nH]4)[C@H]3C2)cc1 19211803 JBVHESWZWWJDPR-HFTRVMKXSA-N 400.504 2.035 0 40 HEAB CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCOCC1 19832366 KQDNIUZNVHCGJS-UHFFFAOYSA-N 410.268 2.378 0 40 HEAB C[C@H](C(=O)NC1CCCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NS(C)(=O)=O)[C@@H](C)[C@@H]2[C@H]1O 20467366 UYABGBLEKDBAOL-VXTIJMACSA-N 414.612 2.422 0 40 HEAB biogenic,in-vitro COc1ccc(N2C[C@H](C(=O)NCC(=O)NCc3ccccc3Cl)CC2=O)cc1 20720434 YVMROSJLYURNGA-OAHLLOKOSA-N 415.877 2.134 0 40 HEAB COCC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(OC)cc3OC)cc21 21756829 PRJQSOUICASGTA-UHFFFAOYSA-N 420.487 2.430 0 40 HEAB O=C(CSc1nnnn1-c1cccc(F)c1)N[C@@H]1CCN(Cc2ccccc2)C1 23078418 QASJBMBZGJQBMB-QGZVFWFLSA-N 412.494 2.284 0 40 HEAB COc1ccc([C@@H](CNC(=O)C[C@H]2OC(=O)c3ccccc32)N2CCOCC2)cc1 23804943 KLHREPANEIQWPG-NHCUHLMSSA-N 410.470 2.487 0 40 HEAB CNC(=O)c1nn(CN(C)Cc2cc(OC)c(OC)cc2C)c(=O)c2ccccc12 27530200 UZKALHKXEJAVEN-UHFFFAOYSA-N 410.474 2.171 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCCNc2ncccn2)CC1 32926756 FAWKNYXDEVDFBJ-UHFFFAOYSA-N 411.462 2.275 0 40 HEAB CCn1nc(C)c(CNC(=O)c2nc(COc3ccccc3NC(C)=O)no2)c1C 36358152 DCLBDSFJYIOIGN-UHFFFAOYSA-N 412.450 2.370 0 40 HEAB Cc1cc(=O)oc2cc(OCC(=O)N(C)[C@@]3(C)CCS(=O)(=O)C3)c(Cl)cc12 36601672 IRDWCDSXQSZSNG-SFHVURJKSA-N 413.879 2.169 0 40 HEAB Cc1cc(C(F)(F)F)nn1C[C@@H](C)CNS(=O)(=O)c1cnn(C(F)F)c1 36614959 AQUTWWNYAAJLEV-QMMMGPOBSA-N 401.361 2.417 0 40 HEAB COC(=O)c1ccc(C)c(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c1 38851914 MHLXIEOTBALENL-SFHVURJKSA-N 418.471 2.337 0 40 HEAB COc1cccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC)cc3OC)CC2=O)c1 40059667 WPLBKDFAKPUQQJ-CQSZACIVSA-N 413.426 2.491 0 40 HEAB O=C1CCN(Cc2cc(=O)c(OCC(=O)NCc3ccccc3Cl)co2)CC1 40267796 CRFJOFDVGLWLCO-UHFFFAOYSA-N 404.850 2.153 0 40 HEAB CCCNC(=O)Cn1cc(C(=O)Nc2ccc(OC)cc2)c(=O)c2ccc(C)nc21 49002053 VQJIYPLMJLJEKL-UHFFFAOYSA-N 408.458 2.492 0 40 HEAB CC1CCN(S(=O)(=O)c2ccc3nn(Cc4ccc(F)cc4)c(=O)n3c2)CC1 49407987 DQOQMOBKXOMZSD-UHFFFAOYSA-N 404.467 2.104 0 40 HEAB O=C(CN1CCN(Cc2c(F)cccc2Cl)CC1)Nc1nnc([C@@H]2CCCO2)o1 58341506 IIZSUFMQSDCWAH-INIZCTEOSA-N 423.876 2.470 0 40 HEAB NC(=O)c1cc2c([nH]c1=O)CCC[C@@H]2NC(=O)c1cc(F)ccc1Br 71822081 PJFCWRIVSNUDIU-ZDUSSCGKSA-N 408.227 2.183 0 40 HEAB O=C(O)c1cc(S(=O)(=O)Nc2ccccc2-n2cc(Br)cn2)c[nH]1 72071343 HHJBCLLTAZCONR-UHFFFAOYSA-N 411.237 2.462 0 40 HEAB CCCCNC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccccc1 223633092 MSAJAOISAADBLO-UHFFFAOYSA-N 403.504 2.476 0 40 HEAB Cc1c(Cl)cccc1N(CC(=O)NC[C@@H]1COc2ccccc2O1)S(C)(=O)=O 225244741 VOKHGFHOBTXTDO-CQSZACIVSA-N 424.906 2.371 0 40 HEAB O=C(c1cnc(O[C@H]2CCOC2)c(Cl)c1)N1CCC(Oc2cnccn2)CC1 253408892 YWQAPVQULSSKAL-HNNXBMFYSA-N 404.854 2.376 0 40 HEAB NC(=O)c1cccc(-c2nccnc2[C@@H]2CN(C(=O)CC3(O)CCCCC3)CCO2)c1 257341957 ZMOKDBCDHNNAMX-SFHVURJKSA-N 424.501 2.228 0 40 HEAB COc1ccc(Cn2nc3n(c(=O)c2=O)CCC32CCN(C3CCCC3)CC2)cc1 306123297 AJMLKNJUDMWWIF-UHFFFAOYSA-N 410.518 2.142 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1cccc(C(F)(F)F)c1 408663551 PYJMMTXHHDOTQF-BHWMQLMCSA-N 424.375 2.218 0 40 HEAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2O[C@@H](C)C(=O)O)C1=O 409230305 BUVRPMLCTZTXBO-ZFRLMCFGSA-N 409.416 2.145 0 40 HEAB COCCN1C(=O)C[C@@H](CNC(=O)c2c(O)cccc2F)[C@@H]1c1cnn(C(C)C)c1 583624111 DPWKPGHWBCPSKI-VBKZILBWSA-N 418.469 2.275 0 40 HEAB O=C(CN1CC[C@@]12CCCN(C(=O)c1ccnc(C(F)(F)F)c1)C2)N1CCCC1 585102275 VZTNUOIYFJEYGB-LJQANCHMSA-N 410.440 2.403 0 40 HEAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(Cc1nccn1C)CC2 1549167059 LCRBIEXXCRALKJ-OAQYLSRUSA-N 423.561 2.491 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)N2CCC(COc3ccncc3Cl)CC2)CC1 1848769927 MGAMZYZQGHLTFV-UHFFFAOYSA-N 415.943 2.024 0 40 HEAB Cn1cc(C(=O)N2C[C@H]3CN(c4nc5ccccc5n4C)C[C@@H]3C2)c(C(F)F)n1 1888897275 JBEZBQRAXQGJQU-STQMWFEESA-N 400.433 2.453 0 40 HEAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1 800360 CLPKOBATQIKFFO-UHFFFAOYSA-N 418.471 2.275 0 40 HEAB CCOC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1 982656 IUQIIISGWLAEDD-UHFFFAOYSA-N 404.488 2.139 0 40 HEAB Cc1c(NC(=O)c2coc(=O)c(Br)c2)c(=O)n(-c2ccccc2)n1C 1241427 QTFUMERTTWGUSZ-UHFFFAOYSA-N 404.220 2.452 0 40 HEAB O=C(CSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccccc2)C1 1424219 QYIKBHPQKCQRSW-UHFFFAOYSA-N 402.501 2.146 0 40 HEAB O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 2128187 HGXQVKUTPHBTPA-FQEVSTJZSA-N 418.453 2.470 0 40 HEAB biogenic CN(C)CCCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccncc1 4130378 ICOSPUCGGCSAJU-UHFFFAOYSA-N 400.508 2.293 0 40 HEAB COc1ccc2nc(SCC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)[nH]c2c1 4273802 ROIOIICOVDULGA-ZDUSSCGKSA-N 411.549 2.335 0 40 HEAB CCN(C(=O)COC(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O)c1ccccc1 5484570 BLQWSBURDFDNKX-JOCHJYFZSA-N 409.442 2.050 0 40 HEAB C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1CCCCC1 5570485 CJAHTSBRVUTTPP-CYBMUJFWSA-N 416.927 2.389 0 40 HEAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c(Cl)c1 6540233 MIRHUVLBGXBCFZ-UHFFFAOYSA-N 409.895 2.233 0 40 HEAB CCc1sc(C(=O)N(CCCOC)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1C 8316229 FYJVMDHFMDHOQQ-UHFFFAOYSA-N 422.551 2.390 0 40 HEAB COc1ccc(N2C(=O)C=C(NC3CCN(C(=O)c4ccc(F)cc4)CC3)C2=O)cc1 8771757 VIBMOMSZTLODQR-UHFFFAOYSA-N 423.444 2.486 0 40 HEAB COc1cc(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)c(OC)cc1Br 9062009 GCKQYKRQNCLWJL-UHFFFAOYSA-N 406.214 2.116 0 40 HEAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1nncs1 9303322 UWBAFYQOGFKDGF-UHFFFAOYSA-N 417.520 2.119 0 40 HEAB Cn1cc(C(=O)NCCCc2ccccc2)c2[nH]c(=O)n(-c3ccccc3)c(=O)c21 9659545 PMLWVPFRWWJYSF-UHFFFAOYSA-N 402.454 2.380 0 40 HEAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2cccnc2Cl)cc1 9986061 JHXMLIOKWXAJHT-CSKARUKUSA-N 423.878 2.115 0 40 HEAB Cc1cn2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc2n1-c1ccccc1N 10233437 SJAUCRUZFSRHNR-UHFFFAOYSA-N 418.432 2.217 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc(S(C)(=O)=O)c2)cc1 11315703 DWKRNTKOEWFASZ-LBPRGKRZSA-N 404.444 2.233 0 40 HEAB COc1ccccc1C(=O)NCCC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 12793565 SLAOFCKPYRIVIV-AWEZNQCLSA-N 404.488 2.096 0 40 HEAB COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N[C@@H](C)CO)cc3s2)cc1 13691448 OOFLCGMUKXZLDT-NSHDSACASA-N 421.500 2.216 0 40 HEAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1 14247083 CRRAQIPBNKDCAF-NSHDSACASA-N 424.862 2.374 0 40 HEAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N[C@@H](C)c1ccccc1Cl 14408609 CZSAKRZEDNYVFD-ZDUSSCGKSA-N 404.898 2.378 0 40 HEAB CCCCn1c(N)c(N(C)C(=O)c2ccc(OC(F)(F)F)cc2)c(=O)[nH]c1=O 14656567 VAUXAKWQYAMYOJ-UHFFFAOYSA-N 400.357 2.094 0 40 HEAB NC(=O)c1cc(Cc2ccccc2)sc1NC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 17081862 ZHGQTJCERAMWRP-FZKCQIBNSA-N 400.456 2.255 0 40 HEAB COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)o1 17244939 ZSGMAHFHRPQIGF-BETUJISGSA-N 408.480 2.135 0 40 HEAB CC[C@@H](C)Nc1nc(Oc2ccc(C(=O)OCC(=O)OC)cc2)nc(N(C)C)n1 18197340 MGXONJIGJVQUOE-GFCCVEGCSA-N 403.439 2.270 0 40 HEAB O=C(c1cnccn1)N1CCc2c(nc(N3CCCC3)nc2Oc2cccnc2)C1 19339872 CPLIERHGPNXVSE-UHFFFAOYSA-N 403.446 2.253 0 40 HEAB Cc1cnc(C(=O)N2CC[C@H](c3nc(C)c4c(n3)N(CC(C)C)C(=O)CC4)C2)cn1 19738878 NKVDDLJPOJTNIP-INIZCTEOSA-N 408.506 2.448 0 40 HEAB CC(=O)N1CCC[C@@H]1C(=O)N1CC(C(=O)Nc2nc3c(C)cc(C)cc3s2)C1 19749007 PYEFIYQBQSCMTR-OAHLLOKOSA-N 400.504 2.321 0 40 HEAB COc1ccc(CCN2CN(n3cnnc3)c3nc4ccccc4n3C2)cc1OC 20637336 LHZUXUYPTMDMSU-UHFFFAOYSA-N 405.462 2.388 0 40 HEAB Cc1cc(OC[C@@H](O)CN2CCN(C[C@@H](O)COC(C)C)CC2)cc(C)c1Cl 22041361 XHDFSXYOJBVTGO-MOPGFXCFSA-N 414.974 2.100 0 40 HEAB O=C(CN1C(=O)/C(=C2\N=C(S)NC2=O)c2ccccc21)Nc1ccc(Cl)cc1 27022885 NGUPPWHFDZCPBX-NXVVXOECSA-N 412.858 2.452 0 40 HEAB COC(=O)c1ccc(C)c(S(=O)(=O)NCc2cccc(N3CCCC3=O)c2)c1 32444114 IIWNLJMYVLBMHZ-UHFFFAOYSA-N 402.472 2.387 0 40 HEAB CC(C)NS(=O)(=O)Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCC3)cc1 32855751 BPZFAEOVAFEUDT-UHFFFAOYSA-N 422.572 2.482 0 40 HEAB O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccc(Cl)cc1 34857749 XWTHQQJVLITFQB-LJQANCHMSA-N 415.877 2.263 0 40 HEAB CCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(C)o1 34890475 GHPYBPQCJLDXLX-KSSFIOAISA-N 419.478 2.034 0 40 HEAB CC[C@H](C)NC(=O)CN1CCN(CC(=O)N2CC[C@@H](C)Sc3ccccc32)CC1 36395347 NNDNWKJGHZZWMJ-ZWKOTPCHSA-N 418.607 2.436 0 40 HEAB COc1ccccc1-c1noc(Cn2cnc3c(nnn3-c3ccc(F)cc3)c2=O)n1 38486681 GMPYMQBXCPOAHH-UHFFFAOYSA-N 419.376 2.223 0 40 HEAB O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc(Cl)c(N2C(=O)CCS2(=O)=O)c1 41181985 NAMXGICLUHVZGJ-UHFFFAOYSA-N 424.818 2.063 0 40 HEAB O=C(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(Br)cc1F 42267584 XQOFDXOYDNPNOA-UHFFFAOYSA-N 416.224 2.478 0 40 HEAB CNC(=O)c1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 54212516 AQBPWFVRAXARIL-LLVKDONJSA-N 415.833 2.420 0 40 HEAB CCN(CC)CCOc1ccccc1NC(=O)c1ccc(CS(N)(=O)=O)cc1 62580478 UREIIXDZKLDSDW-UHFFFAOYSA-N 405.520 2.448 0 40 HEAB COc1cc(Br)c(NC(=O)N2CCN(C[C@@H](C)O)[C@@H](C)C2)cc1OC 89939167 PQSYHZYOPLMTAV-NWDGAFQWSA-N 416.316 2.385 0 40 HEAB CN(C)C(=O)COc1ccccc1CNc1ccc(S(=O)(=O)NC(C)(C)C)cn1 95943696 JGKFRROUCHSFRB-UHFFFAOYSA-N 420.535 2.238 0 40 HEAB Cc1ccc2ncnc(N3CCN([C@H]4CCCN(C5CCOCC5)C4=O)CC3)c2c1 95999458 ORRGPTLSIGXNNV-NRFANRHFSA-N 409.534 2.230 0 40 HEAB CCN1CCC[C@H]1CNC(=O)[C@@H]1C[C@@H]2CC[C@]1(C)C[C@]21NC(=O)c2cccnc2N1 100208256 ORHZLBSCYCIDCT-FMQYXTRESA-N 411.550 2.360 0 40 HEAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1 106756486 QKIZPWVIEXLLOP-WJDWOHSUSA-N 418.471 2.287 0 40 HEAB C[C@H](Oc1ccccc1C(F)(F)F)C(=O)N1CCC[C@@H]([C@]2(C)NC(=O)NC2=O)C1 107070205 VOSGNMKOIJJYAF-IUUKEHGRSA-N 413.396 2.309 0 40 HEAB COc1ccc([C@H](C)NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1 223467794 QUAPUFGZZCGVTM-ZDUSSCGKSA-N 418.471 2.397 0 40 HEAB COCCCNC(=O)c1ccccc1NS(=O)(=O)c1cccc(C(=O)OC)c1 223794311 UPBCKPASZMKYMW-UHFFFAOYSA-N 406.460 2.040 0 40 HEAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1cccc(F)c1)S(C)(=O)=O 225010650 RIYMHCMYDHLFSO-HNNXBMFYSA-N 421.494 2.456 0 40 HEAB COCCCNC(=S)Nc1nc(N2CCCCCC2)cc(N2CCOCC2)n1 225900912 VZDQGOBGWCMEAR-UHFFFAOYSA-N 408.572 2.017 0 40 HEAB O=C(N1C[C@H](O)[C@@H](N2CCc3ccccc3C2)C1)C1(c2ccccc2)CCOCC1 257207086 BGGXNTZDJLQAIV-GOTSBHOMSA-N 406.526 2.365 0 40 HEAB CC(=O)N[C@H]1CC[C@](CNC(=O)CN(C)C2CCCC2)(c2ccccc2)CC[C@@H]1O 257216126 CTETWIOCQPXJMQ-FIXSFTCYSA-N 415.578 2.355 0 40 HEAB COc1cc(C(=O)N2CCC[C@H](CC(=O)NCCn3ccnc3)C2)c2ccccc2n1 257291117 QFSVJIOWNIOLKN-QGZVFWFLSA-N 421.501 2.499 0 40 HEAB Cc1cc(-c2cccc(C(=O)O)c2)nc(C2CCN(S(=O)(=O)N(C)C)CC2)n1 257303397 SHAWVFYQBAECOY-UHFFFAOYSA-N 404.492 2.136 0 40 HEAB O=C(CN1C(=O)S/C(=C/c2cccc(Br)c2)C1=O)N1CCOCC1 1012894 UASWFOMDIUYEPD-UKTHLTGXSA-N 411.277 2.344 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2-[n+]2ccn(C)c2)cc1 3198351 QJQYMXVIVVTRRJ-UHFFFAOYSA-O 423.478 2.004 0 40 HEAB C=C1c2cc3c(cc2C[C@H]2N1C(=O)[C@H](C)N1C(=O)c4ccccc4[C@]21O)OCCCO3 4090395 UXSPXGUJOHSEOX-DRPSWDKDSA-N 418.449 2.275 0 40 HEAB COC(=O)C1=NN[C@]2(c3ccc(Cl)cc3)C(=O)N(c3cccc(C)c3C)C(=O)[C@@H]12 4811335 DXKGBRWHXUWSQX-IERDGZPVSA-N 411.845 2.474 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2c(F)cccc2F)cc1OC 4815308 MAKJDBMSGOYJCT-SNVBAGLBSA-N 400.403 2.288 0 40 HEAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O 5327352 KKCDOBXJZLSPPF-ILXRZTDVSA-N 402.447 2.131 0 40 HEAB COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)C(C)(C)C)CO[C@H]34)n2)cc1 5433750 DTXZDAPJYULVFH-INDMIFKZSA-N 412.490 2.261 0 40 HEAB biogenic,in-vitro O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)Nc1ccc2c(c1)OCCO2 5679190 IQHJUCCYUQHRAF-HXUWFJFHSA-N 413.455 2.241 0 40 HEAB CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OCC)c(OC)c1)n2CCOC 6650504 FQNUKTCPHKJLEW-UHFFFAOYSA-N 416.478 2.407 0 40 HEAB C[C@@H]1CCc2c(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)csc2C1 7141372 KXJPGMCLKMIIHJ-LLVKDONJSA-N 408.501 2.316 0 40 HEAB CS(=O)(=O)Nc1ccccc1C(=O)Nc1cc2c(cc1C(=O)O)OCCCO2 7986625 QUNMJLHKHHTNST-UHFFFAOYSA-N 406.416 2.170 0 40 HEAB COc1cc(CNCCNC(=O)c2nonc2N)ccc1OCc1ccc(C)cc1 8550135 FIRMVMHYXVQXRK-UHFFFAOYSA-N 411.462 2.067 0 40 HEAB CCOc1ccc(N2CCn3c2nn(Cc2cc(OC)cc(OC)c2)c(=O)c3=O)cc1 8849551 QOGXRYMNLBELEV-UHFFFAOYSA-N 424.457 2.021 0 40 HEAB Cc1nc2c(=O)n(CC(=O)NC[C@H]3CCCO3)nc(-c3ccc(F)cc3)c2s1 8955526 CJTBTEYMSQETHS-CQSZACIVSA-N 402.451 2.263 0 40 HEAB Cc1nc2ncnn2c(C)c1CCC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9377104 IOQFCCCEPKKOEC-UHFFFAOYSA-N 419.489 2.180 0 40 HEAB CCCn1nnnc1Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21 9451191 IFYNKBZDWIAKPF-UHFFFAOYSA-N 410.865 2.310 0 40 HEAB Cn1cccc1C(=O)NC(=O)COC(=O)c1ccccc1CSC1=NCCS1 9556208 QYTVXCUODOSSMR-UHFFFAOYSA-N 417.512 2.475 0 40 HEAB CCOC(=O)CCn1c(=O)c2c(nc3n([C@@H](C)c4ccccc4)c(C)cn23)n(C)c1=O 10233500 TZOOQTCFOHIYKZ-HNNXBMFYSA-N 423.473 2.020 0 40 HEAB COc1ccc(/C=C/C(=O)Nn2cnc3c(cnn3-c3ccccc3)c2=O)cc1OC 10251228 RNHWAGSIVZVQOD-PKNBQFBNSA-N 417.425 2.383 0 40 HEAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(NS(C)(=O)=O)c1 10315032 CZWZDAMECRNHRB-UHFFFAOYSA-N 419.503 2.385 0 40 HEAB COc1ccc(C2(O)CCN(CC(=O)NCCc3nc4ccccc4[nH]3)CC2)cc1 12144517 MLEGBDMYLMSJDH-UHFFFAOYSA-N 408.502 2.214 0 40 HEAB O=C(Nc1ccc(NC(=O)[C@H]2Nc3ccccc3S(=O)(=O)N2)cc1)c1ccco1 12414545 NNCOQSASBKCXID-KRWDZBQOSA-N 412.427 2.201 0 40 HEAB Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1C 12753064 CJXOFXCSSHYWFQ-UHFFFAOYSA-N 417.531 2.257 0 40 HEAB O=C([C@H]1Cc2cc(Cl)ccc2O1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12918368 TTXWHQGIUBJHGV-GOSISDBHSA-N 424.881 2.316 0 40 HEAB NC(=O)c1ccc(NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=O)[nH]c3c2)cc1 16202099 FTNYOHYGERCIMN-UHFFFAOYSA-N 400.394 2.030 0 40 HEAB CCOc1ccccc1-n1c(=O)[nH]c(O)c([C@H]2NCCc3c2[nH]c2ccccc32)c1=O 17197858 QPWKSKUMOHGWKT-HXUWFJFHSA-N 418.453 2.347 0 40 HEAB biogenic COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1 18068213 LYLIMNMKLNYHHZ-LWYYNNOASA-N 419.412 2.431 0 40 HEAB Cc1nc(C)n(C[C@H](C)C(=O)N2CCN([C@H](c3ccccc3)c3nccn3C)CC2)n1 19285873 WBESCWNEKYMOQG-LAUBAEHRSA-N 421.549 2.198 0 40 HEAB O=C(CN1CC[C@H]2[C@@H](C1)[C@H](c1ccc(F)cc1)CN2C(=O)c1ccccn1)NC1CC1 19400281 KBGKBJOYIGIISO-ONTIZHBOSA-N 422.504 2.429 0 40 HEAB COC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@H]1c1ccco1 19818134 QLLGLNLVCGJYEC-IRXDYDNUSA-N 416.865 2.071 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(OC)c(OC)c2)cc1 20016294 QABTVCWLOPEEQI-AWEZNQCLSA-N 422.503 2.086 0 40 HEAB CCOC(=O)[C@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@@H]1c1ccc(OC)cc1 20636757 UZWLBXWFISULRZ-WOJBJXKFSA-N 407.470 2.460 0 40 HEAB Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4cccs4)CC3)nc(C)n2)n1 23144472 GRDHXULJNRBXIW-UHFFFAOYSA-N 418.548 2.160 0 40 HEAB CCN(CC)[C@H](CNC(=O)CN(C)S(=O)(=O)c1cccs1)Cc1ccccc1 23197410 KOFROQVESCTNJT-SFHVURJKSA-N 423.604 2.438 0 40 HEAB O=C(N[C@H]1CCS(=O)(=O)C1)c1ccn(COc2c(Cl)cccc2Cl)n1 27972672 ZDNBLQRZINVOMJ-JTQLQIEISA-N 404.275 2.143 0 40 HEAB CC(C)(C)OC(=O)Nc1ccc(CC(=O)N2CCC[C@H](NS(C)(=O)=O)C2)cc1 29201209 WNYJMAFMHROJSB-INIZCTEOSA-N 411.524 2.116 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N(C)C3(CCCCC3)C1=O)CC2 31239383 IZPHNYCIMFNUPE-UHFFFAOYSA-N 415.490 2.185 0 40 HEAB biogenic COC(=O)c1oc(CN2C(=O)N[C@@](C)(Cc3ccc4c(c3)OCO4)C2=O)cc1C 31609380 QEUBALPLFPMTBC-FQEVSTJZSA-N 400.387 2.157 0 40 HEAB NS(=O)(=O)c1ccc(CCNc2ccccc2S(=O)(=O)C(F)(F)F)cc1 32809708 NSBJHYSUWSOSJB-UHFFFAOYSA-N 408.423 2.282 0 40 HEAB CCOC(=O)C1=C(Cn2cnc3cc(F)ccc3c2=O)NC(=O)N[C@H]1c1ccccc1 32829538 VECWJZHTUHNTMD-IBGZPJMESA-N 422.416 2.407 0 40 HEAB CC1CCC(NC(=O)CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)CC1 34857592 CHLKICRAHVGADE-UHFFFAOYSA-N 413.971 2.341 0 40 HEAB COc1ccc(C(=O)Nc2ccc(N3CCCC3)nc2)cc1S(=O)(=O)N(C)C 36398806 XCKAXKDAARXKGV-UHFFFAOYSA-N 404.492 2.193 0 40 HEAB CCN(CC)Cc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cccnc2N3C)o1 36734990 GGMOWFXLVIZHOH-UHFFFAOYSA-N 411.506 2.329 0 40 HEAB Cc1ccc2c(c1)c(=O)n(C)c1nnc(CSc3nnc4cc(C)nc(C)n34)n21 42157350 NDDPQCYNUQFPBJ-UHFFFAOYSA-N 406.475 2.236 0 40 HEAB CCNC(=O)CN1CCCN(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)CC1 56925496 TWOHHHNBBPNMNX-UHFFFAOYSA-N 411.477 2.341 0 40 HEAB Cc1cc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3ccccc32)[nH]n1 57473359 NTEIXUBIVAJUTQ-UHFFFAOYSA-N 409.471 2.138 0 40 HEAB COC(=O)CC1CCN([C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 62580541 AIAQADZNFRFXGO-YMXMSLLWSA-N 405.539 2.445 0 40 HEAB CCn1cc(C(=O)N[C@@H](C)Cn2c(=O)oc3ccccc32)c(=O)c2ccc(C)nc21 72324338 JVYPROIHYZGKHY-AWEZNQCLSA-N 406.442 2.451 0 40 HEAB Cc1cc(-c2cnc(N3CCOCC3)nc2C2CCN(c3cnccn3)CC2)on1 72342318 RHZXFAHZGUPSQS-UHFFFAOYSA-N 407.478 2.451 0 40 HEAB CCCCS(=O)(=O)N1CCC(C(=O)N2C[C@H](C)C(=O)Nc3ccccc32)CC1 78869215 OEBPMNRQBKEZRS-HNNXBMFYSA-N 407.536 2.450 0 40 HEAB CN1CCN(C(=O)[C@@H]2CCC[C@@H](NCc3cccc(Cl)c3)CN(C)C(=O)C2)CC1 96113391 BWVZQLAPJLJYQZ-UYAOXDASSA-N 420.985 2.221 0 40 HEAB biogenic,in-vitro COc1cc2c(cc1OC)CN(C(=O)C1CCN(c3ncnc4[nH]cnc34)CC1)CC2 96116407 CMMQRPITNVJDFX-UHFFFAOYSA-N 422.489 2.171 0 40 HEAB biogenic COc1cc(I)c(Cl)cc1C(=O)N(C)CC(=O)NC1CC1 97213559 NYZCUUSIIZYAMD-UHFFFAOYSA-N 422.650 2.304 0 40 HEAB CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(CN(c5cc(C)on5)C(=O)[C@H]24)O3)c1 107077912 BHVPIWQSEUYNDZ-XNGFIGEISA-N 423.425 2.085 0 40 HEAB O=C(NC[C@]1(COc2ccc(C(F)(F)F)cn2)C[C@H](O)[C@H](O)C1)C1CCCC1 107430275 BDLDDXANXJQYAM-JLVBRIDZSA-N 402.413 2.288 0 40 HEAB biogenic,in-vitro Cc1cc(OC2CN(S(=O)(=O)c3ccc(Br)s3)C2)cc(=O)o1 206962554 AJWZSEYQBHJPCR-UHFFFAOYSA-N 406.279 2.224 0 40 HEAB CCOC(=O)C1(C(=O)OCC)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(Br)cc1 218191064 MQKSLHWPRLZQNB-STQMWFEESA-N 419.293 2.072 0 40 HEAB CN(C)C(=O)N1CCC[C@H]1c1nc(C(=O)NCCN2CCCCC2)c2ccccn12 306131004 JULFUFCIAXEDOB-SFHVURJKSA-N 412.538 2.369 0 40 HEAB CCN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)CC1 409370845 URWNZEXKVPSBNI-UHFFFAOYSA-N 417.531 2.339 0 40 HEAB CCOc1ccc(-c2cc(C(=O)NCCn3nc(C4CC4)ccc3=O)n(C)n2)cc1 575619692 KNQYJJASWCZBCG-UHFFFAOYSA-N 407.474 2.350 0 40 HEAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1NC(=O)c1cc(=O)c2ccc(F)cc2o1 1117112404 JRDQPNWDPXJTJC-ZDUSSCGKSA-N 419.434 2.357 0 40 HEAB O=C(CN1CCN(C(=O)NCC[C@@H]2C[C@H]3CC[C@H]2O3)CC1)Nc1ccc(F)cc1 1673502671 FXSGIYHIGCMDEJ-ATZDWAIDSA-N 404.486 2.049 0 40 HEAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)[C@H]1CCC(=O)N1 3273010 QRSVQSZRMYMGLU-CQSZACIVSA-N 416.455 2.352 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(C)CC3)C2)c1 4815415 XIRNTXOVPJEWIL-MRXNPFEDSA-N 410.536 2.363 0 40 HEAB COc1ccc(NC(=O)[C@@H]2CC(=O)N=C(N3CCN(c4cccc(C)c4)CC3)N2)cc1 4915016 SIVLAAYZGUCVFS-FQEVSTJZSA-N 421.501 2.009 0 40 HEAB CN1C(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)C12CCCCC2 5619195 DPYSQDBRZSPXFH-UHFFFAOYSA-N 400.479 2.059 0 40 HEAB CC[C@@H](C)[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)C(=O)OC 7402885 DNJKSLDOMKSMLZ-CRAIPNDOSA-N 410.536 2.425 0 40 HEAB NC(=O)c1nn(CC(=O)Nc2ccc(-c3nccs3)cc2)c(=O)c2ccccc12 7987227 PHJIRLRNVHFJQQ-UHFFFAOYSA-N 405.439 2.258 0 40 HEAB CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nc2cc(S(N)(=O)=O)ccc21 8135868 DXXNJANAINACDZ-TZMCWYRMSA-N 410.565 2.491 0 40 HEAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2ncnc3sccc23)C1=O 8341557 QWFWDQJZUVCFPB-SFHVURJKSA-N 413.484 2.282 0 40 HEAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1cccc(OC)c1 9218732 HBPCCZHCADPRAP-UHFFFAOYSA-N 406.508 2.428 0 40 HEAB Cc1cc(=O)n2c(n1)NC(N1CCN(c3ccccc3)CC1)=N[C@@H]2c1cccnc1 9264567 FQARVFYAARCMTQ-FQEVSTJZSA-N 401.474 2.097 0 40 HEAB COCCn1cc(C(=O)Nc2nnc(C)s2)c2nn(-c3ccccc3)c(=O)c-2c1 9661612 MMBXLAZKIIIXNE-UHFFFAOYSA-N 410.459 2.197 0 40 HEAB Cn1c(=O)c(C(=O)CSc2nc3ccccc3o2)c(N)n(Cc2ccccc2)c1=O 10963130 VPAMFASWXDANPZ-UHFFFAOYSA-N 422.466 2.294 0 40 HEAB CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(I)cc2)c1 12556937 QYXAIMQNECTLLV-UHFFFAOYSA-N 416.240 2.452 0 40 HEAB COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(C)n3)cc2)C1 12892442 IRQIHUNJWJYGPQ-OAHLLOKOSA-N 417.487 2.216 0 40 HEAB CN(CC(=O)N1CCCC1)CC(=O)N1CCN(Cc2cccc3ccccc23)CC1 12984119 XLEZHTQTLPQQHP-UHFFFAOYSA-N 408.546 2.038 0 40 HEAB COCCCn1c(=O)c2sccc2n(CC(=O)NCc2ccccc2Cl)c1=O 13533181 HHSXINQJTNXJFR-UHFFFAOYSA-N 421.906 2.231 0 40 HEAB O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)N1CCN(CCc2ccccc2)CC1 13808276 XDRSTNNDQQKKHD-UHFFFAOYSA-N 420.488 2.436 0 40 HEAB O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc3nncn3n2)CC1 13847709 QEYDIXZWHILKRH-UHFFFAOYSA-N 420.498 2.302 0 40 HEAB COc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)noc2C)C1 14246838 LDMJXKWEXPCCRG-MRXNPFEDSA-N 407.492 2.017 0 40 HEAB O=C(CNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CCO[C@@H](c2ccccc2)C1 16847434 DRRYXOJPMRDMIN-QGZVFWFLSA-N 412.870 2.358 0 40 HEAB CCCC(=O)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)c2ccccc2F)C3)C1 19501108 YTZCSNHNGKYOKN-CQSZACIVSA-N 412.465 2.224 0 40 HEAB CNc1nc([C@H]2CCCN2C(=O)Cc2ccc(OC)cc2)nc2c1CN(C(C)=O)CC2 19707195 XTHNRXVXDFQSET-HXUWFJFHSA-N 423.517 2.338 0 40 HEAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)O)S(C)(=O)=O)cc1Cl 20237535 QTYZSOFHJDPSGK-UHFFFAOYSA-N 412.851 2.452 0 40 HEAB C[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)Cn3nnc4ccccc4c3=O)n2)C1 22295856 KMUFFYDTCPJKBS-ZIAGYGMSSA-N 412.519 2.365 0 40 HEAB O=S(=O)(N1CCCCCC1)N1CCN(Cc2ccc(-n3cccn3)cc2)CC1 22547291 GTKHDRMUPIPFJV-UHFFFAOYSA-N 403.552 2.111 0 40 HEAB O=C(Nc1ccccc1)c1ccc(CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 23247724 IJUJANHDOYYUMJ-OAQYLSRUSA-N 413.543 2.244 0 40 HEAB O=C(c1cccc(Nc2ncccn2)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1 24562941 CQJOPQBHUBRFTF-UHFFFAOYSA-N 423.498 2.367 0 40 HEAB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)N2CCNC2=O)c1 24907392 SKRVXVOPLVKDMS-UHFFFAOYSA-N 420.425 2.257 0 40 HEAB COc1ccc2cc(CNC(=O)NC[C@@H]([C@@H]3CCOC3)N3CCOCC3)ccc2c1 26308069 WOGZUUHKUHKUNQ-IRLDBZIGSA-N 413.518 2.385 0 40 HEAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)N2CCN(Cc3cccs3)CC2)cc1 32722549 SLZJPPWWXNXYNA-RIYZIHGNSA-N 419.572 2.291 0 40 HEAB CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3 33000509 GNWPJEKAYMFYMP-UHFFFAOYSA-N 420.469 2.452 0 40 HEAB CN(C(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl)[C@@H]1CCS(=O)(=O)C1 33408536 KCTCMSYRFRCATG-MRVPVSSYSA-N 414.694 2.449 0 40 HEAB COc1cc2cc(C(=O)N[C@H](C)C(=O)Nc3nccs3)[nH]c2c(OC)c1OC 36576418 HEHIMLWSHWCFNK-SECBINFHSA-N 404.448 2.407 0 40 HEAB CCN(C(=O)C(F)(F)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 40114740 JIWPRCSRSPFCBD-UHFFFAOYSA-N 414.412 2.312 0 40 HEAB Cc1nn2c(nnc3c(=O)n(-c4nc[nH]n4)ccc32)c1-c1ccc(Br)cc1 40372814 UBFSURZMMWGHHU-UHFFFAOYSA-N 423.234 2.284 0 40 HEAB C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1 56017850 YWHKJKJSKUDYBV-QAPCUYQASA-N 400.500 2.387 0 40 HEAB O=C(CSc1ncnc2nc(N3CCOCC3)sc12)NCc1ccccc1 57506698 BVJNBOBKFLUHEE-UHFFFAOYSA-N 401.517 2.331 0 40 HEAB CC1CCC(NS(=O)(=O)CC(=O)N[C@@H]2CCCN(Cc3ccccc3)C2)CC1 60370497 QZLYRMQVTKNLTO-LYBXBRPPSA-N 407.580 2.265 0 40 HEAB CCOc1ccc(-n2ccn(CC(=O)N[C@H]3CCc4ccccc43)c(=O)c2=O)cc1 67256177 WBPXLBAKXQETIR-FQEVSTJZSA-N 405.454 2.202 0 40 HEAB CCOC(=O)C1=C(CN2CCCN(C)CC2)NC(=O)N[C@H]1c1ccc(CC)cc1 67286590 GZEPULFLGNGOMV-FQEVSTJZSA-N 400.523 2.058 0 40 HEAB O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)C1CCN(C(=O)N2CCCC2)CC1 71851665 GLFNWFHBCJVMJI-UHFFFAOYSA-N 420.535 2.093 0 40 HEAB CN1CCN(c2ncc(-c3ccncc3)c([C@@H]3CCCN(c4cnccn4)C3)n2)CC1 72338456 NTFDTXOFTPCFEB-LJQANCHMSA-N 416.533 2.464 0 40 HEAB CC(C)(C)NC(=O)Cn1c(=O)/c(=C/c2cccs2)s/c1=C/C(=O)C(C)(C)C 96794432 FDAGSNPKWMIIAF-AIXGLBGOSA-N 406.573 2.111 0 40 HEAB COc1ccc(N2C(=O)CN(Cc3cccc(C)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 97742287 BQKFFKHJKGXQFC-VQTJNVASSA-N 400.500 2.018 0 40 HEAB COc1ccc(N(CC(=O)N[C@@H](C)c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 224926667 FIGTUFCZUJNDEZ-AWEZNQCLSA-N 422.503 2.356 0 40 HEAB Cc1noc(-c2cccn3c(CNC(=O)c4ccc(Br)o4)nnc23)n1 225748835 PPABLOHPTDJTDQ-UHFFFAOYSA-N 403.196 2.373 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3)CC2)c1 225930669 VVRWTQOERXFTAG-UHFFFAOYSA-N 401.532 2.273 0 40 HEAB Cc1ccc(C(=O)NC[C@@H]2CC[C@]3(COCCN(Cc4cnc(C)nc4)C3)O2)cc1 306126415 DUXHJIZMVLRIJA-GMAHTHKFSA-N 410.518 2.273 0 40 HEAB C[C@@]1(CO)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2CN(Cc3cccnc3)CCN21 514290351 XTIRFPNXXJGIFR-UNMCSNQZSA-N 414.937 2.128 0 40 HEAB biogenic,in-vitro COC1(C)CCN(C(=O)[C@@H]2C[C@]3(CO2)CN(Cc2sc(C)nc2C)CCO3)CC1 585102181 KMFXHUNYGWEOJT-LAUBAEHRSA-N 423.579 2.147 0 40 HEAB CCCc1nc2ccccc2n1CC(=O)NC[C@@]1(O)CCCN(c2cc(C)ncn2)C1 2037880087 WSKRDCLNJKUNRY-QHCPKHFHSA-N 422.533 2.235 0 40 HEAB CC1(C)Cc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c(=O)n3CC(N)=O)CO1 2215872 KEFVCPRMSFQMSE-UHFFFAOYSA-N 419.890 2.204 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)[C@@]2(C)CC2(Cl)Cl)c1 3260210 WUIAYQZQYWTJJH-MRXNPFEDSA-N 418.229 2.325 0 40 HEAB COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)O)c(OC)c3)NC2=S)cc1 4660290 UTZGOZCCSVFUFE-DHDCSXOGSA-N 414.439 2.429 0 40 HEAB O=C(CSc1nc2ccccc2o1)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 6589679 PCQWHRMTJYWILA-KGLIPLIRSA-N 410.517 2.115 0 40 HEAB Cc1ccccc1NCCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 7777060 VMEPHMHJJHKHTD-UHFFFAOYSA-N 403.504 2.457 0 40 HEAB Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)c(C)c3)CC2=O)cc1 8038475 LAHGDWBYCOUKFM-SFHVURJKSA-N 423.469 2.287 0 40 HEAB Cc1cc(C)c(NC(=O)CN(C)CC(=O)NCC(=O)Nc2ccc(F)cc2)c(C)c1 8203134 QMOOWYKQDTZQAP-UHFFFAOYSA-N 414.481 2.376 0 40 HEAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2CCC(c3ccccc3)=N2)cc1 8637856 MDVJDXUCNSNPHX-UHFFFAOYSA-N 414.483 2.339 0 40 HEAB COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccccc3F)n2)cc1 9844520 BJYUAOWPFMOPST-UHFFFAOYSA-N 403.435 2.037 0 40 HEAB COc1ccc(NC(=O)[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]23)c(OC)c1 11851690 ISAPGELEXPYRBC-WXQHOCMDSA-N 409.435 2.039 0 40 HEAB Cc1noc(C)c1C(=O)NCc1ccc(-c2nc(N(C)C)ncc2C(=O)N(C)C)cc1 12231239 MRZKEUIBMIRKPK-UHFFFAOYSA-N 422.489 2.446 0 40 HEAB CCOCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(C)c(C)c2)n(C)c1=O 12548105 LURZVZQWHSWMMZ-CQSZACIVSA-N 411.506 2.338 0 40 HEAB NC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)sc2c1CCCC2 12904954 VVRQNJKOUXAGBM-UHFFFAOYSA-N 418.519 2.309 0 40 HEAB O=C(NCCCc1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 17116906 RQALGHYYDDMEEZ-UHFFFAOYSA-N 405.495 2.474 0 40 HEAB O=C(NCCNC(=O)c1nc2ccccc2c(=O)[nH]1)c1ccc(Cl)c(Cl)c1 22470352 LKKGHUXNKHODCK-UHFFFAOYSA-N 405.241 2.390 0 40 HEAB O=C(CN1CCN(C/C=C/c2ccccc2)CC1)NC(=O)Nc1ccc2c(c1)OCO2 22775851 DKIUUKDWDBMOMJ-QPJJXVBHSA-N 422.485 2.394 0 40 HEAB COc1cc2c(cc1OC)CN(CN1C(=O)C(=O)N([C@H]3CCCC[C@@H]3C)C1=O)CC2 24083159 JUGSVHNCYUYHLE-YOEHRIQHSA-N 415.490 2.389 0 40 HEAB O=C(C[C@H](NCCCN1CCOCC1)C(=O)O)Nc1cccc(Cl)c1Cl 24334483 CSSXJTOCBCPCDG-AWEZNQCLSA-N 404.294 2.087 0 40 HEAB O=C1CCCN1Cc1ccccc1CNS(=O)(=O)c1ccc2c(c1)OCCO2 26832500 BTIOPUQCPBQTLT-UHFFFAOYSA-N 402.472 2.059 0 40 HEAB O=C(NCc1ccc(N2CCCC2)nc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 31313283 VBPGMAKLPLKSFS-QGZVFWFLSA-N 422.485 2.122 0 40 HEAB Cc1sc2c(c1C)c1nc(-c3ccncc3)nn1c(=O)n2CC(=O)N1CCCC1 31818445 GIWIFPNOABFYKQ-UHFFFAOYSA-N 408.487 2.407 0 40 HEAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)NCc1ccc(Cn2ccnc2)cc1 40023559 IYUULBXRTKLOHC-UHFFFAOYSA-N 409.490 2.192 0 40 HEAB CNS(=O)(=O)c1cc(NC(=O)N(C)CC(=O)N(C)C2CCCCC2)ccc1C 40120184 BDPZCAXRMQDTIR-UHFFFAOYSA-N 410.540 2.158 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)c1C 42137695 IBGPVLANSZRTCK-UHFFFAOYSA-N 406.460 2.109 0 40 HEAB CC[C@@H](C)NC(=O)CN1CCN(C(=O)Nc2ccc(OCC(F)(F)F)nc2)CC1 48199369 LDIGAWQRBUQALG-CYBMUJFWSA-N 417.432 2.087 0 40 HEAB O=C(NCCCn1nc2n(c1=O)CCCC2)Nc1cc2c(cc1Cl)OCCO2 48332533 ZOCDNPRJNKEKML-UHFFFAOYSA-N 407.858 2.018 0 40 HEAB COc1ccccc1OCC(=O)Nc1ccc(CCN2CCC(C(N)=O)CC2)cc1 58174408 VRXFFVSOKHHQEK-UHFFFAOYSA-N 411.502 2.453 0 40 HEAB CCCc1ncc(CN2C[C@@H](C(=O)NC(C)C)[C@@]3(Cc4ccccc4C(=O)N3)C2)cn1 72334472 NQCKXFGJVHESHQ-GBXCKJPGSA-N 421.545 2.110 0 40 HEAB COc1ccc(CC(=O)N2CCCC[C@H]2c2cc(C(=O)N3CCOCC3)[nH]n2)cc1 72380693 CWYBVEYFNNIXEZ-FQEVSTJZSA-N 412.490 2.187 0 40 HEAB COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(CC[S@@](C)=O)CC2)cc1 78969604 VXMPWHKUMHIOSR-PBBNMVCDSA-N 415.559 2.371 0 40 HEAB O=C(c1ccc(Oc2ccccc2)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 84556937 VSCFIJSWTDEHOE-SFHVURJKSA-N 400.500 2.424 0 40 HEAB COc1cc(CCNC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1C 95961114 CDNSEEJPFAVYLV-UHFFFAOYSA-N 416.474 2.118 0 40 HEAB O=C(COc1ccccc1F)NCCn1nc(-c2cccs2)n(C2CC2)c1=O 96096634 GWAKDXWXSYSQBV-UHFFFAOYSA-N 402.451 2.443 0 40 HEAB Cc1ccc2nc3c(cc(C(=O)N4CCN(c5ccccc5)CC4)n3C)c(=O)n2c1 96347444 MFMUKQFBUDSKLS-UHFFFAOYSA-N 401.470 2.457 0 40 HEAB CCCNC(=O)C[C@@H](C(N)=O)N(CCC)C(=O)c1csc(-c2ccsc2)n1 97000278 IQUPLQUSUSWFAS-AWEZNQCLSA-N 408.549 2.494 0 40 HEAB Cn1ccnc1C1(O)C[C@H]2CC[C@H](C1)N2CC(=O)Nc1ccc(N2CCCC2)cc1 100128628 MOMOIDXILUHIFK-WOJBJXKFSA-N 409.534 2.473 0 40 HEAB O=C(NCc1cccnc1)C(=O)N[C@H]1C(=O)N(Cc2ccccc2)c2ccccc21 101436010 FUXMILFNFIZTKW-HXUWFJFHSA-N 400.438 2.102 0 40 HEAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COCC(=O)N1CCN(c2ccccc2F)CC1 103202998 MUOGLZDEIGLLJJ-ZIFCJYIRSA-N 405.514 2.432 0 40 HEAB COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C 222895375 WPBVDUQDTLMZIY-UHFFFAOYSA-N 404.488 2.206 0 40 HEAB CCSc1nnc(NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)s1 223265065 OVFYOWXGSVTHMV-UHFFFAOYSA-N 416.550 2.372 0 40 HEAB CCS(=O)(=O)N(CC(=O)NCCOc1cccc(C)c1)c1ccc2c(c1)OCO2 224160103 LAUYWVXMAHYYHR-UHFFFAOYSA-N 420.487 2.075 0 40 HEAB O=C(O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(C(=O)c2nc3ccccc3s2)CC1 226751915 ODSKMZNLKHAQBH-ZIAGYGMSSA-N 401.488 2.472 0 40 HEAB Cc1cc(Nc2ncccn2)cc(C2CCN(CCC(=O)N3CCOCC3)CC2)n1 257226136 FJGNKGYUQGOBHW-UHFFFAOYSA-N 410.522 2.352 0 40 HEAB Cc1cc(N2CCC[C@@](O)(CNC(=O)CCCN3Cc4ccccc4C3)C2)ncn1 257260356 LCNLWQVXSKHHSQ-HSZRJFAPSA-N 409.534 2.029 0 40 HEAB Cc1nc(-c2ccc(S(=O)(=O)NCC3CCN(C(=O)N(C)C)CC3)cc2)co1 390831652 TWGMAWRJCGOTRK-UHFFFAOYSA-N 406.508 2.322 0 40 HEAB CCC[C@H]1N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2C(C)=C1C(=O)OCC 408732208 PKWIKAYTJGEDDU-RQNDZEIBSA-N 416.499 2.049 0 40 HEAB COc1ccc(N2C(=O)N[C@@H](CC(=O)NCc3nc4ccc(C)cc4[nH]3)C2=O)cc1 524734510 LNJVFQFOKHIUMC-KRWDZBQOSA-N 407.430 2.011 0 40 HEAB Cc1noc([C@@H]2CCCN2CC(=O)Nc2cccc(C(=O)N3CCSCC3)c2)n1 552057537 ZFHFQWBZVGIHQB-KRWDZBQOSA-N 415.519 2.343 0 40 HEAB CC[C@H](C)N([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1 575424281 UMKLKHIJLGTCLX-WCQYABFASA-N 410.355 2.425 0 40 HEAB COc1ccccc1CNC(=O)CN1CCC(O)(COc2ccc(F)cc2)CC1 585272298 HNWDCMQUFCBAJR-UHFFFAOYSA-N 402.466 2.356 0 40 HEAB Cn1cc(Cl)c(CNC(=O)Cc2ccc(S(=O)(=O)CC(F)(F)F)cc2)n1 1569285437 HICOMOWVESYBGF-UHFFFAOYSA-N 409.817 2.268 0 40 HEAB Cc1cnc(S(C)(=O)=O)nc1C(=O)N[C@@H]1[C@@H]2Cc3c(Br)cccc3[C@@H]21 1596222404 IZHZPLCHFHFJFF-OSAQELSMSA-N 422.304 2.019 0 40 HEAB CN(C)c1ncc2c(n1)[C@@]1(CCCN(C(=O)c3cc(-c4ccccn4)[nH]n3)C1)CC2 1704315922 RHFJVVAPHCTCGH-QFIPXVFZSA-N 403.490 2.448 0 40 HEAB COCCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccccc21 2619761 OEYPJGYJLWKIBZ-UHFFFAOYSA-N 420.516 2.061 0 40 HEAB COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCCCC3)C2)cc1 2701948 AXYAAVJFNDSVIM-OAHLLOKOSA-N 409.508 2.278 0 40 HEAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)c1ccc(Cl)s1 3431472 LSQFMTWLMRXIRO-VIFPVBQESA-N 412.876 2.255 0 40 HEAB Cc1cc(C)c2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCCN(C)C)cc2c1 4133507 GYSJCGZMBASKGR-UHFFFAOYSA-N 417.623 2.335 0 40 HEAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c(OC)c1 4351393 KQZNCAYCUJMZCB-UHFFFAOYSA-N 412.398 2.153 0 40 HEAB C[C@@H]1CCCN(CCCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)C1 4971480 FUGTZBGMOGUTED-MRXNPFEDSA-N 405.564 2.386 0 40 HEAB CC(C)CN(C(=O)COC(=O)c1ccc2ccccc2n1)[C@H]1CCS(=O)(=O)C1 5079757 AFLAELJGUBPDBB-INIZCTEOSA-N 404.488 2.063 0 40 HEAB CC(=O)N1CCc2ccccc2[C@@H]1c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O 5119751 TUUCLBVYNIBPJK-GOSISDBHSA-N 411.845 2.379 0 40 HEAB COc1ccc2c(C)c(CCC(=O)NCCCN3CCCC3=O)c(=O)oc2c1C 6623766 FTGNVDMUDDTDAP-UHFFFAOYSA-N 400.475 2.480 0 40 HEAB biogenic Cc1cc(C(=O)Cn2c(=O)c(F)cn([C@@H]3CCCO3)c2=O)c(C)n1Cc1ccco1 9512726 SZPQEKASPJVNDU-IBGZPJMESA-N 415.421 2.401 0 40 HEAB COc1ccc(-c2ccc(=O)n(CCNC(=O)c3cccc(OC)c3OC)n2)cc1 9660839 FKWQQKURZDEGHM-UHFFFAOYSA-N 409.442 2.366 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)CCC(=O)c2ccc3c(c2)CCC3)cc1 9884428 DTNHVPQKNGOKIN-UHFFFAOYSA-N 400.500 2.145 0 40 HEAB COc1ccccc1CCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 13010071 ZTXVETUNUWUYOC-UHFFFAOYSA-N 406.479 2.300 0 40 HEAB C[C@H]1CCc2c(sc(N3C(=O)[C@H]4[C@@H]5CC[C@@H](O5)[C@@H]4C3=O)c2C(=O)NC2CC2)C1 17081964 LFLKOJFMBCEENL-CXUJBZFSSA-N 400.500 2.432 0 40 HEAB CCOC(=O)[C@H]1CCCN([C@@H]2CC(=O)N(c3cccc(OC(F)(F)F)c3)C2=O)C1 17089786 BTJWVOLOSWVMEX-SWLSCSKDSA-N 414.380 2.492 0 40 HEAB C[C@@H](Oc1ccc(F)cc1)C(=O)NC1CCN(c2ncc3c(n2)CCOC3)CC1 19079963 ZRPOSJXVWAQINA-CQSZACIVSA-N 400.454 2.241 0 40 HEAB Cc1csc2c(C3CCN(C(=O)CN4C(=O)NC(C)(C)C4=O)CC3)nc(C)n12 19240553 MNUCDIIUNSKJRP-UHFFFAOYSA-N 403.508 2.049 0 40 HEAB C[C@H]1CCc2c(sc3ncn(CC4(O)CCN(C(=O)C5CC5)CC4)c(=O)c23)C1 19497212 HZUHZSFUKKEAJW-ZDUSSCGKSA-N 401.532 2.346 0 40 HEAB NC(=O)c1sc2ccccc2c1[C@@H]1CN(C(=O)CCCN2CCOCC2)CCO1 19697541 AVIKPAIYHDHBKY-INIZCTEOSA-N 417.531 2.013 0 40 HEAB COc1ccc(/C=C/C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 20033601 UCNYMELGLPMQHO-IZZDOVSWSA-N 416.499 2.046 0 40 HEAB C[C@H](C(=O)Nc1ccc(C(C)(C)C)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 22846437 MZFKSUWOJFBAEK-APWZRJJASA-N 407.580 2.116 0 40 HEAB O=S1(=O)CC[C@@H](N2CCN(Cn3c(=S)oc4cc(Cl)ccc43)CC2)C1 22921867 VUNLDMWYYDZYFY-CYBMUJFWSA-N 401.941 2.379 0 40 HEAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2cc(Br)c[nH]2)cc1 23013248 WZWLSHJTMPYARV-UHFFFAOYSA-N 407.268 2.300 0 40 HEAB CCOC(=O)C1=C(CSc2nnnn2-c2cc(C)ccc2C)NC(=O)N[C@H]1CC 23586960 DSIHPQVFHKDQHL-ZDUSSCGKSA-N 416.507 2.280 0 40 HEAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCCOc1cccc(C)c1 23653119 YTINGVTYMVXLAM-UHFFFAOYSA-N 403.431 2.030 0 40 HEAB COc1ccccc1-c1noc(COC(=O)CN2C(=O)NC3(CCCCC3)C2=O)n1 23805188 HLSGUCAYXAVGRS-UHFFFAOYSA-N 414.418 2.043 0 40 HEAB CCCn1c(=O)n(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc21 23840519 AAXOOCCDFBBQJF-UHFFFAOYSA-N 414.531 2.177 0 40 HEAB O=C(Nn1cnc2scc(-c3cccs3)c2c1=O)[C@@H]1CC(=O)N(C2CC2)C1 24771487 USILCFQUKGGIRM-SNVBAGLBSA-N 400.485 2.268 0 40 HEAB O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCCC/C(=N/O)c1ccccc1 30796441 PKQIPNPYHAAGMU-JWGURIENSA-N 412.402 2.095 0 40 HEAB O=C(NCCNc1ncccn1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 32913212 BSPCCIJGTYVFCM-UHFFFAOYSA-N 415.450 2.258 0 40 HEAB COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(c3ccccn3)CC1)cn2CC(=O)O 36353254 RYCNJGYXQTZTFG-OAQYLSRUSA-N 424.457 2.077 0 40 HEAB CCOC(=O)CCCNC(=O)COC(=O)c1ccc(OCc2c(C)noc2C)cc1 39517777 UPVMHUDFXJIPGH-UHFFFAOYSA-N 418.446 2.487 0 40 HEAB CC1(C)NC(=O)N(CC(=O)NCc2ccc(CN3CCc4ccccc43)cc2)C1=O 40090685 XQROKVIZJPBGPO-UHFFFAOYSA-N 406.486 2.196 0 40 HEAB C[C@H](C(=O)NC[C@@H]1CCCO1)S(=O)(=O)Cc1csc(Cc2ccccc2)n1 46178631 HZJXAAOJFYPXLJ-PBHICJAKSA-N 408.545 2.332 0 40 HEAB COC(=O)C1=C(CN2CCN(CC(C)C)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 51318434 GLWPOJMGPRCYEJ-HXUWFJFHSA-N 400.523 2.050 0 40 HEAB Cc1cc(Br)ccc1NC(=O)Cn1c(=O)n(C)c(=O)c2sccc21 57426479 GQAQQMOURUEAJT-UHFFFAOYSA-N 408.277 2.471 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)N(CCc2ccccc2)Cc2ccccn2)CC1 62017921 SZXYBUIMZPDBCR-UHFFFAOYSA-N 401.532 2.325 0 40 HEAB COc1cccc(N2CCN(C[C@H](CC(=O)Nc3cccc(O)c3)C(=O)O)CC2)c1 71281043 UXUBQXPJZIYTJQ-INIZCTEOSA-N 413.474 2.252 0 40 HEAB C[C@H]1CCCN(c2nccn3c(=O)n(CC(=O)Nc4ccc(Cl)cc4)nc23)C1 71328217 RUWNNJWTHKFAPT-ZDUSSCGKSA-N 400.870 2.419 0 40 HEAB CCCC[C@H](NC(=O)CN1CSCC1=O)C(=O)Nc1cccc(N2CCCC2)c1 72280576 RSOLSQSTBPGUMO-SFHVURJKSA-N 418.563 2.433 0 40 HEAB CCOC(=O)C1(O)CCN(C(=O)Nc2cccc(Cl)c2N2CCOCC2)CC1 72306148 AEJZNWLQYZCQAZ-UHFFFAOYSA-N 411.886 2.099 0 40 HEAB CC(C)[C@@H](NC(=O)CN1CCN(CCCCO)CC1)c1ccc2c(c1)OCCCO2 72308784 GUZCLJFXEOUDHR-HSZRJFAPSA-N 419.566 2.051 0 40 HEAB CC(C)c1cc(C(=O)N2CCC[C@@H]([C@@H]3Nc4ccccc4S(=O)(=O)N3)C2)n(C)n1 72342606 AHRITWRZOMVOMP-AUUYWEPGSA-N 417.535 2.126 0 40 HEAB COc1cc(CN2CCc3nc4sc(C)cc4c(=O)n3CC2)ccc1OCCO 72397021 BTKAJRLJLNNPDX-UHFFFAOYSA-N 415.515 2.204 0 40 HEAB COCC(=O)N1CCC(c2nc3c(c(=O)[nH]2)CN(Cc2csc(C)c2)CC3)CC1 72398970 VQUZCERUJYTVOU-UHFFFAOYSA-N 416.547 2.051 0 40 HEAB COc1ccc(Cc2n[nH]c(NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)n2)cc1 95477050 RMASQOYPBBATEG-QGZVFWFLSA-N 405.458 2.391 0 40 HEAB O=C(NCc1cccnc1)C1=NO[C@@]2(CCCN(C(=O)Cc3ccc(F)cc3)C2)C1 96225097 LDSARFZZEWRFJZ-QFIPXVFZSA-N 410.449 2.217 0 40 HEAB Cc1ccc(CNC(=O)CN2N=N[C@H]3C(=O)N(c4cc(C)cc(C)c4)C(=O)[C@H]32)cc1 101083570 ZAEVOYHFMFTLEO-UXHICEINSA-N 405.458 2.221 0 40 HEAB CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(C(=O)O)CC3)C2=O)cc1 101982842 DFMZDCPAHZPOKB-QGZVFWFLSA-N 402.447 2.072 0 40 HEAB COC(OC)[C@@]12O[C@@H]3CC[C@@H]4[C@H]3[C@@H]1[C@@H]1[C@H]3[C@@H]2[C@H]2CC[C@@H]5O[C@@](C(OC)OC)([C@H]3[C@@H]52)[C@H]41 104288861 YFVHONRKYHJCFE-XCAUUNCSSA-N 418.530 2.303 0 40 HEAB CCN1CCN(C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)CC1 113936353 LQSYQYXTFIGBIR-UHFFFAOYSA-N 417.531 2.298 0 40 HEAB Cc1cccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 222665966 ZZKADBPJKBZCTR-HNNXBMFYSA-N 404.488 2.410 0 40 HEAB COc1cc(NC(=O)Nc2cnc(N3CCOCC3)nc2N(C)C)cc(OC)c1 224147158 VKFNOWKGORZGGK-UHFFFAOYSA-N 402.455 2.040 0 40 HEAB COCc1cccc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)c1 225187873 GGBAZILZDDLESD-UHFFFAOYSA-N 404.444 2.296 0 40 HEAB COCc1c(C(=O)NCc2cccc([C@@H]3NC(=O)N[C@H]4OCCC[C@H]43)c2)noc1C 257240167 HSISXJAYQTYGEM-KNBMTAEXSA-N 414.462 2.166 0 40 HEAB COc1ccc(N([C@@H](C)C(=O)Nc2cccc(NC(C)=O)c2)S(C)(=O)=O)cc1 408604794 IGOQEJVFAMDINN-ZDUSSCGKSA-N 405.476 2.447 0 40 HEAB CCOc1ccc(S(=O)(=O)NCc2ccccc2CN2CC[C@@H](O)C2)c(C)c1 541912454 MSCCQEXKSULSBU-LJQANCHMSA-N 404.532 2.439 0 40 HEAB NS(=O)(=O)c1ccc(O)c(NC(=O)[C@@H]2[C@H]3Cc4ccc(Br)cc4[C@@H]32)c1 1137775210 SVCWTCNKKFPTPW-VBNZEHGJSA-N 423.288 2.327 0 40 HEAB CCOc1ccc2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3ccc(C)cc3)cc2c1 918591 JFTGMCYLEGMDRG-UHFFFAOYSA-N 416.499 2.418 0 40 HEAB COc1ccc(-n2nnnc2SCC(=O)Nc2ccc(N(C)C)cc2)c(OC)c1 932220 YVPIDYVRMMWZMY-UHFFFAOYSA-N 414.491 2.476 0 40 HEAB Cc1sc2ncnc(SCC(=O)Nc3cc(C(N)=O)cc(C(N)=O)c3)c2c1C 3426604 XZBLAMKEEDRPBI-UHFFFAOYSA-N 415.500 2.237 0 40 HEAB O=C(NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1CC1 4519616 ZRVREPNHVGGEKD-HNNXBMFYSA-N 412.920 2.311 0 40 HEAB COC(=O)C1=C(CSc2nccn2C)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 4911448 AEEQVGPLSBBXMW-MRXNPFEDSA-N 418.475 2.011 0 40 HEAB Cc1ccccc1Cn1c(CN2C[C@@H](C)C[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C 4930074 VBJCGGSVJKDKAX-IYBDPMFKSA-N 409.534 2.268 0 40 HEAB Cc1ccc(C)c(Cn2c(CN3CCC[C@@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)c1 4930182 JMGIOHUQUPHXKR-MRXNPFEDSA-N 409.534 2.331 0 40 HEAB Cn1c(=O)n(C)c2cc(NC(=O)CCCN(c3ccccc3)S(C)(=O)=O)ccc21 4988606 DOMYHAYZYGNBRL-UHFFFAOYSA-N 416.503 2.062 0 40 HEAB COc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4cc(C)cc(C)c4)cnc32)cc1 5033290 FCHJAFIWPQBETD-UHFFFAOYSA-N 404.430 2.241 0 40 HEAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccccc3O[C@@H](C)C(=O)O)C2=O)o1 6175326 JXUXKOQVMARGDQ-HOXUKUGESA-N 414.370 2.011 0 40 HEAB CN(Cc1ccc2c(c1)OCCO2)C(=O)Cn1cnc2sc3c(c2c1=O)CCC3 7479465 KCXPUFUAIIQOBC-UHFFFAOYSA-N 411.483 2.377 0 40 HEAB C[C@@H](OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(N)=O 7764923 RUBOFVIHBAJQFP-KUHUBIRLSA-N 409.442 2.422 0 40 HEAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O 8502400 ZSKBWWPTAJYLQP-HSZRJFAPSA-N 422.485 2.168 0 40 HEAB COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)cc3C)c2N)cc1OC 9226922 QPGKEAYBLSANQX-UHFFFAOYSA-N 424.461 2.385 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cc1 10258807 FCCANYIOJVWAAF-UHFFFAOYSA-N 406.483 2.213 0 40 HEAB Cc1cc(-c2cnc(N3CCOCC3)nc2[C@H]2CCCN(c3ncccn3)C2)on1 12120189 CJUZHLFDSZUGLP-INIZCTEOSA-N 407.478 2.451 0 40 HEAB Cc1cc(NCCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c2ccccc2n1 12239427 MXBMREBZMAETPJ-UHFFFAOYSA-N 412.471 2.379 0 40 HEAB COc1cc(OC)cc([C@H](NS(=O)(=O)N2CCC(C)CC2)c2nccn2C)c1 12535822 JGOXPFGSKMKRPG-SFHVURJKSA-N 408.524 2.093 0 40 HEAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCC(=O)N1CCCC1 12670254 HXDHULDBWFFPFN-INIZCTEOSA-N 400.306 2.486 0 40 HEAB C[C@@H](C(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12803227 WFZRPIZBTKZHJR-AWEZNQCLSA-N 415.506 2.109 0 40 HEAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)[C@H](Cc1ccccc1)n1cnnn1 12905345 NHVYCBYZLKDMRW-NRFANRHFSA-N 418.501 2.399 0 40 HEAB O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2nc(-c3ccccc3)no2)CC1 12913359 ZEDFNWLMBFLYFV-UHFFFAOYSA-N 402.451 2.382 0 40 HEAB CCS(=O)(=O)N(CC(=O)Nc1cc(OC)ccc1OC)c1ccc2c(c1)OCO2 14399741 UKHNNZXZDZPNTI-UHFFFAOYSA-N 422.459 2.227 0 40 HEAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(OC)c1O 15052785 CQZXGWPKPDXPPE-GDNBJRDFSA-N 406.460 2.458 0 40 HEAB CCN(C(=O)[C@H](C)N(C)Cc1ccccc1Br)[C@@H]1CCS(=O)(=O)C1 16388677 VWNDJAHIZLLTDF-DZGCQCFKSA-N 417.369 2.305 0 40 HEAB Cc1ccc(CN(CCc2ccccc2)CC(=O)N[C@H]2CCS(=O)(=O)C2)s1 16397185 IDADHWKEOFWSRT-SFHVURJKSA-N 406.573 2.405 0 40 HEAB O=C(Cc1ccc(F)cc1)N1CCC(Cn2nnn(-c3cccs3)c2=O)CC1 19345006 TVFHSECXEZTLKF-UHFFFAOYSA-N 401.467 2.111 0 40 HEAB O=C(Cc1ccccc1)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)C2CCC2)C3)C1 19370104 RSGOJAAHKWWCJM-GOSISDBHSA-N 420.513 2.013 0 40 HEAB CNC(=O)[C@@]1(Cc2cc(-c3ccccc3C)no2)CCN(C(=O)c2nonc2C)C1 19703586 SNAFCSPDDCYXGB-OAQYLSRUSA-N 409.446 2.162 0 40 HEAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)cc1 20006396 DKEHGDVWYNAMCF-OAHLLOKOSA-N 415.515 2.416 0 40 HEAB CN(C)[C@H](CNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccsc1 25329116 JNGPFHZANKXHDS-DOTOQJQBSA-N 415.515 2.291 0 40 HEAB COCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OC(=O)c2ccco2)cc1 26841116 RSDOYSOCYPNBRX-KRWDZBQOSA-N 416.455 2.481 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc4ccccn34)CC2)cc1C 30712959 KGVWKDLFVQWGED-UHFFFAOYSA-N 413.503 2.386 0 40 HEAB COC(=O)c1cccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 30946566 VBHPPNCRWLKWPA-INIZCTEOSA-N 424.862 2.292 0 40 HEAB O=CN1CCN([C@H](C(=O)O)c2cn(Cc3ccccc3)c3ccc(C(=O)O)cc23)CC1 36357488 DBNWNJUUXRFVCY-NRFANRHFSA-N 421.453 2.288 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H]1CC(c2cccc(F)c2)=NO1 40088076 AHPVZOXSGPNCFX-GOSISDBHSA-N 421.450 2.216 0 40 HEAB CSc1cc(C(=O)O)ccc1NS(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1 45712700 NAYAHGUJUFCUGF-UHFFFAOYSA-N 409.489 2.472 0 40 HEAB COc1ccc(Nc2cc(C)nc(NCCNC(=O)COc3nccc(C)n3)n2)cc1 56907067 PLPMHSOXKVJCQL-UHFFFAOYSA-N 423.477 2.243 0 40 HEAB CCOc1ccc(-n2ccn(CC(=O)Nc3cccnc3Cl)c(=O)c2=O)cc1 67256187 BEWMKGROODPSLF-UHFFFAOYSA-N 400.822 2.085 0 40 HEAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)CN1CCCC1=O 69351743 PEXINZJHNWEANJ-XJKSGUPXSA-N 407.898 2.080 0 40 HEAB Cc1ccc(S(=O)(=O)NC[C@@H](NC(=O)c2cnn(C)c2)c2ccccc2)c(C)c1 72297589 AVDSFXNTRPNXRN-LJQANCHMSA-N 412.515 2.487 0 40 HEAB COCCNC(=O)CN1N=C(c2ccc(F)cc2)Cn2c(cc3ccccc32)C1=O 72334572 WLHNKJISYRJDEG-UHFFFAOYSA-N 408.433 2.403 0 40 HEAB CC(=O)Oc1ccc(CN2CCc3c(O)nc(N4C[C@H](C)O[C@H](C)C4)nc3C2)cc1 72347308 MBAIQLJQYZEILF-GASCZTMLSA-N 412.490 2.279 0 40 HEAB Cc1cccc(NC(=O)CNC(=O)N2CCN(c3nsc4ccccc34)CC2)n1 72402027 QEXGBQUACKRWAG-UHFFFAOYSA-N 410.503 2.470 0 40 HEAB COC(=O)[C@]1(C)CCN(c2cc(C)nc([C@@H](C)N3CC[C@@](C)(C(=O)OC)C3)n2)C1 95452723 KCUYWGSOUPXUCI-IPHXSNPTSA-N 404.511 2.120 0 40 HEAB CNC(=O)N1CCC2(CC1)O[C@@H](C(=O)Nc1cccc(Cl)c1)Cn1ccnc12 96262982 BHVIZUWVPBDKME-OAHLLOKOSA-N 403.870 2.205 0 40 HEAB O=c1ccc(C2CC2)nn1CC1(O)C[C@H]2CC[C@H](C1)N2Cc1ccc2c(c1)OCCO2 100738347 FPDBNVBGLJFXDQ-RTBURBONSA-N 423.513 2.450 0 40 HEAB COc1cc2c(cc1OC)CN([C@H]1CC(=O)N(c3ccc(NC(C)=O)cc3)C1=O)CC2 102332066 PWXKPOSKJYWHLA-IBGZPJMESA-N 423.469 2.352 0 40 HEAB O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCc1nc(-c2ccc(Cl)cc2)no1 102785259 CHQOFRUSHZHYDV-GJZGRUSLSA-N 414.849 2.348 0 40 HEAB COc1ccccc1[C@H](C)NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2ccccc2O1 223291853 RHNUGZMLHNBJQR-LIRRHRJNSA-N 404.488 2.490 0 40 HEAB CC(=O)N1CCc2cc(NC(=O)[C@H]3[C@@H]4C(=O)N(C5CCCC5)C[C@@]45C=C[C@H]3O5)ccc21 247913649 FDFFYJSHTCQGFX-CTVDGRRTSA-N 421.497 2.259 0 40 HEAB Cc1nonc1CNC(=O)C[C@@H]1CCCN(C(=O)c2cc(C)n(-c3ccccc3)n2)C1 257305905 SSAPDBALCFSOKU-KRWDZBQOSA-N 422.489 2.431 0 40 HEAB CC(C)n1cnc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccccc3)CC2)c1 390829931 HPAGTZZCCNRDPF-UHFFFAOYSA-N 411.549 2.232 0 40 HEAB COc1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC 409389339 HFONXWXNOJVCJW-GFCCVEGCSA-N 424.475 2.027 0 40 HEAB COc1ccc(Cl)cc1N(C)S(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2 510121771 XZFWUVNQKONCJB-UHFFFAOYSA-N 409.851 2.454 0 40 HEAB Cc1nc(CCNC(=O)C[C@@H]2OC[C@H]3CN(Cc4cccc(F)c4F)CC[C@@H]23)no1 1565550485 BROABRQWEXHFCZ-NUJGCVRESA-N 420.460 2.242 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCC(Cn2cnc3cc(F)ccc3c2=O)CC1 1888913997 UXPJTIXRDFSUOG-UHFFFAOYSA-N 420.466 2.241 0 40 HEAB CCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 902476 MFJJOFBNSVYKLP-UHFFFAOYSA-N 418.471 2.137 0 40 HEAB Cc1cc(C)cc(N2CN=c3s/c(=C4\C(=O)Nc5ccc(Cl)cc54)c(=O)n3C2)c1 2253162 MEZXXMUUXWPUKN-ZCXUNETKSA-N 424.913 2.386 0 40 HEAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N2CCCc3ccccc32)C1=O 3412476 IORWOXSWCJFYOS-HSZRJFAPSA-N 421.453 2.204 0 40 HEAB COCCn1c(C)c(C)n2c3c(=O)n(Cc4cccc(Cl)c4)c(=O)n(C)c3nc12 4386543 CTSAKQJVZTUGKF-UHFFFAOYSA-N 415.881 2.114 0 40 HEAB CCCn1c(N)c(C(=O)CSc2nc(C)nc3sc(C)c(C)c23)c(=O)[nH]c1=O 5230863 BZENUSXXRVXGCQ-UHFFFAOYSA-N 419.532 2.434 0 40 HEAB COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](CO)[C@@H]2CO)cc(OC)c1O 5410561 ZDVZKBOFCHOPLM-SUNYJGFJSA-N 420.458 2.037 0 40 HEAB biogenic,in-vitro COc1ccc(OC)c(-c2nnc(NC(=O)[C@H](C)Sc3nncn3C)s2)c1 6529067 QQGCCQHNMQAFQE-VIFPVBQESA-N 406.493 2.470 0 40 HEAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 7278386 VPMIYOQTRVHYCD-QHCPKHFHSA-N 421.453 2.157 0 40 HEAB CC1CCN(C(=S)SCC(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)CC1 7616525 UDZATJIQDXMCEV-ZDUSSCGKSA-N 423.560 2.406 0 40 HEAB C[C@H]1Oc2ccc(NC(=O)CNC(=O)c3ccccc3OC(F)F)cc2NC1=O 8015339 KGQLTYWVONUZNS-SNVBAGLBSA-N 405.357 2.376 0 40 HEAB Cc1cc2ccccc2n1CC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 9221393 MFFHLXHDNRKZJS-JOCHJYFZSA-N 419.481 2.461 0 40 HEAB CCOc1ccc(N(CC(=O)NCCN(C)C)S(=O)(=O)c2ccc(F)cc2)cc1 10111622 VBLJOVAGVKVFCK-UHFFFAOYSA-N 423.510 2.098 0 40 HEAB C[C@@H](C(=O)N1CCC2(CC1)NC(=O)c1ccccc1O2)c1n[nH]c(=O)c2ccccc12 12183539 QPCKGCJPIZFVBD-CQSZACIVSA-N 418.453 2.168 0 40 HEAB COC(=O)[C@H]1c2sc(=O)[nH]c2S[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 12580362 NENBHCDKYAJCPI-KKZNHRDASA-N 410.860 2.010 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2ccc(CO)cc2)NC(=O)N[C@H]1c1cccs1 12940390 UKPPPIPRCSZHMW-KRWDZBQOSA-N 416.455 2.269 0 40 HEAB CN(C)S(=O)(=O)c1ccc2nnn(OCc3coc(-c4ccc(F)cc4)n3)c2c1 12952290 VKXCZWDPRKLBFC-UHFFFAOYSA-N 417.422 2.105 0 40 HEAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)c3ccco3)cc2)C1 13041030 CLHYMHFEJNMWJX-OAHLLOKOSA-N 419.503 2.459 0 40 HEAB COc1ccc(C(=O)OCc2nnc(C)o2)cc1S(=O)(=O)N1CCCC[C@H]1C 14236933 MTUBYXIQZFCOAT-GFCCVEGCSA-N 409.464 2.307 0 40 HEAB CN(C)C(=O)CSc1ccccc1C(=O)N1CCN(C(=O)c2ccco2)CC1 14242413 KVZDHMQCVQUDIK-UHFFFAOYSA-N 401.488 2.058 0 40 HEAB COc1cccc(/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)c1OC 16733084 JOMGXUBPLQAMLP-BOPFTXTBSA-N 423.450 2.308 0 40 HEAB CNc1nc([C@H]2CCCN2C(=O)c2sc(C)nc2C)nc2c1CCN(C(C)=O)C2 19707276 IRYFYWWDNYAXAG-MRXNPFEDSA-N 414.535 2.474 0 40 HEAB CC1(C)CS(=O)(=O)N(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)C1=O 19797415 ILUFTQFMEFEEAS-UHFFFAOYSA-N 416.455 2.048 0 40 HEAB Cn1c(=O)n(C)c2cc(NC(=O)c3ccc(NS(C)(=O)=O)c(Cl)c3)ccc21 20104912 MTWKINSRNBEXIS-UHFFFAOYSA-N 408.867 2.154 0 40 HEAB COCC(=O)N[C@H]1C[C@@H](c2nc(-c3ccc(OC(F)(F)F)cc3)no2)N(C)C1 20464071 XQJXPVFUGBNMGJ-AAEUAGOBSA-N 400.357 2.143 0 40 HEAB biogenic,in-vitro COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccccc2O)cc1OC 20723475 KHQDAAAYDASHGF-UHFFFAOYSA-N 407.426 2.418 0 40 HEAB COc1cccc([C@@H](CNS(=O)(=O)c2ccc(F)cc2C)N2CCOCC2)c1 23108034 YZHJYSMJKMHEKL-LJQANCHMSA-N 408.495 2.495 0 40 HEAB COc1cc(S(=O)(=O)N2CCN(Cc3cccs3)CC2)ccc1NC(C)=O 23819284 UFNZIWLAKUDHLI-UHFFFAOYSA-N 409.533 2.222 0 40 HEAB CCOC(=O)[C@@H]1Sc2nnc(C(F)(F)F)n2N[C@H]1c1ccc2c(c1)OCO2 27300846 XCLJAOSBWBVWPV-WDEREUQCSA-N 402.354 2.348 0 40 HEAB O=C(CNC(=O)NCc1ccc(CN2CCOCC2)cc1)Nc1ccc(F)c(F)c1 27364285 NYANXLSYJIKVJU-UHFFFAOYSA-N 418.444 2.235 0 40 HEAB CCCCCCC(=O)CCCCCC/C=C/C[C@H](O)[C@@H](O)[C@](N)(CO)C(=O)O 27643794 ZZIKIHCNFWXKDY-DIUYBFIGSA-N 401.544 2.309 0 40 HEAB biogenic CCOc1cc2c(cc1CNC(=O)c1ccccc1CN1C(=O)CNC1=O)O[C@@H](C)C2 29029986 FPSZISXTFDPAGN-AWEZNQCLSA-N 423.469 2.391 0 40 HEAB O=C(CNC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)NCc1ccccc1Cl 32102029 NVUJEHRLQREXEC-CQSZACIVSA-N 403.841 2.265 0 40 HEAB CC(C)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)c1 32759785 DJAZYMROFUIYEE-UHFFFAOYSA-N 401.488 2.183 0 40 HEAB CCOc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 34857712 KVMNGJXVUXEKKJ-UHFFFAOYSA-N 417.531 2.339 0 40 HEAB COC(=O)c1ccc(OCc2nnc3n(C)c(=O)c4cc(C)ccc4n23)c(OC)c1 42151925 YTANCMXAHXYFEL-UHFFFAOYSA-N 408.414 2.264 0 40 HEAB Cc1cccc(CN2N=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(C)cc32)c1 49402740 VFCVKVDOUAWARV-UHFFFAOYSA-N 413.499 2.270 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCc1ccccc1C 54093193 PXRQUWOZKKKKCA-PXNSSMCTSA-N 423.556 2.041 0 40 HEAB NC(=O)CCN(C(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1 58315350 RECUUVGIHWFNOD-UHFFFAOYSA-N 419.478 2.132 0 40 HEAB C[C@@H](CNC(=O)c1ccc(S(N)(=O)=O)c(Br)c1)Oc1ccccc1 89901213 BJEZSOCUDQSKIR-NSHDSACASA-N 413.293 2.294 0 40 HEAB Cc1nn(C)c(C)c1CN(C(=O)CN1C(=O)[C@H]2CC[C@](C)(C1=O)C2(C)C)C1CC1 100773295 LJQHKXMZMBEAGW-VGOFRKELSA-N 400.523 2.339 0 40 HEAB Cc1ccc(S(=O)(=O)N2CC[C@@]3(C[C@H]3C(=O)NCc3cccnc3)C2)cc1F 107233468 GEQARORJHWLDJN-FXAWDEMLSA-N 403.479 2.246 0 40 HEAB CCS(=O)(=O)N(CC(=O)N[C@@H](C)c1ccccc1OC)c1ccc2c(c1)OCO2 223078998 IXQUSFMJAXOMLT-AWEZNQCLSA-N 420.487 2.457 0 40 HEAB Cn1c(=O)sc2cc(NC(=O)CN(c3ccccc3F)S(C)(=O)=O)ccc21 225029206 KLISBUGBGDRVAN-UHFFFAOYSA-N 409.464 2.144 0 40 HEAB COC(=O)c1ccc(C)c(NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)c1 225874176 WRFKVENEJVBIIJ-UHFFFAOYSA-N 408.451 2.321 0 40 HEAB CN(C)c1ncc(CN2CCO[C@H](c3cccc(-c4ccc(C(N)=O)cc4)n3)C2)cn1 257244520 ILSRTLOZNZIKFH-NRFANRHFSA-N 418.501 2.277 0 40 HEAB CCOCC(=O)N1C[C@@H](c2ccnn2C)[C@@]2(CCCN(Cc3ccccc3)C2=O)C1 306135661 OXCMGDYNMITXDN-WMZHIEFXSA-N 410.518 2.191 0 40 HEAB Cc1ccc(CNC(=O)[C@H]2CN(C)CC3(CCN(Cc4cccnc4)CC3)O2)cc1 306142507 XBDDGWADJYUSQO-JOCHJYFZSA-N 408.546 2.372 0 40 HEAB COC(=O)CN1C(=O)N/C(=C/c2cccn2-c2ccc(Br)cc2)C1=O 408549826 ZVKFEJUKGAAPHE-NTEUORMPSA-N 404.220 2.306 0 40 HEAB C[C@H](Oc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)C(=O)N1CCOCC1 408586684 AXROQDVXYHFOOQ-KRWDZBQOSA-N 418.515 2.133 0 40 HEAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2O[C@@H](C)C(=O)O)C1=O 409230302 BUVRPMLCTZTXBO-OANFAPKHSA-N 409.416 2.145 0 40 HEAB CC(C)(C)c1ccc(OC[C@H]2CCN(C(=O)Cn3cnc4ccccc4c3=O)C2)nn1 1888906355 SFMZHWZKVWWZDR-INIZCTEOSA-N 421.501 2.412 0 40 HEAB CCc1nnc2ccc(N3C[C@H]4CN(C(=O)Cc5ccc(Cl)cc5)C[C@H]4C3)nn12 1888918280 GEYORBAIDVHYDQ-IYBDPMFKSA-N 410.909 2.477 0 40 HEAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N2CCCc3ccccc32)C1=O 3412479 IORWOXSWCJFYOS-QHCPKHFHSA-N 421.453 2.204 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)c2ccc3c(c2)OCO3)cc1 4569358 UXIOONVNTCLDQK-INIZCTEOSA-N 402.472 2.307 0 40 HEAB COCCC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccc(NC(C)=O)cc3)ccc(=O)n1C2 5437790 OJLJRZNNXUSERX-FUHWJXTLSA-N 409.486 2.456 0 40 HEAB biogenic,in-vitro CCNC(=O)OCCN(CCOC(=O)NCC)CCc1cccc(OC)c1OC 5650411 DMTROEWRTLJUEJ-UHFFFAOYSA-N 411.499 2.041 0 40 HEAB COC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C(=O)OC)cc2)cc1Cl 6362092 FUEVKQMHHOZRLM-UHFFFAOYSA-N 413.835 2.479 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)o2)cc1 6558364 UFEAEGJWWFJVHY-UHFFFAOYSA-N 408.436 2.254 0 40 HEAB CCOC(=O)CSc1nc2ccc(Br)cc2c(=O)n1CCOC 7136923 VBCLYHAEUDJZPX-UHFFFAOYSA-N 401.282 2.461 0 40 HEAB CC(=O)NCc1ccc(C(=O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)s1 7426009 QXURDQQUHAAGSO-UHFFFAOYSA-N 407.455 2.163 0 40 HEAB C[C@@H](NC(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O)c1cc2ccccc2o1 7555307 OHMPZSNIYIRQDX-CYBMUJFWSA-N 413.430 2.018 0 40 HEAB COc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 8164730 RIULGAYBJFKNRJ-FMIVXFBMSA-N 400.500 2.383 0 40 HEAB CSCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@H]12 8296762 RKAWAXHGHVJNQO-RDJZCZTQSA-N 401.513 2.430 0 40 HEAB biogenic,in-vitro COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N([C@H](C)C(=O)NC3CC3)C2=O)cc1 8328139 PKHSYIHRHKXZNC-CQSZACIVSA-N 423.469 2.166 0 40 HEAB CC[C@@H](C)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)OC 8345798 MIGSWGMUYBVDTN-CRAIPNDOSA-N 410.536 2.100 0 40 HEAB CC[C@@H](C)[C@@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)C(=O)OC 8345807 SCDGHYKVARRGTI-CXAGYDPISA-N 416.565 2.169 0 40 HEAB COC(=O)c1ccccc1NCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 8710517 UYPNAZWRITZUCH-UHFFFAOYSA-N 417.487 2.308 0 40 HEAB CC(C)c1ccc(/C=C2\SC(=O)N(CC(=O)N[C@@H]3CCS(=O)(=O)C3)C2=O)cc1 9348350 TWZWDEXADVFOTP-AVIKPIRVSA-N 422.528 2.150 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@@H](c2ccccc2OC)n2nnnc2N1 10232039 HVPDJVBZXFLLFL-QGZVFWFLSA-N 409.377 2.146 0 40 HEAB O=C(C[C@H]1CCS(=O)(=O)C1)N1Cc2cc(Cl)ccc2OC2(CCOCC2)C1 12122044 HCBIXSKOXKPUGT-CQSZACIVSA-N 413.923 2.435 0 40 HEAB CC[C@@H](Cn1nc(-c2cccs2)ccc1=O)NC(=O)Cn1nnc2ccccc21 12276165 NEUKVMSGPJUDJR-AWEZNQCLSA-N 408.487 2.312 0 40 HEAB CC(=O)Nc1cccc(NC(=O)C(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)c1 12342526 UXNQXKXCBRWIKD-UHFFFAOYSA-N 406.442 2.448 0 40 HEAB O=C(O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)ccc1F 12552344 GTIRKNULMSLIBH-LBPRGKRZSA-N 422.434 2.234 0 40 HEAB CC(=O)N1C[C@H](C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)Oc2ccccc21 12593783 FKJRDGZERDDQTD-OAQYLSRUSA-N 420.469 2.307 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)N(C)[C@@H](C)c1ccc(S(C)(=O)=O)cc1 12996548 PIGDJZKMPRSMGE-NSHDSACASA-N 417.530 2.320 0 40 HEAB CCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CCN(C(=O)OCC)CC1 13719990 GVAMVOOZXNUGKN-KRWDZBQOSA-N 400.479 2.367 0 40 HEAB CCCCN(C(=O)COC(=O)CSc1ccccc1F)[C@@H]1CCS(=O)(=O)C1 14199781 RUQPULJNZSHDES-CQSZACIVSA-N 417.524 2.277 0 40 HEAB CC(C)(C)C(=O)NCCc1nc(N2CCOCC2)ncc1C(=O)Nc1ccccc1 19697280 YZOHWPTUJMMRLO-UHFFFAOYSA-N 411.506 2.270 0 40 HEAB O=C(c1sc2ncccc2c1[C@H]1CN(c2ncccn2)CCO1)N1CCOCC1 19702738 RXAZUTNXNSJGEX-OAHLLOKOSA-N 411.487 2.137 0 40 HEAB COc1cccc(CNC(=O)c2cnc([C@@H]3CCN(Cc4cnn(C)c4)C3)nc2C)c1 19753830 SUIACDBANOTBHC-LJQANCHMSA-N 420.517 2.447 0 40 HEAB COC(C)(C)C(=O)N1CC[C@@H](c2cc(C(=O)N3CCOCC3)c3ccccc3n2)C1 19761083 QIZRNOUGKAIWCL-MRXNPFEDSA-N 411.502 2.448 0 40 HEAB Cc1ncc(C(=O)NC2CCCCC2)c([C@H]2CCCCN2S(=O)(=O)N(C)C)n1 19766620 PIKGOVZJYNBYKT-QGZVFWFLSA-N 409.556 2.181 0 40 HEAB Cc1nn(C)c(C)c1CN1CCN(C(=O)Cn2nc(C(F)F)c(Cl)c2C)CC1 22438262 YKOLSZWSBUVEEJ-UHFFFAOYSA-N 414.888 2.477 0 40 HEAB COc1ccc(CCNC(=O)C[C@@H]2CSc3nc4c(c(=O)n32)CCC4)cc1OC 22768879 PXSZGUUXOLFOGI-CQSZACIVSA-N 415.515 2.145 0 40 HEAB O=C1C(=O)N(C2CCCC2)C(=O)N1CN1CCN(Cc2ccc(Cl)s2)CC1 22781972 KYHLOHRZKPWDPQ-UHFFFAOYSA-N 410.927 2.210 0 40 HEAB CCOC(=O)N1CCN([C@H](CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1 25571421 FJIYYMIBJIPFHV-HXUWFJFHSA-N 417.531 2.480 0 40 HEAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CN2CCN(c3ccccc3)CC2)C1=O 25747457 WWDBOGNLOYSKPO-QHCPKHFHSA-N 422.485 2.005 0 40 HEAB Cc1cc(C)n(C2=Nc3sc4c(c3[C@H](N3CCN(CCO)CC3)N2)CCCC4)n1 28286572 XWBVGXMOOFLJHO-IBGZPJMESA-N 414.579 2.188 0 40 HEAB COC(=O)[C@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@H]1c1cccc(OC)c1 32124517 MELGKIISZCKDQQ-FUHWJXTLSA-N 418.519 2.370 0 40 HEAB biogenic Cc1ccccc1[C@H](CC(=O)NCCNC(=O)c1ccc(Cl)cc1)NC(N)=O 32796286 BLCGEXZIFSLBNR-KRWDZBQOSA-N 402.882 2.294 0 40 HEAB O=C(NCc1ccc(N2CCOCC2)nc1)c1ccc(NC(=O)c2ccccn2)cc1 32932274 AWNVSNIUPAWBIB-UHFFFAOYSA-N 417.469 2.496 0 40 HEAB COc1cccc(C(=O)COC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)c1 36783612 OEAVEEXNRGORBR-ZDUSSCGKSA-N 403.456 2.446 0 40 HEAB CC1CCN(S(=O)(=O)c2ccc3nn(Cc4ccccc4F)c(=O)n3c2)CC1 49407981 GXQCKQYAERXJOT-UHFFFAOYSA-N 404.467 2.104 0 40 HEAB CC(=O)Nc1ccc2c(COC(=O)[C@H]3CS[C@]4(C)CCC(=O)N34)cc(=O)oc2c1 57704278 PYHTWUJMHXCMPK-FOIQADDNSA-N 416.455 2.249 0 40 HEAB COCc1nc(C(=O)NS(=O)(=O)c2cc(Br)ccc2C)cs1 65041911 HKZLQEGNFNYDLR-UHFFFAOYSA-N 405.295 2.479 0 40 HEAB O=C(NCC1CCN(c2cnccn2)CC1)C(=O)Nc1cccc(C(F)(F)F)c1 70898644 WVBVFPLKFLCOTM-UHFFFAOYSA-N 407.396 2.467 0 40 HEAB CCn1nc(C)c(NC(=O)CN2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2N3)c1C 72325924 YFKRMBCYLVKKER-JOCHJYFZSA-N 424.505 2.023 0 40 HEAB COc1ccccc1NC(=O)c1cnc([C@@H]2CCN(C(=O)c3ccnn3C)C2)nc1C 72351964 SIQDJPOZNCTQLQ-OAHLLOKOSA-N 420.473 2.409 0 40 HEAB O=C1[C@@H]2C[C@@H](CN2C(=O)c2cnccn2)Oc2ccccc2N1Cc1ccccn1 96111684 ATOFUVHRFWMMMQ-LPHOPBHVSA-N 401.426 2.081 0 40 HEAB biogenic,in-vitro COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1cccs1)N1c3ccccc3C=C[C@H]21 101471226 CSEZIKXGSARMAM-OWYHZJEWSA-N 408.479 2.463 0 40 HEAB O=C(CCN1C(=O)c2ccccc2S1(=O)=O)NCCSCc1ccccc1F 219666576 JROXSWBZVBHHNO-UHFFFAOYSA-N 422.503 2.410 0 40 HEAB Cc1ccc(C)c(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccc(C)cc3O2)c1 224026034 AODIORJYSCDCMG-FQEVSTJZSA-N 418.515 2.334 0 40 HEAB CCOC(=O)c1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)c1 224444790 VPCUVHSAODPIOR-UHFFFAOYSA-N 420.487 2.440 0 40 HEAB CCCNC(=O)c1cc2c(CNC(=O)c3ccc4c(c3)OCO4)nn(C)c2s1 306126100 DMXXQKBESDQHRP-UHFFFAOYSA-N 400.460 2.433 0 40 HEAB CCOCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccc(OC)cc1 408710077 NSWYPVIVQMLLLW-UHFFFAOYSA-N 413.474 2.107 0 40 HEAB O=C(Nc1cccc(-c2nnco2)c1)c1cccc(CN2CCS(=O)(=O)CC2)c1 523729007 SCAZGMJDDDFLKY-UHFFFAOYSA-N 412.471 2.219 0 40 HEAB O=C1NCCN(S(=O)(=O)c2c[nH]c3ncccc23)[C@H]1c1ccc(C(F)(F)F)cc1 534635396 VKAOXDIJRFUSFL-HNNXBMFYSA-N 424.404 2.444 0 40 HEAB NC(=O)c1ccc(CN(C(=O)CNC(=O)c2cc3ccccc3[nH]2)C2CC2)c(F)c1 552813336 NSIMYSYYSFIAKG-UHFFFAOYSA-N 408.433 2.327 0 40 HEAB CC[C@H](C)CN1C[C@H]2C(=O)NC3(CCN(C(=O)Cc4ccc(F)cc4)CC3)[C@H]2C1 585106125 OHOYIKYSHVDOJG-DBVUQKKJSA-N 401.526 2.453 0 40 HEAB O=C1c2ccccc2C(=O)N1CCCN1CCN(c2cc(C(F)(F)F)ncn2)CC1 1848557208 DWLFNKZHLHIXNT-UHFFFAOYSA-N 419.407 2.304 0 40 HEAB CC(C)c1nccc(N2CCN(c3ncnc4c3ncn4C[C@H]3CCCO3)CC2)n1 1888909710 NWGFZDVSPZGPHX-MRXNPFEDSA-N 408.510 2.245 0 40 HEAB CCc1nc(N2C[C@H]3CN(C(=O)c4cnc5ccccc5n4)C[C@H]3C2)nc(O)c1F 1888920877 YEOCGXAVBAOPHC-BETUJISGSA-N 408.437 2.035 0 40 HEAB COc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4cccc(OC)c4)cnc32)cc1 1330758 MDJKQCOUCUEHIG-UHFFFAOYSA-N 405.414 2.238 0 40 HEAB CCc1ccccc1NC(=O)CN(C)C(=O)CN1C(=O)NC2(CCCCCC2)C1=O 3458185 HMHZXZYBWCKSIC-UHFFFAOYSA-N 414.506 2.291 0 40 HEAB O=C(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3557137 UDUBTQPECQPNSR-RMKNXTFCSA-N 414.483 2.004 0 40 HEAB COCCN(CC(=O)NC1CCCCC1)C(=O)CCCC(=O)Nc1ccccn1 4240874 XJOPZFSAXOVVHD-UHFFFAOYSA-N 404.511 2.114 0 40 HEAB CCc1nnc(NC(=O)c2ccc(S(=O)(=O)NCc3cccnc3)cc2)s1 4241997 DDVWJKGAVKZDLD-UHFFFAOYSA-N 403.489 2.226 0 40 HEAB CCS(=O)(=O)Nc1cc2c(C(C)=O)c(C)n(S(=O)(=O)CC)c2cc1OC 4945017 PAQRAQQENUIEHY-UHFFFAOYSA-N 402.494 2.120 0 40 HEAB Cc1cc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n(-c2nc3c(c(=O)[nH]2)CCC3)n1 7422861 RLMRLUULFLHYQB-SOFGYWHQSA-N 405.414 2.133 0 40 HEAB CCOc1cc2c(cc1CNC(=O)CCN1C(=O)NC3(CCCC3)C1=O)O[C@H](C)C2 8273385 UVIRKDSFRYLOJH-CQSZACIVSA-N 415.490 2.280 0 40 HEAB COCCCN(C(=O)Nc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8328557 WWERSPDGCBFKJG-UHFFFAOYSA-N 423.473 2.242 0 40 HEAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cc(C)cc(C)c2)c(=O)[nH]c1=O 8491252 AGGHWCAIILGQIC-UHFFFAOYSA-N 422.485 2.229 0 40 HEAB COc1ccccc1CNC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 8873639 IIXVHVZZJBKYGD-KRWDZBQOSA-N 410.879 2.192 0 40 HEAB COc1ccc(N2C[C@H](CNS(=O)(=O)c3cc(OC)ccc3OC)CC2=O)cc1 9035761 FJWWVETXVKGOEX-AWEZNQCLSA-N 420.487 2.044 0 40 HEAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(N2CCOCC2)cc1 9221417 FDHFPOAQESYJJD-UHFFFAOYSA-N 400.479 2.107 0 40 HEAB COc1ccc(C2=NC3(CCN(CC(=O)Nc4ccc(F)cc4)CC3)NC2=O)cc1 9526793 BIURCHLQPLKJJO-UHFFFAOYSA-N 410.449 2.184 0 40 HEAB C[C@H]1CCCC[C@@H]1NC(=O)CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 9531189 WQEOLZRKYHJONI-BPUTZDHNSA-N 401.463 2.311 0 40 HEAB Cc1cc(C)c(CNC(=O)[C@@H](NS(=O)(=O)c2ccc(C)c(C)c2)C(C)C)c(=O)[nH]1 10457973 YIDLQWWINAYCON-IBGZPJMESA-N 419.547 2.228 0 40 HEAB CC1(C)Cc2c(sc3c2c2nc(-c4cccs4)nn2c(=O)n3CC(N)=O)CO1 12322971 DIYQIYDUTJPRGJ-UHFFFAOYSA-N 415.500 2.171 0 40 HEAB Cc1cccc(CC(=O)N[C@H](C)C(=O)N2Cc3ccccc3OC[C@H]2CN(C)C)c1 12366236 HHYFYPIZSRFJHT-WIYYLYMNSA-N 409.530 2.394 0 40 HEAB O=C(c1cccc(Cl)c1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 12390324 IUPODJGBNYXWSW-UHFFFAOYSA-N 422.919 2.491 0 40 HEAB COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@@H](c1ccccc1Cl)N(C)C 12764906 BTRVVHIBTNMHBK-INIZCTEOSA-N 411.911 2.029 0 40 HEAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1ccc(Cl)cc1F 12796326 HXZUDCAJJQKRBD-UHFFFAOYSA-N 412.870 2.430 0 40 HEAB C[C@@H](OC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)N1c2ccccc2C[C@H]1C 12855289 GHMSOEBDYNJHEW-HUUCEWRRSA-N 405.454 2.386 0 40 HEAB CCn1c(=O)c(C)nc2cc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)ccc21 12973927 CWHHFRXNNGRIPG-ZDUSSCGKSA-N 422.441 2.008 0 40 HEAB CNC(=O)c1cccc(NC(=O)Cn2c(=O)c(C(F)(F)F)nc3ccccc32)c1 12974547 ALXQUMVARDEJPE-UHFFFAOYSA-N 404.348 2.414 0 40 HEAB O=C(NCCSc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 17370934 ZJOHJYHPLAWQCN-UHFFFAOYSA-N 406.529 2.230 0 40 HEAB Cc1nc([C@H]2CCCN(C(=O)CO)C2)nc2c1CCC(=O)N2CCCc1ccccc1 19741592 YBPOWVJKGFHPRE-IBGZPJMESA-N 422.529 2.395 0 40 HEAB COc1ccc(C(=O)Nc2nnc(C3CC3)s2)cc1S(=O)(=O)N1CCCC1 22738492 AMJQAWSXHYBTHN-UHFFFAOYSA-N 408.505 2.461 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nnc(C3CC3)s2)cc1 22738743 MWBRCEGROQFTRN-AWEZNQCLSA-N 408.505 2.216 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1CCN(Cc2ccccc2)CC1 23127432 WBWMVSXRWLOAQW-UHFFFAOYSA-N 409.486 2.060 0 40 HEAB CC(=O)CCc1ccc(OC[C@@H](O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)cc1 23389463 VMWVKTKUYYAMTH-SFHVURJKSA-N 409.486 2.316 0 40 HEAB COc1ccc(S(=O)(=O)NCCC(=O)N[C@@H]2CCOc3ccccc32)cc1OC 23646963 XGDGAIDGZRQEJY-MRXNPFEDSA-N 420.487 2.012 0 40 HEAB CC(C)n1nnnc1SCCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 24836574 ZINQJFTZNZCJOC-UHFFFAOYSA-N 424.552 2.159 0 40 HEAB NS(=O)(=O)c1ccc(OCCOC(=O)CCC(=O)c2ccc3c(c2)CCC3)cc1 27755154 FEGHTVZLADOERT-UHFFFAOYSA-N 417.483 2.408 0 40 HEAB Cc1nn(C)c2ncc(NC(=O)CNC(=O)c3ccccc3Br)cc12 30805035 WGDAQIKVWRHIIT-UHFFFAOYSA-N 402.252 2.408 0 40 HEAB O=C(Cc1csc(-c2ccco2)n1)NCC(=O)N1CCN(Cc2ccccc2)CC1 69435385 OVSOYYDDMIYGIF-UHFFFAOYSA-N 424.526 2.406 0 40 HEAB CCN1c2ncccc2C(=O)NC12CCN(C(=O)c1ccc3c(c1)nc(C)n3C)CC2 72347099 LVDAJKUCNXKWFQ-UHFFFAOYSA-N 418.501 2.479 0 40 HEAB CC(C)CN1C[C@@H](C(=O)Nc2ccc(-n3cc(Br)cn3)nc2)CC1=O 72400564 UZJHEYRBMKAQPH-LBPRGKRZSA-N 406.284 2.473 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1C 89502439 ODZVWFUQIHKZRD-UHFFFAOYSA-N 407.467 2.120 0 40 HEAB Cc1ccc(CC(=O)N2CCC[C@@]3(CC(C(=O)NCc4cccnc4)=NO3)C2)cc1 96225079 GKPJWWCFANMYQT-HSZRJFAPSA-N 406.486 2.386 0 40 HEAB COc1ccccc1NC(=O)/C=c1/s/c(=C/c2cccc(Cl)c2)c(=O)n1C 96765610 NXLYKOWOOAGVIW-UCXDMDGBSA-N 400.887 2.357 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)N2CCCN2[C@@H]3c2ccccc2OC)c(OC)c1 100170903 YDDREUOVQZNTFY-HBMCJLEFSA-N 423.469 2.248 0 40 HEAB CCOC(=O)[C@@H]1[C@@H](c2ccc(C(F)(F)F)cc2)NC(=O)N[C@@]1(O)C(F)(F)F 106213373 AKFKHWOUHZIMIU-CWSCBRNRSA-N 400.275 2.490 0 40 HEAB O=C(NCCCN1CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225534103 UBBDHIGZZBIPAF-QGZVFWFLSA-N 411.543 2.219 0 40 HEAB O=C1CN(C2CCN(S(=O)(=O)CCC(F)(F)F)CC2)C(=O)N1c1ccccc1 225822568 PWHBGFXTEZOSLZ-UHFFFAOYSA-N 419.425 2.202 0 40 HEAB COc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(C)(=O)=O)c(OC)c1 409023641 ABIKVTDHFQEBKQ-UHFFFAOYSA-N 406.460 2.311 0 40 HEAB Cc1ccc(OCC(=O)N2CCC3(CC2)CO[C@H](CN2CCC[C@H](O)C2)C3)cc1 585104836 UCSCGMGEPVRNBP-FPOVZHCZSA-N 402.535 2.228 0 40 HEAB COc1cccc2sc(N3CC(C(=O)N4CCN(c5ccccn5)CC4)C3)nc12 585251016 YZCKPIUKNIVUBK-UHFFFAOYSA-N 409.515 2.485 0 40 HEAB CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@@]32C(=O)C[C@H](O)[C@H](O)[C@H](O)CC1 585660659 PLGNVFSTPJUFKJ-DFRRPODUSA-N 419.562 2.128 0 40 HEAB biogenic,in-vitro Cc1nn(C(C)C)cc1C(=O)NCc1cccc(NC(=O)CCN2CCOCC2)c1 1125214289 QGKBWPFCLIFXIK-UHFFFAOYSA-N 413.522 2.363 0 40 HEAB O=C(C[C@@H]1C(=O)Nc2c(F)cccc21)N[C@@H](c1ccc(Cl)c(F)c1)c1nn[nH]n1 1138099624 BEYIKQLOQSVRST-BONVTDFDSA-N 418.791 2.463 0 40 HEAB Cc1nccc(N2CCC3(CC2)OC(=O)N2CCN(C(=O)Nc4ccccc4)C[C@@H]23)n1 1549160897 BSQZCMNZJMEUIF-GOSISDBHSA-N 422.489 2.493 0 40 HEAB CCOc1ccc(N([C@H](C)C(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 811718 GIPNFNOHHRCMER-CQSZACIVSA-N 420.487 2.285 0 40 HEAB COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCC2(CC1)OCCO2 2447126 INBRBEANUXDLIM-UHFFFAOYSA-N 407.854 2.385 0 40 HEAB C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1 3316954 NYYHIHUUAOPXOM-HOTGVXAUSA-N 408.520 2.132 0 40 HEAB COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC(C)(C)[C@H]1C(=O)NC[C@H]1CCCO1 4074111 ZEMOGYCHCQGORA-CYXMAGCYSA-N 406.504 2.347 0 40 HEAB biogenic CS(=O)(=O)N(CC(=O)NCCCn1ccnc1)Cc1ccc(Cl)c(Cl)c1 4937804 QTLAFUIEYHIPSK-UHFFFAOYSA-N 419.334 2.158 0 40 HEAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2cccc(F)c2)c(=O)[nH]c1=O 5605558 JWBVHESIOOJDMS-UHFFFAOYSA-N 400.410 2.498 0 40 HEAB O=C1S/C(=C\c2ccc3c(c2)OCO3)C(=O)N1CC(=O)N1CCCC[C@@H]1CCO 6661109 QEUWPWZIMOUAPG-AYCSXLNKSA-N 418.471 2.215 0 40 HEAB C[C@H]1CCCN(c2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2C)C1 7425813 PNFSUYXJCLYAHX-ZDUSSCGKSA-N 401.898 2.372 0 40 HEAB O=C(Cc1noc2ccccc12)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 7808074 KMKZYNMIUQJFLW-UHFFFAOYSA-N 403.435 2.043 0 40 HEAB CCCNC(=O)[C@H]1CN(S(=O)(=O)c2cccc(C(C)=O)c2)c2ccccc2O1 8167600 JIFKDENQVWOPGM-LJQANCHMSA-N 402.472 2.372 0 40 HEAB COc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc(F)c4)cnc32)cc1 9016642 PYJNEVHXHHDJRA-UHFFFAOYSA-N 421.432 2.219 0 40 HEAB CCn1cc([C@H]2C[C@H](C(=O)Nc3ccccc3SC)N(C)S(=O)(=O)N2)c(C)n1 12130371 GKZKFNYNFQSWHJ-HZPDHXFCSA-N 423.564 2.152 0 40 HEAB COc1ccc(CCNC(=O)c2cc(C3CC3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 12229904 KUTDPRQIZDFFAF-MRXNPFEDSA-N 403.504 2.101 0 40 HEAB CC(C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)NCCCO 12389688 QGJLLRHZPHDWDJ-KRWDZBQOSA-N 400.504 2.340 0 40 HEAB COc1ccc(N2C(=O)[C@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 12420795 BOESPHYEONFFIN-KEXUJGGDSA-N 421.428 2.266 0 40 HEAB Cc1ccc(Nc2nc(N)nc(CN3C(=O)C(=O)N(Cc4cccs4)C3=O)n2)cc1 12543891 KPILUYBUVPTQSU-UHFFFAOYSA-N 423.458 2.058 0 40 HEAB COc1cc(CN2Cc3ccccc3C[C@@H]2C(=O)N2CCC(C(N)=O)CC2)ccc1O 12628160 ZVWBDGJNFQTNNZ-HXUWFJFHSA-N 423.513 2.052 0 40 HEAB COc1ccc(OC)c(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1 13004842 BYNHFUUWXZTWTM-UHFFFAOYSA-N 413.835 2.044 0 40 HEAB CCCS(=O)(=O)N1CCC[C@@H]1C(=O)OCc1cc(=O)oc2cc(OC)ccc12 16452262 XOBZORDFTMZZDB-MRXNPFEDSA-N 409.460 2.049 0 40 HEAB O=C(CN(c1nc2ccccc2s1)S(=O)(=O)c1ccccc1)N1CCNC1=O 18597740 OQNORAKFJLFRLA-UHFFFAOYSA-N 416.484 2.043 0 40 HEAB C[C@@H]1CCCN(C(=O)CN2CC[C@@]3(CCC2=O)CNC(=O)c2ccccc2O3)[C@@H]1C 19496675 JZQKCDLFTMIKTI-QZMQVMSPSA-N 413.518 2.207 0 40 HEAB CC[C@H](C)C(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)c1ccncc1C)CC2 19499863 GFFIEXGKBWJXHP-LIRRHRJNSA-N 423.517 2.381 0 40 HEAB C[C@H](C(=O)Nc1ccc(Br)cc1)N1CCN(CC(=O)N2CCCC2)CC1 19670452 WAHSWMUPWGLCGV-OAHLLOKOSA-N 423.355 2.016 0 40 HEAB CC(C)Oc1ccc(CN2CCC3(CC2)NC(=O)N(C)C3=O)cc1Cn1ccnc1 19715779 VUTBNNXYLYZOOX-UHFFFAOYSA-N 411.506 2.235 0 40 HEAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(C)CC3)cc2c1 19972937 HVLYTLASTYZRKN-IBGZPJMESA-N 409.538 2.169 0 40 HEAB Cc1cc(CNC(=O)[C@H](C)NS(=O)(=O)c2ccc3c(c2)OCCCO3)ccc1F 25065905 RGZXYFDFIJYCOE-AWEZNQCLSA-N 422.478 2.279 0 40 HEAB COc1ccc2cc(CNC(=O)NC[C@H]([C@@H]3CCOC3)N3CCOCC3)ccc2c1 26308073 WOGZUUHKUHKUNQ-IFMALSPDSA-N 413.518 2.385 0 40 HEAB Cc1nn(C)c2c(=O)n(C(C)C)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)nc12 28556936 MUMAPQWJCJWGPS-UHFFFAOYSA-N 412.469 2.121 0 40 HEAB CN(C)c1ncccc1CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1 32688858 WIVOFCUSBLDICA-UHFFFAOYSA-N 412.515 2.286 0 40 HEAB Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCCCc3nc4ccccc4[nH]3)c(C)c12 32827607 XGKUWELBCVVLTP-UHFFFAOYSA-N 406.490 2.436 0 40 HEAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 35375520 LRBIMRVFMWSMMB-ITIYDSSPSA-N 419.481 2.154 0 40 HEAB Cn1cc(C(=O)N2CCOCC2)c(O)c1-c1nc2cc(NC(=O)C3CC3)ccc2n1C 36360884 BZEROLVRLYULKC-UHFFFAOYSA-N 423.473 2.105 0 40 HEAB Cc1noc2nc(-c3cnn(C)c3)cc(C(=O)N3CCN(Cc4ccccn4)CC3)c12 36619043 UDLVAHMJYNPZFQ-UHFFFAOYSA-N 417.473 2.285 0 40 HEAB COC(=O)c1cccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1C 38858245 YFTQMSGCQJZPTN-SFHVURJKSA-N 418.471 2.256 0 40 HEAB CCN(CC(=O)Nc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(OC)cc1 39985232 VLCSGJOBBWDXDS-UHFFFAOYSA-N 406.460 2.131 0 40 HEAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cccnc2Cl)CC1)c1cccnc1 40039989 LPCPPJSIZACEEV-CYBMUJFWSA-N 408.911 2.408 0 40 HEAB O=C(NCc1ccc(N2CCOCC2)nc1)NCc1ccccc1CN1CCCC1=O 40069084 SFRXFXGOJRLJBI-UHFFFAOYSA-N 423.517 2.040 0 40 HEAB C[C@@]1(c2cccc(NC(=O)CCc3nnc(-c4ccccc4)o3)c2)NC(=O)NC1=O 40111147 MZSPMMAKWXVPIJ-NRFANRHFSA-N 405.414 2.363 0 40 HEAB CCn1c(=O)c2ccccc2n(CC(=O)NCCOc2cccc(Cl)c2)c1=O 40113664 KAZQMCRGUYVNRL-UHFFFAOYSA-N 401.850 2.032 0 40 HEAB CCCNC(=O)CN(CCC)C(=O)[C@H](NC(=O)c1cc(OC)cc(OC)c1)C(C)C 40156890 IHKBUKDVUDMSPG-HXUWFJFHSA-N 421.538 2.223 0 40 HEAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1nc(SC)ncc1Br 41097760 ZJIQJKAKUSNMOF-GFCCVEGCSA-N 410.293 2.475 0 40 HEAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccc(C)cc32)cc1 64985781 VFGKLHIVIWABGT-HXUWFJFHSA-N 416.499 2.119 0 40 HEAB COC(=O)c1ccccc1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(C)ccc2O1 64988504 NHRLTAKTCWQDHK-SFHVURJKSA-N 418.471 2.337 0 40 HEAB CC(=O)[C@H](C)OC(=O)CN1CCN(Cc2ccc(Br)cc2F)CC1 72294519 KGKMUUDAILRWIF-ZDUSSCGKSA-N 401.276 2.227 0 40 HEAB CSc1cccc(NC(=O)[C@H](C)NC(=O)N2CCN(c3ncccn3)CC2)c1 72402367 BSLUZPFNBXAEMG-AWEZNQCLSA-N 400.508 2.057 0 40 HEAB CCCN(CC(=O)N(C)Cc1ccc(OC)c(F)c1)S(=O)(=O)N1CCCCC1 78991069 QBCYEAXXYMZBPC-UHFFFAOYSA-N 415.531 2.235 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)N1CCC[C@@H]1CS(=O)(=O)c1ccccc1 96025533 QRJGZYFLJWLRIR-OAHLLOKOSA-N 400.456 2.059 0 40 HEAB O=S(=O)(NCCn1ccnc1-c1ncccn1)c1ccc(OC(F)(F)F)cc1 96103922 TYWOIPVIHDABRN-UHFFFAOYSA-N 413.381 2.217 0 40 HEAB O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)NCCn1cnc2ccccc21 96232438 IRRSAAWEOQTQCZ-SFHVURJKSA-N 405.458 2.053 0 40 HEAB COc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n(C)c12 97549916 MGGWJVVBEGPUPW-VHEBQXMUSA-N 405.501 2.240 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21)Nc1cccc(F)c1 101416215 XDFABBKPWDMYOO-CVEARBPZSA-N 401.785 2.411 0 40 HEAB C[C@H]1C[C@@H](C)CN(C[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)C1 106905099 YCABGISCFZPBPO-LBHSNNGHSA-N 417.550 2.241 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)N[C@@H](C)COc2ccc(C)cc2)Oc2ccccc21 218793633 NHQDNJOCTCVKCJ-JXFKEZNVSA-N 418.515 2.496 0 40 HEAB CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 223049112 TXSOMJKACZCNIB-HSZRJFAPSA-N 409.530 2.095 0 40 HEAB Cc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)n2)cc1 223777760 QCZPSZLUWGDIQI-UHFFFAOYSA-N 421.500 2.269 0 40 HEAB C[C@@H](CNC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1 223989784 SDJHVJGISKHOLI-HNNXBMFYSA-N 404.488 2.144 0 40 HEAB CCc1cc(S(=O)(=O)Nc2nnc(SCC(=O)OC)s2)ccc1OC 225798354 IUSBUUJOTAUOEE-UHFFFAOYSA-N 403.507 2.175 0 40 HEAB COc1ncccc1CN1C[C@@H]2Cc3nnc(C(=O)Nc4cccc(F)c4)n3C[C@H]2C1 306134118 NDVMTIMHTZSRTC-JKSUJKDBSA-N 422.464 2.377 0 40 HEAB Cn1ccnc1[C@H](NC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)c1ccccc1 524734805 PVBSGILLQZRVDB-AZUAARDMSA-N 417.469 2.157 0 40 HEAB CCC[C@H](O)[C@H](NS(=O)(=O)c1cc(Cl)c(Br)cc1F)C(=O)O 527067337 WINFIZCUFLNJNK-ONGXEEELSA-N 418.668 2.134 0 40 HEAB CCS(=O)(=O)c1ccc(CCC(=O)N2C[C@@H](C(N)=O)Cc3ccccc32)cc1 533851261 XXWJMUVXQGCCQW-KRWDZBQOSA-N 400.500 2.104 0 40 HEAB CCc1ccc(S(=O)(=O)N(CCCCCC(=O)O)[C@@H]2CCS(=O)(=O)C2)cc1 575420151 GJRPNGICPGZZPI-MRXNPFEDSA-N 417.549 2.072 0 40 HEAB COc1cc(Cl)ccc1C(=O)N1CCC2(CC1)NC(=O)[C@@H]1CN(CC3CC3)C[C@@H]12 585106141 RFGLEKXJTPXCJJ-MSOLQXFVSA-N 417.937 2.411 0 40 HEAB CNC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(C)=O)c1ccc(Cl)cc1 1584894905 FOHDLPGILHJFGA-OALUTQOASA-N 401.894 2.381 0 40 HEAB O=C(c1ccc2nnc(C3CC3)n2n1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 1889215578 DIWHUOJEGKRZRB-UHFFFAOYSA-N 417.395 2.378 0 40 HEAB CC(C)CCn1nc(C(=O)N2C(=O)c3cccc(N)c3C2=O)c2ccccc2c1=O 2664636 ZEPCTSKKCZLDAU-UHFFFAOYSA-N 404.426 2.461 0 40 HEAB O=C(C[C@H]1CCS(=O)(=O)C1)Oc1ccc(C(=O)NCCc2ccccc2)cc1 4392816 QGMDZOIWEMPIQD-QGZVFWFLSA-N 401.484 2.389 0 40 HEAB COc1ccc(Cl)cc1C(=O)OCC(=O)N(CC(C)C)[C@@H]1CCS(=O)(=O)C1 4580966 RBWVYILNQFMDNB-CQSZACIVSA-N 417.911 2.177 0 40 HEAB C/C=C/Cn1c(=O)c2c(nc3n2CCCN3c2cc(OC)ccc2OC)n(C)c1=O 4945141 GZFSBORIQIKCRA-AATRIKPKSA-N 411.462 2.032 0 40 HEAB Cc1ccccc1CN1N=C(c2ccccc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C 5148082 INTUVJIUCHCNHH-UHFFFAOYSA-N 414.469 2.167 0 40 HEAB Cn1nc(-c2ccco2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CCCC(=O)O 8635394 VBMYKQHBBFCNQU-XHSDSOJGSA-N 400.479 2.229 0 40 HEAB biogenic,in-vitro COc1cccc(CNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 8873644 IQKZGMAMJGFTKI-KRWDZBQOSA-N 410.879 2.192 0 40 HEAB C[C@H](NC(=O)CNC(=O)CNC(=O)c1cccs1)c1ccccc1Br 8935333 DKYSBJHWTWOHFT-NSHDSACASA-N 424.320 2.234 0 40 HEAB Cc1ccc(Cn2nnc3c(=O)n(CC(=O)NCc4ccccc4Cl)cnc32)cc1 9857414 HREMCQXJUSJWQC-UHFFFAOYSA-N 422.876 2.315 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)C(=O)N1CCN(c2cccc(Cl)c2)CC1 10326515 LFMDRSVAHJZPFN-UHFFFAOYSA-N 401.850 2.034 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(N3CCCC3=O)cc2)CC1 12792260 CYNSOHSXFRNXFH-OAHLLOKOSA-N 416.474 2.160 0 40 HEAB CCCn1c(SCC(=O)N2CCN(C(C)=O)CC2)nnc1-c1cccc(C)c1 12867950 XWYCCJFXZKIZGZ-UHFFFAOYSA-N 401.536 2.446 0 40 HEAB COc1ccc([C@H]2CCCN2C(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1 12871182 DLMRUSQWVYUTDP-GOSISDBHSA-N 413.499 2.488 0 40 HEAB CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)Cn1cnc2ccc(F)cc2c1=O 12972918 WEYLTLYLFAOOPS-UHFFFAOYSA-N 412.421 2.031 0 40 HEAB O=C(NCCCN1CCOCC1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 13450358 XYCRGHZUYYQGRO-UHFFFAOYSA-N 423.395 2.460 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)N1CCN(c2ccccc2F)CC1 13583270 WVYKICOEFQWOKL-UHFFFAOYSA-N 405.495 2.347 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccccc3C[C@H]2C)cc1 16022626 NRGDLBYJGBVFDQ-CQSZACIVSA-N 401.488 2.243 0 40 HEAB COc1cccc(C(=O)N2CCCC[C@H]3CN(C(=O)c4ccn(C)n4)C[C@H]32)c1OC 19290972 KCVJRGWNCBGBGW-MAUKXSAKSA-N 412.490 2.204 0 40 HEAB O=C(c1cccs1)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C1CCOCC1)CC2 19342665 YCUWNIIMJDJVTE-KRWDZBQOSA-N 414.531 2.346 0 40 HEAB O=C(c1ccncc1)N1CCc2c(nc([C@H]3CCCCN3C(=O)C3CCC3)[nH]c2=O)C1 19404924 WBUVRWYJRHRRSW-LJQANCHMSA-N 421.501 2.217 0 40 HEAB CCNC(=O)[C@@]1(Cc2cc(-c3ccccc3)no2)CCCN(S(=O)(=O)CC)C1 19528762 TVJSDHBOKBKYTL-HXUWFJFHSA-N 405.520 2.452 0 40 HEAB Cc1noc(CCC(=O)N(C)Cc2nc(C)c3c(n2)N(CCC(C)C)C(=O)CC3)n1 19698072 GQOAJMKYKBHKQD-UHFFFAOYSA-N 414.510 2.393 0 40 HEAB Cc1nc(-c2ccccc2F)sc1C(=O)N1CCC2(CC1)NC(=O)N(C)C2=O 19714420 JTFHUXVJFFVSRP-UHFFFAOYSA-N 402.451 2.414 0 40 HEAB COc1ccccc1C1=NS(=O)(=O)N(C)C(C(=O)Nc2ccc(F)cc2F)=C1 20220020 GYFXOGHQMJNKOD-UHFFFAOYSA-N 407.398 2.475 0 40 HEAB COc1cc(CNCCNC[C@H](C)O)cc(Br)c1OCc1cccnc1 22107410 PGZZRBHUDJCYFQ-AWEZNQCLSA-N 424.339 2.492 0 40 HEAB COc1ccc(N2C[C@H](C(=O)NCC(=O)Nc3nc4ccccc4s3)CC2=O)cc1 31815849 RZQGVBCYQCVOEB-CYBMUJFWSA-N 424.482 2.413 0 40 HEAB CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(C)o1 34890473 GHPYBPQCJLDXLX-KDOFPFPSSA-N 419.478 2.034 0 40 HEAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2c1c(=O)n(C)c(=O)n2C 35312962 SCBRPZBPTIMZED-UHFFFAOYSA-N 421.910 2.146 0 40 HEAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccncc1 36569665 AGGDSGDVZDJODM-QUCCMNQESA-N 405.458 2.246 0 40 HEAB biogenic COc1cc2c(cc1OC)CN(C(=O)Cn1c(NC[C@@H](C)O)nc3ccccc31)CC2 36650330 YKCVYETYLAFIDE-OAHLLOKOSA-N 424.501 2.431 0 40 HEAB C[C@@H](NC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)c1ccc2c(c1)OCCO2 36751951 XFSVWEWKBVNRGZ-CQSZACIVSA-N 401.463 2.280 0 40 HEAB COc1ncccc1CNC(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1 40068930 PJLCGKHFYRYBGH-UHFFFAOYSA-N 418.519 2.264 0 40 HEAB COCc1nnc(NC(=O)CSCc2nc3sc(C)c(C)c3c(=O)[nH]2)s1 40266706 QZKMGRNBDBWSHK-UHFFFAOYSA-N 411.534 2.471 0 40 HEAB CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(CCCOC)c(=O)c2ccccc21 44840974 AJCNRCSMELLVLZ-UHFFFAOYSA-N 409.486 2.248 0 40 HEAB CCCCN(C)C(=O)CSc1nnc2c(=O)n(Cc3ccccc3F)ccn12 48988208 ABNIBBTZGZAUGD-UHFFFAOYSA-N 403.483 2.429 0 40 HEAB COc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4cccc(F)c4)nn3)CC2)cc1 49406042 TZQGIWDYVKFKGU-UHFFFAOYSA-N 423.448 2.450 0 40 HEAB O=C(Cn1nc(S(=O)(=O)c2cccc(F)c2)ccc1=O)Nc1cc(F)ccc1F 49421701 BURIEADHAMUSGR-UHFFFAOYSA-N 423.372 2.132 0 40 HEAB O=C(CCc1ncc(-c2ccccc2)o1)NCCn1c(=O)c(=O)[nH]c2ccccc21 79490776 WEUGDLXUTWRORE-UHFFFAOYSA-N 404.426 2.094 0 40 HEAB C[C@@H](NC(=O)c1cccn1-c1cccc(I)c1)C(=O)N(C)C 95389929 RHRCKQUSIGTOAO-LLVKDONJSA-N 411.243 2.288 0 40 HEAB O=C(c1cc(Br)ccc1-n1cnnn1)N1CC[C@]2(O)CCCC[C@H]2C1 95482669 QHKLLTWFLFIIHP-YVEFUNNKSA-N 406.284 2.192 0 40 HEAB CS(=O)(=O)[C@@](Br)(I)[C@@H](O)c1ccccc1 96520938 ZWXSFXIAGKKKCG-IUCAKERBSA-N 405.051 2.248 0 40 HEAB Cc1ccc(NC(=O)[C@@H](C)N2CCN(CC(=O)NCc3ccccc3)CC2)cc1F 96936878 DWEXMZZFMARTBK-GOSISDBHSA-N 412.509 2.395 0 40 HEAB COc1ccc(N(C)C(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1 222919894 UFPKZHRIWCZWFN-UHFFFAOYSA-N 420.487 2.001 0 40 HEAB CCOc1cc(CNC(=O)[C@H](c2ccccc2)N(C)S(C)(=O)=O)ccc1OC 224318640 SAUGJXUIUVZNQH-IBGZPJMESA-N 406.504 2.343 0 40 HEAB CCN(CC(=O)NCc1c(OC)cccc1OC)S(=O)(=O)c1ccc(C)cc1 226047788 MBCBBBOEVHBYFG-UHFFFAOYSA-N 406.504 2.339 0 40 HEAB O=C(O)Cc1ccc(O[C@@H]2CN(CC(=O)Nc3cccc4c3CCCC4)C[C@H]2O)cc1 257275790 NQWQCONMCQTTJS-FGZHOGPDSA-N 424.497 2.255 0 40 HEAB CC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCN([C@H]3CCSC3)CC2)cc1 1565523681 XHHYSHZIQZJYFM-KRWDZBQOSA-N 411.593 2.483 0 40 HEAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCN([C@H]2CCSC2)CC1 1888876118 YZKMFQUOKGDCOX-SFHVURJKSA-N 423.604 2.125 0 40 HEAB COc1nc(N2CCC(Oc3ccn4nccc4n3)CC2)ncc1Br 2298086646 ZOLAXNJSHFDHNQ-UHFFFAOYSA-N 405.256 2.338 0 40 HEAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 1458671 HVESMRVSHBWITQ-GTENMVSRSA-N 424.478 2.318 0 40 HEAB CC(C)(C)NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3297875 AFAQEYGSPATUAV-UHFFFAOYSA-N 401.440 2.135 0 40 HEAB CCCCOC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(NS(C)(=O)=O)cc12 5034812 CSJUTBJARSCLIP-UHFFFAOYSA-N 402.494 2.086 0 40 HEAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 6957854 KBOLKLKBHSBYER-UHFFFAOYSA-N 420.531 2.129 0 40 HEAB CCNC(=O)[C@@H](C)NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(C)cc2)c1 7644114 RKZBCAMZSLTSCL-OAHLLOKOSA-N 403.504 2.075 0 40 HEAB Nc1cccc(-c2cn(C[C@H]3C[C@H]4CCN3C[C@@H]4C(=O)NCc3ccco3)nn2)c1 8253929 HTHYRPLAJHTJSZ-ZTNFWEORSA-N 406.490 2.147 0 40 HEAB biogenic,in-vitro Cc1sc(NC(=O)COC(=O)c2cccc(N3C(=O)C=CC3=O)c2)c(C#N)c1C 8332618 SSRTVIIQSJKAID-UHFFFAOYSA-N 409.423 2.462 0 40 HEAB CCOC(=O)c1oc2ccccc2c1COC(=O)CCn1cnc2c(cnn2C)c1=O 10654783 VIRBMZWPOFUFDD-UHFFFAOYSA-N 424.413 2.186 0 40 HEAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)OCc1nc(N)nc(N(C)C)n1 10818048 YQFNYXNTADAGLW-UHFFFAOYSA-N 420.477 2.009 0 40 HEAB C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)C1=O 11904991 LYDPQYMCPYHBTJ-NSHDSACASA-N 414.892 2.453 0 40 HEAB Cc1cc(O)n2nc([C@H]3CCCN3C(=O)[C@@H](C)c3n[nH]c(=O)c4ccccc34)cc2n1 12154064 OLWPIYHAHZLJCB-SUMWQHHRSA-N 418.457 2.447 0 40 HEAB O=C(NC1CCN(CC2(c3ccc(Cl)cc3)CC2)CC1)[C@H]1CCS(=O)(=O)C1 12187187 GIZCOQLXJXNBDE-HNNXBMFYSA-N 410.967 2.387 0 40 HEAB COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(Cc5ccco5)C(=O)[C@H]24)O3)c(OC)c1 12893525 NXAYTYPSBKIVNE-NSAZKJPHSA-N 410.426 2.218 0 40 HEAB Cn1nnc2c(N3CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)ncnc21 13534775 CPOALVVJHAGZIG-UHFFFAOYSA-N 406.372 2.131 0 40 HEAB CCOc1ccccc1CCCNC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 13670334 JBCMQWCVMLIWFS-UHFFFAOYSA-N 419.547 2.447 0 40 HEAB Cc1ccccc1C(=O)N[C@@H](c1ccccn1)[C@@H]1CCCN(C(=O)Cn2cncn2)C1 19236798 RPDKDBKXPJYFQY-XMSQKQJNSA-N 418.501 2.391 0 40 HEAB COc1ccc(C(=O)N2CCN(Cc3cc(-c4cccnc4)nn3C)CC2)c(OC)c1 19289036 MMIZSHSERZEETO-UHFFFAOYSA-N 421.501 2.457 0 40 HEAB CC(C)N1CCc2nc([C@H]3CCCCN3S(=O)(=O)c3ccccc3)[nH]c(=O)c2C1 19448206 RMSRTAHRCAQJTN-LJQANCHMSA-N 416.547 2.452 0 40 HEAB COCc1ccc(C(=O)N2CCC(c3cc4nc(N(C)C)ncc4c(=O)[nH]3)CC2)o1 19585755 SIFLIYRWGGCFEL-UHFFFAOYSA-N 411.462 2.143 0 40 HEAB CC(C)(C)NS(=O)(=O)c1ccc(NNS(=O)(=O)c2ccc(Cl)s2)nc1 32092764 FFTVSXFNOBSWNU-UHFFFAOYSA-N 424.957 2.179 0 40 HEAB CCCn1nc(C(=O)NC[C@H](c2ccccc2Cl)N2CCOCC2)ccc1=O 32816800 GJNXKLBGXFVXSW-GOSISDBHSA-N 404.898 2.110 0 40 HEAB COCC(=O)N1CCC[C@H]1c1nc(C)c2c(n1)N(Cc1cccc(OC)c1)C(=O)C2 72371898 AMZBVCFOHUQZPC-SFHVURJKSA-N 410.474 2.193 0 40 HEAB O=C(NCCn1nc(-n2ccnc2)ccc1=O)c1cc(Br)ccc1Cl 77196966 SWYBVRVEROOMLA-UHFFFAOYSA-N 422.670 2.275 0 40 HEAB O=C(c1cc(-c2cccnc2)on1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 78517655 ZLJMQSXLZXWSJG-RIYZIHGNSA-N 424.482 2.495 0 40 HEAB CCn1cc(NC(=O)N2CCC[C@H](S(=O)(=O)Nc3ccccc3)C2)ccc1=O 96005096 VEBOROLTYWBFIH-KRWDZBQOSA-N 404.492 2.306 0 40 HEAB CC(C)Sc1ccc(CC(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1 206871550 LHFSXCJJHBSJFZ-UHFFFAOYSA-N 423.546 2.449 0 40 HEAB O=C1CSC(=O)N1C1CCN(S(=O)(=O)c2ccccc2Br)CC1 206984558 ZHGDJMBIPHMNCY-UHFFFAOYSA-N 419.322 2.298 0 40 HEAB CC[C@@H](C(=O)N1CCC(C(=O)OC)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 219122738 XRWUGWJLGXUBMF-SFHVURJKSA-N 410.536 2.260 0 40 HEAB COc1cccc(N(CC(=O)NCCOc2ccc(C)c(C)c2)S(C)(=O)=O)c1 223645582 GMFJPZBZFBCARY-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB O=C(NCCC(=O)N1CCC[C@H]1c1nc(Cc2ccc(F)cc2)n[nH]1)c1cccnc1 257237138 HFHWDUWMGLQGHP-SFHVURJKSA-N 422.464 2.413 0 40 HEAB Cc1ccc(N([C@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)cc1 260890331 CFIRZTQQLWULHN-NVXWUHKLSA-N 404.488 2.106 0 40 HEAB CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CC(OCC(F)(F)F)C2)cc1 390829740 GGNCIXIIQBZLIM-UHFFFAOYSA-N 408.442 2.052 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NC[C@@H]2CCCO2)C1 408588349 FQSWFNDZUOFYSM-HIFRSBDPSA-N 416.927 2.045 0 40 HEAB Cc1cccc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2)c1 408596237 RUXQOEOKTNXABH-INIZCTEOSA-N 404.488 2.422 0 40 HEAB Cc1cc(F)ccc1-n1cc(C(=O)N[C@@H](C)C2(N3CCOCC3)CCCC2)nn1 503422922 SRIKBWCQVRNTLF-INIZCTEOSA-N 401.486 2.478 0 40 HEAB CCOC(=O)C1=C(COCCN)[N]C(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl 504096521 UTNXXPCVBJPFJF-KRWDZBQOSA-N 407.874 2.281 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCn3cc(CC(=O)NC4CCC4)nc3[C@@H]2C)cc1 585098765 ZQSLCBDQWSAYGJ-HNNXBMFYSA-N 402.520 2.168 0 40 HEAB C[C@@H](Oc1ccccc1)c1nn2c([C@H]3CCCN(S(C)(=O)=O)C3)nnc2s1 1501040441 RNQNGAGLXPWSSL-OLZOCXBDSA-N 407.521 2.465 0 40 HEAB Cc1cc(N2C[C@H]3CN(S(=O)(=O)c4ccccc4Br)C[C@H]3C2)ncn1 1889582768 IHYJPAPUZGBLAM-OKILXGFUSA-N 423.336 2.304 0 40 HEAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1Cl 869386 QQHJKROJIUTZRJ-UHFFFAOYSA-N 407.923 2.455 0 40 HEAB O=C(CN1CCC(NC(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCCO2 1345944 OQTHKMRLQNSTKZ-UHFFFAOYSA-N 413.449 2.430 0 40 HEAB COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(C)cc4)nc32)cc1OC 4518786 UXHYVUUMCZXQDX-UHFFFAOYSA-N 405.414 2.200 0 40 HEAB CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cc(OC)ccc23)C1 5025392 DDWWLJAHIOEFFQ-CYBMUJFWSA-N 417.462 2.177 0 40 HEAB CCCc1cc(=O)oc2c3c(cc(OCC(=O)NCC(=O)O)c12)OC(C)(C)CC3 6624274 XYPFTIGVOKQGCB-UHFFFAOYSA-N 403.431 2.429 0 40 HEAB biogenic O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(C(=O)c2ccco2)CC1 6997344 DLZGDUVUWRFMHE-UHFFFAOYSA-N 420.469 2.314 0 40 HEAB CSCc1cccc(C(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1 8021235 QXDGPIZFYANBSO-UHFFFAOYSA-N 409.533 2.301 0 40 HEAB CC(=O)c1c[nH]c(C(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1 8128122 WGLZBGDUEIOQKV-UHFFFAOYSA-N 402.410 2.358 0 40 HEAB Cc1c(NC(=O)CSc2nnnn2C2CCCC2)c(=O)n(-c2ccccc2)n1C 8231918 RMKSMEUOOOHCPF-UHFFFAOYSA-N 413.507 2.317 0 40 HEAB CCOC(=O)c1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(CN(c5cc(C)on5)C(=O)[C@H]24)O3)c1 9304649 BHVPIWQSEUYNDZ-VIRVFLBCSA-N 423.425 2.085 0 40 HEAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)OCC(=O)NC(N)=O)[C@@H]2c2cccs2)cc1 9603170 YHMXNVAQOJRWIT-RDTXWAMCSA-N 415.471 2.279 0 40 HEAB CCn1c(CC(=O)Nc2cc(C)ccc2C)nnc1SCC(=O)N1CCOCC1 9614950 WTQKKVNIDAFQJO-UHFFFAOYSA-N 417.535 2.047 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(C)cc2)n2nnnc2N1 10232154 VOSQEZSCSPHGNN-KRWDZBQOSA-N 420.385 2.215 0 40 HEAB CCc1ccccc1NS(=O)(=O)c1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1 11858182 QVNZJOHBWZRRQA-ZDUSSCGKSA-N 408.501 2.362 0 40 HEAB Cc1ccc(C(=O)Cn2c(=O)n(-c3ccccc3F)c3nc(C)nc(C(N)=O)c32)cc1 12236955 LNDFQWJITDDXKM-UHFFFAOYSA-N 419.416 2.320 0 40 HEAB O=C(CN1C(=O)N2CCN=C2c2cnn(-c3ccc(F)cc3)c21)NCc1ccccc1 19372663 UERBHGYPLSHZDP-UHFFFAOYSA-N 418.432 2.330 0 40 HEAB CC(C)CN1C[C@@H](C(=O)N2CCN([C@H](c3ccccc3)c3nccn3C)CC2)CC1=O 19447108 KNNPJBRAHLNWAM-RBBKRZOGSA-N 423.561 2.158 0 40 HEAB COc1cccc(CC(=O)N2CC[C@H](c3nc(-c4cccnc4OC)cc(=O)[nH]3)C2)c1 19564070 ILLGMFAUCKZKFG-INIZCTEOSA-N 420.469 2.408 0 40 HEAB COCCn1nnnc1[C@H](c1ccccc1OC)N1CCN(c2ccccc2)CC1 19594127 DCIXJBDZGCQOMC-NRFANRHFSA-N 408.506 2.240 0 40 HEAB Cc1ccc(OCCN2CCOCC2)c(NC(=O)c2nc3ccccc3n(C)c2=O)c1 19715025 QLIOZIDMMWMFET-UHFFFAOYSA-N 422.485 2.205 0 40 HEAB CN1CCN(C(=O)c2ccc(=O)n(CC(=O)NC3CCCC3)c2)[C@H](c2ccccc2)C1 19751219 NYBXTRFPWHUZMF-NRFANRHFSA-N 422.529 2.036 0 40 HEAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)NCc1cccnc1 19935235 BKGGAGWBODKZFN-UHFFFAOYSA-N 409.895 2.215 0 40 HEAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3cccc4ncccc34)CC2)C1 22810790 HJSWVPMISDLWKA-RTBURBONSA-N 423.561 2.295 0 40 HEAB Cc1cccc(NC(=O)[C@H](C)N2CCN(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)c1 22929925 ICPYVBXSZXYDCE-ZCNNSNEGSA-N 400.567 2.444 0 40 HEAB O=C(Cn1nc2c(c1NC(=O)Cc1ccc(F)cc1)CSC2)NC[C@@H]1CCCO1 23139117 JRIOCPXCRTYFOR-HNNXBMFYSA-N 418.494 2.245 0 40 HEAB COC(=O)c1ccc(CNC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)cc1 23653992 RDJNBBRZGLXYPB-PEBXRYMYSA-N 415.490 2.226 0 40 HEAB Cc1cccc(CN2CCN(C(=O)CN(C)CC(=O)Nc3ccc(F)cc3)CC2)c1 24336134 ADIAGZXGUDWDRS-UHFFFAOYSA-N 412.509 2.349 0 40 HEAB O=C(NC[C@H]1CCCO1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613300 OJZCKKOKRFWZPZ-CQSZACIVSA-N 418.918 2.316 0 40 HEAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1=NN(c2ccccc2)C(=O)CC1 24945230 LHBNKUZTBGLHGU-UHFFFAOYSA-N 403.442 2.455 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCN3CCCCCC3)C2)cc1 26111369 KJQVVKWZCFXKDP-SFHVURJKSA-N 423.579 2.088 0 40 HEAB CCn1c(N2CCN(C(=O)c3ccccc3Cl)CC2)nc2c(C)nn(C)c2c1=O 28556794 MBKHBJKDJFSQGF-UHFFFAOYSA-N 414.897 2.074 0 40 HEAB COc1cc2c(cc1OC)C(=O)[C@H](Sc1nnnn1-c1ccc(C(=O)O)cc1)C2 32096654 LYKOVBQWCGIWIE-MRXNPFEDSA-N 412.427 2.277 0 40 HEAB CCOC(=O)N1CCN(S(=O)(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)CC1 36360943 JRDYKXZGEFAMMS-UHFFFAOYSA-N 410.471 2.091 0 40 HEAB NC(=O)c1ccc(CN(C2CC2)S(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1 40062323 OVSXZLFYGOCXAD-UHFFFAOYSA-N 413.499 2.266 0 40 HEAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(CC(C)C)c(=O)c3ccccc32)c1 40478574 LCXDRXSWYJODRP-UHFFFAOYSA-N 411.458 2.475 0 40 HEAB COc1ccc(NC(=O)c2cnc(N3CCN(c4ccccn4)CC3)nc2N)cc1 49401564 NGLHLFVDUBHOIF-UHFFFAOYSA-N 405.462 2.041 0 40 HEAB O=C(CCN1C(=O)S/C(=C\c2cccc(Cl)c2)C1=O)N[C@@H]1CSC[C@@H]1O 54360989 SPFOHNZDMGQMDX-PTRWATSXSA-N 412.920 2.359 0 40 HEAB NC(=O)C1CCN(Cc2ccc(OC[C@H](O)CN3CCc4ccccc4C3)cc2)CC1 67956176 HJVKSQRLLRTSSH-HSZRJFAPSA-N 423.557 2.182 0 40 HEAB CN(C)C[C@@H]1COc2ccccc2CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CC1 72394858 NHLBVQOKHNKKMB-FGZHOGPDSA-N 421.541 2.475 0 40 HEAB Cc1ccc(C)c(OCC(=O)N2CCC[C@H](c3n[nH]cc3NS(C)(=O)=O)C2)c1 95998655 QJFRRRCNESIYFR-HNNXBMFYSA-N 406.508 2.183 0 40 HEAB COc1ccc(Cn2nc(C)c(N3C(=O)[C@H]4[C@H]5CC[C@@H](O5)[C@@H]4C3=O)c2C)cc1OC 102634353 OKUKLCFWJLYXDE-FPAYPSAMSA-N 411.458 2.232 0 40 HEAB Cc1ccc(S(=O)(=O)N2CC[C@]3(C[C@H]3C(=O)NCc3ccncc3)C2)cc1F 107234068 NORDRWDAXKCVQH-PXNSSMCTSA-N 403.479 2.246 0 40 HEAB CC[C@@H](C(=O)N1CCC(C(=O)OC)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 219107910 WMIVLNCKXRSJEG-INIZCTEOSA-N 416.927 2.296 0 40 HEAB CCOC(=O)c1cccc(NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)c1C 223870021 WIUMKAPYTGITIH-UHFFFAOYSA-N 412.493 2.419 0 40 HEAB COc1ccc(N(CCCC(=O)NCCOc2ccccc2)S(C)(=O)=O)cc1 224694308 RGPCFEBRTPMELO-UHFFFAOYSA-N 406.504 2.437 0 40 HEAB COC(=O)c1ccc(OC)c(NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)c1 225740522 WZAPLLOERXTSDO-UHFFFAOYSA-N 424.450 2.021 0 40 HEAB COC(=O)[C@H](NC(=O)[C@@H]1C[C@H]2CC[C@H]1C[C@@]21NC(=O)c2ccccc2O1)C(C)C 248245604 QEFWPJWNFLATEH-QBPUWXRVSA-N 400.475 2.255 0 40 HEAB COCC(=O)N1CC[C@H](c2nc(C)c3c(n2)N(CCc2ccccc2)C(=O)CC3)C1 257271664 MZGOALHZHXHODM-SFHVURJKSA-N 408.502 2.269 0 40 HEAB O=c1c(=O)n2c(nn1C1CCCC1)CO[C@@]1(CCN(Cc3cccc(Cl)c3)C1)C2 306134389 NLNTYQYDZTYKDA-OAQYLSRUSA-N 416.909 2.348 0 40 HEAB COCCNS(=O)(=O)c1ccc(OCC(=O)NC2CCCCCC2)c(Cl)c1 408636120 LJFGNXSVHBZOEB-UHFFFAOYSA-N 418.943 2.483 0 40 HEAB CCCCNC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C1=O 409215339 ZGNMDYMRLOUMLH-DHDCSXOGSA-N 422.459 2.111 0 40 HEAB Cc1cc(C)cc(S(=O)(=O)N2CCn3cc(CC(=O)N4CC=CC4)nc3[C@@H]2C)c1 585097696 MTQUCIPAQHQDGC-KRWDZBQOSA-N 414.531 2.206 0 40 HEAB O=C(Cc1ccc(Cl)cc1)N1C[C@@H](O)[C@](O)(CNCCc2ccc(Cl)cc2)C1 585290326 AHQOTMLCYMHTDW-CTNGQTDRSA-N 423.340 2.302 0 40 HEAB Cc1nc(C)c(-c2ccc(N3CCN(c4ccc5nnc(C)n5n4)CC3)nn2)s1 1888921888 QUEHTFYJYDOTSQ-UHFFFAOYSA-N 407.507 2.290 0 40 HEAB Cc1ccccc1OCC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 805044 WRZYAIFJTFZSSE-UHFFFAOYSA-N 403.504 2.094 0 40 HEAB aggregator COc1ccc(C)cc1NC(=O)CSc1nnnn1-c1ccc2c(c1)OCCO2 932500 XICZSSSNBOCRNW-UHFFFAOYSA-N 413.459 2.481 0 40 HEAB NC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1 2620299 NLKPXXQOJWUVTL-UHFFFAOYSA-N 401.423 2.272 0 40 HEAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3c(C)nn(C)c3C)cc2)n1 2747743 YLQFTVGHSIXHHB-UHFFFAOYSA-N 414.491 2.497 0 40 HEAB COCCn1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCCCCC1 4212477 JKZMDORIIDCZTQ-IBGZPJMESA-N 412.494 2.135 0 40 HEAB CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N 4313864 ZLQUKLOZNNHIPQ-UHFFFAOYSA-N 403.295 2.292 0 40 HEAB COc1ccc(C)cc1NC(=O)CSc1nnc(CNC(=O)c2ccco2)n1C 4814947 OLPVKZACVWZPHO-UHFFFAOYSA-N 415.475 2.386 0 40 HEAB Cc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCC(C(N)=O)CC2)cc1 4873712 UKSYSSZAYIEPHA-HXUWFJFHSA-N 408.481 2.456 0 40 HEAB COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC 4968892 JEIPFXKDHFUVQL-UHFFFAOYSA-N 404.488 2.134 0 40 HEAB CC(C)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 5045640 RTYXCLORRMEPPK-UHFFFAOYSA-N 408.451 2.317 0 40 HEAB Cc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2=O)cc1 6081675 HVTNQPRSTLMYQC-HOCLYGCPSA-N 409.442 2.017 0 40 HEAB CCOc1ncccc1C(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 6125348 DGFIKQJPRYROIX-UHFFFAOYSA-N 412.490 2.406 0 40 HEAB Cc1ccccc1Nc1nnc(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)s1 6614708 UPCVZHZQIZGKNU-GFCCVEGCSA-N 412.562 2.328 0 40 HEAB CC[C@H](C)[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)OC 7403380 LRVDIWBIOMTBSN-BLLLJJGKSA-N 416.927 2.442 0 40 HEAB C[C@H](NC(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O)c1cc2ccccc2o1 7555302 OHMPZSNIYIRQDX-ZDUSSCGKSA-N 413.430 2.018 0 40 HEAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@@H]1CC(=O)N(C2CCCC2)C1 7777792 CNOJKXOMPMFDCU-OAHLLOKOSA-N 405.520 2.201 0 40 HEAB O=C(CSc1nnc(C2CC2)n1C1CC1)NC(=O)[C@@H]1COc2ccccc2O1 8250195 VVGGUFGEDQJVDD-HNNXBMFYSA-N 400.460 2.065 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(C)cc(C)n3)CC2)cc1 8379459 ZCDAJQBDFVWKKD-UHFFFAOYSA-N 420.560 2.027 0 40 HEAB Cc1cccc(CC(=O)NCCn2ncc3c(=O)n(Cc4cccc(F)c4)cnc32)c1 9016715 MIMAMKDJCIZWQM-UHFFFAOYSA-N 419.460 2.448 0 40 HEAB COc1cccc(C(=O)NCCn2ncc3c(=O)n(Cc4ccc(F)cc4)cnc32)c1 12071684 JOEQZJQQPBGJNZ-UHFFFAOYSA-N 421.432 2.219 0 40 HEAB C[C@@H]1CCCC[C@@H]1NC(=O)CN1CC[C@@]2(CCC1=O)CNC(=O)c1ccccc1O2 12086579 CHJUGOYPIGRTHR-QSAZIKIQSA-N 413.518 2.255 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCCN1CCCCCC1 12941846 DDNINGRLZXDYQF-UHFFFAOYSA-N 423.579 2.012 0 40 HEAB CCS(=O)(=O)N1CCC(NC(=O)CCc2c(C)nn(-c3ccccc3)c2C)CC1 13003872 JBTNQHLMZOLGFX-UHFFFAOYSA-N 418.563 2.352 0 40 HEAB Cc1cccc(Cn2c(N3CCc4ccccc4C3)nc3c2c(=O)n(C)c(=O)n3C)c1 16349398 KUMXODGMBBMMRZ-UHFFFAOYSA-N 415.497 2.353 0 40 HEAB CCSc1nnc(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)s1 16849709 BOYMJNCLRNKJSA-UHFFFAOYSA-N 419.536 2.416 0 40 HEAB Cc1cnc(-c2nnc([C@H]3CCN(C(=O)[C@@H]4CC(=O)Nc5ccccc54)C3)o2)cn1 19239139 VBRNZMDZTIMKGU-DZGCQCFKSA-N 404.430 2.277 0 40 HEAB CC(C)C(=O)N1CCC[C@@H](c2cc(C(F)(F)F)c3c(=O)n(C)c(=O)n(C)c3n2)C1 19743493 HTXQHGJQUOKBNG-LLVKDONJSA-N 412.412 2.013 0 40 HEAB Cc1ncc(C(=O)NCc2ccccc2)c([C@H]2CCCCN2S(=O)(=O)N(C)C)n1 19767002 LAJNXEAMLFKEBB-GOSISDBHSA-N 417.535 2.048 0 40 HEAB COCCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20006763 ZPYNUGLKTIBDEF-GOSISDBHSA-N 420.531 2.046 0 40 HEAB Cc1cccn2c(=O)c3cc(C(=O)N4CCN(Cc5ccccc5)CC4)n(C)c3nc12 20312324 AVUSXCFVDVMJMA-UHFFFAOYSA-N 415.497 2.453 0 40 HEAB CCOC(=O)c1nnc2c(-c3ccc(Br)cc3)c(COC)nn2c1N 20636096 WBOGHKCVADENQO-UHFFFAOYSA-N 406.240 2.459 0 40 HEAB COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1 24037757 RSSLEMAZLYXGBH-UHFFFAOYSA-N 412.414 2.450 0 40 HEAB O=C(C[C@H](NCCCN1CCOCC1)C(=O)O)Nc1ccc(Cl)cc1Cl 24171869 KFDDFWPFTZHTHG-HNNXBMFYSA-N 404.294 2.087 0 40 HEAB Cc1ccc(O[C@H](C)C(=O)NCCCN(Cc2cccnc2)S(C)(=O)=O)cc1 32927980 PYOXXJOJYBDOKX-QGZVFWFLSA-N 405.520 2.125 0 40 HEAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc2c(c1)CCC(=O)N2 33066875 LUVQEZCYZPMNEM-LJQANCHMSA-N 413.499 2.286 0 40 HEAB Cc1ccc(CNC(=O)C2CCN(C(=O)CCNC(=O)[C@@H]3C[C@@H]3C)CC2)cc1F 40113936 LGANCRVLLQIZPD-MAUKXSAKSA-N 403.498 2.151 0 40 HEAB Cn1ncc2c(=O)n(CCC(=O)N3CCCC[C@@H]3c3nc4ccccc4n3C)cnc21 40156272 LYMVTYKDUXCWBW-GOSISDBHSA-N 419.489 2.161 0 40 HEAB O=C1C[C@H](C(=O)NCCc2ccccc2)c2c(nc(Nc3ccccc3)[nH]c2=O)N1 40399202 XTMQPPICPUPIGX-INIZCTEOSA-N 403.442 2.298 0 40 HEAB COc1ccc(CCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 44907146 UQVFCLXORLQPJG-HXUWFJFHSA-N 418.515 2.280 0 40 HEAB O=C([C@@H]1CCN(c2cccc(Br)c2)C1=O)N1CCN2CCCC[C@@H]2C1 65499469 DQPUICHZYFTAJX-SJORKVTESA-N 406.324 2.499 0 40 HEAB C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2nccs2)n1C 72191988 YQZSZNDARXRRPN-NSHDSACASA-N 402.505 2.493 0 40 HEAB COc1ccc2[nH]c3c(c2c1)CN(C(=O)CCn1nnc2ccccc2c1=O)CC3 72401889 PCHFRKPBQNOCOM-UHFFFAOYSA-N 403.442 2.256 0 40 HEAB O=C(NC[C@@H]1COCCO1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 84335386 NQSNTHRLCBVDOG-LLVKDONJSA-N 400.275 2.194 0 40 HEAB O=C(Cc1cnn(-c2ccccc2)c1)N1CCC[C@H](S(=O)(=O)NC2CCCC2)C1 96005789 WCRWUAXFLPOJIM-FQEVSTJZSA-N 416.547 2.268 0 40 HEAB O=C(NCCc1c[nH]c2ccccc12)C1CCN(c2cc(-n3cncn3)ncn2)CC1 96105222 JWCDVRFQNGQQGI-UHFFFAOYSA-N 416.489 2.114 0 40 HEAB O=C(N[C@H](COP(=O)(O)O)C(=O)O)OCC1c2ccccc2-c2ccccc21 98044158 LGDJNCRIHRFKML-MRXNPFEDSA-N 407.315 2.088 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)cc1 102179762 NBLFMNYVTAYVFM-MPGHIAIKSA-N 406.504 2.411 0 40 HEAB O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2)c1c[nH]c(=O)c2ccccc12 206256636 DBBSWCBUDFINIV-GOSISDBHSA-N 402.410 2.337 0 40 HEAB CS(=O)(=O)N1CCC(c2cncc(N3C(=O)OC[C@H]3Cc3ccccc3)n2)CC1 257227835 FRDGUSMXLJRDDT-QGZVFWFLSA-N 416.503 2.184 0 40 HEAB CCN1CCN(C(=O)CCn2cnnn2)[C@H](Cc2cccc(-c3cccs3)c2)C1=O 257296120 RBIUZQQUNZKOMS-GOSISDBHSA-N 424.530 2.094 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@@H](C)NS(=O)(=O)c2cc(C)ccc2OC)c1 408558705 KCFXWNVMCZCZEN-CYBMUJFWSA-N 408.476 2.326 0 40 HEAB COc1ccccc1CN1CC2(CN(CCc3ccccc3)C[C@@H]3C[C@@H](O)CN32)C1 514289492 MNAQRQMNXUYEPE-XZOQPEGZSA-N 407.558 2.243 0 40 HEAB biogenic,in-vitro CCC1(CC)[C@H](OC)C[C@H]1N(C)C(=O)CNS(=O)(=O)c1ccc2c(c1)COC2 532534909 VOOOYFHXRKFSJH-QZTJIDSGSA-N 410.536 2.047 0 40 HEAB O=C1C[C@H](c2cccc(Br)c2)c2c(O)nc(N3CCOCC3)nc2N1 670416189 XGIZBKDQMDFYDT-GFCCVEGCSA-N 405.252 2.255 0 40 HEAB C[C@@H]1OC2(C[C@@H]3CC[C@H](C2)N3S(=O)(=O)c2cccc3cccnc23)CN(C)C1=O 1888903872 HRBFCGSBPVBSEN-HYUZRLRCSA-N 415.515 2.166 0 40 HEAB Cc1nc(N2C[C@@H]3CN(C(=O)c4cccc(-n5cccn5)c4)C[C@H]3C2)nc(O)c1F 1888918275 FNHNEBGVZPASFG-HOTGVXAUSA-N 408.437 2.024 0 40 HEAB O=C(NCc1ccc(F)cc1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 3007704 QHQSEXVVSQWBSW-UHFFFAOYSA-N 423.444 2.138 0 40 HEAB CN(C(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)c1ccccc1 3007723 UUZPXOPPBSAULG-UHFFFAOYSA-N 405.454 2.346 0 40 HEAB CCCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1 4505296 WNJIYAIMIVXPKN-ZDUSSCGKSA-N 410.355 2.427 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCCC(C)C)cc1 4554127 XIBCGKKNEKQKII-GOSISDBHSA-N 423.579 2.207 0 40 HEAB COc1ccc(C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cc1OC 4569141 XZGBZNZXIPYBJG-INIZCTEOSA-N 404.488 2.287 0 40 HEAB COc1cccc(-c2ccc(=O)n(CC(=O)NCCc3ccc(OC)c(OC)c3)n2)c1 5400163 BDGMMABURWBXSN-UHFFFAOYSA-N 423.469 2.295 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccc(F)cc1 6647008 XAYZDTHZVFESAA-UHFFFAOYSA-N 408.451 2.036 0 40 HEAB COc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3ccc(F)cc3Cl)C2=O)cc1 7498141 FNRGYWUVTGCNFH-UHFFFAOYSA-N 405.769 2.422 0 40 HEAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)Cn2ccccc2=O)cc1 7780226 OEYWNZOADJVBHH-UHFFFAOYSA-N 411.483 2.308 0 40 HEAB COc1ccc(CSCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 7871848 MOYAMKKSHJCQHT-UHFFFAOYSA-N 420.556 2.462 0 40 HEAB C[C@@]1(c2ccco2)NC(=O)N(CC(=O)N2CCS[C@@H]2c2ccccc2F)C1=O 8546674 WVFBWSFROVIVQS-APWZRJJASA-N 403.435 2.460 0 40 HEAB CC(=O)N1CCc2ccccc2[C@H]1c1c(O)[nH]c(=O)n(-c2ccc(C)c(C)c2)c1=O 8914186 NDFYIIARXUWNHJ-FQEVSTJZSA-N 405.454 2.342 0 40 HEAB O=C(NCc1ccccn1)C(=O)N[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc21 9061160 XEOSHSWWYGIKCP-FQEVSTJZSA-N 400.438 2.102 0 40 HEAB Cc1csc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccco3)n2C)n1 9328867 NXHDWHNHSPKOOU-SNVBAGLBSA-N 406.493 2.222 0 40 HEAB COc1ccc(N([C@@H](C)C(=O)NCCCOC(C)C)S(C)(=O)=O)cc1Cl 10357043 LUWXHXZSHWQQBI-ZDUSSCGKSA-N 406.932 2.434 0 40 HEAB COC(=O)C1CCN(C(=O)c2cc(=O)c(OCc3cccc(OC)c3)co2)CC1 11856916 PWMIVEMASJBRNO-UHFFFAOYSA-N 401.415 2.253 0 40 HEAB CC(=O)c1ccc(OC[C@@H](O)CSc2ccc(S(=O)(=O)N(C)C)cn2)cc1 12550753 MQNLGORFQZIQET-OAHLLOKOSA-N 410.517 2.067 0 40 HEAB CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C 13718974 LRJOMUJRLNCICJ-KSFWRXLCSA-N 402.487 2.128 0 40 HEAB biogenic Nc1nnc(S[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)s1 13858015 BUQVEGLNRIDVNI-ZDUSSCGKSA-N 421.529 2.240 0 40 HEAB Cc1c(F)cccc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 15108390 UWFIHXFRQNISAQ-UHFFFAOYSA-N 408.451 2.173 0 40 HEAB Cc1cc(C)c(S(=O)(=O)NCC(=O)N2CCO[C@@H](c3ccccc3)C2)cc1C 16847490 DCWHAMVUTWETSC-LJQANCHMSA-N 402.516 2.490 0 40 HEAB Cc1ccc(NC(=O)[C@H](C)OC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1F 17042033 FCMXMZKYRAIUPK-ZDUSSCGKSA-N 405.426 2.259 0 40 HEAB CS(=O)(=O)N1CCc2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)ccc21 17363017 QUTDCYKCRJSZLM-UHFFFAOYSA-N 413.543 2.403 0 40 HEAB Cc1nc([C@@H]2CCCN(C(=O)c3cc(-c4ccc(F)cc4)n(C)n3)C2)ncc1C(N)=O 19763555 LJFSYRMQTDSJIR-OAHLLOKOSA-N 422.464 2.443 0 40 HEAB O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2ccc(F)cc2)CC1 20616804 IVTPEMUYVXWVPD-UHFFFAOYSA-N 424.476 2.348 0 40 HEAB Cc1cc(OCC(=O)NCc2ccco2)nc(N2CCN(c3ccccc3)CC2)n1 21361001 ZUGQDDJYYUJACV-UHFFFAOYSA-N 407.474 2.400 0 40 HEAB Nc1cccc2c1C(=O)N(CN1CCN(Cc3c(F)cccc3Cl)CC1)C2=O 22924411 RBCQPCHMNBBYSZ-UHFFFAOYSA-N 402.857 2.433 0 40 HEAB COc1ccc(CN2CCN(C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)cc1F 24601362 LULNLRMSEHEUPR-UHFFFAOYSA-N 406.479 2.196 0 40 HEAB CC(C)CN(Cc1cc(F)cc2c1OCOC2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 26914931 GOELQSJGDGJHBH-UHFFFAOYSA-N 420.485 2.443 0 40 HEAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OC)c(C)c3OC)C2=O)o1 33687570 HYQWMWMRPMZFII-ZROIWOOFSA-N 400.387 2.485 0 40 HEAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(Cc3ccccn3)CC2)c2ccccc21 36367163 PHYAETGUWRKPRX-NRFANRHFSA-N 408.458 2.064 0 40 HEAB O=C(CN1CCC(C(=O)Nc2ccc(-n3cnnn3)cc2)CC1)Nc1ccc(F)cc1 38581056 WSUNPBFCPLWYHT-UHFFFAOYSA-N 423.452 2.091 0 40 HEAB O=C(CS[C@H]1CC(=O)N(c2ccccc2)C1=O)Nc1ccc(-n2cccn2)nc1 40052059 CGZVQQYUBPDGNW-INIZCTEOSA-N 407.455 2.271 0 40 HEAB Cc1cccc(N2C(=O)CN(CCc3ccc(F)cc3)[C@H]3CS(=O)(=O)C[C@H]32)c1 57747510 RSSQJOMTJOCQAR-VQTJNVASSA-N 402.491 2.191 0 40 HEAB COc1cccc(/C=C/C(=O)NCC(=O)N(C)Cc2cccnc2)c1OC(F)F 58191081 KSSDLHRJEPOBOD-CMDGGOBGSA-N 405.401 2.480 0 40 HEAB COc1ncc([C@]2(O)CC[C@H]3CN(Cc4c[nH]nc4C(C)(C)C)C[C@H]32)c(OC)n1 72392640 YKTAUYLGHYNCSW-CQURBHOASA-N 401.511 2.244 0 40 HEAB Cc1nc(Cn2ncc3ccccc3c2=O)cc(N[C@@H](C)C(=O)N2CCCCC2)n1 72399276 LKYKOSVZDDUDGV-HNNXBMFYSA-N 406.490 2.356 0 40 HEAB CCS(=O)(=O)c1ccc2oc(CN3CCN(Cc4ccccn4)CC3)nc2c1 84811667 KBIGOVUTIYRTPI-UHFFFAOYSA-N 400.504 2.334 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)Cn1c(C)nc3ccc(F)cc3c1=O)CC2 95479401 YENRKRQSQBURDH-UHFFFAOYSA-N 411.433 2.446 0 40 HEAB 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)CC[C@H](O)C[C@H]1[C@H](O)[C@@H]3O 118915990 COCMFMBNEAMQMA-BQXDURTBSA-N 424.578 2.420 0 40 HEAB CCOC(=O)C1CCN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)CC1 222554684 OQDJJUUSLIASJH-UHFFFAOYSA-N 410.536 2.343 0 40 HEAB Cc1cccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c1 224986512 FOWBINZTLRAHMF-UHFFFAOYSA-N 403.504 2.236 0 40 HEAB COC(=O)c1cccc(NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)c1C 225745634 ZXLHXSWLDJVZID-UHFFFAOYSA-N 408.451 2.321 0 40 HEAB CSc1nnc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)s1 225861925 BLZYIRJPRNKGDU-SNVBAGLBSA-N 420.925 2.079 0 40 HEAB COc1cc(OC)c(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(OC)c1 408550246 FFCITZDCIQWTQA-MHWRWJLKSA-N 406.460 2.371 0 40 HEAB C[C@H]1CN(c2ccc(NC(=O)c3ccc(CS(C)(=O)=O)cc3)cn2)C[C@H](C)O1 506308831 YQAGXHRLLWKCFW-GJZGRUSLSA-N 403.504 2.492 0 40 HEAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 575426128 NCCFBLIIYOLXTG-MRXNPFEDSA-N 409.485 2.076 0 40 HEAB CCOc1ccccc1NC(=O)N1C[C@H]2CN(c3ccc4nnc(C)n4n3)C[C@@H]2C1 1888914725 JBGMLBOVIJPHQM-HZPDHXFCSA-N 407.478 2.432 0 40 HEAB COc1cccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)c1 4472835 FHKZGJRODFJZBQ-RNEXODBNSA-N 413.470 2.477 0 40 HEAB O=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1C(F)(F)F 5875186 KFSOJGVXNRHWRT-UHFFFAOYSA-N 413.352 2.052 0 40 HEAB Cc1nnc(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)n2C)s1 6530684 GAVFOQXGKJGRHC-UHFFFAOYSA-N 414.520 2.367 0 40 HEAB Cc1sc2nc([C@H](C)OC(=O)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)[nH]c(=O)c2c1C 6544581 ZHJRSDMMZJYVSG-DRZSPHRISA-N 417.487 2.381 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C=C[C@@]3(CN(CCc4ccccc4)C(=O)[C@@H]13)O2 6764444 IVKMPXCBBGKRGU-WTMJVXIESA-N 418.449 2.379 0 40 HEAB CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(Br)o2)NC(=O)N[C@H]1C 7983707 GHJNGTUQVUDFOL-IWGCBNPKSA-N 413.224 2.117 0 40 HEAB CC(C)CN(C(=O)CCNC(=O)c1ccccc1Cl)[C@H]1CCS(=O)(=O)C1 8128569 UINJGHQFEUFYAC-AWEZNQCLSA-N 400.928 2.132 0 40 HEAB CCCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2ccc(Cl)cc2)n(C)c1=O 8725122 JEVPSMITYZOYMT-UHFFFAOYSA-N 400.870 2.356 0 40 HEAB CCOc1ccc(CNC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)CC)cc1 10448977 FSACPOUOWGWFKJ-UHFFFAOYSA-N 420.487 2.287 0 40 HEAB CC1CCN(c2nnc(S[C@@H](C(=O)NC(N)=O)C(C)C)n2Cc2ccco2)CC1 11541870 CDZGQUUHNKWPQI-OAHLLOKOSA-N 420.539 2.467 0 40 HEAB CCc1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)cc1 11858079 PESPZBPWIQZQEH-UHFFFAOYSA-N 408.501 2.425 0 40 HEAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(n2cnc3cccnc32)CC1 12144600 DQNVROQPOAONEP-UHFFFAOYSA-N 400.460 2.228 0 40 HEAB O=C(CSc1nnnn1Cc1cccs1)N1CCN(Cc2cccs2)CC1 12695385 KOKCEJMKSVULHM-UHFFFAOYSA-N 420.589 2.281 0 40 HEAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C=O)CC3)ccc2C)c1 13646084 JHUCCFPHLAJOPK-UHFFFAOYSA-N 401.488 2.018 0 40 HEAB Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)cc1S(=O)(=O)N(C)C 14279051 DPRRSDLCVTWCAW-OAHLLOKOSA-N 405.451 2.449 0 40 HEAB CCS(=O)(=O)N(CC(=O)NCc1ccccc1C)c1ccc2c(c1)OCCO2 14400632 OJVKKMAXUUWHIP-UHFFFAOYSA-N 404.488 2.239 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1 15358983 ZAVLOTVZGLSVIW-CYBMUJFWSA-N 411.501 2.306 0 40 HEAB COc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(C)=O)CC2)c1 17089263 DOCVEHTXGRITLI-UHFFFAOYSA-N 412.515 2.491 0 40 HEAB COc1ccccc1CCC(=O)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1 19569821 DLOYXHIEIWPQIK-UHFFFAOYSA-N 421.497 2.391 0 40 HEAB Cc1ncc(C(=O)N2CCC(c3ccc(C(=O)N4CCCC4)c(N)n3)CC2)c(C)n1 19765996 OEJVRHTVKKYIKW-UHFFFAOYSA-N 408.506 2.326 0 40 HEAB Cc1cc(Cl)ccc1Nc1nc(N2CCN(CCO)CC2)nc2c1cnn2C 21873490 QUBACAFWBVYYHO-UHFFFAOYSA-N 401.902 2.183 0 40 HEAB COCCCNC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 22233420 IHMLTGJMGHLDNN-UHFFFAOYSA-N 424.494 2.323 0 40 HEAB CCc1nc2sc([C@H](c3cccc(C)c3)N3CCN(CCO)CC3)c(O)n2n1 22578263 FSOLIEYLQCQZTP-KRWDZBQOSA-N 401.536 2.067 0 40 HEAB Cc1cccc(C)c1NC(=O)CN1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 22789513 OPHCZPNSUGNSDI-UHFFFAOYSA-N 405.502 2.296 0 40 HEAB Cc1cccc(NC(=O)CN2CCN(CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)c1C 22930792 BJTHOELULFDKSV-QZTJIDSGSA-N 400.567 2.364 0 40 HEAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)C1=O 23954598 NXMLRJYMAMHSTE-JOCHJYFZSA-N 414.506 2.160 0 40 HEAB CCCCc1noc(CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)n1 25454900 PLRWZEHVOSQRAE-UHFFFAOYSA-N 418.523 2.343 0 40 HEAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)[C@H]1CCCc2ccccc21 25673371 OCMGNILCVKOALG-FQEVSTJZSA-N 414.527 2.444 0 40 HEAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)Nc1ccc(N2CCCC2=O)cc1 27109277 PAYKIUOXRDQOAK-BXWFABGCSA-N 402.520 2.478 0 40 HEAB CCc1nc(N2CCN(C(=O)Cc3ccc(OC)cc3)CC2)c2c(n1)c(C)nn2C 28557543 HBSBZXRKXSWNAH-UHFFFAOYSA-N 408.506 2.134 0 40 HEAB COCc1c(C(=O)N2CCN(CC(=O)NC3CC3)CC2)sc2cccc(F)c12 36389570 LLGSDRZSWXIESA-UHFFFAOYSA-N 405.495 2.223 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(F)c1 36446817 ZNCALZTXNXIRKQ-UHFFFAOYSA-N 405.495 2.220 0 40 HEAB CS(=O)(=O)N1CC[C@@H](C(=O)NCCSCc2ccco2)Oc2ccccc21 38852145 RFZRFSFNULAEGL-KRWDZBQOSA-N 410.517 2.246 0 40 HEAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)[C@@H]2CC(=O)Nc3ccccc32)cc1 39538405 SMVGYDNSODFROD-GOSISDBHSA-N 415.515 2.257 0 40 HEAB COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(Cn2ccccc2=O)cc1 40135019 ZZOWGQGFPFJAEG-UHFFFAOYSA-N 414.439 2.404 0 40 HEAB CCOc1ccc(CNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 44912718 KXRWIHCHABEDEF-LJQANCHMSA-N 404.488 2.237 0 40 HEAB O=C(NC[C@H]([C@H]1CCOC1)N1CCOCC1)Nc1cccc(Oc2ncccn2)c1 58268962 MUGYXGNEGAYLQW-QFBILLFUSA-N 413.478 2.128 0 40 HEAB CCN(C)S(=O)(=O)c1c(C)nn(CC(=O)N2CCCc3cc(OC)ccc32)c1C 59852822 UHGLUOYXSYWIAP-UHFFFAOYSA-N 420.535 2.128 0 40 HEAB C[C@H](C(=O)Nc1nncs1)N1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2 72327634 DZZVLTPIFNUYDV-CWTRNNRKSA-N 400.460 2.282 0 40 HEAB CC(C)(C)NC(=O)CN1C(=O)N2CCN=C2c2cnn(-c3ccc(Cl)cc3)c21 72347761 GDNDPTKMJNWTJR-UHFFFAOYSA-N 400.870 2.443 0 40 HEAB Cc1cc(N(C)C)cc(C)c1NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21 89587246 ONFNYIOPHKXJMO-UHFFFAOYSA-N 400.504 2.389 0 40 HEAB COc1ccc([C@H](NC(=O)C2CCN(c3cncc4nnnn34)CC2)C(C)C)cc1 89801707 OEJDFDQBOIKXKT-HXUWFJFHSA-N 409.494 2.258 0 40 HEAB Cn1cc(-n2cc(C(=O)NC[C@H]3CCCCN3Cc3ccccc3)ccc2=O)cn1 95940420 RHAFBDYNULGPPZ-HXUWFJFHSA-N 405.502 2.356 0 40 HEAB CN(C)c1cccc(C(=O)N2CC[C@]3(C2)CN(c2cccc(F)c2)C(=O)CN3C)c1 96050263 ZRTYHBJVGBOKSL-QHCPKHFHSA-N 410.493 2.455 0 40 HEAB Cc1ccc(C(=O)NC[C@H]2CC[C@H](c3nnc(-c4cnccn4)o3)CC2)c(=O)n1C 100156097 MXFFVFSAQLWZPV-GASCZTMLSA-N 408.462 2.238 0 40 HEAB Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)no1 102539729 KNVAISCCUKLPIG-HZPDHXFCSA-N 409.398 2.234 0 40 HEAB CC(C)Oc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 113958205 NIAUNMAPIAMEKA-UHFFFAOYSA-N 418.515 2.425 0 40 HEAB COC(=O)Nc1ccc(S(=O)(=O)N2CCC(Oc3cc(C)oc(=O)c3)CC2)cc1 206977136 YYPGVQWCSQUKQC-UHFFFAOYSA-N 422.459 2.359 0 40 HEAB O=C(CN1CCCCS1(=O)=O)N1CCC[C@@H](c2ncc(Cc3ccccc3)o2)C1 257261087 LFQXGZIOEYTMMV-GOSISDBHSA-N 417.531 2.397 0 40 HEAB COCCN1CC[C@@]2(CN(C(=O)c3ccco3)C[C@@H]2c2cn(C(C)C)cn2)C1=O 306137968 RLJLGMCEBUUHGG-IERDGZPVSA-N 400.479 2.162 0 40 HEAB Cc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1C 408619721 IRPOTIXOMAFCMM-UHFFFAOYSA-N 404.488 2.342 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N2CCC(C(N)=O)CC2)cc1 409326692 DGLNPXDCDYMKMO-UHFFFAOYSA-N 415.515 2.158 0 40 HEAB CCC[C@@H](C)N1C[C@H]2C(=O)NC3(CCN(C(=O)c4cc(C5CC5)on4)CC3)[C@H]2C1 585106317 SNRAGRVLZAMSCC-OIISXLGYSA-N 400.523 2.393 0 40 HEAB O=c1ccc(-n2cccn2)nn1CC1CCN(c2cc(C(F)(F)F)ncn2)CC1 585502206 QAWZUDMBAXQQJJ-UHFFFAOYSA-N 405.384 2.154 0 40 HEAB CNC(=O)CCOc1ccc(NS(=O)(=O)c2cc3c(cc2F)NC(=O)CC3)cc1 591685143 NCPJZDUMXYFAJI-UHFFFAOYSA-N 421.450 2.026 0 40 HEAB CC(C)(C)Nc1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(N2CCOCC2)n1 1443801 GZKUECONSXRYTI-UHFFFAOYSA-N 423.477 2.257 0 40 HEAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1 3555451 VHOSRNFQCPECPZ-UHFFFAOYSA-N 403.504 2.264 0 40 HEAB CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@]12C(=O)N(C)c1ccccc12 4295336 DHFLUJGFHVJHIE-QHCPKHFHSA-N 418.405 2.181 0 40 HEAB Cc1ccc(-n2ccn(CC(=O)NCc3ccccc3Cl)c(=O)c2=O)cc1F 4569960 MXDWYNPXCZDUBB-UHFFFAOYSA-N 401.825 2.417 0 40 HEAB O=C(N[C@H]1CCS(=O)(=O)C1)/C(=C\c1ccccc1)NC(=O)c1ccccc1Cl 5002853 IJOMDSWOWLJFPN-BRFSQIRFSA-N 418.902 2.414 0 40 HEAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)Nc1cccc(N2CCCC2=O)c1 6988623 KERRXAFBWBNNLD-UHFFFAOYSA-N 420.469 2.309 0 40 HEAB Cc1nc(-c2ccc(CNC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)s2)cs1 7118752 QIFZTQJKILWZSJ-UHFFFAOYSA-N 412.496 2.500 0 40 HEAB CCCN(CC(=O)N1CCN(c2ccccn2)CC1)Cc1nnc(-c2ccco2)o1 7589564 NKKXWDXQSLTYLW-UHFFFAOYSA-N 410.478 2.285 0 40 HEAB C[C@H](OC(=O)c1ccc(-c2ccccc2F)o1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 8258185 GKPGODQHAGXYMP-STQMWFEESA-N 409.435 2.277 0 40 HEAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)c1ccc(N2CCCC2=O)cc1 8325645 SDSVXYLRNKSJPB-HSZRJFAPSA-N 419.437 2.226 0 40 HEAB COc1cc(CN2C(=O)NC(=O)[C@]3(Cc4cc(C)ccc4N(C)C3)C2=O)cc(OC)c1 9015661 JYGSBUIYZPBTFI-HSZRJFAPSA-N 423.469 2.270 0 40 HEAB O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)N[C@H]1CCS(=O)(=O)C1 9545472 YWMNPXGEIOVPIZ-JTQLQIEISA-N 419.550 2.198 0 40 HEAB C[C@H](Sc1nnnn1Cc1cccs1)C(=O)NCc1ccc2c(c1)OCO2 9647590 XSSGLSJVPBSWQI-NSHDSACASA-N 403.489 2.309 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)CSc2nncn2-c2ccc(Cl)cc2)cc1 12274150 NHIDCJFEHYTYFA-UHFFFAOYSA-N 423.907 2.299 0 40 HEAB Cc1ccc(Cl)cc1NC(=O)COC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 12602783 DHCXGVYSLPHULF-HUUCEWRRSA-N 404.850 2.471 0 40 HEAB Cc1ccc(Br)cc1S(=O)(=O)N1C[C@@H](C(N)=O)Oc2ccccc21 12879192 HTPWNFYFEVOZOF-AWEZNQCLSA-N 411.277 2.199 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cnc3c(c2)c(C)nn3C)cc1C 12951609 KXLLQCDZDLOFDK-UHFFFAOYSA-N 401.492 2.153 0 40 HEAB C[C@@H](Sc1nnc(NC[C@H]2CCCO2)s1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 13127470 CZZHHBTWUSYDBA-MWLCHTKSSA-N 420.520 2.418 0 40 HEAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CC3(C(=O)O)CCCC3)cc2)C[C@@H](C)O1 13251405 JNRZYHCNMTZCLF-HUUCEWRRSA-N 424.519 2.458 0 40 HEAB O=CN1CCN(C(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)CC1 13649850 BVMNFJCIJSKJTL-JOCHJYFZSA-N 409.511 2.375 0 40 HEAB NS(=O)(=O)c1ccc(Br)c(C(=O)N2CCN(c3ccccc3)CC2)c1 15345625 QNFIBRNHMBRTHL-UHFFFAOYSA-N 424.320 2.059 0 40 HEAB COC(=O)C[C@@H](NC(=O)Cc1c(C)nc2nc(SC)nn2c1C)c1ccccc1 15545151 WKKXXDRCWCQFSO-MRXNPFEDSA-N 413.503 2.426 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)Cc2csc(-c3cccs3)n2)cc1 17126660 BEDCGYHGZXJQKK-UHFFFAOYSA-N 407.542 2.420 0 40 HEAB CNS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)cc1 18588515 UFOYONDCUVYUQH-ZDUSSCGKSA-N 402.472 2.267 0 40 HEAB COc1ccccc1CCC(=O)N1C[C@H]2CCc3cn(CCNC(C)=O)nc3[C@H]2C1 19021934 FBJYUJWDZZYHTL-QUCCMNQESA-N 410.518 2.149 0 40 HEAB COc1ccc(S(=O)(=O)Nc2cccc(-c3nncn3C)c2)cc1NC(C)=O 19022210 GPYDNRQTOZXGQQ-UHFFFAOYSA-N 401.448 2.250 0 40 HEAB O=S(=O)(c1c[nH]nc1-c1ccncc1)N1CCN(Cc2ccc(F)c(F)c2)CC1 19292946 NCAGOFQYFZDHTC-UHFFFAOYSA-N 419.457 2.256 0 40 HEAB CCc1nn(C)c(C(=O)N2CCC[C@H](c3cc4nc(N(C)C)ncc4c(=O)[nH]3)C2)c1C 19521014 SEGROWPQLJPVNE-AWEZNQCLSA-N 423.521 2.008 0 40 HEAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2cccnc2)N1CCN1CCOCC1 20308154 QFGNPMQOEIKHGV-LJQANCHMSA-N 409.417 2.205 0 40 HEAB CCN1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@H]3C)cc2)CC1 22920443 WMRJVISAFWRRDB-HDICACEKSA-N 422.595 2.214 0 40 HEAB COc1ccc(NC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c2cccc(C)c2)cc1 24372314 MJBKNMSKNHRRLI-GOSISDBHSA-N 404.488 2.175 0 40 HEAB Cc1nc(SCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)sc1CC(N)=O 24902396 PVDLVGYWEXTJCG-UHFFFAOYSA-N 415.544 2.416 0 40 HEAB O=C(CNC(=O)[C@H]1CCCN(c2cnccn2)C1)Nc1ccccc1Br 29837194 JLRNCTQTPTUERH-ZDUSSCGKSA-N 418.295 2.210 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 32748250 PKQULVAABUCNHN-FQEVSTJZSA-N 410.426 2.432 0 40 HEAB Cc1ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)N2CCN(C(=O)C3CC3)CC2)cc1 40050887 BFEWHCGAEJGLIG-FQEVSTJZSA-N 414.550 2.290 0 40 HEAB COc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)c(OC)c1 40266262 NIXQIDMMRGVNSS-CQSZACIVSA-N 405.418 2.110 0 40 HEAB O=C(COc1ccccc1)Nn1ccc2c(nnc3c(-c4ccccc4)cnn32)c1=O 40388269 XAKQPFQHRYVFEF-UHFFFAOYSA-N 412.409 2.255 0 40 HEAB C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)C(=O)NCCc1c[nH]c2ccccc12 41098139 WXILLNSUHSSQCV-SJLPKXTDSA-N 418.497 2.384 0 40 HEAB biogenic Cc1ccccc1OC[C@@H](C)NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1 44852686 WYCNIJVQBWQKEN-DNVCBOLYSA-N 404.488 2.106 0 40 HEAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H](C(=O)NC2CC2)C1)c1ccco1 50446054 WHJWCNLFBPLQQD-IEBWSBKVSA-N 409.486 2.138 0 40 HEAB COc1ccccc1CCN1CC(=O)N(c2cccc(C)c2)[C@@H]2CS(=O)(=O)C[C@@H]21 57747521 GBNGIEMJZSKBOZ-VQTJNVASSA-N 414.527 2.061 0 40 HEAB CC(=O)NCc1ccc(S(=O)(=O)N2CC(OCCCc3ccccc3)C2)s1 72313131 QAFKVAUODQSCAT-UHFFFAOYSA-N 408.545 2.407 0 40 HEAB CCCc1nn(CC(=O)NC[C@H]2CCCN2CC)c(=O)c2cc3ccsc3n12 72335267 QMMCXOVHOOJYIW-OAHLLOKOSA-N 401.536 2.264 0 40 HEAB COc1ccc(CCS(=O)(=O)NC[C@@H](c2ccc3c(c2)CCO3)N(C)C)cc1 90607258 WCNZFGYMLKXDJL-FQEVSTJZSA-N 404.532 2.395 0 40 HEAB O=C(c1cc(Br)ccc1-n1ncnn1)N1CC[C@@]2(O)CCCC[C@@H]2C1 94993207 OKHWUNWWGOJHHN-PXAZEXFGSA-N 406.284 2.192 0 40 HEAB O=c1c2ccccc2nc(SCCN2CCCS2(=O)=O)n1Cc1ccco1 95430748 AGRZDPMEALPKOM-UHFFFAOYSA-N 405.501 2.165 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C 97975749 MOVRKLZUVNCBIP-TZCXMLSTSA-N 400.471 2.337 0 40 HEAB biogenic CN(Cc1cccnc1)C(=O)CCNS(=O)(=O)c1cccc(Br)c1 98067455 CYBBFHLQEAOMDK-UHFFFAOYSA-N 412.309 2.171 0 40 HEAB O=C([C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC[C@H]1CO 101506353 RRIJLIXAHJTVJL-UXLLHSPISA-N 414.955 2.408 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2ccccc2F)cc1OC 226036773 XPFPZYNMFXWYFN-UHFFFAOYSA-N 410.467 2.122 0 40 HEAB CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCOCC3)c2)cc1 408612941 ZRLCLZMLHVVGNE-UHFFFAOYSA-N 417.487 2.227 0 40 HEAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)cc3)CC2=O)cc1 408650068 AJYBPNPCOHOCCX-INIZCTEOSA-N 410.426 2.316 0 40 HEAB O=C(NCCCN1CCN(c2ccccc2)CC1)N[C@H]1CCN(c2ccccn2)C1 509765671 FNLVUWHYIRPRHV-FQEVSTJZSA-N 408.550 2.172 0 40 HEAB Cn1c(-c2ccc3ccccc3c2)nnc1N1CCC([C@]2(C)NC(=O)NC2=O)CC1 575908718 JQAKRJNEXBBYKT-QFIPXVFZSA-N 404.474 2.450 0 40 HEAB O=C(NCc1cc(F)cc(F)c1)[C@H]1C[C@@]2(CO1)CN(Cc1nccs1)CCO2 585102148 CLXSSTDVYYRTCE-APWZRJJASA-N 409.458 2.098 0 40 HEAB CCOC(=O)[C@]12CCCN(C(=O)c3ccccc3C)C[C@H]1CN(CCN(C)C)C2 585108087 VMWVCEDJDCMVIX-XXBNENTESA-N 401.551 2.274 0 40 HEAB OC[C@H]1[C@H](O)C[C@@H](NCc2ccccn2)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 604382636 WIQKPOMQLZJSFQ-UGESXGAOSA-N 408.477 2.368 0 40 HEAB biogenic,in-vitro CO[C@H]1CCN(C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)C1 1565522449 IMJNAFWKLXFNIK-HNNXBMFYSA-N 403.342 2.323 0 40 HEAB Cc1nc(O)nc(O)c1CCC(=O)N1CCOC[C@H]1c1ccc(Br)cc1 1640990662 QLULIABUOUXXIC-HNNXBMFYSA-N 422.279 2.491 0 40 HEAB O=C(NCc1ccccc1)[C@H]1C[C@@]2(CO1)CN(Cc1ncc(C(F)(F)F)[nH]1)CCO2 2056225753 AVHCUROMJQMIKD-BEFAXECRSA-N 424.423 2.105 0 40 HEAB O=C1CN(C2CCN(c3cc(=O)n4ccccc4n3)CC2)C(=O)N1c1ccccc1 2298094943 POUMXTOYROMMBX-UHFFFAOYSA-N 403.442 2.132 0 40 HEAB Cc1nn(-c2ccccc2)c2c1CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@H]1CCCCN21 2631577 WMQBGEBKTJWRET-QGZVFWFLSA-N 407.474 2.133 0 40 HEAB COc1ccc([C@H](CNC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)N(C)C)cc1 3452183 XKNWJTSCQXTCGD-FQEVSTJZSA-N 419.547 2.043 0 40 HEAB CCc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 3547351 UZFHWESRWSTBAT-UHFFFAOYSA-N 406.479 2.300 0 40 HEAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)C(=S)NC[C@H]3CCCO3)cc2c1 4133051 AIJYEBOIXKQSPU-GOSISDBHSA-N 419.547 2.165 0 40 HEAB COc1ccc(C2=NN3C(=NC(C)=C(C(N)=O)[C@@H]3c3ccc(F)cc3)N2)cc1OC 4279797 QPKSVLWZDKPQEI-SFHVURJKSA-N 409.421 2.280 0 40 HEAB C[C@]1(C(=O)N(CC(=O)NC2CCCC2)Cc2ccco2)CC(=O)N=C2C=CC=CN21 4409815 VWBPMAZMFVSINO-JOCHJYFZSA-N 410.474 2.140 0 40 HEAB COc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C(=O)N1CCCC1 4999247 NYGPGLLXGMBLJS-UHFFFAOYSA-N 418.471 2.138 0 40 HEAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NC1CCCCC1 5571863 VLVSPWJPOSLWFU-MRXNPFEDSA-N 422.547 2.468 0 40 HEAB COc1ccccc1Cn1c(NCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 6553960 VFCYCXDHJFLCJU-UHFFFAOYSA-N 405.458 2.103 0 40 HEAB COc1ccc(OCC(=O)N(Cc2cccc(F)c2)[C@H]2CCS(=O)(=O)C2)cc1 6810973 JEXTYCSWAXGBIK-KRWDZBQOSA-N 407.463 2.429 0 40 HEAB C[C@@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4C[C@H](O)C[C@@H]4C(N)=O)c23)C1 6882245 SFTYAXBSOLFWDU-UXIGCNINSA-N 409.515 2.303 0 40 HEAB CCOC(=O)CS[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 7506428 WACNNKVKIUGGJK-ZDUSSCGKSA-N 400.522 2.094 0 40 HEAB CCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)cc1 8038305 VSGBKJWSSRNALK-KRWDZBQOSA-N 423.469 2.233 0 40 HEAB C[C@@H](C(=O)O[C@H](C)C(=O)N(C)Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 8708594 SLXSVKLIWPQNCL-CIRFHOKZSA-N 400.475 2.140 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ncc(C)s3)C2)cc1 9305637 CBFIRYILGAVUJL-AWEZNQCLSA-N 422.532 2.449 0 40 HEAB COc1ccc(NCCn2c(C)c(C)n3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1Cl 10049307 AOLXLRRGRSCHSY-UHFFFAOYSA-N 416.869 2.067 0 40 HEAB Cc1ccc(-c2nnc3n(Cc4ccccc4)c4c(=O)n(C)c(=O)n(C)c4n23)cc1 10968558 HLCPAEQJBSYPRR-UHFFFAOYSA-N 400.442 2.105 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCN(c3cc(OC(C)C)nc(C)n3)CC2)cc1 12224909 LISAXQWGTBTQHW-UHFFFAOYSA-N 420.535 2.482 0 40 HEAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@H](NC(=O)CN2C(=O)CSC2=O)C1 12238453 FXJSVFNRNKDKIJ-CQSZACIVSA-N 411.487 2.364 0 40 HEAB CCn1c(S[C@@H](C)C(=O)Nc2cc(C)on2)nc2cc(S(N)(=O)=O)ccc21 12520415 PVEBJGVPCRQGGS-JTQLQIEISA-N 409.493 2.119 0 40 HEAB C[C@@H]1Oc2ccccc2N(CCC(=O)N2CCN(C(=O)c3ccccc3)CC2)C1=O 12978811 LXRAKPJISQLTAG-KRWDZBQOSA-N 407.470 2.175 0 40 HEAB O=c1c2ccccc2nnn1CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1 14187662 RRSRWJVFMFEVLE-UHFFFAOYSA-N 404.396 2.375 0 40 HEAB O=C(O)CCN1C(=O)[C@H]2[C@@H](Sc3[nH]c(=O)sc3[C@H]2c2ccc(Cl)cc2)C1=O 16712713 FWFUBMTZVJRQNE-DMDPSCGWSA-N 424.887 2.156 0 40 HEAB COc1ccc(-c2noc(Cn3cnc4c(nnn4-c4ccccc4)c3=O)n2)cc1 16843139 CHXWOTZBLSFPGF-UHFFFAOYSA-N 401.386 2.084 0 40 HEAB CCc1c(C)nc(-n2nc(C)cc2C)n(CC(=O)Nc2ccc3c(c2)OCO3)c1=O 17317012 YIAXUWRJPQYJMU-UHFFFAOYSA-N 409.446 2.284 0 40 HEAB CCOc1ccc(S(=O)(=O)NCCC(=O)NCCOc2ccc(C)cc2)cc1 18074855 MFWLBTYRCGWLBT-UHFFFAOYSA-N 406.504 2.257 0 40 HEAB CCCOc1ccc(N2C(=O)C[C@H](N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1 18276740 DKEGVEPILINOFB-SFHVURJKSA-N 411.458 2.158 0 40 HEAB Cc1ccc(S(=O)(=O)CCC(=O)N2CCC[C@H](c3n[nH]c4nccnc34)C2)cc1 19211102 SLOCTOWDGGXQLL-HNNXBMFYSA-N 413.503 2.231 0 40 HEAB O=c1[nH]c(-c2cnccn2)nc2c1CN(C[C@H]1CCCN(Cc3ccccc3)C1)CC2 19371942 VGKQDFUSGYHHKB-IBGZPJMESA-N 416.529 2.497 0 40 HEAB COc1ccccc1CN1CCC[C@@H](c2nc3c(c(=O)[nH]2)CN(C(=O)C2CC2)CC3)C1 19570348 UXUCBTYCRDQUMN-GOSISDBHSA-N 422.529 2.453 0 40 HEAB Cc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)n1Cc1ccco1 22874840 VROFABPKBNZHLD-UHFFFAOYSA-N 401.488 2.366 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)s1 24975132 SCKGSMQUGVMHRU-UHFFFAOYSA-N 403.551 2.174 0 40 HEAB Cc1cc(NC(=S)NCCN2CCOCC2)ccc1I 25196942 XTIIRYSJVMTHHL-UHFFFAOYSA-N 405.305 2.218 0 40 HEAB CS(=O)(=O)Nc1cc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)ccc1F 25670370 AKAWMQVESXDSLV-UHFFFAOYSA-N 420.871 2.263 0 40 HEAB C[C@@H](C(=O)NC(=O)NC1CC1)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 27774036 MDCHXQUOTXVTEQ-ZDUSSCGKSA-N 414.428 2.080 0 40 HEAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N(Cc1ccccc1F)C1CC1 32819227 BJQNUYZQVPDMAH-CYBMUJFWSA-N 401.463 2.444 0 40 HEAB C[C@H](OC(=O)c1ccc(CCNS(C)(=O)=O)cc1)C(=O)N(C)C1CCCCC1 32841066 KETPLEHAUYSHIN-HNNXBMFYSA-N 410.536 2.115 0 40 HEAB Cc1cc(NC(=O)[C@H](C)SCC(=O)NCc2ccc(C(=O)N(C)C)cc2)no1 32905507 JRFFMQFIYRKHNF-ZDUSSCGKSA-N 404.492 2.061 0 40 HEAB COc1ccc2c(C)cc(SCC(=O)NCCN3C(=O)CSC3=O)nc2c1 38145478 YUDYLOGZJLOGEB-UHFFFAOYSA-N 405.501 2.456 0 40 HEAB COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccccc1 40051878 RVXQHGFGJYAMBD-UHFFFAOYSA-N 418.471 2.275 0 40 HEAB CN(C)c1ncccc1CNC(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1 48253751 MTJUDSJXHMGZJZ-UHFFFAOYSA-N 417.473 2.327 0 40 HEAB Cc1cccc(NC(=O)Cn2cccc(S(=O)(=O)N3CCCCCC3)c2=O)c1 49409202 BKUSPXHHYXICMV-UHFFFAOYSA-N 403.504 2.360 0 40 HEAB CN(Cc1ccccc1)C(=O)Cn1nc(N2CCN(c3ccccc3)CC2)ccc1=O 49545567 BBJXNUYUIWKZJG-UHFFFAOYSA-N 417.513 2.229 0 40 HEAB COC(=O)c1ccc(Cl)c(Cc2noc(C(=O)NCc3c(C)nn(C)c3C)n2)c1 49546109 RVDOJFDNTJNSAI-UHFFFAOYSA-N 417.853 2.381 0 40 HEAB C[C@@H](C(=O)N(C)CC(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1)n1cccn1 54363441 CCSXHRNVZOIYLH-INIZCTEOSA-N 417.941 2.337 0 40 HEAB O=C(CNC(=O)N1CCN(c2ccc(F)cc2)CC1)NCCc1cccc(F)c1 71287386 JBOCJSFMJANJNE-UHFFFAOYSA-N 402.445 2.155 0 40 HEAB COc1ccc(N2C(=O)C[C@@H](c3c(C)nn(-c4ccccn4)c3N)C2=O)cc1OC 71289037 JTCOJYLIQFQGTH-AWEZNQCLSA-N 407.430 2.222 0 40 HEAB CC[C@H](CO)NC(=O)C(=O)Nc1c(Br)c(C)nn1-c1cc(C)cc(C)c1 89943554 QQSQJNRUBZNWLS-CYBMUJFWSA-N 423.311 2.386 0 40 HEAB COCc1ccc(CN2CCN([C@@H]3CCCN(C4CCOCC4)C3=O)CC2)cc1 95999810 JNGAXXISNZDNHL-JOCHJYFZSA-N 401.551 2.121 0 40 HEAB O=C([C@H]1CC(=O)N(c2n[nH]c3cccc(F)c23)C1)N1CCN(Cc2ccccc2)CC1 96344291 YUERZQCABMUGDX-KRWDZBQOSA-N 421.476 2.399 0 40 HEAB CCOc1ccc(N([C@H](CC)C(=O)Nc2ccccc2C(N)=O)S(C)(=O)=O)cc1 220675447 FCRSASFDILBQES-GOSISDBHSA-N 419.503 2.368 0 40 HEAB CC(=O)N1CCC(C(=O)N2CCO[C@@H](c3ccc(Nc4ccccn4)cn3)C2)CC1 257260315 LCHQNXWRDGKUHI-HXUWFJFHSA-N 409.490 2.379 0 40 HEAB Cc1cc(N2CCC[C@@](O)(CNC(=O)c3ccc(CN4CCCC4)cc3)C2)ncn1 257343856 ZURHEPGJPQDSNY-HSZRJFAPSA-N 409.534 2.142 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CNC(=O)C(=O)Nc1ccc(NC(C)=O)cc1 408555971 YHTSWGKRFHZDDQ-UHFFFAOYSA-N 418.837 2.000 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)cc1Cl 408651509 BDYRPTXHMMGPEG-CVSRONHPSA-N 423.252 2.282 0 40 HEAB CCS(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)C1 408713521 FSVKKMSOKUATTH-INIZCTEOSA-N 413.971 2.359 0 40 HEAB CN1C(=O)C[C@@H](CNCc2ccc(C(N)=O)cc2)[C@@H]1c1cnn(Cc2ccccc2)c1 509064566 CMEHGJJHURFUPA-NZQKXSOJSA-N 417.513 2.340 0 40 HEAB Cc1cc(CN2C(=O)CC3(CCN(C(=O)c4cccnc4)CC3)n3nccc32)no1 1772596506 NQPYFKONENWKTG-UHFFFAOYSA-N 406.446 2.143 0 40 HEAB CCOc1ccc(S(=O)(=O)NCC2(N3CCOCC3)CCSCC2)cc1F 1776008412 DGZNYLNYBCONNI-UHFFFAOYSA-N 418.556 2.101 0 40 HEAB COc1ccc(-c2ncnc(N3CC(N(C)C(=O)C4CCOCC4)C3)c2F)cc1 1776009373 XTKUOKFDIDQNBC-UHFFFAOYSA-N 400.454 2.365 0 40 HEAB O=c1nc2s/c(=C\C3=Cc4ccccc4OC3)c(=O)n2nc1Cc1ccc(F)cc1 703719 SKBZPTFUCHWMHO-ODLFYWEKSA-N 419.437 2.217 0 40 HEAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 4477318 HPKKNYVSFLYKRB-QHCPKHFHSA-N 422.485 2.319 0 40 HEAB O=C1CCc2cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc3c2N1CCC3 4850734 AIASVSSKCYPTDN-UHFFFAOYSA-N 400.456 2.119 0 40 HEAB COc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4ccc(Cl)cc4)cnc32)cc1 5033326 CDNRRAONHYIJAD-UHFFFAOYSA-N 410.821 2.278 0 40 HEAB Cc1cc(C(=O)O)cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c1C 5135035 GMIXLDZEMOLPFT-UHFFFAOYSA-N 412.489 2.053 0 40 HEAB COc1cc(CCC(=O)OCc2cc(=O)n3ccsc3n2)cc(OC)c1OC 5692952 CEPOYSSLDGMHKJ-UHFFFAOYSA-N 404.444 2.458 0 40 HEAB C[C@@H](OC(=O)Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(NS(C)(=O)=O)cc1 7026502 IIVPYYYNJRSLIZ-CYBMUJFWSA-N 419.455 2.186 0 40 HEAB O=C(CCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1cccs1 7785209 FLEIMASHAKAAAC-UHFFFAOYSA-N 406.529 2.385 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)c1C 8327981 JWGYWJBVRCKEPK-GOSISDBHSA-N 411.458 2.101 0 40 HEAB CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccccc3F)cc2C1 8840418 PVTUCEQIQNYFTD-UHFFFAOYSA-N 412.508 2.475 0 40 HEAB COc1ccc(OC)c([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(N)=O)cnn32)c1 9409670 NVHCRORSQNPPCN-OAHLLOKOSA-N 424.413 2.080 0 40 HEAB CNC(=O)c1cccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 9683379 QIKDKVLYGBLVMM-QGZVFWFLSA-N 421.906 2.491 0 40 HEAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N(C3CCCC3)C2=O)cc1OC 12371192 QBYOFQAHWWXKGR-QGZVFWFLSA-N 415.368 2.187 0 40 HEAB COc1ccccc1-n1nnnc1S[C@H](C)C(=O)NCc1ccc2c(c1)OCO2 14076903 IDVZVFSKOXPVRB-GFCCVEGCSA-N 413.459 2.197 0 40 HEAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C(=O)NC)cc2)C1=O 14094873 HEJNJTROGLCMTE-JOCHJYFZSA-N 408.458 2.232 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@H](C)c3ccc(F)cc3)CC2)cc1 16517604 QBBFYEDFEOWZBN-QGZVFWFLSA-N 419.522 2.318 0 40 HEAB CNC(=O)[C@]1(Cc2ccc(-c3ccncc3)cc2)CN(Cc2cnn(C)c2C)CCO1 19553733 JTZORGJHJOLNSF-DEOSSOPVSA-N 419.529 2.350 0 40 HEAB CN(C)C(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(C(=O)c2cc[nH]n2)C1 19579248 LMDSYUZIFSKLTR-QHCPKHFHSA-N 418.501 2.420 0 40 HEAB COC(=O)c1ccc(C(=O)N2CCC3(CC2)CNC(=O)c2ccccc2O3)s1 19592550 FSWSUWOMWCHIHG-UHFFFAOYSA-N 400.456 2.332 0 40 HEAB CNC(=O)[C@]1(Cc2cc(-c3ccccc3)no2)CCN(C(=O)Cc2ccccn2)C1 19695989 UROFBUVROQGOEQ-QHCPKHFHSA-N 404.470 2.487 0 40 HEAB NC(=O)c1sc2ncccc2c1[C@H]1CCN(C(=O)Cn2nnc3ccccc32)C1 19702201 UUKFVUGDEDAWEE-LBPRGKRZSA-N 406.471 2.156 0 40 HEAB C[C@H](c1cc(=O)[nH]c(N(C)CCc2ccccn2)n1)n1ncc2ccccc2c1=O 19717549 PIIMTNRLUDOOMM-OAHLLOKOSA-N 402.458 2.163 0 40 HEAB CCOC(=O)c1nn(-c2cccc(OC)c2)c2nnc(Cc3cccs3)c(=O)n12 19897634 AHRZIILMXPBZGY-UHFFFAOYSA-N 411.443 2.113 0 40 HEAB O=C(NCCN1CCOCC1)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1 20645329 IAILSFHBXZKXOE-UHFFFAOYSA-N 410.499 2.110 0 40 HEAB COc1ccc(C)cc1N(CC(=O)NCCN(C)c1ccccc1)S(C)(=O)=O 22336228 JERGCHIMYQJERG-UHFFFAOYSA-N 405.520 2.022 0 40 HEAB Cc1cc(NC(=O)CN2CCN(C[C@@H](O)COc3cccc4ccccc34)CC2)no1 22843011 IVCMHWHJBKNPTE-LJQANCHMSA-N 424.501 2.132 0 40 HEAB COc1ccc(CN(C)C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1OC 23493853 XETWTGRNSJGMJG-UHFFFAOYSA-N 404.488 2.298 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@@H](CCSC)NC(=O)COc2ccccc2)CC1 31548871 WRNZCDDLMHSGTR-GOSISDBHSA-N 422.547 2.105 0 40 HEAB CC[C@@H](CNC(=O)C1CCN(S(=O)(=O)CC)CC1)N1CCc2ccccc2C1 32446655 WMZHAQJAOUDGBH-FQEVSTJZSA-N 407.580 2.001 0 40 HEAB CCn1c(=O)n(Cc2cc(-c3ccco3)on2)c2cc(S(=O)(=O)N(C)C)ccc21 32776992 HWPZXBQIJWGYHD-UHFFFAOYSA-N 416.459 2.370 0 40 HEAB Cc1nc2c(c(C)c1CCC(=O)O[C@H](C)C(=O)NC1CCCCC1)c(=O)[nH]n2C 32913698 RNASOGKQKRFEOQ-CQSZACIVSA-N 402.495 2.192 0 40 HEAB COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCCC[C@@H]2C(=O)O)C1=O 33539057 XYEHUNGCLLCFRQ-QQFZQELXSA-N 404.444 2.197 0 40 HEAB COC(=O)c1c(NC(=O)[C@H]2CCCCN2S(C)(=O)=O)sc2c1CC[C@@H](C)C2 35595020 RXQQFBCZJVHHSK-DGCLKSJQSA-N 414.549 2.412 0 40 HEAB COc1cccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[nH]c(=O)c32)c1 40388833 VOTLBBVNVMPCJL-WFASDCNBSA-N 411.462 2.079 0 40 HEAB CCS[C@H]1CC[C@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)C1 72303488 MTALCMYHRWQTNR-KBPBESRZSA-N 416.540 2.251 0 40 HEAB C[C@H](CN1CCOCC1)C(=O)N1CCC(c2ccc(Nc3cnccn3)cn2)CC1 72374247 XRXASRBFLGFGFD-QGZVFWFLSA-N 410.522 2.290 0 40 HEAB COCCc1ncc(CN2CCC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cn1 72393031 UNDGONVJQFXDRT-GOSISDBHSA-N 406.490 2.190 0 40 HEAB Cc1nc(C)c(C(=O)N[C@@H](C)C(=O)N2Cc3ccccc3OC[C@@H]2CN(C)C)s1 72394916 OKTHZXYHRLYAQS-YOEHRIQHSA-N 416.547 2.230 0 40 HEAB CN1CCN(c2ccccc2NC(=O)N2CCCC[C@@H](N3CCN(C)CC3)C2)CC1 89382795 QTRVALKNWRMIJX-HXUWFJFHSA-N 414.598 2.072 0 40 HEAB COc1ccc(N2CCC[C@H](C(=O)N3CCc4cc(OC)c(OC)cc4C3)C2)nn1 96232091 POJDEJUJPXSULY-INIZCTEOSA-N 412.490 2.304 0 40 HEAB COc1cc(OC)cc(C(=O)Nn2c(S)nc3sc(C(=O)O)c(C)c3c2=O)c1 102236238 HRWPDNHIUKJOFW-UHFFFAOYSA-N 421.456 2.154 0 40 HEAB Cc1cccc(S(=O)(=O)NCCC(=O)NC[C@H]2CCCN(c3nccs3)C2)c1 206832060 LEMGZFZFVAILLY-MRXNPFEDSA-N 422.576 2.153 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N(C)c1ccccc1 223922756 DPTZNVCYNXUYOO-UHFFFAOYSA-N 418.515 2.312 0 40 HEAB O=C(c1cnc(O)c(Cl)c1)N1CCC(n2c(=O)[nH]c3ccc(F)cc3c2=O)CC1 225761669 RFNWOSAQAHQVPQ-UHFFFAOYSA-N 418.812 2.060 0 40 HEAB S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(Cl)cc(N2CCOCC2)n1 226016033 CPUDFGIOOYAVKF-UHFFFAOYSA-N 421.910 2.224 0 40 HEAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)c2)n1 226090495 JXIYMOMVLRGROF-UHFFFAOYSA-N 424.482 2.320 0 40 HEAB COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@H]1C[C@H]3C(=O)N1CCC[C@@H](CO)C1)NC2=O 247941616 IRPMZNGKUFHNRT-QOCAEVSFSA-N 414.502 2.181 0 40 HEAB COCc1nnc(NC(=O)CN2CCC(O)(COc3ccc(C)c(C)c3)CC2)s1 257236589 HCWQOMDVOSWFDG-UHFFFAOYSA-N 420.535 2.146 0 40 HEAB CC(=O)N[C@H]1CC[C@](CNC(=O)Cc2c(C)n[nH]c2C)(c2ccccc2)CC[C@@H]1O 257264859 LWGWYHXDVYIBSZ-FUDKSRODSA-N 412.534 2.063 0 40 HEAB CC(C)(C)C1CCN([C@H]2[C@H](NC(=O)CCN)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)CC1 257269359 MPQJNQPEGOIODB-WKDRNLAYSA-N 421.557 2.298 0 40 HEAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408655641 HXCQNQBSTNIFMD-WIOUJZMWSA-N 414.433 2.139 0 40 HEAB O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1cc(Cl)ccc1-n1cncn1 524735534 ICGYPVSXHONZSA-HNNXBMFYSA-N 424.848 2.390 0 40 HEAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1n[nH]c2c(OC)cccc12 554852396 XXHISQFQWQVFMO-UHFFFAOYSA-N 410.430 2.444 0 40 HEAB Cc1cc(OC[C@@]2(CC(N)=O)CN(C(=O)c3cscn3)CCO2)ccc1Cl 585287425 WNDMKCTYWBSABQ-GOSISDBHSA-N 409.895 2.271 0 40 HEAB Cn1cnc(S(=O)(=O)N2CCC(COc3cccc(C(F)(F)F)n3)CC2)c1 585532353 QHIFHVMDSCUDEO-UHFFFAOYSA-N 404.414 2.314 0 40 HEAB CN(C)c1ncc2c(n1)CC[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C2 669744150 IOXGCEFISWDJMR-LBPRGKRZSA-N 416.425 2.277 0 40 HEAB COc1ccc([C@H](CC(=O)NCCN2CCCC2)c2oc(C)cc(=O)c2O)cc1 1547138427 AIOHFJLPONDROF-SFHVURJKSA-N 400.475 2.396 0 40 HEAB biogenic O=S1(=O)N=C(N2CC[C@H](Oc3ccncc3Br)C2)c2ccccc21 2087000767 XMQIFDZAMOCVQJ-NSHDSACASA-N 408.277 2.446 0 40 HEAB CCc1ccc(OCC(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc1 624367 UMOQMEOBFHIPHI-UHFFFAOYSA-N 417.531 2.348 0 40 HEAB C[C@@H]1CN(C(=S)NC(=O)C2CCCC2)CCN1C(=S)NC(=O)C1CCCC1 3281273 FVHXDMVABQSSAJ-CYBMUJFWSA-N 410.609 2.175 0 40 HEAB COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cc(-c2cccs2)nc2ccccc12 3331706 YTCWYRBADDTZAP-QGZVFWFLSA-N 409.467 2.467 0 40 HEAB COc1ccccc1CNC(=O)CCCc1nnc2n(C)c(=O)c3sccc3n12 4315761 HZYYGBQWVDSCER-UHFFFAOYSA-N 411.487 2.290 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OCC 4317598 VODGWBINAAQKKC-UHFFFAOYSA-N 419.459 2.163 0 40 HEAB O=C(Cn1cnc2c(nnn2-c2ccc(Cl)cc2)c1=O)N1CCc2ccccc21 4341811 ZCMAJZVLFFXOLG-UHFFFAOYSA-N 406.833 2.220 0 40 HEAB Cc1c(C)n2c3c(=O)n(CCN4CCCCC4)c(=O)n(C)c3nc2n1-c1ccccc1 5796710 SBDXDVHGLRBJLA-UHFFFAOYSA-N 420.517 2.241 0 40 HEAB Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 6056305 JIPYPBMEVRTZEL-UHFFFAOYSA-N 417.516 2.262 0 40 HEAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCCc3ccccc32)C1=O 7115152 SCXSSAVHSDUOTE-HSZRJFAPSA-N 406.486 2.414 0 40 HEAB CN(C)S(=O)(=O)c1cccc(C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)c1 8291894 XSRUXWBWIGHVKW-SFHVURJKSA-N 402.472 2.114 0 40 HEAB COc1ccccc1CNC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 8873641 IIXVHVZZJBKYGD-QGZVFWFLSA-N 410.879 2.192 0 40 HEAB O=C(Nc1nnc(-c2ccco2)o1)C1CCN(S(=O)(=O)c2cccs2)CC1 10186845 YRDLIDYHPGWCJR-UHFFFAOYSA-N 408.461 2.431 0 40 HEAB COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@H](c2ccc(C)cc2)n2nnnc2N1 10232274 KZXRVWBGJUTTCL-SFHVURJKSA-N 405.414 2.315 0 40 HEAB COc1ccc(CN(C)C(=O)NCc2cccc(NS(C)(=O)=O)c2)cc1OC 10362208 LQEQXMVMJNTXAU-UHFFFAOYSA-N 407.492 2.417 0 40 HEAB CS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 10386637 KHRVEHWTJRXFPN-UHFFFAOYSA-N 408.501 2.127 0 40 HEAB Cc1nc2ccccc2n1CCNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 10737203 HJNYKXVBFCICAM-UHFFFAOYSA-N 420.922 2.435 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc1 12783866 HJIQWNKCWMFXPN-UHFFFAOYSA-N 400.547 2.188 0 40 HEAB Cn1c(SCC(=O)N2CCN(CCOc3ccccc3)CC2)nnc1C1CC1 13009375 QDLAMKDTXJQQIU-UHFFFAOYSA-N 401.536 2.008 0 40 HEAB Cn1c(CCCNC(=O)c2ccc(Cl)nc2)nc2cc(NS(C)(=O)=O)ccc21 13692810 ZDLXRIXNYHXFHE-UHFFFAOYSA-N 421.910 2.356 0 40 HEAB O=C(NCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1ccccc1 13723339 COWZJGRJVRAPSW-UHFFFAOYSA-N 409.442 2.022 0 40 HEAB CC(C)(CNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCCCC1 14244378 XAYCFFDUXCSICG-UHFFFAOYSA-N 407.580 2.468 0 40 HEAB C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCC(C(=O)Nc2ccccc2O)CC1 15044705 OTEGYNGFDHWSED-OAHLLOKOSA-N 422.485 2.417 0 40 HEAB Cc1cccc(N2CCN(C(=O)c3ccc(CCNS(C)(=O)=O)s3)CC2)c1C 16229944 FYWHZTMLOCEMJU-UHFFFAOYSA-N 421.588 2.419 0 40 HEAB CCN(C(=O)[C@@H](C)N(C)Cc1ccccc1Br)[C@H]1CCS(=O)(=O)C1 16388675 VWNDJAHIZLLTDF-HIFRSBDPSA-N 417.369 2.305 0 40 HEAB OCCn1ncc(-c2ccnc(N3CCCC3)n2)c1[C@H]1CCCN1C1CCOCC1 19404192 BECVHGKLUADVEO-HXUWFJFHSA-N 412.538 2.249 0 40 HEAB COC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1 19930629 KTNWMGYCJINEBD-UHFFFAOYSA-N 402.472 2.485 0 40 HEAB COc1ccc(NC(=O)NC(=O)COC(=O)C2CCN(C(=O)C(C)(C)C)CC2)cc1 21511651 FNHINRHYQSNHGI-UHFFFAOYSA-N 419.478 2.171 0 40 HEAB Cc1cc(C)c(NC(=O)CN(C)C(=O)C2=NN(c3ccccc3)C(=O)[C@@H](C)N2)c(C)c1 32688751 IMWGSTPAHNFOBX-QGZVFWFLSA-N 421.501 2.347 0 40 HEAB O=C1NC2(CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)N=C1c1cccc(F)c1 35445298 SBAXTMIYLQEUOG-UHFFFAOYSA-N 423.416 2.204 0 40 HEAB NC(=O)c1c(SCC(=O)c2ccc3c(c2)OCO3)sc2c(O)cc(=O)[nH]c12 40284115 KJFDOOFXGPFWBF-UHFFFAOYSA-N 404.425 2.098 0 40 HEAB Cc1cc(S(N)(=O)=O)cc(NC(=O)CN2CCC[C@H]2c2ccc(O)cc2)c1C 48290718 PLDMEPMOQVQTIJ-IBGZPJMESA-N 403.504 2.432 0 40 HEAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccc(F)cc1 49072246 LJXNVFLNASEIAA-UHFFFAOYSA-N 419.478 2.255 0 40 HEAB COc1ccccc1N1CCN(CCNC(=O)C(=O)Nc2c(C)cc(C)cc2C)CC1 56997905 QIUFQKIXLHICLR-UHFFFAOYSA-N 424.545 2.497 0 40 HEAB CCN1CCN(C(=O)c2nnc3sc(-c4cccc(Br)c4)nn23)CC1 57354676 KKMNVNNUNUGUCW-UHFFFAOYSA-N 421.324 2.393 0 40 HEAB CC(C)(C)OC(=O)N1CCN(C(=O)c2sccc2NC(=O)c2cnccn2)CC1 67335847 BIEJHGUNHGABIV-UHFFFAOYSA-N 417.491 2.483 0 40 HEAB Cc1ccc2c(c1)C(=O)C[C@]1(CCC(=O)N([C@H](C)C(=O)NC[C@@H]3CCCO3)CC1)O2 72328069 GTZFMRUGBFMQEJ-SAHWJRBASA-N 414.502 2.395 0 40 HEAB CC(C)(C)OC(=O)N1CCOC[C@@H]1c1noc(CCNC(=O)c2ccsc2)n1 95450944 FPADTGPQYIJQNI-CYBMUJFWSA-N 408.480 2.412 0 40 HEAB COC[C@H](CN(C)C1=NS(=O)(=O)c2ccccc21)OC(=O)c1cccc(C)c1 95481851 CPUUFRGHHOOZAB-INIZCTEOSA-N 402.472 2.248 0 40 HEAB CC(C)CC(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3ccccn3)C[C@@H]2C1 96083090 VMGXOOTYIKLIAY-CVDCTZTESA-N 414.550 2.032 0 40 HEAB O=C(CC[C@@H]1NC(=O)N(Cc2ccco2)C1=O)NC1CCN(Cc2ccccc2)CC1 96230741 FGYVIIOAZBWZLA-FQEVSTJZSA-N 424.501 2.261 0 40 HEAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1 222540134 IPRSNYANJBNLAL-UHFFFAOYSA-N 421.544 2.370 0 40 HEAB CS(=O)(=O)N(CC(=O)NCc1ccc(-n2ccnc2)cc1)Cc1ccccc1F 223223574 BWFQGTZMOVIPES-UHFFFAOYSA-N 416.478 2.089 0 40 HEAB COc1ccc(N([C@@H](C)C(=O)Nc2nnc(SC)s2)S(C)(=O)=O)cc1 224473786 RMHRDWUGJUQUAV-VIFPVBQESA-N 402.523 2.062 0 40 HEAB CS(=O)(=O)N(CC(=O)NC[C@@H]1COc2ccccc2O1)Cc1ccccc1Cl 225282543 WRGVAVBFJNASQC-OAHLLOKOSA-N 424.906 2.058 0 40 HEAB CNC(=O)c1ccc(-c2cccc([C@@H]3CN(c4nc(C)cc(C)n4)CCO3)n2)cn1 257322343 WFPGXGXAYWOJES-FQEVSTJZSA-N 404.474 2.488 0 40 HEAB Cc1ccc2nccc(N3CC[C@](O)(CN(C)C(=O)c4ccc(CN)cc4)C3)c2n1 257325195 WRXBKVNHUNTEIU-QHCPKHFHSA-N 405.502 2.110 0 40 HEAB CCS(=O)(=O)N(C)c1ccc(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1 260941156 RCUXIALTOMCGOC-CQSZACIVSA-N 424.544 2.367 0 40 HEAB COc1cccc(CN2C[C@@]3(F)CN(C(=O)c4cc(C5CC5)on4)C[C@@]3(F)C2=O)c1 306133432 MLFIOKRLJPUYNK-NHCUHLMSSA-N 417.412 2.475 0 40 HEAB COc1cccc(NC(=O)C(=O)NCC(=O)Nc2ccc(Br)cc2)c1 408556053 ZCBVASIUTSQEPO-UHFFFAOYSA-N 406.236 2.151 0 40 HEAB CC(=O)NC[C@@H]1CCn2ncc(C(=O)N[C@@H](C)c3noc(-c4ccccc4)n3)c2C1 504222773 IGAGMZBWNKOUJZ-DZGCQCFKSA-N 408.462 2.123 0 40 HEAB CCC[C@H](C)N1C[C@H]2C(=O)NC3(CCN(S(=O)(=O)c4ccccc4)CC3)[C@H]2C1 585106295 OUOSANMQVNWOLL-UHOSZYNNSA-N 405.564 2.076 0 40 HEAB O=C(NC[C@H](O)c1ccc(-c2ccco2)o1)C(=O)Nc1cccc(N2CCCC2=O)c1 1775965600 GARXSUYTZCBUEL-INIZCTEOSA-N 423.425 2.455 0 40 HEAB COC(=O)[C@@H](CC(C)C)NS(=O)(=O)c1ccc(I)cc1 1424923 AJTYJACCHDBRCU-GFCCVEGCSA-N 411.261 2.157 0 40 HEAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)c1ccc(Cl)s1 3431475 LSQFMTWLMRXIRO-SECBINFHSA-N 412.876 2.255 0 40 HEAB NS(=O)(=O)c1cc(C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)ccc1Cl 3498051 KGDQTZFDJQSDRO-MRXNPFEDSA-N 422.890 2.338 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 3977966 ALEXXDVDDISNDU-WUYUHMRZSA-N 404.503 2.352 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1 4934364 FHFAJMCBEWEPHK-UHFFFAOYSA-N 423.535 2.166 0 40 HEAB Cc1cn2c3c(=O)n(CCN4CCCCC4)c(=O)n(C)c3nc2n1C1CCCCC1 6804532 WWSCEHDZRQWBSJ-UHFFFAOYSA-N 412.538 2.449 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1 7212225 FJFHRIBNRPBPBW-UHFFFAOYSA-N 408.545 2.307 0 40 HEAB O=C(CNC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1ccc(F)c(F)c1 7265774 XHVAZADHHJIKFB-UHFFFAOYSA-N 404.341 2.330 0 40 HEAB CN1[C@@H](C(=O)NCC23CC4CC(CC(C4)C2)C3)C[C@@H](c2ccco2)NS1(=O)=O 12159759 WMMFXQVLRWUPHL-NNKBYLESSA-N 407.536 2.192 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)N1CCC(O)(Cn2ccc3ccncc32)CC1 12222643 ZMWWOYNJAWSYSZ-UHFFFAOYSA-N 419.478 2.400 0 40 HEAB Cc1ccc(Cl)cc1-n1c(C)c(C)n2c3c(=O)n(CCCO)c(=O)n(C)c3nc12 12373979 HKANSTVPTAZRII-UHFFFAOYSA-N 415.881 2.100 0 40 HEAB Cn1c(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)nc2ccccc21 12530991 YTHFYJXYMUHRKZ-GOSISDBHSA-N 416.478 2.182 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)COC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O 12566730 YYIOJKBVTLDIDV-ZDUSSCGKSA-N 424.409 2.030 0 40 HEAB CN1CCN(c2ccc(NC(=O)CNC(=O)c3ccc(C(C)(C)C)cc3)cn2)CC1 12613804 BIQHLDYPEXLCBQ-UHFFFAOYSA-N 409.534 2.499 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccccc3)c2)C[C@@H](C)O1 12642038 JLWGYPFIGCSTPD-CALCHBBNSA-N 418.515 2.293 0 40 HEAB CCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2)c2ccccc2O1 13077018 UPMXPOWTGDRDIO-KRWDZBQOSA-N 422.434 2.006 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CCN1C(=O)[C@H]3CCCC[C@@H]3C1=O)CC2 13146612 KWOJAWNETNYSJL-IRXDYDNUSA-N 400.475 2.154 0 40 HEAB COc1cc([C@@H]2c3cc4c(cc3C[C@@H](CO)[C@@H]2C(=O)O)OCO4)cc(OC)c1OC 13436449 CPDLBXBTRBGPHZ-SVIJTADQSA-N 416.426 2.438 0 40 HEAB biogenic,in-vitro O=C(CSc1nc2c(c(-c3cccs3)n1)CCCC2)N[C@@H]1CCS(=O)(=O)C1 16430685 SNTCWGWDKFKYGR-GFCCVEGCSA-N 423.585 2.479 0 40 HEAB O=C(NCCSc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 18214482 XDHHQMTUQOYPBG-UHFFFAOYSA-N 406.529 2.230 0 40 HEAB Cc1cc(OC[C@H](O)CN2CCN(C[C@H](O)COC(C)C)CC2)cc(C)c1Cl 19369037 XHDFSXYOJBVTGO-RBUKOAKNSA-N 414.974 2.100 0 40 HEAB O=C([C@@H](c1ccc(Cl)cc1)N1CCOCC1)N1CCN(Cc2ccccn2)CC1 19401763 XAPVUMLQEIGDKB-OAQYLSRUSA-N 414.937 2.453 0 40 HEAB COc1cccc(Cc2ccc([C@H]3CCCN(C(=O)CCn4cnnn4)C3)nc2)c1 19690333 UVJXYGLAFUZVQS-IBGZPJMESA-N 406.490 2.464 0 40 HEAB Nc1nc(C2CCN(C(=O)[C@H]3CCCO3)CC2)ccc1C(=O)NCc1ccccc1 19766290 XRTGUDPWVWBUDH-HXUWFJFHSA-N 408.502 2.479 0 40 HEAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc(F)ccc1F 20020654 GKEGMDAVQWWVFJ-UHFFFAOYSA-N 412.414 2.003 0 40 HEAB COc1ccc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1F 24977774 ICEAEXCNMMYWCP-UHFFFAOYSA-N 421.494 2.299 0 40 HEAB CN(C)S(=O)(=O)c1ccc(OCCOC(=O)c2cc(=O)[nH]c3ccccc23)cc1 25053750 ZMVYBGUIQSZZKB-UHFFFAOYSA-N 416.455 2.014 0 40 HEAB COc1cccc(-c2cc(C(=O)O)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)c1 26421273 QOTUFZGGFFEPFC-CYBMUJFWSA-N 401.444 2.473 0 40 HEAB CCCS(=O)(=O)c1ncc(Br)c(C(=O)Nc2nnc(CC)s2)n1 27794746 IOAYFHWVEAJNAO-UHFFFAOYSA-N 420.314 2.089 0 40 HEAB CS(=O)(=O)c1ccc2nc(NC(=O)[C@@H]3CC(=O)N(Cc4ccco4)C3)sc2c1 32093580 RSZWYEQUDVOOAS-LLVKDONJSA-N 419.484 2.280 0 40 HEAB CC(C)NC(=O)c1ccccc1NC(=O)COC(=O)c1ccc([S@](C)=O)cc1 32809881 LVZKTCIEDOSXBB-MUUNZHRXSA-N 402.472 2.358 0 40 HEAB CN(C)c1ccc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)CC[C@@]23C)cn1 40072008 JXPBBOCLIULMJE-QFIPXVFZSA-N 407.474 2.475 0 40 HEAB CCOc1cccc(CNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 44919885 FKHHMGHPTFTNDZ-LJQANCHMSA-N 404.488 2.237 0 40 HEAB COC(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(OC)cc3F)ccc2=O)cc1 49550884 FVGFKZDFWNMAAX-UHFFFAOYSA-N 411.389 2.483 0 40 HEAB COc1ccc([C@@H](C)NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)cc1F 58019119 BFRSCNUCRFMMJA-LLVKDONJSA-N 402.469 2.245 0 40 HEAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1ccc(F)c(NC(=O)c2ccoc2C)c1 58099101 XXLWRZKHAWKCBZ-UHFFFAOYSA-N 414.393 2.236 0 40 HEAB O=C(NC[C@H]([C@@H]1CCOC1)N1CCOCC1)Nc1cccc(CN2CCCC2)c1 58297350 XWUFCHHOBGXQAD-TZIWHRDSSA-N 402.539 2.141 0 40 HEAB COc1ccc(C2(CNC(=O)c3ccc(-n4nnnc4C)cc3)CCOCC2)cc1 72402282 FDZSDCUTHSJTKU-UHFFFAOYSA-N 407.474 2.458 0 40 HEAB CC(=O)Nc1cccc(NC(=O)[C@@H](C)NC(=O)N2CCN(Cc3ccccc3)CC2)c1 80329810 KBZUIFBDVKZFHO-QGZVFWFLSA-N 423.517 2.499 0 40 HEAB COc1ccccc1-c1cc(C(=O)Nc2cc(C)nn2[C@@H]2CCS(=O)(=O)C2)n[nH]1 95476532 POGGAOOEDBDUCT-CYBMUJFWSA-N 415.475 2.202 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(Cl)cc1)c1ccccc1F 223666020 KTJPCRKCUWBAPX-UHFFFAOYSA-N 400.859 2.440 0 40 HEAB Cc1ccc(C)c(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 224495341 XIGGSERFYCTXET-UHFFFAOYSA-N 418.515 2.133 0 40 HEAB CN([C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1)S(C)(=O)=O 225017024 INKVNKMCIKBXIB-LJQANCHMSA-N 403.504 2.094 0 40 HEAB CC(C)(C)OC[C@@H](O)CN1CCN(CCNC(=O)c2cccc3ccccc23)CC1 239578987 DDAFNHFXBJEMPI-FQEVSTJZSA-N 413.562 2.363 0 40 HEAB Cc1cccc(CN2C[C@H]3Cn4c(nnc4C(=O)NCc4ccccc4)C[C@H]3C2)n1 306127357 FWRSIHHKEGEYJR-OALUTQOASA-N 402.502 2.216 0 40 HEAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)N1CCOCC1 408606258 OJXNWORYANMQBF-UHFFFAOYSA-N 410.879 2.378 0 40 HEAB Cc1cc(C(=O)NC[C@H](Cc2ccccc2)NC(=O)c2cc(C)nc(O)c2)cc(O)n1 539685858 OMALWPKBPXESNA-IBGZPJMESA-N 420.469 2.276 0 40 HEAB C[C@@H](CNC(=O)[C@H](c1ccccc1)N(C)C)CNC(=O)[C@@H](c1ccccc1)N(C)C 565883713 CINDQGWPGMOYAS-RGPKIKJVSA-N 410.562 2.461 0 40 HEAB COc1cc(F)c([C@H](C)NC(=O)c2cnn3c2C[C@H](CNC(C)=O)CC3)cc1OC 567078171 XYRKUBAIICCHBO-GXTWGEPZSA-N 418.469 2.229 0 40 HEAB O=C(Nc1ccc(-c2ncon2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 588826805 INUJKGJEIHMKTG-UHFFFAOYSA-N 412.471 2.219 0 40 HEAB CCOC(=O)c1c(NC(=O)CN[C@@H](C)c2c(C)noc2C)sc(C(N)=O)c1C 612461712 QMKABTQOOHCKNJ-VIFPVBQESA-N 408.480 2.226 0 40 HEAB CC(=O)OC[C@@]1(CC(=O)N2CCOCC2)CCCN1C(=O)/C=C/c1ccc(C)cc1 643587152 XQDDWJXOGGWZAH-YVSHKSEASA-N 414.502 2.181 0 40 HEAB Cn1[nH]c(C2CCN(C(=O)c3cc4c(C(F)(F)F)cc(O)nc4o3)CC2)nc1=N 1556355844 CQCOBQSPNHXAMC-UHFFFAOYSA-N 410.356 2.113 0 40 HEAB Cc1cc(=O)n(C2CCCC2)c2nc(N3CCO[C@H](C(=O)N4CCCC4)C3)ncc12 1889147573 HIPURJRGMOXJLK-SFHVURJKSA-N 411.506 2.043 0 40 HEAB COc1ccc(NC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]23)c(OC)c1 4393282 ISAPGELEXPYRBC-JMIFQINSSA-N 409.435 2.039 0 40 HEAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21)NCc1ccco1 4906307 DBRGWVVVSSIGRU-UHFFFAOYSA-N 403.438 2.315 0 40 HEAB CCOC(=O)C1=C(CSc2nnc(N)s2)NC(=O)N[C@@H]1c1ccccc1C 5018313 UARQMGHJFNLXFI-CYBMUJFWSA-N 405.505 2.392 0 40 HEAB Cc1ccc(C)c(NC(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)c1 7219917 MXAHYDFMJFZEIL-UHFFFAOYSA-N 421.544 2.450 0 40 HEAB COCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 7778988 CEKOVLLJEQMTNR-UHFFFAOYSA-N 418.899 2.033 0 40 HEAB Cc1noc(C)c1CSCC(=O)OCC(=O)N1CCN(c2ccccc2)CC1 7783004 WFIOLXALBPQGRO-UHFFFAOYSA-N 403.504 2.417 0 40 HEAB O=C1O[C@H](C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)Cc2ccccc21 7814691 PEZTZLBZUWPXDV-INIZCTEOSA-N 410.451 2.460 0 40 HEAB CS(=O)(=O)N1CCCc2cc(C(=O)Cn3nnc(-c4ccc(F)cc4)n3)ccc21 8363657 GYRFTTGKRWUPLM-UHFFFAOYSA-N 415.450 2.074 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)Cc2ccccc2Cl)CC1 9478528 ZAHFUVHTQXOWMZ-UHFFFAOYSA-N 411.911 2.411 0 40 HEAB COc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccc(OC)cc3OC)n2)cc1 9660856 ZVKXSZBTXUADKI-UHFFFAOYSA-N 409.442 2.366 0 40 HEAB Nc1nc(N)nc(CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)n1 12533453 IYPHHVRNDANYRP-UHFFFAOYSA-N 420.458 2.305 0 40 HEAB Cc1cccc(NC(=O)NC(=O)CSc2ccc(S(=O)(=O)N(C)C)cn2)c1C 12548777 NOJFCRXKANVCHJ-UHFFFAOYSA-N 422.532 2.389 0 40 HEAB CCOC(=O)c1ccc(NC(=O)C[S@](=O)CC(=O)Nc2ccc(OC)cc2)cc1 12712071 SOVLOVLCDKEOCE-GDLZYMKVSA-N 418.471 2.198 0 40 HEAB CC[C@H](C)n1nccc1NC(=O)[C@H](C)OC(=O)[C@@H](C)N1C(=O)[C@H]2CCCC[C@H]2C1=O 12771887 AXNBTLWRZNWUJU-XFIYOXNOSA-N 418.494 2.288 0 40 HEAB Cc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccccc3)CC2)c1C 16350064 SNIVZWSPDCBNLN-UHFFFAOYSA-N 401.532 2.273 0 40 HEAB C[C@@H](OC(=O)C1(CC(=O)N2CCOCC2)CCCC1)C(=O)Nc1cccnc1Cl 17109590 OMOQGOFEAJOHEB-CQSZACIVSA-N 423.897 2.415 0 40 HEAB CC1(C)Cc2nc(-c3cnccn3)ncc2[C@H](NC(=O)[C@@H]2CC(=O)N(C3CC3)C2)C1 19461586 ZMSWREPXWBIWPL-CXAGYDPISA-N 406.490 2.074 0 40 HEAB CCc1c(C)nc([C@H]2CCCN2C(=O)COc2c(OC)cccc2OC)[nH]c1=O 19521579 FRQACFNYDPOGSO-OAHLLOKOSA-N 401.463 2.400 0 40 HEAB COc1ccc(CN2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)c(OC)c1OC 19552872 ZEHIOEPWDNPLLK-UHFFFAOYSA-N 408.458 2.416 0 40 HEAB CSc1ncc(CN2CCC(O)(Cn3nc(-c4cccs4)oc3=O)CC2)cn1 19574106 WLBMXXVDDYLGHC-UHFFFAOYSA-N 419.532 2.104 0 40 HEAB CN1C(=O)COc2ccc(NC(=O)CC[C@H]3NC(=O)N(C4CCCCC4)C3=O)cc21 19590980 AJIUZGBSDLSLMR-OAHLLOKOSA-N 414.462 2.014 0 40 HEAB O=C1NC2(CCN(CCc3ccccc3)CC2)C(=O)N1[C@H]1CCCN(CC2CC2)C1 19699629 NUVABSWTDQJJRP-NRFANRHFSA-N 410.562 2.490 0 40 HEAB CCCN1CCC2(CC1)NC(=O)N([C@@H]1CCCN(C(=O)c3cccc(F)c3)C1)C2=O 19700006 VTGGXGUWCCPUIH-GOSISDBHSA-N 416.497 2.227 0 40 HEAB Cc1cnc2c(C(=O)N3CC[C@H](C(=O)NCCc4c[nH]c5ccccc45)C3)cnn2c1 19747301 VCDIGXFBKUKTAR-KRWDZBQOSA-N 416.485 2.340 0 40 HEAB CCn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21 19936826 GYEXJJYKBOOJLX-UHFFFAOYSA-N 405.451 2.264 0 40 HEAB O=C(NCCNC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)c1cccc2[nH]ccc12 20745999 XCMLQCMMJSWRQH-CQSZACIVSA-N 408.433 2.206 0 40 HEAB CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(N)n2)sc(C(=O)NC)c1C 22089869 UKIIGYNODFBRTB-UHFFFAOYSA-N 423.520 2.004 0 40 HEAB O=C(c1ccco1)N1CCN(c2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)CC1 23873148 ICESZUNFFBFVNS-UHFFFAOYSA-N 424.848 2.318 0 40 HEAB COc1ccc(C)cc1N1C[C@@H](C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC1=O 24029783 NMOYGQWHQPPKEI-INIZCTEOSA-N 417.506 2.436 0 40 HEAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1nc2ccsc2c(=O)[nH]1 24114630 PECCRDPORLXBMA-LBPRGKRZSA-N 411.487 2.180 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)NC1CCCCCCC1 32093058 JGZNMIMXOZTUMR-PVAVHDDUSA-N 401.573 2.117 0 40 HEAB Cc1nn(C)c(C)c1NC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CC(C)C 32455793 OJMOLLAMLGWMTH-UHFFFAOYSA-N 410.478 2.221 0 40 HEAB COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnnn1-c1ccc(C)cc1 32941812 VJTRNAFTKJZUFU-UHFFFAOYSA-N 419.488 2.480 0 40 HEAB O=C(NC[C@H](c1ccco1)N1CCCC1)C1=C(c2ccccc2)S(=O)(=O)CCO1 36359140 MZYUHBDRXCSMFT-QGZVFWFLSA-N 416.499 2.347 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N(C2=CCCCC2)C2CC2)CC1 36385391 ZCHWONFTBCEEMD-UHFFFAOYSA-N 422.551 2.047 0 40 HEAB CSc1nc2nc(C)c(CCC(=O)NCCN3C[C@@H](C)C[C@H](C)C3)c(C)n2n1 36397043 VNCKXTJNNVWGHV-KBPBESRZSA-N 404.584 2.490 0 40 HEAB O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2ccc3nncn3n2)CC1 36704246 PPEXETYKJCUVJH-UHFFFAOYSA-N 407.261 2.159 0 40 HEAB O=C(NC[C@@H](c1ccccc1)N1CCOCC1)[C@@H]1CC(=O)N(c2ccccc2F)C1 40059913 OGTTULDBIYBETN-NQIIRXRSSA-N 411.477 2.368 0 40 HEAB O=C(Cc1ccccc1)N1CCC[C@H](C(=O)N2CCN(Cc3ccccn3)CC2)C1 40073906 BZQJDCGOLQWMJT-NRFANRHFSA-N 406.530 2.207 0 40 HEAB COc1ccccc1CN(CCO)C(=O)c1cccc(S(=O)(=O)NC(C)C)c1 40155960 ANRINTLITLLJJW-UHFFFAOYSA-N 406.504 2.017 0 40 HEAB Cn1ccnc1[C@@H](NC(=O)CCn1nc(O)c2ccccc2c1=O)c1ccc(F)cc1 46743765 BNUHMIGMJCVCCZ-IBGZPJMESA-N 421.432 2.271 0 40 HEAB Cc1ccc(N2C[C@H](C(=O)N3CC(c4nc(-c5cnccn5)no4)C3)CC2=O)cc1C 49485357 VJXXUIMWENCBOK-OAHLLOKOSA-N 418.457 2.122 0 40 HEAB COc1ccc(CN2CCN(S(=O)(=O)c3cnn(-c4ccccc4)c3)CC2)cc1 58015184 GPOAMZROMQJTNO-UHFFFAOYSA-N 412.515 2.387 0 40 HEAB COc1ccc2c(c1)OC[C@H](C(=O)Nc1ccc(OC)c(NS(C)(=O)=O)c1)C2 60243719 MCTXTUBDANYEJM-CYBMUJFWSA-N 406.460 2.265 0 40 HEAB CCOc1ccc(-n2ccn(CC(=O)Nc3cc(C)ccc3OC)c(=O)c2=O)cc1 67256128 QCAMLAYDIADQFQ-UHFFFAOYSA-N 409.442 2.354 0 40 HEAB CC(=O)c1cccc(S(=O)(=O)NCC2CCN(C(=O)c3cccnc3)CC2)c1 70921479 HWBGQOZUGXDRHK-UHFFFAOYSA-N 401.488 2.115 0 40 HEAB CCOc1cc(CN2CCc3c(nc(N4C[C@@H](C)O[C@H](C)C4)[nH]c3=O)C2)ccc1O 72347274 HWZHXFBQSUHBAY-HUUCEWRRSA-N 414.506 2.046 0 40 HEAB O=C(NC[C@@H](O)c1ccc2c(c1)CCO2)C(=O)Nc1ccc(OC(F)(F)F)cc1 90610670 STISXXNFYMYDNG-OAHLLOKOSA-N 410.348 2.308 0 40 HEAB C[C@@H]1CCc2c(sc(N3C(=O)[C@H]4[C@H]5CC[C@@H](O5)[C@@H]4C3=O)c2C(=O)NC2CC2)C1 102629266 LFLKOJFMBCEENL-ICOOHNQWSA-N 400.500 2.432 0 40 HEAB CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)cc1 113939702 PVZWZQYQNOVKFJ-UHFFFAOYSA-N 420.487 2.367 0 40 HEAB CCOC(=O)c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)CC)c3ccccc3O2)c1 218791116 YHBNNIHBNVFRPE-GOSISDBHSA-N 418.471 2.419 0 40 HEAB CN(CCCNC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1)c1ccccc1 223475637 DUSFINFCPNZSIZ-UHFFFAOYSA-N 405.520 2.104 0 40 HEAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1 223849521 JIXCBLDXHYUWDU-UHFFFAOYSA-N 418.515 2.378 0 40 HEAB COc1ccccc1OCCNC(=O)[C@@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1 225141192 OAQLDAMKCZCWAM-OAHLLOKOSA-N 422.503 2.054 0 40 HEAB C[C@@H]1CCC[C@@H](C)N1C(=O)CN1CC[C@]2(CCC1=O)CNC(=O)c1ccccc1O2 247889854 UYZMGPJFYFLLIX-SEPYTNNBSA-N 413.518 2.350 0 40 HEAB CCn1ccc(C(=O)N2CCN(C)[C@H](C(=O)NCCCc3ccccc3Cl)C2)n1 257283525 OYSIXZUTDBUDDU-IBGZPJMESA-N 417.941 2.062 0 40 HEAB CN(Cc1ccc(OCCn2cccn2)cc1)C[C@]1(O)CCN(c2ccccn2)C1 257326300 WWRMRAHETUJIMJ-HSZRJFAPSA-N 407.518 2.430 0 40 HEAB COc1ccc(-c2nnc3n(c2=O)CC[C@@]32CCN(C(=O)c3cncc(C)c3)C2)cc1 306131995 KVFHHNRCIVEPTD-HSZRJFAPSA-N 417.469 2.205 0 40 HEAB COc1cc(Cc2noc(C3CCN(C(=O)C(C)C)CC3)n2)ccc1S(C)(=O)=O 546402971 UPPGQEZPLOLIBH-UHFFFAOYSA-N 421.519 2.435 0 40 HEAB C1CC2(CCO1)C[C@@H]2CN=c1[nH]c2c(c(=NC[C@H]3CC34CCOCC4)[nH]1)SCC2 553542266 ALFGWPSHXODRET-HZPDHXFCSA-N 416.591 2.426 0 40 HEAB C[C@@]1(C(=O)NCCc2nc3ccc(F)cc3[nH]2)CCCN(c2ncnc3[nH]cnc23)C1 2037844087 NWAWZGSQEZYGSL-OAQYLSRUSA-N 422.468 2.334 0 40 HEAB CCN(CC)C(=O)[C@H]1CN(Cc2ccnc(N3CCOCC3)c2)CC12CCOCC2 2056225134 DJFLATWYHZGDFW-HXUWFJFHSA-N 416.566 2.015 0 40 HEAB Cc1nc2cc(F)ccc2c(=O)n1CC1CCN(CC(=O)NCc2ccco2)CC1 2086875420 GDMLGZHQYHAABA-UHFFFAOYSA-N 412.465 2.465 0 40 HEAB Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(Br)cc3F)nc2n1 3291813 KPZOXPAMQCXTAU-UHFFFAOYSA-N 422.214 2.438 0 40 HEAB O=S(=O)(c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 3411291 PCJATIWLWGDXDU-UHFFFAOYSA-N 418.899 2.174 0 40 HEAB COc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O 3434900 YTZXUABCDGFJEE-UHFFFAOYSA-N 402.790 2.127 0 40 HEAB COc1ccc(OC)c(NC(=O)Cn2c(-n3nc(C)cc3C)nc(C)c(C)c2=O)c1 4853427 FIJZMOHSICFRPA-UHFFFAOYSA-N 411.462 2.319 0 40 HEAB COc1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1OC 5201764 BMFJOALTKYLFPM-AWEZNQCLSA-N 413.430 2.402 0 40 HEAB COC(=O)c1ccc(C(=O)Nc2nnc(-c3cccc(S(C)(=O)=O)c3)o2)cc1 5240535 AQIBXAVZFAAGGZ-UHFFFAOYSA-N 401.400 2.179 0 40 HEAB CN(Cc1ccccc1)Cc1cn([C@H]2CO[C@@H]3[C@@H](NCc4ccco4)CO[C@H]23)nn1 5412549 DOBVHFBSDKZQRI-FNAHDJPLSA-N 409.490 2.000 0 40 HEAB biogenic,in-vitro COP(=O)(CC(=O)[C@@H]1OC(C)(C)O[C@H]1[C@H](O)COCc1ccccc1)OC 5742063 ZCJBSRLDSKBYPZ-PVAVHDDUSA-N 402.380 2.139 0 40 HEAB Cc1cc(SCC(=O)OCC(=O)NCCCN2CCCC2=O)nc2ccccc12 5861634 ZGINMFDQCXDOOE-UHFFFAOYSA-N 415.515 2.307 0 40 HEAB O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)Nc2ccccc2)CC1 8116834 QNQQLIUPZFWFEJ-UHFFFAOYSA-N 406.442 2.049 0 40 HEAB COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 8287114 PUTLURLBFPWYOB-UHFFFAOYSA-N 406.460 2.164 0 40 HEAB O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)c1c[nH]c(C(=O)N2CCCC2)c1 9995862 VJNZCJWPUCTFIC-UHFFFAOYSA-N 416.441 2.029 0 40 HEAB Cc1ccc(Cn2c3c(=O)n(C)c(=O)n(C)c3n3c(-c4ccc(C)cc4)nnc23)cc1 10968797 GKUWNIHYIIHGTL-UHFFFAOYSA-N 414.469 2.414 0 40 HEAB Cc1nc(SCC(=O)Nc2cccc3ccccc23)c2c(=O)n(C)c(=O)n(C)c2n1 11758045 NHVXTJYDVQUJCZ-UHFFFAOYSA-N 421.482 2.220 0 40 HEAB COc1cc2cc(C(=O)NCCC(=O)Nc3ccccn3)n(C)c2c(OC)c1OC 12324327 YMKSUFKLGAUPNW-UHFFFAOYSA-N 412.446 2.358 0 40 HEAB CCC(=O)N[C@H](Cc1ccccc1)C(=O)N1Cc2ccccc2OC[C@@H]1CN(C)C 12366367 AUMAQGXVNWCKCF-LEWJYISDSA-N 409.530 2.475 0 40 HEAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(F)c(F)c1 12537194 YYXHBJCMVWOGCD-LJQANCHMSA-N 417.412 2.030 0 40 HEAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 12933751 IOQJRQISHQONJM-NVXWUHKLSA-N 414.483 2.453 0 40 HEAB CC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1 14233655 VTVOFFFUMUMPGU-UHFFFAOYSA-N 421.906 2.445 0 40 HEAB COc1cccc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@H]2C(C)=O)c1 16740763 LQJZWAHPFFJHKO-FTBOZAFMSA-N 420.490 2.284 0 40 HEAB C[C@@H]1CCCN(C(=O)CN2CC[C@]3(CCC2=O)CNC(=O)c2ccccc2O3)[C@@H]1C 19496677 JZQKCDLFTMIKTI-SEPYTNNBSA-N 413.518 2.207 0 40 HEAB Cc1nc(C)n(CC(=O)N2CCC[C@H]2c2ccc(-c3cccc(C(N)=O)c3)cn2)n1 19688883 NHGCLXXHJPUGAS-FQEVSTJZSA-N 404.474 2.420 0 40 HEAB COCCC(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2ccc(C(N)=O)cc2)C1 19694045 RGWOBSLNTULQQN-QGZVFWFLSA-N 411.506 2.051 0 40 HEAB O=C1C[C@@H](C(=O)N2CCCN(Cc3ccccn3)CC2)CN1Cc1cccc(F)c1 19713986 FVKGIDCJPHZUFN-LJQANCHMSA-N 410.493 2.304 0 40 HEAB Cc1nc([C@@H]2CCCN2C(=O)c2cnn(C)c2)ncc1C(=O)NCc1ccccc1 19753813 FBRLORFDSURRLF-IBGZPJMESA-N 404.474 2.426 0 40 HEAB CC[C@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](C(=O)O)[C@H](C)CC 20758713 YIUVWIYYICLYRK-GGNLRSJOSA-N 418.494 2.185 0 40 HEAB biogenic Cc1cn2c(=O)c(S(=O)(=O)N3CCN(c4ccccc4F)CC3)c(C)nc2s1 20921910 DEBFLKKEHMUTGE-UHFFFAOYSA-N 422.507 2.023 0 40 HEAB COc1ccc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC 21847490 VPGUMFVHCAMXJY-UHFFFAOYSA-N 413.474 2.189 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(F)cc2)cc1C(=O)N1CCOCC1 22522368 HQNLWNJDLDHZDS-AWEZNQCLSA-N 422.478 2.346 0 40 HEAB COc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)c3ccno3)nc12 23128110 FBILYXIGHWNHSC-UHFFFAOYSA-N 418.475 2.281 0 40 HEAB C[C@@H](C(=O)Nc1ccc(C(=O)c2nccn2C)cc1)N1C(=O)c2ccccc2C1=O 24596593 SGCWFNSKZBPDCP-ZDUSSCGKSA-N 402.410 2.274 0 40 HEAB CCn1c(=O)n(CC(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)c2ccccc21 24618733 YGPHCJAXPZKNTD-UHFFFAOYSA-N 422.533 2.394 0 40 HEAB Cn1ncc2c(=O)n(CC(=O)Nc3ccccc3N3CCc4ccccc43)cnc21 31532238 XFCKZOPZXOUHOP-UHFFFAOYSA-N 400.442 2.463 0 40 HEAB Cc1cccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 31593605 JYPCDXSTBGLPSH-SFHVURJKSA-N 401.532 2.470 0 40 HEAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)c3coc(Br)c3)CC2)C1 32779923 ZHHCDOTZSIZGHM-KBPBESRZSA-N 412.328 2.304 0 40 HEAB O=S(=O)(CCNS(=O)(=O)c1ccc(Br)cc1)Cc1ccccc1 32916462 ZLPXUQBGIDKUNY-UHFFFAOYSA-N 418.334 2.342 0 40 HEAB CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(-n3ccnc3)cc2)c(=O)[nH]c1=O 32926071 TZNNTAZPXOCGCM-UHFFFAOYSA-N 424.505 2.407 0 40 HEAB COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)[C@H]3O[C@@]3(C)C(=O)[C@H]12 33374206 TZDGPAORZKZPBB-VRWANJGPSA-N 402.057 2.189 0 40 HEAB O=C(c1cnn(-c2ccccc2)n1)N1CCN(C(=O)[C@H]2C[C@@H]2c2cccs2)CC1 38730557 WFWTXIJDADDMDX-IRXDYDNUSA-N 407.499 2.417 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)[C@@]23CCC(=O)N2c2ccccc2C(O)=N3)n1 40266655 PAGQXBCKCZFINW-LJQANCHMSA-N 414.443 2.029 0 40 HEAB Cc1nc(CN2CCN(C(=O)[C@H]3CCCN(C(=O)N4CCCC4)C3)CC2)cs1 42749747 YHDXVXCHSUPIRE-KRWDZBQOSA-N 405.568 2.024 0 40 HEAB CN1C(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)NC(C)(C)C)cc3)cc2C1=O 45727609 SQFZCGMCAZXLMT-UHFFFAOYSA-N 415.471 2.242 0 40 HEAB CC(C)CCC(=O)N1CCN(C(=O)c2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)CC1 54139831 HYJXODVQJUOHIY-LJQANCHMSA-N 414.550 2.109 0 40 HEAB CCCC(=O)N1CCCN(C(=O)CSc2nncn2-c2ccc(OC)cc2)CC1 58010395 FCUPOQJZHUXBOH-UHFFFAOYSA-N 417.535 2.229 0 40 HEAB CCN1CCN(c2ccccc2NC(=O)NCc2cccnc2N2CCOCC2)CC1 58129406 ILVHMIDTEKCHKO-UHFFFAOYSA-N 424.549 2.382 0 40 HEAB O=S(=O)(NC[C@@](O)(c1ccccc1)C(F)(F)F)c1ccc2c(c1)OCCO2 70636487 QBMYBAFVPCOPNH-MRXNPFEDSA-N 403.378 2.186 0 40 HEAB O=C1C[C@@]2(CCC(=O)N(CC(=O)N3CCC(O)CC3)CC2)Oc2ccc(Cl)cc21 72327662 RQKRKUORXBRIJW-NRFANRHFSA-N 420.893 2.040 0 40 HEAB COCc1cc(C[C@@H]2CC[C@H](O)[C@@H](CNC(=O)Nc3ccccc3OC)O2)no1 77262693 WCVXKIGEMWPGLX-UCLAIMLFSA-N 405.451 2.102 0 40 HEAB biogenic,in-vitro O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)Nc1n[nH]c(Cc2ccc(F)cc2)n1 206234654 ZTZXMSCMURKUFN-KEYYUXOJSA-N 418.498 2.199 0 40 HEAB CC(=O)N1CCN(C(=O)[C@H]2[C@@H]3[C@H]2CC[C@]32CC(=O)c3cc(Cl)ccc3O2)CC1 247904502 BXWWWXURMTUKLA-UEXHFKJGSA-N 402.878 2.391 0 40 HEAB CNc1nc([C@@H]2CCN(S(=O)(=O)c3ccc(C)c(C)c3)C2)nc2c1CCN(C)C2 257317321 VJHPHEQHIVKZQA-MRXNPFEDSA-N 415.563 2.301 0 40 HEAB CCOc1ccc(NC(=O)COc2ccccc2[C@H]2CC(=O)N=C3N=CNN32)cc1 409375781 PFGGBJKENIRYNV-QGZVFWFLSA-N 407.430 2.279 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)N2CCC[C@H]2Cn2cnc3ccccc32)c(C)o1 534462476 ODUXOGBCMGXPHV-AWEZNQCLSA-N 402.476 2.151 0 40 HEAB CCCc1onc(C)c1C(=O)N1CC2(C[C@@H](OCC(=O)N3CCCC3)CS2)C1 575405688 ZIJPLJUAUVMWMY-OAHLLOKOSA-N 407.536 2.275 0 40 HEAB CC(C)c1ccc(S(=O)(=O)N(c2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 575423009 NIPKGFAZLCXPGW-RTBURBONSA-N 409.529 2.163 0 40 HEAB O=C(CCc1nc2ccccc2[nH]1)N1CCC(n2cnc3ncccc3c2=O)CC1 575615501 DIFHOBWLJWCQPJ-UHFFFAOYSA-N 402.458 2.464 0 40 HEAB COc1ccccc1CN(C)C[C@@]1(O)CCN(C(=O)CCc2ccccc2)C[C@@H]1O 585283858 IIIRPIDLXVMLMN-UPVQGACJSA-N 412.530 2.084 0 40 HEAB CC(C)Oc1ccc(CNC(=O)Cn2nc3n(c2=O)C(=O)N(c2ccccc2)C3)cc1 1547200965 DTFFLRPIRQFRAJ-UHFFFAOYSA-N 421.457 2.137 0 40 HEAB Cc1ncn(CC(=O)N2CCC[C@H](N(C)c3ncnc(C(C)C)c3F)C2)c(=O)c1C 1888860325 XUKXJOUOSOQXLD-INIZCTEOSA-N 416.501 2.040 0 40 HEAB Cc1nnc2ccc(N3C[C@@H]4CN(C(=O)COc5ccccc5Cl)C[C@H]4C3)nn12 1888904162 GRGXSDLBZPNDMW-HUUCEWRRSA-N 412.881 2.060 0 40 HEAB O=C(NC1CCCCC1)[C@H]1C[C@@]2(CO1)CN(Cc1ncc(C(F)(F)F)[nH]1)CCO2 2056225879 DTXPTBGKECCLFW-KDOFPFPSSA-N 416.444 2.237 0 40 HEAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C(=O)N(C)C)cc2)C1=O 3462471 LWGDPNZBWXYTOX-QFIPXVFZSA-N 408.458 2.184 0 40 HEAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 3622971 ZVWPODCMCXERPS-GOSISDBHSA-N 423.347 2.449 0 40 HEAB COCCn1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCCCCC1 4212500 JGEZECAFLRCGCJ-LJQANCHMSA-N 412.494 2.135 0 40 HEAB CCOc1ccc(N2C[C@H](NC(=O)NC[C@@H]3COc4ccccc4O3)CC2=O)cc1 4373736 UVSFPHLMROOPHM-CRAIPNDOSA-N 411.458 2.330 0 40 HEAB CCOc1ccc(N2C[C@H](NC(=O)NC[C@H]3COc4ccccc4O3)CC2=O)cc1 4373741 UVSFPHLMROOPHM-QAPCUYQASA-N 411.458 2.330 0 40 HEAB COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@H](C)C(=O)c1c[nH]c2ccccc12 6120644 XQYCKUVLSBHGOT-LLVKDONJSA-N 402.428 2.252 0 40 HEAB C[C@@H](NC(=O)c1ccc(OC[C@@H]2CCCO2)cc1)c1ccc(S(N)(=O)=O)cc1 6560398 KKAFKXSMWIXNPG-KDOFPFPSSA-N 404.488 2.383 0 40 HEAB O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCCCN1CCCC1=O 6660086 VYGMFZVUBVQFDG-UHFFFAOYSA-N 418.877 2.443 0 40 HEAB C[C@H](Oc1ccccc1)C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 7061960 NPKOPLCYLJTKQA-AWEZNQCLSA-N 408.451 2.253 0 40 HEAB Cc1cn2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc2n1Cc1ccco1 8656848 FTNNHQXIIUNDDI-UHFFFAOYSA-N 407.405 2.287 0 40 HEAB COc1ccc(N2C[C@@H](CNS(=O)(=O)c3cc(OC)ccc3OC)CC2=O)cc1 9035765 FJWWVETXVKGOEX-CQSZACIVSA-N 420.487 2.044 0 40 HEAB O=C(CCNC(=O)N1CC(=O)Nc2ccccc21)NCCc1c[nH]c2ccccc12 9172086 NMPVEWXFMQLRFK-UHFFFAOYSA-N 405.458 2.385 0 40 HEAB biogenic O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1nc(-c2cccc(Cl)c2)no1 9466264 OQWVUNLXCRMUNF-UHFFFAOYSA-N 420.878 2.385 0 40 HEAB COc1ccc([C@@]2(C)NC(=O)N([C@H](C)C(=O)NCc3ccccc3)C2=O)cc1OC 9515099 ADOCKBIMVPMKLS-JLCFBVMHSA-N 411.458 2.176 0 40 HEAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)N1CCNC1=O 9794754 QKEOBROHFMXURM-AWEZNQCLSA-N 421.910 2.421 0 40 HEAB O=C(NCCCOC1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 10083426 RUGSAQJBYPCELD-UHFFFAOYSA-N 409.552 2.442 0 40 HEAB Cc1cc(O)n2nc([C@H]3CCCN3C(=O)[C@H](C)c3n[nH]c(=O)c4ccccc34)cc2n1 12154063 OLWPIYHAHZLJCB-CXAGYDPISA-N 418.457 2.447 0 40 HEAB CC(=O)c1ccc(N2CCN(CC(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1 12631987 MSLQQKQSOWXCEY-UHFFFAOYSA-N 420.557 2.356 0 40 HEAB Cc1cc(NC(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)no1 12881478 BRNZAVDKYJQZCL-UHFFFAOYSA-N 415.427 2.443 0 40 HEAB Cc1cc(=O)c(C(=O)NCC(C)(C)N2CCOCC2)nn1-c1ccc(Cl)cc1 12983254 IETZZEVDFLBUDM-UHFFFAOYSA-N 404.898 2.035 0 40 HEAB O=C(CN1CCN(C(=O)c2cncc(Br)c2)CC1)Nc1cccc(F)c1 13001682 HFIDFRZLTGCAEH-UHFFFAOYSA-N 421.270 2.380 0 40 HEAB COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCC2=CCCCC2)cc1 13371629 XYAPQEPKIFOGJT-OALUTQOASA-N 413.561 2.115 0 40 HEAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)C5CCCC5)CC4)ncnc32)cc1 15884064 CFBHJLSKEYLEGQ-UHFFFAOYSA-N 421.505 2.448 0 40 HEAB CCSc1nnc(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)s1 16694442 ZUFBXTYLNBSTHU-SFHVURJKSA-N 417.516 2.372 0 40 HEAB CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@@H]2CN(C(=O)C(C)(C)C)CCO2)n1 19691184 JCJZLFLNMCECPD-KRWDZBQOSA-N 411.506 2.255 0 40 HEAB CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nnc(Cc3cccnc3)c(=O)n12 19897635 AKRNTZXJRSUMMP-UHFFFAOYSA-N 410.821 2.091 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC(=O)Nc4ccccc43)CC2)cc1 21009870 PIVRLMANAPDEFW-UHFFFAOYSA-N 413.499 2.381 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)N[C@@H](c1cccc(OC)c1)c1nccn1C 22413140 VTJGNSIMNPJUEM-HNNXBMFYSA-N 421.500 2.345 0 40 HEAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nc(C)c(CC(N)=O)s1 22486626 JTKIWKBGIMYACS-ZDUSSCGKSA-N 421.544 2.260 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1 23994373 CJPQXCMKLTZLPT-HXUWFJFHSA-N 406.479 2.380 0 40 HEAB CN(C)[C@@H](CNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)Cc1ccccc1 24551716 MJXCDTOUIOPLSU-PKOBYXMFSA-N 409.486 2.057 0 40 HEAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)c1cccc(Nc2ncccn2)c1 24801169 FPSSFECVHQKLHN-UHFFFAOYSA-N 411.487 2.401 0 40 HEAB O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1ccc(Cn2cccn2)o1 28226722 IVWKPLXMOWXPBY-UHFFFAOYSA-N 420.473 2.459 0 40 HEAB Cc1ccc(SCCNC(=O)[C@H](C)NS(=O)(=O)c2c(C)noc2C)cc1C 30020323 KWZFUWCBIOZPGN-AWEZNQCLSA-N 411.549 2.484 0 40 HEAB CCN(CCNC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)c1ccccc1C 46992436 ZYHMXHKAMDSTHH-UHFFFAOYSA-N 414.531 2.018 0 40 HEAB O=C(NC[C@@H](O)Cc1ccc(F)cc1F)[C@@H](c1ccccc1F)N1CCOCC1 95940344 VIBRTTMIJMTDMK-OXJNMPFZSA-N 408.420 2.197 0 40 HEAB CCC(=O)N1CCC[C@H](c2cc3nc4c(c(O)n3n2)CN(C2CCOCC2)CC4)C1 100233624 XTZRTTGOPMMXBY-HNNXBMFYSA-N 413.522 2.088 0 40 HEAB CCOc1ccc(NC(=O)N2CCN(c3cc(N4CCOCC4)cnn3)CC2)cc1 224323192 ABUGXCSNBRSPQB-UHFFFAOYSA-N 412.494 2.066 0 40 HEAB Cc1ccc(OCCNC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)c(C)c1 224555312 WQSIYYZEHZZCEO-UHFFFAOYSA-N 416.499 2.423 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC(=O)OC)c2ccc3c(c2)OCCO3)cc1 224598224 MXMBLXHHBVQFTI-UHFFFAOYSA-N 407.444 2.225 0 40 HEAB CN1CCN(C(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 225988047 HAJXKIFFBZQOKI-UHFFFAOYSA-N 421.950 2.482 0 40 HEAB CC(=O)NC1CCN(C[C@@]2(O)CCCN(C(=O)c3ccc(Cl)cc3)CC2)CC1 257213391 CHJIILGXGWMDOB-OAQYLSRUSA-N 407.942 2.298 0 40 HEAB COC(=O)[C@H]1COC2(CN(C(=O)OC(C)(C)C)C2)CN1C(=O)OCc1ccccc1 382674662 LEFRJEXHDSKIOQ-MRXNPFEDSA-N 420.462 2.187 0 40 HEAB COC(=O)Cn1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)c2ccccc21 409107089 USGKEPNHYMFYSM-OXFWXOROSA-N 402.428 2.412 0 40 HEAB CCN(CC)CCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)cc1C 575422717 CCLIGGKKEZQZSG-GOSISDBHSA-N 416.609 2.213 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CC[C@@H](Oc2ccncc2Br)C1 1776001824 MYMAZJBOXHRIFF-LLVKDONJSA-N 402.270 2.291 0 40 HEAB CN(C1=NS(=O)(=O)c2ccccc21)C1CCN(c2nc(C3CC3)ns2)CC1 1888930693 UEWTVSSEOUUGRS-UHFFFAOYSA-N 403.533 2.465 0 40 HEAB CCOc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3cc(OC)ccc3OC)c2=O)cc1 2973193 FHRFDZKWQHNANR-UHFFFAOYSA-N 411.414 2.194 0 40 HEAB O=C1OC(c2ccc(S(=O)(=O)N3CCOCC3)cc2)=N/C1=C/c1ccc(F)cc1 3207919 NUXUDAUQFOHFOC-QGOAFFKASA-N 416.430 2.191 0 40 HEAB CCS(=O)(=O)Nc1cc2c(C(=O)OC)c(C)n(S(=O)(=O)CC)c2cc1C 4945018 TVSBNLLTLDUQEO-UHFFFAOYSA-N 402.494 2.004 0 40 HEAB COc1ccc(C(=O)N[C@H](C(=O)OCc2cc(=O)n3ccsc3n2)C(C)C)cc1 5226836 LIRUYZVSYNDFPY-KRWDZBQOSA-N 415.471 2.262 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)cc1 5814618 XUEZZJVDHMJRST-IBGZPJMESA-N 418.515 2.494 0 40 HEAB Cc1noc(C)c1COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 6084272 LWDZZBZTNLTTBR-UHFFFAOYSA-N 414.867 2.323 0 40 HEAB COc1ccc(-c2csc(NC(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)n2)cc1 7400614 HXTZYFPMYAAOTM-LJQANCHMSA-N 400.460 2.478 0 40 HEAB COc1ccc(CC(=O)NC2CCCCCCC2)cc1S(=O)(=O)N1CCOCC1 7971175 GEPISIQGYVZYKE-UHFFFAOYSA-N 424.563 2.488 0 40 HEAB O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9010452 RSUNIOVJXKYGLM-UHFFFAOYSA-N 422.528 2.274 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc3c(c2)CCC3)c1 9125505 DZSGXPWLSIBFGN-UHFFFAOYSA-N 403.504 2.006 0 40 HEAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)NC3(CCCCC3)C1=O)O[C@@H](C)C2 9596647 GMHXCJAHDXMSET-AWEZNQCLSA-N 415.490 2.280 0 40 HEAB CC(C)(C)C(=O)Nc1nc(CC(=O)N2CCN(C(=O)c3ccco3)CC2)cs1 9659428 KZEVNQWSUKDKNJ-UHFFFAOYSA-N 404.492 2.248 0 40 HEAB C[C@@H]1C(=O)N(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C(=O)N1c1ccc(F)cc1 10684924 CSVJSGOJIKEYOT-GFCCVEGCSA-N 419.434 2.025 0 40 HEAB COCc1ccc(C(=O)N2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)cc1 12089461 LXRAGOQUDOMCQY-FQEVSTJZSA-N 415.515 2.415 0 40 HEAB COc1ccc(NC(=O)c2cc(C3CC3)n([C@H]3CCS(=O)(=O)C3)n2)cc1OC 12229727 UGZYDLRCMUFWHJ-AWEZNQCLSA-N 405.476 2.390 0 40 HEAB CC(=O)N1CCCN(CC[C@H]2CN(C(=O)c3ccccc3)CC[C@H]2CC(=O)O)CC1 12481053 SSOHWAQULWRWEK-SFTDATJTSA-N 415.534 2.184 0 40 HEAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)cc3C)CC2)c(C)c1 12794133 AEUONJBYSJUGAA-UHFFFAOYSA-N 404.536 2.040 0 40 HEAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3)nc2)C1=O 12934062 ORTYUIWODUTOPC-QFIPXVFZSA-N 407.474 2.478 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2ccc(CO)cc2)NC(=O)N[C@@H]1c1cccs1 12940385 UKPPPIPRCSZHMW-QGZVFWFLSA-N 416.455 2.269 0 40 HEAB CSc1ccc([C@@H]2N=C3NCN(n4cnnc4)CN3c3nc4ccccc4n32)cc1 13638242 REXTWNJYINNIEX-GOSISDBHSA-N 417.502 2.229 0 40 HEAB Cc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)N3CCN(c4ccccc4)CC3)c2C)n1 16849555 POYHBQRWXPYGEQ-UHFFFAOYSA-N 420.517 2.162 0 40 HEAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2cccs2)n1N 18526741 QTLWSCKJQSTQOL-UHFFFAOYSA-N 417.516 2.242 0 40 HEAB COc1ccc(-c2nccc3ccn(CC(=O)N4CCN(C(C)=O)CC4)c23)cc1OC 19017822 OZDRBNJEGPGDLZ-UHFFFAOYSA-N 422.485 2.411 0 40 HEAB CCOC(=O)/C=C/c1ccc(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)cc1 22063417 PWXYMDDBXTYTFD-JTPHSUOKSA-N 407.470 2.114 0 40 HEAB O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)cc1 22226962 DXIBGVXEHZDNAU-UHFFFAOYSA-N 408.907 2.333 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c1 24262148 PEJHNDBDHALXAM-OAHLLOKOSA-N 418.471 2.183 0 40 HEAB O=C1C=C(NCCCN2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccccc1 25183382 CUMYOGKBADRHNN-UHFFFAOYSA-N 408.477 2.385 0 40 HEAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1sc2ncn(C)c(=O)c2c1C 32768205 NZRRDCFZQPQFMU-HNNXBMFYSA-N 424.482 2.299 0 40 HEAB CC(=O)N[C@H](CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccs1 32878711 MOCKNHGYEOCNBV-QGZVFWFLSA-N 415.515 2.389 0 40 HEAB CC(=O)N[C@@H]1[C@@H](Oc2ccc(Cl)cc2Cl)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O 33766910 HMPPVFBSLHSKFR-LEOABGAYSA-N 406.262 2.114 0 40 HEAB COCCCn1cnc2sc(C(=O)Nc3ccc(C(N)=O)cc3)c(C)c2c1=O 35672913 MFHKLVQGUVDYOL-UHFFFAOYSA-N 400.460 2.154 0 40 HEAB COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1Cl 36226862 TVMWCWRICJXDIL-UHFFFAOYSA-N 423.922 2.294 0 40 HEAB Cn1c(OCc2cccnc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C 38139244 LUMDOCZALOCEEU-UHFFFAOYSA-N 411.849 2.109 0 40 HEAB CCN(CC)C(=O)[C@@H](NC(=O)NCCc1nnc2n1CCCCC2)c1ccccc1 56828161 KGHYOWBYMYTPAJ-FQEVSTJZSA-N 412.538 2.456 0 40 HEAB O=c1c2cnc(N3CCC(N4CCCCC4)CC3)nc2nc(O)n1-c1cccc(F)c1 67264287 AEOOGVBEAJDZGK-UHFFFAOYSA-N 424.480 2.475 0 40 HEAB Cc1nc(-c2cccc(F)c2)n(CC(=O)N2CCc3ccccc32)c(=O)c1CCO 67316856 KSLBNHLOEHTFTQ-UHFFFAOYSA-N 407.445 2.482 0 40 HEAB COc1ccc(OCCc2cc([C@@H]3CCN(C(=O)c4ccc(=O)n(C)c4)C3)n[nH]2)cc1 72371648 DLEDNUZSPXFRRU-MRXNPFEDSA-N 422.485 2.368 0 40 HEAB COc1ccc(CCNC(=O)c2cc3c(=O)n4cc(C)ccc4nc3n2C)cc1OC 96347357 IHNNJLKFFGEFKW-UHFFFAOYSA-N 420.469 2.484 0 40 HEAB O=C(NCc1cc(O)n2nc(-c3ccncc3)cc2n1)[C@@H]1OCCc2ccccc21 100744421 BDXUKYKTQXYIPP-OAQYLSRUSA-N 401.426 2.427 0 40 HEAB O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1cccc(I)c1 104078074 BVTWBDCZLDRIJA-CHPZLBCBSA-N 422.222 2.037 0 40 HEAB NC[C@]1(C(=O)O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 218216303 PKBGMVABKUNIEG-YQQAZPJKSA-N 410.289 2.419 0 40 HEAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1 222630569 WNXSZSOKJHCQDM-UHFFFAOYSA-N 422.503 2.086 0 40 HEAB COCCNC(=O)CSc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 223399518 FDSIMPSXMBJUGK-UHFFFAOYSA-N 408.545 2.362 0 40 HEAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 224999553 TUYQYJWGKYUSMA-UHFFFAOYSA-N 418.519 2.018 0 40 HEAB COc1ccccc1CNC(=O)C(=O)NC[C@](O)(c1ccsc1)c1ccco1 244947633 DTYXAHYMWFUCSX-FQEVSTJZSA-N 400.456 2.018 0 40 HEAB O=C(CN1CCOCC1)N1CCO[C@H](c2cccc(Cc3c(F)cccc3F)n2)C1 257224759 FDGKZOPESDUMLL-NRFANRHFSA-N 417.456 2.183 0 40 HEAB COc1ccc(NC(=O)c2nnc3n2C[C@H]2CN(C(=O)c4ccoc4)C[C@H]2C3)cc1 306124545 BTJPDOQWCPYYLQ-HUUCEWRRSA-N 407.430 2.077 0 40 HEAB CC[C@@H](CS(=O)(=O)c1ccccc1)NC(=O)CCc1nc(-c2ccncc2)no1 505151548 RCNARNQZVQSWRC-INIZCTEOSA-N 414.487 2.433 0 40 HEAB O=C(COc1ccc(Cl)c(F)c1)N(Cc1cccnc1)[C@@H]1CCS(=O)(=O)C1 556249841 ROMACAZFDRILQF-CQSZACIVSA-N 412.870 2.469 0 40 HEAB C[C@H](C(=O)N1CCC[C@@H](n2ncc(N3CCC(O)CC3)cc2=O)C1)c1ccccc1 583621954 YJGBCTQTAAUDNY-PKOBYXMFSA-N 410.518 2.172 0 40 HEAB Cc1cccc(OCC(=O)N(C)C2CN(c3ccc4nnc(C(C)(C)C)n4n3)C2)c1 1565523013 FBFVUPONTFGWEG-UHFFFAOYSA-N 408.506 2.456 0 40 HEAB O=C(NC1CCCC1)N1CCN2[C@H](C1)C(=O)N(Cc1ccccc1)C21CCOCC1 1772595348 OSIYZQBUAKNOEI-HXUWFJFHSA-N 412.534 2.174 0 40 HEAB Cc1ccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCC(C)C)CC2)cc1 4316451 UERJTQNAHOCGTQ-UHFFFAOYSA-N 424.549 2.100 0 40 HEAB CC(=O)c1ccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2ccco2)cc1 4875916 GEODXQZBZMKFPJ-UHFFFAOYSA-N 411.458 2.304 0 40 HEAB CCOC(=O)c1nnn([C@@H](CC)C(=O)Nc2cccc(OC)c2)c1C(=O)OCC 4969640 GZOMLBGFVSCCOR-AWEZNQCLSA-N 404.423 2.230 0 40 HEAB Cc1ccc(NC(=O)c2nc3nccc(C)n3n2)cc1S(=O)(=O)N1CCCCC1 6110336 JKPAWIYZILAGMF-UHFFFAOYSA-N 414.491 2.168 0 40 HEAB C[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCn1nnc2ccccc2c1=O 6125179 IQTWGEFTZWLYGW-LBPRGKRZSA-N 416.434 2.192 0 40 HEAB Cc1cccc(Cn2c(CN3C[C@@H](C)C[C@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)c1 6199739 ZQPBBOXNOSKIPT-IRXDYDNUSA-N 409.534 2.268 0 40 HEAB COc1cc(C(=S)N2CCN(c3ccc(F)cc3)CC2)ccc1OCC(N)=O 9187983 DOELPLUNYBHRCH-UHFFFAOYSA-N 403.479 2.196 0 40 HEAB COc1ccc(C2=NN(C(C)=O)[C@@]3(C2)C(=O)N(C(C)=O)c2ccccc23)c(OC)c1 9304302 RKQKTLXYLBODOW-JOCHJYFZSA-N 407.426 2.449 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@H](c2ccc(C)cc2)n2nnnc2N1 10231862 NOWSSMDXJXWBRA-SFHVURJKSA-N 405.414 2.315 0 40 HEAB COc1cccc(OCC(=O)Nc2cc(C3CC3)nn2-c2nc(C)c(C)c(=O)[nH]2)c1 12127145 VEFMZUQWEODTMY-UHFFFAOYSA-N 409.446 2.476 0 40 HEAB C[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@H](c1ccccc1)c1nccn1C 12740974 HBEMKLJCHAXGGX-RDTXWAMCSA-N 416.478 2.132 0 40 HEAB Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@H]3CCS(=O)(=O)C3)c(C)c12 13625104 QMAAHFBFPBYOSK-ZDUSSCGKSA-N 403.456 2.310 0 40 HEAB Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)[C@H](C)N3CCOCC3)C1)N2 19127295 JSXJJYRXQCTGEA-VVLHAWIVSA-N 411.497 2.141 0 40 HEAB CCN1CCN([C@@H](c2cccc(OC)c2OC)c2nnnn2Cc2ccccc2)CC1 19528044 YPPALKIYVKFANO-NRFANRHFSA-N 422.533 2.466 0 40 HEAB CN(C)C(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)CN(C(=O)c2nc[nH]n2)CCO1 19580860 DFVRWXONJFEUBC-QHCPKHFHSA-N 419.485 2.014 0 40 HEAB Cc1nccn1CC(=O)N[C@H]1CCc2ccc(S(=O)(=O)NC3CCCC3)cc21 19749532 RQIPEKBOQSDXJA-IBGZPJMESA-N 402.520 2.216 0 40 HEAB COc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCC(C(N)=O)CC2)cc1 23157269 XBHMKEQHEMRLIB-OAHLLOKOSA-N 401.492 2.100 0 40 HEAB COc1cccc(-n2ccnc2SCC(=O)N2CCN(C[C@@H]3CCCO3)CC2)c1 23762628 ZOYYWPBMEXLUST-IBGZPJMESA-N 416.547 2.296 0 40 HEAB COc1cc(C(=O)NCCc2ccc(F)cc2)ccc1OCC(=O)N1CCOCC1 24751036 WSDVDDQAWFSCPX-UHFFFAOYSA-N 416.449 2.044 0 40 HEAB O=C(CCNS(=O)(=O)c1cccnc1)N1CCC[C@@H](c2nc3ccccc3o2)C1 31125984 AKUFYNDTEZONGG-OAHLLOKOSA-N 414.487 2.297 0 40 HEAB COc1ccc(CCNC(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)cc1OC 32089753 CUTOFAYVTCYXAD-UHFFFAOYSA-N 417.483 2.176 0 40 HEAB CCOc1ccc(-c2nc(C)c(C(=O)N3CCC4(CC3)NC(=O)NC4=O)s2)cc1 32318868 DSUHCNYCDVTULJ-UHFFFAOYSA-N 414.487 2.331 0 40 HEAB CCCc1nnc(S)n1CC(=O)NCc1ccc(CN2C[C@@H](C)O[C@H](C)C2)cc1 32830680 INQYBQIKAORRJZ-HZPDHXFCSA-N 417.579 2.445 0 40 HEAB CC(C)[C@H](NC(=O)CCn1nnc2ccccc2c1=O)c1ccc2c(c1)OCCO2 32836747 DXZIXZWDJCSFBR-NRFANRHFSA-N 408.458 2.466 0 40 HEAB COc1ccc(N2C(=O)C(=O)N(CCS(=O)(=O)c3cc(C)ccc3C)C2=O)cc1 32865430 HYBDHVUCQZZYBP-UHFFFAOYSA-N 416.455 2.081 0 40 HEAB C[C@H](NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 34859843 UJKQOHXPEBPBLR-IRXDYDNUSA-N 419.522 2.398 0 40 HEAB O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)[C@@H]2Cc3ccccc3CN2)CC1 35380265 CRMZDOVWKGAVMW-FQEVSTJZSA-N 421.497 2.349 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(CC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)CC2)cc1 37477439 RGJKFMKJCQCCIJ-SVFBPWRDSA-N 400.567 2.492 0 40 HEAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CCNS(=O)(=O)c1ccccc1 39214321 ZTCJGODKNRCTCY-UHFFFAOYSA-N 404.488 2.175 0 40 HEAB O=C1COc2ccccc2N1CCC(=O)N1CCC[C@H]1c1nnc2n1CCCCC2 40080234 FYDLOQNGVSULAK-KRWDZBQOSA-N 409.490 2.484 0 40 HEAB COc1ccc(CCNC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(c5ccccc5)C(=O)[C@H]24)O3)cc1 42712292 GJVZWJXNHADXCC-XARGGIHNSA-N 404.466 2.341 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccccc2-n2cnnn2)cc1Br 55601888 GCRFUKKVVWUCNG-UHFFFAOYSA-N 410.253 2.234 0 40 HEAB O=C(Nc1ccc(-n2nnc(C(=O)N3CCCC3)n2)cc1)c1ccc2nsnc2c1 71001888 RDYNRFAELNZWLZ-UHFFFAOYSA-N 420.458 2.155 0 40 HEAB CC(C)n1cnc2c1[C@H](C(=O)NCCc1ccccn1)N(C(=O)c1cccnc1)CC2 96147270 YUWHORVXOFCFGL-OAQYLSRUSA-N 418.501 2.353 0 40 HEAB C[C@@H]1C[C@H]1C(=O)N1CCC2(CC1)C(=O)N(c1cnn(C)c1)CCN2Cc1ccccc1 96230356 HNFAXQMBNFBNQK-WIYYLYMNSA-N 421.545 2.286 0 40 HEAB CCc1ccc(NC(=O)Cn2nc3n(c2=O)CCN(Cc2cccc(F)c2)C3=O)cc1 98213195 BASULITYTLDCIR-UHFFFAOYSA-N 423.448 2.041 0 40 HEAB CC(C)(C)c1nnc(NC(=O)CN2C[C@@H]3CCC[C@@H](C2)C3N2CCOCC2)s1 100214062 XUEICJCHINOLGQ-GJZGRUSLSA-N 407.584 2.207 0 40 HEAB COc1ccccc1N(CC(=O)NCCOc1cc(C)cc(C)c1)S(C)(=O)=O 224068945 KLMNIMNTMXCFTM-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB CCS(=O)(=O)Nc1cccc(C(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)c1 225969086 PREWJTZVOXKSAA-QGZVFWFLSA-N 404.444 2.029 0 40 HEAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 245227481 OKYQFGQKZGUEDJ-BZUAXINKSA-N 416.565 2.096 0 40 HEAB Cc1cc(N2CCC[C@](O)(CN(C)C(=O)CCc3ccc4[nH]c(C)nc4c3)C2)ncn1 257218973 DFBHJSIDKMJOPP-QHCPKHFHSA-N 422.533 2.392 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)N2CCC(c3ccc4cccnc4n3)CC2)CC1 1164079789 WSQDXLMYBZAVLU-UHFFFAOYSA-N 402.520 2.007 0 40 HEAB Cc1coc2cc3oc(=O)c(CCC(=O)N(CC(=O)O)CC(=O)O)c(C)c3cc12 2133556 FZTWZLSYBQQRDP-UHFFFAOYSA-N 401.371 2.086 0 40 HEAB biogenic CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)Nc1cccnc1Cl 2641498 NEJSVAFIHXNGTL-SFHVURJKSA-N 419.865 2.437 0 40 HEAB Cc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2n1 3521943 SCZLKEVJVBHQSP-CYBMUJFWSA-N 413.455 2.375 0 40 HEAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(C[C@H](O)c2ccccc2)C(=O)[C@]31C 4073136 CDAVCEAHROLKJJ-RDPSFJRHSA-N 419.481 2.352 0 40 HEAB biogenic O=C(Nc1ccc2c(c1)OCO2)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 5090455 ITLVVHGXWSKGTC-UHFFFAOYSA-N 413.455 2.215 0 40 HEAB O=C(NCc1ccccc1)C(=O)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 5340062 YRLAYMXRRLJNCP-UHFFFAOYSA-N 407.879 2.135 0 40 HEAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1 6957858 VQBVZUWTYLFJKL-UHFFFAOYSA-N 406.504 2.087 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1 7759995 KYHZTLSJSNAZBJ-UHFFFAOYSA-N 414.487 2.324 0 40 HEAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N1CCN(c2ncccn2)CC1 7896204 LKUNXSIJQLNAHK-UHFFFAOYSA-N 417.469 2.457 0 40 HEAB CCNC(=O)[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 8131443 GRBXCTFATGCZFN-CYBMUJFWSA-N 415.943 2.159 0 40 HEAB COC(=O)c1c(NC(=O)N2CCN(C(=O)C3CC3)CC2)sc2c1CC(C)(C)OC2 9340194 WDABTLCZRXMYHS-UHFFFAOYSA-N 421.519 2.472 0 40 HEAB COC(=O)[C@@H](CC(C)C)NC(=O)C[C@H](C)CC(=O)N1CCN(c2ccccc2)CC1 9601637 LMQWGZFYBIDBLC-AZUAARDMSA-N 417.550 2.455 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1 10662649 YRKKTIPZHPAPJE-UHFFFAOYSA-N 417.409 2.457 0 40 HEAB CCn1cc(C(=O)N2CCC3(CC2)C[C@]2(CO3)NC(=O)c3ccccc3N2)c(C)n1 12085472 ZVGQUZYYQZTORG-JOCHJYFZSA-N 409.490 2.158 0 40 HEAB Cc1nccn1C[C@H](C)C(=O)N1CCC2(CC1)C[C@@]1(CO2)NC(=O)c2ccccc2N1 12085509 NUVXVZKHZHQWAS-HJPURHCSSA-N 423.517 2.161 0 40 HEAB O=C(O)Cn1cc(CN2CCc3c(nc(N4CCCCC4)[nH]c3=O)C2)c2ccccc21 12117796 GDNLJEFGDUNJRR-UHFFFAOYSA-N 421.501 2.358 0 40 HEAB Cc1cc(C)c2c(=O)n(CC(=O)N3CCC[C@@H](C)C3)c(=O)n(-c3ccccc3)c2n1 12446317 CGNJWKCRBVUJJS-OAHLLOKOSA-N 406.486 2.423 0 40 HEAB CC(=O)c1ccc(N2CCN([C@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1 12514359 UHOSSUDYKNAADI-CQSZACIVSA-N 407.474 2.208 0 40 HEAB CCc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC)cc3)CC2=O)cc1 13095306 HCMWGPMHUWTNIV-OAHLLOKOSA-N 401.488 2.149 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1 15172256 MAVXPSAUTBUZAZ-UHFFFAOYSA-N 421.906 2.478 0 40 HEAB O=C(NC[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1ccc(Cl)cc1 16689765 ZNUDJRLHOHCEDW-INIZCTEOSA-N 421.906 2.248 0 40 HEAB O=C(c1ccc2nsnc2c1)N1CCO[C@H](C(=O)N2CCc3ccccc3C2)C1 19747741 SGXKEECIFUHRLN-IBGZPJMESA-N 408.483 2.117 0 40 HEAB CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1cccs1 20559019 MHHCWKRJCZNUHM-QGZVFWFLSA-N 421.519 2.194 0 40 HEAB O=C(CNC(=O)c1ccc(Br)cc1)OCC(=O)N1CCc2ccccc21 20787591 MRVZYOPHNFSGLP-UHFFFAOYSA-N 417.259 2.311 0 40 HEAB NC(=O)COc1cccc(C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)c1 25339957 WUMOOWYHNDZJNS-UHFFFAOYSA-N 416.787 2.460 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(F)c(Cl)c1 32087972 JOSDKEBCBKPBGK-HCKVZZMMSA-N 419.906 2.319 0 40 HEAB O=C(NCCC(=O)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1)c1cccs1 32721794 XDUOMVMSBWKUEG-ZDUSSCGKSA-N 412.558 2.145 0 40 HEAB O=C(N1CCCCC1)N1CCN(C(=O)[C@]23CCC(=O)N2c2ccccc2S3)CC1 32904600 ZSNPQNCJKPAXCM-OAQYLSRUSA-N 414.531 2.366 0 40 HEAB C[C@H](Sc1nnc(-c2ccccc2F)n1N)C(=O)NC(=O)NC1CCCCC1 32950253 VONQKYAAHBIANA-NSHDSACASA-N 406.487 2.437 0 40 HEAB Cc1ccc(C)c(N2CCN(Cc3nnnn3Cc3ccc4c(c3)OCO4)CC2)c1 35290627 LQLKGYJPCDNQHY-UHFFFAOYSA-N 406.490 2.389 0 40 HEAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c(C)c1 36007108 FLSZBGJHVLFDEE-UHFFFAOYSA-N 417.531 2.257 0 40 HEAB CC(C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccccc1C(F)(F)F 36353340 FVOOIDCYLTVLSS-FZMZJTMJSA-N 421.441 2.155 0 40 HEAB NC(=O)COc1coc(CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1=O 36364860 QLMRXJXNAQFGIB-UHFFFAOYSA-N 412.273 2.133 0 40 HEAB CN1CCN(C(=O)CNC(=O)c2ccc(Br)o2)[C@H](c2ccccc2)C1 48261252 KRTQFFKVMQSTNK-AWEZNQCLSA-N 406.280 2.287 0 40 HEAB COc1cc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)[nH]2)cc(OC)c1OC 57521096 FGAVSTSRKRDUIT-UHFFFAOYSA-N 404.448 2.316 0 40 HEAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCC(O)CC3)cc2c1 57530877 UPZRDJOFPIDSQA-IBGZPJMESA-N 410.522 2.433 0 40 HEAB CC(C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 59735697 BVEPGOFUZYFHOP-SFHVURJKSA-N 407.536 2.447 0 40 HEAB Cc1cccnc1NC(=O)[C@H]1CCCN(C(=O)c2cccc(N3CCNC3=O)c2)C1 70038874 KSHJCJIRHXEQMX-KRWDZBQOSA-N 407.474 2.411 0 40 HEAB COc1ccc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)cc1OC 71850187 AGYZJIPPHWXLAZ-CQSZACIVSA-N 410.517 2.235 0 40 HEAB O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)N1C[C@H](O)[C@H](N2CCCC2)C1 72306040 PZYLWCRGURBKTI-MOPGFXCFSA-N 407.536 2.076 0 40 HEAB Cc1nc(C2CCN(Cc3cnc(N(C)C)nc3)CC2)nc(N2CCOCC2)c1C 72337254 WNZNILROLOOGHV-UHFFFAOYSA-N 411.554 2.166 0 40 HEAB COc1ccccc1CNC(=O)Cn1cc(I)cc(C)c1=O 89591471 BJXYLIFYIZDENK-UHFFFAOYSA-N 412.227 2.086 0 40 HEAB O=C(CCc1cccnc1)N1CCN([C@H]2CCCN(Cc3ccccc3)C2=O)CC1 96001417 CFWAQZDMMCRCJV-QFIPXVFZSA-N 406.530 2.350 0 40 HEAB CCN1C(=O)[C@]2(Nc3ccccc3C(=O)N2CCCN2CCOCC2)c2ccccc21 101652473 XWSWZLZCDAZKGX-DEOSSOPVSA-N 420.513 2.496 0 40 HEAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 104014765 NWJNDUZZNFGNAB-ZUXXIDCJSA-N 412.442 2.099 0 40 HEAB O=C(CN1CCN(C(=O)/C(=C/c2ccccc2)c2ccccc2)CC1)N1CCOCC1 109091326 ICOCGZNLYJNHSK-FCDQGJHFSA-N 419.525 2.230 0 40 HEAB COc1ccc(CCNC(=O)[C@@H](C)N(c2cccc(OC)c2)S(C)(=O)=O)cc1 220162758 JUJWVAHVDFEKFV-OAHLLOKOSA-N 406.504 2.217 0 40 HEAB C[C@@H](NC(=O)CN(c1ccccc1F)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222668455 UXQZSLPDIFSCRM-CYBMUJFWSA-N 408.451 2.240 0 40 HEAB CCS(=O)(=O)N(CC(=O)N(C)Cc1ccccc1)c1ccc2c(c1)OCCO2 408705624 KDJZVFAGLZQFRZ-UHFFFAOYSA-N 404.488 2.273 0 40 HEAB COCCNC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(OC)cc2OC)C1=O 409215687 DMTPNRVVZKNUTM-AUWJEWJLSA-N 414.867 2.156 0 40 HEAB c1ccc2c(CCNC3(c4nnnn4CCCN4CCOCC4)CCCC3)c[nH]c2c1 575443682 HTONCKJYFFPGGK-UHFFFAOYSA-N 423.565 2.478 0 40 HEAB COC[C@@H]1CC2(CCN(C(=O)c3nnsc3C)CC2)CN1Cc1cccnc1 585103593 KHJODKZOOMTDOC-KRWDZBQOSA-N 401.536 2.385 0 40 HEAB NC(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)c2cccc3cc[nH]c23)CCO1 585285538 ZIDRXADUEXLVPX-QFIPXVFZSA-N 411.433 2.473 0 40 HEAB CC(=O)c1cc(C(=O)N2CCCn3ncc(C(=O)Nc4cccc(F)c4)c3C2)n[nH]1 1565555535 JRWNJXCIDMZZEO-UHFFFAOYSA-N 410.409 2.246 0 40 HEAB Cc1nnc2ccc(N3C[C@H]4CN(C(=O)CSCc5ccccc5)C[C@H]4C3)nn12 1888903845 ZLEXDWUYSBNMEL-HDICACEKSA-N 408.531 2.261 0 40 HEAB O=C(NCc1cccnc1)[C@@]12C[C@H]1CCN2S(=O)(=O)c1ccc2ncsc2c1 2056223861 IIHJENJZCWAEFR-AUUYWEPGSA-N 414.512 2.161 0 40 HEAB COC(=O)C1=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c2[C@@H]1c1ccccc1 2710044 MCTSDPAJWCMSEQ-SFHVURJKSA-N 420.469 2.311 0 40 HEAB O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)NC[C@@H]1CCCO1 3278982 AWGYNGYCLHKORQ-SFHVURJKSA-N 406.442 2.386 0 40 HEAB NS(=O)(=O)c1ccc(OCCOC(=O)c2ccc(Br)cc2)cc1 6551012 QSAXKNANVSNLSM-UHFFFAOYSA-N 400.250 2.332 0 40 HEAB O=C(CCCNC1=NS(=O)(=O)c2ccccc21)NCCc1c[nH]c2ccccc12 8133705 RYQWRRXALNUFPP-UHFFFAOYSA-N 410.499 2.346 0 40 HEAB CC(C)[C@H](N)C(=O)NC[C@H](CC(=O)N1CCC(C(=O)O)CC1)c1ccc(Cl)cc1 8743671 GFEXMUFJOQJDMF-LPHOPBHVSA-N 423.941 2.236 0 40 HEAB biogenic C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccncc1 8974057 TWBKIAATGBYIOR-IFCGJNOESA-N 424.526 2.251 0 40 HEAB CCC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)Nc1ccc(F)cc1F)C2=O 10135305 AZMRIEUQJQGOQE-UHFFFAOYSA-N 423.416 2.337 0 40 HEAB NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1 12494727 LUNSTGLSZWBRFO-UHFFFAOYSA-N 414.306 2.223 0 40 HEAB O=C1C(=O)N(CN2CCN(c3ccccc3O)CC2)c2ccc(Br)cc21 12545842 FOUGTFJGEDJTMJ-UHFFFAOYSA-N 416.275 2.464 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)c1 12760203 CFIVPNCZTIKIEQ-UHFFFAOYSA-N 408.545 2.435 0 40 HEAB C[C@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)CCO1 12795985 XDCIKBLLPQBKMO-INIZCTEOSA-N 400.500 2.295 0 40 HEAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)N2CCN(C(C)=O)CC2)cc1 12910149 HXZYPOBXAYBNNO-MRXNPFEDSA-N 424.501 2.439 0 40 HEAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 14240366 GNCSSHFMUIZAOP-QFIPXVFZSA-N 409.534 2.155 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCc1ccc(F)cc1 18118675 OFSRGSHWWJUWBJ-UHFFFAOYSA-N 422.478 2.427 0 40 HEAB Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)no1 18244955 KNVAISCCUKLPIG-IYBDPMFKSA-N 409.398 2.234 0 40 HEAB O=C(CN1CCN(C2CCCCC2)CC1)Nc1ccc(C(=O)N2CCOCC2)cc1 19332061 SMZUVDRIOMJHDK-UHFFFAOYSA-N 414.550 2.048 0 40 HEAB CC/C(NCCN1CCCCC1)=C1/C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O 19364672 GNUMKRQVIVIAMP-ISLYRVAYSA-N 400.479 2.018 0 40 HEAB CC(C)COc1cccc(CN2CCc3[nH]c(N4CCOCC4)nc(=O)c3CC2)c1 19447375 HAQXGIYBWIKNEB-UHFFFAOYSA-N 412.534 2.242 0 40 HEAB CC(=O)N1CCN(c2ccccc2NC(=O)c2c(C)nnn2-c2ccccc2)CC1 19554706 NIZAWCJAXBOHCA-UHFFFAOYSA-N 404.474 2.497 0 40 HEAB COc1ccccc1N1C[C@@H](c2cc(=O)[nH]c(NCCc3ccncc3)n2)CC1=O 19571097 MIAHKZHQNXVARO-INIZCTEOSA-N 405.458 2.349 0 40 HEAB COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cccc(OC)c1 19680836 IVNNJFPNDDNOLT-UHFFFAOYSA-N 419.474 2.309 0 40 HEAB CCS(=O)(=O)N(CC(=O)N(C)Cc1ccccc1OC)c1ccc2c(c1)OCO2 20108033 DFTUJLLZCLBZRA-UHFFFAOYSA-N 420.487 2.239 0 40 HEAB CSc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1CC(N)=O 23348083 SHFMFGQOHPSILL-UHFFFAOYSA-N 403.489 2.476 0 40 HEAB Cc1cccc(OCCn2c(=O)c(N3CCOCC3)nc3cc4c(cc32)OCCO4)c1 24755499 FDOXKEGERINAMS-UHFFFAOYSA-N 423.469 2.392 0 40 HEAB CCCN(C(=O)CSc1nc(CC2CCCC2)n[nH]1)[C@@H]1CCS(=O)(=O)C1 25078971 DVYQBVDEHWMBCB-CQSZACIVSA-N 400.570 2.055 0 40 HEAB CCOC(=O)C1CCN(C(=O)CCC(=O)Nc2nnc(SCC)s2)CC1 27913498 SOKHWTJPLXNYTJ-UHFFFAOYSA-N 400.526 2.171 0 40 HEAB C[C@H]1CCCC[C@H]1NC(=O)Cn1nc2c(cc1=O)CCc1nc(N3CCCC3)ncc1-2 72396428 IHLCLASCAAXJGZ-MAUKXSAKSA-N 422.533 2.094 0 40 HEAB COc1ccc2c(ccn2CCNC(=O)CCCn2nnc3ccccc3c2=O)c1 72405775 WIQLGROCMNJKJS-UHFFFAOYSA-N 405.458 2.351 0 40 HEAB C[C@](O)(CNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2 77184715 WTDPIFYWQCXHQH-SFHVURJKSA-N 410.348 2.397 0 40 HEAB CCO[C@H](CCN(C)C)CNS(=O)(=O)c1ccc(OC)c(Br)c1 79060489 CLUSYRRYHOJAKQ-GFCCVEGCSA-N 409.346 2.093 0 40 HEAB C[C@@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)NCc1ccccn1 80330106 KKTZBOKRNDWWHG-OAHLLOKOSA-N 401.898 2.272 0 40 HEAB COc1ccc(CCNC(=O)[C@@H]2CC(=O)N(c3n[nH]c4ccccc34)C2)cc1OC 95477475 PKRCTWGQLWSDQA-OAHLLOKOSA-N 408.458 2.292 0 40 HEAB CCOCCn1/c(=N/C(=O)c2ccc(F)cc2)sc2cc(S(N)(=O)=O)ccc21 100873594 MSCRRLUIJLMAFO-UZYVYHOESA-N 423.491 2.267 0 40 HEAB Cc1ccccc1-c1noc(CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)n1 225426737 XMZHBMPXLNZJJZ-UHFFFAOYSA-N 400.460 2.225 0 40 HEAB CN(C)C(=O)c1cnn2c([C@H]3CCCN3C(=O)c3ccc4[nH]cnc4c3)ccnc12 257242140 IBGJQCQGXHHPDP-QGZVFWFLSA-N 403.446 2.285 0 40 HEAB COc1ccc2c(c1)O[C@@]1(C[C@H]3CC[C@H]1C[C@@H]3C(=O)NCCN1CCCC1)NC2=O 257366709 XXXMHJLMCJCHDW-YJUYQMCSSA-N 413.518 2.162 0 40 HEAB O=C1NCCC[C@@]12CN(S(=O)(=O)c1ccc(-c3cnco3)s1)CC(F)(F)C2 306135713 OYHMYJQDHMSKMV-OAHLLOKOSA-N 417.459 2.329 0 40 HEAB O=C(c1ccco1)N1C[C@@H](c2cccnc2)[C@@]2(C1)OCCN(Cc1ccncc1)C2=O 306138477 RYLKLMQPUKIBBG-WMZHIEFXSA-N 418.453 2.107 0 40 HEAB Cc1cc(CN2CCC[C@@]3(CN(C(=O)c4cccn4C)CC(F)(F)C3)C2=O)n(C)n1 306145032 ZVNGEODHDSFQCQ-HXUWFJFHSA-N 419.476 2.357 0 40 HEAB CCCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(OC)cc2)cc1 408555373 FUOGFXFAHUXEIL-UHFFFAOYSA-N 406.504 2.469 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2cccnc2)C1 409388209 CNBJJISNZCGZTR-QGZVFWFLSA-N 403.504 2.116 0 40 HEAB O=C(NCC1CCOCC1)[C@H]1CN(C(=O)c2cc3ccccc3[nH]2)Cc2ccnn21 575402860 CTYVAGWZPBMFTB-HXUWFJFHSA-N 407.474 2.104 0 40 HEAB COc1ccc(CCNC(=O)Nc2cc3c(cc2F)N(C)S(=O)(=O)N3C)cc1 575612085 KCBKZZPTIRMQHU-UHFFFAOYSA-N 408.455 2.329 0 40 HEAB C[C@@H]1CCN(C[C@@H]2CC3(CCN(S(=O)(=O)Cc4ccccc4)CC3)CO2)C[C@H]1O 585105135 ZCYKQSSMODTAMS-HLAWJBBLSA-N 422.591 2.090 0 40 HEAB COc1ccc(CC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1OC 4088612 TZCPMGMGBLDRJB-UHFFFAOYSA-N 407.492 2.265 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(C)(=O)=O)cc1F 5099706 LBWTWBLEPKKZLM-UHFFFAOYSA-N 414.480 2.347 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccccc1F 5511572 ZSHGXBDRSQHEBT-UHFFFAOYSA-N 422.478 2.427 0 40 HEAB O=C(CCCNC(=O)c1ccc(Cl)cc1)OCn1nnc2ccccc2c1=O 6084219 NBTQQVDPISPBEQ-UHFFFAOYSA-N 400.822 2.156 0 40 HEAB CC(C)(C)OC(=O)N1CCC(C(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)CC1 6906200 GPHATQXQPIKRCD-DOTOQJQBSA-N 401.507 2.441 0 40 HEAB Cc1nn(Cc2cc(-c3ccccc3)on2)c(C)c1S(=O)(=O)N1CCOCC1 7025401 XWFGDYALCFIQNA-UHFFFAOYSA-N 402.476 2.224 0 40 HEAB O=C(COC(=O)[C@H](Sc1ccccc1)c1ccccc1)N[C@@H]1CCS(=O)(=O)C1 7707051 DXYOJXHNZMUQKS-VQIMIIECSA-N 419.524 2.367 0 40 HEAB COc1cc(NC(=O)CCNS(=O)(=O)c2ccc(C(C)=O)cc2)cc(OC)c1 8428927 ZXTCDKMJECHSKY-UHFFFAOYSA-N 406.460 2.214 0 40 HEAB CSc1nc(N2CCOCC2)c2cnn(CCNC(=O)CCC3CCCC3)c2n1 8947058 OSBPSFNWLKGGSW-UHFFFAOYSA-N 418.567 2.471 0 40 HEAB C[C@H](NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1cccs1 9592369 RECGOYCQJRZDKD-NSHDSACASA-N 402.505 2.493 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)NCCCc1nc2ccccc2[nH]1 11486052 XMXSFWDJQDQWNM-UHFFFAOYSA-N 400.504 2.484 0 40 HEAB CCCOc1ccc(OCC(=O)NCc2ccccc2CS(=O)(=O)NC)cc1 12890556 JNXRFIZUIHFUIS-UHFFFAOYSA-N 406.504 2.220 0 40 HEAB COc1cc(N2C[C@H](C(=O)Nc3nnc(C4CC4)s3)CC2=O)cc(OC)c1OC 12915668 RXRANFGTYOBPQR-LLVKDONJSA-N 418.475 2.433 0 40 HEAB O=C(c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12)N1CCC1 13012131 OPEUHOCDUPEXSK-UHFFFAOYSA-N 401.419 2.314 0 40 HEAB COc1cccc(CN(C)C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c1OC 14022703 NRUMIIFFBOVWRJ-UHFFFAOYSA-N 403.479 2.307 0 40 HEAB CCOc1cn2c(cc1=O)C(=O)N(CCNC(=O)c1ccc(C(C)(C)C)cc1)CC2 16987063 GTKXQDHGMPYVOI-UHFFFAOYSA-N 411.502 2.430 0 40 HEAB CNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CN(C(=O)[C@H]2CCCO2)CCO1 19591806 APMIRSXPHWTGQW-ZJSXRUAMSA-N 408.498 2.419 0 40 HEAB CC(=O)N1CCC[C@H]1C(=O)N1CC(C(=O)Nc2nc3c(C)cc(C)cc3s2)C1 19749008 PYEFIYQBQSCMTR-HNNXBMFYSA-N 400.504 2.321 0 40 HEAB CNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CCN(S(=O)(=O)C1CCCCC1)C2 19752895 VYFUFIRDOFMZAC-SFHVURJKSA-N 421.567 2.222 0 40 HEAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@H]3c1ccncc1 20308477 CFDQHWUDGJSXAJ-FQEVSTJZSA-N 421.453 2.074 0 40 HEAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCN(c2ccccn2)CC1 20477043 XMSWIJLYBOMXOT-UHFFFAOYSA-N 407.474 2.419 0 40 HEAB NC(=O)CN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccc(F)cc2)c2ccccc21 20730487 DKHGZWRKNAYVRJ-NRFANRHFSA-N 405.389 2.121 0 40 HEAB O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)NCc1ccc2c(c1)OCO2 22805115 RHQDHLCAXQSCAR-UHFFFAOYSA-N 424.526 2.459 0 40 HEAB Cc1ccc([C@H](CNC(=O)C(=O)NCc2ccccc2Cl)N2CCOCC2)cc1 23107013 WYOWYIXEZXURGK-FQEVSTJZSA-N 415.921 2.454 0 40 HEAB CCOC(=O)C1=C(CN(CC)C[C@@H]2COc3ccccc3O2)NC(=O)N[C@H]1CC 34870761 BIUHEPAKNXWRLX-CABCVRRESA-N 403.479 2.057 0 40 HEAB O=C(CC[C@H]1N=C(O)N(CCc2c[nH]c3ccc(F)cc23)C1=O)NCc1ccncc1 36594088 OAGSRJRYAODNJF-LJQANCHMSA-N 423.448 2.466 0 40 HEAB O=C(Nc1ccc(-n2cncn2)nc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 48132305 JPMLJPRJBJWKAZ-UHFFFAOYSA-N 418.383 2.430 0 40 HEAB COc1ccc(Oc2cc(CNS(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)ccn2)cc1 48279507 QQWAXNRWILBHIQ-HUUCEWRRSA-N 407.492 2.326 0 40 HEAB COc1cc(C(=O)NC2(c3noc(C)n3)CCCCCC2)ccc1OCC(N)=O 59922290 XQDRYFUFMHUBLM-UHFFFAOYSA-N 402.451 2.230 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1 61935564 UQCYHMBLCNISLO-CMCWBKRRSA-N 417.465 2.435 0 40 HEAB CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCN1CCOCC1 68605699 TUTLDPLOLXQQJH-LJQANCHMSA-N 416.522 2.052 0 40 HEAB COc1nn(C)cc1C(=O)Nc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1 70635576 ZOJCNSWUCLEJHU-UHFFFAOYSA-N 408.414 2.340 0 40 HEAB CC[C@H](Cn1ncc2ccccc2c1=O)NC(=O)Cn1nc(C)c2ccccc2c1=O 72324157 IHKDNHPVSFSKTC-QGZVFWFLSA-N 417.469 2.010 0 40 HEAB CC1CCN(Cc2ccc(CNC(=O)CCC[C@@]3(C)NC(=O)NC3=O)cc2)CC1 89929976 YIMABFFZIMMNCW-JOCHJYFZSA-N 400.523 2.303 0 40 HEAB O=C(CCCn1nnc2ccccc2c1=O)N1CCC(c2nnc3ccccn23)CC1 95474830 DWCUEVKWLIIXSB-UHFFFAOYSA-N 417.473 2.021 0 40 HEAB COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(CC4CC4)CC3)O2)cc1 96036725 ISZRNGWROAIQCB-FQEVSTJZSA-N 410.518 2.308 0 40 HEAB Cn1cnnc1S(=O)(=O)C1CCN(C(=O)CCc2c(F)cccc2Cl)CC1 96104193 YNKFENHROHJZFL-UHFFFAOYSA-N 414.890 2.005 0 40 HEAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(C)(=O)=O)c(OC)c1 216418239 ZCLCZIAGBSNVNP-ZDUSSCGKSA-N 410.467 2.486 0 40 HEAB COc1cc(CNC(=O)c2ccc(N(C)S(C)(=O)=O)c(C)c2)cc(OC)c1OC 222481509 NCMJXEXJBQXGST-UHFFFAOYSA-N 422.503 2.347 0 40 HEAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223516838 GRTHVPWJNYEORQ-QGZVFWFLSA-N 417.531 2.006 0 40 HEAB COc1ccc(OCCNC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 223638689 RSMLXKCJUQHVRT-UHFFFAOYSA-N 412.895 2.310 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)NCc2ccc(CN3CCCC3=O)cc2)c1 223856539 HAYGMWMRDMMLKY-UHFFFAOYSA-N 402.472 2.074 0 40 HEAB Cc1nn(C)c(Cl)c1S(=O)(=O)N1C[C@@H]2CCC[C@@](O)(c3cccnc3)[C@H]2C1 248019606 HLZCBYGVBQGGJK-DHSIGJKJSA-N 410.927 2.085 0 40 HEAB Cc1ccc(=O)n(CC(=O)N2CCO[C@H](c3cccc(-c4cccc(F)c4)n3)C2)n1 257305963 SSGNIRDIFKZVSU-FQEVSTJZSA-N 408.433 2.353 0 40 HEAB COc1c(F)cc(F)cc1CN1CCO[C@@]2(CCCC[C@@H]2NCC(=O)N(C)C)C1 306144560 ZIRRCGMGGFPHTE-RXVVDRJESA-N 411.493 2.165 0 40 HEAB CCC/C=c1\sc2n(c1=O)C(C)=C(C(=O)OCC)[C@H](c1ccc3c(c1)OCO3)N=2 408733334 XOIXXLDOTCNDIG-FAKSIROFSA-N 414.483 2.388 0 40 HEAB Cn1c(=O)nc(O)c2cc(C(=O)NCc3ccc(Oc4ccccc4)nc3)cnc21 503799537 LXNPDACJTLLIIY-UHFFFAOYSA-N 403.398 2.151 0 40 HEAB C[C@H]1CN(C(=O)CCC(=O)N2CC(=O)Nc3ccccc32)c2ccccc2N(C)C1=O 525602013 DYLJRCXTDNPSEU-HNNXBMFYSA-N 420.469 2.398 0 40 HEAB O=C(NC[C@@H]1CCC2(CCN(c3ncccn3)CC2)CO1)c1nnsc1C1CC1 585101313 XKFQETULDHYJBN-HNNXBMFYSA-N 414.535 2.401 0 40 HEAB CS(=O)(=O)c1ccc(CNC(=O)[C@@H]2[C@H]3Cc4c(Br)cccc4[C@@H]32)cn1 1177726676 ALXCBDYESUEKTA-RRQGHBQHSA-N 421.316 2.450 0 40 HEAB O=S(=O)(N1CCCCCC1)N1CCN(c2cc(O)nnc2-c2ccccc2)CC1 1888897153 SCJKBWOLARTEBI-UHFFFAOYSA-N 417.535 2.092 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 752600 HVCIUGOMFDTWDD-UHFFFAOYSA-N 421.434 2.387 0 40 HEAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 797053 STTDLMIWHCROCT-UHFFFAOYSA-N 418.515 2.421 0 40 HEAB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N2CCCCC2)cc1 1057881 RLKDUHHGKFXPRK-LJQANCHMSA-N 401.463 2.269 0 40 HEAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 3622968 ZVWPODCMCXERPS-SFHVURJKSA-N 423.347 2.449 0 40 HEAB CCCCCn1c(N2CCN(Cc3ccc(C)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 4316431 ZBLXKWUKTTYYST-UHFFFAOYSA-N 424.549 2.244 0 40 HEAB COc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)cc1 5535413 HHGMIPACEZZEBW-HNNXBMFYSA-N 413.426 2.491 0 40 HEAB CCC[C@H]1N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2C(C)=C1C(=O)OCC 6274312 JPERTNYILQCXNU-DFSFMLJYSA-N 415.471 2.243 0 40 HEAB CCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(OC)cc2)c(C)c1 7604537 GXGILGKRZBHQLB-UHFFFAOYSA-N 406.504 2.387 0 40 HEAB Cn1cc(C(=O)Nc2ccc3c(c2)OCO3)c2[nH]c(=O)n(Cc3ccccc3)c(=O)c21 9821417 FKUPGGOXYBOISK-UHFFFAOYSA-N 418.409 2.058 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)NCCNc1ccc(Nc2ccccn2)nn1 11697443 RFKWOEPXZUYVJQ-UHFFFAOYSA-N 414.491 2.323 0 40 HEAB COc1cc([C@H]2NC(=O)NC3=C2C(=O)N(CCc2ccccc2)C3)cc(OC)c1OC 12346623 KHNDMDDGTCHKRY-HXUWFJFHSA-N 423.469 2.405 0 40 HEAB O=C(NCCCN1CCCC1=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 12891668 HIHXKPMGNHQPQF-UHFFFAOYSA-N 419.478 2.369 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c1C 14016309 CBVIXVFZHWQBKU-NSHDSACASA-N 402.403 2.181 0 40 HEAB COc1ccc([C@@H](CNC(=O)Cn2nc(-c3ccccc3)oc2=O)N2CCCC2)cc1 14114834 LGAMFLZELIKOLJ-HXUWFJFHSA-N 422.485 2.465 0 40 HEAB CCN(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccccc1 16678354 RFFPZLDISABERZ-UHFFFAOYSA-N 405.495 2.185 0 40 HEAB NC(=O)C1CCN(C(=O)CCc2csc(NC(=O)Nc3ccccc3)n2)CC1 16848947 BHOAEBMEUINVGD-UHFFFAOYSA-N 401.492 2.444 0 40 HEAB Cc1cnccc1C(=O)N1CCc2nc([C@@H]3CCCN3C(=O)C3CCC3)[nH]c(=O)c2C1 19239445 FYVCRQWNQWCTIQ-IBGZPJMESA-N 421.501 2.135 0 40 HEAB CCCC(=O)N1CCN(S(=O)(=O)c2cnc(-c3ccccn3)nc2C(C)C)CC1 19501455 CAAGTHKTCZXUJK-UHFFFAOYSA-N 417.535 2.295 0 40 HEAB CN(C)c1ncc(CN2CCO[C@@H](c3ccc(-c4cccc(C(N)=O)c4)cn3)C2)cn1 19692496 UUUULJIUEZVFIR-OAQYLSRUSA-N 418.501 2.277 0 40 HEAB COc1cccc(CN2C(=O)CCc3c(C)nc(CN(C)C(=O)[C@H]4CCCO4)nc32)c1 19698671 ASHNUNSPLZKTKZ-LJQANCHMSA-N 424.501 2.410 0 40 HEAB CCNC(=S)N(CCN1CCOCC1)Cc1cc2cc(CC)ccc2[nH]c1=O 19822931 YOZAXWNKPICTRW-UHFFFAOYSA-N 402.564 2.119 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)NC[C@@H](c2cccs2)N(C)C)cc1C 21763080 MVBDNLAQBSUFEO-KRWDZBQOSA-N 409.577 2.452 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCN(Cc3cccs3)CC2)c1 21929564 JOWWRCAYSVLRMB-UHFFFAOYSA-N 421.588 2.378 0 40 HEAB COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1oc2ccc(Br)cc2c1C 25024484 CEDQPVSPPMSEJP-LBPRGKRZSA-N 409.236 2.007 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1 28493179 VPGKYILGCXSCFV-UHFFFAOYSA-N 423.535 2.166 0 40 HEAB CCS(=O)(=O)Nc1cccc(C(=O)NCCNC(=O)c2ccc(Cl)cc2)c1 29653692 SMUIFPVJGHJVFF-UHFFFAOYSA-N 409.895 2.261 0 40 HEAB COc1ccc(CN2CCCN(C(=O)[C@@H]3CCCN(c4ncccn4)C3)CC2)cc1 32795854 NHUZJSYMSCPVRM-HXUWFJFHSA-N 409.534 2.436 0 40 HEAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)[C@H]1COc2ccccc2C1 32845701 HJPJYKRGWPIUCW-LJQANCHMSA-N 402.516 2.382 0 40 HEAB COc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccn3)C2)cc1OC 40149802 GPEYUHJTFDDRMN-OAHLLOKOSA-N 419.503 2.447 0 40 HEAB Cc1nnsc1C(=O)N1CCC(CNS(=O)(=O)/C=C/c2ccccc2)CC1 43958081 IGEWSECUCPYRRW-FMIVXFBMSA-N 406.533 2.289 0 40 HEAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)Nc2ccccc2Cn2cncn2)no1 48302835 UNYCJGCAINQAHQ-CYBMUJFWSA-N 400.464 2.322 0 40 HEAB O=C(c1ccco1)N1CCN(c2nc(Nc3ccc(F)cc3)c3n[nH]nc3n2)CC1 62022662 MENQJUDYGLPABW-UHFFFAOYSA-N 408.397 2.186 0 40 HEAB O=C(C[C@H](CN1CCN(Cc2ccccn2)CC1)C(=O)O)Nc1c(F)cccc1F 71287093 YAWVYPYOEWICKU-OAHLLOKOSA-N 418.444 2.207 0 40 HEAB O=C(Nc1nc2ccc(Br)cn2n1)C1CCN(c2ncccn2)CC1 72310549 JTSSRDRZWUOQKA-UHFFFAOYSA-N 402.256 2.137 0 40 HEAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CC(OCCCc3ccccc3)C1)C2=O 72312719 KKZJBOJTMSUGNJ-HXOBKFHXSA-N 413.518 2.347 0 40 HEAB C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccnc4ccccc24)C3)C[C@@H](C)O1 72335593 HBJHIZSBWNMCFB-HZPDHXFCSA-N 405.502 2.490 0 40 HEAB Cc1nc2c(c(Nc3ncc(C)s3)n1)CN(S(=O)(=O)N1CCCCC1)CC2 72380780 LFWGBKUAEQEPRW-UHFFFAOYSA-N 408.553 2.382 0 40 HEAB CCOC(=O)Nc1nc2c(s1)CN(S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2 77196355 ZTZKLGKPGKDBBV-UHFFFAOYSA-N 424.504 2.417 0 40 HEAB Cc1oc(C(=O)N[C@H](C)c2cnn(-c3ccc(F)cc3)c2C)cc1S(N)(=O)=O 79074663 YIKOOWKRVOWUDY-SNVBAGLBSA-N 406.439 2.360 0 40 HEAB COC[C@H](O)CNC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 83897926 OAYPSERJYLVPKD-CYBMUJFWSA-N 416.858 2.017 0 40 HEAB C[C@@H](CSCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ncccn2)CC1 95430984 PEBWMINMSIFQHK-KRWDZBQOSA-N 414.531 2.238 0 40 HEAB COCCn1ccc2ccc(C(=O)Nc3cc(C)nn3[C@@H]3CCS(=O)(=O)C3)cc21 95477723 JTPWXHYEDRCPNA-QGZVFWFLSA-N 416.503 2.405 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(C(=O)NCCCCCC(=O)O)ccc1OC 95955693 SBPDOLYSBQBEAY-UHFFFAOYSA-N 400.497 2.101 0 40 HEAB CC(C)CN1C[C@H]2CCN(C(=O)NCCc3ccc(F)cc3)CC[C@H]2S1(=O)=O 96145597 SHVPTEIWNLKQQR-IEBWSBKVSA-N 411.543 2.460 0 40 HEAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCC5CC5)CC4)c3CO2)cc1 97943760 XLVSWLSCUHIZMO-HXUWFJFHSA-N 423.517 2.236 0 40 HEAB C[C@@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)N1CCc2ccccc2C1 102127895 VYECGKXBARTCFW-MNEFBYGVSA-N 412.486 2.068 0 40 HEAB CCOc1ccc(CCCNC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1 219669900 UEKQLUNTRXWYFM-UHFFFAOYSA-N 416.499 2.369 0 40 HEAB COc1ccccc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)S(C)(=O)=O 222675866 QXXJNSMEBWLIHZ-AWEZNQCLSA-N 420.487 2.110 0 40 HEAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCCO)cc1 222995687 MZCBOAOTBDAKRV-OAHLLOKOSA-N 404.894 2.417 0 40 HEAB COc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1N1C(=O)CCC1=O 225127878 CRYFXXZEJNEPRX-UHFFFAOYSA-N 406.435 2.009 0 40 HEAB COc1ccc(NC(=O)C2(NS(C)(=O)=O)CCCCC2)cc1C(=O)N1CCCC1 225958483 MPZKNDIEPGCKPJ-UHFFFAOYSA-N 423.535 2.122 0 40 HEAB CC(=O)NC1CCN(C[C@@]2(O)CCCN(C(=O)c3ccc(C)c(F)c3)CC2)CC1 257200415 ADFPWFWQDDGQHW-JOCHJYFZSA-N 405.514 2.092 0 40 HEAB CCCN1CCN(C(=O)CCC(N)=O)C[C@H](Cc2ccccc2-c2cccnc2)C1=O 257273952 NIXJHFTYCOLFTM-FQEVSTJZSA-N 422.529 2.254 0 40 HEAB COc1cc(N2CCO[C@]3(CCCN(C(=O)NCc4ccccc4)CC3)C2)ncn1 306124086 BFVIRFILCJKBQM-QFIPXVFZSA-N 411.506 2.456 0 40 HEAB CCOc1cccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)c1O 409233573 LCSUXYOIYKQVHK-RVDMUPIBSA-N 411.414 2.331 0 40 HEAB CCOC(=O)c1cc2n(n1)C[C@H](C)N(C(=O)[C@H]1CCN(c3cc(C)cc(C)c3)C1=O)C2 1155807803 XTOYBFFQNFLOOQ-LPHOPBHVSA-N 424.501 2.460 0 40 HEAB Cc1nccc(N2CCC3(CC2)OC(=O)N2CCN(C(=O)c4ccc(C)o4)C[C@@H]23)n1 1549162617 SLINNIOOQJTOQG-QGZVFWFLSA-N 411.462 2.002 0 40 HEAB C[C@@H](SCc1nc(O)c2ccccc2n1)C(=O)N1CCC[C@@H](c2nnc(N)o2)C1 1642472605 FIIQOBCAIOYWRE-VXGBXAGGSA-N 414.491 2.329 0 40 HEAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)CN1CCO 2098266 IYZOBDABGSEJFT-RXVVDRJESA-N 409.873 2.499 0 40 HEAB biogenic COc1ccc(S(=O)(=O)N(CC(=O)NC2CC2)c2ccc(F)cc2)cc1OC 2360983 JCSCRPXZMQOXOO-UHFFFAOYSA-N 408.451 2.317 0 40 HEAB CCOC(=O)N1CCC(NC(=O)COCC(=O)Nc2ccc(C)c(Cl)c2)CC1 4681197 KJBMCSYXAYZVIW-UHFFFAOYSA-N 411.886 2.341 0 40 HEAB O=c1ccc(-c2cncnc2)c2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1 5440857 GPQNVDPLDYTZQT-JKSUJKDBSA-N 408.483 2.113 0 40 HEAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccccc1F 5684490 LFEDPZGQGFYDIP-UHFFFAOYSA-N 408.451 2.173 0 40 HEAB COC(=O)c1ccccc1NC(=O)C1=CC(c2cccs2)=NS(=O)(=O)N1C 6800382 XITXKGHDYXDVBX-UHFFFAOYSA-N 405.457 2.037 0 40 HEAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2ccc(C)cc2)C1=O 8480751 BMUORZKZPIIAFH-QHCPKHFHSA-N 422.485 2.249 0 40 HEAB O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)NCCOc2ccccc2F)cc1 9637254 STPRYWJVMLZSEJ-UHFFFAOYSA-N 420.384 2.475 0 40 HEAB C[C@@H](Sc1nc(-c2cccs2)n[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9963503 XBNURYIBMUKISL-SECBINFHSA-N 409.518 2.300 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc(C)c1C 10920068 FNAQXRYRHXIKGI-UHFFFAOYSA-N 401.488 2.356 0 40 HEAB O=C(CN1CC2(CCOCC2)Oc2ccc(Cl)cc2C1=O)NCc1ccccn1 12087123 MWICUQDAYMDAGL-UHFFFAOYSA-N 415.877 2.435 0 40 HEAB CCn1c(=O)n(CC(=O)c2ccc(C)cc2C)c2c(C(N)=O)nc(-c3ccco3)nc21 12276820 AUVCHMDUOWDDBX-UHFFFAOYSA-N 419.441 2.472 0 40 HEAB Cc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1S(N)(=O)=O 12548615 MJSPNYJWIRNNRR-UHFFFAOYSA-N 405.295 2.206 0 40 HEAB O=C(Nc1ccc(SC(F)F)cc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12908180 LDVCHIUGTHRMQE-LLVKDONJSA-N 417.459 2.105 0 40 HEAB O=C(CN1C(=O)CCC1=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 12985065 ZQGYNFVTKXTKMH-UHFFFAOYSA-N 402.454 2.364 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(F)ccc2OC)cc1 13581022 ZJXKRIJSZMYNAA-UHFFFAOYSA-N 424.450 2.270 0 40 HEAB CCCCn1c(N)c(N(CC(C)C)C(=O)C2=Cc3ccccc3OC2)c(=O)[nH]c1=O 14250416 XNXVZNYFGONQDM-UHFFFAOYSA-N 412.490 2.384 0 40 HEAB Cc1nn(C(=O)c2cc3c(s2)CCCC3)c(C)c1S(=O)(=O)N1CCOCC1 16976077 RXFARMFEOKCDSN-UHFFFAOYSA-N 409.533 2.150 0 40 HEAB COc1ccc(N[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N(C)C 18942434 ZKGKVVWVRLKUGM-GFCCVEGCSA-N 421.475 2.113 0 40 HEAB CC(=O)Nc1ncc(S(=O)(=O)NCC2(c3cccc(C)c3)CCOCC2)s1 19234566 DDIFMBCMLMDLBW-UHFFFAOYSA-N 409.533 2.437 0 40 HEAB COc1ccc(CC(=O)N2CCC[C@H]2c2nc3c(c(=O)[nH]2)CN(C(C)C)CC3)cc1 19448263 VTJCLEDPELEUOK-FQEVSTJZSA-N 410.518 2.451 0 40 HEAB CNC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CN(C(=O)c2ccncc2)CCO1 19591886 IBELVXMYVZZZLV-XMMPIXPASA-N 416.481 2.344 0 40 HEAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)N(C)CCC4)C2=O)cc1 19715311 HUGWWLHGNOGDCC-QHCPKHFHSA-N 422.485 2.483 0 40 HEAB CN1CCN(C(=O)CN2C(=O)c3ccccc3[C@H]2c2cn(C)c3ccccc23)CC1 19920749 UBMPIPDYEUVCBI-QHCPKHFHSA-N 402.498 2.498 0 40 HEAB Cn1cnnc1-c1ccc(NS(=O)(=O)c2cc3oc(=O)n(C)c3cc2Cl)cc1 20428571 ICBIYLDUBDLUEV-UHFFFAOYSA-N 419.850 2.381 0 40 HEAB COc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCC(O)CC2)cc1OC 23157086 NCTQIXGQTVJHEG-INIZCTEOSA-N 404.492 2.368 0 40 HEAB Cc1cc(NC(=O)CSc2nnc(C3CC3)n2CC(N)=O)ccc1Br 23350428 VUJIJMHGVNIUTG-UHFFFAOYSA-N 424.324 2.443 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)NCc1cc(OC)c(OC)cc1OC 23401660 AOWHGXSNFDAXDU-UHFFFAOYSA-N 401.462 2.039 0 40 HEAB C[C@@H](c1nc(Cc2ccccc2)no1)N1CCN(CC(=O)NCC(F)(F)F)CC1 26628636 KRJDLPJLVUTFMZ-AWEZNQCLSA-N 411.428 2.018 0 40 HEAB COC(=O)[C@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(OC)cc1 32124232 WLRZVXYQBBVFJD-FUHWJXTLSA-N 418.519 2.370 0 40 HEAB biogenic CCN(C(=O)[C@@H](C)Sc1nnc([C@H]2CCS(=O)(=O)C2)n1C)C1CCCCC1 36395457 RENNMMAYVVLMIG-KGLIPLIRSA-N 414.597 2.379 0 40 HEAB Cc1ccccc1N(CC(=O)NC[C@H](c1cccc(F)c1)N(C)C)S(C)(=O)=O 40162014 DPPYMHASGSIFAW-LJQANCHMSA-N 407.511 2.319 0 40 HEAB COc1ccc(N(CC(=O)N(C)Cc2ccc(C)cc2)S(C)(=O)=O)cc1OC 44886469 FIGLPJVXOAOIHN-UHFFFAOYSA-N 406.504 2.437 0 40 HEAB CCCCNC(=O)Cn1nc2c(-c3nc(-c4cccc(C)c4)no3)cccn2c1=O 57494724 WVUQQCWJGQPGTB-UHFFFAOYSA-N 406.446 2.438 0 40 HEAB Cc1nccn1-c1ccc(N2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)CC2)nn1 70998311 SGWPOXGAUSBWRK-XVNBXDOJSA-N 418.457 2.061 0 40 HEAB Cn1cc(NC(=O)c2ccc(NC(=O)N3CCN(c4ccccn4)CC3)cc2)cn1 72405727 VOEWAYGTWWNADE-UHFFFAOYSA-N 405.462 2.422 0 40 HEAB O=C(COc1ccccc1)NCC(=O)N1CCC[C@@H]1c1nc(-c2ccccc2)n[nH]1 89851298 CLJAIHWMUUQIMM-GOSISDBHSA-N 405.458 2.330 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2ccc3ccccc3c2)cc1 89878712 QQSPPAJWRVIXNQ-UHFFFAOYSA-N 412.467 2.003 0 40 HEAB O=S(=O)(NC[C@H]1CCN(c2ccc(F)cc2)C1)c1ccccc1Cn1cncn1 95465345 QKYFHKPFBVWMME-MRXNPFEDSA-N 415.494 2.270 0 40 HEAB COc1ccc(CCC(=O)Nc2cc(S(N)(=O)=O)sc2C)c(OC)c1OC 95945614 IWRQNJJLNVYTKI-UHFFFAOYSA-N 414.505 2.301 0 40 HEAB C[C@@H](Oc1ccc(Cl)cc1Br)C(=O)N(C)CC(=O)N1CCOCC1 97137718 UTIOVIKKCFIBRR-LLVKDONJSA-N 419.703 2.187 0 40 HEAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 225504186 OUTKSHHKMCMZBR-MRXNPFEDSA-N 418.515 2.348 0 40 HEAB CCCNC(=O)c1ccccc1NC(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O 225727962 HZTSQRZZIPIOSO-GOSISDBHSA-N 403.504 2.398 0 40 HEAB O=C1CN(Cc2ccccc2F)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 230102514 SOONKYXJWZSBBD-QZTJIDSGSA-N 408.882 2.494 0 40 HEAB Cc1ccc(C(=O)N2CCC[C@@H](CC(=O)NCc3nonc3C)C2)cc1-n1cccn1 257284718 PDYIHVPHFNPZMI-KRWDZBQOSA-N 422.489 2.431 0 40 HEAB O=C(NCCO)[C@H]1OCC(=O)N(Cc2cccc(F)c2)[C@@H]1c1ccc(Cl)cc1 257321421 WBPWSXAFBGUQAF-MOPGFXCFSA-N 406.841 2.056 0 40 HEAB CC(C)N1CCN(CC2CC2)C[C@H]1c1nnc2ccc(C(=O)NCC(F)(F)F)cn12 306124470 BQRFRKXZVDAMJE-INIZCTEOSA-N 424.471 2.499 0 40 HEAB Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(C)ccc3C)CC2=O)c1 408658185 QFHOFNNJUAOUTO-GOSISDBHSA-N 423.469 2.287 0 40 HEAB CCOc1c(I)cc(/C=C2\NC(=O)N(C)C2=O)cc1OC 409194648 QLRPOKWYOAQDNK-POHAHGRESA-N 402.188 2.221 0 40 HEAB O=C(c1ccc(Cl)cc1)N1CC[C@](O)(CNCCc2ccc(F)cc2)[C@@H](O)C1 585285566 QQTUGNPFXXTZEB-FPOVZHCZSA-N 406.885 2.249 0 40 HEAB Cc1cnc(OC[C@]23CCC[C@H]2CN(S(=O)(=O)c2cn(C(C)C)cn2)C3)nc1 1888876316 VUKQXLXBUJZTHX-QFBILLFUSA-N 405.524 2.432 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)CCC4=O)cc3)CC2=O)cc1 1461416 XBADFKGCXDNSDK-AWEZNQCLSA-N 408.410 2.307 0 40 HEAB CCn1cc(C(=O)NCc2ccncc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 2267516 ZJYPEQGICCDFOA-UHFFFAOYSA-N 423.492 2.237 0 40 HEAB C[C@H](OC(=O)c1ccc(F)cc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3521302 FYACNORUGSEEFO-VIFPVBQESA-N 400.815 2.311 0 40 HEAB CC[C@H](C)N(C(=O)CSc1nc2ccc(OC)cc2[nH]1)[C@@H]1CCS(=O)(=O)C1 4273846 VRMIWIQZSKOJOT-QWHCGFSZSA-N 411.549 2.478 0 40 HEAB COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1 5935161 XKSHECSDESDDOI-UHFFFAOYSA-N 412.490 2.041 0 40 HEAB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(I)o2)C1=O 6954660 NQYAJSYSGJGDET-YVMONPNESA-N 407.185 2.484 0 40 HEAB C[C@@H](OC(=O)[C@H]1COc2ccccc2O1)C(=O)c1ccc(NS(C)(=O)=O)cc1 7026249 VSOJAUYQHOVJSY-SJKOYZFVSA-N 405.428 2.013 0 40 HEAB COCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1cccc(F)c1 7453739 ADPFHCNNXUTSIU-QFIPXVFZSA-N 412.417 2.494 0 40 HEAB O=C(Nc1ccccc1)C1CCN(CC(=O)N2CCN(c3ccccn3)CC2)CC1 8004430 OLMGKUJVBBWJSK-UHFFFAOYSA-N 407.518 2.081 0 40 HEAB COC(=O)CN1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)N(C)C1=S 8091444 YDIONRCPFJJQCK-ZROIWOOFSA-N 400.412 2.218 0 40 HEAB CS(=O)(=O)c1ccc(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc1 8266705 LDECWSVQULFEIE-OAQYLSRUSA-N 412.467 2.056 0 40 HEAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O 9126108 YYWPVDFIHGJITO-HXUWFJFHSA-N 417.368 2.142 0 40 HEAB CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1 10844394 SNKUKXSWPAWRJF-UHFFFAOYSA-N 411.524 2.066 0 40 HEAB C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)Cn1c(C(F)(F)F)ccc(C(N)=O)c1=O 10911771 MCPNQLAROATNBO-QMMMGPOBSA-N 413.318 2.155 0 40 HEAB CCn1c(=O)n(CCC(=O)OCC(=O)N2CCc3sccc3C2)c2ccccc21 11515784 NABQAEYJNWASRH-UHFFFAOYSA-N 413.499 2.403 0 40 HEAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1c(C)cccc1C 11858371 KUGPAXJWZRNDQC-UHFFFAOYSA-N 424.500 2.179 0 40 HEAB Cn1/c(=N\C(=O)CS(=O)(=O)Cc2ccccc2)sc2cc3c(cc21)OCO3 12311022 FAZHKPYVICYFSN-VHEBQXMUSA-N 404.469 2.011 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCn1c(=O)n(C)c2ccccc21 12483056 NBOMMMSASRPAGY-UHFFFAOYSA-N 413.430 2.173 0 40 HEAB CCc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 12918446 RARGDZQACOAABJ-ZDUSSCGKSA-N 423.491 2.416 0 40 HEAB O=C(NCCc1ccc(O)cc1)[C@H]1CCCN(c2nc(Cl)nc3[nH]cnc23)C1 13552420 AKDISCOYIUVFNG-ZDUSSCGKSA-N 400.870 2.287 0 40 HEAB COc1ccc(NC(=O)c2cc(OC)c(OC)cc2N(C)S(C)(=O)=O)c(OC)c1 13582635 HSYCHPQTVZPQNR-UHFFFAOYSA-N 424.475 2.369 0 40 HEAB CN(C)S(=O)(=O)c1cccc(NC(=O)C[C@](O)(c2ccco2)C(F)(F)F)c1 14113809 LDIIDVLATNXHTB-HNNXBMFYSA-N 406.382 2.309 0 40 HEAB CCOC(=O)c1cnn(C)c1NC(=O)[C@@H](CC(C)C)N1C(=O)c2ccccc2C1=O 14244724 BNBXBJBLSSINNK-MRXNPFEDSA-N 412.446 2.246 0 40 HEAB COc1ccc(/C=C/C(=O)NC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 16041695 PXKQLHCMZSGNRK-NGXUEJOTSA-N 409.511 2.391 0 40 HEAB biogenic O=C([C@H]1CCCO1)N1CC[C@H](c2nc(O)c3c(n2)CN(C2CCCCC2)CC3)C1 19014899 ZEAJTFDOYZDYTO-HNAYVOBHSA-N 400.523 2.368 0 40 HEAB COc1ccc(N(CC(=O)NCCSc2ccccc2)S(C)(=O)=O)cc1OC 20237185 UDCIENQFZNYPPE-UHFFFAOYSA-N 424.544 2.378 0 40 HEAB CN1CCN([C@H](CNC(=O)c2ccc(CS(C)(=O)=O)cc2)c2cccs2)CC1 22804860 ADQBUOMFKUISNK-GOSISDBHSA-N 421.588 2.011 0 40 HEAB C[C@H](C(=O)NCc1ccc(F)cc1)N1CCN(CC(=O)Nc2cccc(F)c2)CC1 22913096 SNYMRJUDYVVLLP-MRXNPFEDSA-N 416.472 2.226 0 40 HEAB CN1CCN(C(=O)CN(C)C(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CC1 24529379 XEVQTAGHGZWVJB-UHFFFAOYSA-N 423.542 2.447 0 40 HEAB C[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc2c(c1)OC(F)(F)O2 24986885 IPIABNHFYMNKSP-SECBINFHSA-N 402.350 2.453 0 40 HEAB C[C@@H](OC(=O)CSc1cnc2ccccc2n1)C(=O)Nc1sccc1C(N)=O 26587555 CNWCGQXVAKKLTM-SNVBAGLBSA-N 416.484 2.453 0 40 HEAB CC(C)C[C@H](NC(=O)c1cc(Cl)ccn1)C(=O)N1CCN(c2ncccn2)CC1 30057621 MZVXORVBGJBZCH-KRWDZBQOSA-N 416.913 2.018 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(=O)n(Cc2noc(-c3ccc(F)cc3)n2)c1 31646335 TZVNRDJHZICSFF-UHFFFAOYSA-N 406.439 2.116 0 40 HEAB O=C(Nc1cccc(C(=O)NCc2ccc(F)cc2)c1)N[C@@H]1CCS(=O)(=O)C1 32090443 GOHNBHTZCGRBPM-QGZVFWFLSA-N 405.451 2.064 0 40 HEAB Cn1c(C(=O)NCCNC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc2ccccc21 32095565 MWIRBYVWCYLTSS-KRWDZBQOSA-N 404.470 2.077 0 40 HEAB CN1C(=O)c2ccc(C(=O)N3CCC[C@@H](c4nnc5n4CCCCC5)C3)cc2C1=O 32760610 RLGVUUXIQOUIQJ-OAHLLOKOSA-N 407.474 2.250 0 40 HEAB C[C@H]1NC(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)=NN(c2ccccc2)C1=O 32820744 XUTJGJWMBFKGML-QGZVFWFLSA-N 416.485 2.228 0 40 HEAB O=C(CCn1nnc2ccccc2c1=O)Oc1ccc(I)cc1 32836576 OHBGKZJBENJZSH-UHFFFAOYSA-N 421.194 2.392 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 34857674 AQBVPUYZXMOUCG-SFHVURJKSA-N 413.543 2.112 0 40 HEAB CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]21C 36372385 LRJOMUJRLNCICJ-YUSFRPNYSA-N 402.487 2.128 0 40 HEAB biogenic O=C(Cn1nc(N2CCN(c3cccc(Cl)c3)CC2)ccc1=O)NC1CCCC1 44918509 JUIQDGZTHGANIC-UHFFFAOYSA-N 415.925 2.282 0 40 HEAB Cc1cc(C)n(-c2ccc(CNC(=O)CCn3nc(-c4cccs4)oc3=O)cn2)n1 48261507 BKCNBCSYHDWZHX-UHFFFAOYSA-N 424.486 2.469 0 40 HEAB COc1ccc(-c2nc(C)c(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)s2)cc1OC 51530221 LZXYYQGLAUNGRS-SFHVURJKSA-N 410.517 2.443 0 40 HEAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1-n1cnnn1 55601839 WTZUWBDYCGAFHX-UHFFFAOYSA-N 410.253 2.234 0 40 HEAB Cn1cnc(S(=O)(=O)N2CC[C@H](c3cc(CCOc4ccccc4F)[nH]n3)C2)c1 72371763 QIOITKLSWXVFNF-AWEZNQCLSA-N 419.482 2.082 0 40 HEAB CNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CN(C(=O)Cc1csc(C)n1)CC2 72372390 DUSRBLNMEPVSST-KRWDZBQOSA-N 414.535 2.094 0 40 HEAB O=C(Nc1csc(-c2ccccn2)n1)N1CCC[C@H](C(=O)N2CCOCC2)C1 95466981 RZXKOPQKCHVIAF-AWEZNQCLSA-N 401.492 2.308 0 40 HEAB Cc1ccc(-c2nn3c(nc2=O)-c2ccccc2N2C(=O)CC[C@@]23C(=O)O)cc1C 95469538 AWMITMGFHRFZEU-JOCHJYFZSA-N 402.410 2.467 0 40 HEAB CO[C@@H](CNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)c1ccccc1C 96105113 FGTZGVAIWNEHLZ-IBGZPJMESA-N 400.500 2.496 0 40 HEAB COc1ccc(CN2CCC3(CC2)O[C@H](C(=O)NCC2CC2)Cn2ccnc23)cc1 96243594 LRNQMRCGBPBDLS-FQEVSTJZSA-N 410.518 2.308 0 40 HEAB CCc1ccc(S(=O)(=O)N2CCc3c(CNc4ncccn4)nn(C)c3C2)cc1 96255921 OYSSHHILGFEJHL-UHFFFAOYSA-N 412.519 2.132 0 40 HEAB O=C(NCc1ccccc1)[C@H]1C(=O)N(Cc2ccccc2)C(=O)[C@H]1C1(O)CCCC1 100710406 AZLBELZNTLQDJJ-PMACEKPBSA-N 406.482 2.409 0 40 HEAB COc1cccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccccc4)no3)C2=O)c1 101277513 KNFLEZATTADFON-SJORKVTESA-N 404.386 2.239 0 40 HEAB CCN1C(=O)[C@@]2(Nc3ccccc3C(=O)N2CCCN2CCOCC2)c2ccccc21 101652470 XWSWZLZCDAZKGX-XMMPIXPASA-N 420.513 2.496 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)N(C)Cc2nc(-c3cccc(OC)c3)no2)c1 223908612 MRIXGRWXVCYXDO-UHFFFAOYSA-N 417.443 2.353 0 40 HEAB O=C(NC[C@H](c1ccsc1)N1CCC1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2 225595794 RJPJLYZZILDALN-GOSISDBHSA-N 424.526 2.085 0 40 HEAB CNC(=O)c1sc2nc([C@H]3CCCN3C(=O)C3CCN(C)CC3)ccc2c1N 257278220 OBIHJAJFZYCYLS-OAHLLOKOSA-N 401.536 2.243 0 40 HEAB Cc1ccc(N2CCO[C@@]3(C2)C(=O)N(CC2CCOCC2)C[C@@H]3c2ccccc2)nn1 306133641 MRWVHRHPQRWJDE-ZJSXRUAMSA-N 422.529 2.413 0 40 HEAB C[C@H](NC(=O)c1cccc(C(=O)N[C@@H](C)C2=CCN(C)CC2)c1)C1=CCN(C)CC1 512142169 HPTOQRYVSFLGJA-ROUUACIJSA-N 410.562 2.447 0 40 HEAB C[C@@](CO)(NC(=O)Nc1cc(N2CCCS2(=O)=O)ccc1F)c1cccc(O)c1 567424826 QNAYOTPOJBUEKW-IBGZPJMESA-N 423.466 2.100 0 40 HEAB COc1ccc(CCS(=O)(=O)NC[C@@](O)(c2ccccc2)C2CCOCC2)cc1 575613255 QOEMVEMDBBNVLE-JOCHJYFZSA-N 419.543 2.472 0 40 HEAB C[C@@H](NC(=O)N1CCO[C@H](c2cccc(F)c2)C1)c1ccc(S(N)(=O)=O)cc1 589657402 RYIXKZYPROICNU-ACJLOTCBSA-N 407.467 2.317 0 40 HEAB Cc1ccc(NC(=O)C[C@H]2SC(Nc3ccc(S(N)(=O)=O)cc3)=NC2=O)cc1 1797016 KIHXTQOAHIIJJO-OAHLLOKOSA-N 418.500 2.081 0 40 HEAB CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(C)o2)sc(C(N)=O)c1C 2640719 WVUNSQPCQAHXEP-BQYQJAHWSA-N 420.443 2.429 0 40 HEAB COCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC(=O)c3ccc(F)cc3)c(=O)n1C2 4236186 MWGZUWAQJBREJC-GOEBONIOSA-N 413.449 2.222 0 40 HEAB biogenic,in-vitro COc1ccc(C2=NN3C(=NC(C)=C(C(N)=O)[C@H]3c3ccc(OC)c(OC)c3)N2)cc1 4279774 KOCDMLSSQYIGEP-LJQANCHMSA-N 421.457 2.149 0 40 HEAB COC(=O)C1=NN(c2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12 4281918 QAVKCTBJJVXIIA-NVXWUHKLSA-N 413.817 2.256 0 40 HEAB CCn1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nc2ccccc21 4289520 YPBBHVDQIGDPKD-UHFFFAOYSA-N 401.492 2.434 0 40 HEAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NC1CCCCCC1 4836351 DQVJLBRPVUXKTN-UHFFFAOYSA-N 408.520 2.467 0 40 HEAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NC2CCCCCC2)c1 5199318 KKWMWTOKBVKDBC-UHFFFAOYSA-N 409.552 2.226 0 40 HEAB O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)Nc1ccc2c(c1)OCCO2 5679185 IQHJUCCYUQHRAF-FQEVSTJZSA-N 413.455 2.241 0 40 HEAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1C[C@@H](C)O[C@H](C)C1 5786042 RIOMYFYSQXVYPC-LBTNJELSSA-N 410.898 2.273 0 40 HEAB CC(C)OCCCNC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1 6344889 WDGMKVRIRMDQMJ-UHFFFAOYSA-N 420.531 2.475 0 40 HEAB O=C(CSc1nnc2n1CCCCC2)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 7081561 XTNAUTKNXSQCFW-OAHLLOKOSA-N 412.581 2.055 0 40 HEAB C[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 7538400 FMQYAJGAZCNKLA-BBRMVZONSA-N 420.560 2.271 0 40 HEAB O=C(NCCCCOc1ccc(Cl)cc1)C1=CN2CCS(=O)(=O)N=C2C=C1 8939105 NPRQVGOOMZGULD-UHFFFAOYSA-N 409.895 2.113 0 40 HEAB COc1cccc(CNC(=O)CCn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)c1 11693268 WSANCTIJIJRKQJ-UHFFFAOYSA-N 421.432 2.436 0 40 HEAB Cc1ccc2c(c1)CN(S(C)(=O)=O)C[C@@]1(CCCN(C(=O)c3ccccn3)C1)O2 12087192 FBWUJWOQXPSDLD-NRFANRHFSA-N 415.515 2.219 0 40 HEAB CC(C)[C@H](Cn1nnc2ccccc21)NC(=O)CCn1cnc2ccccc2c1=O 12145009 RQLJVTBPVWRJBI-IBGZPJMESA-N 404.474 2.372 0 40 HEAB COc1cc2cc(N)c(C3CCN(C(=O)CCn4cncn4)CC3)nc2cc1OC 12230933 BAZSQYVMIZUPDA-UHFFFAOYSA-N 410.478 2.222 0 40 HEAB Cc1nc(CCNCc2cccc(OC[C@H](O)CN3CCC(O)CC3)c2)sc1C 12440074 ZJCYSKJDTUDZSZ-HXUWFJFHSA-N 419.591 2.289 0 40 HEAB CCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)NC)c1 13679654 PSFCBSYZDMMKJY-UHFFFAOYSA-N 419.503 2.386 0 40 HEAB COc1ccc(CCNC(=O)CCCNS(=O)(=O)c2cccs2)cc1OC 14092917 ITSHKROXXNZMFT-UHFFFAOYSA-N 412.533 2.183 0 40 HEAB CCCC(=O)N1Cc2cn(C)nc2[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1 19701276 TVOUGVGGJRUKOG-LJQANCHMSA-N 413.497 2.134 0 40 HEAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(F)cc2)cc1 22537102 ROFNSDSNBPRFNF-CQSZACIVSA-N 410.467 2.007 0 40 HEAB CCOC(=O)c1ccc(NC(=O)c2c3c(nn2[C@@H]2CCS(=O)(=O)C2)CCC3)cc1 23137007 DFOMGVTZTQZJFO-OAHLLOKOSA-N 417.487 2.160 0 40 HEAB O=C(CN1CCN(CC(=O)NC2CC2)CC1)Nc1ccccc1Cc1ccccc1 23300041 ITGYBFZMUQFFKG-UHFFFAOYSA-N 406.530 2.112 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)N[C@H](c2cccc(F)c2)c2nccn2C)c1 24364804 ILIKEUZKKMCCCO-QGZVFWFLSA-N 403.435 2.414 0 40 HEAB CN(CC(=O)NC(=O)NC1CCCC1)Cc1ccc(C(=O)NCC(F)(F)F)cc1 27297205 ATUAIHKPVRBESQ-UHFFFAOYSA-N 414.428 2.179 0 40 HEAB Cc1ccc(S(=O)(=O)NCc2ccc(CS(=O)(=O)NC(C)C)cc2)s1 28815205 ATUMZZCTPCQTHA-UHFFFAOYSA-N 402.563 2.363 0 40 HEAB COc1ccc([C@H]2CCCN2C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)c(OC)c1 28933069 DDYPUNUYFCGIDL-GOSISDBHSA-N 409.442 2.071 0 40 HEAB CNS(=O)(=O)Cc1ccccc1CNC(=O)N1CC=C(c2ccc(O)cc2)CC1 32843756 BAABQDPGKKYDPX-UHFFFAOYSA-N 415.515 2.440 0 40 HEAB O=C(Cc1ccc(C(F)(F)F)cc1)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 32868908 NDAYDZCSZKYGJE-CVEARBPZSA-N 405.438 2.443 0 40 HEAB Cc1ccc(OC[C@@H](O)CN2CCC(NS(=O)(=O)c3ccccc3)CC2)c(C)c1 32900880 FBZZWNOSHPCWKG-FQEVSTJZSA-N 418.559 2.486 0 40 HEAB CC(=O)c1cccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(F)c3)c2=O)c1 40478217 CSIKCLBVBAOQLY-UHFFFAOYSA-N 420.404 2.017 0 40 HEAB O=C(CSc1nncs1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 51226392 VXCLZAUZQGOOKE-UHFFFAOYSA-N 408.534 2.086 0 40 HEAB COCCn1c(=O)c2sccc2n(CC(=O)Nc2cccc(Cl)c2C)c1=O 57485957 DXHYTMDSVGXONE-UHFFFAOYSA-N 407.879 2.472 0 40 HEAB CC(C)[C@H](Cn1nc(-c2cccs2)ccc1=O)NC(=O)c1cnc(N(C)C)nc1 72324285 LIRZGIZCNKWHOL-INIZCTEOSA-N 412.519 2.282 0 40 HEAB C[C@H]1Oc2ccccc2N(CCC(=O)N[C@H](C(=O)O)c2ccc(F)cc2F)C1=O 95464020 WKRRIVBBSNHCNY-ZMZPIMSZSA-N 404.369 2.411 0 40 HEAB O=C(CC[C@@H]1NC(=O)c2ccccc2N=C1O)Nc1ccc(Cn2cncn2)cc1 95479690 AXNXVXBVSMDGEJ-SFHVURJKSA-N 404.430 2.445 0 40 HEAB CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2[C@@H]2CN(C(C)=O)C[C@H]12 96156968 DFEBFNALXRBNRU-CWBXHPNXSA-N 405.498 2.167 0 40 HEAB Cc1ccccc1CN1CCN(C(=O)COCc2nc(-c3ccncc3)no2)CC1 96182014 RIJZUOLRLJSXJS-UHFFFAOYSA-N 407.474 2.301 0 40 HEAB CN1CC(=O)N(c2cccc(F)c2)C[C@@]12CCN(C(=O)c1ccc3c(c1)OCO3)C2 96237928 QXSRVRGITRAWIA-QFIPXVFZSA-N 411.433 2.118 0 40 HEAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 102773138 WEUXUTVYGHNHLL-VSVRMDHFSA-N 423.487 2.278 0 40 HEAB CCOC(=O)C1CCN(C(=O)CCCN(c2ccccc2F)S(C)(=O)=O)CC1 222654761 HSWXKQZTAWPCAC-UHFFFAOYSA-N 414.499 2.174 0 40 HEAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CC3)cc2C)cc1OC 223055477 HLYDVJKTNYQSAX-UHFFFAOYSA-N 420.487 2.470 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)cc1 224623675 VDGAAPJMAXVIKA-UHFFFAOYSA-N 408.451 2.403 0 40 HEAB NC(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCn2ccnc2)C1 257212093 CBXYITRWGARKJX-FQEVSTJZSA-N 404.898 2.490 0 40 HEAB c1nscc1CN1CC[C@]2(COCc3cnc(NCC4CCOCC4)nc32)C1 263621708 BRQUKQHGMARTRH-HXUWFJFHSA-N 401.536 2.446 0 40 HEAB Cc1ccc(CN2CCC3(CCc4nnc(C(=O)NCCN(C)C)n4C3)CC2)s1 306131727 KNWFEJULSBQCLH-UHFFFAOYSA-N 416.595 2.168 0 40 HEAB COc1cccc(CNC(=O)C(=O)Nc2ccccc2C(=O)NCc2ccco2)c1 408709424 SRISJQSQKWOZKU-UHFFFAOYSA-N 407.426 2.473 0 40 HEAB Cc1nsc2ncn(CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)c(=O)c12 555465063 WVHLAUPDQZILTD-AWEZNQCLSA-N 412.471 2.296 0 40 HEAB OC[C@@H]1[C@@H](O)[C@@H](O)[C@H](Cc2ccccc2)N1Cc1cnn(-c2ccc(Cl)cc2)c1 585294729 IIVVMGMHNZACPQ-LNRXMEIDSA-N 413.905 2.035 0 40 HEAB Cc1cc2n(n1)C1(CCN(Cc3ccnn3C)CC1)CC(=O)N2Cc1ccncc1 1772596379 BRISILGXYSKWGP-UHFFFAOYSA-N 405.506 2.248 0 40 HEAB COCCCN1CCC[C@]2(CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)C1 2056223436 LBDCMKMNDJPYJL-NRFANRHFSA-N 424.563 2.361 0 40 HEAB CCc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 2635270 QHJJHLZLBXWFMW-UHFFFAOYSA-N 417.483 2.310 0 40 HEAB Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 3566436 VGDHRHYSMGDGDO-UHFFFAOYSA-N 412.537 2.392 0 40 HEAB CC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3ccccc3F)c(=O)n12 4317155 ZMJKGTOCQYGUEE-LVEIEBIPSA-N 408.454 2.414 0 40 HEAB CCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 4511091 CFAKRKRRROYRTA-CYBMUJFWSA-N 405.451 2.116 0 40 HEAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21)NCc1ccco1 5000006 GGDIBLIUJBSIBD-UHFFFAOYSA-N 407.401 2.260 0 40 HEAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 7429639 UOURJBGKPMQEQC-INIZCTEOSA-N 409.442 2.488 0 40 HEAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(CO)cc2)cc1 7430006 ULWRBPGSPYOHLT-CQSZACIVSA-N 420.487 2.050 0 40 HEAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCN1C(=O)NC2(CCCC2)C1=O 7824978 UGNARTLNALRTPK-UHFFFAOYSA-N 423.517 2.419 0 40 HEAB Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C)cc(C)c3)CC2=O)cc1 8038454 RCICFIDINVCZGW-SFHVURJKSA-N 423.469 2.287 0 40 HEAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Oc1ccc(C(=O)OC)cc1 8328406 KNAIPLVHBIEXTO-GOSISDBHSA-N 403.456 2.155 0 40 HEAB O=C(NCCc1ccc(Cl)cc1Cl)C1=CC=CN2CCS(=O)(=O)N=C12 8345437 YOKWAMVZALNLOD-UHFFFAOYSA-N 400.287 2.150 0 40 HEAB CC[C@@H](C)[C@@H](C(=O)NCC1CCC(C(=O)O)CC1)n1nnc2ccccc2c1=O 8671823 USUQFNCQIMZJIS-RMYJWEKJSA-N 400.479 2.386 0 40 HEAB c1ccc(-n2nnnc2CSc2nnc(N3CCOCC3)n2-c2ccccc2)cc1 8707953 ZNVIIWCRIITAKN-UHFFFAOYSA-N 420.502 2.372 0 40 HEAB O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCc1ccc(F)cc1 8991371 GWPIKDWNDYKRRR-INIZCTEOSA-N 413.405 2.071 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(c3cc(OC(C)C)nc(C)n3)CC2)cc1 12224904 IUCJRSTVGWMFRG-UHFFFAOYSA-N 406.508 2.092 0 40 HEAB CN(Cc1nc(N)nc(Nc2ccc(F)cc2)n1)Cc1nc2ccccc2c(=O)[nH]1 12983048 DDLPXTPBUYGSAL-UHFFFAOYSA-N 406.425 2.205 0 40 HEAB COc1ccccc1OCCNC(=O)Cc1c(C)nc2nc(SC)nn2c1C 14201307 SRSNKEFATZMLNP-UHFFFAOYSA-N 401.492 2.209 0 40 HEAB O=C(CSc1nc2c(c(-c3cccs3)n1)CCCC2)N[C@H]1CCS(=O)(=O)C1 16430689 SNTCWGWDKFKYGR-LBPRGKRZSA-N 423.585 2.479 0 40 HEAB COc1ccc(OC)c(Nc2nc(CC(=O)N3CCN(C(C)=O)CC3)cs2)c1 16850258 OORWTGJKOKSSSM-UHFFFAOYSA-N 404.492 2.137 0 40 HEAB Fc1ccc(N2C(c3ccccc3)=N[C@H](N3CCOCC3)[C@@H]2N2CCOCC2)cc1 19329279 IPDTYKYULOEANP-DHIUTWEWSA-N 410.493 2.409 0 40 HEAB O=C(CN1CCC(O)(Cn2cnc3ccccc3c2=O)CC1)Nc1ccccc1F 19375923 BDSIHEXXLDPHKJ-UHFFFAOYSA-N 410.449 2.001 0 40 HEAB O=C(c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 19599560 UHSAAOSBHLYKKG-UHFFFAOYSA-N 420.462 2.134 0 40 HEAB CC(=O)NCC(=O)N1CC[C@H](c2nc(C)c3c(n2)N(Cc2ccccc2)CCC3)C1 19707596 LXUNCXNIHIVLAT-IBGZPJMESA-N 407.518 2.190 0 40 HEAB COCc1nnc(NC(=O)CN2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)s1 19719780 SODPJGBKKKOFGE-ZDUSSCGKSA-N 400.508 2.454 0 40 HEAB CN(C)C(=O)c1cn(C)nc1CC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 19758573 PSQYYHAHPZNVOY-UHFFFAOYSA-N 424.954 2.419 0 40 HEAB COc1ccccc1CCCNC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 20106952 CUXJJTPOGMEPKZ-UHFFFAOYSA-N 423.510 2.196 0 40 HEAB CCc1ccc(S(=O)(=O)NCCNC(=O)c2ccc(NC(=O)C3CC3)cc2)s1 21682976 ZPENHJJNEJRYNA-UHFFFAOYSA-N 421.544 2.367 0 40 HEAB O=C(NC1CCN([C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1)c1ccc(F)cc1 22145820 RTCNZYLBLZGFGQ-IBGZPJMESA-N 413.424 2.491 0 40 HEAB COc1ccc(C)cc1NC(=O)C(=O)NC[C@@H](c1ccsc1)N1CCN(C)CC1 22766190 DDCMAPQZVZKXLH-SFHVURJKSA-N 416.547 2.109 0 40 HEAB O=C(Cn1c(=O)cnc2ccccc21)N1CCN(Cc2ccc(Cl)s2)CC1 23640222 CHDYAZXXCGXNHN-UHFFFAOYSA-N 402.907 2.456 0 40 HEAB O=C(CCN1CCN(S(=O)(=O)N2CCCC2)CC1)Nc1cccc2ccccc12 26129364 WTCMDKOOVQWNOA-UHFFFAOYSA-N 416.547 2.127 0 40 HEAB Nn1c(COc2ccccc2F)nnc1SCC(=O)NCc1ccccc1F 32745220 TWWKGLGMXQQQMD-UHFFFAOYSA-N 405.430 2.258 0 40 HEAB O=C(c1ccco1)N1CCN(c2ncccc2C(=O)N2CCCC[C@H]2CCO)CC1 36740061 JETFELPJBQXSIL-KRWDZBQOSA-N 412.490 2.014 0 40 HEAB C[C@H](C(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 37467023 WRJWEVXPSBSVFQ-OAHLLOKOSA-N 413.971 2.484 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@H](C)NC(=O)c2ccc(Br)s2)CC1 40152434 BSPCBXARHGCQMY-JTQLQIEISA-N 417.325 2.431 0 40 HEAB COC(=O)[C@@H]1C[C@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)[C@H]2N1C(=O)OC 42862470 AKYNJSOECBBYGA-RYQLBKOJSA-N 416.455 2.319 0 40 HEAB biogenic CSc1nnnn1-c1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 58246094 WSDSSNGECDQSGS-UHFFFAOYSA-N 416.488 2.070 0 40 HEAB CC(C)N(C)C(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 59870012 NMKXQNYTJYUPCS-IBGZPJMESA-N 408.454 2.304 0 40 HEAB COc1ccccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O 61997613 XHJOIIABHPKMBG-QLBZUPSYSA-N 417.465 2.435 0 40 HEAB biogenic C[C@H](CCc1ccco1)NC(=O)CN1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2 72325883 HXAUERZCWKMSKL-WAIKUNEKSA-N 424.501 2.281 0 40 HEAB CCN(CC)CCNC(=O)[C@@H]1C[C@H]2CC[C@@H]1C[C@@]21NC(=O)c2ccc(OC)cc2O1 72339213 LMFWRRWMWGNVMT-VCNKVWKBSA-N 415.534 2.408 0 40 HEAB CNC(=O)[C@@]1(Cc2ccc(-c3ccc(F)cc3)cc2)CN(C(=O)CCOC)CCO1 72389318 SBISCYQRNDGNTQ-HSZRJFAPSA-N 414.477 2.415 0 40 HEAB O=C(CC1(Cn2cnnn2)CCCCC1)Nc1ccc(N2CCCS2(=O)=O)cc1 79495153 IIQAGEXIAWOTGD-UHFFFAOYSA-N 418.523 2.192 0 40 HEAB COc1cccc(NC(=O)C(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c1 94992992 NNMNZLPSWREKJG-UHFFFAOYSA-N 406.442 2.100 0 40 HEAB Cn1cc(N2CCC[C@@H](N3CCN(CCc4ccc(F)c(F)c4)CC3)C2=O)cn1 95999646 DROJAHWRDYJITQ-HXUWFJFHSA-N 403.477 2.054 0 40 HEAB Cc1cc(C)c(NC(=O)CN2CCN(CC(=O)NCc3ccccc3)CC2)c(C)c1 96129640 YBXWDQLUJOFURC-UHFFFAOYSA-N 408.546 2.484 0 40 HEAB COc1ccc(CC(=O)NCc2cc(O)n3nc(C4CCOCC4)cc3n2)cc1F 100769360 LPYOBNJORVMFAC-UHFFFAOYSA-N 414.437 2.336 0 40 HEAB Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@H]4[C@H]3[C@H]2[C@@]2(COC(c3ccccc3)c3ccccc3)[C@H]4[C@@H]12 104283249 QRJSGOUPTNBFBA-PSZIAIALSA-N 413.477 2.372 0 40 HEAB CN1CCC(Oc2ccc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)CC1 219022031 MMBPBARACVGFGD-BGYRXZFFSA-N 411.502 2.439 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@@H](CC)N(c2cccc(C)c2)S(C)(=O)=O)CC1 220506618 KQGKSAMJYVAWIJ-GOSISDBHSA-N 410.536 2.341 0 40 HEAB CSc1nnc(NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)s1 224621302 ZOTZHUSLBGRMKN-UHFFFAOYSA-N 406.942 2.314 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)c1 225416546 GHXAVICLMBPWBG-UHFFFAOYSA-N 406.851 2.228 0 40 HEAB CC(=O)N[C@H]1CC[C@](CNC(=O)c2n[nH]c3c2CCC3)(c2ccccc2)CC[C@@H]1O 257228173 FSQRWZFTIMWECH-JTAQYXEDSA-N 410.518 2.006 0 40 HEAB Cn1nccc1[C@@H]1CN(C(=O)c2ccco2)C[C@]12CCCN(Cc1cccnc1)C2=O 306124512 BSEMXTBZRJOSJJ-FDDCHVKYSA-N 419.485 2.457 0 40 HEAB CNC(=O)CNC(=O)c1cccc(NC(=O)c2ccc(N3CCC(C)CC3)nc2)c1 501294038 FHUIPDNARJOVAV-UHFFFAOYSA-N 409.490 2.046 0 40 HEAB COc1cc(F)c([C@H](C)NC(=O)c2cnn3c2C[C@@H](CNC(C)=O)CC3)cc1OC 567078172 XYRKUBAIICCHBO-JSGCOSHPSA-N 418.469 2.229 0 40 HEAB CCOc1ccc(C)cc1S(=O)(=O)NCC1(N2CCOCC2)CCSCC1 1776008437 FHXYANLNWJCFQT-UHFFFAOYSA-N 414.593 2.270 0 40 HEAB CC1(C)Cc2cccc(OCC(=O)NCC3(N4CCOCC4)CCSCC3)c2O1 1776009673 MWAVCCLUSUZEGP-UHFFFAOYSA-N 420.575 2.493 0 40 HEAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1 2720213 USYGPYFTCUUFFE-CQSZACIVSA-N 408.480 2.422 0 40 HEAB COc1ccc(CNC(=O)COc2nc3ccccc3nc2N2CCOCC2)cc1 3378225 RDTCUSDOLOQROX-UHFFFAOYSA-N 408.458 2.170 0 40 HEAB CCN(CC)CCSc1nc(-c2ccccc2C)nc2c1c(=O)n(C)c(=O)n2C 4341310 GTCGFZIPAUELGK-UHFFFAOYSA-N 413.547 2.437 0 40 HEAB CCc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@@H]32)cc1 4484049 NKLGIGMVMOMDQC-QZTJIDSGSA-N 413.384 2.459 0 40 HEAB CCN(CC)C(=O)CSc1nc(C2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C 5056543 VICUXMDTOPGHRR-UHFFFAOYSA-N 419.551 2.035 0 40 HEAB CC1=NN(Cc2c(F)cccc2Cl)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C 5148023 HGERBLOSATVRPA-JTQLQIEISA-N 404.833 2.183 0 40 HEAB C[C@@H]1CN(c2ccccc2)c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n2C1 6571973 AKEUOHZYTLAVGQ-QGZVFWFLSA-N 422.533 2.170 0 40 HEAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccccc1 7115501 JVEVVRLGWXRFFK-UHFFFAOYSA-N 413.543 2.145 0 40 HEAB COc1cc(OC)c(OC)cc1CNS(=O)(=O)c1ccc2c(c1)OCCCO2 7704875 SKSSRYVASRSEFE-UHFFFAOYSA-N 409.460 2.352 0 40 HEAB CN(C)S(=O)(=O)c1cccc(NC(=O)CCCn2c(=O)oc3ccccc32)c1 7843198 KPFOJGWQTJPOHX-UHFFFAOYSA-N 403.460 2.264 0 40 HEAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](NC(C)=O)C(C)C)CC2)cc1 8389682 IDTZVZHXVJOVKL-UZLBHIALSA-N 423.579 2.194 0 40 HEAB O=C(CCN1C(=O)S/C(=C\c2ccco2)C1=O)N[C@@H](CO)Cc1ccccc1 8517572 REJFSCVELCYEAF-UHVIJJLKSA-N 400.456 2.426 0 40 HEAB CCOCCCn1c(-c2ccc(Cl)cc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 8653970 CNJXMEFBPMOTCI-UHFFFAOYSA-N 415.881 2.433 0 40 HEAB CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1 9827408 CIWHUHQTPYIYEL-UHFFFAOYSA-N 416.425 2.261 0 40 HEAB COc1ccccc1N1CCN(CC(=O)N2CCN(Cc3ccccc3)CC2)CC1 10178098 YVLNUAKGZAXJSL-UHFFFAOYSA-N 408.546 2.162 0 40 HEAB Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(F)cc3)nnc1n2Cc1ccc(F)cc1 10965892 NQGYILAEZUFIMA-UHFFFAOYSA-N 408.368 2.065 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@@H](c3ncccc3S(C)(=O)=O)C2)cc1 12132557 SITZONHPJRNUKS-CQSZACIVSA-N 410.517 2.062 0 40 HEAB COc1ccccc1-n1c(=O)n(CC(=O)N(C)C2CCCCC2)c(=O)c2cccnc21 12414073 ZDPBHUSKGUBVGL-UHFFFAOYSA-N 422.485 2.347 0 40 HEAB COc1ccccc1C(=O)N[C@@H](C(=O)O[C@@H](C)C(=O)N1C[C@H](C)O[C@H](C)C1)C(C)C 12820314 WUYPDOFCSYACHK-CYJAXWMASA-N 420.506 2.017 0 40 HEAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(c2nnc3ccccn23)CC1 15333500 NMJXDGOEQYNNKX-UHFFFAOYSA-N 400.460 2.069 0 40 HEAB Cc1ccc(S(=O)(=O)C[C@@H]2CO[C@@H](CS(=O)(=O)c3ccc(C)cc3)CO2)cc1 17159522 NFJDGKCAEINPMT-HDICACEKSA-N 424.540 2.335 0 40 HEAB COc1ccccc1CNc1n[nH]c2nc([C@H]3CCN(C(=O)CNC(C)=O)C3)ccc12 19705125 LVTTXHWUQKNRHJ-INIZCTEOSA-N 422.489 2.031 0 40 HEAB COc1cccc(C(=O)N2CCCC[C@H]2C2CCN(C(=O)Cn3cncn3)CC2)c1 19746687 QRQUAAAOJSQEIF-FQEVSTJZSA-N 411.506 2.220 0 40 HEAB Cc1nc(C2CCN(C(=O)CCC(N)=O)CC2)ncc1C(=O)Nc1ccc(F)cc1 19763954 WMHKHWWJDBFIOX-UHFFFAOYSA-N 413.453 2.148 0 40 HEAB O=C(NCC1CC1)c1ccc([C@H]2CCCN(C(=O)Cn3nnc4ccccc43)C2)nc1 19767364 NZSHUASKSRXMAT-SFHVURJKSA-N 418.501 2.372 0 40 HEAB COc1cccc(N(CC(=O)N[C@H](C)COc2ccccc2C)S(C)(=O)=O)c1 22332295 PQPNSPYKKQKHRH-MRXNPFEDSA-N 406.504 2.353 0 40 HEAB CC(=O)N1C[C@H](C(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)Oc2ccccc21 24219271 VEVYBEMKLNGIMA-HXUWFJFHSA-N 423.517 2.371 0 40 HEAB COC(=O)c1cccc2c3c([nH]c12)CCN(C(=O)c1ccc2c(c1)OCC(=O)N2)C3 24557144 XGNSMGSXZMCGMJ-UHFFFAOYSA-N 405.410 2.484 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NC3CC3)cc2)cc1 24843330 NJFURDXPTBLNGL-UHFFFAOYSA-N 402.472 2.186 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)N[C@@H](C)c2ccc(OC)cc2)Oc2ccccc21 30862497 DNNFYTWGBWLGAQ-IFXJQAMLSA-N 404.488 2.490 0 40 HEAB CNc1snc(C)c1C(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1 30866782 HTARGZUNAWXCMK-UHFFFAOYSA-N 408.549 2.338 0 40 HEAB O=c1[nH]c(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)nc2ccccc12 32911020 XLMVEHYCPKYECJ-UHFFFAOYSA-N 417.512 2.236 0 40 HEAB O=C(CN1CCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)CC1)NC1CC1 36384473 JKENBEDAYFPHQL-UHFFFAOYSA-N 404.923 2.500 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)N3CCC[C@@H](c4nnc5ccccn45)C3)CC2=O)c1 40059534 KDNJKMGREQPDCT-SJORKVTESA-N 419.485 2.497 0 40 HEAB C[C@H]1CN(Cc2ccccc2NC(=O)c2ccc(S(=O)(=O)N(C)C)o2)C[C@H](C)O1 48237258 GAEWNAINHFGUIV-GJZGRUSLSA-N 421.519 2.391 0 40 HEAB CCOc1ccc(NC(=O)[C@@H](C)N2CCC[C@H](CNS(=O)(=O)C(C)C)C2)cc1 51101382 OFKKOKQYENZXKQ-IAGOWNOFSA-N 411.568 2.452 0 40 HEAB COC(=O)CC1CCN(C(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)CC1 70666502 UKMXFDHAZLOVHV-UHFFFAOYSA-N 405.447 2.317 0 40 HEAB biogenic CCC[C@@H](C(=O)N(C)CC(=O)N(CC)CC)N1CCN(C(=O)OC(C)(C)C)CC1 72308049 AAXMKXXWPSHFDL-KRWDZBQOSA-N 412.575 2.035 0 40 HEAB CC(=O)N1CC2(CCN(C(=O)c3cccc(-n4cnnn4)c3)CC2)Nc2ccccc21 72327189 PWDPLYRPMLHYPK-UHFFFAOYSA-N 417.473 2.116 0 40 HEAB Cc1ccc(N2C[C@@H](C(=O)NC3CCC(N4C(=O)CCC4=O)CC3)CC2=O)c(F)c1 89616727 JAGQWYSXPZOAPM-FHERZECASA-N 415.465 2.063 0 40 HEAB O=C(C[C@H]1N=C(O)N(CCc2ccccc2)C1=O)Nc1ccc(Cn2cncn2)cc1 95476588 WTFFBKZIZQCRTA-LJQANCHMSA-N 418.457 2.023 0 40 HEAB Cn1cc(-c2nc([C@H]3COCCN3C(=O)c3cc(-c4ccccc4)[nH]n3)no2)cn1 96001806 CFFFESQIJVELPF-QGZVFWFLSA-N 405.418 2.074 0 40 HEAB COCCN1C[C@H]2CCN(C(=O)Nc3ccccc3Cl)CC[C@H]2S1(=O)=O 96263786 ZGFVSWGQECLVHJ-CZUORRHYSA-N 401.916 2.244 0 40 HEAB C[C@@H]1CCCN(C(=O)CS(=O)(=O)Cc2ccc(OCc3nccn3C)cc2)C1 97101344 YXQXTXXJHFUAQN-MRXNPFEDSA-N 405.520 2.172 0 40 HEAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)cc1 102778504 CGFLAOWHBDRDJG-MZMPZRCHSA-N 400.566 2.430 0 40 HEAB Cc1ccc(C)c(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c1 224013242 LFSVPKOASTUZCV-UHFFFAOYSA-N 423.510 2.251 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)NC[C@H](O)c3csc4ccccc34)cc21 225697093 VZGBNEIVEZICCB-HNNXBMFYSA-N 404.469 2.358 0 40 HEAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)Nc1nc(Cc2ccc(F)cc2)n[nH]1 230153778 ZTZXMSCMURKUFN-GRDNDAEWSA-N 418.498 2.199 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)[C@@H]2CCCOC2)CC1 257210304 BUAQDXOCGQWBBN-KTDPBYDISA-N 402.535 2.249 0 40 HEAB O=C(COc1ccc(F)cc1)N1CCC2(CC1)C[C@@H](O)[C@H](c1ccccc1)NC2=O 257218328 DCTGSLKPIRCJIM-CTNGQTDRSA-N 412.461 2.435 0 40 HEAB CCc1ccc(CN2CC[C@@]3(C2)Cn2c(nn(C4CCCC4)c(=O)c2=O)CO3)cc1 306138026 RNAYVYCLEKWTOF-HSZRJFAPSA-N 410.518 2.257 0 40 HEAB CC(C)N1CCN(C(=O)c2nc([C@H]3CCCN3C(=O)N(C)C)n3ccccc23)CC1 306139477 SYFMIBARDZJSMF-GOSISDBHSA-N 412.538 2.319 0 40 HEAB COC(=O)Nc1ccc(S(=O)(=O)NC[C@](O)(c2ccoc2)c2ccco2)cc1 390826315 HZQSBDRPNOJNQV-SFHVURJKSA-N 406.416 2.265 0 40 HEAB COc1cc2c(cc1OC)[C@@H](NC(=O)CC[C@@H]1NC(=O)c3ccccc3NC1=O)CC2 524733014 LHSFVUJCTBSCNH-ROUUACIJSA-N 423.469 2.338 0 40 HEAB O=C1NCCN(S(=O)(=O)c2c[nH]c3ncccc23)[C@@H]1c1ccc(C(F)(F)F)cc1 534635397 VKAOXDIJRFUSFL-OAHLLOKOSA-N 424.404 2.444 0 40 HEAB O=C(NCCn1cc(-c2cccnc2)cn1)c1ccccc1S(=O)(=O)C(F)F 585148368 JEULZJOEAXRECP-UHFFFAOYSA-N 406.414 2.371 0 40 HEAB O=C(COc1ccccc1)NCc1noc([C@@H]2CCC(=O)N2Cc2ccncc2)n1 1775964090 RGORLBUEXJOQIN-KRWDZBQOSA-N 407.430 2.024 0 40 HEAB biogenic,in-vitro CCOC(=O)c1ccc(N2NC(=O)/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc1 1191564 FPBHMNASAWYCEJ-OQLLNIDSSA-N 412.398 2.048 0 40 HEAB Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(C(F)(F)F)n2C)cc1 3354310 LKWMLHBUWFJESO-UHFFFAOYSA-N 401.414 2.332 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)CC1 4670177 UTCFMLGAFOEWJI-SFHVURJKSA-N 422.547 2.197 0 40 HEAB O=C(N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(c2ccccc2)CC1 5087929 ZEQHGPXJZBGDPQ-QGZVFWFLSA-N 422.485 2.095 0 40 HEAB CCCNC(=O)[C@H](C)NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 6540584 QYYDZEDHOGLNFW-HNNXBMFYSA-N 415.515 2.083 0 40 HEAB O=S(=O)(c1ccc(-c2csc(NC[C@@H]3CCCO3)n2)cc1)N1CCOCC1 8278336 MKFARHLPSBIRFQ-HNNXBMFYSA-N 409.533 2.422 0 40 HEAB Cc1ccccc1-c1nnc(SCC(=O)N2CCN(c3ncccn3)CC2)n1C 8505861 DSVBLWWFGGFIAC-UHFFFAOYSA-N 409.519 2.021 0 40 HEAB COc1ccccc1[C@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(C)(=O)=O 9382124 CIMQCBMOIYFNBO-QGZVFWFLSA-N 423.516 2.177 0 40 HEAB CCCn1ncc(C(=O)N2CCC([C@@H]3Nc4ccccc4S(=O)(=O)N3)CC2)c1C 12089416 MCHOEGNRCNOQLD-LJQANCHMSA-N 417.535 2.184 0 40 HEAB C[C@H](C(=O)Nc1ccc(F)cc1F)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12881774 MRTSHXFHAAOHCQ-OAHLLOKOSA-N 423.485 2.439 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)NC3CCCCCC3)CC2)cc1 12976129 WKKPFJPNTWJCOB-UHFFFAOYSA-N 423.579 2.231 0 40 HEAB COc1ccc(COC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1 12978157 LRCSJAZRKXCQNQ-UHFFFAOYSA-N 411.501 2.064 0 40 HEAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)cc2)n1 13043424 XDOKJIOIPZURBB-DACLVMHWSA-N 424.482 2.206 0 40 HEAB CC(C)COc1ccc(C(=O)OCC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)cc1 13155959 JRODDYJULCRYKW-LJQANCHMSA-N 412.442 2.158 0 40 HEAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCN(C)C)c2cc(C)ccc2C)cc1 13672212 BANMGDOWRPPMAG-UHFFFAOYSA-N 403.548 2.485 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NC(C)C)cc1 13685089 XYJRYRZXLPBVPE-UHFFFAOYSA-N 403.504 2.392 0 40 HEAB CCCCCC[C@H](C)/C=C(C)/C=C/C(=O)N[C@@H]1CC2(O[C@@H]1O)[C@H]1O[C@H]1C(=O)[C@H]1O[C@H]12 13885574 JHTWWPWUODMKEO-NUVOXRMXSA-N 419.518 2.175 0 40 HEAB CC[C@H](NC[C@H](O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1)C(=O)O 17268578 DEHXSMCVBKYMLA-HKUYNNGSSA-N 424.494 2.143 0 40 HEAB Cc1nc([C@H]2CCCCN2C(=O)c2ccc(N3CCN(C)CC3)cc2)ncc1C(N)=O 19764551 MCGOVRORGOAAOJ-HXUWFJFHSA-N 422.533 2.003 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)N1CCN(c2ccccc2O)CC1 21873614 MDIISYVGYPQLJM-GOSISDBHSA-N 423.560 2.105 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)CN2CCN(Cc3ccccc3)CC2)n1 22584575 CQRSDXGUWUYOLM-UHFFFAOYSA-N 402.520 2.005 0 40 HEAB Cc1cc(C)c(NC(=O)CNC(=O)NCc2cccnc2N2CCOCC2)c(C)c1 26385800 QEEKJHIRZZHIML-UHFFFAOYSA-N 411.506 2.281 0 40 HEAB CC[C@@](C)(CNC(=O)N[C@@H](CN1CCOCC1)c1ccc(C)cc1)N1CCOCC1 31162306 ZMKFWSWKFNFETD-GMAHTHKFSA-N 418.582 2.168 0 40 HEAB CCCCCN1CC(=O)N(c2ccc(OC)c(Cl)c2)[C@@H]2CS(=O)(=O)C[C@@H]21 31773810 RCDHROPJNKVPDH-JKSUJKDBSA-N 400.928 2.353 0 40 HEAB Cc1nn(-c2ccc(=O)[nH]n2)c2c1[C@@H](c1cccc(Oc3ncccn3)c1)CC(=O)N2 36366474 MLQBVFXDMSXQBF-OAHLLOKOSA-N 415.413 2.320 0 40 HEAB CCOC(=O)C(S[C@@H]1CCc2c1[nH]c(=O)n(C1CCCCC1)c2=O)C(=O)OCC 41105028 YJBLUONZNTUWHD-CQSZACIVSA-N 424.519 2.257 0 40 HEAB Cc1cc(C)n(-c2cccc(NC(=O)NCCCn3nc4n(c3=O)CCCC4)c2)n1 48290082 MRRDMFXDYFVEDP-UHFFFAOYSA-N 409.494 2.395 0 40 HEAB CCC(C)(C)NC(=O)[C@H](C)N1CC[C@@]2(CCC1=O)NC(=O)c1ccc(OC)cc1O2 72327474 PDLGYDSVENOLRS-FPTDNZKUSA-N 417.506 2.220 0 40 HEAB CCc1ccccc1NC(=O)CN(C)C(=O)[C@H](C)N1CCN([C@H]2CCSC2)CC1 79025732 OZIIFTIQZAMOMG-HKUYNNGSSA-N 418.607 2.158 0 40 HEAB Cc1cc(C(=O)NS(=O)(=O)Cc2cccc3cccnc23)ccc1-n1cncn1 89591405 GOYOKDZXKJJHRE-UHFFFAOYSA-N 407.455 2.384 0 40 HEAB O=C(NC[C@@H](O)c1ccccc1F)[C@H]1CCCN1C1CCN(CC(F)(F)F)CC1 89813224 KHDCPGCENDOWTC-QZTJIDSGSA-N 417.447 2.466 0 40 HEAB CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(-c2ccccc2)nc1C(=O)OCC 96306091 KXOROWTYVVCOSY-MRXNPFEDSA-N 414.487 2.405 0 40 HEAB CCCC(=O)N1CCC[C@@H](c2cc3nc4c(c(O)n3n2)CN(C(=O)C2CC2)CC4)C1 100234529 GVGRMNNNYXLDCB-OAHLLOKOSA-N 411.506 2.236 0 40 HEAB COc1ccc(NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)c(OC)c1 101340481 ISAPGELEXPYRBC-ZNFSNMQZSA-N 409.435 2.039 0 40 HEAB COc1ccc(Cn2nc(C)c(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3CC[C@H]4O3)c2C)cc1OC 102634360 OKUKLCFWJLYXDE-PSBWJHGTSA-N 411.458 2.232 0 40 HEAB COc1ccc(-n2/c(=N\C(=S)N(C)C)ss/c2=N/C(=S)N(C)C)cc1 104276793 BXJMRIJZCFXCDB-YXLFCKQPSA-N 413.619 2.103 0 40 HEAB C[C@H](O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)C[C@@H]1C 108127585 MZILWNVLNITXMG-QWRGUYRKSA-N 411.749 2.178 0 40 HEAB O=C(NCCn1nc(-c2ccco2)n(C2CC2)c1=O)c1cncc(Br)c1 211074454 PLWTZZQDKBUIES-UHFFFAOYSA-N 418.251 2.227 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N1CCc2ccccc2C1 225680359 YYQJMILQQIDJAA-UHFFFAOYSA-N 402.516 2.463 0 40 HEAB COc1ccc(CN2CC(=O)N(c3cccc(Cl)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 230077933 PYSHWHLUPVROSX-MOPGFXCFSA-N 420.918 2.363 0 40 HEAB Cc1ccc(N2C[C@@H](C(=O)NCCn3ccc(-c4cnccn4)n3)CC2=O)cc1C 244986229 JLPPRJPONIEONA-KRWDZBQOSA-N 404.474 2.126 0 40 HEAB O=C(NCc1ccco1)C1=NO[C@H]2CCC3(CCN(C(=O)C4CCOCC4)CC3)[C@@H]12 247858634 LPPIOYRNKJRTCE-ZWKOTPCHSA-N 415.490 2.096 0 40 HEAB CCOCCOc1ccc(CN(C)C[C@@]2(O)CCCN(c3cnccn3)C2)cc1 257308761 TXZLAFHIWDVSLD-QFIPXVFZSA-N 400.523 2.355 0 40 HEAB COC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 408593248 NBZXSRLNEPDOHB-KDOFPFPSSA-N 410.923 2.381 0 40 HEAB O=C(O)COc1ccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1Br 409129994 HYALZJMAEYQELP-ONNFQVAWSA-N 416.205 2.033 0 40 HEAB COCCCNC(=O)CN1C(=O)S/C(=C\c2cc(OC)c(OC)cc2C)C1=O 409214969 YVTHZUWATAFDKS-YBEGLDIGSA-N 408.476 2.201 0 40 HEAB CCc1nc2ccccc2n1CC(=O)N[C@@H](C)CN1CCN(c2ccccn2)CC1 509884991 PJJOOWISMLGJMB-SFHVURJKSA-N 406.534 2.321 0 40 HEAB O=C(CNS(=O)(=O)c1ccc(Cl)s1)N1CCO[C@H](C2CCCCC2)C1 542696819 CEQBFNGLUGFBED-ZDUSSCGKSA-N 406.957 2.488 0 40 HEAB COC(=O)CN1CCC[C@@H](CNC(=O)c2nn(-c3ccc(C(C)C)cc3)cc2O)C1 556988510 GKIKRYSHSZTOPQ-INIZCTEOSA-N 414.506 2.316 0 40 HEAB Cc1nnc([C@@H]2Cc3ccccc3CN2C(=O)c2cnc3nc(O)nc(O)c3c2)o1 606380466 DGNNCYKJIVEEKG-HNNXBMFYSA-N 404.386 2.067 0 40 HEAB CC(C)OC(=O)c1cc(NC(=O)CCc2ccc(N3CCCS3(=O)=O)cc2)n[nH]1 1558559679 KPYLFLJWEXZNKK-UHFFFAOYSA-N 420.491 2.086 0 40 HEAB COc1ccc(CNC(=O)CN2CCC[C@](O)(COc3ccc(F)cc3)C2)cc1 2037916131 QGEXQQSWMBOCTL-JOCHJYFZSA-N 402.466 2.356 0 40 HEAB COc1ccc(C(=O)Cn2nnc(-c3ccccc3NC(=O)c3cnccn3)n2)cc1 1372700 LOCVBVRMQCFRPH-UHFFFAOYSA-N 415.413 2.274 0 40 HEAB O=C(CNC(=O)Cc1ccccc1)NCC(=O)OCC(=O)c1cccc2ccccc12 2079617 TXIZEVHSFUUOCO-UHFFFAOYSA-N 418.449 2.041 0 40 HEAB C[C@H](OC(=O)c1ccccc1OC(F)F)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3534990 QLKMILGTJDHILV-JTQLQIEISA-N 414.386 2.119 0 40 HEAB COc1ccccc1[C@H]1CN2C(=O)CN(CCO)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 4084040 PLHDQKGLESUQOB-OSPHWJPCSA-N 419.481 2.200 0 40 HEAB biogenic Cc1occc1-c1nnc(SCC(=O)NC[C@@H]2COc3ccccc3O2)n1C 4961166 MQTHKGXTYKCCSD-CYBMUJFWSA-N 400.460 2.432 0 40 HEAB O=C1NC(=O)N(c2cccnc2)C(=O)/C1=C/c1cccn1-c1cccc([N+](=O)[O-])c1 6970355 NKVZAOAUONRICV-GZTJUZNOSA-N 403.354 2.447 0 40 HEAB CCN(CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N(C)C)Cc1ccccc1 7352649 CGNSXDSMAGFNHM-UHFFFAOYSA-N 418.563 2.464 0 40 HEAB O=C(Cc1ccc(F)cc1)OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 7514733 QODJSAFETKDLMJ-LJQANCHMSA-N 419.474 2.127 0 40 HEAB Cn1c(SCC(=O)N2CCN(c3ccccn3)CC2)nnc1-c1ccccc1F 7736980 LIFWTVDADUGVPV-UHFFFAOYSA-N 412.494 2.457 0 40 HEAB COc1cccc(/C=C/C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 8165007 JZBWPZFDJGCDPA-ZHACJKMWSA-N 400.500 2.383 0 40 HEAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(O)c2)N1[C@@H]1CCS(=O)(=O)C1 8917282 YNQWMAQDSYXNQF-ACJLOTCBSA-N 411.435 2.231 0 40 HEAB Cc1cccc(N2CCN(C(=O)CCn3c(=O)[nH]c4ccccc4c3=O)CC2)c1C 8994638 NTWOBHLAJXQJRG-UHFFFAOYSA-N 406.486 2.046 0 40 HEAB O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccc(F)cc1 11613202 GUNJBNUNYZMACW-UHFFFAOYSA-N 424.457 2.124 0 40 HEAB CC(C)CNC(=O)NC(=O)[C@@H](C)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 12774066 AUGIZPYZGKYXKE-OAHLLOKOSA-N 417.506 2.223 0 40 HEAB COc1cc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)cc(OC)c1OC 13568703 FMBHRHIAZIPVJJ-UHFFFAOYSA-N 423.472 2.447 0 40 HEAB CN(CCc1ccncc1)C(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1 15843118 BKITXGYSOCXCLY-UHFFFAOYSA-N 401.488 2.099 0 40 HEAB COc1cccc(OC)c1NC(=O)Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O 15936064 FLVHIPXZTWMLNI-UHFFFAOYSA-N 423.425 2.337 0 40 HEAB CCN(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc(OC)cc1 16678346 AREILLSQYNHFAQ-UHFFFAOYSA-N 417.531 2.055 0 40 HEAB CC(=O)N1CCC(C(=O)N2CC[C@H](c3nc(O)cc(-c4ccsc4)n3)C2)CC1 19016711 OGDACULQAPUGBU-HNNXBMFYSA-N 400.504 2.485 0 40 HEAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)cc1C 19214288 MIVURVMQGXETCH-UHFFFAOYSA-N 402.472 2.461 0 40 HEAB Cc1nc(C2CCN(C(=O)CN3CSCC3=O)CC2)sc1-c1ccncn1 19560663 ZPZSEBCYOGPITG-UHFFFAOYSA-N 403.533 2.147 0 40 HEAB CNc1nc(C2CCN(C(C)=O)CC2)nc2c1CCN(C(=O)c1cccc(OC)c1)C2 19710678 AHGRPTQPBDNBNI-UHFFFAOYSA-N 423.517 2.451 0 40 HEAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2cccs2)CC1 22371728 GXBUWQDNXWHWRW-UHFFFAOYSA-N 422.528 2.252 0 40 HEAB O=C(NCc1ccccc1Cl)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 23107354 AQWZYQBFHSSPPU-IBGZPJMESA-N 419.884 2.285 0 40 HEAB O=C(CCn1nnc2ccccc2c1=O)NCc1ccc(OCC(F)(F)F)cc1 23510576 LFBPYHWMHDABLH-UHFFFAOYSA-N 406.364 2.439 0 40 HEAB NC(=O)Cc1nc2ccccc2n1C[C@H](O)COc1ccc(Br)cc1 24991335 YDFXTTQVFDQZPU-ZDUSSCGKSA-N 404.264 2.267 0 40 HEAB CCOc1ccc([C@@]2(C)NC(=O)N(CC(=O)NCCc3ccc(F)cc3)C2=O)cc1 25044127 ZWCMTKNCANSFFP-JOCHJYFZSA-N 413.449 2.350 0 40 HEAB COc1cc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)ccc1NS(C)(=O)=O 29966955 LISNUMLHRVAUCP-AWEZNQCLSA-N 417.487 2.367 0 40 HEAB COC(=O)Cn1c(SCc2nc3c(C)cccc3c(=O)[nH]2)nc2ccccc2c1=O 32752680 SVNBDWRBZJCOTI-UHFFFAOYSA-N 422.466 2.407 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCN4CCCC[C@H]34)CC2)cc1 36390292 QHLWJFWZGGGMRU-VQTJNVASSA-N 405.564 2.139 0 40 HEAB COc1ccc(OC)c2c1CN(C[C@@H](O)COc1cccc(C(C)=O)c1)C[C@H]2O 40120258 VKHDSJUQOZRMLQ-VQIMIIECSA-N 401.459 2.195 0 40 HEAB C[C@H](NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc(S(C)(=O)=O)cc1 44857159 WGRCLAPWTPQWMJ-INIZCTEOSA-N 402.516 2.413 0 40 HEAB O=c1n(Cc2cccc(F)c2)nc2ccc(S(=O)(=O)N3CCCCCC3)cn12 49408043 YELPODODEGLNEB-UHFFFAOYSA-N 404.467 2.248 0 40 HEAB CN(C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(F)cc1 55750148 LPEKRFQLKZLBCJ-UHFFFAOYSA-N 406.479 2.442 0 40 HEAB Cc1ncsc1C(=O)N1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 57142028 CRGQZWJRLLVQSA-UHFFFAOYSA-N 411.413 2.261 0 40 HEAB O=C(NCCCS(=O)(=O)Cc1ccccc1)Nc1ccc(N2CCOCC2)nc1 62579953 GZLJZIIICPXOQY-UHFFFAOYSA-N 418.519 2.045 0 40 HEAB O=C(Cn1nc2c(cc1=O)CCCCC2)N1CCN(C/C=C/c2ccccc2)CC1 72403750 YHJVFSLCUFMVDB-JXMROGBWSA-N 406.530 2.370 0 40 HEAB C[C@@H]1CN(Cc2cc(Cl)cc3c2OCOC3)CCN1c1nccn2cnnc12 89939343 YPAIPZVIMCYHIH-CYBMUJFWSA-N 400.870 2.355 0 40 HEAB COC(=O)c1cc(CNC(=O)c2c[nH]c(C)c(Br)c2=O)ccc1OC 95966682 LPLKBJVJVCGJQP-UHFFFAOYSA-N 409.236 2.171 0 40 HEAB CC(C)(C)CC(=O)N1CCC[C@]2(C(=O)NCC3CC3)CN(c3ncccn3)C[C@@H]2C1 96251396 TWRCVXXXVDQAKF-MBSDFSHPSA-N 413.566 2.484 0 40 HEAB CCOc1ccc(N2C(=O)C[C@H](N(Cc3ccc4c(c3)OCO4)C(C)=O)C2=O)cc1 100063232 OZHIIDUTAYUVAG-SFHVURJKSA-N 410.426 2.495 0 40 HEAB O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)NCc2ccncc2)CC1 100926417 IAHQVWKQBGRFDG-MSEWRSJXSA-N 408.502 2.050 0 40 HEAB COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3ccc4cccnc4c3N1[C@H]2C(C)=O 103461345 BNEKGLIGCDLPSF-LXZJYRNTSA-N 405.454 2.046 0 40 HEAB COc1ccc(OC)c2c1CN(CN1C(=O)[C@H](C)N(c3ccccc3)C1=O)C[C@@H]2O 105628717 PJJLUIDIDNSOLE-YOEHRIQHSA-N 411.458 2.368 0 40 HEAB COc1cc(C(=O)Nc2c(C)nc(N3CCOCC3)nc2C)cc(OC)c1OC 224299635 BCRBINBASQJQSS-UHFFFAOYSA-N 402.451 2.208 0 40 HEAB COc1ccccc1CN1CCOC[C@@]2(CC[C@@H](CNC(=O)c3cccnc3)O2)C1 306125770 DBVZISPYSRIZPL-NZQKXSOJSA-N 411.502 2.270 0 40 HEAB O=C(C1CCC1)N1C[C@@H]2Oc3ncccc3S(=O)(=O)N(Cc3ccccc3)[C@@H]2C1 306130019 IUCSZQIFHIYJED-MSOLQXFVSA-N 413.499 2.044 0 40 HEAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCCO 408935181 HEOOCKNZQUACKS-UHFFFAOYSA-N 417.314 2.293 0 40 HEAB c1ccc(CN2CCO[C@@]3(CCCOC3)C2)c(CN2CCO[C@@]3(CCCOC3)C2)c1 510602679 QENFPNCNXSYOSQ-ZEQRLZLVSA-N 416.562 2.449 0 40 HEAB C[C@@H]1c2nc(C(=O)NCc3ccccn3)cn2CCN1C(=O)[C@@H]1Cc2ccccc2O1 585096518 RINBZLIXOQENIE-QRWLVFNGSA-N 417.469 2.115 0 40 HEAB CC[C@H]1Oc2ccc(S(=O)(=O)NC(=O)c3cc(CC(C)C)no3)cc2NC1=O 585281225 HIPKZLFNNUIDAJ-CQSZACIVSA-N 407.448 2.101 0 40 HEAB COc1cccc([C@@H](Cc2cc(C)cc(C)c2)NC(=O)[C@H]2CCS(=O)(=O)N2)c1 1543905814 QNCDFGGRFJPYRA-WOJBJXKFSA-N 402.516 2.404 0 40 HEAB Cc1nnc2ccc(N3CC(N(C)C(=O)CSc4nc5ccccc5o4)C3)nn12 1565520823 SMTWGKCBGLYSSH-UHFFFAOYSA-N 409.475 2.013 0 40 HEAB Cc1nc(N2C[C@H]3CN(C(=O)c4cccc(-n5cccn5)c4)C[C@H]3C2)nc(O)c1F 1888918277 FNHNEBGVZPASFG-IYBDPMFKSA-N 408.437 2.024 0 40 HEAB CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2nc3ccccc3s2)c1 3248933 GILJDLVRSOQRGF-UHFFFAOYSA-N 419.484 2.342 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@]3(CCc4ccccc4C3)C2=O)c1C 3279973 HMAPUHIKXOAELI-QHCPKHFHSA-N 423.469 2.470 0 40 HEAB O=C(COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCC(F)(F)F 3393874 CARZQDHNYBEZNF-UHFFFAOYSA-N 416.377 2.323 0 40 HEAB NS(=O)(=O)c1ccc(N[C@@H](NC(=O)c2ccccc2)C(=O)c2cccs2)cc1 5042705 FFTQQLYPVRAJIA-SFHVURJKSA-N 415.496 2.446 0 40 HEAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCCC2=CCCCC2)c1 6821003 XSBFMOHONHTFLX-UHFFFAOYSA-N 421.563 2.394 0 40 HEAB O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccc2c(c1)OCO2 6917994 KDNDAEUJZBYVKU-UHFFFAOYSA-N 409.442 2.295 0 40 HEAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 8315840 AOOAYLMOTDXFHP-HSZRJFAPSA-N 418.453 2.144 0 40 HEAB COC(=O)C[C@H](NC(=O)CNC(=O)c1ccc(C)cc1)c1ccc(OC)c(OC)c1 8753047 YPEAOTQEFFMQDO-KRWDZBQOSA-N 414.458 2.163 0 40 HEAB CCn1ncc(C(=O)N2CCC3(CC2)C[C@]2(CO3)NC(=O)c3ccccc3N2)c1C 12085474 IDUDXPLWGKDFJQ-JOCHJYFZSA-N 409.490 2.158 0 40 HEAB CCCn1c(=O)n(CC(=O)c2ccccc2)c2c(C(N)=O)nc(-c3ccco3)nc21 12242258 NXVGSTOCSSKTLX-UHFFFAOYSA-N 405.414 2.245 0 40 HEAB CC1CCC(NC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)CC1 12604335 KAPZMMVFLCYLRM-UHFFFAOYSA-N 406.552 2.451 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)CC2)cc1 12886120 NGKUHPFAJFBHOJ-NLWGTHIKSA-N 407.580 2.242 0 40 HEAB O=C(NCC(=O)N1CCc2ccccc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13235767 AKECWTNEQIVEOP-SFHVURJKSA-N 406.442 2.052 0 40 HEAB CC[C@@H](Sc1nc(O)c(NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccc(C(C)=O)cc1 13565066 DIRWXDUVXXFFHC-CYBMUJFWSA-N 404.448 2.146 0 40 HEAB CCN(CCc1ccncc1)C(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1 15843119 ZQRIVOYLJRJMGM-UHFFFAOYSA-N 415.515 2.489 0 40 HEAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCCCn1ccnc1 16490346 IYPCEKGVSRXQKA-UHFFFAOYSA-N 414.487 2.269 0 40 HEAB Cn1nc(C(F)(F)F)cc1C(=O)N1CC[C@H](c2nc(-c3ccncc3)cc(=O)[nH]2)C1 19288779 QFTLAEUCZGIBPZ-LBPRGKRZSA-N 418.379 2.214 0 40 HEAB O=C(c1ccccc1)[C@@H]([C@H](C(=O)c1ccccc1)N1CCOCC1)N1CCOCC1 19364542 QMKKFANVRFBEJP-FGZHOGPDSA-N 408.498 2.154 0 40 HEAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCOCC3)cc2c1 19519907 OKOHPDOIPXRGPL-FQEVSTJZSA-N 424.505 2.450 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CC[C@@]3(CCc4ccccc4C(=O)N3)C2)c1 19552602 TWAGRTPCVDHIAS-NRFANRHFSA-N 416.499 2.213 0 40 HEAB Cc1noc(C)c1C(=O)N1CCC[C@H](c2ccc(C(=O)N3CCN(C)CC3)cn2)C1 19705606 LLJHLDBBIBHEFR-SFHVURJKSA-N 411.506 2.094 0 40 HEAB Cc1nc([C@H]2CCCN(S(C)(=O)=O)C2)nc2c1CCCN2CCc1ccccn1 19706707 IENOIWQJMNWJNH-KRWDZBQOSA-N 415.563 2.314 0 40 HEAB CNc1nc([C@@H]2CCCN2S(=O)(=O)c2ccc(OC)cc2)nc2c1CCN(C)C2 19707870 JYAZJNCAWLBQEI-SFHVURJKSA-N 417.535 2.041 0 40 HEAB Cc1cc2nc(CCNC(=O)CN3C(=O)NC4(CCC(C)CC4)C3=O)[nH]c2cc1C 19715374 WEFOEZMXVOFOOL-UHFFFAOYSA-N 411.506 2.339 0 40 HEAB COc1ccc(S(=O)(=O)Nc2cc3c(cc2C)n(C)c(=O)c(=O)n3C)cc1Cl 20853118 ITFQTPBGOSXGKN-UHFFFAOYSA-N 423.878 2.008 0 40 HEAB COc1ccc([C@H](CNS(=O)(=O)c2ccc(F)cc2)N2CCN(C)CC2)cc1 22794984 CSLHDJKUBBKKPT-FQEVSTJZSA-N 407.511 2.101 0 40 HEAB COc1ccc(NC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1OC 22805385 KWVOMFWUMWZLHL-UHFFFAOYSA-N 411.502 2.395 0 40 HEAB CCc1nc2sc([C@@H](c3ccc(OC)cc3)N3CCC(C(N)=O)CC3)c(O)n2n1 22853810 PKHQFFAUQURQPZ-MRXNPFEDSA-N 415.519 2.354 0 40 HEAB COc1cc(CCNC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)ccc1OC(F)F 24379914 VOPGUCHSDIBRCO-HUUCEWRRSA-N 422.428 2.297 0 40 HEAB CN(C[C@H]1COc2ccccc2O1)C(=O)CN1C(=O)COc2ccc(Cl)cc21 24663177 PWVNQPKYHVBBBJ-AWEZNQCLSA-N 402.834 2.364 0 40 HEAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(c3ccc(C(N)=O)cn3)CC2)cc1 32860082 NTMXUUNIUSHEFH-OAHLLOKOSA-N 402.520 2.205 0 40 HEAB O=S(=O)(NCCn1ncc2c(N3CCCC3)ncnc21)c1ccc(Cl)s1 35598417 PKNFVOYYQWLTCR-UHFFFAOYSA-N 412.928 2.120 0 40 HEAB CCOc1ccc(C[C@@H](CNC(=O)C2CCN(C(=O)C3CC3)CC2)C(=O)OC)cc1 48313542 ROMHFVQMHLHKBS-IBGZPJMESA-N 416.518 2.182 0 40 HEAB COc1ccc(-c2noc(-c3ccc(=O)n(CC(=O)NCc4ccco4)c3)n2)cc1 49005951 OZVVALKFDRWRKH-UHFFFAOYSA-N 406.398 2.483 0 40 HEAB COc1ccc2c(C)c(CC(=O)NCCc3nnc4ccccn34)c(=O)oc2c1OC 72325679 YOIAPCXNUSNYAB-UHFFFAOYSA-N 422.441 2.063 0 40 HEAB biogenic Cc1cc(CN2CCOCC2)oc1C(=O)N1CCC[C@@]2(C1)NC(=O)c1ccccc1N2 72347521 AJHDKLONLYTEFA-QHCPKHFHSA-N 424.501 2.208 0 40 HEAB Cn1cnc(S(=O)(=O)N2CC[C@H](c3cc(CCOc4cccc(F)c4)[nH]n3)C2)c1 72371765 VUYXWQWNIYAPQL-AWEZNQCLSA-N 419.482 2.082 0 40 HEAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)Nc1ccc(N2CCOCC2)cc1 79189001 BURHPLLWMVAPCY-LNLFQRSKSA-N 404.536 2.188 0 40 HEAB biogenic CN(C)c1cccc(C(=O)N2CC[C@@]3(C2)CN(c2cccc(F)c2)C(=O)CN3C)c1 96050264 ZRTYHBJVGBOKSL-HSZRJFAPSA-N 410.493 2.455 0 40 HEAB CCc1c(C)nc2cc([C@H]3CCCN(C(=O)CCn4nc(C)nc4C)C3)nn2c1O 100138419 SXMLYBVJSBOOEQ-INIZCTEOSA-N 411.510 2.310 0 40 HEAB O=C(CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)N1CCc2[nH]c3ccc(F)cc3c2C1 104213177 CQWNDXGVDUSZRS-HOTGVXAUSA-N 420.488 2.473 0 40 HEAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 223200947 MSSKIBXMCKDVGS-CQSZACIVSA-N 409.483 2.325 0 40 HEAB CCc1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1OCC(=O)OC 226687617 BWSXACUTZVWWHG-UHFFFAOYSA-N 418.515 2.312 0 40 HEAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12 245226927 SRVRPHAOSXXCGY-GBPOLFSSSA-N 421.405 2.105 0 40 HEAB O=C(CCS(=O)(=O)c1ccccc1)NC[C@H](c1ccco1)N1CCSCC1 253406199 UIEZILMGHLIQPL-QGZVFWFLSA-N 408.545 2.350 0 40 HEAB O=C1N(Cc2ccncc2)CCO[C@@]12CN(Cc1ccccn1)C[C@@H]2c1cccnc1 306141367 VTDSFOBHQAYXQL-ISKFKSNPSA-N 415.497 2.269 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1C(=O)NC1CCCC1 408709238 QMKVCYGPADCZKX-UHFFFAOYSA-N 409.442 2.343 0 40 HEAB COc1ccc(CCN2C(=O)[C@H](C(N)=O)[C@H]3C[C@@]2(C)Oc2ccccc23)cc1OC 524730624 PVKNLWFJCJEIOG-ITSWEJNFSA-N 410.470 2.473 0 40 HEAB biogenic Cc1nc(-c2ccc(S(=O)(=O)NCC3CCN([C@@H]4CCOC4)CC3)cc2)co1 575605267 CDAVFQPASPSLIV-GOSISDBHSA-N 405.520 2.429 0 40 HEAB O=C(c1ccc(Cl)cc1)N1CC[C@H](O)[C@@](O)(CNCc2cc(F)cc(F)c2)C1 585284331 JVXGWBLHIAFRQO-AZUAARDMSA-N 410.848 2.346 0 40 HEAB O=C1CN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CCN1c1cccnc1 675007977 ISIHCSCWYIEIOP-UHFFFAOYSA-N 401.366 2.018 0 40 HEAB COc1ccc(OC)c(C(=O)N2C[C@@H]3CN(c4nc(C)nc5c4CCC5)C[C@@H]3C2)c1 1888897547 REEIQIPMKICVAS-IYBDPMFKSA-N 408.502 2.499 0 40 HEAB Cc1cc(N2CCC(N(C)C3=NS(=O)(=O)c4ccccc43)CC2)n2nccc2n1 1888913887 JGWAFZKIBHTRTN-UHFFFAOYSA-N 410.503 2.087 0 40 HEAB Cc1[nH]c(=O)[nH]c(=O)c1CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1 2445709 PDUDBKAQMNRNBT-NSHDSACASA-N 411.484 2.269 0 40 HEAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCCCn3ccnc3)cc2)C1 3432379 WGGOVHOLYQXTNQ-IAGOWNOFSA-N 404.536 2.370 0 40 HEAB C[C@H]1C[C@@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)C1 4385499 SEVUNENTHZQWCK-GASCZTMLSA-N 413.497 2.099 0 40 HEAB CC(=O)Nc1sc2c(c1C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1)CCCC2 6022538 HDNUHRZJOBHFBG-UHFFFAOYSA-N 415.471 2.480 0 40 HEAB O=C(COc1cccc(N2CCCC2=O)c1)N1CCN(C(=O)c2cccs2)CC1 7064686 CIOBTPVKXHCVBD-UHFFFAOYSA-N 413.499 2.238 0 40 HEAB O=C(OCCOc1ccccc1F)c1ccc(S(=O)(=O)N2CCOCC2)cc1 7602518 DNIGJMVTTRHIFD-UHFFFAOYSA-N 409.435 2.082 0 40 HEAB O=C(COc1ccccc1Cl)N1CCN(S(=O)(=O)c2ccccc2F)CC1 7653385 RDUREHFLQGXCTB-UHFFFAOYSA-N 412.870 2.391 0 40 HEAB COC(=O)c1cc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc(C(=O)OC)c1 7969212 PBNHEZFTCOSABK-KRWDZBQOSA-N 410.426 2.247 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)/C=C/c2ccccc2F)CC1 8395775 WLQZPJOGELZIFX-CMDGGOBGSA-N 407.467 2.367 0 40 HEAB Cc1ccc(N2CCn3c2nn(CC(=O)Nc2cccc(C)c2C)c(=O)c3=O)cc1 8849640 KJGAWYYOJUHYDY-UHFFFAOYSA-N 405.458 2.121 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(C)c(NS(C)(=O)=O)c2)c1 10314234 XFBKYZOXTRCXNC-UHFFFAOYSA-N 420.443 2.192 0 40 HEAB CCCCn1c2c(=O)[nH]c(=O)n(C)c2n2c(-c3ccc(Br)cc3)nnc12 10963830 SIJUKAHZYXAPLA-UHFFFAOYSA-N 417.267 2.301 0 40 HEAB C[C@@H]1CN(c2ncnc3c2cnn3CCNC(=O)CCc2ccccc2)C[C@@H](C)O1 11665992 WCSWSNAJLJZGCQ-IAGOWNOFSA-N 408.506 2.189 0 40 HEAB C[C@@H]1CCc2c(sc3ncn(C4CCN(CC(=O)NC5CC5)CC4)c(=O)c23)C1 12145477 OJQQBWCHRADTSI-CYBMUJFWSA-N 400.548 2.498 0 40 HEAB COc1ccc(C(=O)O[C@@H](C)C(=O)NC2CC2)cc1S(=O)(=O)N1CCCCCC1 12984319 XWXOWLKGADGPLP-AWEZNQCLSA-N 424.519 2.084 0 40 HEAB CCn1nnc2c(SCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)ncnc21 13532270 WHQPHEWQJBXRIE-UHFFFAOYSA-N 417.926 2.336 0 40 HEAB C[C@]1(C(=O)Nc2cccc(N3CCCCS3(=O)=O)c2)CC(=O)N2C=CC=CC2=N1 19664574 JUNFJYFQQPWBJF-HXUWFJFHSA-N 414.487 2.028 0 40 HEAB CNc1nc([C@H]2CCCN(C(C)=O)C2)nc2c1CCN(C(=O)COc1ccccc1)C2 19708685 IVTOJEKDVULXFB-KRWDZBQOSA-N 423.517 2.208 0 40 HEAB O=C(NCc1nnc2n1CCCCC2)c1cc(N2CCOCC2)nc2ccccc12 19718094 VBUKWZJEIUZQDK-UHFFFAOYSA-N 406.490 2.319 0 40 HEAB CCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(CN(C)S(C)(=O)=O)o2)cc1 20450005 PWRNVYCUQXUEJJ-VAWYXSNFSA-N 406.460 2.500 0 40 HEAB COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCC(C(=O)O)CC3)C2=O)cc1 33536776 ILUMKTHIFSRIGA-GDNBJRDFSA-N 404.444 2.055 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CCN4CCCC[C@H]34)CC2)cc1 36390291 QHLWJFWZGGGMRU-WOJBJXKFSA-N 405.564 2.139 0 40 HEAB C[C@H]1CCCN(c2nnc(S[C@H](C)C(=O)N3CCNC3=O)n2Cc2ccco2)C1 36425603 NWOQARCEZPCKCV-UONOGXRCSA-N 418.523 2.188 0 40 HEAB CC[C@H](C)C(=O)O[C@H]1CC=CC2=C[C@@H](O)[C@H](C)[C@H](CC[C@H](O)C[C@@H](O)CC(=O)O)[C@H]21 67665318 HIZIJHNJVQOXLO-ZSYXSGPTSA-N 424.534 2.440 0 40 HEAB in-vitro COc1ccc(C(=O)N2CCN(C)CC2)cc1NC(=O)c1cnc2ccccc2n1 71835065 PFEWBGDVZNGSFW-UHFFFAOYSA-N 405.458 2.278 0 40 HEAB O=C(CN1CCC(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1)Nc1nccs1 72339746 FMGZIHHVMAKSEV-UHFFFAOYSA-N 400.460 2.007 0 40 HEAB O=C(c1cc(Br)ccc1-n1cnnn1)N1CC[C@@]2(O)CCCC[C@H]2C1 72405152 QHKLLTWFLFIIHP-SJCJKPOMSA-N 406.284 2.192 0 40 HEAB O=c1occ(CN2CCSCC2)c(O)c1CN1CCN(Cc2ccccc2)CC1 79480261 IGUSWAFXDBQJTH-UHFFFAOYSA-N 415.559 2.212 0 40 HEAB Cc1cn([C@@H]2C[C@@H](OCc3ccccc3)[C@H](CO)O2)c(=O)n(Cc2ccccc2)c1=O 85408814 RKOYLANGNVFKEY-FSSWDIPSSA-N 422.481 2.232 0 40 HEAB COc1ccc(SCC(=O)NN2C(=O)N[C@@](C)(c3cccc(OC)c3)C2=O)cc1 89917228 GAPIHNNEGBGYRD-FQEVSTJZSA-N 415.471 2.294 0 40 HEAB CN(C)c1ccc(C(=O)N2CC[C@]3(C2)CN(c2cccc(F)c2)C(=O)CN3C)cc1 96237956 RDZADRAGUAWUEW-QHCPKHFHSA-N 410.493 2.455 0 40 HEAB Cc1ccc(S(=O)(=O)N2CC[C@]3(CN(c4cccc(F)c4)C(=O)CN3C)C2)cc1 96237986 ZQNQWGVIKGZZKO-OAQYLSRUSA-N 417.506 2.246 0 40 HEAB Cn1ccnc1C1(O)C[C@@H]2CC[C@@H](C1)N2CC(=O)Nc1ccc(N2CCCC2)cc1 100128623 MOMOIDXILUHIFK-PMACEKPBSA-N 409.534 2.473 0 40 HEAB O=C(CN1C(=O)S/C(=C/c2ccc(Br)cc2)C1=O)N1CCOCC1 210852778 YUFYZRJCPUIUST-UKTHLTGXSA-N 411.277 2.344 0 40 HEAB Cc1ccc(OCCNC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)c(C)c1 224192723 WCZNOXDEEXZTBR-UHFFFAOYSA-N 405.520 2.355 0 40 HEAB O=C(c1c[nH]nc1[C@H]1CCCN(S(=O)(=O)c2ccc(F)c(F)c2)C1)N1CCCC1 257332217 XWGWDTUKNYFKOW-ZDUSSCGKSA-N 424.473 2.492 0 40 HEAB COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(Cc2ccc(C)cc2C)c1=O 1775977154 GMOXBLSNELCUBG-UHFFFAOYSA-N 416.437 2.394 0 40 HEAB COc1ccc(OCC(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1 3259045 KHEUOHNGOGCWFT-UHFFFAOYSA-N 400.431 2.093 0 40 HEAB COc1ccc(OC)c(C(=O)[C@@H]2[C@@H]3C(=O)NC(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)c1 4061641 DYBOMRGHBDPBGX-NMLBUPMWSA-N 404.422 2.185 0 40 HEAB biogenic CC1=C(C(=O)OC(C)(C)C)[C@@]2(C(=O)N1)C(C(=O)OC(C)C)=C(N)Oc1ccccc12 4517122 HXACLOGUOFYSRP-JOCHJYFZSA-N 414.458 2.184 0 40 HEAB Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)Nc2ccc3c(c2)OCCO3)n1 4853430 VOQAPAYXLVKBAL-UHFFFAOYSA-N 409.446 2.073 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N2C(=O)c3ccccc3S2(=O)=O)cc1 4940755 JEDBHYFTHZAXHM-GFCCVEGCSA-N 402.428 2.035 0 40 HEAB CC[C@H](C)NC(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O 6105426 FOKSTOXJGZPPSA-INIZCTEOSA-N 423.517 2.438 0 40 HEAB COc1cc(CN(C)C(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)ccc1OC(F)F 6111994 SNRACEPBETXKQL-WVMBZCLNSA-N 420.412 2.062 0 40 HEAB CCN1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)CC1 6953298 MBZJVLIDRFPTCO-UHFFFAOYSA-N 401.532 2.354 0 40 HEAB CN(CCOc1ccc(Br)cc1)C(=O)COc1ccc(C(N)=O)cc1 7467530 ULOZSSOBUWMVSE-UHFFFAOYSA-N 407.264 2.464 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCC[C@@H](C(N)=O)C1 7990743 ZFDYYIYKCPOSSL-CQSZACIVSA-N 419.478 2.272 0 40 HEAB CN(C(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2)[C@@H]1CCS(=O)(=O)C1 9725039 MTFPBLWGILTCQX-CYBMUJFWSA-N 421.496 2.110 0 40 HEAB O=C(Cn1cc(OCc2ccccc2F)c(=O)cc1CO)NCCc1ccccc1 12230997 MLJKQTPSSFZPPB-UHFFFAOYSA-N 410.445 2.418 0 40 HEAB Cc1ccc(CC(=O)N[C@@H](C)C(=O)N2Cc3ccccc3OC[C@H]2CN(C)C)cc1 12366233 NMGWCAXGKIQVFX-GHTZIAJQSA-N 409.530 2.394 0 40 HEAB CCOc1ccccc1N[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12632335 LCKFXOJACCLZFP-KRWDZBQOSA-N 417.531 2.419 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N=c3[nH]c4ccccc4[nH]3)CC2)cc1 13730817 IEEVKCBFRJEACU-UHFFFAOYSA-N 414.487 2.033 0 40 HEAB O[C@H](COCc1ccc2c(c1)OCO2)CSc1nnnn1-c1cccc(F)c1 14238339 PKFFRUXXOIJJDM-OAHLLOKOSA-N 404.423 2.200 0 40 HEAB COC[C@H](C)NC(=S)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 16268718 VMVTVDDYXJXYFS-ZDUSSCGKSA-N 401.554 2.191 0 40 HEAB CC(C)(CN1CCCCC1)NC(=O)c1cc(C2CC2)n([C@H]2CCS(=O)(=O)C2)n1 19661882 YEKNQJCUGQVOBA-INIZCTEOSA-N 408.568 2.114 0 40 HEAB CCCN1CCC2(CC1)NC(=O)N(CC1CCN(C(=O)c3ccccc3)CC1)C2=O 19700706 ITJAMFBTUQUCRT-UHFFFAOYSA-N 412.534 2.335 0 40 HEAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](C)CCCC(C)C)c2)CC1 20935742 SESHMDATKKBBTJ-QGZVFWFLSA-N 423.579 2.484 0 40 HEAB CCOC(=O)N1CCN([C@H](c2ccncc2)c2c(O)cc(C)n(CC)c2=O)CC1 22697511 ZUCQRRMRMWHFQA-LJQANCHMSA-N 400.479 2.141 0 40 HEAB CC(=O)Nc1ccc(OS(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc1 23148372 MBFQLPXRWKYXAB-UHFFFAOYSA-N 403.865 2.470 0 40 HEAB COC(=O)c1cccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 30946569 VBHPPNCRWLKWPA-MRXNPFEDSA-N 424.862 2.292 0 40 HEAB Cc1cc(N2CCN(C(=O)c3cccc(NS(C)(=O)=O)c3)CC2)nc(C(C)C)n1 31493594 LAWCXWGQANVWTI-UHFFFAOYSA-N 417.535 2.242 0 40 HEAB CC(C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(C(F)(F)F)cc1 32074401 LILMKBYXEXFSKA-KGLIPLIRSA-N 421.441 2.155 0 40 HEAB COc1ccccc1[C@H](NC(=O)c1ccc(N2CCOCC2)nc1)c1nccn1C 32882265 BOLMSEZNTCKNLG-FQEVSTJZSA-N 407.474 2.180 0 40 HEAB CCCCC[C@H](C)NC(=O)CSc1nnc(CCC(N)=O)n1C[C@H]1CCCO1 36713356 JXZJHCMTKMTBRV-LSDHHAIUSA-N 411.572 2.052 0 40 HEAB CC(=O)N[C@@H](CC(=O)NC1CCN(C(=O)c2ccncc2)CC1)c1cccs1 53351547 RBVJTYYVDNKYSO-KRWDZBQOSA-N 400.504 2.131 0 40 HEAB CC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccccn2)cc1 54092243 QJUZNQGYDZACPN-OALUTQOASA-N 422.572 2.108 0 40 HEAB CCOC(=O)[C@H]1CCCN(C(=O)Cn2c(-c3ccc(F)cc3)nc(C)cc2=O)C1 57522266 UWGDMERZEBGBPK-INIZCTEOSA-N 401.438 2.160 0 40 HEAB O=C(NC[C@@H]([C@@H]1CCOC1)N1CCOCC1)Nc1cccc(CN2CCCC2)c1 58297347 XWUFCHHOBGXQAD-CTNGQTDRSA-N 402.539 2.141 0 40 HEAB CCOC(=O)CN1CCCN(S(=O)(=O)N(CCC(C)C)CCC(C)C)CC1 60357547 RJJRMZNGMLYTMF-UHFFFAOYSA-N 405.605 2.196 0 40 HEAB CN(c1ccccc1)S(=O)(=O)c1cncc(Br)c1N1CCNCC1 72210864 IFSBPWWFESGLGR-UHFFFAOYSA-N 411.325 2.079 0 40 HEAB CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)N1CCn2c(CO)nnc2C1 72308804 XHTDOLVJGBORDJ-OAQYLSRUSA-N 407.474 2.365 0 40 HEAB O=S(=O)(c1ccc2nc(Cl)cnc2c1)N1CCN(Cc2ccccn2)CC1 79108354 ACQGJFQZIRLRCR-UHFFFAOYSA-N 403.895 2.185 0 40 HEAB COC(=O)[C@]1(C)CCN(c2cc(C)nc([C@H](C)N3CC[C@@](C)(C(=O)OC)C3)n2)C1 95452724 KCUYWGSOUPXUCI-IWMITWMQSA-N 404.511 2.120 0 40 HEAB COc1ccc(S(=O)(=O)N2CCn3cnc(COc4cccnc4)c3C2)cc1 96260205 KJMLIYNSYPYJPB-UHFFFAOYSA-N 400.460 2.070 0 40 HEAB NC1=NC(=O)[C@H]([C@]2(O)C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)S1 101505166 XDCMJIAGAMCDCL-KDOFPFPSSA-N 405.838 2.170 0 40 HEAB COC(OC)[C@@]12O[C@@H]3CC[C@@H]4[C@H]3[C@@H]1[C@@H]1[C@H]3[C@@H]2[C@H]2CC[C@@H]5O[C@](C(OC)OC)([C@@H]41)[C@H]3[C@@H]52 104288873 YFVHONRKYHJCFE-UZXHZTAVSA-N 418.530 2.303 0 40 HEAB O=C(O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 169293821 VZPXOKQZVUDPKV-VSZNYVQBSA-N 414.439 2.080 0 40 HEAB COc1ccc(CCCNC(=O)c2cccc(N(C)S(C)(=O)=O)c2)cc1OC 222421907 CIOJHRNBXWTULI-UHFFFAOYSA-N 406.504 2.462 0 40 HEAB COCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1 222729186 RIHKBGSZFLUCRO-KRWDZBQOSA-N 414.502 2.426 0 40 HEAB CC(C)C(=O)Nc1nnc(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)s1 222766281 VZRIYJIDUBCJGW-UHFFFAOYSA-N 409.493 2.060 0 40 HEAB COCCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCCC(=O)OC 223717803 CBJKJDAYQACGMV-RTBURBONSA-N 402.520 2.455 0 40 HEAB CN1CCN(S(=O)(=O)c2cccc(C(=O)NC(C)(C)Cc3ccccc3)c2)CC1 224243744 KFOUYZXOSBLJPF-UHFFFAOYSA-N 415.559 2.374 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC(=O)OC)c2ccc(OC)c(OC)c2)cc1 224588671 GNXUTWGGWCMRIV-UHFFFAOYSA-N 409.460 2.471 0 40 HEAB COc1ccc(Cl)cc1N(CC(=O)Nc1nnc(SC)s1)S(C)(=O)=O 224733788 OZAGDIMETNJOHY-UHFFFAOYSA-N 422.941 2.327 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)NCc1ccncc1 225210322 AJDWBCICZCERPY-UHFFFAOYSA-N 406.533 2.361 0 40 HEAB COc1cccc(Cc2cccc([C@@H]3CN(C(=O)Cn4nc(C)nc4C)CCO3)n2)c1 257293397 QPHWDOAIRRJWHK-QFIPXVFZSA-N 421.501 2.489 0 40 HEAB COc1ccc(CN(C)C(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)cc1 408622152 BCRFAWFKMYFSQK-UHFFFAOYSA-N 406.504 2.437 0 40 HEAB CCCCNC(=O)Cc1noc([C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)n1 518323893 CXKMPPYBFDDQLD-OAHLLOKOSA-N 406.508 2.097 0 40 HEAB CN(Cc1ccc(OCc2nccn2C)cc1)C[C@]1(O)CCN(c2ccccn2)C1 585270701 PHSJDQWKYCGHJF-HSZRJFAPSA-N 407.518 2.467 0 40 HEAB Cc1sc(=O)n(CC(=O)N2CCCS(=O)(=O)C[C@H]2C)c1-c1ccc(F)cc1 1538430961 CZPCVUUEDVMMMJ-GFCCVEGCSA-N 412.508 2.060 0 40 HEAB COc1ccc(CN2CCO[C@@]3(COCC(=O)N(c4ccccc4)C3)C2)cc1F 2037983681 CDGFJZVEBDVKLE-QFIPXVFZSA-N 400.450 2.469 0 40 HEAB COc1ccc(N(CC(=O)NCc2ccccc2Cl)S(C)(=O)=O)c(OC)c1 627959 PWMMDCYCUVZACX-UHFFFAOYSA-N 412.895 2.440 0 40 HEAB COc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2ccccn2)cc1 1362566 ZCZLDZVAODHQDP-UHFFFAOYSA-N 411.487 2.289 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)c1 3291068 BCUFMQKJINRJNV-UHFFFAOYSA-N 400.815 2.183 0 40 HEAB CCOC(=O)Cn1c(=O)c2c3c(sc2n(CCN2CCCC2)c1=O)CC[C@H](C)C3 6764633 JPPQYLLUOJLTJJ-AWEZNQCLSA-N 419.547 2.008 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c1 7728535 WSRHXEBHJANFET-OAHLLOKOSA-N 420.487 2.413 0 40 HEAB COc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2CC(=O)NC2CC2)cc1 8190464 HHKQLNMNWJTWPZ-IBGZPJMESA-N 408.458 2.130 0 40 HEAB O=C(NCc1cccnc1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1 8254141 MQIHTWHOIWUMTF-QFUCXCTJSA-N 418.501 2.073 0 40 HEAB biogenic,in-vitro CN(Cc1ccccc1)Cc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)N2CCCC2)nn1 8299103 FJZGBUWIVLRTSI-WWNPGLIZSA-N 422.577 2.243 0 40 HEAB biogenic,in-vitro O=C(CCNS(=O)(=O)c1ccccc1Cl)Nc1ccccc1N1CCOCC1 9217067 WZOFOXCQQJJJDW-UHFFFAOYSA-N 423.922 2.484 0 40 HEAB CNC(=O)NC(=O)[C@H](C)Sc1nnc(N2CCC(C)CC2)n1Cc1ccco1 11374429 ISUSDRPSBXSFPP-ZDUSSCGKSA-N 406.512 2.092 0 40 HEAB CC(C)Oc1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)cc1 11858315 GCEWGNSVBRRYST-UHFFFAOYSA-N 424.500 2.341 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCCCC4)nn3)CC2)cc1 12293114 FQZQCBFVYQJPQK-UHFFFAOYSA-N 401.536 2.286 0 40 HEAB CS(=O)(=O)NCCc1ccc(C(=O)NCc2ccc(Cn3cccn3)cc2)s1 12626557 YEXFHIJTCUMXAB-UHFFFAOYSA-N 418.544 2.015 0 40 HEAB Cc1ccc(O[C@H](C)C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1 16180051 QBHGJWMLPOJKJU-MRXNPFEDSA-N 412.515 2.176 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)cc1C 17638289 NGJBLZKCDOKJNI-QGZVFWFLSA-N 422.528 2.021 0 40 HEAB Cn1cc(-c2ccnc(N3CCCC3)n2)c([C@@H]2CCCN(C(=O)[C@@H]3CCCO3)C2)n1 19290112 MDXMDRMERKWPLM-APWZRJJASA-N 410.522 2.362 0 40 HEAB O=C1NC2(CCCC2)C(=O)N1CCCNS(=O)(=O)c1ccc2c(c1)CCCC2 19684790 NBGSNOOUZORYIE-UHFFFAOYSA-N 405.520 2.098 0 40 HEAB COC(=O)Cc1cc(=O)[nH]c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 19991937 XFZSCUPDYHBMOS-UHFFFAOYSA-N 418.497 2.397 0 40 HEAB CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@@H]1c1ccccc1 20283518 PTJPAGULZLVAHF-OAQYLSRUSA-N 421.501 2.075 0 40 HEAB Cc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(C)c(F)c2)N2CCN(C)CC2)cc1 22582871 CLWLDWOTUNLQGS-OAQYLSRUSA-N 412.509 2.486 0 40 HEAB CCc1nc2sc([C@@H](c3ccc(F)cc3)N3CCN(C(C)=O)CC3)c(O)n2n1 22855115 BXVPEMWZTPACOD-MRXNPFEDSA-N 403.483 2.451 0 40 HEAB CCOC(=O)C1=C(CSc2nnnn2CC)NC(=O)N[C@H]1c1ccc(Cl)cc1 24835046 VDQXOAUUEZVUSF-AWEZNQCLSA-N 422.898 2.310 0 40 HEAB COCCn1c(N)c(N(Cc2ccccc2)Cc2nc3ccccc3o2)c(=O)[nH]c1=O 31559441 FQOJBYHRFGQJAG-UHFFFAOYSA-N 421.457 2.113 0 40 HEAB CC[C@@H](C)[C@H](C(=O)OCc1cc(=O)n2ccccc2n1)N1C(=O)c2ccccc2C1=O 32747354 NOHGXIFXGIZXRP-JLTOFOAXSA-N 419.437 2.449 0 40 HEAB CC(=O)N1C[C@@H](C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)Oc2ccccc21 32808970 RYLZGNHFNNASQB-DJJJIMSYSA-N 402.472 2.081 0 40 HEAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)c2cn(Cc3ccccc3)nn2)c1C 32900451 RSIOQQVBGZBYAS-UHFFFAOYSA-N 413.503 2.446 0 40 HEAB Clc1cccc(N2CCN(Cc3nnnn3Cc3ccc4c(c3)OCO4)CC2)c1 35289853 GEDSGKIHUYRVKN-UHFFFAOYSA-N 412.881 2.426 0 40 HEAB CCOc1ccc(N2C(=O)CN(Cc3ccc(F)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 57738454 VAPXIRMJNMUIGK-UXHICEINSA-N 418.490 2.239 0 40 HEAB O=C1C[C@@H](N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C(=O)N1C1CC1 102616321 WDDLRIULEVENIV-CYBMUJFWSA-N 402.804 2.166 0 40 HEAB COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1cccs1)N1c3ccccc3C=C[C@H]21 103458156 CSEZIKXGSARMAM-NXWXRZEISA-N 408.479 2.463 0 40 HEAB CCN1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)CC1 113937059 OTYKUHUKRIZKGC-UHFFFAOYSA-N 405.495 2.185 0 40 HEAB Cc1ccc2c(c1)O[C@H](C(=O)NCCOc1ccc(Cl)cc1)CN2S(C)(=O)=O 224486429 GWZASZSTQXYIKQ-SFHVURJKSA-N 424.906 2.371 0 40 HEAB COC1(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2C1 225720158 CYZRUICMIBCKTG-UHFFFAOYSA-N 414.527 2.385 0 40 HEAB C[C@@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCCN3CCOCC3)n2)C1 225905988 ZMYINOLQOOAOJW-ZIAGYGMSSA-N 412.991 2.231 0 40 HEAB Cc1nnc(-c2ccc(C(=O)N3CCC[C@@H](CC(=O)NCCn4ccnc4)C3)cc2)o1 257279445 OGRWKRZVPIIECC-KRWDZBQOSA-N 422.489 2.300 0 40 HEAB c1ccc(Nc2ncnc3c2nnn3C[C@H]2CN(Cc3nccs3)CCO2)cc1 306123999 BCQOOSNYGAWSIM-OAHLLOKOSA-N 408.491 2.322 0 40 HEAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCC(C(N)=O)CC2)ccc1C 409409314 HHFJGZTYDFVLFX-UHFFFAOYSA-N 415.515 2.442 0 40 HEAB O=C(CCn1ccnc1)Nc1cccc(C(=O)N[C@@H]2CCN(c3ccccn3)C2)c1 511156354 OFOVIWJSRDNJMH-LJQANCHMSA-N 404.474 2.316 0 40 HEAB Cc1cncc(C(=O)NS(=O)(=O)c2cc3c(cc2C)NC(=O)[C@H](C(C)C)O3)c1 585280920 CSVJLGOSRIESHJ-KRWDZBQOSA-N 403.460 2.173 0 40 HEAB O=C1CN(S(=O)(=O)c2ccccc2F)CCN1c1ccnc(C(F)(F)F)c1 1775974008 VHXNLVBLBAUBKL-UHFFFAOYSA-N 403.357 2.277 0 40 HEAB Cc1nc2ccc(OCC3CCN(S(=O)(=O)c4cccnc4)CC3)nn2c1C 1888901271 RBKBAJKHWACNBD-UHFFFAOYSA-N 401.492 2.221 0 40 HEAB CC(C)n1c(N2C[C@H]3CN(S(=O)(=O)N4CCCC4)C[C@@H]3C2)nc2ccccc21 1888904252 JZDNLVHOBSIMOP-IRXDYDNUSA-N 403.552 2.326 0 40 HEAB CC(C)NC(=O)c1ccccc1NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O 640016 IMHWIYPIIIDIEY-UHFFFAOYSA-N 407.467 2.369 0 40 HEAB COc1cc(S(=O)(=O)N(Cc2ccco2)C2CCCC2)ccc1-n1cnnn1 934262 KNUQFSPQPIIPAL-UHFFFAOYSA-N 403.464 2.397 0 40 HEAB CC(C)OCCCNc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C 5054394 KABJLKRFFOEJTF-UHFFFAOYSA-N 419.913 2.362 0 40 HEAB O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 5212599 POQABTUVSDCLKV-UHFFFAOYSA-N 404.806 2.023 0 40 HEAB aggregator Cc1c(C(=O)COC(=O)CNC2=NS(=O)(=O)c3ccccc32)oc2ccccc12 6101336 RYEDFZJCWMVIPX-UHFFFAOYSA-N 412.423 2.206 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=S)N[C@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1 6844526 IBLVXLPQNQQXJF-DAYGRLMNSA-N 409.577 2.065 0 40 HEAB CCOC(=O)c1cnc(SCC(=O)c2ccc(N3CCCC3=O)cc2)nc1N 7371357 YKMAVIFAVSFXLZ-UHFFFAOYSA-N 400.460 2.337 0 40 HEAB CN(CC(=O)Nc1ccc(F)cc1)CC(=O)Nc1ccc(N2CCOCC2)cc1 7493928 GHUCQHTXNVRGED-UHFFFAOYSA-N 400.454 2.171 0 40 HEAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1ccccc1 8038318 CYPKOCFPOOXDNI-AWEZNQCLSA-N 415.833 2.015 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C)oc3C)CC2)cc1OC 8039788 HSWDUBHDIMGSES-UHFFFAOYSA-N 408.476 2.060 0 40 HEAB COC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc3c(c2)OCO3)cc1 8184056 JRKATTPPKANAEF-AWEZNQCLSA-N 420.487 2.001 0 40 HEAB C[C@H](Sc1nnc(CNC(=O)c2ccco2)n1C)c1nc2ccccc2c(=O)[nH]1 8881558 ALZMZVDOZQXQSB-NSHDSACASA-N 410.459 2.428 0 40 HEAB COc1cccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)c1 9857535 LMFOACGBVOVBFD-UHFFFAOYSA-N 424.848 2.337 0 40 HEAB O=C(O)CCCNS(=O)(=O)c1cc(Br)ccc1Br 11635147 TVTBOORYDRZNQS-UHFFFAOYSA-N 401.076 2.355 0 40 HEAB CC(=O)c1cccc(NC(=O)CSc2nnc(Cc3ccc(C)cc3)c(=O)n2N)c1 12347863 XOHWLHNUPKDIHS-UHFFFAOYSA-N 423.498 2.185 0 40 HEAB CN1CCN(S(=O)(=O)c2ccc(SCC(=O)c3ccc(F)cc3)nc2)CC1 12545385 LURBFGHSHPSKMA-UHFFFAOYSA-N 409.508 2.132 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCCN1CCCCC1 13670123 JPWAEFQGRPNCEU-UHFFFAOYSA-N 423.579 2.476 0 40 HEAB O=C(NCCCN1CCCC1=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 15421315 KQFYVLAWIIJZHS-UHFFFAOYSA-N 419.478 2.369 0 40 HEAB Cc1cccc(OCCNC(=O)[C@@H](NC2=NS(=O)(=O)c3ccccc32)C(C)C)c1 16233935 AOPCFTQZBSSUAK-IBGZPJMESA-N 415.515 2.253 0 40 HEAB N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H](C2=NS(=O)(=O)c3ccccc3N2)C1 19372748 QDRWXRSGPBOVRE-IRXDYDNUSA-N 412.515 2.008 0 40 HEAB CC[C@H](Oc1ccccc1OC)C(=O)N1CCN(c2ncc3c(n2)CCOC3)CC1 19499427 MQRBOLTUBUTTEO-SFHVURJKSA-N 412.490 2.064 0 40 HEAB Cc1ccc(=O)n(CC(=O)N2CCC(c3ccc(C(=O)NC4CCCC4)cn3)CC2)n1 19705877 RMVIKTAOABEDIR-UHFFFAOYSA-N 423.517 2.025 0 40 HEAB Cc1nn(-c2ccccc2)nc1C(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O 23945798 AABVYXCXNPCDHJ-JOCHJYFZSA-N 418.457 2.164 0 40 HEAB O=C([C@H]1CC(=O)N(c2ccccc2Br)C1)N1CCC2(CC1)OCCO2 24999172 RMXORXVPKFOULQ-ZDUSSCGKSA-N 409.280 2.168 0 40 HEAB O=C(Cn1nc2ccccn2c1=O)NCc1ccc(CN2CCc3ccccc32)cc1 27589938 DIYZYNKHLLGESJ-UHFFFAOYSA-N 413.481 2.375 0 40 HEAB O=C(CCN1C(=O)COc2ccccc21)OCc1cc(=O)n2cc(Cl)ccc2n1 28141130 CVIIXAKQSHKDFV-UHFFFAOYSA-N 413.817 2.207 0 40 HEAB Cc1nn(C)c2c(=O)n(C(C)C)c(N3CCN(C(=O)NC4CCCCC4)CC3)nc12 28556914 LPEMJSJYENWDCS-UHFFFAOYSA-N 415.542 2.184 0 40 HEAB C[C@H]1CN(c2ccc(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)cn2)C[C@H](C)O1 30038189 OHVHUWRCHSQXJB-KBPBESRZSA-N 404.492 2.319 0 40 HEAB O=C(Cc1ccccc1)N1CCC[C@@H](C(=O)N2CCN(Cc3ccncc3)CC2)C1 32816270 IUUSPIFOWUUJLA-JOCHJYFZSA-N 406.530 2.207 0 40 HEAB COc1ccc(-c2cc(COC(=O)c3cc(S(N)(=O)=O)ccc3OC)on2)cc1 32853819 RFWWHMMKYXOPOP-UHFFFAOYSA-N 418.427 2.363 0 40 HEAB COc1cccc(C(=O)COC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)c1 36783611 OEAVEEXNRGORBR-CYBMUJFWSA-N 403.456 2.446 0 40 HEAB NC(=O)N[C@@H](CC(=O)NC1CCN(C(=O)c2ccoc2)CC1)c1ccccc1Cl 36820790 QARUJEYGLBYVEW-KRWDZBQOSA-N 418.881 2.454 0 40 HEAB CCN1CCC[C@@H]1CN(Cc1ccncc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 40152874 YADLCPGEDYBKGZ-GOSISDBHSA-N 417.535 2.247 0 40 HEAB CCN(CC)C(=O)Cn1nc2c(-c3nc(-c4cccc(C)c4)no3)cccn2c1=O 57494721 DJHVGSOPTFLLDH-UHFFFAOYSA-N 406.446 2.390 0 40 HEAB CCc1nccn1CCC(=O)N1CCC2(CC1)C[C@]1(CO2)NC(=O)c2ccccc2N1 72325364 JXRHLCHVDRVDDX-HSZRJFAPSA-N 423.517 2.169 0 40 HEAB C[C@H](CC[S@](C)=O)NC(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1 79095865 JXYUCMJNUZJJAV-DLUDVSRJSA-N 401.554 2.140 0 40 HEAB CCOC(=O)CNC(=O)C1CCN(C(=O)c2ccc(CN(CC)C(C)C)cc2)CC1 89969256 ICGFNFVOENJUGS-UHFFFAOYSA-N 417.550 2.448 0 40 HEAB CC1(C)CC(=O)c2c(O)cc(OCC(=O)NCCCc3nnc4ccccn34)cc2O1 95479696 VVIJDBNTDPEGDL-UHFFFAOYSA-N 424.457 2.307 0 40 HEAB COCCn1c(SCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)nc2ncccc2c1=O 109001659 RHXPINJPOJTKCF-QBYUYEEZSA-N 416.547 2.471 0 40 HEAB Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1NS(C)(=O)=O 113942297 ARYZDEQFJUWCHH-UHFFFAOYSA-N 402.520 2.371 0 40 HEAB CCCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)CC)s1 224101222 OGAYMKJKFHTNBW-UHFFFAOYSA-N 411.509 2.217 0 40 HEAB CCc1ccc(OCCNC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)cc1 225165602 YRAGBCDLIDAHKJ-UHFFFAOYSA-N 408.495 2.345 0 40 HEAB COc1ccc2c(c1)[C@H](NS(=O)(=O)c1nnc(NC(C)=O)s1)CC(C)(C)O2 225358862 ASHYCCYRAAKNNZ-GFCCVEGCSA-N 412.493 2.086 0 40 HEAB S=C(NCCN1CCOCC1)Nc1nc(Cl)cc(N2Cc3ccccc3C2)n1 225906086 WKLRXTBMHZFOFE-UHFFFAOYSA-N 418.954 2.269 0 40 HEAB CN([C@H](C(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1)S(C)(=O)=O 260790449 DLWVSXVDEVHXKW-FQEVSTJZSA-N 415.515 2.062 0 40 HEAB O=C(NCc1ccncc1OC[C@@H]1CCOC1)N[C@@H](CO)Cc1c[nH]c2ccccc12 514116930 NYVUNGQPKNDWDM-VQIMIIECSA-N 424.501 2.381 0 40 HEAB Cc1nn(CCNS(=O)(=O)c2ccc3oc(=O)n(C)c3c2)c(C)c1-c1ccco1 575615568 QMIRLAFHTCJNRS-UHFFFAOYSA-N 416.459 2.183 0 40 HEAB COc1ccccc1CN(C)C[C@@]1(O)CN(C(=O)c2ccc(Cl)cc2)CC[C@@H]1O 585286119 VWCDFLFUTKUVCD-RBBKRZOGSA-N 418.921 2.419 0 40 HEAB O=C(CN1CCC[C@@](O)(COc2ccc(F)cc2)C1)Nc1ccc2c(c1)OCO2 2037916121 PETALOOCSNYBFN-NRFANRHFSA-N 402.422 2.399 0 40 HEAB O=S(=O)(c1cccc2nsnc12)N1C[C@@H]2[C@@H](CCC[C@]2(O)c2cccnc2)C1 2038041778 HVUAMTMTEXOMDL-OHNRDTAOSA-N 416.528 2.395 0 40 HEAB CCc1ccc(C(=O)N2CC[C@]3(CCc4nnc(C(=O)NCC5CC5)n4CC3)C2)cn1 2055793256 GXLXZADDWCRHOJ-QHCPKHFHSA-N 422.533 2.244 0 40 HEAB CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(N)c3C2=O)ccc1OC 1487821 BHJUWEUNUCJYER-OAHLLOKOSA-N 418.471 2.058 0 40 HEAB COC(=O)c1ccc(CNC(=O)COC(=O)/C=C/c2cccc(OC)c2OC)cc1 3268883 GVNYSJAIIXKXNP-VAWYXSNFSA-N 413.426 2.363 0 40 HEAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCC(C(N)=O)CC2)cc1 3323428 XIXFSGKUPZZOKJ-UHFFFAOYSA-N 424.501 2.473 0 40 HEAB CCn1nc(C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O 3361919 HTGWBWOJEGBCJF-UHFFFAOYSA-N 415.471 2.024 0 40 HEAB COCCn1c(C)cn2c3c(=O)n(Cc4cccc5ccccc45)c(=O)n(C)c3nc12 4251061 CCTGEQGPSYFNSH-UHFFFAOYSA-N 417.469 2.306 0 40 HEAB CCOCCCn1c(C)cn2c3c(=O)n(Cc4cccc(C)c4)c(=O)n(C)c3nc12 4370725 SLXBGBHBYNLMKE-UHFFFAOYSA-N 409.490 2.241 0 40 HEAB O=C(COC(=O)C1=NN(c2ccccc2)C(=O)CC1)Nc1ccc2c(c1)OCCO2 4563130 XSQKYHICSJZAND-UHFFFAOYSA-N 409.398 2.123 0 40 HEAB Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2nccs2)n1C 4814587 CNXKYRHPRWAREC-UHFFFAOYSA-N 402.505 2.492 0 40 HEAB CC(C)C[C@@H]1NC(=O)N(CC(=O)Nc2cccc(I)c2)C1=O 6077348 DEQGYTHBEHTUCO-LBPRGKRZSA-N 415.231 2.196 0 40 HEAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccccc2)N2N=CC=C[C@H]32)cc1 6186600 HQFCQSBECMNRGL-NCYKPQTJSA-N 413.433 2.486 0 40 HEAB COc1ccc(NC(=O)c2cc(Cl)c(OC)c(OC)c2)cc1S(N)(=O)=O 6983016 QVNUDCGXZCONSU-UHFFFAOYSA-N 400.840 2.266 0 40 HEAB CC[C@H](C)[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)C(=O)OC 7403644 DCIHDCNIYHHYDD-KBXCAEBGSA-N 410.536 2.487 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccccc2C)cc1 7940027 JUAGCKSEZOCZCA-UHFFFAOYSA-N 418.471 2.299 0 40 HEAB O=C(CCC1CCCC1)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 9569951 VCHZKSSEZXOGBV-UHFFFAOYSA-N 411.543 2.364 0 40 HEAB O=C(CSc1nc(=O)n(C[C@@H]2CCCO2)c2c1CCCC2)NCc1ccco1 10255490 HMRWAIBATBCVEP-HNNXBMFYSA-N 403.504 2.303 0 40 HEAB COc1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)N(C)C)cc1OC 10505521 YZICICTUBKWHGN-INIZCTEOSA-N 422.503 2.056 0 40 HEAB COc1ccc(C)cc1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N(C)C)ccc21 11689642 RDWRCUQNTJLPTE-UHFFFAOYSA-N 404.444 2.045 0 40 HEAB COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)NCCc1ccccc1 12004660 FBCXLKHJPKXDCO-UHFFFAOYSA-N 424.544 2.146 0 40 HEAB O=C(c1cc(C2CC2)n([C@H]2CCS(=O)(=O)C2)n1)N1CCN(c2ccccc2)CC1 12229813 CBWXYLGDEKQZML-SFHVURJKSA-N 414.531 2.083 0 40 HEAB Cc1ccn(CCC(=O)N2CCC[C@@H](c3ncc(Cl)cc3S(C)(=O)=O)C2)n1 12365281 CMUKCWPZBLSTPE-CQSZACIVSA-N 410.927 2.440 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@H](C(=O)O)C(C)C 12664461 BSXPESPJBOPAOJ-COXVUDFISA-N 415.494 2.206 0 40 HEAB biogenic Cc1cc(C)c(C)c(S(=O)(=O)NCCCN2C(=O)NC3(CCCC3)C2=O)c1C 12973625 CJBYTJVPEKKYCW-UHFFFAOYSA-N 407.536 2.453 0 40 HEAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCN(C/C=C/c2ccccc2)CC1 13688930 MRNJFCMLVXKFEP-LIRJPCNASA-N 407.514 2.185 0 40 HEAB COc1ccc(NC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)c(OC)c1 13689409 PWTNOSZXHSDKHN-CYBMUJFWSA-N 419.503 2.391 0 40 HEAB O=C(COc1ccc2c(c1)OCO2)NCCCn1nc(-c2ccccc2)ccc1=O 13800237 NQQUQRUFJMZVKO-UHFFFAOYSA-N 407.426 2.224 0 40 HEAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)c1c[nH]c2ccccc12 14128564 WRMDSSJUURTUSE-LBPRGKRZSA-N 404.517 2.249 0 40 HEAB Cc1ccc(C(=O)NCC(=O)OCc2cc(=O)n3nc(C(C)C)sc3n2)cc1 15733892 YRAMIQXYSDVGBG-UHFFFAOYSA-N 400.460 2.056 0 40 HEAB CN1CCN(S(=O)(=O)c2ccc(N(C)Cc3nc4ccccc4s3)nc2)CC1 18059795 YUJHCXJHKCQMQX-UHFFFAOYSA-N 417.560 2.264 0 40 HEAB O=C(C[C@@H]1CS(=O)(=O)C[C@@H]1CC(=O)NCc1ccccc1)NCc1ccccc1 18061311 FKNQJZYBHCIANV-BGYRXZFFSA-N 414.527 2.060 0 40 HEAB NC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CN(C(=O)c2ccncc2)CCO1 19331783 WQCWCYHOLQUDCA-QHCPKHFHSA-N 402.454 2.083 0 40 HEAB Cc1ccccc1N1C[C@@H](C(=O)NCCS(=O)(=O)c2ccc(F)cc2)CC1=O 19661669 MCKPATWRUYFQNL-HNNXBMFYSA-N 404.463 2.077 0 40 HEAB CNc1nc([C@H]2CCCN2S(=O)(=O)c2ccc(C)c(F)c2)nc2c1CCN(C)C2 19707285 YUTMOKUFEQLCRI-GOSISDBHSA-N 419.526 2.480 0 40 HEAB Cc1nc(C2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)nc2c1CCC(=O)N2C 19739335 ZJENHAPIZJKXIF-UHFFFAOYSA-N 422.485 2.485 0 40 HEAB O=C(NCC1(N2CCOCC2)CCCCC1)C1CCN(C(=O)c2ccco2)CC1 20938167 UUVMXFOKIWBPDR-UHFFFAOYSA-N 403.523 2.283 0 40 HEAB COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2Cl)N2CCOCC2)cc1 23107535 RNAWNOVSUYQSEK-LJQANCHMSA-N 417.893 2.477 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C(N)=O)c3)C2)s1 25387541 RRTARFIXLFTRED-AWEZNQCLSA-N 407.517 2.195 0 40 HEAB CCS(=O)(=O)N[C@H](CCSC)C(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1 31078829 KOJQMTKCJQTXHR-OAHLLOKOSA-N 415.581 2.214 0 40 HEAB CC(C)(C)NC(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2Cl)CC1 32754932 OYAHQTZEDPQWKW-UHFFFAOYSA-N 405.923 2.090 0 40 HEAB Cc1nc(-c2ccccc2NS(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)no1 32926293 RVDLSZCZPRKZQK-UHFFFAOYSA-N 422.488 2.096 0 40 HEAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccccn1 36584211 SBNUYFPHGYZBSJ-UYAOXDASSA-N 405.458 2.246 0 40 HEAB biogenic C[C@@H]1CN(Cc2ccccc2CNC(=O)c2cccnc2-n2cncn2)C[C@@H](C)O1 40121460 KNTCIARHNNBTRX-IAGOWNOFSA-N 406.490 2.202 0 40 HEAB Cc1ccc(OC[C@@H](C)NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 44853025 RYPSZWVYQQBODF-OXQOHEQNSA-N 418.515 2.496 0 40 HEAB CS(=O)(=O)N(CC(=O)NCc1ccc(-n2ccnc2)cc1)c1ccc(F)c(F)c1 44880241 XABBJMDMNOALDR-UHFFFAOYSA-N 420.441 2.233 0 40 HEAB Cc1ccc(N2C[C@@H](C(=O)N3CC(c4nc(-c5cnccn5)no4)C3)CC2=O)cc1C 49485359 VJXXUIMWENCBOK-HNNXBMFYSA-N 418.457 2.122 0 40 HEAB C[C@@H](CC1CCCCC1)N(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C 55104322 JJVBWQNCQPBHLA-AWEZNQCLSA-N 407.536 2.217 0 40 HEAB CCCc1nnc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc3n12 57522633 GDHXPNDNZATNPN-UHFFFAOYSA-N 405.414 2.364 0 40 HEAB CC(C)[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1)N1CCOCC1 58087680 BDAKPUORLKHREZ-TZIWHRDSSA-N 419.541 2.080 0 40 HEAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N[C@@H](C)c1cccc(NC(=O)c2ccccc2)c1 58310599 KQINRCWORMAUHS-AWEZNQCLSA-N 420.469 2.434 0 40 HEAB CCCCNC(=O)Cn1nc(C2CCN(C(=O)OC(C)(C)C)CC2)n(CC)c1=O 84744568 NDSCXBLZBLDPAF-UHFFFAOYSA-N 409.531 2.096 0 40 HEAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O 95951130 HIIFVUBLIVYCMP-UHFFFAOYSA-N 412.471 2.100 0 40 HEAB COC(=O)c1ccc(CS(=O)(=O)NCc2nc(-c3ccccc3C)no2)cc1 223637361 MGTJWUCYZNOMDV-UHFFFAOYSA-N 401.444 2.451 0 40 HEAB O=C(c1ccc(F)cc1Cl)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 224329564 WQGXAWGPXWMWCX-UHFFFAOYSA-N 405.861 2.068 0 40 HEAB O=C(N[C@H]1CCS(=O)(=O)C1)C1(Cc2cccc(-c3ccncc3)c2)CCOCC1 257307625 SZNQSXMYPTVEJY-FQEVSTJZSA-N 414.527 2.391 0 40 HEAB COCCN1C[C@]2(CCN(Cc3ccsc3)C2)Oc2ccccc2S1(=O)=O 306142603 XEHKVRCHMXEEOJ-LJQANCHMSA-N 408.545 2.422 0 40 HEAB CCOC(=O)c1ccc(NC(=O)C(=O)NCC(=O)Nc2ccccc2Cl)cc1 408550229 BSRVOJJECSIALP-UHFFFAOYSA-N 403.822 2.210 0 40 HEAB COc1ccc2c(c1)OC[C@@H]([C@@]1(O)C(=O)Nc3ccc(Br)cc31)C2=O 408566354 NRPLVVIYPDCVLW-FZKQIMNGSA-N 404.216 2.489 0 40 HEAB COc1ccccc1NS(=O)(=O)c1ccc(O[C@@H](C)C(=O)N2CCOCC2)cc1 408601753 HCKMQOFBJYZDSG-HNNXBMFYSA-N 420.487 2.122 0 40 HEAB CCOC(=O)c1c(NC(=O)N(C)[C@@H]2CCNC2=O)sc(C(=O)N(CC)CC)c1C 536255265 XZMOCRUHBDYKHV-GFCCVEGCSA-N 424.523 2.067 0 40 HEAB COc1cccc(CCNC[C@@]2(O)CCN(C(=O)c3ccc(Cl)cc3)C[C@@H]2O)c1 585283190 DBQSDSRYTUVSRZ-UNMCSNQZSA-N 418.921 2.119 0 40 HEAB COc1ccc(-c2c3c(nc4c2c(=O)n(C)c(=O)n4C)-c2ccccc2[C@H]3O)cc1 780608 RXMAIEJZPLBABY-HXUWFJFHSA-N 401.422 2.370 0 40 HEAB O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC[C@]2(O)CCCC[C@@H]2C1 2444012 OTQBTSQJTSZRGF-DYESRHJHSA-N 424.538 2.380 0 40 HEAB COC(=O)c1sc(NC(=O)CSc2nnc3ccccn23)c(C(=O)OC)c1C 2886886 YQMSORTZSFMSAJ-UHFFFAOYSA-N 420.472 2.403 0 40 HEAB COc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(O)c1 3447758 NSIJJGVSLZZNMU-UHFFFAOYSA-N 404.444 2.236 0 40 HEAB NS(=O)(=O)c1cc(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)ccc1Cl 3498053 KGDQTZFDJQSDRO-INIZCTEOSA-N 422.890 2.338 0 40 HEAB C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NCc2ccco2)C1=O 3593300 VWICJBBTFRVKRR-QGZVFWFLSA-N 406.236 2.126 0 40 HEAB COC(=O)[C@@H](CC(C)C)NC(=O)CSc1nnc2c3ccccc3n(C)c2n1 4117294 LDAKBOGAUUIQTO-CYBMUJFWSA-N 401.492 2.313 0 40 HEAB biogenic CCc1ccc(NC(=O)[C@H]2CC(=O)N=C(N3CCN(c4ccccc4F)CC3)N2)cc1 4914980 UNAXJNKSKBECJG-LJQANCHMSA-N 423.492 2.393 0 40 HEAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NCc2ccccc2Cl)C1=O 5450163 JWNJSTSMGZAIFH-HXUWFJFHSA-N 415.833 2.152 0 40 HEAB COc1ccc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1OC 6237295 RUVYFRABDWSOQX-XNTDXEJSSA-N 416.499 2.462 0 40 HEAB COc1ccc(CCNS(=O)(=O)NC(=O)c2cn(C)c3ccccc23)cc1OC 6668886 RIHPERWNNOMAHL-UHFFFAOYSA-N 417.487 2.002 0 40 HEAB Cc1ccc2nc(COC(=O)[C@H](NC(=O)Cc3ccccc3)C(C)C)cc(=O)n2c1 7983699 OHBYVYULAMWSQE-JOCHJYFZSA-N 407.470 2.430 0 40 HEAB O=C(CCn1[nH]c(=O)c2ccccc2c1=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 8135612 NYNHWKQFFMLGOV-GOSISDBHSA-N 421.453 2.215 0 40 HEAB CCc1ccc(OCC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 8938920 SZYXUEVKUJLXQM-UHFFFAOYSA-N 422.478 2.427 0 40 HEAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccc(F)c(F)c2)C1=O 9126105 PPMBMNUOZQVWCX-FQEVSTJZSA-N 417.368 2.142 0 40 HEAB Cc1cc(=O)n2c(n1)NC(N1CCN(c3ccccn3)CC1)=N[C@H]2[C@H]1CC=CCC1 9289591 JHDOQOYMUPSVDJ-FXAWDEMLSA-N 405.506 2.405 0 40 HEAB COc1ccc(CN2CCCN(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 10413566 XWTWARYHYRUIPO-UHFFFAOYSA-N 418.519 2.082 0 40 HEAB O=C(N[C@H](c1nccs1)C1CCN(C(=O)[C@H]2CCOC2)CC1)c1ccccn1 12365796 QEHHJDDPGLCWOX-RDJZCZTQSA-N 400.504 2.284 0 40 HEAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 12409031 CDRBFINKRNDMLI-JXFKEZNVSA-N 405.454 2.421 0 40 HEAB COCCNC(=O)CSc1ccccc1C(=O)OCC(=O)Nc1nc(C)cs1 12424204 UYAVRQHWTKRIDK-UHFFFAOYSA-N 423.516 2.102 0 40 HEAB CCn1cc(C(=O)NCC(C)C)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 13693295 HUOHGRZJAAINDS-UHFFFAOYSA-N 416.497 2.215 0 40 HEAB Cc1cccc(OC[C@@H](O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1 15346543 OGIHTBKBGXNYRO-VPFXQZGESA-N 416.543 2.353 0 40 HEAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1 16038324 PPVRHRLIQNOINA-LWYYNNOASA-N 419.412 2.431 0 40 HEAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ncccc21)Nc1ccccc1 17178991 PWDBYKKHJGTOHT-UHFFFAOYSA-N 400.438 2.440 0 40 HEAB C[C@@H](NC(=O)COC(=O)c1csc(S(N)(=O)=O)c1)c1cc2ccccc2o1 18388941 LALUESLQWDVAKT-SNVBAGLBSA-N 408.457 2.176 0 40 HEAB O=C(COC(=O)CCS(=O)(=O)c1ccccc1)Nc1cccc2nsnc12 19077167 LZZJCKUGOGKHKR-UHFFFAOYSA-N 405.457 2.037 0 40 HEAB CCN1CCC[C@@H]1CN(Cc1ccccn1)Cc1ccnc(N2CCN(C)CC2)n1 19527169 LALZLKQHKBADMQ-JOCHJYFZSA-N 409.582 2.110 0 40 HEAB O=C(C[C@H]1C(=O)NCCN1Cc1ccccc1F)Nc1cccc(-n2cccn2)c1 19661921 ZONOTGKWGSJCFY-FQEVSTJZSA-N 407.449 2.341 0 40 HEAB Cc1ccc([C@@H](CNC(=O)c2cnc3sc(C)cn3c2=O)N2CCOCC2)cc1 19717089 CCENAERGXZDQPF-GOSISDBHSA-N 412.515 2.176 0 40 HEAB COC[C@H](C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(C)c1 20009166 GZSRHDXBOSMQPC-LPHOPBHVSA-N 420.531 2.044 0 40 HEAB CCN(c1cc(OC)c(OC)cc1C(=O)NCc1ccccc1OC)S(C)(=O)=O 22252207 SPEAMPILJVTWRR-UHFFFAOYSA-N 422.503 2.428 0 40 HEAB Cc1nc2sc([C@H](c3ccc(F)c(F)c3)N3CCC(C(N)=O)CC3)c(O)n2n1 22627571 DGZMPXFHTWWINY-AWEZNQCLSA-N 407.446 2.370 0 40 HEAB O=C(NCCCN1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 25330087 VZGSUYWNKVKWOY-UHFFFAOYSA-N 421.494 2.079 0 40 HEAB C[C@H](NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)c1ccc(S(C)(=O)=O)cc1 30501820 RWRSTZGZWZWXEV-AWEZNQCLSA-N 422.528 2.256 0 40 HEAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCC(C(N)=O)CC4)cc3C2=O)c1 33002154 OLPGLEPYLWRIAG-UHFFFAOYSA-N 405.454 2.442 0 40 HEAB COc1ccccc1NC(=O)N1CCC(CNS(=O)(=O)c2cccnc2)CC1 43961980 NUHFQUJBXBILCC-UHFFFAOYSA-N 404.492 2.313 0 40 HEAB Cc1ccc(OCCNC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 44908979 NYAPSIMWBABIAX-LJQANCHMSA-N 404.488 2.107 0 40 HEAB C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)Cc1noc(C(C)(C)C)n1 46172020 XWOXXTMVYNAMTA-NSHDSACASA-N 409.464 2.080 0 40 HEAB CN1CCN(C(=O)CNC(=O)c2ccc(Br)o2)[C@@H](c2ccccc2)C1 48261254 KRTQFFKVMQSTNK-CQSZACIVSA-N 406.280 2.287 0 40 HEAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)Cc1ncc(C(=O)O)c(N2CCCC2)n1 49469108 XGUZJIGNNVAIJB-UHFFFAOYSA-N 424.910 2.390 0 40 HEAB O=C1N[C@]2(COC3(CCN(C(=O)[C@H]4CCCO4)CC3)C2)Nc2ccc(Cl)cc21 72325496 RHRDZTVLUPKMLQ-OXQOHEQNSA-N 405.882 2.152 0 40 HEAB CCCNC(=O)CCC(=O)N1CCN([C@H](C(=O)OC)c2cccc(Cl)c2)CC1 89960174 JXFQIQMLXWXUGW-IBGZPJMESA-N 409.914 2.005 0 40 HEAB CCN(CC)C(=O)[C@H]1Cn2ccnc2C2(CCN(C(=O)c3cccs3)CC2)O1 96036896 IVFHHXOHVBMDEM-OAHLLOKOSA-N 402.520 2.343 0 40 HEAB COc1ccc(Cn2nc(C)c(N3C(=O)[C@@H]4[C@@H]5CC[C@H](O5)[C@@H]4C3=O)c2C)cc1OC 102016474 OKUKLCFWJLYXDE-PBWTXFEYSA-N 411.458 2.232 0 40 HEAB O=C(CN1C(=O)S/C(=C/c2ccccc2Br)C1=O)N1CCOCC1 214278080 SBRXQZGQTHBWRR-UKTHLTGXSA-N 411.277 2.344 0 40 HEAB CCN(c1ccc(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1)S(C)(=O)=O 223859721 LIGOPKBGHPKFBG-AWEZNQCLSA-N 424.544 2.367 0 40 HEAB COc1ccc(CN2CCC(O)(c3csc(CN4CCN(C)CC4)n3)CC2)cc1 225471457 PVTYAZCSXMCNPE-UHFFFAOYSA-N 416.591 2.383 0 40 HEAB biogenic,in-vitro NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225550793 GTXZIXMSULIDBW-ZDUSSCGKSA-N 421.906 2.478 0 40 HEAB CN(C)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1 225820535 BGUWFDJXYRDNGD-UHFFFAOYSA-N 413.499 2.488 0 40 HEAB COc1cccc(S(=O)(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(N)=O)C2)c1 257331703 XTXHPVLZRCIRBI-LIRRHRJNSA-N 422.478 2.168 0 40 HEAB CS(=O)(=O)N1C[C@H](C(=O)NCCOc2ccc(Cl)cc2)Oc2ccccc21 260848594 NNACLLIOEZBGPQ-QGZVFWFLSA-N 410.879 2.062 0 40 HEAB COc1ccc(CCNC(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)cc1OC 408907812 SNBXDUIZAHXPPR-UHFFFAOYSA-N 420.531 2.446 0 40 HEAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC2CC2)cc1OC 408937226 NISCZOOVRAKITA-UHFFFAOYSA-N 418.515 2.216 0 40 HEAB CCN(Cc1cn(C)nn1)C(=O)[C@@H](NC(=O)c1ccc(OC)cc1)c1ccccc1 504246220 XZKPGWRMDBMKFZ-FQEVSTJZSA-N 407.474 2.344 0 40 HEAB CCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCN(C)[C@H](Cc3ccccc3)C2)c1C 551221794 RKDZIMBLMFMWPM-GOSISDBHSA-N 419.547 2.356 0 40 HEAB O=C(CCc1ccccc1)N1CC[C@](O)(CNCCc2ccc(Cl)cc2)[C@@H](O)C1 585285266 QEDYQAGLJCFFGI-GMAHTHKFSA-N 416.949 2.429 0 40 HEAB O=C([C@H]1CCS(=O)(=O)C1)N1CCC(c2nccc(-c3cccc(F)c3)n2)CC1 1557700069 WGFCKZBITNSWCG-INIZCTEOSA-N 403.479 2.423 0 40 HEAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)NC[C@H]3COc4ccccc4O3)ccc21 4078937 SKHOPFMMWPBSMR-INIZCTEOSA-N 414.483 2.104 0 40 HEAB COc1ccc2c3c([nH]c2c1)[C@H]1C[C@H]2[C@H](C[C@@H](O)[C@H](OC)[C@H]2C(=O)O)CN1CC3 4245692 JVHNBFFHWQQPLL-WOXROFTLSA-N 400.475 2.192 0 40 HEAB biogenic,in-vitro COc1ccc([C@@H]2C(C(N)=O)=C(C)N=C3N=C(c4ccc(F)cc4)NN32)cc1OC 4279578 IFMWRJUOPWAJQS-GOSISDBHSA-N 409.421 2.280 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2ccccc2)cc1C 4569160 JEYLDDXFCPTIGM-GOSISDBHSA-N 415.515 2.211 0 40 HEAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(C3CC3)n1C1CC1)n2C 5116319 VGAFMCUIQLNROK-UHFFFAOYSA-N 415.523 2.320 0 40 HEAB CCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)n(C)c2ccccc2c1=O 6511002 QBIKKFYOBKSCKS-UHFFFAOYSA-N 404.426 2.290 0 40 HEAB CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(C(=O)c2cccc(F)c2)CC1 6614431 XQROYERKXBDSOC-NRFANRHFSA-N 411.477 2.294 0 40 HEAB CCCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(C(C)(C)C)cc1 7262458 IVBWIOHELKNRRZ-INIZCTEOSA-N 419.547 2.143 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)COC(=O)CSC(=S)N1CCCC1 7561466 VVTSODATNUBURB-UHFFFAOYSA-N 410.517 2.459 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccc(C)c(F)c2)cc1 7728621 DNYJQAODQVSNOB-AWEZNQCLSA-N 408.451 2.291 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccc(C)cc3)CC2)cc1 8075102 GUEZPKYNSUOOMZ-UHFFFAOYSA-N 403.504 2.220 0 40 HEAB COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(OC)c2)cc1 8413693 ZADFSOKXMFABLU-UHFFFAOYSA-N 414.414 2.382 0 40 HEAB CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 8729454 RFBXYCUHFGFHCN-UHFFFAOYSA-N 406.460 2.412 0 40 HEAB O=C(Nc1nc2ccccc2[nH]1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9244744 OQCJAIYJMFPTDK-UHFFFAOYSA-N 420.878 2.490 0 40 HEAB C[C@H](Sc1nc(Cl)nc2[nH]cnc12)C(=O)N1CCN(c2ccccn2)CC1 9421519 PICSZARSEPRDMQ-NSHDSACASA-N 403.899 2.231 0 40 HEAB COC(=O)c1ccc(Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3ncccc32)o1 9660655 CMGNQQRUPXXDLF-UHFFFAOYSA-N 405.410 2.343 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCCN1CCCCCC1)c1ccccc1Cl 10111164 AFTLJKLIOYNODR-UHFFFAOYSA-N 401.960 2.488 0 40 HEAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCCc2ccc(OC)cc2)cc1C 10301206 WPHUHJZIMNFOCQ-UHFFFAOYSA-N 420.531 2.382 0 40 HEAB Cc1cccc(C(=O)N[C@H](C)C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c1 12787970 GSYQFWNXNJLLBL-HUUCEWRRSA-N 412.442 2.455 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccccc3F)CC2)cc1 12898052 KTPPABREJXZCBE-UHFFFAOYSA-N 412.508 2.266 0 40 HEAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CN1C(=O)c2ccccc2C1=O 12899502 WADKGYVOMZRVKP-UHFFFAOYSA-N 401.369 2.048 0 40 HEAB CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)cc1 12941107 GTSHBSUFYMHCTM-SFHVURJKSA-N 402.472 2.436 0 40 HEAB COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)c2cccc(NC(C)=O)c2)cc1 13040640 CEHDVNJGSZTPDT-ZDUSSCGKSA-N 405.476 2.211 0 40 HEAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1 13992627 LFXJTGDZLSXOEH-KRWDZBQOSA-N 417.531 2.337 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)c1 17637004 COLDHBHQFPFTGZ-QGZVFWFLSA-N 422.528 2.021 0 40 HEAB CNc1cc(CN(C)C(C)=O)nc([C@@H]2CCCN2S(=O)(=O)c2ccccc2)n1 19759241 RLTKTYKKYXRQAF-KRWDZBQOSA-N 403.508 2.022 0 40 HEAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccccn1)N(CCN1CCOCC1)C3=O 20308200 SVWALKJRCMJMHI-HXUWFJFHSA-N 405.454 2.374 0 40 HEAB CCOc1cccc(N(CC(=O)Nc2ccccc2C(=O)OC)S(C)(=O)=O)c1 22381663 LSDROGRWPGOCTC-UHFFFAOYSA-N 406.460 2.277 0 40 HEAB COc1ccc(CN2CCN(C(=O)c3cccc(NS(C)(=O)=O)c3)CC2)cc1F 23738672 ISNYIFDDTBTQAD-UHFFFAOYSA-N 421.494 2.164 0 40 HEAB COc1cc(OC)c(NC(=O)CN2CCN(Cc3cc(C)no3)CC2)cc1Cl 29153751 RLCMGMULRPMCBR-UHFFFAOYSA-N 408.886 2.410 0 40 HEAB COc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)cc1O 31811418 ROSFRHXSUMYUIU-MRXNPFEDSA-N 423.458 2.336 0 40 HEAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)OCc1nnnn1-c1ccccc1 32741568 INTQWCAZZYJFMN-UHFFFAOYSA-N 406.851 2.223 0 40 HEAB CS(=O)(=O)N1CCCN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)CC1 32909840 HCYXTYXRVLOALN-UHFFFAOYSA-N 410.499 2.404 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)N2C[C@@H](C)O[C@H](C)C2)ccc1C 36329875 JVUCHMAVBRTZSM-BRWVUGGUSA-N 411.568 2.462 0 40 HEAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)NCc1ccc(S(C)(=O)=O)cc1 46922288 HESVFKAGUUVNAK-MRXNPFEDSA-N 404.488 2.462 0 40 HEAB CNC(=O)[C@@H]1Cc2ccccc2CN1Cc1nc(COc2ccc(OC)cc2)no1 48289658 YFEQOFSRTKTXMX-IBGZPJMESA-N 408.458 2.330 0 40 HEAB COc1cc(-n2cnnn2)c(Cl)cc1C(=O)NCc1ccnc(-n2ccnc2C)c1 48333183 KQGNOYABLIWWTE-UHFFFAOYSA-N 424.852 2.143 0 40 HEAB CCN1C[C@H](CN(C)C(=O)c2ccc(S(=O)(=O)NC3CC3)o2)Oc2ccccc21 58297111 GJGIVDASKCVGSV-HNNXBMFYSA-N 419.503 2.080 0 40 HEAB O=C(O)c1ccn(-c2cccc(NC(=O)c3ccc(=O)n(-c4ccccc4)n3)c2)n1 95389887 POIGMTGKVGOMQK-UHFFFAOYSA-N 401.382 2.369 0 40 HEAB CCS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccnn2CC(C)C)c(OC)c1 95445267 RDUYWTOGFJOPMI-UHFFFAOYSA-N 416.525 2.110 0 40 HEAB CCN1CCn2c(-c3cnn(C)c3)cnc2C12CCN(C(=O)c1ccncc1)CC2 96263300 OZWPSYXOVYUOMR-UHFFFAOYSA-N 405.506 2.146 0 40 HEAB COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 105661800 DZOOMBZZZOKXKM-JQFCIGGWSA-N 410.492 2.148 0 40 HEAB Cc1ccc(C)c(OCCNC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)c1 224048040 XOXRQSCGTCBGGX-UHFFFAOYSA-N 408.495 2.399 0 40 HEAB COc1cccc2cc(C(=O)N[C@H](CN3C(=O)COC3=O)c3ccccc3)c(=O)oc12 225637354 XKPCPQOVHHUGFS-MRXNPFEDSA-N 422.393 2.252 0 40 HEAB COc1ccc(NC(=O)CNS(=O)(=O)c2ccc(OC)c(OC)c2)cc1Cl 409121185 WWUYMLYUTQIQHR-UHFFFAOYSA-N 414.867 2.283 0 40 HEAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N1C[C@H](C[C@@H]2COCC(=O)N2)c2ccccc21 577412623 ZXDMSLVEXJLFNA-LMGVVVSRSA-N 408.454 2.250 0 40 HEAB NC(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)C2Cc3ccccc3C2)CCO1 585282187 BJNBGWQEVPGPBH-QHCPKHFHSA-N 412.461 2.093 0 40 HEAB Cc1sccc1C(=O)N1CCN2C(=O)OC3(CN(c4ccc(F)cn4)C3)[C@@H]2C1 1549161061 JSCPUESPPQCBGB-HNNXBMFYSA-N 402.451 2.126 0 40 HEAB COc1ccc(C)c(NC(=O)CN2[C@H](C(N)=O)C[C@@H](N(C)C)[C@@H]2c2ccccc2)c1 1848354194 LHTGIZVQANPAHN-URVUXULASA-N 410.518 2.173 0 40 HEAB CC(C)c1ocnc1CN1CCN(c2ncnc3c2ncn3C[C@@H]2CCCO2)CC1 1888913951 DMRHFWSMWSUHAG-INIZCTEOSA-N 411.510 2.439 0 40 HEAB CN(c1ncccc1C(F)(F)F)[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1 1889179521 FQXAFFDMTLOCNW-GFCCVEGCSA-N 403.430 2.123 0 40 HEAB CCOc1ccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(OC)cc3)n2)cc1 812577 SAFUUDDRVFMIFD-UHFFFAOYSA-N 417.443 2.329 0 40 HEAB Cc1cc(C)cc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)c1 932517 NFAPRBOFJWBBFG-UHFFFAOYSA-N 415.519 2.362 0 40 HEAB COc1ccc(-n2nnnc2S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1 3516145 HTYYZBQLUBGYRO-GFCCVEGCSA-N 413.459 2.197 0 40 HEAB CCCCn1c(N)c(N(CC)C(=O)COc2ccc(Cl)cc2C)c(=O)[nH]c1=O 3528699 OOKMCJRWMSKMJA-UHFFFAOYSA-N 408.886 2.313 0 40 HEAB Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C)C(=O)NC(C)(C)C 4191581 VYLJYJHLSAPJNJ-NSHDSACASA-N 403.508 2.083 0 40 HEAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NC2CCCC2)c2ccccc21 4272486 DQOMVMKVQIJEMX-UHFFFAOYSA-N 419.547 2.342 0 40 HEAB C[C@H]1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)C1 4385789 VBMHMEBXXOOSFN-AWEZNQCLSA-N 415.925 2.367 0 40 HEAB CCOc1ccc(N2C[C@@H](C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2=O)cc1 4943354 QMDSPSCQZNFBKJ-INIZCTEOSA-N 411.458 2.016 0 40 HEAB COc1ccc(N2C[C@H](C(=O)N[C@H](C(=O)N3CCCCC3)C(C)C)CC2=O)cc1 5243891 NRKYAUBGWGPYSO-UZLBHIALSA-N 401.507 2.201 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)OCC(=O)N[C@H](C)c2cccs2)ccc1Cl 5878003 NOWQQMFVHBXWHD-SNVBAGLBSA-N 416.908 2.344 0 40 HEAB O=C(NCCc1c[nH]c2ccccc12)c1cccc(S(=O)(=O)N2CCOCC2)c1 6552469 FTRYSAOINVMKJO-UHFFFAOYSA-N 413.499 2.161 0 40 HEAB CS(=O)(=O)N1CCc2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc21 6766428 WTCULAKBZBGZNY-UHFFFAOYSA-N 403.479 2.110 0 40 HEAB O=C(COC(=O)C1(c2ccccc2)CCCC1)N(C1CC1)[C@H]1CCS(=O)(=O)C1 7114518 IELIXCOIJIFQAL-SFHVURJKSA-N 405.516 2.220 0 40 HEAB CCCCCCN1C(=O)[C@H]([C@@H]2OC(=O)c3c2ccc(OC)c3OC)C(=O)N=C1O 8743190 PKCLLYZKWMXFRS-HUUCEWRRSA-N 404.419 2.395 0 40 HEAB biogenic CC(=O)c1cc2c(cc1NC(=O)[C@H]1CC(=O)N(c3ccc4c(c3)OCCO4)C1)OCO2 9665118 KPMGLMOZVPEVFZ-ZDUSSCGKSA-N 424.409 2.381 0 40 HEAB O=C(/C=C/c1ccc2c(c1)OCO2)Nn1cnc2c(cnn2-c2ccccc2)c1=O 10251231 LSLUPZOHGDKQFL-VQHVLOKHSA-N 401.382 2.094 0 40 HEAB C[C@@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12780274 WJBCKLUPZOJGPC-HNNXBMFYSA-N 423.485 2.439 0 40 HEAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCN(c2ccccn2)CC1 13769596 NZBNZFKELSVEAK-UHFFFAOYSA-N 423.473 2.119 0 40 HEAB CCOc1cc([C@H](CS(C)(=O)=O)N2C(=O)c3cccc(N)c3C2=O)ccc1OC 13915274 BHJUWEUNUCJYER-HNNXBMFYSA-N 418.471 2.058 0 40 HEAB COc1ccc(C(=O)NCC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)cc1OC 18048659 WXZXAUXDNFZILO-OAHLLOKOSA-N 408.458 2.497 0 40 HEAB Cc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19077403 ICXMBTNSERRDHM-UHFFFAOYSA-N 402.501 2.146 0 40 HEAB Cc1nc([C@H]2CCCCN2C(=O)CN(C)C)ncc1C(=O)NCc1ccc(F)cc1 19764907 LKGIMGWMPXLLGI-LJQANCHMSA-N 413.497 2.469 0 40 HEAB CCN(CC(=O)NCc1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(C)c1 19929610 KNLBDAUMLUXSMG-UHFFFAOYSA-N 406.504 2.339 0 40 HEAB CCOC(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)cc1 20245548 KQSRDCDNCJPVOZ-UHFFFAOYSA-N 405.476 2.358 0 40 HEAB C[C@@H]1CCN(C(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)c2ccccc2S1 24585364 YLPLTVKMXUPRNS-CYBMUJFWSA-N 408.483 2.413 0 40 HEAB Cc1cc(N2CCN([C@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)nc(C(C)C)n1 27545825 RMQHSJWIORRMOA-OAHLLOKOSA-N 423.521 2.227 0 40 HEAB CC(=O)Nc1ccc(CNC(=O)[C@@H](C)NS(=O)(=O)c2cccc(Cl)c2)cc1 32901160 WMVRTOLHNPUHET-GFCCVEGCSA-N 409.895 2.282 0 40 HEAB C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccc(C(N)=O)cc1 33375912 QJVZOCICEKENKH-VIFPVBQESA-N 416.286 2.398 0 40 HEAB CC(C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1cc(Cl)ccc1Cl 36359325 PMBAVMFLLYDUGV-RISCZKNCSA-N 422.334 2.443 0 40 HEAB COC(=O)c1cc(S(N)(=O)=O)ccc1N1CCO[C@@H](c2ccc(Cl)cc2)C1 52489754 MCKMRLAWTILFKQ-QGZVFWFLSA-N 410.879 2.352 0 40 HEAB CCCn1c(=O)[nH]c(=O)c2c(C(=O)NC[C@H]3CCN(C(C)C)C3)cc(C(C)C)nc21 58049052 OCVYDRCJJJVZPA-OAHLLOKOSA-N 415.538 2.078 0 40 HEAB COCCN(CCOC)C(=O)c1cc(-c2cnc(N(C)C)nc2)cn1CC1CC1 96037659 GADOVNJMCHFCLG-UHFFFAOYSA-N 401.511 2.156 0 40 HEAB CC[C@@H](CO)NC(=O)c1ncn2c(C3CCN(C(=O)C4CCCC4)CC3)ccnc12 96267241 BAPIZPHOMZLGEX-KRWDZBQOSA-N 413.522 2.126 0 40 HEAB COc1ncc(C2(O)[C@@H]3CCC[C@@H]2CN(C(=O)c2cc(C(C)C)no2)C3)c(OC)n1 100729189 RVFNJKZVHYOBGU-ZIAGYGMSSA-N 416.478 2.365 0 40 HEAB CC(C)OC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 101003175 BGCYXUCMXXMRBQ-VFCLNGDNSA-N 408.454 2.243 0 40 HEAB COc1cccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 102081821 JRIJSVQXXXSODY-ZESOOZHZSA-N 411.454 2.253 0 40 HEAB COc1ccc(OC)c([C@@H](C)NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1 225094083 MNODAHYHNBQPQI-CYBMUJFWSA-N 418.471 2.397 0 40 HEAB CNC(=O)c1ccc(-c2cccc([C@@H]3CN(C(=O)c4oc(C)nc4C)CCO3)n2)cn1 257284319 PCFITWFDQNEMFV-IBGZPJMESA-N 421.457 2.322 0 40 HEAB CC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCn4cc(C(=O)O)ccc4=O)OCC[C@@]31C2 257297144 RGBYTIXTQYVRTJ-HRRYEWICSA-N 402.491 2.283 0 40 HEAB CN(Cc1cccc(CN2CCOCC2)c1)C[C@@]1(O)CCN(c2ccc(F)cn2)C1 257342594 ZPJODAOYNDBMBD-QHCPKHFHSA-N 414.525 2.126 0 40 HEAB COc1ccc(NC(=O)c2nnc3n2C[C@@H]2CN(C(=O)c4ccoc4C)C[C@@H]2C3)cc1 306141021 VJFFTEKZHQQLAN-GJZGRUSLSA-N 421.457 2.385 0 40 HEAB CCOc1cc(OCC)c(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1Br 408593467 PQKNVLBAESQWGM-IZZDOVSWSA-N 413.224 2.224 0 40 HEAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N[C@H](C)c1ccccc1 408623624 PDWYZRWIYCWLOT-QGZVFWFLSA-N 418.515 2.272 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)COC)c2ccccc2)cc1 408623795 ZFOZMSWICWPIMH-MRXNPFEDSA-N 406.504 2.432 0 40 HEAB CN1CCN(C(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)CC1 604406343 MVNSAHGQDUGOLP-QFIPXVFZSA-N 418.497 2.356 0 40 HEAB biogenic Cc1cc(C)n(-c2ccc(=O)n(CC3CN(C(=O)Cc4ccccc4Cl)C3)n2)n1 1775965500 AEKJZFZSZSTRCP-UHFFFAOYSA-N 411.893 2.400 0 40 HEAB Cc1cnc(CNC(=O)[C@H]2C[C@@H]3CCN(Cc4ccc(F)c(F)c4)C[C@H]3O2)cn1 2055730005 PKQLIABRNVKMPO-CWFSZBLJSA-N 402.445 2.359 0 40 HEAB COC(=O)c1c(NC(=O)Cc2ccccc2)sc(C(=O)N2CCOCC2)c1C 871346 PNEDHUODWNUCBV-UHFFFAOYSA-N 402.472 2.497 0 40 HEAB COc1ccc(NC(=O)CSc2nnnn2-c2ccc(OC)cc2OC)cc1 932174 JXPDXGXYUJTRPD-UHFFFAOYSA-N 401.448 2.419 0 40 HEAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@H]1c1ccccc1 2227471 GJZQWFUJWDYITH-PMACEKPBSA-N 406.486 2.215 0 40 HEAB CCCNC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 4216174 FZBIHHYXXWENFM-UHFFFAOYSA-N 418.563 2.338 0 40 HEAB CCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OC)[C@H]1c1ccc(C)cc1 4517170 NXTSJJGPEROZAG-AAEUAGOBSA-N 402.472 2.174 0 40 HEAB COCCN(Cc1cc2cc3c(cc2n2nnnc12)OCO3)C(=O)c1cccs1 4898759 NZEVMEDYWZXISV-UHFFFAOYSA-N 411.443 2.357 0 40 HEAB COc1cccc(OCC(=O)Nc2cc(N3CCCS3(=O)=O)ccc2OC)c1 5076017 BLHRPCNBAWSFHI-UHFFFAOYSA-N 406.460 2.261 0 40 HEAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccco1 6045331 YUURTFIKDRXKCG-UHFFFAOYSA-N 405.476 2.153 0 40 HEAB CCc1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2=O)cc1 6081885 WNEZGSWZTSOBEV-PBHICJAKSA-N 423.469 2.271 0 40 HEAB COc1ccccc1N1C[C@@H](C(=O)OCc2cc(=O)n3cc(C)ccc3n2)CC1=O 7976376 CECYFHLENDGTIF-HNNXBMFYSA-N 407.426 2.108 0 40 HEAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(F)c(F)c1 8196505 ULAHCVMGSAJFNP-UHFFFAOYSA-N 412.414 2.003 0 40 HEAB CCCCn1c(N)c(N(CC)CC(=O)N[C@@H](CC)c2ccc(C)cc2)c(=O)[nH]c1=O 9584810 PYPBGQOQPRPLSK-KRWDZBQOSA-N 415.538 2.321 0 40 HEAB O=C(COC(=O)CCc1ccc2c(c1)OCO2)Nc1ccccc1C(=O)NC1CC1 12451584 MRKZDILZUZDJGG-UHFFFAOYSA-N 410.426 2.422 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(C(=O)N(C)Cc2ccc(OC)c(F)c2)n(C)c1 12937660 SEEPXDPFWCDCPW-UHFFFAOYSA-N 411.499 2.476 0 40 HEAB COc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 14738340 CRWWLQURQJKZOL-HNNXBMFYSA-N 420.487 2.122 0 40 HEAB Cc1cc(C)n2nc(C(=O)Nc3c(C(=O)N4CCOCC4)oc4ccccc34)nc2n1 18948180 CSWNEDPEEHCPSO-UHFFFAOYSA-N 420.429 2.212 0 40 HEAB CC(=O)N1C[C@H](c2ccc(CN(C)C(=O)c3ccccn3)cc2)[C@@H](C(=O)N(C)C)C1 19698788 SAKJDJRGNJVLPD-UXHICEINSA-N 408.502 2.004 0 40 HEAB CNc1nc(C2CCN(C)CC2)nc2c1CCN(S(=O)(=O)c1ccccc1)C2 19710826 AAVVLKJTQATMMP-UHFFFAOYSA-N 401.536 2.075 0 40 HEAB Cn1c(=O)c2sccc2n2c(CCC(=O)NCCc3c[nH]c4ccccc34)nnc12 20132373 ZQSUWGISWLZZMW-UHFFFAOYSA-N 420.498 2.416 0 40 HEAB COc1ccccc1N1C[C@@H](C(=O)NCCNC(=O)c2cccc(Cl)c2)CC1=O 20722922 OXNJQASVEQMCCC-HNNXBMFYSA-N 415.877 2.248 0 40 HEAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)nc1 21588494 ULFJXGHDQJLBSO-UHFFFAOYSA-N 409.895 2.374 0 40 HEAB COCc1nc(N2CCN(c3ccccn3)CC2)[nH]c(=O)c1CCc1ccccc1 22448809 VKCGBZPVJADGGR-UHFFFAOYSA-N 405.502 2.423 0 40 HEAB CC[C@@H]1CCCCN1C(=O)[C@@H](C)OC(=O)c1ccccc1CN1C(=O)CNC1=O 23203772 BRYGGMXVTBWWBI-GDBMZVCRSA-N 401.463 2.075 0 40 HEAB O=S(=O)(/C=C/c1ccccc1)N1CCN(C[C@@H](O)COc2ccccc2F)CC1 25763910 NXIYZYDIEBOQBT-JVVYVMHDSA-N 420.506 2.184 0 40 HEAB O=C(NCCC(=O)N1CCc2ccccc2C1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 32093574 LKRLBMIQCUIJNF-GOSISDBHSA-N 409.461 2.270 0 40 HEAB C[C@H](OC(=O)[C@H]1COc2ccccc2C1)C(=O)c1ccc(NS(C)(=O)=O)cc1 32823870 OJXIYBZDUDCFAO-XJKSGUPXSA-N 403.456 2.424 0 40 HEAB C[C@H]1CCCC[C@@H]1NC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1 32862561 VBUXSLRXILEDNX-LPHOPBHVSA-N 409.552 2.227 0 40 HEAB O=C(CN1CCN(c2ccc(C(=O)N3CCCC3)cn2)CC1)Nc1ccc(F)cc1 32891754 HCQXUKNOISVDKO-UHFFFAOYSA-N 411.481 2.217 0 40 HEAB COc1ccc(Cc2nnc(NC(=O)[C@H](c3ccccc3)n3cnnn3)s2)cc1 36358935 XEWNTCTWCHVIJG-KRWDZBQOSA-N 407.459 2.352 0 40 HEAB COC(=O)[C@@H](CCSC)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(OC)cc1 36593747 WLRZVXYQBBVFJD-AEFFLSMTSA-N 418.519 2.370 0 40 HEAB biogenic C[C@H](OC(=O)Cc1n[nH]c2ccccc12)C(=O)N1CCN(Cc2ccccc2)CC1 48299536 YGPJTPCNXQGYBV-KRWDZBQOSA-N 406.486 2.382 0 40 HEAB CN(C)[C@@H](CNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1Cl 48314695 PESPLSMUJXKLGJ-KRWDZBQOSA-N 416.952 2.325 0 40 HEAB CCOc1ccc(N2C(=O)CN(Cc3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 55387455 LZHVTJKAJADMTK-VQTJNVASSA-N 400.500 2.100 0 40 HEAB CCCNC(=O)Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O 57504587 DVTFIBCFCFMHKH-UHFFFAOYSA-N 412.837 2.393 0 40 HEAB CCCn1cc(C(=O)N2CCC[C@@H]([C@H]3Nc4ccccc4S(=O)(=O)N3)C2)c(C)n1 72342548 JUZUMSMUYTZCOZ-BEFAXECRSA-N 417.535 2.184 0 40 HEAB Cc1ccc(-n2c(SCC(=O)N[C@H]3CCSC3=O)nnc2N2CCCC2)cc1 78879623 NULRWMAJRDIFBS-HNNXBMFYSA-N 417.560 2.416 0 40 HEAB Cc1ccnc(Nc2cc(NCCNS(=O)(=O)c3c(C)noc3C)nc(C)n2)c1 90607978 PQEJAUORCOMRPW-UHFFFAOYSA-N 417.495 2.227 0 40 HEAB COc1cc2nc(C)n(CC(=O)Nc3n[nH]c4cccc(F)c34)c(=O)c2cc1OC 95477731 VPJUYQDUHGORRB-UHFFFAOYSA-N 411.393 2.376 0 40 HEAB CN(C)c1ccc(C(=O)N2CCC3(CC2)C[C@@H](NC(=O)c2ccccn2)CO3)cc1 96221164 GSAKISQOZBUOIT-GOSISDBHSA-N 408.502 2.341 0 40 HEAB O=C(O)Cn1cc([C@@H](C(=O)O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccccc21 100792645 BSWHODCVYKHVQU-DFFLPILJSA-N 421.453 2.133 0 40 HEAB O=C(Cn1nnc2ccccc21)N1[C@@H]2CC[C@@H]1CC(S(=O)(=O)c1ccccc1)C2 101323012 HFMMZHLOBAOXKH-HZPDHXFCSA-N 410.499 2.427 0 40 HEAB COC(=O)c1cc(S(=O)(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)ccc1C 223888948 RTZDLAKVIGVFHI-ZDUSSCGKSA-N 411.501 2.225 0 40 HEAB O[C@H]1CN(Cc2ccc(OCCn3cccn3)cc2)C[C@@H]1N1CCC(F)(F)CC1 257320613 VXOPPRHTYANQLK-PMACEKPBSA-N 406.477 2.238 0 40 HEAB NC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNC(=O)CCn2cnnn2)CC1 257341463 ZKKVONXMSJPUII-HDJSIYSDSA-N 412.519 2.467 0 40 HEAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)N[C@@H](C)c3ccccc3)CC2=O)cc1 408652140 FKEVCSSGAGSPJU-YJBOKZPZSA-N 424.453 2.247 0 40 HEAB CCS(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c1ccc2c(c1)OCCO2 408703751 YBIWWWSVJGDSDE-UHFFFAOYSA-N 416.565 2.262 0 40 HEAB O=C(Cn1c(O)nc2ccccc2c1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 524734202 HGWDEMPBWFOQLI-UHFFFAOYSA-N 413.861 2.266 0 40 HEAB Nc1ncc2c(n1)CCN(C(=O)c1cc(N3CCCC3=O)cc(C(F)(F)F)c1)C2 555772712 XQZUXYMJYKYJLX-UHFFFAOYSA-N 405.380 2.403 0 40 HEAB O=C1Cn2cc(nn2)CN(CCCc2ccccc2)Cc2ccccc2OCCN1 643565394 DTFOSEFLBYZCGP-UHFFFAOYSA-N 405.502 2.422 0 40 HEAB CCCS(=O)(=O)Nc1cccc(C(=O)N[C@H]2CCN(C(=O)C3CCCC3)C2)c1 675572794 DRYRIOSAADCSRH-SFHVURJKSA-N 407.536 2.359 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@@H](O)c2ccc(-c3ccco3)o2)cc1 1775965896 OGGWWIITBTYAGJ-OAHLLOKOSA-N 404.444 2.253 0 40 HEAB Cc1noc(C)c1CC(=O)N1CCN(c2nc(O)c(F)c(-c3ccccc3)n2)CC1 1888914717 GMORLICRTRRWPE-UHFFFAOYSA-N 411.437 2.484 0 40 HEAB Cn1c(=O)c2c(nc(SCc3cccnc3)n2Cc2ccc(F)cc2)n(C)c1=O 1222982 GPISGNSHSLFUFB-UHFFFAOYSA-N 411.462 2.308 0 40 HEAB Cc1ccc(N2CN=c3s/c(=C4\C(=O)Nc5ccccc54)c(=O)n3C2)cc1Cl 2262999 XCWXIYOMTXAKRL-MSUUIHNZSA-N 410.886 2.078 0 40 HEAB Cc1nc2oc3c(N(C[C@@H](C)O)C[C@@H](C)O)ncnc3c2c2c1COC(C)(C)C2 2436931 XVOCAENNKPTHNL-VXGBXAGGSA-N 400.479 2.499 0 40 HEAB CC(C)(C)NC(=O)NC(=O)COC(=O)Cn1c(C(F)(F)F)nc2ccccc21 2617032 JCSMRKAYSPUUGB-UHFFFAOYSA-N 400.357 2.223 0 40 HEAB C[C@H](OC(=O)CN1C(=O)NC(C)(C)C1=O)C(=O)Nc1cccc(Cl)c1Cl 3258418 YZORFIBMUPDFQK-QMMMGPOBSA-N 402.234 2.194 0 40 HEAB CSCC[C@@H](C(=O)OCC(=O)N1CCCCCC1)N1C(=O)c2ccccc2C1=O 3297139 YMARKRRISUWAHR-KRWDZBQOSA-N 418.515 2.350 0 40 HEAB Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(F)cc1F 4816099 AKACBDCMCNBXHW-UHFFFAOYSA-N 407.402 2.347 0 40 HEAB O=C(CSc1nncn1-c1ccccc1F)N1CCN(C(=O)c2ccco2)CC1 4890967 VRGOMPOPBUMZHE-UHFFFAOYSA-N 415.450 2.076 0 40 HEAB COc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc2c1OCCO2 5350999 OHCRQZVSLVVQQB-LLVKDONJSA-N 401.371 2.379 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc3ccccc3n2)cc1 5626813 NOBRJPFUWUXUBF-UHFFFAOYSA-N 401.513 2.333 0 40 HEAB CCOc1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 5825378 LEZKSKRRQHQGAI-UHFFFAOYSA-N 406.460 2.131 0 40 HEAB COc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1S(N)(=O)=O 5884810 HERZYZQQKITRKU-UHFFFAOYSA-N 411.288 2.450 0 40 HEAB Cc1cc(C)cc(OCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)c1 6027429 WGJRBEIMQQCBTI-UHFFFAOYSA-N 402.422 2.462 0 40 HEAB Cc1ccc(N2C(=O)N(CC(=O)c3ccc(S(C)(=O)=O)cc3)C(=O)[C@H]2C)cc1 6653654 CZDKRYQQQDLUQH-CQSZACIVSA-N 400.456 2.439 0 40 HEAB COc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCCC[C@H]2CCO)C1=O 6660696 USTZJIIXMCRLNI-ZKMNFCBKSA-N 404.488 2.495 0 40 HEAB O=C(CCN1C(=O)COc2ccccc21)N1CCC(C(=O)N2CCCCCC2)CC1 6987533 SHNLWSMLCJWRGE-UHFFFAOYSA-N 413.518 2.443 0 40 HEAB COc1cccc(OC)c1C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1 9526215 HSXPSZBWERMNMD-UHFFFAOYSA-N 419.503 2.038 0 40 HEAB COC(=O)c1ccc(NCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 11125868 JXAILVANCKIPMK-GOSISDBHSA-N 402.472 2.105 0 40 HEAB CCCN1C(=O)N[C@@H](CCC(=O)N[C@H]2CC3(CCOCC3)Oc3ccccc32)C1=O 12087009 NLKGJVUOICQEOW-IRXDYDNUSA-N 415.490 2.286 0 40 HEAB C[C@@H](CC(=O)N1CCC(c2ncc(Cl)cc2S(C)(=O)=O)CC1)n1cncn1 12186893 URZBIBXXARFBGB-LBPRGKRZSA-N 411.915 2.087 0 40 HEAB C[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 12476537 WLPIBTUJFYNMFT-VIFPVBQESA-N 423.926 2.428 0 40 HEAB NC1=Nc2nc3cc4c(cc3n2[C@@H](c2cc3ccccc3[nH]c2=O)N1)OCCCO4 12552475 MDSBCFYNHNUERI-SFHVURJKSA-N 402.414 2.135 0 40 HEAB Cc1c(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cnn1-c1ccc(Cl)cc1 12946840 BIEOTWJLBCHOFE-UHFFFAOYSA-N 404.879 2.412 0 40 HEAB COC(=O)[C@@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 13000100 KLLCWMJNWKSGMU-CQSZACIVSA-N 424.906 2.209 0 40 HEAB Cc1cccc(C)c1NC(=O)Cn1c(CN2CCOCC2)nc2ccccc2c1=O 13062721 NVTMIOUPNUMBKD-UHFFFAOYSA-N 406.486 2.484 0 40 HEAB O=C(COC(=O)Cn1c(C(F)(F)F)nc2ccccc21)NC(=O)NC1CCCC1 13278607 YJFUZYLOUKVTBH-UHFFFAOYSA-N 412.368 2.367 0 40 HEAB COc1ccc(CCS(=O)(=O)Nc2ccc(CC(=O)N3CCOCC3)cc2)cc1 13849034 SQJMSXWIURYYQL-UHFFFAOYSA-N 418.515 2.081 0 40 HEAB Cc1ccc2c(c1)[C@@H](NC(=O)CCN1C(=O)NC(C)(C)C1=O)CC1(CCOCC1)O2 19219349 USNLODLNDIOJJP-INIZCTEOSA-N 415.490 2.205 0 40 HEAB Cc1ccnn1CCC(=O)N1CCC[C@H](c2ccnc3nc(C(F)(F)F)nn23)C1 19238439 PBOBAUARLRJGSC-ZDUSSCGKSA-N 407.400 2.444 0 40 HEAB CN(C)c1ncc(-c2cccc(F)c2)c([C@H]2CN(CC(=O)N3CCCC3)CCO2)n1 19694987 GYQSPNKDPODDDG-LJQANCHMSA-N 413.497 2.344 0 40 HEAB COc1cc(OC)c2cc(C(=O)N[C@@H](C)C(=O)N=c3[nH]c4ccccc4[nH]3)n(C)c2c1 20734968 XEUUJCSEEQKIAQ-LBPRGKRZSA-N 421.457 2.251 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nnc(C3CC3)s2)cc1 22738740 MWBRCEGROQFTRN-CQSZACIVSA-N 408.505 2.216 0 40 HEAB COc1ccc(N2C(=O)C[C@@H](N3CCN(Cc4cccs4)CC3)C2=O)cc1OC 22848425 LIECZJJHSNPXEJ-QGZVFWFLSA-N 415.515 2.215 0 40 HEAB CC(C)[C@@H](NC(=O)CN1CCN(CC(=O)N2CCCCC2)CC1)c1ccccc1 22849474 NOKOLKYBJWZSIG-HSZRJFAPSA-N 400.567 2.130 0 40 HEAB O=C1N[C@H](Cc2ccccc2)C(=O)N1CN1CCN(C/C=C/c2ccccc2)CC1 23257492 AEWDFKWOWKBCGE-JNKLARPZSA-N 404.514 2.438 0 40 HEAB NC(=O)Cn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1ccco1 23347931 AFCROWUMCHTVMP-UHFFFAOYSA-N 405.867 2.085 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)N[C@H](c2ccccc2F)c2nccn2C)c1 24364814 WLDMJNNTUMZLKS-QGZVFWFLSA-N 403.435 2.414 0 40 HEAB COC(=O)c1cc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)cc(C(=O)OC)c1 32127808 VFVAFULQMMHNEL-UHFFFAOYSA-N 416.411 2.115 0 40 HEAB CCC(CC)[C@H](CNS(=O)(=O)c1ccc2oc(=O)ccc2c1)N1CCOCC1 32808798 KCOGXDOEQRTIDO-SFHVURJKSA-N 408.520 2.208 0 40 HEAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)NCc1nnc2n1CCCCC2 32841620 OTAKHLJMRCTDDW-INIZCTEOSA-N 401.536 2.172 0 40 HEAB O=C(NC[C@H]([C@H]1CCOC1)N1CCOCC1)c1cc(F)cc(Br)c1 32930908 BMMDAWVFONXLKF-BLLLJJGKSA-N 401.276 2.055 0 40 HEAB CC(=O)Nc1cccc(-n2nnnc2S[C@H](C)c2nnnn2-c2ccccc2)c1 40127903 XJOIPOBTLKFADU-GFCCVEGCSA-N 407.463 2.450 0 40 HEAB CCOC(=O)c1cn[nH]c1S(=O)(=O)N(C)[C@@H](c1ccccc1)c1ccccn1 40135517 SRKIUOMJBKRAFD-KRWDZBQOSA-N 400.460 2.392 0 40 HEAB O=C(CN1CCN(c2ccc(Cl)cc2)C1=O)N1CCN(Cc2ccncc2)CC1 49382788 CSJIHUXHIZBLKD-UHFFFAOYSA-N 413.909 2.321 0 40 HEAB O=C(C1=NN(Cc2cccc(Cl)c2)c2ccccc2S1(=O)=O)N1CCOCC1 49402627 DBLKJQINXVJOOY-UHFFFAOYSA-N 419.890 2.306 0 40 HEAB CCN1C[C@H](CN(C)C(=O)c2cc(S(N)(=O)=O)ccc2C)Oc2ccccc21 65477928 HMRZQJDWFWOJSJ-HNNXBMFYSA-N 403.504 2.002 0 40 HEAB O=C1CN(CC(=O)N[C@H](c2ccccc2)c2ccc(Br)cc2)C(=O)N1 78871918 ZKQBFDMTXZPZMF-QGZVFWFLSA-N 402.248 2.207 0 40 HEAB O=C(CCC(=O)N1CCN(c2ccccn2)CC1)Nc1nnc(C(F)(F)F)s1 101147593 GJGGJRVJRKQQDU-UHFFFAOYSA-N 414.413 2.019 0 40 HEAB O=C(NCCCc1ccc(F)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 219989252 ZZJYUBDEOCAKQK-UHFFFAOYSA-N 406.479 2.209 0 40 HEAB CC(=O)Nc1nnc(S(=O)(=O)NCCSCc2ccccc2Cl)s1 224198393 KHYPYIAZYVDEIP-UHFFFAOYSA-N 406.942 2.362 0 40 HEAB COc1ccc(CN(C)C(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)cc1OC 225839560 XVSOBRBRQOCKBU-UHFFFAOYSA-N 422.503 2.137 0 40 HEAB CCc1noc(CCC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(N)=O)C2)n1 257268722 MMWUXMAJCTVLHH-BBRMVZONSA-N 420.897 2.390 0 40 HEAB Cc1cccc(N([C@H](C)C(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)c1 260903729 QANLRKMOYFBBQL-WBVHZDCISA-N 404.488 2.106 0 40 HEAB CCC/C=c1\sc2n(c1=O)C(C)=C(C(=O)OCC)[C@@H](c1ccc(O)c(OC)c1)N=2 408732450 RRCWTSHIRXNQTR-CTJNPYBDSA-N 416.499 2.373 0 40 HEAB O=C(CN1C(=O)S/C(=C/c2cccn2-c2ccc(O)cc2)C1=O)N1CCOCC1 409135678 QERJPHUMMDRLGE-SFQUDFHCSA-N 413.455 2.078 0 40 HEAB Cc1nc2ccccc2c(=O)n1CC1CCN(CC2CCS(=O)(=O)CC2)CC1 1888853156 CVASLXGITWKOOD-UHFFFAOYSA-N 403.548 2.242 0 40 HEAB CSc1ncc(Br)c(N2CCC[C@@H](C(=O)N3CCOCC3)C2)n1 1889116984 SNVGHIYMERISCO-LLVKDONJSA-N 401.330 2.036 0 40 HEAB Nc1nonc1C(=O)NCCNCc1ccc(-c2ccc(Br)cc2)o1 2436402 NXPYPQXLFSVYAT-UHFFFAOYSA-N 406.240 2.194 0 40 HEAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCc1nc2ccccc2s1 3380527 UZXSIVIJTDVULW-LLVKDONJSA-N 401.469 2.467 0 40 HEAB COc1cccc(C2=NN3C(=NC(C)=C(C(N)=O)[C@@H]3c3cccc(OC)c3OC)N2)c1 4279787 WSZIOIGUMMQHRW-SFHVURJKSA-N 421.457 2.149 0 40 HEAB COC(=O)c1ccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc3N2)cc1 4306514 IRVOOLNXRQKXCU-UHFFFAOYSA-N 405.457 2.315 0 40 HEAB COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(C)cc4)nc32)c(OC)c1 4518776 CFQZVDGRDCWDPK-UHFFFAOYSA-N 405.414 2.200 0 40 HEAB CCn1c(C)c(C)n2c3c(=O)n(CC(=O)c4ccc(Cl)cc4)c(=O)n(C)c3nc12 4912578 SSQGZSDWGKYQOC-UHFFFAOYSA-N 413.865 2.322 0 40 HEAB CC1=NN(C(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)[C@@](O)(C(F)(F)F)C1 6394841 AYVHHKWMBUNXIE-INIZCTEOSA-N 414.409 2.196 0 40 HEAB Cc1nn(S(=O)(=O)c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCCCC1 8611262 RRRKAKCROXRPKP-UHFFFAOYSA-N 401.485 2.051 0 40 HEAB Cc1sc2nc([C@H](C)OC(=O)CCCN3C(=O)NC(C)(C)C3=O)[nH]c(=O)c2c1C 8734800 SUKGSXOMVWZZMB-JTQLQIEISA-N 420.491 2.316 0 40 HEAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnnn1C1CCCC1)n2CC 9672209 GABDGGSGSKKSGT-UHFFFAOYSA-N 418.527 2.100 0 40 HEAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 11904492 RXARDIMRAXOWBF-UHFFFAOYSA-N 400.865 2.207 0 40 HEAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1cccc(F)c1 11998388 QFDUDDCKQDJEHI-UHFFFAOYSA-N 412.464 2.310 0 40 HEAB CS(=O)(=O)c1cnc(-c2ccncc2)nc1C1CCN(C(=O)c2ccncc2)CC1 12132962 HPLWRUCELGEPSD-UHFFFAOYSA-N 423.498 2.357 0 40 HEAB CC(C)N(C(=O)Cn1nc2c(cc1=O)CCc1nc(N3CCCCC3)ncc1-2)C(C)C 12220160 WIGULGGAQPUOSR-UHFFFAOYSA-N 424.549 2.435 0 40 HEAB CCCN(C(=O)Cn1c(C(F)(F)F)nc2ccccc21)[C@H]1CCS(=O)(=O)C1 12519906 OMNLBBPMFFHBGO-LBPRGKRZSA-N 403.426 2.481 0 40 HEAB CNC(=O)[C@@H]1CN(CC(=O)Nc2cc(OC)c(Cl)cc2OC)c2ccccc2O1 12735518 BOJQUSVIAXCABH-SFHVURJKSA-N 419.865 2.309 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)NC3CCCCCC3)CC2)c1 12868442 XVULHLAJCCPBBZ-UHFFFAOYSA-N 407.580 2.449 0 40 HEAB CNC(=O)NC(=O)[C@H](C)Sc1nnc(N2CCC[C@@H](C)C2)n1Cc1ccco1 13008416 DRDXPGXYIPXWQY-OLZOCXBDSA-N 406.512 2.092 0 40 HEAB CCCc1cc(=O)[nH]c(SCC(=O)N(C)CC(=O)Nc2ccccc2CC)n1 18193118 KEGXLSHDFMATSU-UHFFFAOYSA-N 402.520 2.474 0 40 HEAB O=C(COC[C@H]1CCCCO1)N1CCC(c2cc(C(F)F)n3ncnc3n2)CC1 19292078 BGETYADHJNHQCP-CQSZACIVSA-N 409.437 2.354 0 40 HEAB CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCN(S(=O)(=O)N(C)C)C3)cc2N1 19451395 NHMDKDYAACSHJD-SGMGOOAPSA-N 409.478 2.422 0 40 HEAB Cc1nc(N2CCC(C)CC2)ncc1C(=O)NCCS(=O)(=O)c1ccc(F)cc1 19714733 BCGJEUSQKDIYHZ-UHFFFAOYSA-N 420.510 2.364 0 40 HEAB NC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1 19868568 FAYOROLNSAHJQD-UHFFFAOYSA-N 419.478 2.105 0 40 HEAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccnc1)N(CCN1CCOCC1)C3=O 20308216 PMFHTWBNSFOBJP-FQEVSTJZSA-N 405.454 2.374 0 40 HEAB COc1ccc(CCC(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)cc1 23134465 JWAWYTMGMZKNNN-UHFFFAOYSA-N 424.480 2.087 0 40 HEAB COc1ccccc1N1CCN([C@H]2CC(=O)N(c3ccc(F)cc3F)C2=O)CC1 25460577 PBDIAXFGURKDCS-SFHVURJKSA-N 401.413 2.428 0 40 HEAB O=C(CCN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccccc1F 28878518 BQEVMEKCBCFAOD-HXUWFJFHSA-N 413.449 2.139 0 40 HEAB O=C(CN1CCN(C(=O)[C@H]2CCCO2)CC1)Nc1cc(C2CC2)nn1-c1ccccc1 29973936 WNGHRPCNAHUMKB-HXUWFJFHSA-N 423.517 2.011 0 40 HEAB O=C(CNC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1)NCc1ccco1 32423867 GGGRRJLMWJDQSA-UHFFFAOYSA-N 424.906 2.452 0 40 HEAB CN(C)CCn1c(SCC(=O)NCc2cccs2)nc2ccccc2c1=O 32747187 BJUDSZUMHCIMRJ-UHFFFAOYSA-N 402.545 2.428 0 40 HEAB Cc1c(C(=O)Nc2ccc(C(N)=O)cc2)sc2ncn(C[C@@H]3CCCO3)c(=O)c12 35673340 KVFIMOZHRWGOGP-AWEZNQCLSA-N 412.471 2.297 0 40 HEAB CN(CC(=O)NC[C@H](c1ccccc1)N1CCCC1)S(=O)(=O)c1ccc(F)cc1 36883724 BUXLGLVGBALSKF-HXUWFJFHSA-N 419.522 2.400 0 40 HEAB C[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(F)c(F)c1)CC(=O)N2 40390363 RNWJCUIFDKEVKX-JQWIXIFHSA-N 417.416 2.491 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4n3C)CC2)cc1OC 44443736 BWPXEDDYHHMKDQ-UHFFFAOYSA-N 416.503 2.101 0 40 HEAB Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCC(O)CC3)c(=O)[nH]c2c1C 57608412 DRTOAKUNGFRNDP-LJQANCHMSA-N 410.522 2.433 0 40 HEAB CS(=O)(=O)N1CCC[C@H](C(=O)NC2(c3ccc(Br)cc3)CC2)C1 58418882 IVMZAJAEOJSTFA-LBPRGKRZSA-N 401.326 2.226 0 40 HEAB COc1ccccc1CNC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(C)ccc2O1 64988553 OAUFZNWDORQSSK-IBGZPJMESA-N 404.488 2.237 0 40 HEAB CCCCS(=O)(=O)N1CCC(C(=O)N2C[C@@H](C)C(=O)Nc3ccccc32)CC1 78869217 OEBPMNRQBKEZRS-OAHLLOKOSA-N 407.536 2.450 0 40 HEAB CN1CCC[C@H]1C(=O)N1CCN(CCC(=O)Nc2cccc(Br)c2)CC1 83877871 OLMQEBSYORSISS-KRWDZBQOSA-N 423.355 2.016 0 40 HEAB COc1ccc(CCc2n[nH]c(NC(=O)Cn3cnc4sccc4c3=O)n2)cc1 95478150 KXAHARRAETTWQN-UHFFFAOYSA-N 410.459 2.009 0 40 HEAB COc1cc(CNC[C@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)cc2c1OCO2 95981110 YSJIUISDTNRJSJ-OALUTQOASA-N 409.486 2.112 0 40 HEAB O=C(Nc1ccc(F)cc1)N1CCN([C@H]2CCCN(C3CCOCC3)C2=O)CC1 95998830 CIWXJCCLYQAPGO-IBGZPJMESA-N 404.486 2.145 0 40 HEAB COC(=O)C[C@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1oc(C)cc(=O)c1O 96115609 PICYOKGFALPIKJ-CYBMUJFWSA-N 406.387 2.291 0 40 HEAB biogenic Cc1nn(C)c(C)c1S(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1 96121758 MQDROVFGJLCTAF-UHFFFAOYSA-N 400.508 2.151 0 40 HEAB CCN(c1ccc(C(=O)NCCN2CCCC2=O)cc1)S(=O)(=O)c1ccccc1 224367343 SENVLYQDAPXCHE-UHFFFAOYSA-N 415.515 2.254 0 40 HEAB COc1ccc(N([C@H](C)C(=O)Nc2nnc(SC)s2)S(C)(=O)=O)cc1 260843414 RMHRDWUGJUQUAV-SECBINFHSA-N 402.523 2.062 0 40 HEAB COCCN1C[C@]2(CCN(Cc3cccs3)C2)Oc2ccccc2S1(=O)=O 306129758 IMALMKBTGMRSID-LJQANCHMSA-N 408.545 2.422 0 40 HEAB O=C(NC1CCN(S(=O)(=O)C2CC2)CC1)C1(Cc2ccc(F)cc2)CCOCC1 551546892 WUJXIZFRNORMEE-UHFFFAOYSA-N 424.538 2.238 0 40 HEAB O=C1NC2(Cc3ccccc3C2)C(=O)N1[C@H]1CCc2nnc(-c3ccc(F)cc3)n2C1 583601765 SMLNAPOWPOCBGJ-SFHVURJKSA-N 417.444 2.488 0 40 HEAB Cc1cnnn1-c1ccc(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)cc1 1630943820 SLXKEKBCBHJGPC-UXHICEINSA-N 421.457 2.286 0 40 HEAB O=C(NC1CCOCC1)[C@@H]1CN(CC2CCOCC2)[C@H]2c3ccccc3OC[C@@H]12 1772595572 GWPGDJBCAZQIQY-URVUXULASA-N 400.519 2.390 0 40 HEAB O=S(=O)(c1ccc2c(c1)CCO2)N1CCC(COc2cc3c(nn2)CCC3)CC1 1775967278 KPMHAWHNRWRNAO-UHFFFAOYSA-N 415.515 2.380 0 40 HEAB Cc1cnc(OC[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)nc1 1775971363 ZCKAOABSOHGWBP-OAHLLOKOSA-N 405.476 2.036 0 40 HEAB CCC(CC)NC(=O)[C@H]1C[C@@]2(CO1)CN(c1cc(C(F)(F)F)ncn1)CCO2 2056225916 FMDWFVSIARJZJX-DYVFJYSZSA-N 402.417 2.165 0 40 HEAB COc1cc(OC)cc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC3)c1 3414845 SRUHISVJAYLRTJ-UHFFFAOYSA-N 405.501 2.480 0 40 HEAB COCCNC(=S)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@@H]1CCCO1 4133171 NSYDJWWUSZVOMU-KRWDZBQOSA-N 405.520 2.039 0 40 HEAB Cc1ccccc1-n1ncc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCO4)cnc21 4479032 NUYYSDGCFUXBBL-UHFFFAOYSA-N 403.398 2.258 0 40 HEAB COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc2c1OCO2 4702414 BHJYQXRYNDTLHD-CHHVJCJISA-N 409.398 2.264 0 40 HEAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2ccco2)cc1 5347193 YSICZDYRALHPBC-FQEVSTJZSA-N 407.426 2.427 0 40 HEAB COC(=O)c1cc(NS(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)cc(C(=O)OC)c1 5523158 KBQMINQOJNDOPK-JLTOFOAXSA-N 423.487 2.397 0 40 HEAB COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4cc(C)ccc4N(C)C3)C2=O)cc1 5750797 DPCPYMLDTQVWIE-QHCPKHFHSA-N 407.470 2.303 0 40 HEAB biogenic CC(C)OCCCNC(=O)CN(c1ccccc1Br)S(C)(=O)=O 6344592 RYJDPJIXUXOISR-UHFFFAOYSA-N 407.330 2.146 0 40 HEAB CCOc1cc(CNCCNC(=O)c2nonc2N)ccc1OCc1cccs1 7523777 WJAILHHUXXDHHL-UHFFFAOYSA-N 417.491 2.211 0 40 HEAB COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1nn(CC(C)C)c(=O)c2ccccc12 8277041 CJQWPVNJJPHUBL-LJQANCHMSA-N 423.469 2.272 0 40 HEAB COc1cccc(C(=O)Nn2cnc3c(cnn3-c3ccc(C)cc3)c2=O)c1OC 10251429 GFIFPXJXNISBKS-UHFFFAOYSA-N 405.414 2.292 0 40 HEAB O=C1CN(CCc2cccs2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 12002460 DUDJAHTUEYGCPO-IAGOWNOFSA-N 410.948 2.458 0 40 HEAB Cc1ccccc1CNC(=O)CN1CC[C@]2(CCC1=O)CNC(=O)c1ccccc1O2 12086600 GZLINNYCGBXAIQ-XMMPIXPASA-N 421.497 2.185 0 40 HEAB CCCc1ccc(C(=O)N2CCC(c3c(S(C)(=O)=O)cnc4ncnn34)CC2)o1 12144858 CHNAOSRQMPORRY-UHFFFAOYSA-N 417.491 2.093 0 40 HEAB COc1ccc(-c2csc(N3CCN(S(=O)(=O)N4CCCC4)CC3)n2)cc1 12371038 YBZYOJLFISBIQN-UHFFFAOYSA-N 408.549 2.281 0 40 HEAB C[C@@H]1C[C@@H](C)CN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1 12752922 YHYLFPLVUCMWAO-ZIAGYGMSSA-N 400.928 2.479 0 40 HEAB O=C(NCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 12889170 HKKLEXXGEDGVLU-UHFFFAOYSA-N 412.870 2.430 0 40 HEAB COc1cccc(OC)c1C(=O)NCCNC(=O)c1ccc(NC(=O)C2CC2)cc1 13854811 UJTHRSWSTXBKKI-UHFFFAOYSA-N 411.458 2.212 0 40 HEAB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 14240363 GNCSSHFMUIZAOP-JOCHJYFZSA-N 409.534 2.155 0 40 HEAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CNC(=O)NCc1ccc(F)cc1 14373852 QLGJUBJQGGAUJU-UHFFFAOYSA-N 406.845 2.375 0 40 HEAB Cc1cc(C(=O)N2CCC(O)(Cn3cnc4sc(C)c(C)c4c3=O)CC2)on1 19119673 UDDWXBZIGVSRSE-UHFFFAOYSA-N 402.476 2.039 0 40 HEAB CNC(=O)[C@@H]1CN(Cc2ccc(C)cc2OC)C[C@H]1c1ccnc(N2CCCC2)n1 19134131 FXPKLDINUUEWKB-RTBURBONSA-N 409.534 2.355 0 40 HEAB Cc1nc2ccc(C(=O)OCc3nnc4n(C)c(=O)c5ccccc5n34)cc2nc1C 19298426 VFTYTXSMLVTIMP-UHFFFAOYSA-N 414.425 2.498 0 40 HEAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@H]1c1nnc(-c2cccnc2)o1 19341401 NSODCKNPBPILDT-HNNXBMFYSA-N 414.443 2.429 0 40 HEAB CCN1CCC2(CC1)NC(=O)N([C@@H]1CCCN(C(=O)CC3CCCCC3)C1)C2=O 19699908 SVBPYDWUMQAPPV-GOSISDBHSA-N 404.555 2.354 0 40 HEAB COC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)cc1 20452805 WUJYDQPRCZXGSJ-UHFFFAOYSA-N 404.444 2.409 0 40 HEAB COc1ccc(CC(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN(C)CCN(C)C)C2)cc1 20462930 PBDBUJLHZLWLDB-PMACEKPBSA-N 419.566 2.061 0 40 HEAB biogenic,in-vitro COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)cc1 22515961 IAQQPZUFXVHWGQ-UHFFFAOYSA-N 414.505 2.191 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccsc2)N2CCN(C)CC2)cc1C 22766398 MBAQENQYUWQUBU-LJQANCHMSA-N 400.548 2.408 0 40 HEAB COc1ccc(C(=O)OCc2noc(-c3ccsc3)n2)cc1S(=O)(=O)N(C)C 22893966 DAZFKRANJHZQMA-UHFFFAOYSA-N 423.472 2.414 0 40 HEAB CCOc1cc2c(cc1CNC(=O)c1ccc(CN3C(=O)CNC3=O)cc1)O[C@H](C)C2 24319562 HLZXIMIETZWHQJ-CQSZACIVSA-N 423.469 2.391 0 40 HEAB O=C(Cc1coc(-c2ccccc2)n1)N1CCN(c2nnnn2-c2ccccc2)CC1 24777394 JEERYHVTMQVFJV-UHFFFAOYSA-N 415.457 2.209 0 40 HEAB Cc1cc(N2CCN(C(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)CC2)nc(C(C)C)n1 26556821 XWEZDCCHZIGQII-YWZLYKJASA-N 403.552 2.011 0 40 HEAB CC[C@H](C)C(=O)O[C@@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 27646890 TUZYXOIXSAXUGO-COTBSFPMSA-N 424.534 2.440 0 40 HEAB in-vitro CN(C)C1=NC(=O)[C@@H](CC(=O)Nc2ccc(I)cc2)S1 28757158 WVPZUVQSFQBOHG-SNVBAGLBSA-N 403.245 2.179 0 40 HEAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(S(=O)(=O)NC(C)(C)C)cc1 33028889 ZOIOBSAZXMAFPE-GOSISDBHSA-N 418.515 2.278 0 40 HEAB CSc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1 34850667 JUKKCNVYRJPHFK-UHFFFAOYSA-N 405.545 2.354 0 40 HEAB COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N[C@H](C)CO)cc3s2)cc1 36575584 OOFLCGMUKXZLDT-LLVKDONJSA-N 421.500 2.216 0 40 HEAB O=C(CNC(=O)c1c[nH]c2ccccc2c1=O)Nc1nc(-c2ccccn2)cs1 40145027 NWMRKPIIAQZIPT-UHFFFAOYSA-N 405.439 2.415 0 40 HEAB O=C(Nn1ccc2c(nnc3c(-c4ccc(F)cc4)cnn32)c1=O)c1ccncc1 40391514 BXRJOSHODSBUGN-UHFFFAOYSA-N 401.361 2.024 0 40 HEAB Cc1ccc(OCCN2C(=O)N[C@](C)(c3ccc(S(C)(=O)=O)cc3)C2=O)cc1 42181105 ZWHDYLMFTRFPGD-HXUWFJFHSA-N 402.472 2.245 0 40 HEAB O=C(Cn1cccc(S(=O)(=O)N2CCCCCC2)c1=O)Nc1ccc(F)cc1 49409251 AKXZFKMGVIMENA-UHFFFAOYSA-N 407.467 2.191 0 40 HEAB COc1ccc(-c2ccc(=O)n(CC(=O)Nc3nnc([C@H]4CCCO4)s3)n2)cc1 49550680 JTRFVCGCLLFPAU-OAHLLOKOSA-N 413.459 2.261 0 40 HEAB CCOC(=O)[C@H]1CCCN(C(=O)CN(C)C(=O)COc2ccc(F)cc2Cl)C1 58379851 DLUFJOLSYQLVCB-ZDUSSCGKSA-N 414.861 2.118 0 40 HEAB COC(=O)[C@](C)(NC(=O)c1cccc(N2C(=O)CCC2=O)c1)c1cc(F)ccc1F 60379689 MBSFKOHAWHBNPI-OAQYLSRUSA-N 416.380 2.436 0 40 HEAB Cc1nc(-c2cccc(F)c2)n(CC(=O)NCc2ccccc2F)c(=O)c1CCO 67316946 WMBCHRGDLUSUFB-UHFFFAOYSA-N 413.424 2.348 0 40 HEAB O=C(C[C@H](CN1CCN(Cc2ccccn2)CC1)C(=O)O)Nc1ccccc1F 71281131 HENRDWCWAKQWJJ-MRXNPFEDSA-N 400.454 2.068 0 40 HEAB COc1ccc(-c2cc(C(=O)N3CCN(CCc4ccncc4)CC3)n[nH]2)cc1OC 95477985 RRBJJJDHJGMKKD-UHFFFAOYSA-N 421.501 2.489 0 40 HEAB Cn1c(CCCNC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)nc2ccccc21 96222278 NKLPZXAILGSJGG-SFHVURJKSA-N 419.485 2.153 0 40 HEAB biogenic Cn1cnc2c(N3CCOCC3)nc(C3CCN(C(=O)c4ccncc4)CC3)cc21 96267120 UESYUBTWHISHMT-UHFFFAOYSA-N 406.490 2.220 0 40 HEAB Cn1c(=O)n2n(c1=O)C1(COC(c3ccccc3)c3ccccc3)[C@@H]3[C@H]4C2[C@H]2[C@@H]1[C@@H]2[C@H]43 101044825 QXZGEFKPNBLQFJ-ZIKFDYRQSA-N 413.477 2.156 0 40 HEAB O=C(O)c1cc(S(=O)(=O)NC[C@H]2CCCO2)ccc1NCCc1ccccc1 217633001 FGSQZSKLULMBHJ-MRXNPFEDSA-N 404.488 2.497 0 40 HEAB COc1cccc(N([C@@H](C)C(=O)NCCCN(C)c2ccccc2)S(C)(=O)=O)c1 220186908 WHAONKAHTLUCJJ-KRWDZBQOSA-N 419.547 2.492 0 40 HEAB COc1ccc(CCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1 223357097 MBYBMAODBZNAAO-UHFFFAOYSA-N 418.500 2.320 0 40 HEAB O=C(NC1CCN(c2cc(C(F)(F)F)ncn2)CC1)c1cnn(-c2ccccc2)n1 244909715 ASLSPAIPFMGPIW-UHFFFAOYSA-N 417.395 2.475 0 40 HEAB COc1ccc(S(=O)(=O)N2CC[C@@H](c3ncncc3-c3ccnc(N)c3)C2)cc1 257214787 CNKYOYHSNQWAII-OAHLLOKOSA-N 411.487 2.308 0 40 HEAB CNC(=O)[C@]1(c2ccccn2)CCCN(CC(=O)Nc2ccc(N3CCCC3)cc2)C1 257310910 UHDBWQNYBQWBJO-XMMPIXPASA-N 421.545 2.400 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)N[C@H](C)c2ccccc2OC)Oc2ccccc21 260811009 MBCMGDPPPRQEGR-AUUYWEPGSA-N 404.488 2.490 0 40 HEAB CN([C@H](C(=O)Nc1cccc(N2CCCC2=O)c1)c1ccccc1)S(C)(=O)=O 260815224 UJZFILVYUYOTDC-IBGZPJMESA-N 401.488 2.385 0 40 HEAB Cc1ccc(N2C[C@H]3Oc4ncccc4S(=O)(=O)N(Cc4ccccc4)[C@@H]3C2)nn1 306132475 LKISYQVVLKQURG-QZTJIDSGSA-N 423.498 2.021 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOC)Cc2ccccc2)cc1 408637311 ZYLBXVVQJWYDIB-UHFFFAOYSA-N 406.504 2.039 0 40 HEAB CCS(=O)(=O)N(CC(=O)N(C)Cc1ccc(OC)cc1)c1ccc2c(c1)OCO2 408706317 ZYMCMIOCRSVHLL-UHFFFAOYSA-N 420.487 2.239 0 40 HEAB C[C@H](NC[C@@H](O)CS(=O)(=O)c1cccs1)[C@H]1CCN(Cc2ccccc2)C1 508718122 IPHDRQAKTRDWMB-YTQUADARSA-N 408.589 2.383 0 40 HEAB O=C(Cn1ccc2ccccc21)N1CCC(N2CC(=O)N(CC(F)(F)F)C2=O)CC1 585148487 JRVHODHQUGIOPO-UHFFFAOYSA-N 422.407 2.459 0 40 HEAB CC[C@H]1Oc2ccc(S(=O)(=O)NC(=O)CCc3ccccc3F)cc2NC1=O 585281278 HRTGHCKIRIZNQR-MRXNPFEDSA-N 406.435 2.373 0 40 HEAB NC(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)CCc2ccccc2)CCO1 585285398 YEKUWXLSRMKIQH-JOCHJYFZSA-N 400.450 2.310 0 40 HEAB O=S(=O)(c1ccccc1OC(F)(F)F)N1C[C@@H]2CN(c3cnccn3)C[C@H]2C1 1888899369 NOGAOJRFAUCEGF-STQMWFEESA-N 414.409 2.132 0 40 HEAB Cc1ccc(F)c(-n2ccn(C[C@@H]3CC(=O)N(Cc4ccccc4)C3)c(=O)c2=O)c1 1889253754 MUDCWUXGNXCUNH-SFHVURJKSA-N 407.445 2.495 0 40 HEAB Cc1cc(N2CCC[C@@](O)(CNC(=O)c3ccc4c(c3)ncn4C(C)C)C2)ncn1 2037880017 KTVUHQQWXWUTEG-JOCHJYFZSA-N 408.506 2.477 0 40 HEAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC)cc3)CC2=O)cc1 993326 APLBFYSUVXLQGD-INIZCTEOSA-N 411.410 2.261 0 40 HEAB CC(=O)NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 3029548 DUVKPIGIBOYKLI-UHFFFAOYSA-N 402.291 2.435 0 40 HEAB CCOc1nc(NCc2ccco2)nc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)n1 4537833 IFQYVEIGGKZCNY-CABCVRRESA-N 408.462 2.261 0 40 HEAB O=C(CCc1ccccc1)N[C@]1(C(F)(F)F)N=C(O)N(Cc2cccnc2)C1=O 4698114 GFKXUGBSEDPGPB-SFHVURJKSA-N 406.364 2.345 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)c1C 5277629 MRJKJDSNVYNPSE-UHFFFAOYSA-N 413.474 2.314 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(F)cc1F 6230765 BCSFSWSKLQLFDK-UHFFFAOYSA-N 412.414 2.247 0 40 HEAB O=C1c2ccccc2S(=O)(=O)N1CCn1cc(C(F)(F)F)cc(Cl)c1=O 6787415 JSRDKKUAPBJOLT-UHFFFAOYSA-N 406.769 2.365 0 40 HEAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 7088392 XJYXFXWNZFXQKV-QFIPXVFZSA-N 406.442 2.219 0 40 HEAB Cn1cc(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c2ccccc21 8026804 VMPOOSRKTMUGIP-UHFFFAOYSA-N 401.463 2.464 0 40 HEAB COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC3)cc1OC 8053537 CBQPKKRNCYIKLG-UHFFFAOYSA-N 405.501 2.480 0 40 HEAB Cc1ccc(-n2nc(C)cc2NC(=O)CSc2nnnn2C[C@H]2CCCO2)cc1 8324903 RSUOIKPJIIUUDN-MRXNPFEDSA-N 413.507 2.385 0 40 HEAB CC(C)CN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)[C@H]1CCS(=O)(=O)C1 9144534 VGRVAOXMTYLIDR-NSHDSACASA-N 423.318 2.217 0 40 HEAB Cc1nn(CC(=O)NCc2ccco2)c(C)c1S(=O)(=O)N1CCc2ccccc21 9315354 FSLDEFHMQVAZDG-UHFFFAOYSA-N 414.487 2.161 0 40 HEAB CCOc1ccc(-n2nnc(C(=O)NCCc3ccc(OC)c(OC)c3)c2N)cc1 9484844 GEDKFKDNTHTHGF-UHFFFAOYSA-N 411.462 2.238 0 40 HEAB O=c1ccc(-c2cccnc2)nn1CCNS(=O)(=O)c1ccc(C(F)(F)F)cc1 11744000 OHIYRYUTZIMXCA-UHFFFAOYSA-N 424.404 2.303 0 40 HEAB COc1ccc(CCn2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(C)cc4)nc32)cc1 12145958 JZYDXCWSPAXIPO-UHFFFAOYSA-N 403.442 2.445 0 40 HEAB COc1ccc2c(c1)OC1(CCN(C(=O)Cn3nc(C)c(C)c3C)CC1)CNC2=O 12226112 OJVPLQRFJUSACV-UHFFFAOYSA-N 412.490 2.001 0 40 HEAB Cc1ccnc(NC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c2ccc(Cl)cc2)c1 12533863 JFUMJFAGZNOHKL-OAHLLOKOSA-N 409.895 2.215 0 40 HEAB COc1ccc(CCNC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)cc1 13689312 ZXVOQOKTGSJGOF-INIZCTEOSA-N 417.531 2.103 0 40 HEAB CS(=O)(=O)Nc1nc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2s1 13725884 FGEBRIVQIIBPGJ-UHFFFAOYSA-N 417.516 2.025 0 40 HEAB O=C(O)[C@@H](Cc1c[nH]cn1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 13777513 UCTABLVRAKRRDT-ODMWJAAVSA-N 413.433 2.298 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)C2CCCCC2)cc1 13855773 LZKPWAMXFMRMLD-UHFFFAOYSA-N 410.536 2.268 0 40 HEAB O=C(NC(=S)NCCCN1CCOCC1)c1cc(Br)ccc1Cl 16384346 SMCRVJRSBFCOEH-UHFFFAOYSA-N 420.760 2.429 0 40 HEAB COc1ccccc1NC(=O)[C@H]1CN(C(=O)Cc2ccccn2)Cc2cn(C)nc21 19696117 BENMPOGHMRWPCM-KRWDZBQOSA-N 405.458 2.131 0 40 HEAB NC(=O)c1[nH]c([C@H]2CCCN(CC(=O)Nc3nccs3)C2)nc1-c1ccccc1 19698908 RMRGUAMABHHPBH-AWEZNQCLSA-N 410.503 2.450 0 40 HEAB Cc1cc(C)cc(OCCNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 22480015 NWLUVEJVHMZEQG-UHFFFAOYSA-N 418.515 2.133 0 40 HEAB COc1ccc(S(=O)(=O)NCc2cccc(Cn3ccnc3)c2)cc1NC(C)=O 24687641 GJUNDPZAPDOQTK-UHFFFAOYSA-N 414.487 2.377 0 40 HEAB COc1ccc(S(=O)(=O)NCCCN2CCN(C)C[C@@H]2c2ccccc2)cc1 26873817 HHGXUKYMSBKWQY-OAQYLSRUSA-N 403.548 2.352 0 40 HEAB COc1ccccc1NC(=O)CCN1CCN(S(=O)(=O)Cc2ccccc2)CC1 31596886 ZMVXEEBTKXNFBF-UHFFFAOYSA-N 417.531 2.171 0 40 HEAB CC(C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(Cl)c(Cl)c1 32100232 WDTJWBDRUMOLPU-RISCZKNCSA-N 422.334 2.443 0 40 HEAB Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cc2c(cc1Cl)NC(=O)CO2 33194237 XEXFONLELRDOPC-UHFFFAOYSA-N 400.826 2.297 0 40 HEAB CN1[C@@H](CCC(=O)Nc2ccccc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccccc1 35442474 HBYCCWNJWBHDBV-XJUOHMSHSA-N 406.530 2.479 0 40 HEAB biogenic,in-vitro Cc1nc(S)sc1CC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)s1 40033936 VCZLUHDJEOUQEX-UHFFFAOYSA-N 417.603 2.445 0 40 HEAB O=C(CN1C[C@@H](O)[C@H](N2CCCC2)C1)N(CCc1ccccc1)Cc1cccs1 72308557 CHJKWUIGTDHSGX-FGZHOGPDSA-N 413.587 2.460 0 40 HEAB CCOc1ccc(NC(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c(C(N)=O)c1 72310351 VHHPTXOGBWWFPT-UHFFFAOYSA-N 400.826 2.130 0 40 HEAB CCc1cc(=O)n2nc(N3CCCN(Cc4noc(C(C)(C)C)n4)CC3)sc2n1 79048133 PKTUFAGLJGELRJ-UHFFFAOYSA-N 417.539 2.106 0 40 HEAB COc1ccc(Cc2nc(NC(=O)CCN3C(=O)CC4(CCCC4)C3=O)n[nH]2)cc1 79473393 CXLHDYRUFXEJOX-UHFFFAOYSA-N 411.462 2.052 0 40 HEAB O=C(NCC1CCOCC1)[C@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1 95476584 XKPHAXFCFXXGTM-LBPRGKRZSA-N 421.295 2.221 0 40 HEAB O=C(CCc1nnc2ccccn2c1=O)N1CCN(Cc2ccccc2Cl)CC1 96231958 CCDIQIOWFYGEER-UHFFFAOYSA-N 411.893 2.020 0 40 HEAB Cc1ccc2nc3c(cc(C(=O)N4CCN(Cc5ccccc5)CC4)n3C)c(=O)n2c1 96347418 DWYXIXYWDUPGBO-UHFFFAOYSA-N 415.497 2.453 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCCCN(C)c1ccccc1)O2 219401442 AQKMFCXRDMTUHM-HXUWFJFHSA-N 417.531 2.165 0 40 HEAB Cc1ccc(N(C)CCCNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 225091712 VDEBZGIKXACBBJ-UHFFFAOYSA-N 415.515 2.453 0 40 HEAB Cc1ccccc1NC(=O)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N(C1CC1)[C@H]3C(=O)NC(C)(C)C 245230128 LZADWEVCNDFKDJ-BBYNXYBVSA-N 423.513 2.161 0 40 HEAB CCN(CC)S(=O)(=O)N1CCO[C@H](c2ccc(Nc3nc(C)cc(C)n3)cn2)C1 257307222 SXRZALSQSOTUMB-SFHVURJKSA-N 420.539 2.192 0 40 HEAB c1ccc(Nc2ncnc3c2nnn3C[C@@H]2CN(Cc3ccccn3)CCO2)cc1 306126547 DYWCMOTXXVOHTC-SFHVURJKSA-N 402.462 2.261 0 40 HEAB O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCO 409002896 CEVJOWRREPHINI-UHFFFAOYSA-N 417.314 2.293 0 40 HEAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N(Cc1ccccc1)[C@H]1C=CS(=O)(=O)C1 575425748 IIIBXLPCCKZFAD-KRWDZBQOSA-N 421.496 2.195 0 40 HEAB Cc1ccc(C2(C(=O)N3CCC4(CC3)NC(=O)[C@@H]3CN(CC5CC5)C[C@@H]34)CC2)cc1 585106085 KOPTVLGXSBERSC-RTWAWAEBSA-N 407.558 2.476 0 40 HEAB COc1ccccc1CN[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1N1CCC(O)CC1 585262379 GGAUSEAYVQSLQV-AZOUXBGGSA-N 412.530 2.191 0 40 HEAB CCOc1ccc(CNC[C@]2(O)CN(C(=O)Cc3ccc(Cl)cc3)C[C@H]2O)cc1 585292146 XDFSKZTWTKFTSD-IRLDBZIGSA-N 418.921 2.005 0 40 HEAB CSC[C@@H](C(=O)N1CCN(c2ccccc2)CC1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 601570466 IHFWZSXFTPEPLW-OTWHNJEPSA-N 415.559 2.242 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(N(C)c3cc(C)ncn3)CC2)cc1 1775975538 JMMLOORTUPEINS-UHFFFAOYSA-N 403.508 2.033 0 40 HEAB O=C(COC(=O)CNS(=O)(=O)c1ccccc1)Nc1ccc(C(F)(F)F)cc1 2630536 JZNYNOZLSUEVAI-UHFFFAOYSA-N 416.377 2.166 0 40 HEAB C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)C1=O 3593475 XNHZSPYSSJJOFX-HXUWFJFHSA-N 412.833 2.092 0 40 HEAB O=C(NCc1ccc(Cl)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 3598121 SEXYFNFMBZPUTP-UHFFFAOYSA-N 412.870 2.430 0 40 HEAB O=C(NCc1ccco1)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 4143679 YERFUJOBKLUKGV-LBPRGKRZSA-N 406.489 2.001 0 40 HEAB O=C(N[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCN(C(=O)c2ccco2)CC1 4374279 QFFRQNZBPQPFPI-OAHLLOKOSA-N 416.865 2.206 0 40 HEAB COc1ccc(CNC(=O)CSc2nnc(-c3cccc(F)c3)n2N)cc1OC 4876628 KHVHQECVKDFLHT-UHFFFAOYSA-N 417.466 2.224 0 40 HEAB Cc1c(C(=O)O[C@H](C)C(=O)NCc2ccco2)sc2nc3n(c(=O)c12)CCC3 5246777 NUAYWGYHTVEZOI-LLVKDONJSA-N 401.444 2.167 0 40 HEAB O=S(=O)(c1ccc(NC[C@H](c2ccco2)N2CCCCC2)nc1)N1CCOCC1 8063501 ZVZUUAKFKKQPBL-GOSISDBHSA-N 420.535 2.335 0 40 HEAB CCOC(=O)c1cccc(NS(=O)(=O)c2c(C)nc3sc(C)cn3c2=O)c1 8589488 DHJZGXIHBUFJAF-UHFFFAOYSA-N 407.473 2.350 0 40 HEAB O=C(Cc1cccs1)NCCn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21 9016720 NHHDJTVQZLUQIF-UHFFFAOYSA-N 411.462 2.201 0 40 HEAB CC(C)C[C@H](NC(=O)N1CC(O)=Nc2ccccc21)C(=O)N[C@H](C(=O)O)C(C)C 9058912 LVCIHWDSZSUXFR-YOEHRIQHSA-N 404.467 2.444 0 40 HEAB biogenic Fc1cnc(NN=Cc2cc3c(cc2Br)OCO3)nc1N1CCOCC1 9236011 HMMGKNIBUFHGJP-UHFFFAOYSA-N 424.230 2.390 0 40 HEAB CS(=O)(=O)c1cccnc1[C@H]1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1 12132515 TWJKRLVUEDTRGY-HNNXBMFYSA-N 402.472 2.276 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3COc4ccccc4C3)CC2)cc1 12745168 ROEDZVQFIBUYQG-GOSISDBHSA-N 400.500 2.079 0 40 HEAB CC(C)c1ccc(C(=O)N2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)cc1 12891515 DJAQVWXDJFLZMZ-UHFFFAOYSA-N 419.481 2.391 0 40 HEAB CC(C)(C)OC(=O)NCC1CCC(C(=O)N2CCN(c3ncccn3)CC2)CC1 13731389 ADKHGJLQGYFXMI-UHFFFAOYSA-N 403.527 2.456 0 40 HEAB COc1ccc(CCNC(=O)c2ccc(=O)n(Cc3ccc(F)cc3)n2)cc1OC 16848163 OFCQRADBVTXMFY-UHFFFAOYSA-N 411.433 2.420 0 40 HEAB CCCNC(=O)CN1C(=O)N2CCCN=C2c2cnn(-c3ccccc3Cl)c21 19503641 SPFDUBKCGNVHOC-UHFFFAOYSA-N 400.870 2.444 0 40 HEAB COCCOc1cccc(CN2CCc3[nH]c(-c4ccncc4)nc(=O)c3CC2)c1 19593809 XGXNXSJKZRIFKJ-UHFFFAOYSA-N 406.486 2.458 0 40 HEAB CNc1cc(CN(C)C(=O)COc2ccccc2F)nc([C@@H]2CCCN2C(C)=O)n1 19759886 QTQJBMJUSLIBMM-KRWDZBQOSA-N 415.469 2.378 0 40 HEAB CCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 20566500 ILADSGPWFWVNAD-CMCWBKRRSA-N 419.481 2.155 0 40 HEAB COCc1nc(N2CCN(C(=O)c3ccco3)CC2)[nH]c(=O)c1Cc1ccccc1 22448600 JVKQSOVWUPTKSE-UHFFFAOYSA-N 408.458 2.063 0 40 HEAB Cc1ccc(NC(=O)CN2CCN([C@H](C)C(=O)NCc3ccc(F)cc3)CC2)cc1 22915790 GOGGEBRKRDWKOA-GOSISDBHSA-N 412.509 2.395 0 40 HEAB COC(=O)C1CCN(C(=O)Cc2cc(O)nc(SCc3ccccc3)n2)CC1 23137927 IBKMLVVZMFQKTC-UHFFFAOYSA-N 401.488 2.429 0 40 HEAB COc1ccc(CN2CCN(C(=O)CCNC(=O)c3ccc(F)cc3F)CC2)cc1 24208268 PXPKPMMPPHRUDB-UHFFFAOYSA-N 417.456 2.438 0 40 HEAB O=C(CN1C(=O)C(=O)N(Cc2cccs2)C1=O)Nc1cccc(Br)c1 32814361 NCBZMMCOQADRNP-UHFFFAOYSA-N 422.260 2.440 0 40 HEAB Cc1ccc(OC[C@H](O)CN2CCC(NS(=O)(=O)c3ccccc3)CC2)c(C)c1 32900881 FBZZWNOSHPCWKG-HXUWFJFHSA-N 418.559 2.486 0 40 HEAB O=C(CNS(=O)(=O)c1ccc(Cl)s1)N1CCO[C@H](c2ccccc2)C1 35594966 YCJUIQLQVXJTIT-ZDUSSCGKSA-N 400.909 2.280 0 40 HEAB COCCNS(=O)(=O)c1ccc(C)c(C(=O)N(C)CCOc2ccccc2F)c1 36625042 YPTDUNURCVXLKF-UHFFFAOYSA-N 424.494 2.210 0 40 HEAB O=C1C[C@@H](c2cc(Cl)ccc2OCC(=O)NCc2ccccc2)N2N=CNC2=N1 38190238 LEPXNPBXKYJWFA-INIZCTEOSA-N 411.849 2.211 0 40 HEAB Cc1cc(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)c(C)n1Cc1ccccn1 40091078 IFKJKRNHUXIBMO-UHFFFAOYSA-N 404.474 2.132 0 40 HEAB Cc1nc(-c2cccc(Cl)c2Cl)sc1C(=O)NCC(=O)NCC(=O)O 40283662 HBNIFRNAFMUBRB-UHFFFAOYSA-N 402.259 2.356 0 40 HEAB Cn1cc(C(=O)NCC2CCN(C(=O)Cc3ccc(OC(F)F)cc3)CC2)cn1 58209222 CZJKSHVKCOMSQG-UHFFFAOYSA-N 406.433 2.233 0 40 HEAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N[C@H]1CCN(C2CC2)C1 60061267 JKVZUNURVFLIHJ-SFHVURJKSA-N 405.564 2.147 0 40 HEAB Cc1cc(C(=O)N2CCC[C@@H](S(=O)(=O)NC3CCCC3)C2)c2c(C)noc2n1 96005357 MJISYXYCDZSEMX-OAHLLOKOSA-N 406.508 2.306 0 40 HEAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3[C@H]4CC[C@H]3CC(=O)NC4)cc2)cc1 101458345 FGPJCAXASWSUPI-ROUUACIJSA-N 413.499 2.289 0 40 HEAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCCN3CCCC3=O)c2)cc1 224149769 SWWZECWZIBNKCM-UHFFFAOYSA-N 415.515 2.172 0 40 HEAB Cc1cc(N2CC[C@](O)(CN(C)C(=O)c3ccc(CN)cc3)C2)c2cnccc2n1 257289342 PYFKTQLHUBPFCK-QHCPKHFHSA-N 405.502 2.110 0 40 HEAB CCN(CC)S(=O)(=O)N1CCO[C@@H](c2nccnc2-c2ccc(OC)cc2)C1 257317774 VLBRHASKPRVJDL-QGZVFWFLSA-N 406.508 2.112 0 40 HEAB COc1cccc(-n2nccc2-c2nc(C(=O)NCCCCO)c3cnccn23)c1 306135572 OVAUAFDLRJOKQG-UHFFFAOYSA-N 406.446 2.093 0 40 HEAB COC(=O)N1Cc2nnc(-c3cccs3)n2C2(CCN(C(=O)C3CC3)CC2)C1 306135580 OVEGWOKHJWDHTG-UHFFFAOYSA-N 401.492 2.316 0 40 HEAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2[C@H]3C(=O)O[C@H]4C[C@H]2C[C@@H]43)cc1 408656877 MNNIHYKEODOUHI-ANWSIQQZSA-N 415.442 2.179 0 40 HEAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)C(=O)NCc1ccco1 408710291 WEVBCYOIGDBKFO-UHFFFAOYSA-N 407.426 2.473 0 40 HEAB O=C(CNS(=O)(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OCO2 409147141 WMFJZUBNQQKTCW-UHFFFAOYSA-N 413.249 2.095 0 40 HEAB CCc1nnc(Nc2cc([C@@H]3CCCN3C(=O)/C=C/c3ccnn3C)nc(C)n2)s1 585292830 SPVXCCKXKGHFSO-WAVCKPEOSA-N 424.534 3.053 0 40 HEAB O=C1NC(=O)c2cc(C(=O)N3CCCN(C(=O)c4cccc(Cl)c4)CC3)ccc21 591443987 GISNGBLTKYHNDM-UHFFFAOYSA-N 411.845 2.212 0 40 HEAB CN1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)Cn1cccnc1=O 2037788512 KFQFCXKNWVDPIF-FPFQSLQCSA-N 406.530 2.328 0 40 HEAB CCOc1cccc(CN2C[C@H](CN3C(=O)NC4(CCSCC4)C3=O)CC2=O)c1 2298051637 KKVDWEDDLICPIK-MRXNPFEDSA-N 417.531 2.251 0 40 HEAB CCOC(=O)c1cccc(NC(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)c1 917806 STWJUTBHTLSRGU-UHFFFAOYSA-N 411.418 2.173 0 40 HEAB CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 3188658 BPYFSRRSKNVZCR-UHFFFAOYSA-N 420.487 2.124 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)N[C@H]2CCCc3ccccc32)cc1 3418270 TZNTYPJNOZJNAR-IBGZPJMESA-N 401.488 2.117 0 40 HEAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc3c2C(=O)NC3=O)cc1 4264007 IHXMXYVHHBEJKN-UHFFFAOYSA-N 415.471 2.243 0 40 HEAB CC(=O)N/C(=C/c1ccccc1)C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1 6905255 UYONNXGNZFVNRB-CPNJWEJPSA-N 402.472 2.157 0 40 HEAB C[C@@H](Sc1nnnn1C[C@H]1CCCO1)C(=O)N1c2ccccc2NC(=O)C1(C)C 8325820 JQOXBUUJAFFRRT-CHWSQXEVSA-N 416.507 2.097 0 40 HEAB C[C@H](C(=O)NCCCN1CCCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O 10279246 NYCZWWHUNDGUBQ-OAHLLOKOSA-N 401.960 2.487 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(F)c(F)c1 10491849 XVKTXXKWYZLPJE-UHFFFAOYSA-N 412.414 2.247 0 40 HEAB Cc1ccc2[nH]c(SCC(=O)Nc3cc(C)nn3[C@@H]3CCS(=O)(=O)C3)nc2c1 10789499 HCFJINKQFSGGRC-CYBMUJFWSA-N 419.532 2.467 0 40 HEAB COc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1OC 11758426 LSESYBJQFABGCO-UHFFFAOYSA-N 423.404 2.377 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)N(C)C)cc1OC 12196581 CUYIPGZCUWGCJY-OAHLLOKOSA-N 408.476 2.014 0 40 HEAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O 12920869 FHZGQGKWWCPQJZ-MCMMXHMISA-N 424.432 2.357 0 40 HEAB COc1ccc(CN(C)CC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1OC 13061934 YEWMPUXLUHNCLF-UHFFFAOYSA-N 421.519 2.025 0 40 HEAB COc1cccc2cc(-c3nnc(NC(=O)[C@@H]4CCCN(S(C)(=O)=O)C4)o3)oc12 13790742 CFBFZNCYJVCCGC-GFCCVEGCSA-N 420.447 2.102 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CNC(=O)NCc1ccccc1 14702971 QCCZPILTZZLVKY-UHFFFAOYSA-N 415.446 2.034 0 40 HEAB CN1CCN(C(=O)Cn2cc(NC(=O)c3ccccn3)cn2)[C@H](c2ccccc2)C1 19749465 IYWTUSYCCAIJOG-FQEVSTJZSA-N 404.474 2.046 0 40 HEAB Cc1ccc([C@H](CNC(=O)C(=O)N[C@@H](C)c2ccccc2)N2CCN(C)CC2)cc1 22582896 LOYNHUJRJWPOHC-UGKGYDQZSA-N 408.546 2.277 0 40 HEAB CC(C)c1cc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)c2cnn(C(C)C)c2n1 22695088 XZKJXONFQAGQPA-UHFFFAOYSA-N 412.538 2.172 0 40 HEAB COc1cc(C)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 22740302 WPAAXXVGECUAID-UHFFFAOYSA-N 420.487 2.042 0 40 HEAB Cc1ccccc1-n1ncc2c(C3CC3)nn(CC(=O)N3C[C@H](C)O[C@H](C)C3)c(=O)c21 22768134 AMAGVWAQEQUVEW-IYBDPMFKSA-N 421.501 2.404 0 40 HEAB O=C(c1ccc(-n2ccnc2)nc1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 25249250 LATQHFPDHQVUMH-UHFFFAOYSA-N 421.486 2.337 0 40 HEAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN(c2ncccn2)CC1 26537779 DGYLGKQDNOPQDQ-QGZVFWFLSA-N 401.898 2.233 0 40 HEAB CCC(=O)c1ccc(OCC(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1 29666835 YJBMCKJLVDXDLR-UHFFFAOYSA-N 424.453 2.371 0 40 HEAB CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)N[C@H]2CCS(=O)(=O)C2)cc1 32106019 USAIWKGZLGKFAA-SFHVURJKSA-N 401.488 2.267 0 40 HEAB O=C(N[C@H](c1cccs1)C1CCCC1)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 32397842 WBMAFBPEKOWRFN-DAYGRLMNSA-N 410.561 2.131 0 40 HEAB CCc1ccc(NC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(OC)cc2)cc1 33660084 SVGZEIZIXHQXHY-LPHOPBHVSA-N 404.488 2.020 0 40 HEAB Cc1cc(NC(=O)C(=O)NCCc2csc3nc(-c4ccccc4F)nn23)no1 38668956 OMISVKSKBOWTBS-UHFFFAOYSA-N 414.422 2.191 0 40 HEAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCCCN3CCCC3)CC2)cc1 38756225 XJDAYSCATUOWSJ-UHFFFAOYSA-N 407.580 2.139 0 40 HEAB C[C@H]1CN(S(=O)(=O)CCNC(=O)C2(c3ccc(F)cc3)CCCC2)C[C@H](C)O1 40090780 RMGQKYWBSALCML-HOTGVXAUSA-N 412.527 2.193 0 40 HEAB CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc3c(c2)OCCO3)c1=O 40478536 GDVNBTMMEVKHQV-UHFFFAOYSA-N 409.442 2.373 0 40 HEAB COc1ccc(OC)c(-c2cc(C(=O)Nc3nn(C)c4c3C[C@H](C)C(=O)N4)[nH]n2)c1 44213405 IUZGMMZGOGVPQU-JTQLQIEISA-N 410.434 2.210 0 40 HEAB O=C1CCN(Cc2cc(=O)c(OCC(=O)Nc3cc(F)c(F)c(F)c3)co2)CC1 44920229 RGTRZCXWYWCHEZ-UHFFFAOYSA-N 410.348 2.240 0 40 HEAB COc1ccc(CN2CC(=O)N(c3cccc(Cl)c3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 63376248 PYSHWHLUPVROSX-OALUTQOASA-N 420.918 2.363 0 40 HEAB O=C1C[C@H](C(F)(F)F)N(C(=O)Cn2nc(-c3ccco3)oc2=O)c2ccccc2N1 71821989 JQRSYPUCZMOEPE-CYBMUJFWSA-N 422.319 2.403 0 40 HEAB CCn1ncc(C(=O)N2CCC(c3nc(C)c(C)c(N4CCOCC4)n3)CC2)c1C 72337168 IGZJRYFGLWLXOH-UHFFFAOYSA-N 412.538 2.475 0 40 HEAB Cc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)CCOc1ccccc1 96025608 VEALXHOZIYYLOE-UHFFFAOYSA-N 410.517 2.356 0 40 HEAB CCN1CC[C@]2(CN(C(C)=O)CC23CCN(C(=O)c2cccc(OC)c2)CC3)C1=O 96144105 KURPFXQKKRXIRU-QHCPKHFHSA-N 413.518 2.018 0 40 HEAB COc1cccc(C(=O)N2CC[C@@H]3CN(Cc4ccncc4)S(=O)(=O)[C@@H]3CC2)c1 96263710 IRDXUEBZVXJQTO-UYAOXDASSA-N 415.515 2.157 0 40 HEAB CCc1cc(O)n2nc([C@@H]3CCCN(C(=O)Cn4nc(C)c(C(C)=O)c4C)C3)cc2n1 100138337 ICESMOIRJJOTDB-MRXNPFEDSA-N 424.505 2.419 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)N[C@@H](C)COc2ccc(C)cc2)Oc2ccccc21 218793705 NHQDNJOCTCVKCJ-OXJNMPFZSA-N 418.515 2.496 0 40 HEAB Cc1c(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cccc1N(C)S(C)(=O)=O 223885733 ODGMDAFXTKQWFF-AWEZNQCLSA-N 424.544 2.285 0 40 HEAB Cc1ccc2c(c1)C(=O)C[C@]1(CC[C@@H]3[C@H](C(=O)N[C@]4(C)CCS(=O)(=O)C4)[C@H]31)O2 253598814 TVZRNALBFBFNSR-RXNNYVOMSA-N 403.500 2.048 0 40 HEAB Cc1ccc(CN2CC[C@]3(Cc4nn(Cc5ccccc5)c(=O)c(=O)n4C3)C2)s1 306128588 HFPZJKNXNRECBV-QFIPXVFZSA-N 408.527 2.272 0 40 HEAB C[C@H](Oc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1)C(=O)N1CCOCC1 408596106 RGFMWRLPHFLMSF-KRWDZBQOSA-N 422.547 2.482 0 40 HEAB CS(=O)(=O)C[C@H]1CCCN(C(=O)[C@@H]2CC(=O)N(c3ccc(Cl)c(F)c3)C2)C1 583986045 JONZKMNWJBZRAZ-QWHCGFSZSA-N 416.902 2.115 0 40 HEAB Cn1c(C(=O)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc2cc(F)ccc21 585271008 FHLZMMWYELCKNE-UHFFFAOYSA-N 419.459 2.350 0 40 HEAB COCc1nsc(N2CC[C@H](COc3ccc4nnc(C(F)(F)F)n4n3)C2)n1 1888888457 KYBJDYMKZFCSBC-VIFPVBQESA-N 415.401 2.046 0 40 HEAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)C(C)(C)C)CC2)c1 6123098 OVWQEUSPYZPHBH-UHFFFAOYSA-N 409.504 2.448 0 40 HEAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cn(C)c3ccccc13)n2C 6653173 LQEUAFCDPSCRHM-UHFFFAOYSA-N 409.446 2.072 0 40 HEAB COc1ccc(NC(=O)C2=CC(c3ccc(OC)cc3)=NS(=O)(=O)N2C)cc1 6800303 OGNAMMFCAYBJAA-UHFFFAOYSA-N 401.444 2.206 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 7124534 NIGZJLSFYYJWRQ-UHFFFAOYSA-N 408.863 2.439 0 40 HEAB O=C(CSc1ccc2c(c1)OCCCO2)NN1C(=O)NC2(CCCCC2)C1=O 7699115 XCIQFPXPPCDOAT-UHFFFAOYSA-N 405.476 2.226 0 40 HEAB COc1ccc(Cn2nnnc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1 8156495 NEQJICDEPFWMIS-UHFFFAOYSA-N 413.459 2.232 0 40 HEAB O=C(Nc1nc(CC(=O)N2CCN(c3ncccn3)CC2)cs1)c1cccs1 8707946 OWHBGYMNEOSCKJ-UHFFFAOYSA-N 414.516 2.138 0 40 HEAB COc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1OC 10131836 RXDLKVDUDULKCI-UHFFFAOYSA-N 423.425 2.337 0 40 HEAB Cn1c(=O)c2c(nc3n2CCN3c2ccc(OCc3ccccc3F)cc2)n(C)c1=O 11692411 QASKEQNYPYBNPL-UHFFFAOYSA-N 421.432 2.304 0 40 HEAB Cc1nn(C)c(C)c1NC(=O)[C@@H](C)N1CC2(CCOCC2)Oc2ccccc2C1=O 12086871 JJQDDZMPWRKXFY-MRXNPFEDSA-N 412.490 2.448 0 40 HEAB COc1cc(OC)c(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)cc1Cl 12996282 YYIKUFYFUKVKRA-INIZCTEOSA-N 403.866 2.208 0 40 HEAB Cc1c(O)ccc2c(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc(=O)oc12 13041140 NKDOGEOTGTYIMD-UHFFFAOYSA-N 414.483 2.314 0 40 HEAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)NC[C@H](c1ccco1)N(C)C)C2=O 13133708 NNRSXFOCZRKHNK-PZPWOCDFSA-N 404.511 2.135 0 40 HEAB O=C(Cn1cc(C(F)(F)F)ccc1=O)NC(=O)Nc1ccc2c(c1)OCCCO2 14095607 OSILKIPMPUFPOF-UHFFFAOYSA-N 411.336 2.377 0 40 HEAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 15620320 YTLQBGFBGSSAMQ-UHFFFAOYSA-N 424.906 2.390 0 40 HEAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](CCSC)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 16022186 NVVBORDBMCXQLB-PGHPUMOWSA-N 405.495 2.098 0 40 HEAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(NC(C)=O)cc2)cc1 16691867 KJJSQILNMRTRBE-UHFFFAOYSA-N 405.476 2.303 0 40 HEAB O=C(CNC1=NS(=O)(=O)c2ccccc21)NC1(CN2CCCCC2)CCCCC1 19717677 FVEOSKLRIMECKN-UHFFFAOYSA-N 418.563 2.030 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(F)cc2)cc1Cl 20016205 SGQYFUDOUALRFB-NSHDSACASA-N 400.859 2.471 0 40 HEAB O=S(=O)(c1ccccc1F)N1CCN(Cc2nc(-c3ccccc3)no2)CC1 23873423 RUAPYVVLJLNLGG-UHFFFAOYSA-N 402.451 2.382 0 40 HEAB CCc1c(C(=O)NC2CCN(S(=O)(=O)CC)CC2)cnn1-c1ccc(F)cc1 24786928 VTKULFYCBWKKCL-UHFFFAOYSA-N 408.499 2.118 0 40 HEAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)CCn1nnc2ccccc2c1=O 25276545 FTGHYNXVTJOELV-UHFFFAOYSA-N 408.418 2.263 0 40 HEAB COc1ccc([C@@H](CNC(=O)c2cc3c(C)nn(C)c3nc2C)N2CCOCC2)cc1 29758589 LQXJAWGDQVKNNX-OAQYLSRUSA-N 423.517 2.397 0 40 HEAB NS(=O)(=O)c1cccc(S(=O)(=O)NCc2ccc(-c3ccc(F)cc3)o2)c1 32759616 DUPSUVRLHJKBBD-UHFFFAOYSA-N 410.448 2.212 0 40 HEAB COc1cc(C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)ccc1OCC(=O)N1CCOCC1 33028599 WUSPYDMGPHPJMD-BQFCYCMXSA-N 404.507 2.487 0 40 HEAB CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)CNC(=O)c1cccc(OC(F)F)c1 36228689 YHSJKKQYXXXYCJ-LBPRGKRZSA-N 424.404 2.366 0 40 HEAB Cn1cc([C@@H](C(=O)O)N2CCN(Cc3cccnc3)CC2)c2cc(C(=O)O)ccc21 36357961 LQQHNDROHIFTEC-FQEVSTJZSA-N 408.458 2.215 0 40 HEAB COc1cc(OC)c([C@@H]2CC(=O)Nc3nc(N4CCOCC4)sc32)cc1OC 36358311 MDINYPGZFQLJKK-LBPRGKRZSA-N 405.476 2.480 0 40 HEAB Cc1cc(=O)oc2cc(OCC(=O)N(C)[C@]3(C)CCS(=O)(=O)C3)c(Cl)cc12 36601670 IRDWCDSXQSZSNG-GOSISDBHSA-N 413.879 2.169 0 40 HEAB CCN(CC(=O)Nc1cccc(NC(C)=O)c1)S(=O)(=O)c1ccc(OC)cc1 39985898 GAZJPYWNGUDZCW-UHFFFAOYSA-N 405.476 2.303 0 40 HEAB C[C@@H](NC(=O)C(=O)Nc1cc(Cl)ccc1Cl)c1ccc(S(N)(=O)=O)cc1 48355301 ZINAFUKCNXSVAL-SECBINFHSA-N 416.286 2.457 0 40 HEAB COc1ccc(N2C(=O)CN(CCC(C)C)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 55408681 LYOGUWQJAUVPTF-JKSUJKDBSA-N 400.928 2.209 0 40 HEAB O=C(NC1=NS(=O)(=O)c2ccccc21)C1=NN(c2ccc(Cl)cc2)C(=O)CC1 58105846 OIFVYVVMFJWSOO-UHFFFAOYSA-N 416.846 2.088 0 40 HEAB O=C1CN(Cc2ccccc2F)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 63389556 SOONKYXJWZSBBD-ROUUACIJSA-N 408.882 2.494 0 40 HEAB COC(=O)c1nc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)sc1C(C)C 71286290 ALEHJWBLQIRGQF-UHFFFAOYSA-N 400.460 2.481 0 40 HEAB COc1ccc(CN2C[C@H](C(=O)N(C)C)[C@]3(CCc4ccccc4C(=O)N3)C2)cc1 72334351 HDPFRWLDZRQTEZ-QPPBQGQZSA-N 407.514 2.330 0 40 HEAB COc1c(C)cnc(Cn2nc3n(c2=O)-c2cc(Cl)ccc2C2=NCCN23)c1C 72348124 BDULOZIGZCYTBV-UHFFFAOYSA-N 410.865 2.336 0 40 HEAB CN(C)CCOc1ccc(NC(=O)C(=O)NCCN(C)C2CCCC2)cc1Cl 89314367 AVCOJWRPXXQQPE-UHFFFAOYSA-N 410.946 2.210 0 40 HEAB CCc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCC3CC3)C3(CCOCC3)C2)cc1 96240855 FPMTYJNCDCGKBP-LJQANCHMSA-N 406.548 2.193 0 40 HEAB CN(C)CCN1[C@@]2(CCN(C(=O)c3cccs3)C2)c2ccccc2S1(=O)=O 96261880 HUJHREYHEBCIHW-LJQANCHMSA-N 405.545 2.055 0 40 HEAB CCOC(=O)N1CCN([C@H]2CC(=O)N(c3ccc(Cl)cc3Cl)C2=O)CC1 96308950 JVSDTGKURFKONW-AWEZNQCLSA-N 400.262 2.399 0 40 HEAB CN(C)c1ccc(S(=O)(=O)NC[C@H]2CCN(C(=O)Cc3ccccc3)C2)cc1 97117767 MKYAUEFAXWDEDF-GOSISDBHSA-N 401.532 2.122 0 40 HEAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cccc(Cl)c4)[C@@H]3C2=O)cc1 101165926 JDIVWEUQJGVXAT-IRXDYDNUSA-N 413.821 2.281 0 40 HEAB Cc1ccc(OCCNC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)cc1 219442221 IKXOMEKOXUCMES-UHFFFAOYSA-N 402.472 2.115 0 40 HEAB Cc1cccc(-c2noc(CNC(=O)CN(Cc3ccccc3)S(C)(=O)=O)n2)c1 223111670 XBEVZWUUOORHIF-UHFFFAOYSA-N 414.487 2.123 0 40 HEAB COc1ccc(C)cc1N(CC(=O)NCCOCc1ccccc1)S(C)(=O)=O 223673742 JKFJZSRFYKHBSY-UHFFFAOYSA-N 406.504 2.103 0 40 HEAB COc1ccc(CNS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)c(OC)c1 223887524 VWGIVUAAIABBJF-UHFFFAOYSA-N 420.487 2.318 0 40 HEAB O=C(O)CC1(CC(=O)NC[C@]2(O)CCN(c3ccnc4ccncc34)C2)CCCC1 257332289 XWPUDSGICLIPQK-JOCHJYFZSA-N 412.490 2.112 0 40 HEAB O=C(NCCc1ccccn1)c1nnc2n1CCN(CC1CC1)[C@@H]2c1ccccc1 306124215 BJMXVWNXNYXDST-HXUWFJFHSA-N 402.502 2.461 0 40 HEAB COC(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H](Oc3nc(C)cc(C)n3)C2)cc1 390826846 CFWGDVSRKMOGJB-OAHLLOKOSA-N 406.464 2.114 0 40 HEAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)COC)cc2)cc1 408591530 JLZORTQIDRKMJL-HNNXBMFYSA-N 422.503 2.416 0 40 HEAB CCOCCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)C1 409393066 VDZWCGYXBWRJPC-CQSZACIVSA-N 418.943 2.292 0 40 HEAB CN(CC(=O)NC1(c2nc(C3CCOCC3)no2)CCOCC1)c1ccccc1 585142108 PCYQHCTZCZRYTL-UHFFFAOYSA-N 400.479 2.222 0 40 HEAB O=C(Cn1cccn1)N1CCC[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643560613 WPOTVOMMWLRWIQ-QHCPKHFHSA-N 410.518 2.414 0 40 HEAB CC(C)n1c(N2C[C@@H]3CN(S(=O)(=O)N4CCCC4)C[C@H]3C2)nc2ccccc21 1888904251 JZDNLVHOBSIMOP-IAGOWNOFSA-N 403.552 2.326 0 40 HEAB CCn1cnc2c(N3C[C@H]4CN(C(=O)Nc5ccc(OC)cc5)C[C@H]4C3)ncnc21 1888930288 MKFFQJBTBBRFAZ-GASCZTMLSA-N 407.478 2.455 0 40 HEAB CC(C)c1nc2ccccc2n1CC(=O)N(C)C[C@]1(O)CCCN(c2cnccn2)C1 2037884086 WBVBUOYRIXEKLY-HSZRJFAPSA-N 422.533 2.440 0 40 HEAB Cc1cccc(N2CCN(C(=O)Cn3c(=S)[nH]c4ncccc4c3=O)CC2)c1C 2959846 FCLVZOHUDXPLMP-UHFFFAOYSA-N 409.515 2.420 0 40 HEAB COc1cc2[nH]c(CN3CCN(c4ccccc4OC)CC3)nc(=O)c2cc1OC 5895827 PAAQESLZFIFLMB-UHFFFAOYSA-N 410.474 2.271 0 40 HEAB COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)Cn1cnc2ccccc2c1=O 7979435 NZMPTJJQOWOQPB-UHFFFAOYSA-N 422.485 2.127 0 40 HEAB CN(C)CCNC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2 8765337 FEKWCJKHRHEESZ-UHFFFAOYSA-N 414.502 2.442 0 40 HEAB biogenic O=C1CCC(=O)N1CC(=O)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3 9242302 MVRKGCOMAGBASS-UHFFFAOYSA-N 424.438 2.102 0 40 HEAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)c2cc3ccccc3o2)C1=O 9948823 DCNFEYHXPUATHG-NRFANRHFSA-N 416.397 2.058 0 40 HEAB Cc1cc(NC(=O)CSc2nc(=O)n(C[C@@H]3CCCO3)c3c2CCCC3)no1 10255508 DSAYAJOXJDCLSE-ZDUSSCGKSA-N 404.492 2.328 0 40 HEAB C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc2[nH]c(=O)c(=O)[nH]c2c1 10926568 GVQZTKDVYCDUGN-SECBINFHSA-N 404.220 2.385 0 40 HEAB CC(C)C(=O)Nc1ccc(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1 11719439 IVANYZXKXRTCLR-UHFFFAOYSA-N 414.487 2.348 0 40 HEAB COc1ccc(OC)c(COC[C@H](O)CN2CCN(c3ccccc3OC)CC2)c1 12420281 OSVLEGSQOQWGGI-LJQANCHMSA-N 416.518 2.412 0 40 HEAB O=C(Cn1cnc2ccccc2c1=O)OCc1cc(=O)n2c3c(sc2n1)CCCC3 12684733 GUPGYIWSDPOLCL-UHFFFAOYSA-N 422.466 2.088 0 40 HEAB O=C1O[C@@H](C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)Cc2ccccc21 12772886 ISWRNGQFLYBCST-GOSISDBHSA-N 400.456 2.191 0 40 HEAB CCc1cc2c(=O)n(NC(=O)[C@H]3CCCN(C(=O)c4ccco4)C3)cnc2s1 12929242 AZOSJCXKAPPBHI-LBPRGKRZSA-N 400.460 2.236 0 40 HEAB CSCC[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(Cc2ccccc2)CC1 13011295 UCKZFIHJILGDNJ-GOSISDBHSA-N 401.532 2.476 0 40 HEAB O=C(NCc1ccccn1)C(=O)Nc1ccccc1C(=O)NC1Cc2ccccc2C1 13692018 GKQCKRBMYYGMFR-UHFFFAOYSA-N 414.465 2.234 0 40 HEAB COC(=O)C1CCN(C(=O)C2CCC(CNS(=O)(=O)c3ccccc3)CC2)CC1 13692229 JDSSGIQHSJXQGQ-UHFFFAOYSA-N 422.547 2.183 0 40 HEAB CCN(CC(=O)NCCCn1ccnc1)S(=O)(=O)c1cc(Cl)ccc1Cl 16678162 JUZTTXKJPAXSQH-UHFFFAOYSA-N 419.334 2.407 0 40 HEAB CCCn1nnc(NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)n1 17089469 XJWVUVUSJHHWHW-UHFFFAOYSA-N 413.301 2.289 0 40 HEAB O=C(Cc1ccccc1)N1CCC2(CC1)NC(=O)N(CCOc1ccccc1)C2=O 17178676 AFUKECDPYKSQRT-UHFFFAOYSA-N 407.470 2.221 0 40 HEAB O=S(=O)(N[C@H]1CCCC[C@H]1NS(=O)(=O)c1cccs1)c1cccs1 18042653 JGUXBPYJTLTAIG-TXEJJXNPSA-N 406.576 2.378 0 40 HEAB COc1ccc(CC(=O)N2CCN(Cc3cc(-c4ccncc4)nn3C)CC2)cc1 19289051 IINMYXMYVSJFCW-UHFFFAOYSA-N 405.502 2.378 0 40 HEAB CCN1c2ncccc2C(=O)NC12CCN(C(=O)c1ccc(Cn3cccn3)o1)CC2 19528304 BMBZUOPIJAOHPZ-UHFFFAOYSA-N 420.473 2.122 0 40 HEAB CCCN1CCC2(CC1)NC(=O)N(C1CCN(C(=O)c3ccc(C)s3)CC1)C2=O 19699303 NQKQBVSCBGOYJW-UHFFFAOYSA-N 418.563 2.458 0 40 HEAB Cc1ncc(C(=O)NCc2ccc(F)cc2)c([C@@H]2CCCCN2S(C)(=O)=O)n1 19766480 MNVGRDLVPPDGNA-KRWDZBQOSA-N 406.483 2.341 0 40 HEAB COc1ccc([C@@H](C)NC(=O)CN(CCc2ccccc2)S(C)(=O)=O)cc1OC 20013204 MKAYLCMCNFUDIT-MRXNPFEDSA-N 420.531 2.385 0 40 HEAB COc1ccc(NC(=O)C2=CC(c3ccc(F)cc3)=NS(=O)(=O)N2C)cc1OC 20219965 DFUHFBVUMVTIFW-UHFFFAOYSA-N 419.434 2.345 0 40 HEAB CCOC(=O)N1CCN(CCC(=O)Nc2c(C(=O)OC)[nH]c3ccc(F)cc23)CC1 20263545 YZXMUAWFKDUPDG-UHFFFAOYSA-N 420.441 2.196 0 40 HEAB CCOc1ccccc1NC(=O)C[C@H]1N=C(NC(=N)Nc2ccc(C)cc2)NC1=O 20799199 GDXZFSQYRAEBBL-MRXNPFEDSA-N 408.462 2.213 0 40 HEAB CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NC)cc1 25258850 PCAGRVLXXBUTBA-KBXCAEBGSA-N 403.504 2.378 0 40 HEAB O=C(Cc1ccccc1)Nc1nc(CC(=O)N2CCN(c3ncccn3)CC2)cs1 38575672 FGCGXALISYPKBV-UHFFFAOYSA-N 422.514 2.006 0 40 HEAB O=C(NCCOc1ccccc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 42827111 IUOPCXOOWYDSRW-UHFFFAOYSA-N 402.516 2.424 0 40 HEAB COc1ccc(C2(CNC(=O)Cn3ncc4ccccc4c3=O)CCOCC2)cc1 56452361 OUXLBQSNEALTEB-UHFFFAOYSA-N 407.470 2.270 0 40 HEAB C[C@H]1CN(C2CCN(C(=O)Nc3cc4c(cc3Cl)NC(=O)CO4)CC2)CCO1 58159830 DYULUAOVUIVYAL-LBPRGKRZSA-N 408.886 2.388 0 40 HEAB COc1ccnc(NNC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)n1 69982373 UEDOUDDBPZTNMQ-UHFFFAOYSA-N 423.395 2.500 0 40 HEAB NC(=O)[C@H]1CCCN(Cc2ccccc2NC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)C1 71850332 SRIQUYHEPJEBJS-ZWKOTPCHSA-N 412.534 2.114 0 40 HEAB CCn1ccnc1CN1CCN(C(=O)c2nnn(-c3ccc(C)cc3)c2C)C[C@@H]1C 72281487 RLGVXSRNRKVGDQ-KRWDZBQOSA-N 407.522 2.447 0 40 HEAB COc1ccc(-c2cc(C(=O)NCCCc3nnc4ccccn34)n[nH]2)cc1OC 95474285 UOUAGMZMRJCOCV-UHFFFAOYSA-N 406.446 2.499 0 40 HEAB O=C(NCCN1CCOCC1)c1ccn(-c2ccc3ccc(-c4cccnc4)cn23)n1 96155336 PWBBOLUJZUDXPK-UHFFFAOYSA-N 416.485 2.249 0 40 HEAB CN(CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)[C@H]1CCS(=O)(=O)C1 103310281 MALSMTBRFONBHG-GJZGRUSLSA-N 407.561 2.121 0 40 HEAB C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCO[C@@H](c2ccc(Cl)cc2)C1 195529418 WJPWGLIYIUIVQB-SCLBCKFNSA-N 423.922 2.388 0 40 HEAB CCc1ccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1 223936904 RHCUHAWNHIWLFD-UHFFFAOYSA-N 405.520 2.057 0 40 HEAB Cc1noc(-c2ccn3c(CNC(=O)c4cccc(-n5cccn5)c4)nnc3c2)n1 225745372 XTYJLGUMBUFZKU-UHFFFAOYSA-N 400.402 2.203 0 40 HEAB CC(C)c1nc2cc(C(=O)N(C)[C@@H]3CCC[C@@H](N4CCOCC4)[C@@H]3O)ccc2[nH]1 257285378 PGUNADOWVGCWJG-VAMGGRTRSA-N 400.523 2.373 0 40 HEAB Cc1ccc(C(=O)N2CCC[C@H](CC(=O)NCCn3ccnc3)C2)cc1-n1cccn1 257321037 VZVIHJGPZJOGON-LJQANCHMSA-N 420.517 2.436 0 40 HEAB CN(C)[C@@H]1C[C@@H](C(N)=O)N(CC(=O)NCc2ccccc2Cl)[C@H]1c1ccccc1 257321124 WAEIAMZKRVHLOW-DYXWJJEUSA-N 414.937 2.187 0 40 HEAB O=C(c1ccc(I)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 408621153 LEVBIEFXSVAUJK-WCBJTDJXSA-N 419.218 2.485 0 40 HEAB O=C(Nc1n[nH]c(Cc2cccc(F)c2)n1)c1ccc(=O)n(-c2ccccc2F)n1 512572363 KKUSGTKLVBOQQY-UHFFFAOYSA-N 408.368 2.472 0 40 HEAB CC[C@H](C(=O)Nc1cccc(NC(=O)[C@@H](CC)N2CCCC2=O)c1)N1CCCC1=O 539640749 UEYLBQGNZDQSCE-QZTJIDSGSA-N 414.506 2.366 0 40 HEAB CN(C)C(=O)c1cccc(-c2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)no2)c1 546353750 ZNLSZABJDPTWME-UHFFFAOYSA-N 400.460 2.356 0 40 HEAB Cc1ccccc1COc1cccc(N2CCn3c2nc2c3c(=O)n(C)c(=O)n2C)c1 1554503174 MRKGFAARGIHQEE-UHFFFAOYSA-N 417.469 2.473 0 40 HEAB O=C(NCc1ccc(CN2CC[C@@H](O)C2)cc1)N[C@@H]1CCN(Cc2ccccc2)C1 1629549063 HCGCWWCRSJKTQB-DHIUTWEWSA-N 408.546 2.327 0 40 HEAB Cc1ccc(S(=O)(=O)C[C@@H]2CO[C@H](CS(=O)(=O)c3ccc(C)cc3)CO2)cc1 1597781 NFJDGKCAEINPMT-ROUUACIJSA-N 424.540 2.335 0 40 HEAB O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(S(=O)(=O)C(F)F)cc1 3381360 IEJBJJZRLDLNNX-UHFFFAOYSA-N 409.410 2.425 0 40 HEAB CC[C@@H](C)N(C(=O)COC(=O)CCc1c[nH]c2ccccc12)[C@@H]1CCS(=O)(=O)C1 4469176 MZONIZIQKNSOEK-NVXWUHKLSA-N 420.531 2.458 0 40 HEAB COc1cc(C)ccc1OCc1nnc(SCC(=O)NC2=NCCS2)n1C 4736571 KRQNMXOAQOKSRE-UHFFFAOYSA-N 407.521 2.022 0 40 HEAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnnn1-c1ccccc1 7339920 KKXLTMOKCMKUSV-MRXNPFEDSA-N 411.487 2.443 0 40 HEAB O=C(CSc1nnnn1-c1ccc(O)cc1)Nc1ccc(N2CCCC2=O)cc1 7682539 OVBLXZAZXZGOQO-UHFFFAOYSA-N 410.459 2.226 0 40 HEAB CCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C)cc3)C2)cc1 8038533 JKZFMRUNLJNEAE-SFHVURJKSA-N 423.469 2.233 0 40 HEAB O=C(CNC(=O)c1ccco1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 8325747 WKFZMFRZTZNLGI-UHFFFAOYSA-N 405.476 2.213 0 40 HEAB Cc1csc(CC(=O)N2CCN(C(=O)[C@@H]3Cc4cc(Cl)ccc4O3)CC2)n1 8728599 AXLGYQCFTFULCI-INIZCTEOSA-N 405.907 2.322 0 40 HEAB COc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9168888 SJJBYKQDENJZMC-UHFFFAOYSA-N 424.906 2.300 0 40 HEAB C[C@H](NC(=O)CCNC1=NS(=O)(=O)c2ccccc21)c1ccc(-n2ccnc2)cc1 9468651 OOHBSYKTCYVCCH-HNNXBMFYSA-N 423.498 2.178 0 40 HEAB Cc1nc(Nc2nc3ccccc3o2)ncc1C(=O)N1CCN(c2ncccn2)CC1 10157609 ROFSGHVBZVTMEA-UHFFFAOYSA-N 416.445 2.422 0 40 HEAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)c1cccc(C)c1)CC2 10705364 WDNYYUOSSULMLE-UHFFFAOYSA-N 418.515 2.130 0 40 HEAB COc1cc(CC(=O)N2CCC(C(=O)c3ccnn3C)CC2)cc(OC)c1OC 12156139 ZXHJRPPNHXQIGB-UHFFFAOYSA-N 401.463 2.110 0 40 HEAB COc1cccc(C(=O)NCCNC(=O)c2ccc(NC(=O)C(C)C)cc2)c1OC 13854418 BWKCWOXRQXVZRU-UHFFFAOYSA-N 413.474 2.458 0 40 HEAB CCOc1ccc(C(=O)NCCNC(=O)c2nc(-c3ccc4c(c3)OCO4)no2)cc1 15081825 SEEYGFORMCWVHZ-UHFFFAOYSA-N 424.413 2.024 0 40 HEAB CNc1nc([C@H]2CCCN2C)nc2c1CCN(S(=O)(=O)c1ccc(C)c(F)c1)C2 19707291 KBRBCAJZVCOWNY-GOSISDBHSA-N 419.526 2.480 0 40 HEAB Cc1nc2cc3c(cc2n1CC(=O)Nc1cccc(Cn2cncn2)c1)OCCO3 19718226 ZKMZCZSCSRRQQS-UHFFFAOYSA-N 404.430 2.394 0 40 HEAB COc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1F 19943480 WNCHQZRAZALXAC-UHFFFAOYSA-N 408.451 2.070 0 40 HEAB CN1CCN([C@H](CNC(=O)C(=O)Nc2ccc(F)cc2)c2ccc(F)cc2)CC1 22796062 DLKMJDFIELHLJT-LJQANCHMSA-N 402.445 2.008 0 40 HEAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCN(CCO)CC1 25637780 FXPVBCKOTVUOEA-UHFFFAOYSA-N 406.486 2.298 0 40 HEAB CCOC(=O)c1c(C)oc2ncn(CC(=O)N[C@H]3CCOc4ccccc43)c(=O)c12 27990626 IDIDWTRWMDNKSC-AWEZNQCLSA-N 411.414 2.115 0 40 HEAB O=C(c1ccc(SC(F)(F)F)cc1)N1CCN(S(=O)(=O)N2CCCC2)CC1 30204220 CXBWQAREUUPGCP-UHFFFAOYSA-N 423.482 2.397 0 40 HEAB Cc1cccc(NC(=O)NCC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c1 31538685 WGCMVHHERPGNRE-UHFFFAOYSA-N 402.476 2.295 0 40 HEAB COc1ccc2nc(C)c(C(=O)N3CCN(CC(=O)N4CCCCC4)CC3)cc2c1 32273716 RWDFQDZTMSDRCQ-UHFFFAOYSA-N 410.518 2.322 0 40 HEAB O=c1ncc2c(cnn2[C@@H]2CCS(=O)(=O)C2)n1Cc1ccc(C(F)(F)F)cc1 32642269 MWGFMDZGKAZNOX-CYBMUJFWSA-N 412.393 2.020 0 40 HEAB COc1ccc(C)cc1NC(=O)CNC(=O)c1cc(NC(C)=O)cc(NC(C)=O)c1 32754001 GQHUWTNNVNNEBY-UHFFFAOYSA-N 412.446 2.289 0 40 HEAB C[C@@H]1CCCC[C@@H]1NC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1 32862559 VBUXSLRXILEDNX-APWZRJJASA-N 409.552 2.227 0 40 HEAB Cc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1C 32893833 CDXWLVZKFTZBAJ-UHFFFAOYSA-N 411.505 2.043 0 40 HEAB COC(=O)c1[nH]c2ccccc2c1NC(=O)[C@H](C)N1CCN(C(=O)c2ccco2)CC1 35945884 CAJFIMGVOSYEQE-AWEZNQCLSA-N 424.457 2.333 0 40 HEAB CC(C)c1noc(CCCC(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)n1 40131923 PQPKDMVWLUTFOK-UHFFFAOYSA-N 406.508 2.355 0 40 HEAB CCOc1ccccc1CNC(=O)[C@H]1CCN(S(C)(=O)=O)c2ccccc2O1 44932004 VDDXILPMYYPMNW-LJQANCHMSA-N 404.488 2.319 0 40 HEAB Nc1nc(N2CCN(c3ccccc3)CC2)ncc1C(=O)NCc1ccccc1F 49401531 YPVZKNYPOAMLIB-UHFFFAOYSA-N 406.465 2.455 0 40 HEAB CS(=O)(=O)N(Cc1ccc(F)cc1)Cc1ncc(C(=O)O)c(N2CCCCC2)n1 49469245 GPQJKAPHHAFASY-UHFFFAOYSA-N 422.482 2.266 0 40 HEAB CN(C)CCN(Cc1cccc(Cl)c1)C(=O)CNS(=O)(=O)c1cccs1 65936904 JQXCUFDNIHNFHW-UHFFFAOYSA-N 415.968 2.270 0 40 HEAB Cc1oc(CN2CCOCC2)cc1C(=O)N1CCC[C@]2(C1)NC(=O)c1ccccc1N2 72347518 OEAATOKYOOBRIG-HSZRJFAPSA-N 424.501 2.208 0 40 HEAB Cc1ccc2c(c1)CN(S(C)(=O)=O)CC1(CCN(CC3=CCCOC3)CC1)O2 72394425 YRDHKZPZMMXSAO-UHFFFAOYSA-N 406.548 2.330 0 40 HEAB CCn1c(C2CCN(C(=O)Cn3ccc4ccccc43)CC2)nn(CCOC)c1=O 77147070 ZAWFLJGXIPZZMW-UHFFFAOYSA-N 411.506 2.072 0 40 HEAB CCN(CCOc1ccc(Br)cc1)C(=O)c1ccc(=O)n(CCOC)n1 78878569 MXQCZQJPHNRNHU-UHFFFAOYSA-N 424.295 2.193 0 40 HEAB COc1ccc(COC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cn1 78949381 AAOVIMPCEJPOGA-GJZGRUSLSA-N 420.487 2.245 0 40 HEAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C(=O)NCCCc1nc2ccccc2[nH]1 79464987 YMXVOXDRYORIEM-OAHLLOKOSA-N 415.519 2.098 0 40 HEAB NC(=O)c1cnn2c(C(=O)N(CCc3ccccc3)Cc3cccnc3)ccnc12 89832278 BUDHJHAHLBRVMV-UHFFFAOYSA-N 400.442 2.108 0 40 HEAB Cc1ccc(S(=O)(=O)N2C[C@@H]3OCC(=O)N([C@H](C)c4ccccc4)[C@H]3C2)cc1 95836992 PSKSRPPFSUGSEY-UXPWSPDFSA-N 400.500 2.357 0 40 HEAB CN1CCN(C(=O)c2ccc3nnc([C@@H]4CCN(Cc5ccccc5)C4)n3c2)CC1 96267514 MYQXGJCJMAXCNO-LJQANCHMSA-N 404.518 2.106 0 40 HEAB COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@H]1C[C@@H]3C(=O)NCCn1nccc1C)NC2=O 100182072 XOGIDKJYJQWPAE-KEWOZMMASA-N 424.501 2.271 0 40 HEAB Cc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)NC45CC6CC(CC(C6)C4)C5)[C@@H]3C2=O)cc1 102571914 SQICYISCEOMYRG-SRDOPONQSA-N 421.501 2.373 0 40 HEAB O=C(O)[C@]1(CO)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2 218182625 DZEFGOSBHGYSIC-BQFCYCMXSA-N 410.831 2.072 0 40 HEAB CCOc1cc(CNC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)ccc1OC 224614626 YBGWTTKHJGXSJJ-UHFFFAOYSA-N 406.504 2.339 0 40 HEAB CC[C@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1ccccc1)S(C)(=O)=O 225262100 JWIAVELJVKOGPR-IAGOWNOFSA-N 404.488 2.187 0 40 HEAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)s1 225273892 BHYHLGFQNUCBKN-UHFFFAOYSA-N 423.520 2.450 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)N(C)Cc2nc(-c3ccc(C)cc3)no2)c1 225416904 NEVNCCGLQRBZLW-UHFFFAOYSA-N 400.460 2.225 0 40 HEAB COc1ccc(-c2noc([C@H](C)O)c2C(=O)N2CCN(c3ncccn3)CC2)cc1 225431760 SRGCHBRHVRWBGY-AWEZNQCLSA-N 409.446 2.156 0 40 HEAB biogenic,in-vitro O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccoc1)N1CCSCC1 253394525 BFZBMPLETKWQOA-KRWDZBQOSA-N 407.923 2.456 0 40 HEAB Cc1ccc2[nH]c(CCC(=O)N(C)C[C@]3(O)CCCN(c4cc(C)ncn4)C3)nc2c1 257329352 XJNZYMVLOLJBAK-HSZRJFAPSA-N 422.533 2.392 0 40 HEAB Cc1ccc(CNC(=O)[C@@H]2CN(C)CC3(CCN(C(=O)c4ccco4)CC3)O2)cc1 306131989 KVAYWQWMTYCDBZ-FQEVSTJZSA-N 411.502 2.210 0 40 HEAB COC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)c4nccnc4C3=O)cc2)cc1 408976721 SNQFCSBTKAGABO-UHFFFAOYSA-N 402.366 2.316 0 40 HEAB CC(C)Nc1nc(NCCO)nc(NCc2ccc(-n3cnc4ccccc43)nc2)n1 1117286139 XCVDWCRSFUVJBU-UHFFFAOYSA-N 419.493 2.442 0 40 HEAB Cc1cnc(OC2CCN(C(=O)C[C@@H]3CSc4nc(C)c(C)c(=O)n43)CC2)nc1 1776007989 QRYIFPIKPUWMKT-OAHLLOKOSA-N 415.519 2.065 0 40 HEAB COc1ccc(C(=O)N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC 782967 CQSGFSLJOSKTHN-UHFFFAOYSA-N 414.458 2.319 0 40 HEAB COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C)CC(=O)N32)cc1 2094137 MYZKESBEHPSPFW-GHTZIAJQSA-N 403.438 2.269 0 40 HEAB biogenic Cc1nn(Cc2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)o2)c(C)c1Cl 2763375 GAEUJFHEIFVHPJ-UHFFFAOYSA-N 422.894 2.372 0 40 HEAB COc1ccccc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)N3N=CC=C[C@@H]3[C@@H]2C1=O 4023270 YTMORUVLRVHJGM-GTAWCEEGSA-N 401.422 2.292 0 40 HEAB biogenic CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 4477321 HPKKNYVSFLYKRB-HSZRJFAPSA-N 422.485 2.319 0 40 HEAB O=C(/C=C\c1ccc2c(c1)OCO2)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 4497578 ZVCCNLVBPVHDSK-ZBBQIYFKSA-N 408.410 2.121 0 40 HEAB COc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)cc1F 5198933 RJVXFMMMJNZVBB-HXUWFJFHSA-N 400.362 2.213 0 40 HEAB CCOC(=O)C1=C(COC(=O)Cc2coc3cc(O)ccc23)NC(=O)N[C@H]1CC 5806431 SXUIJHWCVDSLEB-AWEZNQCLSA-N 402.403 2.133 0 40 HEAB COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c1 6818957 BWFDXLCESZDVDS-UHFFFAOYSA-N 416.459 2.271 0 40 HEAB CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc(S(N)(=O)=O)ccc1F 6915021 AUKHAJUQFAFMGI-UHFFFAOYSA-N 408.451 2.067 0 40 HEAB CCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3cccc(C)c3)C2)cc1 8038664 BPQYULHOTPYLGY-SFHVURJKSA-N 423.469 2.233 0 40 HEAB COc1ccc(CCNC(=O)CSc2nc(Cl)nc3nc[nH]c23)cc1OC 9421390 BYEMAVGQHFQMAH-UHFFFAOYSA-N 407.883 2.475 0 40 HEAB CCN1CCOc2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2C1=O 9828192 RIAWWOSLDFIRNN-UHFFFAOYSA-N 403.460 2.300 0 40 HEAB O=C(NCCc1cccc(F)c1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 9920388 MLACPYXIYBFQFC-UHFFFAOYSA-N 405.476 2.410 0 40 HEAB O=C(Nc1ccc(F)cc1F)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1 12030798 SOXCRDOCBJSSNJ-AWEZNQCLSA-N 415.439 2.178 0 40 HEAB C=C1c2cc3c(cc2C[C@@H]2N1C(=O)[C@H](C)N1C(=O)c4ccccc4[C@@]21O)OCCCO3 12888737 UXSPXGUJOHSEOX-KLGSUFROSA-N 418.449 2.275 0 40 HEAB biogenic CNS(=O)(=O)Cc1ccccc1CNC(=O)c1ccc(NC(=O)C2CC2)cc1 12892429 OOGQIPIZSZYPTL-UHFFFAOYSA-N 401.488 2.014 0 40 HEAB COc1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)c(OC)c1 15360507 CZAOMSDBBMSJQM-UHFFFAOYSA-N 404.488 2.434 0 40 HEAB Cc1ccccc1-c1noc([C@H]2CN(S(=O)(=O)CCc3ccncc3)CCO2)n1 19237521 XDEDTAASXFVNNF-GOSISDBHSA-N 414.487 2.386 0 40 HEAB COc1ccccc1CN1CCc2nc([C@H]3CCN(C(=O)[C@@H]4C[C@@H]4C)C3)[nH]c(=O)c2C1 19462762 UBJARVAUGANOPS-RYQLBKOJSA-N 422.529 2.309 0 40 HEAB CCCN1C(=O)N[C@@H](CC(=O)N2CCC(c3nc(C)n4c(C)csc34)CC2)C1=O 19502502 LCTYFIBWNXPWDA-HNNXBMFYSA-N 417.535 2.439 0 40 HEAB COc1cccc2c(C)c(C(=O)N3CCc4nc(N)c(C(=O)N(C)C)cc4C3)[nH]c12 19701080 FKKDPTPQHIYXQS-UHFFFAOYSA-N 407.474 2.362 0 40 HEAB CC(=O)N[C@H]1C[C@@H](CCNC(=O)c2cccnc2N)O[C@@H](c2cc(F)cc(F)c2)C1 19712389 QUGGCCVLZYWYNC-YQVWRLOYSA-N 418.444 2.487 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)C2CCCCC2)cc1 19943180 PULCAGYVDHVHEL-UHFFFAOYSA-N 423.579 2.183 0 40 HEAB Cc1nccn1-c1ccccc1CNC(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 20111501 HPNHYZRAYYSISA-UHFFFAOYSA-N 416.478 2.402 0 40 HEAB O=C(NCCN1CCOCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 20568033 PHWIJVQDQVTIRJ-OAQYLSRUSA-N 415.515 2.116 0 40 HEAB COc1ccc([C@H](NC(=O)CN2CCc3cc(S(N)(=O)=O)ccc32)C(C)C)cc1 22065328 IJSGOSNGJWEALO-OAQYLSRUSA-N 417.531 2.219 0 40 HEAB Cc1cccc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 22229527 VHJFCABUMHEITC-UHFFFAOYSA-N 415.515 2.077 0 40 HEAB COc1ccc(C)cc1NC(=O)C(=O)NC[C@@H](c1ccc(C)cc1)N1CCN(C)CC1 22582838 DICLFCOSZDFPEZ-NRFANRHFSA-N 424.545 2.355 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(C)C[C@H]2COc3ccccc3O2)cc1C 24663889 SIWVLVOMBMNHAV-KRWDZBQOSA-N 418.515 2.222 0 40 HEAB COc1ccc(S(=O)(=O)N(C)[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1OC 24839487 JMXDCVBFSUEFSE-ZDUSSCGKSA-N 413.517 2.489 0 40 HEAB Cc1cc(C)n2nc(SCC(=O)N3CCN(Cc4ccccc4C)CC3)nc2n1 27112597 FBNXUQUMUMTYEG-UHFFFAOYSA-N 410.547 2.486 0 40 HEAB O=C(O)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCCc4cccc(F)c43)cc2)C1 32084816 UQVZJOOMEKKDHD-CQSZACIVSA-N 418.446 2.405 0 40 HEAB CC(C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1cccc(C(F)(F)F)c1 32104842 MVIWQBVHTKTVLQ-KBPBESRZSA-N 421.441 2.155 0 40 HEAB COc1ccc(CN2CCCN(C(=O)[C@H]3CCCN(c4ncccn4)C3)CC2)cc1 32795855 NHUZJSYMSCPVRM-FQEVSTJZSA-N 409.534 2.436 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@@H]1CC(c2cccc(F)c2)=NO1 36398223 DGBIHQOFHOUPDM-IBGZPJMESA-N 417.462 2.158 0 40 HEAB O=C(Nc1nc(CC(=O)N2CCn3c2nc2ccccc23)cs1)c1ccc(=O)[nH]c1 36709239 AQQVJFMQXGVJRN-UHFFFAOYSA-N 420.454 2.023 0 40 HEAB O=C(NCC1CCN(C(=O)c2cc3ccccc3o2)CC1)C(=O)Nc1cccnc1 43942431 KOLZKUMUKSZFTR-UHFFFAOYSA-N 406.442 2.435 0 40 HEAB CN1C(=O)c2ccc(C(=O)Nc3cc(C(N)=O)ccc3N3CCCCC3)cc2C1=O 44220837 XPOAICUPEYGSSV-UHFFFAOYSA-N 406.442 2.254 0 40 HEAB CCCOc1ccc([C@@H](C)NC(=O)NCCn2nc3ccccn3c2=O)cc1OC 58158624 VKAOLPDDWVKTEG-OAHLLOKOSA-N 413.478 2.354 0 40 HEAB COCCN1C(=O)c2ccc(C(=O)NCCn3ccc4cc(OC)ccc43)cc2C1=O 71288840 IZPLGNWXPFYVFZ-UHFFFAOYSA-N 421.453 2.322 0 40 HEAB COc1cc(CN2CCc3c(O)nc(N4C[C@H](C)O[C@@H](C)C4)nc3C2)ccc1O 72347236 GDYQIXZJHTUWHC-KBPBESRZSA-N 400.479 2.068 0 40 HEAB CN(CCN1CCCC1=O)CC(=O)NC[C@H](c1ccccc1Cl)N1CCCC1 83860897 BPBSWETVOXNDIV-LJQANCHMSA-N 406.958 2.147 0 40 HEAB Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)NC[C@@H](C)[S@@](C)=O 89520891 JMNVJEZYSXQCII-BLBHWQHRSA-N 402.442 2.329 0 40 HEAB Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCOCC2)c2coc3ccccc3c2=O)o1 96114141 KJOFDVGCSDGYCB-HNNXBMFYSA-N 411.410 2.141 0 40 HEAB biogenic COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCc1ccc3c(c1)OCO3)C=C2 96222860 WHSJUUSCEBPNKZ-UHFFFAOYSA-N 410.426 2.104 0 40 HEAB biogenic CCc1cc(O)n2nc([C@H]3CCCN(C(=O)Cn4nc(C)c(C(C)=O)c4C)C3)cc2n1 100138341 ICESMOIRJJOTDB-INIZCTEOSA-N 424.505 2.419 0 40 HEAB CS(=O)(=O)N(CC(=O)NCc1nc(-c2ccccc2)no1)c1ccc(F)cc1F 220098229 GDKQMOJSEZGPSA-UHFFFAOYSA-N 422.413 2.097 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NC1CCN(C)CC1 222764363 RHUNOMJMNRNNSF-UHFFFAOYSA-N 423.579 2.013 0 40 HEAB Cc1nccn1-c1ccc(CNC(=O)[C@H](c2ccccc2)N(C)S(C)(=O)=O)cc1 223387655 FSLYHGQYZZOSLB-FQEVSTJZSA-N 412.515 2.430 0 40 HEAB CSc1cccc(N(CC(=O)Nc2nnc(SC)s2)S(C)(=O)=O)c1 225619755 WZCNRONEPCRPOO-UHFFFAOYSA-N 404.564 2.387 0 40 HEAB O=S(=O)(NC[C@H](O)c1ccc2c(c1)OCCO2)c1ccc(Br)s1 253471508 CZNDLRYLACVRBZ-JTQLQIEISA-N 420.306 2.294 0 40 HEAB C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)[C@H](O)[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O 299817772 SOGONHOGEFLVPE-SHCPQGEISA-N 416.514 2.392 0 40 HEAB Cc1cccc(CN2CC[C@]3(CCn4c3nn(Cc3csc(C)n3)c(=O)c4=O)C2)c1 306135482 OSGGDCUMXZOMAZ-QFIPXVFZSA-N 423.542 2.074 0 40 HEAB C[C@H]1CN(c2ncc3c(n2)[C@]2(CCN(Cc4ccc(O)cc4)C2)COC3)C[C@@H](C)O1 306142210 WTMGLZOOEZPVDL-MFEFFIJZSA-N 410.518 2.470 0 40 HEAB CN1C[C@H](C(=O)NCc2ccc(F)cc2)OC2(CCN(C(=O)c3ccco3)CC2)C1 306144661 ZLKATQAKCHGKLR-LJQANCHMSA-N 415.465 2.041 0 40 HEAB CCN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)CC1 408554682 DGUQCKMREFPIGB-FQEVSTJZSA-N 415.559 2.405 0 40 HEAB COc1ccc(C)cc1NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OC)c(OC)c1 409393840 YPXXBOZTNHLPFF-CYBMUJFWSA-N 408.476 2.326 0 40 HEAB CCCc1nc(CN2CCC[C@@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)cs1 583621788 QTIJTKJSOBCAMZ-QGZVFWFLSA-N 417.579 2.451 0 40 HEAB Cn1cc(CCNC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c2ccccc21 604405562 QMEKNZYNPGKOHB-IBGZPJMESA-N 404.470 2.368 0 40 HEAB biogenic Cc1cnc(CNC(=O)C[C@@H]2COC[C@H]3CN(Cc4ccc(F)c(F)c4)C[C@@H]23)cn1 2055772011 QSLNBRZMRDYGMJ-LMMKCTJWSA-N 416.472 2.464 0 40 HEAB COc1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)c(OC)c1 652660 PDJMLNGMHPCTHX-UHFFFAOYSA-N 408.476 2.426 0 40 HEAB CCOc1cc(S(=O)(=O)N[C@H]2CCCC[C@@H]2C)c(OCC)cc1-n1cnnn1 1325333 ALWBLTHIUCWRRK-KBPBESRZSA-N 409.512 2.317 0 40 HEAB CCc1ccc(N2CN=c3s/c(=C4\C(=O)Nc5ccc(Cl)cc54)c(=O)n3C2)cc1 2245117 IODXEWRCMDOILV-ZCXUNETKSA-N 424.913 2.332 0 40 HEAB COc1ccc(OC)c(-n2c(-c3ccccc3)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)c1 4304067 VOIXFDKZHKYPEM-UHFFFAOYSA-N 417.425 2.349 0 40 HEAB CCCc1cc(N2CCN([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)nc(C)n1 4753852 SKXFZWDDWGEDLR-IBGZPJMESA-N 411.481 2.331 0 40 HEAB COCC(=O)N(CC(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2)C1CCCC1 4881697 SBPHKFXVKJICBH-LBPRGKRZSA-N 407.536 2.328 0 40 HEAB COc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc2c1OCCO2 5350993 OHCRQZVSLVVQQB-NSHDSACASA-N 401.371 2.379 0 40 HEAB Cc1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1C1CCCCC1 5865330 VHQDAIGGAIEMTA-UHFFFAOYSA-N 409.537 2.470 0 40 HEAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1 6534619 KZILWQXAIORQII-IBGZPJMESA-N 421.497 2.240 0 40 HEAB Cc1cn2c3c(=O)n(CC(=O)c4ccccc4)c(=O)n(C)c3nc2n1-c1ccccc1 6909029 YUQPCNZPXINEFF-UHFFFAOYSA-N 413.437 2.330 0 40 HEAB O=C([C@@H]1COc2ccccc2O1)N(Cc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 6931211 KBWBYSAWSDEUSQ-LPHOPBHVSA-N 405.447 2.181 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 8312805 NHPSJIWJCZGJMZ-CYBMUJFWSA-N 413.455 2.215 0 40 HEAB CCCCN1C(=O)N[C@H](c2ccc(C(=O)OC)cc2)C(C(=O)N2CCOCC2)=C1C 8428710 SHUQNOZBNJKHBB-LJQANCHMSA-N 415.490 2.472 0 40 HEAB O=C1NC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C(=O)N1Cc1ccccc1 8769351 XRKKEONXPJWTPJ-UHFFFAOYSA-N 417.462 2.101 0 40 HEAB COCCCNc1sc(S(C)(=O)=O)nc1S(=O)(=O)c1ccc(Cl)cc1 8912362 IBFMDBCMKGJMDK-UHFFFAOYSA-N 424.953 2.481 0 40 HEAB O=C(Cn1cc(Br)c(=O)[nH]c1=O)OCCSc1ccc(Cl)cc1 9223120 DJWOATNUKWBTBH-UHFFFAOYSA-N 419.684 2.288 0 40 HEAB COc1ccc(-c2ccc(=O)n(CCNC(=O)c3cc(OC)cc(OC)c3)n2)cc1 9660862 NTYBYRUQEMKNAY-UHFFFAOYSA-N 409.442 2.366 0 40 HEAB COc1ccccc1N1CCN(C(=O)c2ccc(NS(C)(=O)=O)c(C)c2)CC1 10112969 VVTOSVZCGMPPAJ-UHFFFAOYSA-N 403.504 2.338 0 40 HEAB Cc1cccc(COc2cccc(N3CCn4c3nc3c4c(=O)n(C)c(=O)n3C)c2)c1 11692393 CWXFOZHDXVUHOF-UHFFFAOYSA-N 417.469 2.473 0 40 HEAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@@H](NC(=O)CN2C(=O)CSC2=O)C1 12238456 FXJSVFNRNKDKIJ-AWEZNQCLSA-N 411.487 2.364 0 40 HEAB CC1(C)Cn2c(nc(=O)c3c2NC(=O)[C@]3(NC(=O)c2ccccc2)C(F)(F)F)S1 12402479 RGHSZXRELJESGO-KRWDZBQOSA-N 424.404 2.267 0 40 HEAB O=C(c1c[nH]nc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12525080 FQDCSKSHYRCNGE-UHFFFAOYSA-N 414.462 2.363 0 40 HEAB O=C(NC1CC1)[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12754722 GKXQTJXHWZTIBA-HXUWFJFHSA-N 417.506 2.152 0 40 HEAB C[C@@H](OC(=O)CC[C@H]1NC(=O)NC1=O)C(=O)Nc1ccc(Oc2ccccc2)cc1 12800512 NXAKNGZUSJCNAT-CXAGYDPISA-N 411.414 2.337 0 40 HEAB COc1ccc(S(=O)(=O)NC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 12891984 HETIZVWHJPKYGH-UHFFFAOYSA-N 424.544 2.135 0 40 HEAB CC(C)n1ncc2cc(NC(=O)Cn3c(=O)ccn(Cc4ccccc4)c3=O)cnc21 12999350 DDTNQOBAJYABTA-UHFFFAOYSA-N 418.457 2.023 0 40 HEAB CCOc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1 13007214 YLEZLLVKHICILD-UHFFFAOYSA-N 404.488 2.241 0 40 HEAB O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1ccc(I)cc1 13145337 DWPWNBDKIAUZNI-CHWSQXEVSA-N 410.211 2.181 0 40 HEAB COc1ccccc1NC(=O)c1cnc([C@@H]2CCN(C(=O)c3nccn3C)C2)nc1C 19766092 BUBHXNSOCPTRRF-OAHLLOKOSA-N 420.473 2.409 0 40 HEAB COc1ccc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(OC)c1 19928566 NVENBHGCKJBYME-UHFFFAOYSA-N 413.474 2.189 0 40 HEAB C[C@H](C(=O)NC1CC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@@H](C)[C@@H]2[C@H]1O 20466920 PWHWTFHOOPLRCQ-FJXYBBKBSA-N 414.550 2.313 0 40 HEAB biogenic,in-vitro COCCN1C(=O)c2ccccc2[C@H](C(=O)N[C@H](C)C(=O)OC)C12CCCCC2 20745851 OCDWOEGJEMRUPL-CRAIPNDOSA-N 402.491 2.253 0 40 HEAB Cc1ccccc1OC[C@@H](C)NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 22368236 CRCRGCHDPGHSTM-OAHLLOKOSA-N 420.487 2.073 0 40 HEAB CC[C@H](NC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)c1ccc(Cl)cc1 22656770 LSLWMVNTCIWTOJ-LBPRGKRZSA-N 424.288 2.008 0 40 HEAB COc1ccccc1N1CCN(c2nc(N3CCCC3)nc(N3CCCC3)n2)CC1 22976820 FEVWHGWYZRDIAT-UHFFFAOYSA-N 409.538 2.407 0 40 HEAB Cc1nn(C)c2ncc(NC(=O)Cc3ccc(S(=O)(=O)N4CCCC4)s3)cc12 24465013 SGURZIZJAQOQKS-UHFFFAOYSA-N 419.532 2.304 0 40 HEAB CNC(=O)[C@H]1CN(C(=O)CCC(=O)c2ccc3c(c2)OCCCO3)c2ccccc2O1 24762876 DONGJDSMRJODED-OAQYLSRUSA-N 424.453 2.351 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)N[C@@H](C(=O)OC)C(C)C)c(Br)c1 32770605 NTOVPIDSVQXLGF-CYBMUJFWSA-N 422.297 2.102 0 40 HEAB CN(C)S(=O)(=O)c1ccc(-c2nnc(NC(=O)COc3ccc(F)cc3)o2)cc1 35590030 SPIQJHYAVPOHQT-UHFFFAOYSA-N 420.422 2.144 0 40 HEAB COC(=O)[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)C(C)C 35686382 AORSPAFIPZUWAV-IBGZPJMESA-N 408.454 2.453 0 40 HEAB Cc1cc(CN2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)on1 40013315 VFOSBIKUQMQSCK-FQEVSTJZSA-N 422.485 2.262 0 40 HEAB COc1cccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[nH]c(=O)c32)c1 40389064 TZOJPZUYANWWFG-WFASDCNBSA-N 411.462 2.222 0 40 HEAB CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1 58158400 ONRLBTYNQNLPOM-UHFFFAOYSA-N 422.529 2.487 0 40 HEAB O=C(c1ccccn1)N1CC[C@H](NS(=O)(=O)c2ccc(Br)cc2)C1 79110995 NYACXZKQWGSJOJ-ZDUSSCGKSA-N 410.293 2.037 0 40 HEAB COC(=O)c1cc(S(=O)(=O)N(C)Cc2nnc(C3CC3)n2C)c(Cl)cc1F 84304287 NYXOOKCCIOQTJA-UHFFFAOYSA-N 416.862 2.092 0 40 HEAB Cc1nc2nnc3ccc(C(=O)NCCN4CCOCC4)cc3c2n1C1CCCC1 96146615 YMYFRLFWGWAVPH-UHFFFAOYSA-N 408.506 2.465 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1CC(=O)N[C@H](C)c1ccco1 105679328 USNDETRPNLOYKU-QRQCRPRQSA-N 421.501 2.432 0 40 HEAB CCOc1ccccc1CNC(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 219444712 WJPCSHOBAXRTDQ-UHFFFAOYSA-N 402.472 2.326 0 40 HEAB COc1cc(C)c(S(=O)(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1C 223431153 ZBDVVRWTGSSXSS-UHFFFAOYSA-N 424.544 2.314 0 40 HEAB CN([C@@H](C(=O)NCc1nc(-c2cccs2)no1)c1ccccc1)S(C)(=O)=O 225153446 SLKKRXCWHBQWTL-OAHLLOKOSA-N 406.489 2.047 0 40 HEAB S=C(NC[C@H]1CCCO1)Nc1nc(Sc2ncccn2)cc(N2CCCC2)n1 225907072 XVEBREFCEIVSPU-CYBMUJFWSA-N 417.564 2.483 0 40 HEAB COc1cccc(OC)c1CNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 226020181 NIDIJKKLKZSZJD-UHFFFAOYSA-N 412.895 2.294 0 40 HEAB COC(=O)[C@@H]1C[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)[C@H]2N1C(=O)OC 254760659 AKYNJSOECBBYGA-BPQIPLTHSA-N 416.455 2.319 0 40 HEAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)Cn3cccnc3=O)C2)o1 257299796 RRPWMEDNKSNVJO-QGZVFWFLSA-N 408.458 2.237 0 40 HEAB COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c1c(=O)c(C(=O)O)cn2C1CC1 390822378 QDFWHIIKCAVYBM-XHDPSFHLSA-N 401.438 2.371 0 40 HEAB Cc1ccc(CNC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 408704950 WBTVMRTXSNMCAW-HNNXBMFYSA-N 404.488 2.237 0 40 HEAB COc1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC 409389344 HFONXWXNOJVCJW-LBPRGKRZSA-N 424.475 2.027 0 40 HEAB CC[C@H]1Oc2ccc(S(=O)(=O)NC(=O)c3cccc4ncccc34)cc2NC1=O 585281028 DGSJDXQKIWTFON-QGZVFWFLSA-N 411.439 2.463 0 40 HEAB CC(=O)N1CCN(CC2(O)CCCCC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 1615188835 XQGAXEAVGNYCNO-HSZRJFAPSA-N 404.551 2.273 0 40 HEAB CN(Cc1ccncc1)C(=O)CN1Cc2ccccc2NC2(CCNCC2)CC1=O 2037988987 QEJMNPWDMHIAAR-UHFFFAOYSA-N 407.518 2.007 0 40 HEAB COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@H]1C(=O)NC[C@@H]1CCCO1 4074108 ZEMOGYCHCQGORA-MAAWUACBSA-N 406.504 2.347 0 40 HEAB biogenic COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccccc2)CC3)cc1 4586307 SETIDBHNDDITDT-UHFFFAOYSA-N 416.499 2.349 0 40 HEAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1Cl 5016585 GGWWTHRHLSVPPX-UHFFFAOYSA-N 410.879 2.378 0 40 HEAB C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1 6957472 KFMNKADLXIHEMN-OAHLLOKOSA-N 407.923 2.356 0 40 HEAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1 8770320 VLXPLAFQNFRCGL-LLVKDONJSA-N 424.862 2.374 0 40 HEAB COc1ccc2[nH]cc(CCNC(=O)CCCn3nnc4ccccc4c3=O)c2c1 9420633 KZLRVOWFTVSKLX-UHFFFAOYSA-N 405.458 2.421 0 40 HEAB CCOc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1ccc(OC)cc1 9926557 WDNWYJAAGJUWNN-GOSISDBHSA-N 411.458 2.063 0 40 HEAB O=S(=O)(c1ccc(SCc2nnnn2-c2ccccc2)nc1)N1CCCC1 10037777 XWAWAOIXCIOBIK-UHFFFAOYSA-N 402.505 2.134 0 40 HEAB Cc1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)c(C)c1 11858176 SUYUYUVBDCQOJV-AWEZNQCLSA-N 408.501 2.417 0 40 HEAB CCOc1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1 11858198 LYCRCQOXRUETNH-CYBMUJFWSA-N 424.500 2.199 0 40 HEAB CN(C)c1ccc(CC(=O)N2CCC(O)(Cn3cnc4ccccc4c3=O)CC2)cc1 12144073 OYNDDKLIGOESQB-UHFFFAOYSA-N 420.513 2.059 0 40 HEAB CCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C 12231431 AGVLOWJUCURUAH-UHFFFAOYSA-N 412.881 2.421 0 40 HEAB O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)c1cc(F)cc(F)c1 12759077 VHLYKCIQXVHQPT-UHFFFAOYSA-N 410.442 2.057 0 40 HEAB COc1ccc(C2=NN(C(=O)CN3CCCC[C@H]3C(N)=O)[C@@H](c3ccco3)C2)cc1 14086073 CRLSNSVIRVVLNU-RBUKOAKNSA-N 410.474 2.306 0 40 HEAB CCOc1ccc(NC(=O)CCNC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 16031354 XMZFVIHXDZKBHP-DLBZAZTESA-N 424.501 2.405 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 18948318 MJSQSSGMJGBICU-UHFFFAOYSA-N 421.409 2.452 0 40 HEAB Cn1nccc1CN1CCC[C@@H](c2nc(N3CCOCC3)ncc2-c2ccncc2)C1 19289231 ALYHRFNVUDBJKY-LJQANCHMSA-N 419.533 2.488 0 40 HEAB COc1cccc([C@@H]2CN(C(=O)CN3C[C@H](C)O[C@@H](C)C3)C[C@H]2c2csnn2)c1 19497433 TUXGCXQZIJEYIK-STEAMIEHSA-N 416.547 2.366 0 40 HEAB CCC(CC)C(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccncc1)C2 19500173 BTGCFEINZBXHKC-IBGZPJMESA-N 423.517 2.463 0 40 HEAB CN(C)S(=O)(=O)N1CCO[C@@H](c2nccnc2-c2cccc(C(F)(F)F)c2)C1 19693086 KUYUIQKAEFJSHE-CQSZACIVSA-N 416.425 2.342 0 40 HEAB Cc1ccc(C(=O)NCCS(=O)(=O)c2ccc(F)cc2)cc1N1CCOCC1 19716617 ILFJHMWUXPHRET-UHFFFAOYSA-N 406.479 2.174 0 40 HEAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(OC)c(OC)c2)cc1 20013647 GWABSGYICUJOKJ-UHFFFAOYSA-N 422.503 2.039 0 40 HEAB CN(C)CCCNC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 20450644 OBLDHGHQILAQAB-UHFFFAOYSA-N 419.950 2.089 0 40 HEAB O=C(c1cccc(-n2cnnn2)c1)N1CCN(Cc2nc3ccccc3s2)CC1 23956258 JZWMRYCAWOJHLA-UHFFFAOYSA-N 405.487 2.230 0 40 HEAB Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)N[C@]3(C)CCS(=O)(=O)C3)c12 26985562 KHEPZQLAZRBRBV-GOSISDBHSA-N 404.517 2.312 0 40 HEAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)NC[C@H]4CCCO4)CC3)cccc2c1 28057003 XJWUILLJIKDDMQ-GOSISDBHSA-N 417.531 2.239 0 40 HEAB COc1cccc(C(=O)N2CCN(Cc3nc(Cc4ccccc4)no3)CC2)c1O 32914488 JMHWXQFEMMYOHU-UHFFFAOYSA-N 408.458 2.333 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)NC[C@H]2COc3ccccc3O2)c1 32995841 BZYPJJCEYUPIPT-AWEZNQCLSA-N 422.478 2.426 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1ccccc1F 36398672 PXNPOASUHSZFTH-UHFFFAOYSA-N 417.506 2.259 0 40 HEAB COc1cc2c(cc1OC)CN(CN1C(=O)C(=O)N([C@H]3CCCC[C@H]3C)C1=O)CC2 37201818 JUGSVHNCYUYHLE-PBHICJAKSA-N 415.490 2.389 0 40 HEAB CCOC(=O)C1CCN(C(=O)CN(CC)S(=O)(=O)c2ccc(Cl)cc2)CC1 39986863 RHQQMHNFQXWPDQ-UHFFFAOYSA-N 416.927 2.152 0 40 HEAB Cc1ccc([C@@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)C2CC2)cc1 40024479 WLTUVHPXPPNJNE-HXUWFJFHSA-N 417.531 2.236 0 40 HEAB C[C@@H]1CCCN(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)C1 47110812 LYOBYWQBNPDLNC-RTBURBONSA-N 407.580 2.326 0 40 HEAB C[C@@H](C(=O)Nc1cccc(F)c1)N1CCN(C[C@@H](O)c2ccc3c(c2)OCO3)CC1 48237581 YEAFPXIHGIYSNM-HNAYVOBHSA-N 415.465 2.233 0 40 HEAB COc1nn(C)cc1C(=O)N1CCC[C@@H](C(=O)Nc2nc3c(s2)CCCC3)C1 49030519 FSHCFZZNZMHOIO-GFCCVEGCSA-N 403.508 2.255 0 40 HEAB O=C(CN1C(=O)COc2cc(Br)ccc21)NCCc1ccc(O)cc1 54633676 CLHNFJCTWFZKLN-UHFFFAOYSA-N 405.248 2.239 0 40 HEAB O=C(CNC(=O)CNC(=O)c1sc2ccccc2c1Cl)NCC(F)(F)F 57008425 IXEOXXGOKCBMPK-UHFFFAOYSA-N 407.801 2.079 0 40 HEAB CC(=O)N(C)C1CCN(C(=O)[C@H](CC(C)C)NS(=O)(=O)c2ccc(C)cc2)CC1 58004065 SAOXQDXBFYLJLL-FQEVSTJZSA-N 423.579 2.157 0 40 HEAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)CN1CCCC1=O 69351741 PEXINZJHNWEANJ-BBRMVZONSA-N 407.898 2.080 0 40 HEAB CC(=O)[C@@H](C)OC(=O)CN1CCN(Cc2ccc(Br)cc2F)CC1 72294520 KGKMUUDAILRWIF-CYBMUJFWSA-N 401.276 2.227 0 40 HEAB CCNC(=O)N1CCc2ccc(NS(=O)(=O)c3ccsc3C(=O)OC)cc21 72301076 PFLGYQFBXINIQX-UHFFFAOYSA-N 409.489 2.428 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(CSc3nccn3C)CC2)cc1 90608186 PCQUBMZNROCTAS-UHFFFAOYSA-N 422.576 2.315 0 40 HEAB CS(=O)(=O)Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1F 95424598 MUZAWMQQKIQGMU-KRWDZBQOSA-N 419.434 2.104 0 40 HEAB COc1ccc2c(c1)O[C@]1(C[C@@H]3CC[C@@H]1C[C@@H]3C(=O)N1CCC[C@H](CO)C1)NC2=O 100182004 IRPMZNGKUFHNRT-NCMNBQGQSA-N 414.502 2.181 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21)Nc1cccc(F)c1 101416202 XDFABBKPWDMYOO-JKSUJKDBSA-N 401.785 2.411 0 40 HEAB CS(=O)(=O)N(CCCC(=O)NCCCc1ccco1)c1ccc2c(c1)OCCO2 113965971 PGQJBRPRGPTFQI-UHFFFAOYSA-N 422.503 2.346 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)CC1 222624488 SCQXPYUREWPVHC-UHFFFAOYSA-N 407.536 2.359 0 40 HEAB Cc1csc([C@@H](Cc2ccsc2)NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)n1 247953464 KYMRFNXNMFRXLX-LSDHHAIUSA-N 413.590 2.032 0 40 HEAB CN(C)c1ncc2c(n1)[C@]1(CCN(C(=O)c3ccc4c(c3)OCCCO4)C1)COC2 248122039 NKEAOTSMTKVCMZ-QFIPXVFZSA-N 410.474 2.018 0 40 HEAB CCn1nc(C(=O)NC[C@@]2(c3ccccc3)CC[C@H](O)[C@@H](NC(C)=O)CC2)cc1C 257235789 GZMDDGJRBXFMGP-RRPUWOKSSA-N 412.534 2.319 0 40 HEAB Cc1nc([C@@H]2CCN(C(=O)[C@H]3CCCO3)C2)nc(C)c1CC(=O)N1CCCCC1 257319516 VSXGFUAHMGBRTH-IEBWSBKVSA-N 400.523 2.143 0 40 HEAB CSc1ncc(C(=O)N2CC[C@]3(COCc4cnc(NC5CC5)nc43)C2)c(C)n1 503776759 MLUAOWBAXIBRLQ-HXUWFJFHSA-N 412.519 2.185 0 40 HEAB CCOc1ncccc1C(=O)N1CCC[C@@]1(COC(C)=O)CC(=O)N1CCCC1 643587043 QBCSCSRZLRGUJZ-NRFANRHFSA-N 403.479 2.031 0 40 HEAB O=C(CC1(N2Cc3ccccc3C2=O)CCSCC1)N[C@@H]1CC(=O)N(C2CC2)C1 1565524946 ZDSNWHUSVGCQDT-MRXNPFEDSA-N 413.543 2.178 0 40 HEAB Cc1cc(C)n(-c2cc(N3CCN(c4cc(C(F)(F)F)ncn4)CC3)ncn2)n1 1889148859 YKMOXKPMBYZRKS-UHFFFAOYSA-N 404.400 2.415 0 40 HEAB NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)cc1 2389924 WYYGYZWOHCKYSI-UHFFFAOYSA-N 402.867 2.142 0 40 HEAB C[C@H](OC(=O)c1cc2ccccc2cc1O)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3348054 GFDFWBDKRCWASF-LBPRGKRZSA-N 414.439 2.377 0 40 HEAB Cc1ccccc1OCC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 3438827 XWJZQKPIPXFQBN-UHFFFAOYSA-N 402.495 2.151 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccc(F)cc2)cc1 4569273 JBJYJMZROMLJJF-KRWDZBQOSA-N 419.478 2.042 0 40 HEAB O=C(CN1C(=O)NC2(CCCC2)C1=O)OCCOc1ccc(Br)cc1 5874238 VJSTWQHOSUVTBZ-UHFFFAOYSA-N 411.252 2.236 0 40 HEAB CC[C@@H](C)NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 6060692 SMONCJYZQRSNBE-GFCCVEGCSA-N 401.440 2.135 0 40 HEAB COCCCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 6214070 GHHONUSWLYHRDD-UHFFFAOYSA-N 406.504 2.352 0 40 HEAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@H](C)Oc1ccccc1)n2CC 6653710 YXHVXZLSTFNUTQ-AWEZNQCLSA-N 414.462 2.217 0 40 HEAB CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NC1CC1 6662537 XOLPQQYJPFBICI-RZQQEMMASA-N 401.532 2.454 0 40 HEAB COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnc(C(F)(F)F)n1C 7063110 UECPQSZSPVCZNS-UHFFFAOYSA-N 410.399 2.343 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3Cl)CC2)cc1 7805206 ZLFIDFZFIOFHII-UHFFFAOYSA-N 408.907 2.424 0 40 HEAB Cc1cccc(NC(=O)CN(C)CC(=O)NCC(=O)Nc2ccc(F)cc2)c1C 8152777 CTCAVXFEPJJGRS-UHFFFAOYSA-N 400.454 2.068 0 40 HEAB Cc1cccc2nc(C(=O)OCCOc3ccc(S(=O)(=O)N(C)C)cc3)cn12 8482834 PCHNGHABURUKIE-UHFFFAOYSA-N 403.460 2.129 0 40 HEAB CCOC(=O)[C@@H]1[C@H](c2ccccc2OC(F)F)NC(=S)N[C@]1(O)C(F)(F)F 8986753 AUVIOSSGWOQATF-PKFCDNJMSA-N 414.352 2.237 0 40 HEAB COc1cc(/C=C/C(=O)N2CCC3(CC2)NCCc2nc[nH]c23)cc(OC)c1OC 8994600 OVSVXKLBXSZIGR-SNAWJCMRSA-N 412.490 2.112 0 40 HEAB C[C@@H]1CCCC[C@@H]1NC(=O)CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 9531187 WQEOLZRKYHJONI-KBMXLJTQSA-N 401.463 2.311 0 40 HEAB CCN(c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1)S(C)(=O)=O 10010037 WWRWOJTZDPRHQG-UHFFFAOYSA-N 417.531 2.200 0 40 HEAB O=C(N[C@H]1CCOc2ccccc21)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 10219196 XMDZAUSLTROEMQ-LPHOPBHVSA-N 416.499 2.398 0 40 HEAB Cn1c(=O)c2c(ncn2Cc2csc(COc3ccc(Cl)cc3)n2)n(C)c1=O 10432371 FNECFLNVJCCBGB-UHFFFAOYSA-N 417.878 2.171 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2cc(C3CC3)nn2-c2ccccc2)NC(=O)N[C@H]1C 13163891 NESZIQGCVDJOGN-ZDUSSCGKSA-N 424.457 2.425 0 40 HEAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccccc1C(=O)NCc1ccco1 13685185 FEICVWZTFKGNRQ-CALCHBBNSA-N 421.453 2.489 0 40 HEAB COc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 14738341 CRWWLQURQJKZOL-OAHLLOKOSA-N 420.487 2.122 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCc2ccc3c(c2)OCCO3)cc1 14866946 XFWJREZIAMHBQD-UHFFFAOYSA-N 418.515 2.461 0 40 HEAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)NC[C@H]1COc2ccccc2O1 14899140 BRXAYLHDHCBGJW-LBPRGKRZSA-N 421.379 2.259 0 40 HEAB CN(C)c1cc([C@H]2CCCN(C(=O)Cc3cccnc3)C2)nc(-c2cnccn2)n1 19584670 JIIYPRONWFFPJO-KRWDZBQOSA-N 403.490 2.343 0 40 HEAB COc1cccc(OC)c1C(=O)N1CCN(C(=O)[C@@H]2CCN2C2CCCCC2)CC1 19656000 AWAMCEKDFBRHAR-SFHVURJKSA-N 415.534 2.395 0 40 HEAB Cc1nc(-c2cncnc2[C@@H]2CCN(S(=O)(=O)c3ccc(F)c(C)c3)C2)no1 19693782 QEYJCUGMPWJGMO-CYBMUJFWSA-N 403.439 2.461 0 40 HEAB CNC(=O)c1cnc([C@H]2CCN(C(=O)c3cc(-c4cccc(OC)c4)n[nH]3)C2)nc1C 19757535 PPSOFMQSVAMSRY-HNNXBMFYSA-N 420.473 2.173 0 40 HEAB Cc1noc(C)c1S(=O)(=O)NC[C@@H](c1cccnc1)S(=O)(=O)c1ccccc1 19797332 CTCHWOLARZOIRU-KRWDZBQOSA-N 421.500 2.180 0 40 HEAB O=C(O)CCC(=O)N(Cc1ccco1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 19818522 HAEOLDUUUKJWSF-HNNXBMFYSA-N 404.806 2.459 0 40 HEAB COc1ccc([C@@H](O)[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(CO)c1OC 19909175 BHLLOBXLOWXZDQ-RBUKOAKNSA-N 417.458 2.196 0 40 HEAB biogenic,in-vitro CCCCOc1ccc(S(=O)(=O)NCCNc2ccc(-n3cccn3)nn2)cc1 19924306 XNSFCIIGHKTNNL-UHFFFAOYSA-N 416.507 2.232 0 40 HEAB CCN1C(=O)C(=O)N(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)C1=O 23865671 LJOIJOPLCMRQDL-HXUWFJFHSA-N 423.469 2.420 0 40 HEAB CS(=O)(=O)NCCNC(=O)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1 29684641 XSQIASSJJLWHGY-UHFFFAOYSA-N 408.867 2.065 0 40 HEAB O=C(CN(C(=O)C(=O)Nc1ccc2c(c1)OCO2)c1cccnc1)NC1CCCCC1 35289258 BGCBQWBASRWBPG-UHFFFAOYSA-N 424.457 2.231 0 40 HEAB COC(=O)CNC(=O)c1ccc(NC(=O)N(C)CCOc2ccc(F)cc2)cc1 40104135 LKQNUTALGUFVRU-UHFFFAOYSA-N 403.410 2.271 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)COCC(F)(F)F)cc2)C[C@H](C)O1 40129110 AHINPSQFJZKMOU-RYUDHWBXSA-N 410.414 2.002 0 40 HEAB CS(=O)(=O)NC[C@H]1CCCN(C(=O)c2ccccc2C(=O)c2ccccc2)C1 40154390 IIJPUGTUVJBSAA-MRXNPFEDSA-N 400.500 2.319 0 40 HEAB O=C(Nc1ccc(CN2C(=O)CCC2=O)cc1)[C@@H]1CCCN(C(=O)N2CCCC2)C1 41615699 AWOSYOFNJKSIMN-QGZVFWFLSA-N 412.490 2.202 0 40 HEAB Cn1cc(C(=O)NC2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2)cn1 48300283 ZETJOTYIYKRUMX-UHFFFAOYSA-N 410.396 2.282 0 40 HEAB O=c1n(Cc2cccc(Cl)c2)nc2ccc(S(=O)(=O)N3CCCCC3)cn12 49407908 ICRQUEXHLIVJTQ-UHFFFAOYSA-N 406.895 2.372 0 40 HEAB O=C(Cn1c(=O)nc2n1C(=O)N(c1ccc(Cl)cc1)C2)NCc1ccc(F)cc1 49544951 FEWCACGIYIRJIJ-UHFFFAOYSA-N 415.812 2.142 0 40 HEAB CN(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccccc1 53207769 NYNOXFJKRANGTG-INIZCTEOSA-N 407.561 2.401 0 40 HEAB C[C@](O)(CNC(=O)CS(=O)(=O)Nc1ccc(N2CCCCC2)cc1)c1ccco1 72306636 JNHKISNNAZUDQA-FQEVSTJZSA-N 421.519 2.036 0 40 HEAB CCNC(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3ccc(OC)cc3)[C@@H]2CO)cc1 72321319 BJICWNIQWQCOJL-TZIWHRDSSA-N 413.474 2.298 0 40 HEAB biogenic,in-vitro CC(=O)Nc1cccc(NC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)c1 72325615 FXYHCAMWZLMSIY-IBGZPJMESA-N 406.442 2.235 0 40 HEAB biogenic Cn1nc(CC(=O)N2CCC(n3c(=O)oc4ccccc43)CC2)c2ccccc2c1=O 72347850 CVUGNRFGGYSKLS-UHFFFAOYSA-N 418.453 2.248 0 40 HEAB CN(C)S(=O)(=O)c1cccc(COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c1 89322699 CXIAJHSPJDVXPP-GOSISDBHSA-N 416.499 2.029 0 40 HEAB COc1ccccc1C(=O)NCCC(=O)N[C@@H]1CC(=O)N(C)[C@@H]1c1ccc(F)cc1 89374715 OYDIDWSIVYWFPB-DYESRHJHSA-N 413.449 2.042 0 40 HEAB C[C@@H]1C[C@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CCC1=O 95446996 UMGTUUAOFAXXGY-CHWSQXEVSA-N 414.911 2.305 0 40 HEAB CCOC(=O)C[C@@H](Sc1nnc(C)s1)C(=O)CN1C(=O)c2ccccc2C1=O 95481722 AFCCJSMDPYHYPH-CQSZACIVSA-N 419.484 2.126 0 40 HEAB COc1cccc(NC(=O)[C@H]2Cn3ccnc3C3(CCN(c4ncccn4)CC3)O2)c1 96091217 YHBNIXQHBFCHPV-GOSISDBHSA-N 420.473 2.215 0 40 HEAB O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CC[C@]2(O)CCCC[C@H]2C1 96125604 LLESRLFUSKXXRE-GHTZIAJQSA-N 406.548 2.241 0 40 HEAB COCCN1CC2(CCN(C(=O)C3CCC3)CC2)COc2ccccc2S1(=O)=O 96145181 RSBCPPMWSMFVHL-UHFFFAOYSA-N 422.547 2.125 0 40 HEAB Cc1ccc(C)c(C(=O)COC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1 100748166 BIPDLCDLDZHSGG-KWMUVFQMSA-N 407.466 2.473 0 40 HEAB COc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1N1CCCC1=O 216304796 WOILKTPPFPFNOV-UHFFFAOYSA-N 404.444 2.029 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)N(C)Cc2c(OC)cccc2OC)ccc1OC 223880168 PBNPTRDNUGCQTD-UHFFFAOYSA-N 422.503 2.283 0 40 HEAB Cc1ccc(OCCNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1C 225090528 TWVLPSLHTJKMFY-UHFFFAOYSA-N 402.472 2.314 0 40 HEAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 225643820 QYUJKGXLBNCIRJ-AWEZNQCLSA-N 409.483 2.325 0 40 HEAB COc1ccc(S(=O)(=O)NCc2cccnc2-c2ccsc2)cc1C(N)=O 225649589 MXOZDQCNVMBHOQ-UHFFFAOYSA-N 403.485 2.396 0 40 HEAB O=C(c1ccccc1)N1CCc2nc3n(c(=O)c2C1)CC1(CCN(CC2CC2)CC1)C3 306123253 AILVKZPNTFRENH-UHFFFAOYSA-N 418.541 2.490 0 40 HEAB Cc1ccccc1NS(=O)(=O)c1ccc(O[C@@H](C)C(=O)N2CCOCC2)cc1 408587434 BVWDQLZREJIIST-INIZCTEOSA-N 404.488 2.422 0 40 HEAB CC(C)OC(=O)c1ccccc1NC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 408617642 AUXDYGOVOCVFAS-IHPHSJBYSA-N 408.454 2.243 0 40 HEAB C[C@H](NC(=O)c1nc(N2CCCC2)ncc1Cl)C1(N2CCOCC2)CCCC1 607952964 CQXMAHTUPPPZCM-HNNXBMFYSA-N 407.946 2.494 0 40 HEAB COc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCCC4)c(OC)c1 958858 ZOMQIPNJAOYLJB-UHFFFAOYSA-N 400.460 2.388 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)c1 3260208 WUIAYQZQYWTJJH-INIZCTEOSA-N 418.229 2.325 0 40 HEAB NC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)sc2c1CCC2 3284311 LUTCMEGTGYJKLA-FNORWQNLSA-N 414.439 2.260 0 40 HEAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2nc3nccc(C)n3n2)cc1 3351930 IFGXNILRJHKXLR-UHFFFAOYSA-N 411.418 2.185 0 40 HEAB Cc1ccccc1-c1nc(SCCN2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1 4341311 SRXFFGZBDQAZRD-UHFFFAOYSA-N 411.531 2.191 0 40 HEAB C[C@H]1CN(C(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)C[C@@H](C)O1 4583954 FHZSOJFLZXAKJX-CALCHBBNSA-N 412.486 2.213 0 40 HEAB O=C(NCc1ccc(Cl)cc1)C(=O)Nc1cccc(N2CCCS2(=O)=O)c1 5339522 OYWUDDCBOWLMSX-UHFFFAOYSA-N 407.879 2.135 0 40 HEAB C[C@H]1CCCC[C@H]1NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1 5803182 FUGPYPIOAUWOPQ-NWDGAFQWSA-N 422.956 2.260 0 40 HEAB CCCCc1ccc(NC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1 5875168 LDZSOLDGTAKAAB-UHFFFAOYSA-N 401.463 2.376 0 40 HEAB CCOC(=O)c1ccc(N2C(=O)/C(=C\NN3CCOCC3)c3ccccc3C2=O)cc1 6053611 PDSSGMHLXHZAIF-HKWRFOASSA-N 421.453 2.228 0 40 HEAB O=S(=O)(c1cccc(CSc2nnc3n2CCCCC3)c1)N1CCOCC1 6098212 GVRINLHISGWAQB-UHFFFAOYSA-N 408.549 2.318 0 40 HEAB N=c1sccn1CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 6471159 JJEGBNCTGFLTDU-UHFFFAOYSA-N 414.940 2.496 0 40 HEAB CC(C)CCNC(=O)[C@@H]1[C@@H]2C(=O)N3[C@H](c4ccco4)CC(=O)[C@H](C)[C@@H]3[C@]23C=C[C@H]1O3 6624298 ABSCUOCHZNHNMO-JRQZFPLOSA-N 412.486 2.243 0 40 HEAB biogenic CCCC1(CCC)NC(=O)N(CC(=O)NCC(=O)Nc2ccccc2CC)C1=O 8502261 FOJGWEPYHHKHES-UHFFFAOYSA-N 402.495 2.195 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4CC4)s3)cc2)C[C@H](C)O1 9647160 JJBHWKNMDFADSS-RYUDHWBXSA-N 422.532 2.466 0 40 HEAB O=C1NC2(CCN(S(=O)(=O)c3cccs3)CC2)C(=O)N1Cc1ccccc1 9661075 IBLSQNCWGWBEIC-UHFFFAOYSA-N 405.501 2.023 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCN(C=O)CC3)ccc2C)cc1 10112091 PEGJXIFYVDLOHM-UHFFFAOYSA-N 401.488 2.018 0 40 HEAB CS(=O)(=O)NCCc1ccc(C(=O)NCc2cccc(NC(=O)C3CC3)c2)s1 10773741 RJHKXYNHZJOCAS-UHFFFAOYSA-N 421.544 2.118 0 40 HEAB C[C@H](NC(=O)c1ccco1)C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 11357766 FEGNPSNDWVTDKG-ZDUSSCGKSA-N 417.443 2.108 0 40 HEAB CN1[C@@H](C(=O)Nc2cc(Cl)ccc2O)C[C@@H](c2cccs2)NS1(=O)=O 12129962 VRNMSRYKHDISNG-NWDGAFQWSA-N 401.897 2.325 0 40 HEAB COc1ccc(OC)c(NC(=O)c2cc(C3CC3)n([C@H]3CCS(=O)(=O)C3)n2)c1 12229712 RTBNGSAYWWXWPU-ZDUSSCGKSA-N 405.476 2.390 0 40 HEAB CCOC(=O)c1ccc(N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)nc1 13000282 LVWUYTXREQWKHK-UHFFFAOYSA-N 403.504 2.468 0 40 HEAB Cc1c(O)ccc2c(CN3CCN(S(=O)(=O)c4cccs4)CC3)cc(=O)oc12 13038199 YHEFEFAQVAUJLU-UHFFFAOYSA-N 420.512 2.375 0 40 HEAB Cc1cc(=O)oc2cc(OCC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)ccc12 13039642 HHMHIDMZQRTDQV-HNNXBMFYSA-N 407.488 2.152 0 40 HEAB biogenic COc1ccc(C(=O)N2c3ccccc3C[C@H]2C)cc1S(=O)(=O)N1CCOCC1 16022881 VAVPTLMUZHJSJW-OAHLLOKOSA-N 416.499 2.308 0 40 HEAB Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)CCN3C(=O)NC(C)(C)C3=O)CC1)O2 19218172 WJVLZRPUFMVTGJ-UHFFFAOYSA-N 413.474 2.042 0 40 HEAB CCCCn1cc(S(=O)(=O)N2CCN(Cc3cn(CC)nc3C)CC2)c(C)n1 19502442 CKHDXJGHDFJMGF-UHFFFAOYSA-N 408.572 2.023 0 40 HEAB Cc1cnc(C(=O)N2CCCC[C@@H]2C2CCN(C(=O)c3csnn3)CC2)cn1 19746984 GQXYGUAICRLYCW-QGZVFWFLSA-N 400.508 2.184 0 40 HEAB COCC(=O)N1CCC(c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)CC1 19763919 XPWVEPBHURBTFC-UHFFFAOYSA-N 400.454 2.207 0 40 HEAB O=C(Nc1ccc2c(c1)OCCO2)c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl 19797447 LJTVLFNRNGEAFQ-UHFFFAOYSA-N 422.846 2.430 0 40 HEAB COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)N2CCN(C)CC2)cc1OC 19927785 CXHYJSPLWIYVLL-SSZFMOIBSA-N 415.515 2.310 0 40 HEAB O=C(Nc1cccc(S(=O)(=O)NC2CC2)c1)[C@H]1CC(c2cccc(F)c2)=NO1 32833445 CBXKCGOCVWLWQV-GOSISDBHSA-N 403.435 2.398 0 40 HEAB O=C(Nc1ccc(Br)cc1)[C@H]1Nc2cc(F)ccc2S(=O)(=O)N1 35507047 AVEYVVSOECOWAT-ZDUSSCGKSA-N 400.229 2.257 0 40 HEAB C[C@H]1CCCN(CCCNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)C1 49761088 PCOOBYJTYFWJEU-HNNXBMFYSA-N 401.960 2.199 0 40 HEAB Cc1ccc(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(Cl)cc2)cc1 55408396 SAQYBFXNRBLFFK-ROUUACIJSA-N 413.948 2.378 0 40 HEAB Cc1ccc(NC(=O)C(=O)NCCN2CCN(c3ccc(F)cc3)CC2)cc1F 56997847 GVRJWFLZOCLGLV-UHFFFAOYSA-N 402.445 2.150 0 40 HEAB CC(C)C(=O)N1CCC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 59735692 BVEPGOFUZYFHOP-GOSISDBHSA-N 407.536 2.447 0 40 HEAB CNc1nc([C@@H]2CCCN(C)C2)nc2c1CN(S(=O)(=O)c1ccc(F)cc1)CC2 72372302 APQVMYKYXHWRRT-CQSZACIVSA-N 419.526 2.214 0 40 HEAB COc1ccc2cnn(CC(=O)NCCn3ccc4c(C)cccc43)c(=O)c2c1OC 72403307 DIVXUAWFBRMQTP-UHFFFAOYSA-N 420.469 2.493 0 40 HEAB O=C(NCCn1nc(C2CC2)n(-c2ccccc2)c1=O)c1cc(=O)c2ccccc2o1 77197976 YZTPSFMTHFLLDY-UHFFFAOYSA-N 416.437 2.448 0 40 HEAB CS(=O)(=O)N1CCN(C(=O)C[C@H](Cn2cccc2)c2ccc(Cl)cc2)CC1 95472797 FIZYOECNXOFREG-QGZVFWFLSA-N 409.939 2.419 0 40 HEAB COc1ccc(NC(=O)C2=NO[C@@]3(CCCN(S(=O)(=O)CC(C)C)C3)C2)cc1 96225176 HQAMHIYWFYPBIE-IBGZPJMESA-N 409.508 2.230 0 40 HEAB NC(=O)C1CCN(C(=O)[C@@H]2[C@@H]3CC[C@@]4(CC(=O)c5cc(Cl)ccc5O4)[C@H]32)CC1 100123856 OJKJRCDGIWWPDW-ZEZXVUOJSA-N 402.878 2.424 0 40 HEAB Cc1cc(C)n(CCC(=O)N2CCCC[C@H]2c2cc3nc(C)c(C)c(O)n3n2)c(=O)n1 100146855 PRAYBZROCXUMNE-SFHVURJKSA-N 424.505 2.369 0 40 HEAB CC(C)C(=O)N1CCC[C@@H]1c1cc2nc3c(c(O)n2n1)CN(C1CCOCC1)CC3 100234192 VKXNSQVCAWYJFI-LJQANCHMSA-N 413.522 2.292 0 40 HEAB CCN1C[C@@H](c2cc(O)n3ncc(C(=O)Nc4cc(F)cc(F)c4)c3n2)CC1=O 100665845 BKLAGKHWBFKAAR-JTQLQIEISA-N 401.373 2.301 0 40 HEAB CN(C)[C@@H](CNc1c(N2CCN(c3ccc(F)cc3)CC2)c(=O)c1=O)c1ccccc1 101697236 WSXIOVPBQBNBSZ-FQEVSTJZSA-N 422.504 2.463 0 40 HEAB O=C(c1ccc(F)cc1)[C@@H](C(=O)N(CCO)Cc1ccccc1)n1ccccc1=O 199425182 KXOGWCYCMYKWLD-NRFANRHFSA-N 408.429 2.433 0 40 HEAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 222557092 NZCWZXKTFLVARD-NWDGAFQWSA-N 401.326 2.398 0 40 HEAB COC(=O)c1cc(NS(=O)(=O)c2cc(C(=O)OC)ccc2C)cc(C(=O)OC)c1 223838756 UZGFHMPBCXQDTC-UHFFFAOYSA-N 421.427 2.156 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2 223885603 MVVNDDUTWAIXTE-UHFFFAOYSA-N 410.879 2.194 0 40 HEAB COC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc(OC)c(C)c1 224640005 AFACYPHLECDPIA-UHFFFAOYSA-N 409.460 2.389 0 40 HEAB O=C(Cc1ccc2c(c1)OCO2)NCCN1Cc2cc(Cl)ccc2OCC1=O 225772279 BUZAQPYGPHVPLT-UHFFFAOYSA-N 402.834 2.149 0 40 HEAB CNC(=O)c1cccc([C@H]2CNCCN2CC(=O)Nc2ccc(N3CCCC3)cc2)c1 257340016 ZEDGHSZCJWXKNL-JOCHJYFZSA-N 421.545 2.231 0 40 HEAB CS(=O)(=O)N1C[C@H](C(=O)NCCc2ccc(F)cc2)Oc2ccc(Cl)cc21 260844187 GLCFMAZTOWLNFQ-QGZVFWFLSA-N 412.870 2.365 0 40 HEAB CCN1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)CC1 408713719 PWGHCTINHAJGMY-UHFFFAOYSA-N 409.552 2.038 0 40 HEAB C[C@@]1(CO)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2CN(Cc3nccs3)CCN21 514289812 OXDKVKSTJOEARY-PXNSSMCTSA-N 420.966 2.190 0 40 HEAB biogenic,in-vitro CCOc1ccc(-c2ccc(N3CCN(Cc4nnc5n4CCC5)CC3)nn2)cc1 1775974465 GXURJOBPGNXJSQ-UHFFFAOYSA-N 405.506 2.402 0 40 HEAB O=C(NCc1ccccc1)[C@H]1CC(=O)N(c2ccc(OCC(=O)N3CCCC3)cc2)C1 665307 IAGHOEXPZMLMQO-IBGZPJMESA-N 421.497 2.357 0 40 HEAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)o1 1028635 KNPFPXMLKVJIFZ-UHFFFAOYSA-N 420.365 2.451 0 40 HEAB COC(=O)c1ccc(/C=c2\sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)cc1 2349506 PINNTYBNJKYNMF-YVLHZVERSA-N 423.450 2.170 0 40 HEAB CCc1ccccc1NC(=O)CN(C)C(=O)COC(=O)[C@@H]1COc2ccccc2O1 3497945 OKGFZWUBNSMWAJ-IBGZPJMESA-N 412.442 2.029 0 40 HEAB COc1ccccc1CCC(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2 6081411 MTXBDMDYFOJVQI-UHFFFAOYSA-N 414.414 2.291 0 40 HEAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)N1CCCCC1 6679354 KMLWUJJHZYBGOW-UHFFFAOYSA-N 401.463 2.425 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)C(=O)OC 7402874 DNJKSLDOMKSMLZ-QAPCUYQASA-N 410.536 2.425 0 40 HEAB CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=CC=CN2CCS(=O)(=O)N=C12 7988118 SIRZRVRTEBUOAK-UHFFFAOYSA-N 400.287 2.449 0 40 HEAB NC(=O)c1ccsc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N 8659326 SZMGANVJKALCTL-UHFFFAOYSA-N 408.896 2.204 0 40 HEAB CC(=O)Nc1ccc(NC(=O)CCNS(=O)(=O)c2cccc(C(C)=O)c2)cc1 11558652 DTJIJVVSHGHDCW-UHFFFAOYSA-N 403.460 2.155 0 40 HEAB COC(=O)c1ccccc1NC(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1Cl 12004145 QZUBLNSEHAVINK-UHFFFAOYSA-N 422.846 2.445 0 40 HEAB O=C(CN1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2)NCc1ccc(F)cc1 12085572 HBEFAYCDHLWNIR-QFIPXVFZSA-N 410.449 2.006 0 40 HEAB CC1(C)CCCN(C(=O)CN2CC[C@]3(CCC2=O)CNC(=O)c2ccccc2O3)C1 12086628 BAXLGCIJMLZUHT-HSZRJFAPSA-N 413.518 2.209 0 40 HEAB Cc1cc(C)nc(NC(=O)[C@H]2CC(=O)Nc3nc(SCc4ccccc4)nn32)n1 14164699 XCHHYFGSHOPYAY-CQSZACIVSA-N 409.475 2.499 0 40 HEAB CNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)c2cnccn2)C1 19591647 UGCYKLIUKPGGOR-QHCPKHFHSA-N 401.470 2.360 0 40 HEAB Cc1cc(C(F)F)n2ncc(C(=O)NCCS(=O)(=O)c3ccc(F)cc3)c2n1 19714905 SPJIMPGQPKCVJH-UHFFFAOYSA-N 412.393 2.318 0 40 HEAB CN1CCN([C@@H](CNC(=O)C(=O)Nc2ccc(F)c(F)c2)c2ccsc2)CC1 22766289 OTJHNJHYJJEXTI-KRWDZBQOSA-N 408.474 2.070 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(F)cc2)N2CCN(C)CC2)cc1C 22796187 ATVJZMBLZWFWSH-NRFANRHFSA-N 412.509 2.486 0 40 HEAB CC(=O)c1ccc(N2CCN([C@H]3CC(=O)N(CCc4ccccc4)C3=O)CC2)cc1 23058466 DAZBOTPRQPSGCE-QFIPXVFZSA-N 405.498 2.381 0 40 HEAB CCCC1(CCC)NC(=O)N(CC(=O)Nc2cccc(C(=O)NC3CC3)c2)C1=O 23653819 WYDLIWHOCXTLDH-UHFFFAOYSA-N 400.479 2.408 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NC[C@@H]1COc2ccccc2O1 31037277 KSSAASCEUXMXEQ-KUHUBIRLSA-N 422.478 2.085 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)CCN2C(=O)C(=O)N(Cc3cccs3)C2=O)c1 32865454 AGGSKEGVFQFNHR-UHFFFAOYSA-N 406.485 2.130 0 40 HEAB NC(=O)Cn1cc(/C=C2\NC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)c2ccccc21 33634236 RFTJNFMTJKXFSL-MFOYZWKCSA-N 419.397 2.128 0 40 HEAB COc1ccc(-c2ccc(=O)n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)n2)cc1 38559789 PBTZUPFMLVEVRJ-UHFFFAOYSA-N 422.460 2.407 0 40 HEAB CC(C)C(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3cccc(Br)c3)C2)CC1 40068682 VKMXDTPWODBGCX-CQSZACIVSA-N 422.323 2.129 0 40 HEAB O=C(C1CC1)N1CCN(C(=O)[C@H]2CCCN(c3ncccc3C(F)(F)F)C2)CC1 40107235 HNKLFTLROGUSQG-HNNXBMFYSA-N 410.440 2.398 0 40 HEAB CCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(C(=O)N3CCCC3)c2)C1 40133095 QMYFFPLHYCSCKW-QGZVFWFLSA-N 407.536 2.313 0 40 HEAB C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(F)c(F)c2)CC(=O)N3)C1 40388925 XUWJSSBPSNZTEE-PWSUYJOCSA-N 417.416 2.349 0 40 HEAB COc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccccc3)s2)c1 41077657 MKCBNCQNLDJBJF-UHFFFAOYSA-N 404.473 2.278 0 40 HEAB CCOC(=O)c1cccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1C 44911735 UCMIQRVPFIQQQX-GOSISDBHSA-N 418.471 2.337 0 40 HEAB CCN(C(C)=O)c1nc(CN2CCC(C(=O)N3C[C@H](C)O[C@H](C)C3)CC2)cs1 45944629 OMGMYKWTFVCULG-GASCZTMLSA-N 408.568 2.364 0 40 HEAB COc1ccccc1N1CCN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1 57380606 WPOCAEWYQVXEAZ-UHFFFAOYSA-N 412.509 2.305 0 40 HEAB Cc1noc(C)c1-n1c(CCN2CCN(c3ccc(Cl)cc3)CC2)n[nH]c1=O 65417296 RUFDMIZTRGYFCD-UHFFFAOYSA-N 402.886 2.184 0 40 HEAB CC[C@H](C)NC(=O)c1ccc(NC(=O)N2CC(=O)NC(=O)C23CCCCC3)cc1 95446524 ZNKQRLVBNIQQPB-AWEZNQCLSA-N 400.479 2.408 0 40 HEAB CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1cccc(C(=O)N2CCC[C@H](O)C2)c1 95465538 PCNOLODBLWEXME-HKUYNNGSSA-N 413.474 2.270 0 40 HEAB COc1ccc(Cc2n[nH]c(NC(=O)[C@@H]3CC(=O)N(c4ccc(OC)cc4)C3)n2)cc1 95477398 SAMSRDWFJKCJLQ-OAHLLOKOSA-N 421.457 2.404 0 40 HEAB CCOC(=O)c1cn(CCOC)c2ccc(I)cc2c1=O 116157173 VRUOZTSLTNXPAQ-UHFFFAOYSA-N 401.200 2.429 0 40 HEAB COc1ccccc1O[C@H](C)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 219496859 KKTBLIMPCMORGS-QGZVFWFLSA-N 418.515 2.304 0 40 HEAB COc1ccc(CCCNC(=O)CN(c2ccc(F)cc2F)S(C)(=O)=O)cc1 220091655 RXZYJLRMEVFRSI-UHFFFAOYSA-N 412.458 2.488 0 40 HEAB Cc1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)cc1Cl 225244789 ZHCQKUPZSWIFIF-OAHLLOKOSA-N 424.906 2.371 0 40 HEAB CO[C@@H]1CN(CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)C[C@]12CCCO2 257231329 GGFFVHHKNWZYGF-VQIMIIECSA-N 404.492 2.073 0 40 HEAB Cc1nccn1[C@@H]1CC[C@@H](NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)[C@H]1O 257303259 SGKPQNGWVLGUOH-FRFSOERESA-N 407.396 2.441 0 40 HEAB O=C(c1cccs1)N1CC2(C1)CN(c1ncccn1)C[C@@]21C(=O)Nc2ccccc21 306129992 ITMOILZBRNJHLP-JOCHJYFZSA-N 417.494 2.391 0 40 HEAB O=S1(=O)CC[C@@H](N(C(c2ccccc2)c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1 575420404 HMJJPUNNLVVZAR-WOJBJXKFSA-N 419.568 2.452 0 40 HEAB CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCCc1cc(N)n(-c2ccccc2)n1 591126883 RROMEXAQGXAAAA-JOCHJYFZSA-N 417.513 2.477 0 40 HEAB O=C(NCc1ccc(CN2CC[C@H](O)C2)cc1)N[C@H]1CCN(Cc2ccccc2)C1 1629549064 HCGCWWCRSJKTQB-GOTSBHOMSA-N 408.546 2.327 0 40 HEAB Cc1nc2ccccn2c1CN1CCO[C@@]2(CO[C@H](C(=O)NCc3ccccc3)C2)C1 2056226355 PQJPJNMHKHLZEQ-XUZZJYLKSA-N 420.513 2.319 0 40 HEAB COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccc(C(F)(F)F)c1 1105683 BXXIOYVYKDKEIJ-CYBMUJFWSA-N 409.364 2.107 0 40 HEAB CN(C)C(=O)CSc1nnc2n(CC(=O)NC3CCCCC3)c3ccccc3n12 1325832 WXBCAJAANXMRCE-UHFFFAOYSA-N 414.535 2.313 0 40 HEAB CCCNC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N 4313922 CGGMOMWYVONHKH-UHFFFAOYSA-N 403.295 2.294 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2c(F)cccc2F)cc1OC 4815306 MAKJDBMSGOYJCT-JTQLQIEISA-N 400.403 2.288 0 40 HEAB COc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)CC1=O 5191920 XSOQOSHJOXXZMK-INIZCTEOSA-N 410.426 2.433 0 40 HEAB Cc1nc2sc(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)c(C)c2c(=O)[nH]1 6586742 TWTSSMZLHMDXER-UHFFFAOYSA-N 415.427 2.168 0 40 HEAB Cc1ccc(C)c(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)c1 6610846 OIMBZBSOOUBDIQ-UHFFFAOYSA-N 416.499 2.449 0 40 HEAB CCOc1ccc(NC(=O)Cn2c(=O)n(CCCOC)c(=O)c3sccc32)cc1 6679221 OKUZFDUOGSKSDD-UHFFFAOYSA-N 417.487 2.299 0 40 HEAB Nc1c(N(Cc2ccco2)C(=O)C2CCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1 7687839 ODQOOGXBDJKNAT-UHFFFAOYSA-N 408.458 2.484 0 40 HEAB Cc1cc(=O)c(C(=O)Nc2ccc(-n3cnnn3)cc2)nn1-c1ccccc1Cl 7784068 DMCKZPQQXXCLLQ-UHFFFAOYSA-N 407.821 2.422 0 40 HEAB CCOc1ccc(S(=O)(=O)NCC(=O)OCc2nnc(-c3ccccc3)o2)cc1 7989130 PAPQRFPSJPWEDX-UHFFFAOYSA-N 417.443 2.157 0 40 HEAB CC1CCC2(CC1)NC(=O)N([C@@H](C)C(=O)Nc1ccc(N3CCOCC3)cc1)C2=O 8157385 JJEFBXDRVAEMLX-BXFSZVDSSA-N 414.506 2.351 0 40 HEAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O)Nc1ccccc1 8412119 GOJXTSZTZDVXGE-MRXNPFEDSA-N 408.410 2.257 0 40 HEAB Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(N2CCOCC2)cc1 8594405 JUUWNIIXPHIWON-UHFFFAOYSA-N 420.516 2.010 0 40 HEAB Cc1cc(NC(=O)C(=O)N[C@H]2C[C@H](C)CC(C)(C)C2)n(-c2nc(C)c(C)c(=O)[nH]2)n1 9038799 OOCQLAPPZZTZBW-NHYWBVRUSA-N 414.510 2.150 0 40 HEAB COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(O)[nH]c(=O)n([C@@H](C)c2ccccc2)c1=O 9130097 LGLPYAVKDHVDSW-GTNSWQLSSA-N 424.409 2.129 0 40 HEAB CC(=O)NCCOC(=O)c1cc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)ccc1Cl 9874633 NESDUGPCHBFRDX-CHWSQXEVSA-N 416.927 2.300 0 40 HEAB O=C(CN1CCCCCC1=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1 9885498 DQVKDVOUCUDFCK-UHFFFAOYSA-N 401.551 2.276 0 40 HEAB Cc1cccc(N2CCn3c2nc2c3c(=O)n(CC(=O)C(C)(C)C)c(=O)n2C)c1C 10104758 HKJVOZYHMHKISH-UHFFFAOYSA-N 409.490 2.280 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@H](c2ccc(OC)cc2)n2nnnc2N1 10232036 IEWCQWJJEUVGMK-KRWDZBQOSA-N 409.377 2.146 0 40 HEAB Cn1ncc2c(=O)n(CC(=O)NCC(C)(c3ccccc3)c3ccccc3)cnc21 10363631 AWOCODYFKCRHRS-UHFFFAOYSA-N 401.470 2.252 0 40 HEAB O=C(Cc1csc(N2CCCC2=O)n1)OCC(=O)N1CCc2sccc2C1 11447515 YKQLJYJXKBEGOU-UHFFFAOYSA-N 405.501 2.002 0 40 HEAB CCOC(=O)[C@H]1[C@H](c2cccc(Br)c2)NC(=O)N[C@@]1(O)C(F)(F)F 11859035 SBSIPQLIMBEUSG-NRUUGDAUSA-N 411.174 2.233 0 40 HEAB NC(=O)CCCCCn1c(SCc2nnnn2C2CC2)nc2ccccc2c1=O 12977000 QHMZBTVPIDCZRE-UHFFFAOYSA-N 413.507 2.056 0 40 HEAB O=C(CN1C(=O)C(=O)N(CCc2cccs2)C1=O)N1CC=C(c2ccccc2)CC1 14182926 LRMRBWIWQBYDJP-UHFFFAOYSA-N 423.494 2.397 0 40 HEAB O=C(Nc1ccc(N2CCOCC2)nc1)c1c[nH]nc1-c1ccc2c(c1)OCCO2 14810122 FXNFJZOFRZOILE-UHFFFAOYSA-N 407.430 2.332 0 40 HEAB O=C1[C@H]([C@@]2(O)C(=O)Nc3ccccc32)CCCC[C@H]1[C@]1(O)C(=O)Nc2ccccc21 17282114 IYEDRRJMGSUENE-XJRMGRDKSA-N 406.438 2.042 0 40 HEAB CCOc1ccccc1NC(=O)Cn1cnc2c(nnn2-c2ccc(OC)cc2)c1=O 17316080 ZCEMKFXDXOAVKF-UHFFFAOYSA-N 420.429 2.023 0 40 HEAB CNS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)CCC3)cc1 18588518 UFOYONDCUVYUQH-CYBMUJFWSA-N 402.472 2.267 0 40 HEAB CC(C)(C)n1cc2c(n1)[C@H]1CN(C(=O)c3ccc(S(N)(=O)=O)cc3)C[C@H]1CC2 19084883 MRGFKNPTNFQHTM-PBHICJAKSA-N 402.520 2.088 0 40 HEAB COc1coc(C(=O)N[C@H]2C[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H]32)c1OC 19211769 UFAHNOPZSDSUGH-KBMXLJTQSA-N 420.487 2.044 0 40 HEAB C[C@@H]1Oc2ccc(NC(=O)C34C[C@@H]5C[C@H](C3)CC(n3ncnn3)(C5)C4)cc2NC1=O 19462110 FIFXVTNTSNCNHA-OJSIAMRESA-N 408.462 2.327 0 40 HEAB O=C(NCCCN1CCCC1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 19934104 MQQJLOQLYDQFGY-NRFANRHFSA-N 421.607 2.263 0 40 HEAB CN(C)S(=O)(=O)c1cccc(S(=O)(=O)NCc2ccc(OC(F)F)cc2)c1 24372548 KRTAIGOYCBAJBK-UHFFFAOYSA-N 420.459 2.017 0 40 HEAB CC[C@@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1)c1ccc(OC)cc1 30855260 FFBDJVOVPWRGEM-APWZRJJASA-N 404.488 2.490 0 40 HEAB O=C(Nc1cccc(C(=O)NCCc2ccc(F)cc2)c1)N[C@@H]1CCS(=O)(=O)C1 32104598 FNFYSESTVJAWHI-GOSISDBHSA-N 419.478 2.107 0 40 HEAB C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1S(=O)(=O)c1ccc(N2CCCC2=O)cc1 32804314 PYRSYCZGOQEPNB-KDOFPFPSSA-N 413.499 2.370 0 40 HEAB CCN(CC)C(=O)CCCNC(=O)[C@@H](C)NC(=O)c1ccc(Br)cc1 40107660 GOWABORABYYIGM-CYBMUJFWSA-N 412.328 2.332 0 40 HEAB COc1cc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(O)=N3)cc(OC)c1OC 40313377 RUGOHHASOARUFC-NRFANRHFSA-N 411.414 2.492 0 40 HEAB biogenic CCOC(=O)Cc1c(C(=O)OCC)nnc2c(-c3ccc(F)cc3)c(COC)nn12 40372711 YYQYWUIISMBEIX-UHFFFAOYSA-N 416.409 2.359 0 40 HEAB CCc1n[nH]c(-n2ccc3nc4nc(C)nn4c(-c4cccc(OC)c4)c3c2=O)n1 40398526 BAWOHQPASXCFHP-UHFFFAOYSA-N 402.418 2.093 0 40 HEAB COc1ccc(CNC(=O)Cn2cnc3c(-c4ccncc4)nsc3c2=O)cc1 49401723 OIAPHVIVGBQBKP-UHFFFAOYSA-N 407.455 2.240 0 40 HEAB Cc1cc(F)ccc1NC(=O)Cn1cc(S(=O)(=O)N2CCCCC2)ccc1=O 49410472 LFTXYRRHPVQKSU-UHFFFAOYSA-N 407.467 2.109 0 40 HEAB COc1ccc(NC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)cc1 57520169 NITPMRNYYAXAGH-UHFFFAOYSA-N 424.486 2.294 0 40 HEAB CC[C@H]1CCCC[C@@H]1NS(=O)(=O)CCN(C)S(=O)(=O)c1ccc(F)cc1 58156086 ONUQAIMRFGFWFM-YOEHRIQHSA-N 406.545 2.334 0 40 HEAB CCN1CCC[C@H]1CN(CC(=O)N(C)C)C(=O)CCc1ccc(OC)c(OC)c1 58196284 WITSVCRLZOEQLY-SFHVURJKSA-N 405.539 2.038 0 40 HEAB NC(=O)c1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NC[C@@H]2CCCO2)cc1 67298547 RSKOVGZJRJJVNY-QEQSUZCXSA-N 407.426 2.379 0 40 HEAB O=C(Nc1cnn(CC(F)(F)F)c1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 72243630 IFUGVFFWEMNCNM-CYBMUJFWSA-N 416.425 2.485 0 40 HEAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN(C[C@@H]2CCOC2)CC1 72314227 PVVBYURAADNYBB-QFBILLFUSA-N 407.942 2.275 0 40 HEAB CCOCCOc1ccc(S(=O)(=O)NCc2nc(-c3cccnc3)no2)cc1 78702743 CUAOAAYBXYFXKG-UHFFFAOYSA-N 404.448 2.025 0 40 HEAB COc1ccc(NC(=O)C(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1 94992997 DTLNNSNYRBOMJJ-UHFFFAOYSA-N 406.442 2.100 0 40 HEAB CC(C)C(=O)N1CCCC[C@H]1C(=O)Nc1cccc(CCN2CCN(C)CC2)c1 95457793 CKCOELGJKFFRSR-NRFANRHFSA-N 400.567 2.452 0 40 HEAB Cc1cccc(C)c1OCC(=O)N1CCC[C@@H](c2n[nH]cc2NS(C)(=O)=O)C1 95998660 FHWOEDBPOKERHS-OAHLLOKOSA-N 406.508 2.183 0 40 HEAB CN(C)C(=O)[C@]12CCCN(C(=O)c3ccc(F)cc3)C[C@H]1CN(c1ncccn1)C2 96251196 SOSPBNJUIIGRHN-JTSKRJEESA-N 411.481 2.063 0 40 HEAB Cc1cc(-c2cn(C)nc2[C@H]2CC[C@H](CNC(=O)Cn3nc(C)ccc3=O)CC2)on1 100744080 DLCDRILLASSIDA-CALCHBBNSA-N 424.505 2.339 0 40 HEAB Cc1nc(-c2cccc(NC(=O)CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)c2)n[nH]1 108072993 XOCZIMGQJQIMDH-QFIPXVFZSA-N 416.441 2.112 0 40 HEAB CCc1ccc(OCCNC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 223993193 QGGWLILVMPKNQW-UHFFFAOYSA-N 412.458 2.488 0 40 HEAB COc1cccc(S(=O)(=O)N2CCC[C@](COc3ccccc3)(CC(N)=O)C2)c1 257215320 CPOVOYBODAAMKQ-NRFANRHFSA-N 418.515 2.421 0 40 HEAB NC(=O)[C@H]1CN(Cc2ccccc2)CCN1CC(=O)Nc1ccccc1C(F)(F)F 257292917 QNLSEVQXYIENQA-GOSISDBHSA-N 420.435 2.316 0 40 HEAB CC(C)C(=O)Nc1nnc(S(=O)(=O)NCCCN2c3ccccc3C[C@H]2C)s1 260746046 QLYCJIODPPWCDZ-CYBMUJFWSA-N 423.564 2.252 0 40 HEAB Cc1ccc(N([C@@H](C)C(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)cc1C 260913061 ZVLGKYZFKHQHCM-WMZOPIPTSA-N 418.515 2.414 0 40 HEAB C[C@@H](NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1 408703774 GYBJKHQZMLYBDN-HUUCEWRRSA-N 404.488 2.490 0 40 HEAB COc1cc(C)c(S(=O)(=O)NCc2ccccc2CN2CC[C@H](O)C2)c(C)c1 541918149 QHLLYGHOLCOXFI-IBGZPJMESA-N 404.532 2.357 0 40 HEAB Cc1ccc(S(=O)(=O)N2Cc3ccnn3[C@H](CNC(=O)c3ccccc3)C2)cc1 575406327 NLRVVECVDVQHLL-LJQANCHMSA-N 410.499 2.367 0 40 HEAB Cc1ccc(S(=O)(=O)N2Cc3ccnn3[C@H](CC(=O)NCc3ccco3)C2)cc1 585096067 YWXUTKPOXRDLLB-QGZVFWFLSA-N 414.487 2.237 0 40 HEAB O=C1C[C@@]2(COCCN(Cc3ccc(-c4csnn4)cc3)C2)CN1c1ccncn1 585104480 OJAULVXGDTZREW-NRFANRHFSA-N 422.514 2.251 0 40 HEAB CS(=O)(=O)c1cccc(Oc2ncccc2CNC(=O)NCCC2(CO)CC2)c1 1564126362 HLLZNTVMVKWBTD-UHFFFAOYSA-N 419.503 2.239 0 40 HEAB Cc1cc(C)n(-c2cc(OCC3CCN(C(=O)NC4CCOCC4)CC3)ncn2)n1 1776009200 VQRKRIZNRJGFBO-UHFFFAOYSA-N 414.510 2.259 0 40 HEAB Cn1nc2c(c1CN1C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]3C1)CCCC2 1888904321 STDFGCBOXBYVOJ-CALCHBBNSA-N 400.548 2.051 0 40 HEAB COc1cccc2sc(N(Cc3cccnc3)C(=O)CN3C(=O)CCC3=O)nc12 5142138 KZPNKPAZQJHHMC-UHFFFAOYSA-N 410.455 2.382 0 40 HEAB C[C@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(F)c(F)c1F 5654065 XLDLCPOFXUMTEP-VIFPVBQESA-N 406.316 2.270 0 40 HEAB O=C(CNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1 5689674 MYKCDQZAXFCGHE-UHFFFAOYSA-N 411.886 2.106 0 40 HEAB CCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)cc1 8186605 KLEFYOLOIZEWCO-QFIPXVFZSA-N 407.426 2.448 0 40 HEAB CCOC(=O)N1CCN(c2nc(Nc3ccc(OC)cc3)c3nccnc3n2)CC1 9074336 FMJUHCKJOOOKGO-UHFFFAOYSA-N 409.450 2.451 0 40 HEAB CC(C)c1ccc(/C=C2\SC(=O)N(CC(=O)N[C@H]3C=CS(=O)(=O)C3)C2=O)cc1 9252962 QXYDLFVIIKMZRG-HVVQPJKBSA-N 420.512 2.273 0 40 HEAB C[C@@H](NC(=O)NCc1ccccc1S(=O)(=O)N(C)C)c1ccc2c(c1)OCO2 10357503 JMXLCLGAINJZNJ-CYBMUJFWSA-N 405.476 2.226 0 40 HEAB COc1ccccc1NC(=O)CN(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 11068541 DNPRMMDVBTWECF-OAHLLOKOSA-N 410.474 2.329 0 40 HEAB Cc1ccc(CN2C(=O)NC3(CCN(C(=O)c4ccc5c(c4)OCO5)CC3)C2=O)cc1 11694072 AAKCSDNPECSASR-UHFFFAOYSA-N 421.453 2.451 0 40 HEAB O=C(Cn1cnc2sccc2c1=O)Nc1nc2cc3c(cc2s1)OCCO3 11751528 GQFSAGAMJJPZEB-UHFFFAOYSA-N 400.441 2.478 0 40 HEAB C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)C1=O 11904993 AWQBVPIYLAHXCV-NSHDSACASA-N 414.892 2.453 0 40 HEAB CS(=O)(=O)c1cnc(-c2ccccn2)nc1[C@H]1CCCN(C(=O)c2cccnc2)C1 12132839 YVZHRHUJIPOAEH-INIZCTEOSA-N 423.498 2.357 0 40 HEAB CCOC(=O)[C@@]1(C[C@H]2CC(c3ccc(F)cc3)=NO2)CCCN(S(C)(=O)=O)C1 12156702 VBILRADIRNOCLO-VQIMIIECSA-N 412.483 2.314 0 40 HEAB Cc1ccccc1[C@@H](C)NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1 13042236 AWCFTXVSOYHIPJ-MRXNPFEDSA-N 407.561 2.240 0 40 HEAB CCOC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@](C#N)(C(C)=O)[C@@H]2C=CC(C(N)=O)=CN12 17611025 RXTXVPRYKCKJIH-NTLWEQJWSA-N 413.861 2.077 0 40 HEAB CCCCNC(=O)c1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12 19892028 CPMKTCPBQPMSFR-UHFFFAOYSA-N 410.522 2.419 0 40 HEAB CCC[C@@H](C)NC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1N1CCOCC1 23224207 PQMNGJRVUZLHRS-MRXNPFEDSA-N 411.568 2.472 0 40 HEAB NC(=O)Cn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccco1 23348056 PKFCIKYNSOKRNY-UHFFFAOYSA-N 411.365 2.172 0 40 HEAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(CN2C(=O)CNC2=O)cc1 24331834 OSYDPGNMLIDWLK-OAHLLOKOSA-N 418.457 2.152 0 40 HEAB CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(OC)c(Br)c2)CC1 25657592 UXFZKZUBSLUMNR-UHFFFAOYSA-N 421.313 2.357 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1 30756519 BZBOOBLAYWDPLH-UHFFFAOYSA-N 423.466 2.254 0 40 HEAB COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C 33778033 KVRSBVTYLCGKMH-UHFFFAOYSA-N 404.488 2.058 0 40 HEAB Cc1ccc(Cn2nc(C)c(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)c2C)cc1 35269253 YXYLQMNTDVZIIC-UHFFFAOYSA-N 423.561 2.237 0 40 HEAB CC(C)(C)OC(=O)N[C@H](CCSC[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)O 38528842 IFBKMIZPKGMIEK-MNOVXSKESA-N 422.500 2.066 0 40 HEAB COC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1 40071078 DVFSLGZDRQMWOG-FXAWDEMLSA-N 408.454 2.175 0 40 HEAB O=C(Cn1nc(S(=O)(=O)c2cccc(F)c2)ccc1=O)Nc1cc(F)cc(F)c1 49421720 PWPHHCMWXCWNGX-UHFFFAOYSA-N 423.372 2.132 0 40 HEAB C[C@H](NC(=O)CS(=O)(=O)c1nnc(C2CC2)n1C)C12CC3CC(CC(C3)C1)C2 58006636 JDMZSNLNGORCJV-PGBBXINNSA-N 406.552 2.187 0 40 HEAB Cc1cccc2c(=O)n(CC(=O)N3CCC(CN4C[C@@H](C)O[C@H](C)C4)CC3)cnc12 58227335 KYNSSMPCAJMAEK-QZTJIDSGSA-N 412.534 2.053 0 40 HEAB CCOC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(NC(C)=O)cc1 113871721 PWQRYBVAUPKMRS-UHFFFAOYSA-N 406.460 2.412 0 40 HEAB CCOC(=O)c1cccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1C 219667385 CKMNXUVMRCPFFR-UHFFFAOYSA-N 416.455 2.345 0 40 HEAB COCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1 222729123 RIHKBGSZFLUCRO-QGZVFWFLSA-N 414.502 2.426 0 40 HEAB CC[C@@H](C(=O)NCCOc1ccccc1OC)N(c1ccccc1)S(C)(=O)=O 224298062 CPHHVUQHEJDHLO-KRWDZBQOSA-N 406.504 2.435 0 40 HEAB CN([C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)c1ccccc1)S(C)(=O)=O 225069843 XQDMSTLSXURVQA-MRXNPFEDSA-N 405.501 2.171 0 40 HEAB CC[C@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1ccc(C)cc1)S(C)(=O)=O 225262275 JTMDVQMNXCSLJK-QZTJIDSGSA-N 418.515 2.496 0 40 HEAB COC[C@]1(C(=O)O)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(C)cc1 252516817 XBLQFFQKKIDTDT-NSHGMRRFSA-N 404.440 2.381 0 40 HEAB C[C@H](C(=O)N1C[C@@H]2CCC[C@@](O)(c3cccnc3)[C@H]2C1)n1ncc2ccccc2c1=O 253374299 LWPRBQWKHIZCKX-HZKUWNQRSA-N 418.497 2.499 0 40 HEAB O=C(CN1C[C@@H](O)[C@H](Oc2cccc(C(=O)O)c2)C1)Nc1cccc2c1CCCC2 257229723 FZFXCYHBWKOALG-NHCUHLMSSA-N 410.470 2.326 0 40 HEAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)c1 409377381 HCCMRABEFGFPTJ-GOSISDBHSA-N 404.488 2.470 0 40 HEAB CC[C@@H]1Oc2ccc(S(=O)(=O)NC(=O)C3CCC(F)(F)CC3)cc2NC1=O 585281765 RBQHUBBTSOWYLY-ZDUSSCGKSA-N 402.419 2.427 0 40 HEAB CN(CCc1ccccc1)C[C@@]1(O)CN(C(=O)c2ccc(Cl)cc2)CC[C@@H]1O 585286177 WNZSDSBZCFHHMA-RBBKRZOGSA-N 402.922 2.452 0 40 HEAB NC(=O)[C@H]1CCCN(Cc2cccc(CNC(=O)N3CCC[C@@H](n4ccnc4)C3)c2)C1 594991440 SCRQEACOIJHCNO-LEWJYISDSA-N 424.549 2.127 0 40 HEAB CCOc1cccc2c1OCCCCCNC(=O)CN(C(=O)c1ccnn1C)C2 643575260 AUGXYOLKMBCBKZ-UHFFFAOYSA-N 400.479 2.140 0 40 HEAB CC1=C(C(=O)N2CCc3c(Br)cccc3C2)[C@@H](C)n2nnnc2N1C 1610912101 HMUVMYQHRPUXHK-LLVKDONJSA-N 403.284 2.305 0 40 HEAB CC[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](CO)[C@@H]1CN1CCC[C@@H]1COC 1772594801 XQUMWMMFUJZXNT-VURPSTOHSA-N 410.580 2.113 0 40 HEAB COc1cc(C)c(S(=O)(=O)N2C[C@@H]3CN(c4ncnc(C)c4C)C[C@H]3C2)cc1C 1888906518 FSYAEDOMQUGRCE-ROUUACIJSA-N 416.547 2.476 0 40 HEAB COc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2OC)c(OC)c1 932175 DCWHKYHTNMUYLV-UHFFFAOYSA-N 401.448 2.419 0 40 HEAB O=C(COC(=O)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1ccccc1 3367725 WLFNRBDSQWSZJC-UHFFFAOYSA-N 417.270 2.454 0 40 HEAB Cc1ccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCC3)cc1F 4851733 PNVHBDPYHNOXIL-UHFFFAOYSA-N 404.511 2.472 0 40 HEAB CCOCCCNC(=O)CN1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1 4910102 KEVWOMGQIXVUHG-UHFFFAOYSA-N 405.583 2.326 0 40 HEAB COc1ccc2c3c([nH]c2c1)[C@@H]1C[C@@H]2[C@H](C[C@H](O)[C@H](OC)[C@@H]2C(=O)O)CN1CC3 5015168 JVHNBFFHWQQPLL-CFHVLBNDSA-N 400.475 2.192 0 40 HEAB biogenic,in-vitro O=C(OC[C@@H]1OCO[C@@H]1[C@@H]1OCO[C@@H]1COC(=O)c1ccccc1)c1ccccc1 5028406 JNYZXFPYTPXNQZ-FGYAAKKASA-N 414.410 2.183 0 40 HEAB biogenic O=C(NCc1ccc[n+](CCCCS(=O)(=O)O)c1)c1ccc(OC(F)F)cc1 5573727 SCLXVGJTDQSXRH-UHFFFAOYSA-O 415.438 2.174 0 40 HEAB CCOC(=O)COc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)OCC)cc1OCC 6595609 VJBNKVNDIIFDSP-GOSISDBHSA-N 422.503 2.383 0 40 HEAB COc1ccc(CC(=O)OCC(=O)N[C@H](C)c2ccc3c(c2)OCO3)cc1OC 6604409 APUPYOVFQSAKHU-CYBMUJFWSA-N 401.415 2.396 0 40 HEAB O=C([C@H]1COc2ccccc2O1)N(Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 6931167 KBWBYSAWSDEUSQ-VQIMIIECSA-N 405.447 2.181 0 40 HEAB Cc1cc(=O)n2nc(COC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)sc2n1 7464218 BAXRQDHZMLQDJQ-HNNXBMFYSA-N 401.444 2.374 0 40 HEAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)Nc1cccc(Cl)c1 8036668 RQABZDNXJLBTDL-AWEZNQCLSA-N 415.833 2.015 0 40 HEAB COc1cc2c(c3oc(=O)c(CC(=O)NCCC(=O)O)c(C)c13)CCC(C)(C)O2 8765450 PRIZDANQCQOLKP-UHFFFAOYSA-N 403.431 2.347 0 40 HEAB biogenic COc1ccc(CC(=O)Nc2nnc(SCC(=O)N3CCCC3)s2)cc1OC 9391057 FNJABDHYPZSDEB-UHFFFAOYSA-N 422.532 2.451 0 40 HEAB CCc1nn2c(=O)cc(CSc3nnc(NC[C@H]4CCCO4)s3)nc2s1 9513899 GYSLJHQIPWDGBO-SNVBAGLBSA-N 410.550 2.448 0 40 HEAB O=C(Nc1cccc(-c2nnnn2C2CC2)c1)c1cccc(N2CCCS2(=O)=O)c1 9958863 SUUGWCFIPWYDED-UHFFFAOYSA-N 424.486 2.467 0 40 HEAB Cc1nc2sc3c(c2c2nn(CC(=O)NCc4ccco4)c(=O)n12)CC[C@H](C)C3 12184211 GGGLPKMHTHCQCD-NSHDSACASA-N 411.487 2.448 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CNC(=O)c2ccccc2O3)cc1 12233630 CIIAPUIMMIRISL-UHFFFAOYSA-N 402.472 2.041 0 40 HEAB Cc1ccnc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)n1 12463196 VUXQBAWBTHTARM-HZPDHXFCSA-N 400.460 2.265 0 40 HEAB Cc1noc(N)c1C(=O)OCC(=O)NC1(c2ccc3c(c2)OCCO3)CCCC1 12681303 JPBRWGAKPFAGID-UHFFFAOYSA-N 401.419 2.079 0 40 HEAB O=C(CCNC(=O)c1ccccc1)NCC(=O)Nc1ccccc1Br 12787307 SNXMIGDWFHYDOM-UHFFFAOYSA-N 404.264 2.324 0 40 HEAB COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1C1=C[C@H](OC)[C@H](OC)C=C1 13940053 MVCKTNYWJVFVKB-PMPSAXMXSA-N 411.410 2.139 0 40 HEAB COc1cn(CC(=O)Nc2ccc(C)c(Cl)c2)c(CN2CCOCC2)cc1=O 17120735 NJTXCAAVDXWDBF-UHFFFAOYSA-N 405.882 2.290 0 40 HEAB CC(C)C(=O)Nc1ccc2cnn(CC3(O)CCN(C(=O)c4nccn4C)CC3)c2c1 19086265 MIZBXFCZFXMIBF-UHFFFAOYSA-N 424.505 2.032 0 40 HEAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)[C@@H]3CC(=O)N(C)C3)CC1)N2 19128444 FSPPREZRFCDWNS-QLFBSQMISA-N 413.444 2.196 0 40 HEAB Cc1nc(C)c(S(=O)(=O)N2C[C@H]3CCc4nnc(-c5ccncc5)n4[C@H]3C2)s1 19560583 GTNZUWZPZGQOEE-CABCVRRESA-N 416.532 2.221 0 40 HEAB CN(Cc1nc(-c2cccnc2OC2CCCCC2)no1)[C@@H]1CCS(=O)(=O)C1 19586618 JWHMRZGAFVZWRB-CQSZACIVSA-N 406.508 2.462 0 40 HEAB COc1ccccc1NC(=O)c1cnc([C@@H]2CCCN2CC(=O)N2CCC2)nc1C 19755369 NNDCJTUKBOYYNH-SFHVURJKSA-N 409.490 2.415 0 40 HEAB COc1ccc(N(CC(=O)NCCCc2ccccc2OC)S(C)(=O)=O)cc1 22332501 UZOAWZRPVNUJRM-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB Cc1nc2sc([C@H](c3ccccc3Cl)N3CCN(CCO)CC3)c(O)n2n1 22468522 FEZDDFWGSVBRGL-HNNXBMFYSA-N 407.927 2.158 0 40 HEAB O=C1NC2(CCCCCC2)C(=O)N1CN1CCN(Cc2ccc3c(c2)CCO3)CC1 22777297 QCKTZBQMZBSBDC-UHFFFAOYSA-N 412.534 2.341 0 40 HEAB COC(=O)[C@H](c1ccc(F)cc1)N1CCN(Cn2nnn(CC(C)C)c2=S)CC1 23257305 PKIDURYOOCAYOQ-KRWDZBQOSA-N 422.530 2.094 0 40 HEAB O=C(NCc1ccccn1)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1 24358713 RPVTVDBLMRHVKP-OAHLLOKOSA-N 409.895 2.122 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1N1CCCC1=O 30757168 HCFGTLCWQGIGMP-UHFFFAOYSA-N 415.515 2.333 0 40 HEAB COc1ccc2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)[nH]c2c1 31032787 AJFDAXACZMMLNC-UHFFFAOYSA-N 417.462 2.462 0 40 HEAB O=C(CNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)NCCc1c[nH]c2ccccc12 32104180 HRQXJLLRPGWEBW-INIZCTEOSA-N 422.460 2.135 0 40 HEAB C[C@@H](NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 34859841 UJKQOHXPEBPBLR-IAGOWNOFSA-N 419.522 2.398 0 40 HEAB CCOc1cc2c(cc1[C@@H]1CC(=O)Nc3c1c(C)nn3-c1ccc(=O)[nH]n1)O[C@@H](C)C2 36360387 LHMYVCVNOGMEMM-NHYWBVRUSA-N 421.457 2.460 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)N[C@H]3CCCC[C@H]3C)CC2)c1 37474929 BTAUMWOQJUVZGP-MJGOQNOKSA-N 407.580 2.305 0 40 HEAB COCc1n[nH]c(-n2ccc3nc4ncnn4c(-c4ccc(Cl)cc4)c3c2=O)n1 40268824 HBUOVHAOTIZGQS-UHFFFAOYSA-N 408.809 2.013 0 40 HEAB CC(C)(C)NC(=O)N1CCC(CNC(=O)CCS(=O)(=O)c2ccccc2)CC1 43978868 MFROQYKNSYISOK-UHFFFAOYSA-N 409.552 2.187 0 40 HEAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N1CCN(c2ccccc2O)CC1 57607636 INHYOMRUPFBESU-SFHVURJKSA-N 410.518 2.274 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2C2OCCO2)cc1Br 60348819 ACMTUXSNILMTHP-CYBMUJFWSA-N 406.298 2.374 0 40 HEAB NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccccc2Cl)CC(O)=N3)CC1 61718388 HICMMELLNGFBRM-LBPRGKRZSA-N 401.854 2.249 0 40 HEAB CCn1ccnc1CN1CCN(C(=O)c2nnn(-c3ccc(C)cc3)c2C)C[C@H]1C 72281488 RLGVXSRNRKVGDQ-QGZVFWFLSA-N 407.522 2.447 0 40 HEAB O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCC[C@@H](c2nc(-c3cccnc3)no2)C1 72343193 SDVFHKYGYPHDFU-OAHLLOKOSA-N 416.441 2.317 0 40 HEAB CS(=O)(=O)c1ccc(OCCCC(=O)N2CC[C@@H](OCc3cccnc3)C2)cc1 79021600 BTSIQTDRXSSDAT-LJQANCHMSA-N 418.515 2.462 0 40 HEAB Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)NC[C@H](C)[S@@](C)=O 89520892 JMNVJEZYSXQCII-JGFSIVIASA-N 402.442 2.329 0 40 HEAB O=C(Cn1cnc2ccccc2c1=O)Nc1ccncc1I 95413779 IIAXGYOFBHPSNH-UHFFFAOYSA-N 406.183 2.035 0 40 HEAB CCOc1ccc(C[C@@H](CNC(=O)c2ccc(CS(C)(=O)=O)cc2)C(=O)O)cc1 95425274 LREKEHWSEAQCFI-SFHVURJKSA-N 419.499 2.303 0 40 HEAB COc1ccc(CNC(=O)[C@@H]2CCC[C@@H](NC(=O)CC(C)C)CN(C)C(=O)C2)cc1 96113296 GTFONRNXLRRUQJ-RTBURBONSA-N 417.550 2.491 0 40 HEAB biogenic,in-vitro CN1C[C@H](NCc2nccs2)CCC[C@@H](C(=O)N(C)Cc2cccnc2)CC1=O 96113477 URFXNRREKBHKEZ-QZTJIDSGSA-N 415.563 2.304 0 40 HEAB biogenic,in-vitro COCC(=O)N1CCC2(CC1)O[C@H](C(=O)Nc1ccc(Cl)cc1)Cn1ccnc12 96144654 KMWDRABJGGOOLR-INIZCTEOSA-N 418.881 2.038 0 40 HEAB Cc1c(O)ccc2c(COC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc(=O)oc12 96797762 OSCCBKSNYZMFHW-HOTGVXAUSA-N 411.410 2.192 0 40 HEAB Cc1ccc(N2C[C@]34C=C[C@@H](O3)[C@H](C(=O)OCC(=O)NC(C)(C)C)[C@@H]4C2=O)c(C)c1 100442895 PIWANBJSRUIAQJ-WEGMGINNSA-N 412.486 2.048 0 40 HEAB COc1cc(CN(C)C(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(F)F 103047510 SNRACEPBETXKQL-DSIZOQBWSA-N 420.412 2.062 0 40 HEAB CCNS(=O)(=O)c1ccc(NCCc2ccc(OC)c(OC)c2)c(C(=O)O)c1 217539893 IXYWVOFVXUFRCV-UHFFFAOYSA-N 408.476 2.355 0 40 HEAB Cn1c(=O)sc2cc(NC(=O)CN(c3ccc(F)cc3)S(C)(=O)=O)ccc21 225029266 WSZWHZPHTQLDED-UHFFFAOYSA-N 409.464 2.144 0 40 HEAB COc1ccc(OC[C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc1 225671630 DFHCLWVUFFMFNY-LBPRGKRZSA-N 408.501 2.354 0 40 HEAB O=c1c(=O)n2c(nn1CC1CCCCC1)CO[C@@]1(CCN(Cc3ccsc3)C1)C2 306132962 LXPDAFYZVZBHSF-OAQYLSRUSA-N 416.547 2.222 0 40 HEAB CN1CCN2[C@H](C1)C(=O)N(CC1CC1)C21CCN(C(=O)Nc2ccc(F)cc2)CC1 1772595346 ORWLHDDCWBGHQX-LJQANCHMSA-N 415.513 2.018 0 40 HEAB COc1cccc(-n2ccn(C[C@@H]3CC(=O)N(Cc4ccccc4)C3)c(=O)c2=O)c1 1889257070 TUDSWIMFBNBYMW-SFHVURJKSA-N 405.454 2.057 0 40 HEAB CN(C)CCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)cc1 2037946874 MQIOPALLDZBWCF-GOTSBHOMSA-N 418.509 2.143 0 40 HEAB Cc1ccc(-c2nnn(CC(=O)N3CCN(c4nc5ccccc5s4)CC3)n2)o1 1365266 IDJAXSHFBKVANX-UHFFFAOYSA-N 409.475 2.200 0 40 HEAB CCOC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@H]1c1cccnc1 2145995 WIERKHIZSFJAKK-GOSISDBHSA-N 418.453 2.253 0 40 HEAB biogenic COCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC(=O)c3cccs3)c(=O)n1C2 4236190 UNWJRVLILCGGHJ-UONOGXRCSA-N 401.488 2.144 0 40 HEAB biogenic,in-vitro Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 4297084 TZWMUYDDHVBUDP-QHCPKHFHSA-N 422.485 2.237 0 40 HEAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)NCc1ccccn1 4413955 TWMVJQRXLYXNRH-UHFFFAOYSA-N 403.504 2.260 0 40 HEAB COCCOC(=O)c1sc2ncn(CC(=O)N(C)C3CCCCC3)c(=O)c2c1C 4488393 QVFONLSXIJMHMX-UHFFFAOYSA-N 421.519 2.361 0 40 HEAB CCN1CCN(c2ccc(N3CCN(C(=O)CCCc4ccccc4)CC3)nn2)CC1 4583390 QJXDBAYLTMLQMA-UHFFFAOYSA-N 422.577 2.290 0 40 HEAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)C1CCCC1 4895532 FKCCBRAZNLMLHQ-UHFFFAOYSA-N 407.536 2.436 0 40 HEAB CCCCn1c(SCC(=O)NCC(F)(F)F)nc2cc(S(N)(=O)=O)ccc21 6147671 OENGTGXTIYXXIC-UHFFFAOYSA-N 424.470 2.254 0 40 HEAB COc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCCC[C@@H]2CCO)C1=O 6660695 USTZJIIXMCRLNI-UHVIJJLKSA-N 404.488 2.495 0 40 HEAB Cc1ccc(C)c(-n2cnnc2SCC(=O)N(C)CC(=O)NCc2ccco2)c1 7319718 LVMLKNSXBSCBJH-UHFFFAOYSA-N 413.503 2.344 0 40 HEAB O=C(O)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 8429582 BNLWOIVNUJGLGB-UHFFFAOYSA-N 408.501 2.163 0 40 HEAB O=C(c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)N1CCOCC1 8513851 WVAXGZKJDXYJBY-UHFFFAOYSA-N 412.870 2.430 0 40 HEAB O=C(CSc1nc(=O)n(CCCO)c2c1CCC2)NCc1ccc(Cl)cc1 10256800 HJRWYQWINHNYEH-UHFFFAOYSA-N 407.923 2.176 0 40 HEAB COc1cc([C@H]2NC(=O)NC3=C2C(=O)N(Cc2cccs2)C3)cc(OC)c1OC 11665669 HSWUDALVQGSSTD-QGZVFWFLSA-N 415.471 2.424 0 40 HEAB Cn1ccnc1[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)c1ccc(Cl)cc1 12547627 ISTPVOHTWJINDL-INIZCTEOSA-N 404.879 2.240 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4C3)CC2)cc1 12745164 ROEDZVQFIBUYQG-SFHVURJKSA-N 400.500 2.079 0 40 HEAB COc1cc(NC(=O)CN2Cc3ccccc3C[C@@H]2C(N)=O)c(OC)cc1Cl 12996285 SJYNLIURUKVVCM-MRXNPFEDSA-N 403.866 2.208 0 40 HEAB CC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)c1 15360720 BLFDDVWOPQWXSK-UHFFFAOYSA-N 400.500 2.331 0 40 HEAB CC(C)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15969558 NRMUVLTVWIKAPL-XHOYROJHSA-N 403.482 2.306 0 40 HEAB biogenic Cc1cc(S(=O)(=O)N2CC[C@H](c3nc(-c4ccncc4)cc(=O)[nH]3)C2)ccc1F 19570765 RZYYNLHNVURMLQ-HNNXBMFYSA-N 414.462 2.458 0 40 HEAB CC(=O)N1CCc2c(nc([C@H]3CCN(C(=O)c4c(C)oc5c4CCCC5)C3)[nH]c2=O)C1 19581194 HRWQZKCWOVGWPP-HNNXBMFYSA-N 424.501 2.084 0 40 HEAB CN(C)c1ncc(-c2cnn(C)c2)c([C@H]2CCN(C(=O)COc3ccc(F)cc3)C2)n1 19693473 JFYNZEBTMAQIFO-HNNXBMFYSA-N 424.480 2.477 0 40 HEAB COc1cccc(CNC(=O)c2cnc([C@@H]3CCN(C(=O)c4cc[nH]n4)C3)nc2C)c1 19753826 TZDLTIZFZQTCAJ-MRXNPFEDSA-N 420.473 2.076 0 40 HEAB CCS(=O)(=O)N1CCC(Cc2nn(C)cc2C(=O)Nc2ccc(OC)cc2)CC1 19758530 KFIISIMYIBXCSE-UHFFFAOYSA-N 420.535 2.285 0 40 HEAB Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1-c1ccccc1 19939442 NMDRMVHJCSDRFA-UHFFFAOYSA-N 416.485 2.218 0 40 HEAB CCn1c(O)c([C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)n(CC)c1=S 20411855 JTCVQEPGJJFAEY-HNNXBMFYSA-N 419.503 2.439 0 40 HEAB biogenic CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1 22231016 DYPSUJMFDDBPBY-HXUWFJFHSA-N 418.515 2.327 0 40 HEAB O=C(NCc1cccnc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 22688019 ATPKQAJJAKNJPD-LJQANCHMSA-N 413.474 2.427 0 40 HEAB O=C1CCCN1Cc1cccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 25056656 XYDGPQRZWOOISB-UHFFFAOYSA-N 421.497 2.496 0 40 HEAB CSc1ncc(Cl)c(C(=O)NCCNS(=O)(=O)c2cccc(Cl)c2)n1 25134261 AVPPUXJOISMVBC-UHFFFAOYSA-N 421.331 2.214 0 40 HEAB CCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 31160008 UYECJHHCOXIUIJ-UHFFFAOYSA-N 415.471 2.281 0 40 HEAB Cc1nc(NC(=O)c2cccc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)c2)sc1C 31814677 QDPMRVAMVLUEEO-CQSZACIVSA-N 408.505 2.321 0 40 HEAB COC(=O)Cn1nnc2c(sc3nc(N4CCCCC4)c4c(c32)CCCC4)c1=O 32094508 FYMJPCQDVHZRKV-UHFFFAOYSA-N 413.503 2.443 0 40 HEAB Cc1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1 33430192 WVRZIDJPQGIQDW-UHFFFAOYSA-N 421.446 2.195 0 40 HEAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(Cc3ccncc3)CC2)c2ccccc21 36358601 RLQNQKXPWIZCSU-NRFANRHFSA-N 408.458 2.064 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC)cc3OC)CC2=O)c1 40059668 WPLBKDFAKPUQQJ-AWEZNQCLSA-N 413.426 2.491 0 40 HEAB COc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5ccc(C)cc5)no4)cnc32)cc1 44166578 PJNBTRGPYNKNQY-UHFFFAOYSA-N 415.413 2.393 0 40 HEAB CC(=O)N1CCC(C(=O)NCc2cccnc2-n2cccn2)(c2ccccc2)CC1 48333316 JFJABUYRGOTDFU-UHFFFAOYSA-N 403.486 2.464 0 40 HEAB CC(C)N(C)C(=O)[C@H]1CCCN(C(=O)Nc2cccc(Cn3cccnc3=O)c2)C1 69386350 SKCDCCYXNYHXIK-SFHVURJKSA-N 411.506 2.402 0 40 HEAB Cc1nc(C)n(CCC(=O)Nc2ccc([C@@H]3NC(=O)c4cccnc4N3C)cc2)n1 72347418 WONONCZYZWHZBR-LJQANCHMSA-N 405.462 2.197 0 40 HEAB Cc1c(C)c2ccc(OCC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)cc2oc1=O 72401484 JVALRLKOFHCBFH-INIZCTEOSA-N 421.515 2.460 0 40 HEAB biogenic COc1ccc(C2(CNC(=O)Cc3nn(C)c(=O)c4ccccc34)CCOCC2)cc1 72402234 UHWKZRYJOWMCIZ-UHFFFAOYSA-N 421.497 2.349 0 40 HEAB CC(=O)c1ccc(Cl)c(NC(=O)NCCN2CCN(c3ncccn3)CC2)c1 79111790 PGLXGNJPPVSSKG-UHFFFAOYSA-N 402.886 2.276 0 40 HEAB CC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3ccc(F)cc3)c(=O)n12 100170719 LOSWCVOYUDMQDU-KVRAFTKKSA-N 408.454 2.414 0 40 HEAB O=C(CN1C(=O)S[C@@H]([C@@H]2SC(=O)NC2=O)C1=O)Nc1cccc2ccccc12 101375898 KKOHNCXSBSOAIY-KBPBESRZSA-N 415.452 2.194 0 40 HEAB Cc1c(Cl)cccc1NC(=O)COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 207515685 OTCAVWHINHRGCM-BMEPFDOTSA-N 404.850 2.161 0 40 HEAB CCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2C(=O)NCc2ccco2)C1 222610659 KARPLFRQCWCHPG-OAHLLOKOSA-N 419.503 2.210 0 40 HEAB COc1cccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 222667491 BKOFTJWKDDYRTN-AWEZNQCLSA-N 420.487 2.110 0 40 HEAB O=C(Nc1nnc(S(=O)(=O)NCCCOC2CCCC2)s1)c1ccccc1 222748819 DPDRJXIOVDYVQX-UHFFFAOYSA-N 410.521 2.418 0 40 HEAB CC(C)Sc1nnc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)s1 224974269 ZTWPYNJQRUUMIK-GFCCVEGCSA-N 414.534 2.204 0 40 HEAB CC[C@H]1CCCCN1CCCNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 225086628 HFEPVXAJTUEBOJ-INIZCTEOSA-N 407.536 2.273 0 40 HEAB Cc1cc(-c2cn(C)nc2[C@H]2CC[C@H](CNC(=O)Cn3nc(C)ccc3=O)CC2)on1 257220517 DLCDRILLASSIDA-QAQDUYKDSA-N 424.505 2.339 0 40 HEAB CN(C[C@]1(O)CCN(c2ncccn2)C1)C(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1 257306597 SUZCVSXYHICIRM-GOSISDBHSA-N 420.395 2.085 0 40 HEAB CN(Cc1cc(C(C)(C)C)ccc1OCC(=O)O)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O 257330087 XMSXBUSADDWZBY-WOIUINJBSA-N 420.550 2.103 0 40 HEAB CC(=O)N[C@@]12CN(C(=O)c3ccccn3)CC[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2 257344976 ZZKXZBXKBBNPLN-KJXAQDMKSA-N 406.486 2.022 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1 408589092 DPPMIXKUSAXOHW-ZDUSSCGKSA-N 405.476 2.349 0 40 HEAB COC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(Br)c(OC)cc1OC 408605741 GOEZHZJTXLPNPJ-ZDUSSCGKSA-N 401.282 2.432 0 40 HEAB COc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)cc1 408658118 UXNGMTIQJBOBGE-HNNXBMFYSA-N 413.426 2.491 0 40 HEAB CN(C)CCN1C[C@H](C(=O)Nc2c(O)cc(Br)cc2Cl)CC1=O 569643239 LSZLPZCJFFOWTL-SECBINFHSA-N 404.692 2.157 0 40 HEAB Cc1ccc(OCC(=O)N2CCC3(CC2)CO[C@@H](CN2CCC(O)CC2)C3)cc1 585104020 KNBHEXYXXCFPBH-OAQYLSRUSA-N 402.535 2.228 0 40 HEAB CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4[nH]ccc34)cc(S(C)(=O)=O)cc21 1250228072 VZSAMEOETVNDQH-UHFFFAOYSA-N 415.471 2.071 0 40 HEAB Cc1nccc(NCc2cccc(C(=O)N[C@@H]3CCc4c(nc(C)n4CCO)C3)c2)n1 1627150399 CYUIIUFLSJTXKZ-LJQANCHMSA-N 420.517 2.182 0 40 HEAB O=C(NCc1ccccc1)[C@H]1C[C@]2(CO1)CN(Cc1ncc(C(F)(F)F)[nH]1)CCO2 2056225754 AVHCUROMJQMIKD-DNVCBOLYSA-N 424.423 2.105 0 40 HEAB Cn1c(=O)c2c(nc(Oc3ccccc3C3OC(C)(C)C(C)(C)O3)n2C)n(C)c1=O 1442498 LQRJBHLZYZYBQM-UHFFFAOYSA-N 414.462 2.366 0 40 HEAB Cc1ccc(C)c(Cn2c(=O)c3c(nc4n(C[C@@H]5CCCO5)c(C)cn34)n(C)c2=O)c1 4386511 AUHQZUCMLQEKOR-SFHVURJKSA-N 421.501 2.302 0 40 HEAB C[C@H]1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)C1 4930109 LYFGVOCNTDEBCV-AWEZNQCLSA-N 415.925 2.367 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 4996122 YGMXVLVFELYWQR-UHFFFAOYSA-N 420.531 2.179 0 40 HEAB O=C(COc1ccccc1F)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2 5077959 MEPWPLAKUCVKER-UHFFFAOYSA-N 401.419 2.457 0 40 HEAB COc1ccc(NC(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1OC 5201761 BMFJOALTKYLFPM-CQSZACIVSA-N 413.430 2.402 0 40 HEAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)c2ccc3c(c2)OCCO3)C1=O 5218734 POYUUSHJMKKHRG-FQEVSTJZSA-N 402.353 2.386 0 40 HEAB CC(C)OCCCn1c(SCC(=O)N2CCCC2=O)nc2ccccc2c1=O 5568604 JLKZXSZYSRYRMG-UHFFFAOYSA-N 403.504 2.453 0 40 HEAB COCCCn1c(C)cc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c1C 5754890 XETWDHGXKPUIRX-UHFFFAOYSA-N 411.458 2.347 0 40 HEAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2nc3ccccc3s2)C1=O 8543479 CHRYJSPJOLRRME-LJQANCHMSA-N 405.443 2.239 0 40 HEAB COc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 8735846 QHCDWPBFVBGYRU-HZPDHXFCSA-N 418.515 2.423 0 40 HEAB O=C(CSc1nnc(NC2CC2)s1)N1CCN(C(=O)c2cccs2)CC1 8749772 PSLQHNTWNHYCHT-UHFFFAOYSA-N 409.562 2.251 0 40 HEAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1ccccc1)c1ccccc12 8843681 CXCHNHPWOZGVRE-OAQYLSRUSA-N 424.482 2.267 0 40 HEAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1 9794594 FOEYXWRGTNRGGN-CMDGGOBGSA-N 417.439 2.040 0 40 HEAB O=C(Nc1nnc(-c2cccnc2)o1)C1CCN(S(=O)(=O)c2cccs2)CC1 10250731 UVRKVDIRABGQBI-UHFFFAOYSA-N 419.488 2.233 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)CC3CCCC3)CC2)cc1 12805795 XNACGOZTINMZBE-UHFFFAOYSA-N 407.536 2.495 0 40 HEAB COc1ccc(C(=O)C2CCN(CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1 12848651 CMDSLLKQQVASRX-UHFFFAOYSA-N 408.458 2.398 0 40 HEAB C[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 14520326 WUSRXOKZXQJUFM-CQSZACIVSA-N 401.898 2.244 0 40 HEAB CCCCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)s1 15924908 VVVKFZKTZRADDK-UHFFFAOYSA-N 423.564 2.069 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)NCc2ccc(Cl)cc2)c1 16187905 TWBFSNAOHNQJAH-UHFFFAOYSA-N 412.895 2.294 0 40 HEAB CCSc1nnc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)s1 16694439 ZUFBXTYLNBSTHU-GOSISDBHSA-N 417.516 2.372 0 40 HEAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(O)[nH]c(=O)n(-c2ccccc2C)c1=O 16956692 APARDVFKBJSVAF-FQEVSTJZSA-N 418.453 2.265 0 40 HEAB biogenic O=C(C1CCN([C@@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1)N1CCCC1 18271537 CLKHZCYDMRGROS-QGZVFWFLSA-N 407.873 2.445 0 40 HEAB O=C(CN1C(=O)N2CCN=C2c2cnn(-c3ccccc3)c21)N1CCc2ccccc21 19374495 XQVPYXWBFKDGJV-UHFFFAOYSA-N 412.453 2.464 0 40 HEAB COCCC(=O)N1CCC[C@@](Cc2ccccc2-c2cncnc2)(C(=O)N(C)C)C1 19579086 IRJXGKHPWQOWRO-QHCPKHFHSA-N 410.518 2.420 0 40 HEAB CNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CCN(C(=O)Cc1ccc(F)cc1)C2 19707387 FNUWLEUWKZZHQM-IBGZPJMESA-N 411.481 2.468 0 40 HEAB CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCCc2ccccc2)cc1 19820966 ZMJJQDBGMGDZKS-SFTDATJTSA-N 421.584 2.411 0 40 HEAB COCCn1nnnc1[C@@H](c1cc(OC)ccc1OC)N1CCc2ccccc2C1 20121013 UIPFKQUQAVBFDP-OAQYLSRUSA-N 409.490 2.484 0 40 HEAB COc1cc(NC(=O)CC2=NS(=O)(=O)c3ccccc3N2)cc(OC)c1OC 20618544 XSEYUJLQQJUXNO-UHFFFAOYSA-N 405.432 2.254 0 40 HEAB COc1ccc([C@@H](CNC(=O)c2ccc(-n3cncn3)cc2)N2CCOCC2)cc1 23873025 LKAGSACERHTGDW-OAQYLSRUSA-N 407.474 2.079 0 40 HEAB Cn1c(=O)c2sccc2n(CC(=O)Nc2ccc(Br)cc2F)c1=O 26496400 WDRZFYRHNHNVCP-UHFFFAOYSA-N 412.240 2.302 0 40 HEAB CN(CC(=O)NC(C)(C)C)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 36390269 SFKYRYMUBSAFGF-UHFFFAOYSA-N 408.502 2.286 0 40 HEAB CN(C)CCNC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 44885915 CBZCDXIXXCZQFM-UHFFFAOYSA-N 422.378 2.213 0 40 HEAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCCNC(=O)c1cccs1 46201112 QMLSNHHDESPTNG-UHFFFAOYSA-N 407.801 2.128 0 40 HEAB COC(=O)c1nn(C[C@@H](O)COc2c(C)cccc2C)c(=O)c2noc(C3CC3)c12 69740569 CFNCTXCYQXWDQY-CQSZACIVSA-N 413.430 2.105 0 40 HEAB O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(c2ccc(-n3ccnc3)nn2)CC1 70641114 XBDIULQVLVXMOA-UHFFFAOYSA-N 424.530 2.052 0 40 HEAB CC(C)(C)OC(=O)[C@@H]1CN(CC(=O)N[C@@H](c2ccccc2)c2nccs2)CCO1 72309420 ISGVVPQVCWBYNL-WMZOPIPTSA-N 417.531 2.391 0 40 HEAB CC(=O)OCc1ccc(CN2CCC([C@@H]3Nc4ccccc4S(=O)(=O)N3)CC2)o1 72338938 XHNCFTSFAXHKJW-HXUWFJFHSA-N 419.503 2.285 0 40 HEAB CSc1nc(C(C)(C)C)nc(C)c1C(=O)N1CCN(C(=O)c2cnccn2)CC1 79107728 XCXKFUIGWPLHFH-UHFFFAOYSA-N 414.535 2.193 0 40 HEAB CCOC(=O)c1[nH]c(C)c(S(=O)(=O)Nc2ccccc2CS(C)(=O)=O)c1C 84794478 ALOARXPMLBUBAG-UHFFFAOYSA-N 414.505 2.154 0 40 HEAB COc1ccc(NC(C)=O)cc1NC(=O)C[C@@H]1N=C(O)N(CCc2ccccc2)C1=O 95473886 LVIFIQZXXXDNPP-SFHVURJKSA-N 424.457 2.350 0 40 HEAB COC(=O)c1cn([C@H]2CCN(CC(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)C2)nn1 95940586 RKGLUBDCVBXRRJ-KXBFYZLASA-N 411.506 2.068 0 40 HEAB Cc1csc(=O)n1CCN1CCN([C@@H]2CCCN(c3ccccc3)C2=O)CC1 95999739 JENYYUNPHUUSIW-LJQANCHMSA-N 400.548 2.031 0 40 HEAB CN1CC[C@@]2(CN(c3ncccn3)CC23CCN(C(=O)c2cccs2)CC3)C1=O 96036379 HUTKIASXWSQQQU-OAQYLSRUSA-N 411.531 2.129 0 40 HEAB CN(CC(=O)NCc1nc(-c2cccc(Cl)c2)no1)S(=O)(=O)c1ccccc1 225411801 VYIMKORXZZZBJA-UHFFFAOYSA-N 420.878 2.327 0 40 HEAB O=c1[nH]c2ccccc2c(=O)n1C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 225761018 PAZFATHSZFKTOU-NTCAYCPXSA-N 411.483 2.327 0 40 HEAB O=C([C@@H]1CCCO1)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 244983834 ISRXKEHCIJUSTB-KRWDZBQOSA-N 412.456 2.392 0 40 HEAB COC(=O)Nc1ccc(S(=O)(=O)N2CC[C@H](Oc3nc(C)cc(C)n3)C2)cc1 390826844 CFWGDVSRKMOGJB-HNNXBMFYSA-N 406.464 2.114 0 40 HEAB COc1ccc(NC(=O)Cn2cc(C(=O)C(=O)N3CCOCC3)c3ccccc32)cc1 408575000 VIIXRMMDOAUHGM-UHFFFAOYSA-N 421.453 2.330 0 40 HEAB O=C(Cc1ccccc1)N1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(C1CCC(F)(F)CC1)C2 514290297 WNSLKGCEZAACFX-VQTJNVASSA-N 419.516 2.139 0 40 HEAB biogenic,in-vitro COc1ccc(CCN2C(=O)[C@@H](C(N)=O)[C@H]3c4ccccc4O[C@@]24CCOC[C@H]34)cc1 604404650 IIMGAEDPTYWXIK-LOCCHRAXSA-N 422.481 2.090 0 40 HEAB biogenic O=C(Nc1cccs1)N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(-c2cccc(F)c2)nn1 1549162229 SAABHQOKFARODO-ZMSDIMECSA-N 403.439 2.096 0 40 HEAB COc1cccc(NC(=O)c2nc3c(s2)CCN(C(=O)[C@@H]2CCOC2)CC3)c1 1614940758 WAQJOJTXLAHXPD-CYBMUJFWSA-N 401.488 2.368 0 40 HEAB COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1 1776001863 ONRQIHRUJFMNNQ-UHFFFAOYSA-N 415.469 2.302 0 40 HEAB O=C([C@@H]1COc2ccccc2O1)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1 1776008100 YPPYHSMMKHAVLX-HNNXBMFYSA-N 407.348 2.116 0 40 HEAB CNC(=O)c1cccc([C@@H]2CN(C(=O)C(C)(C)NC(=O)c3ccccc3)CCN2C)c1 1848352602 XKQJFPRXICZEFD-FQEVSTJZSA-N 422.529 2.070 0 40 HEAB CC(C)n1cnc(S(=O)(=O)N2C[C@@H]3CN(c4nc5ccccc5n4C)C[C@H]3C2)c1 1888913419 VWYMZYWLCHQZBE-HOTGVXAUSA-N 414.535 2.108 0 40 HEAB COc1ccc(CN2CCN(c3cc(C)nc(N4CCOCC4)n3)CC2)cc1F 1889133910 NZZUMXZVOPLVDG-UHFFFAOYSA-N 401.486 2.092 0 40 HEAB O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCC1)NCc1ccccc1 887494 LMJIURZGNKZRMF-UHFFFAOYSA-N 424.530 2.489 0 40 HEAB O=C(Cc1cc(=O)oc2cc(O)ccc12)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 2098175 FAHZZVDBRSXCPZ-SFHVURJKSA-N 406.394 2.335 0 40 HEAB biogenic Cc1ccc(S(=O)(=O)N(C)CC(=O)OCc2nnc(-c3ccccc3)o2)cc1 2627129 VNRPQJUDULAMGI-UHFFFAOYSA-N 401.444 2.409 0 40 HEAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1C 2657005 ZALHGNRWXWMRDS-UHFFFAOYSA-N 418.515 2.467 0 40 HEAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(c2ncccn2)CC1 3286317 WMUZGKUEINHSQH-UHFFFAOYSA-N 412.453 2.138 0 40 HEAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O 3309784 NPOAJTFNOUZSIL-OAQYLSRUSA-N 413.405 2.393 0 40 HEAB COc1cc([C@@H]2[C@H](C(=O)OC(C)C)[C@@](C)(O)CC(=O)[C@@H]2C(=O)OC(C)C)ccc1O 4112411 FWDVEWRYQLATFP-VWNVYAMZSA-N 422.474 2.344 0 40 HEAB COc1ccc(C(=O)Nc2nnc(-c3cccc(S(C)(=O)=O)c3)o2)c(OC)c1 5240524 BPJPHKTWIYETRD-UHFFFAOYSA-N 403.416 2.410 0 40 HEAB Cc1ccc(NC(=O)COc2ncnc3sccc23)cc1S(=O)(=O)N(C)C 6596472 FVGCHNHHXRLARS-UHFFFAOYSA-N 406.489 2.268 0 40 HEAB NC(=O)C1CCN(C(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)CC1 6764497 AIJRZZNWDAZDHH-OCCSQVGLSA-N 411.384 2.474 0 40 HEAB Cc1cc(C(=O)CSc2nnc3ccccn23)c(C)n1[C@@H]1CCS(=O)(=O)C1 8245078 GHYDJIJKVNNTDB-CQSZACIVSA-N 404.517 2.482 0 40 HEAB CCc1ccccc1Nc1nc(N)nc(CSc2nnnn2C[C@H]2CCCO2)n1 9468538 YRJFZIJFCNIJJV-CYBMUJFWSA-N 413.511 2.218 0 40 HEAB CCn1c(CC(=O)Nc2cc(C)cc(C)c2)nnc1SCC(=O)N1CCOCC1 9614944 IYYRFUSXIODLRD-UHFFFAOYSA-N 417.535 2.047 0 40 HEAB COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2cccc(O)c2)cc1 12427930 XNPOJHPXQHUFLH-UHFFFAOYSA-N 417.425 2.057 0 40 HEAB CN(CC(=O)N1CCOCC1)C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 12860269 SBEGEENJRFBOLV-UHFFFAOYSA-N 404.470 2.470 0 40 HEAB COc1ccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 12876537 OKQXOVBBVQJXJK-QGZVFWFLSA-N 417.531 2.170 0 40 HEAB CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@H](O)[C@H](O)CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@H]1C 13373831 PLGNVFSTPJUFKJ-YZKKBWMTSA-N 419.562 2.128 0 40 HEAB biogenic,in-vitro COc1ccc([C@H]2CC(=O)c3cnc4[nH]n(-c5nc(C)cc(O)n5)c(=O)c4c3C2)cc1 13639681 PWQFAGMUIHMZFT-CYBMUJFWSA-N 417.425 2.439 0 40 HEAB Cc1cccc(CCCNC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1 13669051 MFYLLWURXRKLCQ-UHFFFAOYSA-N 404.488 2.239 0 40 HEAB O=C(Cn1cnc2c([nH]c3ccccc32)c1=O)N1CCN(c2ccccc2F)CC1 14001107 IVRYALUIWAZKGN-UHFFFAOYSA-N 405.433 2.366 0 40 HEAB O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1C[C@@H](O)COCc1ccccc1Cl 14182169 NJQUDVUETUZPBS-QVKFZJNVSA-N 416.861 2.447 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)N3CCc4sccc4C3)n2N)cc1 14229624 UGPYAHKGNXZRMC-UHFFFAOYSA-N 401.517 2.406 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc2c(c1)OCO2 15271689 SKAYBKOEAOCSSO-UHFFFAOYSA-N 402.472 2.438 0 40 HEAB NC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CN(C(=O)c2cnccn2)CCO1 19374173 BNIMEXUFFPVKMD-QHCPKHFHSA-N 402.454 2.083 0 40 HEAB COc1ccccc1N1C[C@H](c2cc(=O)[nH]c(N(C)CCc3ccccn3)n2)CC1=O 19586269 COWNMECCKKHGBE-MRXNPFEDSA-N 419.485 2.373 0 40 HEAB CC(=O)NCC(=O)N1CCO[C@@H](c2nccnc2-c2cccc(C(F)(F)F)c2)C1 19693410 LMEREZIWYAPLKK-OAHLLOKOSA-N 408.380 2.198 0 40 HEAB CC[C@H](Oc1cccc(OC)c1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 20451096 MCJYTMPDPBOUTG-FQEVSTJZSA-N 418.515 2.386 0 40 HEAB CCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(=O)NCCCN3CCOCC3)c12 20546617 AADUQJRYRNECME-INIZCTEOSA-N 402.491 2.270 0 40 HEAB COC(=O)c1nnsc1NC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 20733531 INQHSJSBYCZABX-MRVPVSSYSA-N 414.365 2.335 0 40 HEAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)CN1C(=O)c2cccc3cccc1c23 21348147 VSFVQQGVOGRUAT-UHFFFAOYSA-N 423.494 2.367 0 40 HEAB COc1ccc(NC(=O)[C@@H](C)OC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 23653558 FJRBMXPRHPHNFX-YZGUTLMUSA-N 417.462 2.066 0 40 HEAB O=C(O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCCc4cccc(F)c43)cc2)C1 32084815 UQVZJOOMEKKDHD-AWEZNQCLSA-N 418.446 2.405 0 40 HEAB Cc1ccc(NC(=O)COc2ccc(F)c3c2C(=O)C[C@H]3C)cc1S(N)(=O)=O 32789309 YEHMAVOGTPPXMY-LLVKDONJSA-N 406.435 2.489 0 40 HEAB O=c1c(S(=O)(=O)c2ccccc2)cn(C[C@H]2CCCO2)c(=O)n1-c1ccccc1 35681855 QSNYTBNEBKBYPR-QGZVFWFLSA-N 412.467 2.011 0 40 HEAB COc1ccc(CCNC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(c5ccccc5)C(=O)[C@H]24)O3)cc1 42712296 GJVZWJXNHADXCC-CIEVZJJWSA-N 404.466 2.341 0 40 HEAB O=C(NCc1ccnc(-n2cccn2)c1)Nc1ccc(N2CCCS2(=O)=O)cc1 48290675 ZZEAXXZYTJEZHF-UHFFFAOYSA-N 412.475 2.129 0 40 HEAB O=c1n(Cc2ccccc2Cl)nc2c(S(=O)(=O)N3CCCCC3)cccn12 49006287 MSNRPOJWAGLICY-UHFFFAOYSA-N 406.895 2.372 0 40 HEAB COc1ccc(C[C@@H](NC[C@H](O)CN2CCOCC2)c2ccc(OC)cc2)cc1 57993529 YNISYUGGABUNQW-NZQKXSOJSA-N 400.519 2.270 0 40 HEAB Cc1c2c(=O)n(-c3ccc(Cl)cc3)[nH]c2cc(=O)n1CCCN1CCCC1=O 59707514 AVGUXQGFAOMVBS-UHFFFAOYSA-N 400.866 2.455 0 40 HEAB CC(=O)Nc1ccc(NC(=O)CNC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 71287118 BSMLUFIXBDXIST-UHFFFAOYSA-N 413.453 2.254 0 40 HEAB O=C1C[C@@H](C(F)(F)F)N(C(=O)Cn2nc(-c3ccco3)oc2=O)c2ccccc2N1 71821990 JQRSYPUCZMOEPE-ZDUSSCGKSA-N 422.319 2.403 0 40 HEAB CCN1CCn2c(-c3cnn(C)c3)cnc2C12CCN(C(=O)c1cccnc1)CC2 96144974 YEAMOADOMQEGNR-UHFFFAOYSA-N 405.506 2.146 0 40 HEAB CC(=O)N1CC(=O)N(c2ccsc2)C[C@@]12CCN(C(=O)Cc1ccc(C)cc1)C2 96238237 FNRKBDHPXPTTOE-QFIPXVFZSA-N 411.527 2.465 0 40 HEAB CCOc1ncc(C2(O)[C@H]3CCC[C@H]2CN(Cc2cnc(C)nc2)C3)c(OCC)n1 100149764 LQKQYZVVEYUZOT-ROUUACIJSA-N 413.522 2.492 0 40 HEAB C[C@@H](NC(=O)CN1CCN(Cc2noc(C(C)(C)C)n2)CC1)[C@H]1C[C@H]2CC[C@H]1C2 107068348 XUSDREKHMIPNQB-VSZNYVQBSA-N 403.571 2.426 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC(=O)OC)c2ccc(OC)cc2OC)cc1 224586763 XIVORZJEZRIDRZ-UHFFFAOYSA-N 409.460 2.471 0 40 HEAB O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1I 250072653 ANGNOTSSIBLUDR-NBLIUIFLSA-N 422.222 2.037 0 40 HEAB CC(=O)Nc1cc(NC(=O)CN2CC[C@](O)(CN3CCC(F)(F)CC3)C2)ccc1C 257250179 JLJRRNPMOPHZBU-FQEVSTJZSA-N 424.492 2.060 0 40 HEAB CS(=O)(=O)N1C[C@H](C(=O)Nc2nnc(-c3ccccc3)s2)Oc2ccccc21 260743536 KKNUJVZFKVHODD-OAHLLOKOSA-N 416.484 2.371 0 40 HEAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)N3CCCCC3)cc2)CC1 408587539 DTCRRKPJHXOOMH-UHFFFAOYSA-N 424.523 2.167 0 40 HEAB COc1ccccc1CNC(=O)[C@H](C)NS(=O)(=O)c1cc(Cl)ccc1OC 408623843 QARFDTKMHCECLB-LBPRGKRZSA-N 412.895 2.340 0 40 HEAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(OC)c1O 409212116 OZEUFFRWXMKSGJ-VGOFMYFVSA-N 415.377 2.080 0 40 HEAB CC[C@@H](C)CN1C[C@H]2C(=O)NC3(CCN(C(=O)c4ccc5c(c4)CCO5)CC3)[C@H]2C1 585106121 ODVDRKMPVZFQSP-AHRSYUTCSA-N 411.546 2.320 0 40 HEAB Cc1c(CN2C[C@@H]3OCCCCc4ccccc4OCC(=O)N(C)[C@H]3C2)cnn1C 2037980746 HDMNCVVHXRSIEO-UNMCSNQZSA-N 412.534 2.172 0 40 HEAB Cc1cc2cc(CN(CCO)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2cc1C 914991 FDAOSZWSLZWLQW-UHFFFAOYSA-N 404.463 2.467 0 40 HEAB O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)N[C@H](C(=O)O)c1ccccc1 2130947 UJBMHCCYDWVSNI-IBGZPJMESA-N 409.442 2.192 0 40 HEAB biogenic CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3nc(CN4CCCCC4)cs3)ccc21 3413176 LRISWTZJDIRAMK-UHFFFAOYSA-N 413.503 2.404 0 40 HEAB CS(=O)(=O)Nc1cccc(C2=NN(S(C)(=O)=O)[C@@H](c3cccc(F)c3)C2)c1 4036217 IZMANTSTGPBOFH-QGZVFWFLSA-N 411.480 2.308 0 40 HEAB COCCn1c(=O)c2c(nc3n2CCCN3c2cccc(Cl)c2C)n(C)c1=O 4249390 RPYWSSODEGWGBX-UHFFFAOYSA-N 403.870 2.047 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CSc2nc(=O)[nH]c(C)c2C(=O)OCC)cc1 4317599 WXKMXRFANSQBSC-UHFFFAOYSA-N 419.459 2.163 0 40 HEAB CN1C(=O)N(C)C(=O)C2(Cc3cc(C(F)(F)F)ccc3N3CCSC[C@@H]32)C1=O 4914324 NEMYAPXOUKMRMD-CYBMUJFWSA-N 413.421 2.220 0 40 HEAB O=C(CSCCOc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 5120054 DOMOBGDGHIXOGJ-UHFFFAOYSA-N 420.556 2.332 0 40 HEAB COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(CCc4ccccc4)nc32)c(OC)c1 5143590 DHLIEXNAHZWALG-UHFFFAOYSA-N 419.441 2.010 0 40 HEAB Cc1c(Br)c(C(F)(F)F)nn1Cc1nc2c3cn[nH]c3ncn2n1 6412550 BOTDFUKSWUDKSV-UHFFFAOYSA-N 401.150 2.335 0 40 HEAB Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1N1CCN(C=O)CC1 6588740 DTEYJCFNAJZBCS-UHFFFAOYSA-N 411.487 2.017 0 40 HEAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCc4ccccc43)C2=O)cc1OC 6997604 LIOMNGFGFJIRPM-JOCHJYFZSA-N 409.442 2.060 0 40 HEAB O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 8216087 DNMHHTRDCPORCY-UHFFFAOYSA-N 417.469 2.362 0 40 HEAB COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2OC)cc1 8413704 MMMHQLSDONPXCN-UHFFFAOYSA-N 414.414 2.382 0 40 HEAB CCCCN(C(=O)Cc1ccccc1OC)c1c(N)n(CCCC)c(=O)[nH]c1=O 8707456 RHKJFGOWBACJLW-UHFFFAOYSA-N 402.495 2.303 0 40 HEAB COc1cc(OC)cc(C(=O)N2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)c1 9661068 TYBYHXPSYCGRIL-UHFFFAOYSA-N 423.469 2.431 0 40 HEAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCCSc1ccccc1 9738035 RIBNCAZPGNEDHS-AWEZNQCLSA-N 403.529 2.412 0 40 HEAB CC1CCN(CCCNC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)CC1 10540538 JGADMHWNYSGUQX-UHFFFAOYSA-N 401.960 2.344 0 40 HEAB Cc1ccc2c(c1)CN(S(C)(=O)=O)C[C@]1(CCCN(C(=O)c3ccccn3)C1)O2 12087191 FBWUJWOQXPSDLD-OAQYLSRUSA-N 415.515 2.219 0 40 HEAB CC(=O)N1CCC(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1 12560990 HBLXYXRVSWSCBO-UHFFFAOYSA-N 401.488 2.228 0 40 HEAB COCCn1c(C)cc(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c1C 12568453 MJCNRKSOSIJJRE-QFIPXVFZSA-N 411.458 2.164 0 40 HEAB CCOC(=O)Cn1cc2c(c1-c1ccccc1Br)c(=O)n(C)c(=O)n2C 13495576 RUFIEFDNBITJIO-UHFFFAOYSA-N 420.263 2.031 0 40 HEAB Cc1ccc(S(=O)(=O)Cc2noc([C@@H]3C[C@@H](O)CN3Cc3ccccn3)n2)cc1 15674560 ZEAOWXNQVDYCSE-AEFFLSMTSA-N 414.487 2.055 0 40 HEAB biogenic,in-vitro COc1cc(C)c(C)cc1S(=O)(=O)NCC(=O)N1CCO[C@H](c2ccccc2)C1 16847524 QTYHOHUNSJXWLU-IBGZPJMESA-N 418.515 2.190 0 40 HEAB CN(C)c1cc([C@@H]2CCCN(C(=O)c3ccc(=O)[nH]c3)C2)nc(-c2cccnc2)n1 19584395 FRWVWZIUOAMRGR-QGZVFWFLSA-N 404.474 2.313 0 40 HEAB CC[C@@H]1C(=O)NCCN1C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1 19716441 BCYSZGSBYKZWMJ-OAHLLOKOSA-N 401.536 2.262 0 40 HEAB Cc1ccc([C@@H](CNC(=O)C(=O)NCc2ccccc2Cl)N2CCOCC2)cc1 23107010 WYOWYIXEZXURGK-HXUWFJFHSA-N 415.921 2.454 0 40 HEAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(C/C=C/c3ccccc3)CC1)C2=O 23652516 SXQXXGHZMXWGGX-BSGMAOGASA-N 424.545 2.345 0 40 HEAB O=C(c1ccnc(Cl)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 30773816 RIVDNQDWKIDYOD-UHFFFAOYSA-N 405.907 2.370 0 40 HEAB CS(=O)(=O)NC1CCN(CCC(=O)N[C@H](c2ccccc2)c2cccs2)CC1 32870945 GDJRADQBBSWUPT-HXUWFJFHSA-N 421.588 2.357 0 40 HEAB CCOC(=O)COc1ccc([C@H](C)NS(=O)(=O)N2CCC(C)CC2)cc1OC 32916607 IKKIWGZENQUZFR-HNNXBMFYSA-N 414.524 2.264 0 40 HEAB Cc1ccccc1Cn1nc2ccc(S(=O)(=O)N3CCCCCC3)cn2c1=O 49408019 TWHKFGIGGRXNLT-UHFFFAOYSA-N 400.504 2.417 0 40 HEAB COC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1cccs1 57415927 JYAPEIXEWVVADM-LJQANCHMSA-N 412.515 2.351 0 40 HEAB CCCCNC(=O)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)n2nnnc2C)CC1 58081764 PFZVPHVYHANZDJ-IBGZPJMESA-N 416.501 2.059 0 40 HEAB CC(=O)N1CCC(NC2(Cc3cc(CN(C)Cc4ccccc4)on3)COC2)CC1 67898092 DXTXISARVACZQX-UHFFFAOYSA-N 412.534 2.219 0 40 HEAB biogenic,in-vitro O=C1N[C@]2(COC3(CCN(C(=O)[C@@H]4CCCO4)CC3)C2)Nc2ccc(Cl)cc21 72325491 RHRDZTVLUPKMLQ-OXJNMPFZSA-N 405.882 2.152 0 40 HEAB C[C@@H]1Cc2ccccc2N1C(=O)c1cnc(O)n(Cc2ccc3c(c2)OCO3)c1=O 77099870 SLPTYWJPAWAVHS-CYBMUJFWSA-N 405.410 2.317 0 40 HEAB COCCn1nc([C@H]2CCCN(C(=O)Cn3ccc4ccccc43)C2)n(C2CC2)c1=O 77150051 IFHMDGHUIRLWHV-SFHVURJKSA-N 423.517 2.387 0 40 HEAB CC(C)NC(=O)C[C@H](C)NC(=O)CCc1ncc(-c2ccc(S(C)(=O)=O)cc2)o1 95961483 DJWAJVPXGZCCBD-AWEZNQCLSA-N 421.519 2.097 0 40 HEAB CCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3 100613699 GIGGIWWKKZFXJQ-UHFFFAOYSA-N 416.437 2.310 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102082140 NTTIJXLYWSCCKG-ZTMHKKSDSA-N 408.454 2.243 0 40 HEAB COc1ccc(-n2/c(=N/C(=S)N(C)C)ss/c2=N/C(=S)N(C)C)cc1 104276788 BXJMRIJZCFXCDB-QUDUTFMFSA-N 413.619 2.103 0 40 HEAB NC(=O)[C@H]1CCCN(Cc2ccccc2NC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)C1 106866540 SRIQUYHEPJEBJS-ROUUACIJSA-N 412.534 2.114 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 118917739 MULICLCRGFYQJF-GYLSNYMWSA-N 406.519 2.432 0 40 HEAB O=S(=O)(Nc1cnn(C[C@H]2COc3ccccc3O2)c1)c1ccc2c(c1)CCO2 206847841 FSEDVNPCEWBHTM-INIZCTEOSA-N 413.455 2.459 0 40 HEAB COc1ccccc1OCCNC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223690591 XJGNPLPJBKDFKG-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2C=CC=NN21 229619548 BUWQZFHYJRCEMK-OBZTUIKSSA-N 415.405 2.012 0 40 HEAB CS(=O)(=O)N(CCCC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)c1ccc2c(c1)OCCO2 250939137 HZGICDSMJZOKQH-YQQAZPJKSA-N 408.520 2.309 0 40 HEAB C[C@@H](Oc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1)C(=O)N1CCOCC1 408598175 XPDYWEZLWMGVME-IAGOWNOFSA-N 418.515 2.352 0 40 HEAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCOC)C2=O)c(OCC)c1 409213398 UDTZYRRXJHGBCD-YBEGLDIGSA-N 408.476 2.283 0 40 HEAB COc1ccc(OC)c(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)c1 409215237 VWHNKZXGDPZTGF-SLVCOGOPSA-N 406.460 2.035 0 40 HEAB Cc1cccc(CN2CCC[C@@]3(CN(C(=O)c4nccn4C)CC(F)(F)C3)C2=O)n1 503770388 NEDCBPYHDWKKQE-HXUWFJFHSA-N 417.460 2.414 0 40 HEAB COC(=O)C[C@@H](c1cnn(C)c1)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O 524729793 JKWDAZVOPMOELR-IBGZPJMESA-N 423.469 2.332 0 40 HEAB biogenic Cc1nc(Nc2nnc(C)s2)cc([C@@H]2CCCCN2C(=O)/C=C/CN(C)C)n1 585292529 ODFRPYRMHYIIBP-DYLHUKMJSA-N 401.540 2.860 0 40 HEAB Cc1nc(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCNC3=O)C2)co1 643555540 ASECPSHMMKEIPK-JOCHJYFZSA-N 413.474 2.116 0 40 HEAB COc1cccc([C@H](Cc2cc(C)cc(C)c2)NC(=O)[C@H]2CCS(=O)(=O)N2)c1 1543905812 QNCDFGGRFJPYRA-UXHICEINSA-N 402.516 2.404 0 40 HEAB Cc1nc2cncc(N3CCN(Cc4nc(O)c5cc(Cl)ccc5n4)CC3)n2n1 1615057150 FCGHQZPAOXRUCW-UHFFFAOYSA-N 410.869 2.057 0 40 HEAB CSc1ncc(Br)c(N2CCC[C@H](NS(=O)(=O)C3CC3)C2)n1 1889128248 ZCUSYIOIPNOURW-VIFPVBQESA-N 407.359 2.012 0 40 HEAB O=C1c2ccccc2C(=O)N1C[C@@H]1c2ccccc2CCN1C(=O)N1CCOCC1 1305023 ZZHJYSSDHZMWGQ-HXUWFJFHSA-N 405.454 2.334 0 40 HEAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccc(F)cc1 2643463 GERWKPRWQBJPEU-UHFFFAOYSA-N 420.462 2.083 0 40 HEAB COc1cc(OC)c(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC 2649047 JNLVLWULAVTDQX-UHFFFAOYSA-N 401.371 2.083 0 40 HEAB COc1ccc(CNC(=O)CC[C@H]2N=C3c4ccccc4NC(=S)N3C2=O)cc1 2966758 DPIJXKHLDTZUJR-QGZVFWFLSA-N 408.483 2.460 0 40 HEAB CN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1 3315380 HOLNEBRDPFEQDT-UHFFFAOYSA-N 402.472 2.291 0 40 HEAB C[C@@H](C(=O)NCCS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 4013033 PCCABXLFRHGOQA-ZDUSSCGKSA-N 415.920 2.092 0 40 HEAB Cc1cc2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2[nH]1 4138124 AUFDIOSKDNJKCW-UHFFFAOYSA-N 413.499 2.427 0 40 HEAB CCNC(=O)N[C@H]1CO[C@@H]2[C@H](OC(=O)Nc3cccc(C(F)(F)F)c3)CO[C@H]12 4222881 ZZOFUBIVESQHPU-REWJHTLYSA-N 403.357 2.108 0 40 HEAB biogenic,in-vitro O=C(NC[C@@H]1CCCO1)[C@@H]1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1 4982758 YDUCVENTETXRGN-HIFRSBDPSA-N 420.453 2.401 0 40 HEAB CCN(C(=O)CSc1ncnc2sc3c(c12)CCC3)[C@H]1CCS(=O)(=O)C1 5212754 LORGOAZZEIXYEG-NSHDSACASA-N 411.574 2.308 0 40 HEAB CCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cc(OC)ccc2OC)n(C)c1=O 5252046 RLAHDLMFTYRUEN-CYBMUJFWSA-N 413.478 2.112 0 40 HEAB Cc1cccc(C)c1OC[C@@H](O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O 7206542 PFMKDTQLZDVLKB-AOMKIAJQSA-N 412.442 2.239 0 40 HEAB CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1 8088364 GQGUMKYRNGLAOA-UHFFFAOYSA-N 414.487 2.064 0 40 HEAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)c1ccc2c(c1)OCCCO2 8187917 VGYUNYIDBPIKRB-QFIPXVFZSA-N 408.410 2.260 0 40 HEAB C[C@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)Nc1ccc(F)cc1 8282566 GXAHOLLPJSEWNT-VIFPVBQESA-N 400.815 2.311 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CCN1C(=O)NC2(CCCC2)C1=O 8388475 FZLHNTABHALISE-UHFFFAOYSA-N 409.490 2.360 0 40 HEAB C[C@@H](OC(=O)Cn1nc(O)c2ccccc2c1=O)C(=O)Nc1ccc(F)c(F)c1F 9032621 CYPAVDVSIOTBPS-SECBINFHSA-N 421.331 2.090 0 40 HEAB CSCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccccc1 9337100 PQXFVTFLLPOBOJ-MRXNPFEDSA-N 403.529 2.163 0 40 HEAB C[C@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9544545 YAXGWPADSVQJJX-VIFPVBQESA-N 401.477 2.072 0 40 HEAB O=C(NC[C@H]1CCCO1)c1cn(C[C@@H]2CCCO2)cc2c(=O)n(-c3ccccc3)nc1-2 9663294 QPXULZFZMCZQPX-MSOLQXFVSA-N 422.485 2.227 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@@H]21)Nc1ccc(F)cc1F 9675227 JKJGGBJUVMZTIU-HZPDHXFCSA-N 421.310 2.175 0 40 HEAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)NCc3ccncc3)cs2)cc1 9821155 VSQRUVRFEIYYGC-UHFFFAOYSA-N 418.500 2.206 0 40 HEAB O=C(C1=Cc2ccccc2OC1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12755583 YNCSSUHAPFYYSA-UHFFFAOYSA-N 420.437 2.274 0 40 HEAB O=C(NCCCN1CCOCC1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 12852327 BFEQSBZLJHPSGA-UHFFFAOYSA-N 421.494 2.079 0 40 HEAB Nc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)s1 12910798 ASEKCNFWLFEQEB-UHFFFAOYSA-N 413.550 2.026 0 40 HEAB CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2C[C@@H](C)C[C@@H](C)C2)cc1 13375861 QARCMHIQMZUQHG-QXGSTGNESA-N 415.577 2.003 0 40 HEAB CC[C@H](C(=O)c1ccccc1)n1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C 13583387 MKSAZFCBTRJFCT-MRXNPFEDSA-N 409.490 2.258 0 40 HEAB COc1cccc(-c2cc(=O)[nH]c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)c1 13611340 ZIIKPARQJWETDE-UHFFFAOYSA-N 420.469 2.496 0 40 HEAB O=S(=O)(c1ccccc1Cl)N1CCN(c2ccc3nnc(C4CC4)n3n2)CC1 13848599 JVIRJTCBZIEWGA-UHFFFAOYSA-N 418.910 2.166 0 40 HEAB Cc1ccn2c(=O)cc(COC(=O)c3ccc(S(=O)(=O)C(F)F)cc3)nc2c1 15749235 AWTURNODJUQXNL-UHFFFAOYSA-N 408.382 2.356 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)O[C@H](C(=O)N(C)C)c2ccccc2)cc1 17672299 WWYFZVYYDGBTMU-IBGZPJMESA-N 404.488 2.036 0 40 HEAB O=C(CN1CCCC1=O)NCc1ccc(-c2ccnc3nc(C(F)(F)F)nn23)cc1 19334573 VPAMFZUDYDHYPV-UHFFFAOYSA-N 418.379 2.049 0 40 HEAB CCCC(=O)N1CCN(S(=O)(=O)c2cnc(-c3cccnc3)nc2C(C)C)CC1 19501456 QPBNBDFPXQDERF-UHFFFAOYSA-N 417.535 2.295 0 40 HEAB CCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(F)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21 19529559 LCLNPVOICLGHEA-RTXPOLOASA-N 410.445 2.246 0 40 HEAB Cc1cnn(CC(=O)N2CCC[C@H](N(C)S(=O)(=O)Cc3ccccc3)CC2)c1 19749924 RTYMAPAXQVPHGU-IBGZPJMESA-N 404.536 2.034 0 40 HEAB CNc1cc(CN(C)C(=O)COc2ccccc2F)nc([C@H]2CCCN2C(C)=O)n1 19759889 QTQJBMJUSLIBMM-QGZVFWFLSA-N 415.469 2.378 0 40 HEAB CS(=O)(=O)N(CC(=O)N[C@@H]1CCCc2ccccc21)c1ccc2c(c1)OCO2 20493624 SKBNUWFAANSKLC-QGZVFWFLSA-N 402.472 2.375 0 40 HEAB CCn1cc(Br)c(C(=O)N2CCN(Cc3cnn(CC)c3C)CC2)n1 22418901 BNKJFVVIFOPOPT-UHFFFAOYSA-N 409.332 2.148 0 40 HEAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1cc(S(=O)(=O)NC(C)C)cn1C 23187496 XJKLJBHCTLQAJY-UHFFFAOYSA-N 423.535 2.391 0 40 HEAB COc1ccccc1CCNC(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O 23443203 PIZBWRLYMTXXSO-NYHFZMIOSA-N 401.507 2.491 0 40 HEAB Cc1cc(N2CCN(C(=O)CNC(=O)c3ccc(C)s3)CC2)nc(C(C)C)n1 24219468 NNZUFYPIFYWPLH-UHFFFAOYSA-N 401.536 2.357 0 40 HEAB COc1ccc(CN(C)C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)cc1F 24581942 DQXWGVFHNBIEEC-JOCHJYFZSA-N 411.433 2.186 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)NCCc2ccccn2)cc1 25134685 JEAQAUDVDIBKQG-LJQANCHMSA-N 405.520 2.142 0 40 HEAB O=C1COc2ccc(C(=O)COc3ncnc4c3cnn4-c3ccccc3)cc2N1 28616819 DRIOFRSKQIDSCR-UHFFFAOYSA-N 401.382 2.408 0 40 HEAB COc1ccc([C@@H]2CCCN2C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)c(OC)c1 28933065 DDYPUNUYFCGIDL-SFHVURJKSA-N 409.442 2.071 0 40 HEAB COc1ccc(OC)c(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1 30592401 WHRJIDYUXJMPMM-UHFFFAOYSA-N 422.411 2.483 0 40 HEAB COC(=O)c1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)cc1 31812293 ORDOSZASDPHHBH-ZDUSSCGKSA-N 403.402 2.108 0 40 HEAB Cn1c(SCC(=O)Nc2cc(F)cc(F)c2)nc2cc(S(N)(=O)=O)ccc21 32858304 FBPVEIGZGSHJLH-UHFFFAOYSA-N 412.443 2.230 0 40 HEAB Cc1noc2nc(-c3cnn(C)c3)cc(C(=O)Nc3cnn(Cc4cnn(C)c4)c3)c12 36619508 URGSYDKECPTZNE-UHFFFAOYSA-N 417.433 2.162 0 40 HEAB CCOC(=O)N1CCC(NC(=O)CCn2nc(-c3ccc(C)cc3)ccc2=O)CC1 41254505 JGRVPALETCCAIE-UHFFFAOYSA-N 412.490 2.346 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCCN2CCCC2=O)ccc1Cl 45969577 RCUDFNHLUFJBMG-UHFFFAOYSA-N 402.900 2.150 0 40 HEAB O=C(NC[C@@H](c1ccccc1Cl)N1CCOCC1)c1ccc2[nH]c(=O)[nH]c2c1 46222174 IBEWNZFETPQQRH-SFHVURJKSA-N 400.866 2.313 0 40 HEAB CC(=O)N1CCC(N2CCC[C@@H](c3nccnc3-c3cccc(C(N)=O)c3)C2)CC1 72359108 LALMBESVQFCOLU-LJQANCHMSA-N 407.518 2.433 0 40 HEAB CC(=O)N1CCC(C(=O)N2CCC3(CC2)C[C@H](C(=O)O)c2ccccc2O3)CC1 96156845 BBPULZUNXQVODH-SFHVURJKSA-N 400.475 2.257 0 40 HEAB CCOC(=O)[C@H]1C[C@]23C=C[C@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5 100393689 ONBDLKAADLMHFE-KHUYLIMZSA-N 411.498 2.479 0 40 HEAB biogenic,in-vitro CCN1C(=O)[C@@H]2[C@H](c3ccccc3C)N[C@@](Cc3ccc(O)cc3)(C(=O)OC)[C@@H]2C1=O 100420824 CSISWKHZIPHEHU-AZXNSQLWSA-N 422.481 2.121 0 40 HEAB C[C@@H](C(=O)N1CCN(c2ccccc2)CC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 113958066 CFHSUULRNSKSFK-HNNXBMFYSA-N 423.485 2.468 0 40 HEAB C[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(F)c(F)c1 139104377 RNWJCUIFDKEVKX-ZYHUDNBSSA-N 417.416 2.491 0 40 HEAB COc1ccc(CN2C=C(C(=O)OCc3c(C)noc3C)C(C)=NS2(=O)=O)cc1 169755181 PEAXRPXAYUXANP-UHFFFAOYSA-N 419.459 2.449 0 40 HEAB Cc1ccc(OC[C@@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 219991097 PEKVILYVRXYLOF-QGZVFWFLSA-N 418.515 2.213 0 40 HEAB COC(=O)c1cc(S(=O)(=O)NCc2nc(-c3cccc(OC)c3)no2)ccc1C 223909354 DKEWMEQXNLQPPR-UHFFFAOYSA-N 417.443 2.319 0 40 HEAB COCCN1C[C@@]2(CCN(Cc3ccc(F)cc3)C2)Oc2ccccc2S1(=O)=O 306136679 QACHGTOVIYLYGF-NRFANRHFSA-N 420.506 2.500 0 40 HEAB O=C(O)CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O 408965668 WZUHISXZLHXAQP-WTKPLQERSA-N 405.169 2.118 0 40 HEAB O=C(NCCCc1nc(-c2ccco2)no1)c1c(-n2cnnn2)sc2c1CCC2 524733929 FKARUNCOLOERQU-UHFFFAOYSA-N 411.447 2.218 0 40 HEAB CCc1nn(C)c(CC)c1S(=O)(=O)N1CC[C@](CO)(Cc2ccc(F)cc2)C1 673588191 GLRKQHXISCPSRY-FQEVSTJZSA-N 409.527 2.300 0 40 HEAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(C(=O)c2ccnc3[nH]c(O)nc23)CC1 1543088678 MRJSQVCEDDEEGM-UHFFFAOYSA-N 419.363 2.281 0 40 HEAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(Cc1nccn1C)CC2 1549167058 LCRBIEXXCRALKJ-NRFANRHFSA-N 423.561 2.491 0 40 HEAB Cc1cc(C)nc(N2CCN(C(=O)CCC(=O)Nc3nnc(C(C)C)s3)CC2)n1 2409573 IBHUAYPTJLLPFQ-UHFFFAOYSA-N 417.539 2.136 0 40 HEAB CC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCN(C(=O)c2ccco2)CC1 3249395 GBXVCYCTCSZTHW-GOSISDBHSA-N 401.438 2.158 0 40 HEAB COCCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1C 3294404 KTDUQIDWJCEMJP-UHFFFAOYSA-N 422.503 2.041 0 40 HEAB Cc1ccc(C(=O)OCC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)o1 3443837 KKBRAYAGCBUNTH-UHFFFAOYSA-N 407.231 2.338 0 40 HEAB CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c1 3461593 HDGOGLHTMZMDKU-UHFFFAOYSA-N 401.444 2.090 0 40 HEAB O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccccn2)C1)c1ccncc1 4259042 AOYYJVUIGKOFFC-DOTOQJQBSA-N 415.453 2.150 0 40 HEAB biogenic,in-vitro C[C@H]1CCCCN1C(=O)CSc1nc2ccccc2n1CC(=O)N1CCOCC1 4859238 CZRGQNFFJLLPIN-INIZCTEOSA-N 416.547 2.388 0 40 HEAB COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCc3ccccn3)cc2)cc1 4909525 CAPHPFBOMSHELF-UHFFFAOYSA-N 411.483 2.499 0 40 HEAB Cc1sc2ncn(CC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)c(=O)c2c1C 7085168 NEADBGTYCZPTQO-HNNXBMFYSA-N 423.560 2.033 0 40 HEAB Cc1cccc(C)c1OC[C@H](O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O 7206539 PFMKDTQLZDVLKB-ZHRRBRCNSA-N 412.442 2.239 0 40 HEAB C[C@@H](Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccccc1F 7779624 NAUXQYRKASKKIN-CQSZACIVSA-N 407.467 2.286 0 40 HEAB C[C@@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)Nc1ccccc1F 7977929 VWBNJQSLICWUHN-SECBINFHSA-N 400.815 2.311 0 40 HEAB Cc1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1S(N)(=O)=O 8111102 YVPVFJHTORVMJB-UHFFFAOYSA-N 405.295 2.206 0 40 HEAB O=C(CN1C(=O)C(=O)N(Cc2ccco2)C1=O)N1CCC(Cc2ccccc2)CC1 8133296 GYNTWJRKFBZDES-UHFFFAOYSA-N 409.442 2.052 0 40 HEAB COc1ccc(N2C(=S)N(Cc3ccccc3)[C@H]3[C@H]4OC(=O)[C@H](C[C@H]4O)[C@H]32)cc1 8253654 ACEGUGPRYMLXEA-WAPOTWQKSA-N 410.495 2.346 0 40 HEAB biogenic,in-vitro COCCN(CCOC)C(=O)Cn1cnc2scc(-c3ccccc3)c2c1=O 8988044 SYRZSQRKSCGGCF-UHFFFAOYSA-N 401.488 2.246 0 40 HEAB CCOC(=O)c1sc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(=O)n2c1C 9319606 ZOJDCOJBXXIBGB-UHFFFAOYSA-N 408.457 2.083 0 40 HEAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCCSc1ccccc1 9738043 RIBNCAZPGNEDHS-CQSZACIVSA-N 403.529 2.412 0 40 HEAB CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccnc2OCC)c(=O)[nH]c1=O 10027463 AGTFENGTMYOIDS-UHFFFAOYSA-N 403.483 2.015 0 40 HEAB CC[C@@H](Cn1ncc2ccccc2c1=O)NC(=O)Cn1nc(C)c2ccccc2c1=O 12141953 IHKDNHPVSFSKTC-KRWDZBQOSA-N 417.469 2.010 0 40 HEAB CC(C)NC(=O)NC(=O)CSc1nnc(N2CCCCC2)n1Cc1ccco1 12215472 GATAACOYNNOPKD-UHFFFAOYSA-N 406.512 2.236 0 40 HEAB O=C(CSc1ncn(-c2ccccc2)n1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 12268359 QTSVFWZIHBIIOU-QGZVFWFLSA-N 420.560 2.318 0 40 HEAB Cc1nnc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)n2C)s1 12843480 VVBLMQXBLXXIEE-MRVPVSSYSA-N 404.477 2.490 0 40 HEAB CCOc1ccc(C(=O)CCC(=O)NCc2ccccc2CS(=O)(=O)NC)cc1 12893478 AYUKQOJEJNRVQZ-UHFFFAOYSA-N 418.515 2.414 0 40 HEAB C[C@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 13040305 FLKSSNCGXCXZMH-MAUKXSAKSA-N 413.971 2.341 0 40 HEAB CCOC(=O)c1ccc(-n2nnnc2[C@H](c2ccc(F)cc2)N2CCOCC2)cc1 13944081 XAQHLJTWHBIKNY-IBGZPJMESA-N 411.437 2.400 0 40 HEAB COC(=O)[C@@H](CSCc1ccccc1)NC(=O)COC(=O)Cc1ccccc1 13945140 MSXDEQHRWAXVOQ-GOSISDBHSA-N 401.484 2.364 0 40 HEAB COc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc(Cl)c1OCC(N)=O 14218284 LGIVGMUTGOUXGM-UHFFFAOYSA-N 419.865 2.302 0 40 HEAB Cc1cc(C(C)(C)C)ccc1OC[C@H](O)CN1CCN(C(=O)[C@@H]2CCCO2)CC1 14242242 MCEMAWAGZIJWCD-CTNGQTDRSA-N 404.551 2.355 0 40 HEAB CC(C)C(=O)N1CCc2nc3cc([C@@H]4CCCN(C(=O)C5CC5)C4)nn3c(O)c2C1 19085971 OQECZMAHMNJJDJ-OAHLLOKOSA-N 411.506 2.092 0 40 HEAB COc1ccccc1N1C[C@H](NC(=O)[C@H](Nc2nc(C)cc(C)n2)C(C)C)CC1=O 19118804 BXTKTNAUWOOCSS-OXQOHEQNSA-N 411.506 2.460 0 40 HEAB Cc1ccc(-n2ncc(C(=O)[C@@H]3CCN(C(=O)CCCN4CCCC4=O)C3)c2N)cc1 19213159 ALMWCOOWRDIEJC-QGZVFWFLSA-N 423.517 2.197 0 40 HEAB O=C(Cn1nc2c(cc1=O)CCc1nc(N3CCCC3)ncc1-2)Nc1ccc(F)cc1 19335477 DLVYWDBGTSCSOX-UHFFFAOYSA-N 420.448 2.177 0 40 HEAB CCN1CCN(C2CCN(C(=O)CCc3nc(-c4cccs4)no3)CC2)CC1 19528127 IYXDUNYEZZMONK-UHFFFAOYSA-N 403.552 2.359 0 40 HEAB CC(C)CN1CCC(N2C(=O)NC3(CCN(C(=O)c4ccccc4)CC3)C2=O)CC1 19699410 GAARGWNPYIVKCC-UHFFFAOYSA-N 412.534 2.334 0 40 HEAB CN(C)[C@H](CNC(=O)C(=O)Nc1ccc2c(c1)OCCO2)c1cn(C)c2ccccc12 21698460 AOMAHCRGXXZZBW-LJQANCHMSA-N 422.485 2.307 0 40 HEAB COc1cc(C(=O)N2CCc3ccccc3C2)c(N(C)S(C)(=O)=O)cc1OC 22251376 DXMPRZADUXCIBD-UHFFFAOYSA-N 404.488 2.298 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1 23994374 CJPQXCMKLTZLPT-FQEVSTJZSA-N 406.479 2.380 0 40 HEAB CN(C)S(=O)(=O)c1cccc(C(=O)NCc2ccccc2CN2CCCC2)c1 24189717 HHTAUQJUVZTPLP-UHFFFAOYSA-N 401.532 2.463 0 40 HEAB COc1ccc(C(=O)N2CCN(c3ncnc4cc5c(cc34)OCCO5)CC2)cc1 28556225 OOBXTFLOWJDMFO-UHFFFAOYSA-N 406.442 2.372 0 40 HEAB COc1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2C)cc1OC 28606942 FKDAXKXDZBDLTQ-UHFFFAOYSA-N 413.499 2.402 0 40 HEAB O=C(CNC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)NCCc1c[nH]c2ccccc12 32104182 HRQXJLLRPGWEBW-MRXNPFEDSA-N 422.460 2.135 0 40 HEAB CSc1nnnn1-c1cccc(NC(=O)CCN2C(=O)c3ccc(C)cc3C2=O)c1 40074057 ALXJQUVZETUAGX-UHFFFAOYSA-N 422.470 2.317 0 40 HEAB O=C(CNC(=O)c1ccoc1)NN1CCN(C(c2ccccc2)c2ccccc2)CC1 40088870 RQWPFTCQKGLJMS-UHFFFAOYSA-N 418.497 2.448 0 40 HEAB CCCc1c(C(=O)NCc2ccnc(N3CCOCC3)c2)[nH]c(C)c1C(=O)OC 40153877 QNUUMZDSMGLXNU-UHFFFAOYSA-N 400.479 2.224 0 40 HEAB CN(C)S(=O)(=O)c1ccc(CN2C(=O)N[C@](C)(c3ccc(Cl)cc3)C2=O)o1 47313389 URJSNDADGHLHNL-QGZVFWFLSA-N 411.867 2.151 0 40 HEAB CCOC(=O)c1c(C)n[nH]c1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1 48991420 RBWALUFSIFVHDO-UHFFFAOYSA-N 412.899 2.059 0 40 HEAB Cc1cc(=O)c(C(=O)N[C@@H](C)CN2CCOCC2)nn1-c1cccc(C(F)(F)F)c1 58953683 AKYVHXVOZSAIKK-ZDUSSCGKSA-N 424.423 2.010 0 40 HEAB Cc1ccc(C(=O)O)cc1S(=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 85344810 FBVGPCMIYCZXTK-MRXNPFEDSA-N 402.428 2.149 0 40 HEAB O=S(=O)(c1cccc2cccnc12)N1CCCSC[C@H]1CN1CCOCC1 90609255 YAOSKMXQKHLGGQ-QGZVFWFLSA-N 407.561 2.063 0 40 HEAB Cc1ccc(C[C@@H](CNC(=O)Cn2nc(-c3ccccc3)ccc2=O)C(=O)O)cc1 95425421 LMCIMTZZJGZVLN-IBGZPJMESA-N 405.454 2.278 0 40 HEAB CCOC(=O)[C@]12CCCN(C(=O)c3cccs3)C[C@H]1CN(c1ncccn1)C2 96056066 GCXFIZHWZZNOOZ-YWZLYKJASA-N 400.504 2.460 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21)Nc1ccccc1F 101165874 DKVRTVNPDGWUTK-HOTGVXAUSA-N 401.785 2.411 0 40 HEAB COc1ccccc1N1C(=O)C[C@@H](N2CCC(C(N)=O)(C3CCCCC3)CC2)C1=O 101544721 HJGPOFPDCLPVOW-GOSISDBHSA-N 413.518 2.475 0 40 HEAB C[C@@H](C(=O)N1CCN(c2ccccc2)CC1)N(c1ccccc1F)S(C)(=O)=O 113957236 QCRDPNNREZIHBF-INIZCTEOSA-N 405.495 2.329 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)cc1C 195528897 PQCFSLPKFSQNIU-XZKMEQPCSA-N 424.563 2.454 0 40 HEAB CCOc1ccc(CCCNC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)cc1 224803053 IGCPNFQZRVLZIK-UHFFFAOYSA-N 420.531 2.463 0 40 HEAB Cc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)cccc1N(C)S(C)(=O)=O 225014050 YPVIVXLXWDNVDY-UHFFFAOYSA-N 403.504 2.480 0 40 HEAB CC[C@H](C)N1C(=O)[C@@H]2[C@H](CCSC)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O 248239641 NVVBORDBMCXQLB-CDLPNCNMSA-N 405.495 2.098 0 40 HEAB CC(=O)Nc1cccc(C(=O)NCCn2cc(-c3nc(-c4ccsc4)no3)nn2)c1 252505770 VTPVBARROPNZFM-UHFFFAOYSA-N 423.458 2.445 0 40 HEAB COCCNS(=O)(=O)c1ccc(OCC(=O)NC2CCCCC2)c(Cl)c1 408635374 AFKFWUPMQFDAFR-UHFFFAOYSA-N 404.916 2.092 0 40 HEAB COc1cccc(CNC(=O)c2ccccc2NC(=O)C(=O)NCc2ccncc2)c1 408709706 FTNNYACRVJXJFR-UHFFFAOYSA-N 418.453 2.275 0 40 HEAB Cc1cccc(O[C@@H](C)C(=O)N2CCN(Cc3cc(=O)n4cc(C)ccc4n3)CC2)c1 532895660 YVLXCTGMEXBHKH-IBGZPJMESA-N 420.513 2.423 0 40 HEAB O=S(=O)(NCc1nc(C2CCOCC2)no1)c1ccccc1Br 575615549 DTUWSBALNSIWAZ-UHFFFAOYSA-N 402.270 2.205 0 40 HEAB NC(=O)C1CCN(c2nnc(C3CCCC3)n2CCC(=O)N2CCCCCC2)CC1 1620363765 DXSCKAOZHXHOKL-UHFFFAOYSA-N 416.570 2.430 0 40 HEAB CCOc1cc(C2C(C(=O)OC)=CN(C[C@@H]3CCCO3)C=C2C(=O)OC)ccc1O 729537 NZVMZTJZEPCQRB-HNNXBMFYSA-N 417.458 2.483 0 40 HEAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)NCCc1ccc(F)cc1 2627996 SZZWGNWDPLUALE-LJQANCHMSA-N 408.433 2.129 0 40 HEAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)cc1 2723489 MHKGJTRSKWGCKG-UHFFFAOYSA-N 402.432 2.248 0 40 HEAB CS(=O)(=O)Nc1cccc(C(=O)OCc2nc3ccc(Cl)cc3n2CCO)c1 3435008 XIHAECRZLFBNSW-UHFFFAOYSA-N 423.878 2.411 0 40 HEAB COC(=O)c1ccccc1NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OC)c(C)c1 4778298 HIJLZPSAMDMVLZ-CYBMUJFWSA-N 406.460 2.096 0 40 HEAB COc1ccc(C(=O)NCCCn2ccnc2)cc1S(=O)(=O)NC1CCCCC1 8017462 RSQOSHGGBSMUJR-UHFFFAOYSA-N 420.535 2.323 0 40 HEAB O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCOCC1)c1ccc(C(F)(F)F)cc1 8635544 PRFLOALXNZHYJN-JENIJYKNSA-N 411.468 2.478 0 40 HEAB biogenic,in-vitro CCc1cccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)c1 9001544 RWMZZAYTJNDUBH-UHFFFAOYSA-N 415.453 2.203 0 40 HEAB Cc1ccc(CNC(=O)C(=O)Nc2cc(C)nn2-c2nc(O)cc(C(C)C)n2)cc1 9038484 XNXPXHSZCSIELX-UHFFFAOYSA-N 408.462 2.363 0 40 HEAB CCOc1cc(N2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)nc(C)n1 11613241 WNZUADPTKFVGGO-UHFFFAOYSA-N 406.508 2.012 0 40 HEAB C[C@H](OC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1)C(=O)NC(N)=O 11701356 FSMWHIQOKFWYTG-NSHDSACASA-N 419.434 2.297 0 40 HEAB O=C(c1ccccc1F)N1CC=CC[C@@]2(C(=O)N[C@@H]3CCS(=O)(=O)C3)CCC[C@@H]12 12183479 IBVBPUUYMNXJBO-FQELHTAISA-N 420.506 2.070 0 40 HEAB Cn1ccnc1[C@@H](NC(=O)CCN1C(=O)c2ccccc2C1=O)c1ccc(F)cc1 12627594 NKHGXEJWSFQZEL-IBGZPJMESA-N 406.417 2.451 0 40 HEAB COc1ccc(-c2nc(CN3CCN(S(=O)(=O)N4CCCC4)CC3)cs2)cc1 12782625 ZZXRTJPFMJLZQP-UHFFFAOYSA-N 422.576 2.277 0 40 HEAB CCCCc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1 12849770 WXGQVZWIDOGEFG-UHFFFAOYSA-N 415.515 2.402 0 40 HEAB COC1=C(C(=O)N2CCOCC2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21 13625191 JUJFOYBUBZLBBR-UHFFFAOYSA-N 414.483 2.065 0 40 HEAB COc1cc2cc(C(=O)NCCC(=O)Nc3nccs3)n(C)c2c(OC)c1OC 13688517 KREIVZVIESNMDM-UHFFFAOYSA-N 418.475 2.419 0 40 HEAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccccc1 13739352 ZRDPWRRRZUNYOL-ITICKHJUSA-N 420.490 2.417 0 40 HEAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(C(N)=O)cc3)C2=O)cc1 14109591 GRHLCLSVSPYBIB-QFIPXVFZSA-N 408.458 2.315 0 40 HEAB Cc1ccc([C@@](O)(CC(=O)N[C@H](C)c2cccc(S(N)(=O)=O)c2)C(F)(F)F)o1 14241814 DHCFDHCQFRFPNS-BZNIZROVSA-N 420.409 2.253 0 40 HEAB Cc1ccccc1-c1noc([C@@H]2CN(S(=O)(=O)CCc3ccncc3)CCO2)n1 19237520 XDEDTAASXFVNNF-SFHVURJKSA-N 414.487 2.386 0 40 HEAB CCn1cc(-c2cc(C(=O)NCCC(=O)N3CCOCC3)c3ccccc3n2)cn1 19525114 UARIDIWVWJVVFF-UHFFFAOYSA-N 407.474 2.097 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)Nc2ccc([C@H]3CCc4nncn4C3)cc2)CC1 19699150 AZXIRJHVAPZZNA-KRWDZBQOSA-N 417.535 2.008 0 40 HEAB CC1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(F)c(F)c2)CC(=O)N3)CC1 22610313 MELALAOWNZIEGG-LBPRGKRZSA-N 417.416 2.349 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)C1 22784167 RFZGAVDCFVHSAJ-FGTMMUONSA-N 404.530 2.275 0 40 HEAB C[C@H]1CN(S(=O)(=O)CCNC(=O)CCCc2c[nH]c3ccccc23)C[C@@H](C)O1 29188794 NCOUGDZIJHNJKJ-IYBDPMFKSA-N 407.536 2.046 0 40 HEAB CCOc1ccc(N2C(=O)CN(Cc3ccccc3F)[C@H]3CS(=O)(=O)C[C@H]32)cc1 31773784 DMHNJIURDUNRDN-VQTJNVASSA-N 418.490 2.239 0 40 HEAB O=C(CNC(=O)c1ccc(Br)o1)Nc1ccc(C(=O)NC2CC2)cc1 32902845 BLQYRWHWLWTVSS-UHFFFAOYSA-N 406.236 2.303 0 40 HEAB CNC(=O)NC(=O)[C@H](C)Sc1nnc(N2CCC[C@H](C)C2)n1Cc1ccco1 34797428 DRDXPGXYIPXWQY-STQMWFEESA-N 406.512 2.092 0 40 HEAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2CCCN21 34869616 OASZSDRWHDSHDS-CROMWVBPSA-N 421.428 2.266 0 40 HEAB Cc1c(C(=O)Nc2ccc(C(N)=O)cc2)sc2ncn(C[C@H]3CCCO3)c(=O)c12 35673343 KVFIMOZHRWGOGP-CQSZACIVSA-N 412.471 2.297 0 40 HEAB COc1ccc(CC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(OC)c1 36448899 IJMZQDGSTZQGEH-UHFFFAOYSA-N 415.465 2.168 0 40 HEAB CCCn1nc(C(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)ccc1=O 40121989 JDSUBXGJSDUBGK-UHFFFAOYSA-N 422.407 2.270 0 40 HEAB CCCCN1CCCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)N(CC)CC)cn1C 58155754 SNCUYUUHOFLXIJ-QGZVFWFLSA-N 412.600 2.440 0 40 HEAB CN1CCN(Cc2ccccc2CNC(=O)NC[C@@H](O)c2ccc(F)cc2F)CC1 58168306 BYMNEDRLAOGHJP-OAQYLSRUSA-N 418.488 2.245 0 40 HEAB CCOC(=O)[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H](C)C2)c1 58440875 FCJRLWIEYAIVAC-QWHCGFSZSA-N 416.927 2.442 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)N[C@@H](CC(=O)O)c2ccc(Cl)c(F)c2)c1 95464058 AIWJKEPXAGBXCQ-HNNXBMFYSA-N 414.842 2.333 0 40 HEAB O=C(c1cnccn1)N1CC[C@@H]2CN(Cc3cccc(Cl)c3)S(=O)(=O)[C@@H]2CC1 96145432 GVMSBLAQMJNUGL-CRAIPNDOSA-N 420.922 2.196 0 40 HEAB Cc1ccc(C2=NN(C(=O)CN(C)[C@H]3CCS(=O)(=O)C3)[C@@H](c3ccco3)C2)cc1 103296118 OIBWJJONRQIOTC-PKOBYXMFSA-N 415.515 2.385 0 40 HEAB CC(=O)c1cccc(N(CC(=O)NCCOc2ccccc2C)S(C)(=O)=O)c1 223877476 URDZHKYWJNWXRZ-UHFFFAOYSA-N 404.488 2.159 0 40 HEAB Cc1cc(C)cc(OCCNC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)c1 224111131 ZTMFVTSMQVMGAX-UHFFFAOYSA-N 408.495 2.399 0 40 HEAB Cc1cc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)nc(N2CCOCC2)n1 224232689 GMHYSYCXJQTIMG-UHFFFAOYSA-N 416.425 2.119 0 40 HEAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCC1)Cc1ccccc1 224803105 WANPYMWTJIVUDZ-UHFFFAOYSA-N 415.559 2.360 0 40 HEAB Cc1ccc(N(C)CCNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 225091458 BNIPDUCULNCLSI-UHFFFAOYSA-N 401.488 2.063 0 40 HEAB C[C@@]1(O)CCN(S(C)(=O)=O)[C@@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 604383336 WYSVYAQBKUUBGY-CMKODMSKSA-N 406.479 2.082 0 40 HEAB biogenic,in-vitro COCC(=O)N[C@H]1[C@H](c2cccs2)N(C(=O)c2ccc(OC)cc2)CC[C@@]1(C)O 604383337 XBIOUYYXSJHZFD-IRFCIJBXSA-N 418.515 2.226 0 40 HEAB biogenic,in-vitro CNC(=O)[C@H]1CN(Cc2ccccc2)CCN1C(=O)c1cccc(Cn2ccnc2)c1 1848352663 DEZQKOBOUVVJOB-JOCHJYFZSA-N 417.513 2.004 0 40 HEAB CCOC(=O)C1CCN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)CC1 793283 GKJBNQMUAXRTOY-UHFFFAOYSA-N 416.927 2.216 0 40 HEAB CC(C)C[C@H](NC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccco1)C(=O)O 2949540 HJCORYKWVGYNRM-MZLJFPOFSA-N 414.414 2.395 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)CSc1ncc(C(=O)OCC)c(N)n1 4093179 CRPXWMYEKXYXIE-UHFFFAOYSA-N 404.448 2.143 0 40 HEAB CCCCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(C)c2)CC1 4316500 RHNADGIDIZOAHT-UHFFFAOYSA-N 424.549 2.092 0 40 HEAB O=C(Cn1cnc2c(nnn2-c2cccc(F)c2)c1=O)N1CCCc2ccccc21 4341792 RLROIVKZASVZHQ-UHFFFAOYSA-N 404.405 2.096 0 40 HEAB CC(C)CN(C(=O)COc1ccc(Br)cc1)[C@H]1CCS(=O)(=O)C1 4504958 VERXFEBICRSZEE-AWEZNQCLSA-N 404.326 2.500 0 40 HEAB Nn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1cccs1 5474099 CDBPEKNLBARENY-OAHLLOKOSA-N 401.517 2.413 0 40 HEAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)NC[C@H]1CCCO1 7361700 GUVDJMAIEYBVSC-QGZVFWFLSA-N 404.488 2.470 0 40 HEAB O=C(COC(=O)[C@H](Sc1ccccc1)c1ccccc1)N[C@H]1CCS(=O)(=O)C1 7707053 DXYOJXHNZMUQKS-QFBILLFUSA-N 419.524 2.367 0 40 HEAB CSCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@H]12 8296736 KTUUKEYOTGGETE-YOEHRIQHSA-N 401.513 2.430 0 40 HEAB biogenic,in-vitro O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1N1CCOCC1 8390663 UPYKYBFGLWLJQJ-UHFFFAOYSA-N 400.479 2.107 0 40 HEAB C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12 8739213 FQRLMLBNFOIULT-MRXNPFEDSA-N 423.561 2.489 0 40 HEAB CCOc1ccccc1NS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1C 11858090 DCQQTSVHMCGMDH-UHFFFAOYSA-N 424.500 2.261 0 40 HEAB Cc1cccc(CC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)c1 12071610 KCTJRFSCFRVCOC-UHFFFAOYSA-N 419.460 2.448 0 40 HEAB CCOc1ccccc1N[C@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12632337 LCKFXOJACCLZFP-QGZVFWFLSA-N 417.531 2.419 0 40 HEAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)[C@@H](C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 12751000 ONISQUICCATLFT-OLUCIUBSSA-N 412.442 2.099 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)Nc1cccc(NC(C)=O)c1 13581076 WYYAWUNKICDMTI-UHFFFAOYSA-N 409.439 2.052 0 40 HEAB CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1C[C@H](C)O[C@H](C)C1)OCO3 13661438 JQUWQWDHVMEBRJ-TXEJJXNPSA-N 403.435 2.121 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3)CC2)c1 14170001 KYDVBMRKFFNMBE-UHFFFAOYSA-N 405.476 2.242 0 40 HEAB COc1ccccc1C1(CNC(=O)CN2C(=O)c3ccccc3C2=O)CCOCC1 16970304 UUKFICUEEMUZAK-UHFFFAOYSA-N 408.454 2.156 0 40 HEAB CCS(=O)(=O)N1CCC[C@@](Cc2cc(-c3ccccc3)no2)(C(=O)N(C)C)C1 19520295 LDHZZLSNSJLVAZ-FQEVSTJZSA-N 405.520 2.404 0 40 HEAB NC(=O)c1ccc(-c2nccnc2[C@@H]2CN(C(=O)COc3ccccc3)CCO2)cc1 19693218 RPVZYTCVBRFPFL-IBGZPJMESA-N 418.453 2.221 0 40 HEAB CCc1nc2ccc(C(=O)NC3CCN(S(=O)(=O)CC)CC3)cc2nc1CC 22880758 ZELFUTQSGHGWHG-UHFFFAOYSA-N 404.536 2.299 0 40 HEAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)N(CC(=O)O)C(=O)CO3)c(Cl)c1 22990111 GEECBIDCBNWWDM-UHFFFAOYSA-N 410.835 2.259 0 40 HEAB O=C(NCC1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccc2c(c1)OCCO2 23127430 WTVMWXKFWWUYGP-UHFFFAOYSA-N 409.486 2.425 0 40 HEAB CCOc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 23233669 NSHHNCULTJKREY-UHFFFAOYSA-N 406.490 2.327 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(CCOc3ccccc3C)CC2)cc1OC 24115510 GVRKMSXEXJJLNN-UHFFFAOYSA-N 420.531 2.398 0 40 HEAB C[C@H]1CN(S(=O)(=O)CCNC(=O)C2(c3cccc(Cl)c3)CCC2)C[C@H](C)O1 29185625 KEWWZAQFWLXLDT-GJZGRUSLSA-N 414.955 2.317 0 40 HEAB CN(CC(=O)NCc1ccc(N2CCCC2)nc1)S(=O)(=O)c1ccc(Cl)cc1 30299433 DFIDZZKXAYQJAD-UHFFFAOYSA-N 422.938 2.272 0 40 HEAB CCN(CC)CCN(CC(C)C)C(=O)Cn1c(=O)n(CC)c(=O)c2ccccc21 32915655 VDALRBNDCZTNLT-UHFFFAOYSA-N 402.539 2.010 0 40 HEAB CC1=C[C@@H](CNS(C)(=O)=O)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 35442812 TWPUWTBJFJDLSL-JYJNAYRXSA-N 407.540 2.416 0 40 HEAB biogenic,in-vitro COc1cccc(CNC(=O)CN2Cc3ccccc3C[C@H]2C(=O)N2CCCC2)c1 40120332 PGLQTUVIZSVYHN-QFIPXVFZSA-N 407.514 2.361 0 40 HEAB O=C(Cn1cc(Br)ccc1=O)N1CCCN(Cc2ccccc2)CC1 46028595 VWIMCHKLRYYLBU-UHFFFAOYSA-N 404.308 2.345 0 40 HEAB COc1cccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccccc5)no4)[C@H]3C2=O)c1 49002680 KNFLEZATTADFON-DLBZAZTESA-N 404.386 2.239 0 40 HEAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NCCC(C)C)c2=O)c1 57426824 CEWYWNIVWOTAOR-UHFFFAOYSA-N 415.515 2.444 0 40 HEAB COc1ccc(COCc2cccc(NC(=O)N3CC[C@H](S(N)(=O)=O)C3)c2)cc1 83947395 RHJDRTIWKZTETA-IBGZPJMESA-N 419.503 2.307 0 40 HEAB Cn1cc(CN2CCCN(C(=O)Nc3ccc(N4CCOCC4)c(F)c3)CC2)cn1 84318483 SNEKCNVXYQDXKJ-UHFFFAOYSA-N 416.501 2.136 0 40 HEAB O=C(CCC(=O)N1CCN(c2ccccn2)CC1)NCc1cc(-c2ccccc2)on1 95421086 ITDWJEUYUJBKNC-UHFFFAOYSA-N 419.485 2.482 0 40 HEAB CN1CCOc2ccc(NC(=O)c3ccccc3S(=O)(=O)C(F)F)cc2C1=O 96098402 HQZKEXDUUXLQAW-UHFFFAOYSA-N 410.398 2.400 0 40 HEAB COCCN1[C@H]2CCN(Cc3ccccn3)CC[C@@H]2Oc2ccccc2S1(=O)=O 96145799 IRRRLZDXGRCKGL-OALUTQOASA-N 417.531 2.144 0 40 HEAB O=C(Nc1cccnc1)c1ncn2c1CN(CC1CC1)S(=O)(=O)c1ccccc1-2 96266197 FQYYVECBRRJVPI-UHFFFAOYSA-N 409.471 2.434 0 40 HEAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 100517912 JDKNTCHPCSEBHB-KOTFVYEZSA-N 400.434 2.310 0 40 HEAB COc1ccccc1/C=c1\sc2n(c1=O)[C@H]1c3ccccc3O[C@](C)(N=2)[C@H]1C(C)=O 100895687 SXRYTOOFMQJHOE-JUDJXVQYSA-N 420.490 2.284 0 40 HEAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCN(C)C)cc1OC 223057988 CMWBCORPMHWSDY-VKAVYKQESA-N 401.463 2.136 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(F)cc1 223623715 PSAJWSHKFMOVFP-UHFFFAOYSA-N 422.478 2.427 0 40 HEAB Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1 224495204 NDRKQTNHYFREHU-UHFFFAOYSA-N 418.515 2.133 0 40 HEAB O=C(NCc1nc(-c2ccccc2)no1)c1ccc(S(=O)(=O)N2CCCC2)cc1 225572228 RYVYFWJNVHRESB-UHFFFAOYSA-N 412.471 2.451 0 40 HEAB CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCN1Cc2cc(F)ccc2OCC1=O 238861552 KTYCAYUJFIUJKJ-INIZCTEOSA-N 421.469 2.062 0 40 HEAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2C=CC=NN21 253486978 BUWQZFHYJRCEMK-QLIIJSOBSA-N 415.405 2.012 0 40 HEAB Cc1nn(C)cc1C(=O)N1CCO[C@H](c2cc(CCOc3ccc(F)cc3)[nH]n2)C1 257263721 LRDSSEXAIORJNW-FQEVSTJZSA-N 413.453 2.426 0 40 HEAB C[C@H](C(=O)OCC(=O)Nc1cccc(Cl)c1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408651810 BGGKAUWHUWNTCU-XJSUSFSXSA-N 402.834 2.017 0 40 HEAB COc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)c(OC)c1 409201520 LWAQHMYTDQBYMG-XTIFCCNPSA-N 406.460 2.035 0 40 HEAB Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@H]1CCc2ccccc2C1 503488075 OFLRATZVTFKTDY-SFHVURJKSA-N 401.532 2.487 0 40 HEAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCn1cccn1 524733340 IWKUZCNRSOJTAO-OAQYLSRUSA-N 415.453 2.204 0 40 HEAB O=C1NC2(CCN(C(=O)c3cc(C4CC4)on3)CC2)[C@H]2CN(Cc3ccccc3)C[C@@H]12 585106242 HUPZTTWSPSBWMG-MOPGFXCFSA-N 420.513 2.405 0 40 HEAB Cc1cc(Nc2cnccn2)nc([C@@H]2CCCCN2CC(=O)Nc2ccn(C)n2)n1 1615131746 YVRAJQLEVIUIOY-HNNXBMFYSA-N 407.482 2.218 0 40 HEAB Cc1cc2n(n1)C1(CCN(S(=O)(=O)c3cccc(Cl)c3)CC1)CC(=O)N2C 1772596211 WBOLICOXBGCZKJ-UHFFFAOYSA-N 408.911 2.391 0 40 HEAB Cc1n[nH]c(C)c1S(=O)(=O)N1CC(n2nc(-c3ccc(Cl)cc3)ccc2=O)C1 1775973808 GHMUOPVZLMRJRE-UHFFFAOYSA-N 419.894 2.149 0 40 HEAB CCn1cc(S(=O)(=O)N2C[C@H]3CCC[C@]3(COc3ncnc(C)c3C)C2)nc1C 1888901115 PBOKUZNEUXBAHJ-YLJYHZDGSA-N 419.551 2.488 0 40 HEAB NS(=O)(=O)c1ccc(N[C@@H](NC(=O)c2cccs2)C(=O)c2ccccc2)cc1 2682748 WJLBTZBYMAHIBJ-SFHVURJKSA-N 415.496 2.446 0 40 HEAB Cn1c(=O)c2c(SCCN3CCCC3)nc(C3CCCCC3)nc2n(C)c1=O 4341295 NKNATUNQPPTFPU-UHFFFAOYSA-N 403.552 2.263 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H]3CCCO3)CC2)cc1C 4502488 QHOLNNHYHOCMDQ-KRWDZBQOSA-N 410.536 2.090 0 40 HEAB CCCCCNC(=O)CCCCCn1c(=O)[nH]c2cc(C(=O)OC)ccc2c1=O 4591376 OJFHNXMXMBUAMN-UHFFFAOYSA-N 403.479 2.343 0 40 HEAB O=C(NCc1ccccn1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1 4766485 BIJXBLFFIHNSQW-UHFFFAOYSA-N 400.438 2.258 0 40 HEAB COc1ccc(CNC(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1 5143887 UXKGQSRYJJGCDQ-UHFFFAOYSA-N 419.532 2.261 0 40 HEAB C[C@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)N1CCCC1 5872721 GWMMKJOREDIAPK-AWEZNQCLSA-N 419.503 2.336 0 40 HEAB O=C(Nc1ccccc1N1CCOCC1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 6589351 UQZVGBXHUVBASW-MRXNPFEDSA-N 423.469 2.286 0 40 HEAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(O)c2)N1[C@@H]1CCS(=O)(=O)C1 8917281 YNQWMAQDSYXNQF-FZKQIMNGSA-N 411.435 2.231 0 40 HEAB NC(=O)CSc1ccccc1NC(=O)CSc1nnnn1Cc1cccs1 9479635 OENUFQLVVNGPIW-UHFFFAOYSA-N 420.545 2.091 0 40 HEAB COc1ccc([C@@]2(C)NC(=O)N([C@@H](C)C(=O)NCc3ccccc3)C2=O)cc1OC 9515097 ADOCKBIMVPMKLS-RCDICMHDSA-N 411.458 2.176 0 40 HEAB CCOC(=O)[C@]1(C[C@@H]2CC(c3ccc(F)cc3)=NO2)CCCN(S(C)(=O)=O)C1 12156699 VBILRADIRNOCLO-LPHOPBHVSA-N 412.483 2.314 0 40 HEAB O=C(CN1C(=O)COc2ccccc21)NCC(=O)Nc1cc(Cl)ccc1Cl 12781280 UBTJEVVYBHUSCP-UHFFFAOYSA-N 408.241 2.474 0 40 HEAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cccc(C)c2C)c(=O)[nH]c1=O 12799110 GXQDCQSCQYDIRP-UHFFFAOYSA-N 422.485 2.229 0 40 HEAB CSc1ccc(CN(C)C(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1 12805414 VBDBOUMEHTWBCG-UHFFFAOYSA-N 403.529 2.496 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cc1csc(N2CCCC2=O)n1 18081618 LRVABOLYXJAFEG-UHFFFAOYSA-N 419.459 2.255 0 40 HEAB CCN1CCN([C@@H](c2ccccc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1 19528062 MEAANEKLVHGUIE-NRFANRHFSA-N 406.490 2.177 0 40 HEAB CC1=NN(CCC(=O)N[C@@H]2CCc3ccc(S(=O)(=O)NC4CCCC4)cc32)CC1 19749523 RGRWXVYGOJVTHK-HXUWFJFHSA-N 418.563 2.483 0 40 HEAB COCCNC(=O)CNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1OC 22277551 KRAMYXUISDGWSO-UHFFFAOYSA-N 408.458 2.040 0 40 HEAB Cc1cccc(CC(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c1 23134784 OUCWFGCNNSOAIA-UHFFFAOYSA-N 412.444 2.136 0 40 HEAB O=C(COc1ccccc1F)OCC(=O)N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1 32910255 AEXFWIOFFUGSDO-INIZCTEOSA-N 419.430 2.092 0 40 HEAB O=C(COC(=O)[C@H]1CCCN(C(=O)N2CCCC2)C1)Nc1cccc2nsnc12 32922230 GGOPSSHEWLFFKR-ZDUSSCGKSA-N 417.491 2.101 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)NC(=O)c2ccoc2)ccc1C 48251456 UJNXOABOTYCNRL-CQSZACIVSA-N 407.492 2.376 0 40 HEAB COc1ccc(CCNC(=O)c2ccc3c(=O)n4c(nc3c2)SCC4)cc1OC 49403672 HRNMPHYKOAMRAI-UHFFFAOYSA-N 411.483 2.492 0 40 HEAB Cc1ccc(-n2cc(C(=O)N3CCC(NC(=O)c4ccncc4)CC3)nn2)cc1C 49406349 LDRHVFZZKRSRNZ-UHFFFAOYSA-N 404.474 2.314 0 40 HEAB C[C@@H](CC[S@@](C)=O)NC(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1 79095868 JXYUCMJNUZJJAV-SXBQZSJRSA-N 401.554 2.140 0 40 HEAB C[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(=O)Cc1csc(N2CCNC2=O)n1 95458828 YEUIDQFPDHUOEL-STQMWFEESA-N 423.539 2.072 0 40 HEAB CC(=O)Nc1ccc2c(c1)nc1n2[C@@H](CNS(=O)(=O)c2ccccc2)COC1 96112489 RUIUBTZKQXVVCE-HNNXBMFYSA-N 400.460 2.045 0 40 HEAB biogenic,in-vitro C[C@H](OC(=O)[C@@H]1CC(=O)N(c2cn[nH]c2)C1)[C@@H]1CCCCN1C(=O)OC(C)(C)C 97164843 IPVHTTMOOXCWFT-LZWOXQAQSA-N 406.483 2.484 0 40 HEAB CCN1CCN(Cc2ccc(NC(=O)[C@H]3CC(=O)N(CC(F)(F)F)C3)cc2)CC1 107589948 CLZNBGHYMTXBOZ-INIZCTEOSA-N 412.456 2.173 0 40 HEAB NC(=O)C[C@H]1CN(C(=O)CN2CCCCCC2=O)CC[C@@H]1Oc1cccc(Cl)c1 257313801 UUELGGIAHGTMRL-YJBOKZPZSA-N 421.925 2.214 0 40 HEAB Cc1cc(C)cc(CN2CC[C@@]3(C2)Cn2c(nn(C4CCCC4)c(=O)c2=O)CO3)c1 306128725 HJBJGFOJLZALIO-HSZRJFAPSA-N 410.518 2.312 0 40 HEAB COc1ccc(CNC(=O)[C@@H](C)NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 408556843 DUVQZKLIPIGXMB-GFCCVEGCSA-N 412.895 2.340 0 40 HEAB Cc1cc2c(cc1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)N(C)S(=O)(=O)N2C 575613850 WOXSUYSDAPJMNR-AWEZNQCLSA-N 424.523 2.464 0 40 HEAB CS(=O)(=O)C[C@@H]1CCCN(C(=O)[C@H]2CC(=O)N(c3ccc(Cl)c(F)c3)C2)C1 583986044 JONZKMNWJBZRAZ-OLZOCXBDSA-N 416.902 2.115 0 40 HEAB O=C(NCCn1c(O)nc2ccccc21)c1c[nH]nc1-c1ccc2c(c1)OCCO2 674606504 ZAVVJHSUNPWDHY-UHFFFAOYSA-N 405.414 2.333 0 40 HEAB O=C(NCCc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 687779 UJAYBHQEBZNWRO-UHFFFAOYSA-N 408.907 2.333 0 40 HEAB O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC[C@]2(O)CCCC[C@H]2C1 2444010 OTQBTSQJTSZRGF-LAUBAEHRSA-N 424.538 2.380 0 40 HEAB CC(=O)c1cccc(NC(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c1 3220122 VEFOUDUCFXLIPT-UHFFFAOYSA-N 418.471 2.000 0 40 HEAB O=C(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 3355091 OVLSRMSDMVCGSF-MDWZMJQESA-N 400.456 2.174 0 40 HEAB CCOC(=O)c1cccc(NC(=O)CSc2ncc(C(=O)OCC)c(N)n2)c1 4126228 MQZMSJQLMKJWOW-UHFFFAOYSA-N 404.448 2.143 0 40 HEAB Cc1ccc(N2C[C@H](NC(=O)N3CCN(C(=O)c4ccco4)CC3)CC2=O)cc1C 4373177 MYZDJOCSQOTXII-QGZVFWFLSA-N 410.474 2.169 0 40 HEAB COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccco3)c2=O)cc1 4905484 NXLDDFOBQGIXEU-UHFFFAOYSA-N 405.410 2.070 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(Cl)cc4)[C@H]3C2=O)cc1 4992509 SXYCKERZUGOHDE-IAGOWNOFSA-N 413.821 2.281 0 40 HEAB C[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 6542722 SSHTUNBPVFPNPK-DSZLRUIBSA-N 416.927 2.474 0 40 HEAB C[C@H](NC(=O)c1ccc(OC[C@H]2CCCO2)cc1)c1ccc(S(N)(=O)=O)cc1 6560401 KKAFKXSMWIXNPG-KBXCAEBGSA-N 404.488 2.383 0 40 HEAB Cc1cc(C)n(-c2nnc(SCC(=O)Nc3ccccc3OC(F)F)n2N)n1 7530442 UYWVJTBPDQHTKZ-UHFFFAOYSA-N 409.422 2.127 0 40 HEAB O=C(NCCCn1ccnc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 8135077 ZXPLQKUBICDLDY-UHFFFAOYSA-N 410.499 2.455 0 40 HEAB O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)cc1)N1CCCC1 8163139 LUGDMTIBSMUQJK-UHFFFAOYSA-N 421.544 2.219 0 40 HEAB Cc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1S(=O)(=O)N1CCCC1 8754879 XUKQTMPNEVDONG-UHFFFAOYSA-N 403.913 2.175 0 40 HEAB COc1ccc(Br)cc1CN(C)C(=O)CCN1C(=O)NC(C)(C)C1=O 8982906 PAHFPOSSGAFGHH-UHFFFAOYSA-N 412.284 2.137 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCCc1ccc2c(c1)OCCO2 9778296 DWBLCZVXTCGICN-GOSISDBHSA-N 424.544 2.181 0 40 HEAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(F)cc2)n2nnnc2N1 10232232 PWLNDEGANWLXHH-MRXNPFEDSA-N 424.348 2.045 0 40 HEAB COc1ccccc1[C@H](NS(=O)(=O)c1ccc(C(=O)O)cc1)c1nccn1C 12507786 LPFXDDLTPKZVPA-KRWDZBQOSA-N 401.444 2.195 0 40 HEAB CCNC(=O)COC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 12511622 PRVSFNRIVAYFSB-UHFFFAOYSA-N 413.883 2.114 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1 12805269 YIKRZSFYICRVCP-UHFFFAOYSA-N 415.515 2.086 0 40 HEAB O=C(N[C@H](Cc1ccccc1)C(=O)NCc1nnc2ccccn12)c1cccs1 14128727 PHZHDBRBFDTUAR-MRXNPFEDSA-N 405.483 2.448 0 40 HEAB Cc1c(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)[C@H](C)CCc3ccco3)C2)cnn1C 17093224 FIVLMKMVWVZIEZ-NVXWUHKLSA-N 422.551 2.202 0 40 HEAB O=C(CN1C(=O)N2CCN=C2c2cnn(-c3ccccc3)c21)NCc1ccccc1F 19374504 LYAZTQLVMGZSFN-UHFFFAOYSA-N 418.432 2.330 0 40 HEAB O=C(COC[C@@H]1CCCCO1)N1CCC[C@@H]([C@@H]2C[C@H](C(F)F)n3ncnc3N2)C1 19406994 UZGIFPAJTDJYKP-FXUDXRNXSA-N 413.469 2.093 0 40 HEAB C[C@H]1CN(CC(=O)Nc2ccc([C@@H]3NC(=O)c4cccnc4N3C)cc2)C[C@@H](C)O1 19497468 FVTSNDUGBJDVKF-QEEYODRMSA-N 409.490 2.008 0 40 HEAB CC(C)C(=O)N1Cc2cn(C)nc2[C@@H](C(=O)NCCc2c[nH]c3ccc(F)cc23)C1 19701255 WYMYCDIJQZFMIW-SFHVURJKSA-N 411.481 2.481 0 40 HEAB Cc1cc(C(F)F)n2ncc(C(=O)NC[C@@H](c3cccnc3)N3CCOCC3)c2n1 19714909 JYWBWIOOSVTMLE-KRWDZBQOSA-N 416.432 2.174 0 40 HEAB CNc1cc(CN(C)C(C)=O)nc([C@@H]2CCCN2C(=O)Cc2cccc(OC)c2)n1 19760595 HCHFSEWDTMQKSA-IBGZPJMESA-N 411.506 2.411 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)N3CCN(c4ccccn4)CC3)CC2=O)cc1Cl 20733294 ODIKZXVZJCYWSD-HNNXBMFYSA-N 414.893 2.445 0 40 HEAB COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccccc4OC)ncn3n2)cc1 21024144 LNVWIZWXHJCNMD-UHFFFAOYSA-N 405.414 2.214 0 40 HEAB CN1CCN([C@H]2CC(=O)N3C(=NC2=O)OC(c2ccccc2)=C3c2ccccc2)CC1 23477213 WFZYACVAXJZFHX-IBGZPJMESA-N 416.481 2.274 0 40 HEAB COc1cc(CNS(=O)(=O)c2ccc(CNC(C)=O)s2)ccc1OC(F)F 26356866 UBCCYHXOWOFLAS-UHFFFAOYSA-N 420.459 2.473 0 40 HEAB CNC(=O)[C@H]1Cc2ccccc2CN1Cc1nc(-c2ccc(OC)c(OC)c2)no1 26916914 IYYWWQCWSQLEPW-QGZVFWFLSA-N 408.458 2.427 0 40 HEAB COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)c3sccc3C)CC2)c1 32788964 PRMLXZQGGDHPNW-UHFFFAOYSA-N 414.530 2.051 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)Cn1c(NC[C@H](C)O)nc3ccccc31)CC2 36650328 YKCVYETYLAFIDE-HNNXBMFYSA-N 424.501 2.431 0 40 HEAB C[C@H](C(=O)NCc1ccc(C(=O)N2CCN(C)CC2)cc1)n1cnc2ccccc21 40111532 COUDPROESQXHTJ-QGZVFWFLSA-N 405.502 2.301 0 40 HEAB CCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)Nc1nnc(COC)s1 40287207 NBAKPAPISOWNEC-IBGZPJMESA-N 415.475 2.012 0 40 HEAB Cc1cccc(NC(=O)C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 42079067 IFYHQCVUSKZIOZ-UHFFFAOYSA-N 401.488 2.034 0 40 HEAB CCOc1ccc(N2C(=O)CN(Cc3ccc(C)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 55387474 YZUIDMAMLKQMII-LEWJYISDSA-N 414.527 2.408 0 40 HEAB COc1ccc(CC(=O)NCCN2CCN(c3ccccc3F)CC2)cc1OC 56997451 OFUQOPNQUKHTNX-UHFFFAOYSA-N 401.482 2.324 0 40 HEAB CSc1ccccc1NC(=O)C(=O)NCCN1CCN(c2ccc(F)cc2)CC1 56997841 ZOKCTNKDDJQQEA-UHFFFAOYSA-N 416.522 2.425 0 40 HEAB COc1ccc(NC(=O)Cn2nc3nc(Nc4ccccc4)ccn3c2=O)cc1OC 57507397 BBVIFDRCNQUQLA-UHFFFAOYSA-N 420.429 2.291 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2nnc(C)n2C)cc1 58293098 LNERJDZSFXRZQQ-GOSISDBHSA-N 414.487 2.368 0 40 HEAB CCCCNC(=O)C1CCN(S(=O)(=O)c2cccnc2N2CCCCC2)CC1 67244858 HHFSRVQLELYNBK-UHFFFAOYSA-N 408.568 2.389 0 40 HEAB Cc1cc2nc(C3CCN(C(=O)c4ccc(=O)n(C)n4)CC3)cc(C(F)(F)F)n2n1 72340849 PBMZPAGCXFPUEL-UHFFFAOYSA-N 420.395 2.170 0 40 HEAB O=C(c1cc([C@H]2CCCCN2C(=O)COc2ccc(F)cc2)n[nH]1)N1CCOCC1 72380710 WKTSMIVTZJBTMJ-LJQANCHMSA-N 416.453 2.154 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCO[C@H](c3n[nH]cc3-c3ccnc(N)c3)C2)cc1F 72391969 OSZMFHNUDLBTDQ-KRWDZBQOSA-N 417.466 2.264 0 40 HEAB COc1cccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(C)(=O)=O)c1 89469837 HMFGBTUDVYFOBN-GOSISDBHSA-N 423.516 2.177 0 40 HEAB COC[C@H](O)CN1CCC(NC(=O)c2sc3nc(C4CC4)nc(C)c3c2C)CC1 95445008 XYBNEJFMFBCOBQ-MRXNPFEDSA-N 418.563 2.387 0 40 HEAB O=C(c1ccc2ccc(N3CCN(Cc4cccnc4)CC3)n2c1)N1CCOCC1 96155950 XKMXHDGLTPUPFN-UHFFFAOYSA-N 405.502 2.129 0 40 HEAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc(F)cc2)S(C)(=O)=O)c(OC)c1 216418286 ZCLCZIAGBSNVNP-CYBMUJFWSA-N 410.467 2.486 0 40 HEAB C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(c1cccc(F)c1)S(C)(=O)=O 220471673 QRBXJOATHKWLDF-KRWDZBQOSA-N 419.522 2.325 0 40 HEAB COCCCNC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 223988331 XMGPJPYEKQALJR-UHFFFAOYSA-N 408.476 2.271 0 40 HEAB COc1ccc2c(c1)CCC[C@@]2(O)CNS(=O)(=O)c1cccc2nsnc12 225712903 CMOIBVDBPGZGAX-GOSISDBHSA-N 405.501 2.202 0 40 HEAB CN1CCC(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)CC1 225752438 QTDLYFFPEJYFSS-UHFFFAOYSA-N 417.556 2.484 0 40 HEAB CCS(=O)(=O)N(C)c1cccc(C(=O)N2CCN(c3ccccc3OC)CC2)c1 225968377 XZIHUBVSDTZPEB-UHFFFAOYSA-N 417.531 2.444 0 40 HEAB CCCS(=O)(=O)N1CCC2(CC1)CN(C)Cc1nnc(-c3ccc(F)cc3)n12 306139520 SZIJAPFFNKOFIE-UHFFFAOYSA-N 407.515 2.061 0 40 HEAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCOCC3)c2)c(OC)c1 408620823 JYBDMMOBLGOZPE-UHFFFAOYSA-N 420.487 2.285 0 40 HEAB CCN1CCC[C@@H]1CNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccc(C)cc1 408710313 WUPJRTKLQSYZCL-LJQANCHMSA-N 422.529 2.464 0 40 HEAB Cc1cnc(NC(=O)CSc2nnc(CNC(=O)Cc3ccccc3)n2C)s1 409157600 PUTDFPKORFKZED-UHFFFAOYSA-N 416.532 2.170 0 40 HEAB Cn1cc(/C=C/C(=O)N2CCC[C@@H](Cc3ccc(Nc4ccccn4)nn3)C2)cn1 585291463 PXLYFODWXDJIMC-JEJOPICUSA-N 403.490 2.843 0 40 HEAB O=C(NCc1ccc(F)cc1)c1cn(C[C@H]2CC(=O)N(Cc3ccccc3)C2)nn1 1888944423 JCRJRAPBQNWPOQ-SFHVURJKSA-N 407.449 2.396 0 40 HEAB CNC(=O)COC(=O)c1cc(Cl)c(N2C(=O)c3ccccc3C2=O)cc1OC 3290781 BFUWRWXFOUIKGR-UHFFFAOYSA-N 402.790 2.052 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 3317719 OZGRIFXWMXZPGA-HOTGVXAUSA-N 410.536 2.378 0 40 HEAB O=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3445668 VSZVTXAZZQHOPY-UHFFFAOYSA-N 403.456 2.265 0 40 HEAB CCOCCn1c(=O)c2c(nc3n(-c4cccc(Cl)c4)c(C)cn23)n(C)c1=O 4250665 KOTLRSOJRJGCFU-UHFFFAOYSA-N 401.854 2.137 0 40 HEAB COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCc4ccccn4)ccc3c2=O)cc1 4766439 ISOGQTNDGSRFRU-UHFFFAOYSA-N 416.437 2.072 0 40 HEAB O=C(NC1CCCCC1)NC1CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1 4910300 JMDOIPKDFIMKQN-UHFFFAOYSA-N 415.517 2.457 0 40 HEAB COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)c1 4999823 ODTCUNJKSKGWAA-UHFFFAOYSA-N 405.410 2.452 0 40 HEAB Cc1ccc(OCCOc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)cc1 5797557 CXQZTHSAAAZTRS-UHFFFAOYSA-N 404.488 2.336 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)c2cc(C3CC3)nn2-c2ccccc2)cc1 6653777 BVWHUKANEVRLJY-UHFFFAOYSA-N 410.499 2.370 0 40 HEAB NC(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 7683598 LDYROOCWEXHNLY-INIZCTEOSA-N 407.879 2.231 0 40 HEAB COc1cc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc(OC)c1C 7778973 XOYBAGPLLRRORI-UHFFFAOYSA-N 418.421 2.405 0 40 HEAB COc1ccc(N2C(=O)CCC2=O)cc1S(=O)(=O)Nc1ccc(C(C)=O)cc1 12201307 JOVCOLMHENBCHX-UHFFFAOYSA-N 402.428 2.352 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1 12752934 YHYLFPLVUCMWAO-OKILXGFUSA-N 400.928 2.479 0 40 HEAB CC(C)n1ncc2cc(NC(=O)C3=NN(c4ccc(F)cc4)[C@H](C(N)=O)C3)cnc21 13000745 BBZANCPBYFHZFU-KRWDZBQOSA-N 409.425 2.210 0 40 HEAB COCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13681202 NQNRMSWDBSSHAZ-QGZVFWFLSA-N 410.879 2.059 0 40 HEAB Cc1cc(I)ccc1NC(=O)COC(=O)c1ccc[nH]c1=O 16050926 VFCXVZUKZGOQNO-UHFFFAOYSA-N 412.183 2.083 0 40 HEAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1 17363128 IHRCOYIRCCNSOX-INIZCTEOSA-N 419.522 2.273 0 40 HEAB CCN1CCN([C@H](c2ccccc2OC)c2nnnn2Cc2ccc(OC)cc2)CC1 19528104 NNJDYKCIAFQNEJ-JOCHJYFZSA-N 422.533 2.466 0 40 HEAB COc1cccc(N(CC(=O)N(C)Cc2ccc(OC)c(OC)c2)S(C)(=O)=O)c1 20460330 XPEDFHTUNFZRPU-UHFFFAOYSA-N 422.503 2.137 0 40 HEAB Cn1cccc1C(=O)NC(=O)COC(=O)c1nc(Cl)c(Cl)c(N)c1Cl 22089703 ULUDALPULDWHQL-UHFFFAOYSA-N 405.625 2.076 0 40 HEAB COc1cc(CNn2nnnc2N)cc(Br)c1OCc1ccccc1F 22111740 NHPUISAOZKNMNB-UHFFFAOYSA-N 423.246 2.488 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCN3CCOCC3)c2C)cc1 22874370 JBOIZFHIYFOZAA-UHFFFAOYSA-N 417.531 2.166 0 40 HEAB CON(C)S(=O)(=O)c1ccc(NC(=O)CCCn2c(=O)oc3ccccc32)cc1 26388847 OAQAOSWVDNZAEF-UHFFFAOYSA-N 419.459 2.195 0 40 HEAB COc1ccc(/C=C2/C(=O)NC(=S)N=C2O)cc1OS(=O)(=O)c1ccccc1 27489581 ONUNDONOAXLTID-UHFFFAOYSA-N 418.452 2.218 0 40 HEAB CN1C(=O)N(CC(=O)NCc2cccc(CN3CCCC3)c2)C(=O)C12CCCCC2 32464001 LVZWIPLVIWFNSI-UHFFFAOYSA-N 412.534 2.496 0 40 HEAB Cc1cccc(NC(=O)Cn2cccc3c(=O)n(Cc4cccnc4)c(=O)nc2-3)c1C 32615724 NQWAULBJVFTJKJ-UHFFFAOYSA-N 415.453 2.209 0 40 HEAB Cc1nc(COc2ccc(C(=O)NC3CCN(S(C)(=O)=O)CC3)cc2)cs1 32771022 PWZIGSHFJYYCMK-UHFFFAOYSA-N 409.533 2.184 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(Cl)cc1F 34874260 VOHWQCMZRNINLY-UHFFFAOYSA-N 411.886 2.424 0 40 HEAB COc1ccc(NC(=O)CC[C@H]2N=C(O)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 36593740 UDGJRQJSCIKMFB-MRXNPFEDSA-N 411.414 2.468 0 40 HEAB O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1 36614524 RSPHJKRJZRNILN-UHFFFAOYSA-N 417.506 2.459 0 40 HEAB CN(C)C(=O)c1ccc(NC(=O)[C@H]2CS[C@H](Cc3ccccc3F)C(=O)N2)cc1 40057518 AXZFTNCKQNEWRI-QZTJIDSGSA-N 415.490 2.309 0 40 HEAB CN(C)[C@H](CNC(=O)[C@@H]1CS[C@H](Cc2ccccc2F)C(=O)N1)c1ccsc1 40071017 HGLAQTAOYCZVRG-RCCFBDPRSA-N 421.563 2.449 0 40 HEAB CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2C(=O)OC)c1=O 40478502 IMVDHAPLFCKOSY-UHFFFAOYSA-N 409.442 2.389 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)cc1 41098132 IQNUERZJZIBGNV-GDBMZVCRSA-N 408.458 2.141 0 40 HEAB COc1ccc(N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)S(C)(=O)=O)cc1 44838726 FXIDJEGRKHWRTG-UHFFFAOYSA-N 417.487 2.227 0 40 HEAB CN1CCC(N2CCC[C@H]2c2nc(-c3ccc(N4CCN(C)CC4)nc3)no2)CC1 49155128 MHVGJTWGRXDMEF-IBGZPJMESA-N 411.554 2.115 0 40 HEAB biogenic,in-vitro COc1ccccc1NC(=O)[C@@H]1CC(O)=Nc2c1c(=O)[nH]c(=O)n2CCC(C)C 49551148 OONUKKZMRXKWFR-GFCCVEGCSA-N 400.435 2.305 0 40 HEAB CCN1CCC[C@@H]1CN(CC(=O)N(C)C)C(=O)CCc1ccc(OC)c(OC)c1 58196282 WITSVCRLZOEQLY-GOSISDBHSA-N 405.539 2.038 0 40 HEAB Cc1cc(NC(=O)Cn2cnc3nc(N(C)Cc4ccccc4)sc3c2=O)no1 67225696 QWUIUKMTEBQBFH-UHFFFAOYSA-N 410.459 2.425 0 40 HEAB CCOCCN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)c2ccc(F)cc2)cc1 67896969 QIZZGDKIOBBRPL-TZIWHRDSSA-N 416.449 2.375 0 40 HEAB biogenic,in-vitro C[C@@H](C(=O)N1CCC[C@@]2(C1)NC(=O)c1ccccc1N2)c1n[nH]c(=O)c2ccccc12 72347549 AONIXYBOUUOSQA-FATZIPQQSA-N 417.469 2.201 0 40 HEAB COc1cccc(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5ccccc5[C@H]4[C@H]3C2=O)c1 79488083 FPKXSXQTDHZZSO-UXLLHSPISA-N 408.435 2.173 0 40 HEAB CN1CCC(CCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1 95482565 BWCHULOPBFFRMP-UHFFFAOYSA-N 407.580 2.077 0 40 HEAB CN1CCN(S(=O)(=O)c2cc(C(=O)N3CCc4ccccc43)ccc2Cl)CC1 220008910 UPDHKXJYRFQABW-UHFFFAOYSA-N 419.934 2.479 0 40 HEAB Cc1cc(C(=O)NCc2ccc(CN3CCOCC3)cc2)ccc1NS(C)(=O)=O 224562092 IFTFRLHECKVFQB-UHFFFAOYSA-N 417.531 2.129 0 40 HEAB COc1ccccc1OC[C@@H](C)NC(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O 224981733 QXEIHYHFKYROJZ-DNVCBOLYSA-N 406.504 2.211 0 40 HEAB CC(=O)NC1CCN(C[C@]2(O)CCCN(C(=O)c3cccc(Cl)c3)CC2)CC1 257311117 UIBVKONUBRDJNI-NRFANRHFSA-N 407.942 2.298 0 40 HEAB CCn1c(C)nc2cc(C(=O)N3C[C@@H](O)[C@@H](Cc4cn5ccnc5cn4)C3)ccc21 257319198 VRGANQGEPSJBHY-OXJNMPFZSA-N 404.474 2.083 0 40 HEAB CN1CCN(c2ccc(NC(=O)[C@H](c3ccccc3)N(C)S(C)(=O)=O)cc2)CC1 260769742 QYGXUGOCYCGLKO-FQEVSTJZSA-N 416.547 2.010 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc(Cl)c1Cl 408664492 QPRVELLNYPSJPB-VCXDHIOWSA-N 423.252 2.282 0 40 HEAB Cc1noc(C)c1CN1C[C@@H]2Oc3cc(-c4cnn(C)c4)ccc3C(=O)N(C)[C@@H]2C1 514289412 KIEWJWHTICYIQS-CTNGQTDRSA-N 407.474 2.409 0 40 HEAB biogenic,in-vitro O=C(NCC1(N2CCSCC2)CCOCC1)c1cncc(Br)c1 1888842824 JKQILYFIEFKCMY-UHFFFAOYSA-N 400.342 2.172 0 40 HEAB CCOc1cccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1 725015 NBBFVVPMFMXJPJ-UHFFFAOYSA-N 403.504 2.419 0 40 HEAB COc1ccccc1N1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1 1466679 IHJXPUQNSJGFAA-UHFFFAOYSA-N 407.470 2.420 0 40 HEAB CCOC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c2[C@@H]1c1cccnc1 2253694 TWWALKMAOMGAGF-SFHVURJKSA-N 418.453 2.253 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1 2333094 UQCYHMBLCNISLO-VKDGWMQASA-N 417.465 2.435 0 40 HEAB Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3ccc4c(c3)OCO4)ccc12 2658699 XZADEAGTVIYEQX-UHFFFAOYSA-N 411.366 2.391 0 40 HEAB Cc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1S(=O)(=O)N1CCCCC1 3448153 YSLDGOSAEXFWIK-UHFFFAOYSA-N 422.425 2.005 0 40 HEAB COc1ccc2nc(SCC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)[nH]c2c1 4273790 ROIOIICOVDULGA-CYBMUJFWSA-N 411.549 2.335 0 40 HEAB COc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)N[C@H](CCSC)C(=O)O)cc1 4976771 JPIGLHDGUKAERX-WMJYUBJYSA-N 418.471 2.382 0 40 HEAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O 5895262 UMGJVQNNPWBSJB-DEOSSOPVSA-N 420.513 2.279 0 40 HEAB COCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC)cc1)n2Cc1ccccc1 6314235 SLHSMXLEDIGLAM-UHFFFAOYSA-N 406.442 2.257 0 40 HEAB NS(=O)(=O)c1ccc(OCCOC(=O)c2ccc(OC(F)(F)F)cc2)cc1 7012178 ZZTTXTJZPROQJB-UHFFFAOYSA-N 405.350 2.468 0 40 HEAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(C)=O)cc3)CC2)cc1 7387444 SBHJAUXIZYXMFE-UHFFFAOYSA-N 412.515 2.491 0 40 HEAB C[C@H](C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)N(C)Cc1ccc2c(c1)OCO2 7641432 JHCCCUVYPIHYOQ-CQSZACIVSA-N 419.503 2.125 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc1 7805239 BWNIJTWFMMUVJG-UHFFFAOYSA-N 408.907 2.424 0 40 HEAB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3C)CC2=O)cc1 9525957 FZGQSSHTOBIBIT-MRXNPFEDSA-N 410.426 2.316 0 40 HEAB CCC(CC)C(=O)N1CCN(S(=O)(=O)c2cnc(-c3cccnc3)nc2C)CC1 12229853 RFFXFSSSLGEDNE-UHFFFAOYSA-N 417.535 2.116 0 40 HEAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(C3CCCC3)C2=O)cc1OC 12371193 QBYOFQAHWWXKGR-KRWDZBQOSA-N 415.368 2.187 0 40 HEAB O=S(=O)(c1ccc(F)cc1F)N1CCN(c2ccc(-c3cccnc3)nn2)CC1 12443498 CBWRFRXAXMFJOY-UHFFFAOYSA-N 417.441 2.328 0 40 HEAB COc1cc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c(C(=O)O)cc1OC 12556954 GZFAFCFYBDIYQK-UHFFFAOYSA-N 409.416 2.364 0 40 HEAB COc1ccccc1-n1nnnc1SCC(=O)N[C@@H]1CCN(Cc2ccccc2)C1 14249713 SRSMXSGNZIZJCG-QGZVFWFLSA-N 424.530 2.154 0 40 HEAB Cc1ccc(CN(C)[C@@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)c1 15023892 CULQEVCYTRWTCE-KRWDZBQOSA-N 403.548 2.130 0 40 HEAB O=C(CSc1nnc(CN2CCOCC2)o1)Nc1ccc(Br)cc1 15729591 AJXTYOPENVIQIY-UHFFFAOYSA-N 413.297 2.395 0 40 HEAB O=C(c1ccncc1)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(Cc1cccnc1)CC2 19339385 QRNKPKYPKPAMDW-HXUWFJFHSA-N 416.485 2.096 0 40 HEAB COc1ccc(CC(=O)N2CCC(c3cc4nc(N(C)C)ncc4c(=O)[nH]3)CC2)cc1 19585729 CDNNNSGCEYRALA-UHFFFAOYSA-N 421.501 2.341 0 40 HEAB CCNC(=S)N(CCCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O 19822757 CNXPNRJYNZZIQK-UHFFFAOYSA-N 402.564 2.255 0 40 HEAB CCCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(=O)NCCN3CCOCC3)c12 20546354 IPZLHIBJXPSNMG-INIZCTEOSA-N 402.491 2.270 0 40 HEAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@@H]1c1cccc(OC)c1 20637140 GVHHKAKNXSXCRW-VQTJNVASSA-N 407.470 2.460 0 40 HEAB O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3F)CC2)cc1 21699362 QEJDEYAAZGEMTH-UHFFFAOYSA-N 417.506 2.459 0 40 HEAB COc1ccc(S(=O)(=O)N(C)Cc2ccc(C)cc2)cc1C(=O)N1CCOCC1 22525822 JXMSKDLBTBFZRO-UHFFFAOYSA-N 418.515 2.297 0 40 HEAB CN1CCN([C@H](CNC(=O)C(=O)Nc2ccccc2Cl)c2ccsc2)CC1 22766391 UWGDEAZMGNKUQB-QGZVFWFLSA-N 406.939 2.445 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(CC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)CC2)cc1 22930245 RGJKFMKJCQCCIJ-QKNQBKEWSA-N 400.567 2.492 0 40 HEAB CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 24051482 LBLFHWUDNXUORU-QGZVFWFLSA-N 423.512 2.387 0 40 HEAB CCCc1sc(C(=O)NCCS(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1CC 29182823 PEDHDKZMQOJBCF-ZIAGYGMSSA-N 402.582 2.432 0 40 HEAB Cn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccccc2C(C)(C)C)c1=O 32765042 FNWKTMYDWAQZFV-UHFFFAOYSA-N 413.522 2.056 0 40 HEAB Cc1cc(C)n(-c2nnc(SCC(=O)N[C@@H](C)c3ccc(F)cc3F)n2N)n1 32776497 GWRIMVONBZEIKK-NSHDSACASA-N 407.450 2.042 0 40 HEAB CC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CCCN(C(=O)N3CCCC3)C2)cc1 32922210 HMKXNLZWCJWOSM-KRWDZBQOSA-N 401.463 2.299 0 40 HEAB CN(Cc1ccccn1)C(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 40157480 IDRLHFJJGDVMDU-UHFFFAOYSA-N 409.458 2.419 0 40 HEAB COc1cc(CNC(=O)c2ccc(CN3CCOCC3)cc2)cc(OC)c1OC 44917657 GXDYWZRCOKGZRL-UHFFFAOYSA-N 400.475 2.475 0 40 HEAB CS(=O)(=O)N[C@@H]1CCCN(C(=O)Nc2cccc(OCc3ccccn3)c2)C1 48237037 UVPAYRPWJBTDJL-MRXNPFEDSA-N 404.492 2.206 0 40 HEAB C[C@]12CN(Cc3cnc(N4CCCCC4)nc3)C[C@H]1C(=O)Nc1ccccc1C(=O)N2 72341855 ZQKDEXMVAYCPMJ-MBSDFSHPSA-N 420.517 2.040 0 40 HEAB COc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1 95482519 OHILULDBWQUWTQ-UHFFFAOYSA-N 403.504 2.192 0 40 HEAB C[C@H](C(=O)N1CCCC1)N1CCN(Cc2nc3cc(Br)ccc3[nH]2)CC1 95941569 DHQBWJMARHUWLX-CQSZACIVSA-N 420.355 2.454 0 40 HEAB O=C(Nc1ccc(F)cc1OC(F)F)N1CCC(N[C@H]2CCS(=O)(=O)C2)CC1 95971987 WGWHSXKRKPTHQJ-ZDUSSCGKSA-N 421.441 2.200 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21)Nc1ccccc1Cl 101166572 UCLTYJMPXLVNGY-HOTGVXAUSA-N 401.785 2.411 0 40 HEAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OCC(N)=O)cc2)cc1 223299866 NCYLOFJABDQODG-UHFFFAOYSA-N 406.460 2.308 0 40 HEAB CSc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3)CC2)cc1 223721313 YHFHZHKUHQDDFQ-UHFFFAOYSA-N 419.572 2.378 0 40 HEAB Cc1c(NS(C)(=O)=O)cccc1C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 223852234 FMCPIKNVWCZRQQ-CYBMUJFWSA-N 410.517 2.261 0 40 HEAB COc1ccc(S(=O)(=O)NC(C)(C)C(=O)Nc2ccc(OC)cc2OC)cc1 225957904 XPGDEKCMMINBBM-UHFFFAOYSA-N 408.476 2.408 0 40 HEAB Cc1nc(C)c(CC(=O)N2CCO[C@H](c3ccc(Nc4ccccn4)cn3)C2)c(O)n1 257234898 GVNMJNBDPINBPG-IBGZPJMESA-N 420.473 2.475 0 40 HEAB CN(CC1(O)CCN(c2ccnc3cccnc23)CC1)C(=O)c1cccc(CN)c1 257310889 UHBGBVJVBVQIDY-UHFFFAOYSA-N 405.502 2.192 0 40 HEAB CCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)C1 260513024 ZJIDLGHYJHXMHN-PBHICJAKSA-N 410.536 2.475 0 40 HEAB COc1ccc(OC[C@@H](C)NC(=O)[C@H](c2ccccc2)N(C)S(C)(=O)=O)cc1 260772348 XFKQVJCOIDQWMG-BEFAXECRSA-N 406.504 2.211 0 40 HEAB Cc1ccc(C(=O)N2CC[C@H](C)[C@@H](O)C2)cc1S(=O)(=O)NCc1ccccc1 1546293287 OIAWPHQJAAWNRD-KXBFYZLASA-N 402.516 2.316 0 40 HEAB CC(C)n1c(N2C[C@H]3CN(S(=O)(=O)N4CCCC4)C[C@H]3C2)nc2ccccc21 1888904250 JZDNLVHOBSIMOP-CALCHBBNSA-N 403.552 2.326 0 40 HEAB O=C(CN1CCO[C@H](C(=O)NC2CC2)C1)Nc1cc(C(F)(F)F)ccc1Cl 2086875540 ZJUWHDBKNGZROG-AWEZNQCLSA-N 405.804 2.277 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1 2680397 HHWJQYZHFFADOP-UHFFFAOYSA-N 415.471 2.129 0 40 HEAB O=C(NC1CCCC1)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)[nH]c2c1 2952683 MATRBFVHBFFMMR-UHFFFAOYSA-N 407.426 2.139 0 40 HEAB Cn1c(=O)n(Cc2ccccc2F)c(=O)c2c1nc1n2CCN1Cc1ccccc1 3015560 BBTQCXDDALDTPN-UHFFFAOYSA-N 405.433 2.104 0 40 HEAB C[C@H](OC(=O)Cn1nc(O)c2ccccc2c1=O)C(=O)Nc1ccc(Cl)cc1 4278268 RDIUGPABQGJGEM-NSHDSACASA-N 401.806 2.326 0 40 HEAB COc1ccc(NC(=O)Cc2nnc(SCC(=O)NC3CCCC3)n2C)cc1 4735992 NWLWZKLTAACIFJ-UHFFFAOYSA-N 403.508 2.156 0 40 HEAB COCCn1c(=O)c2c(nc3n(-c4ccc(C)c(Cl)c4)c(C)cn23)n(C)c1=O 4940164 SUPPKPIFGNFMTL-UHFFFAOYSA-N 401.854 2.055 0 40 HEAB CCc1cccc(C)c1NC(=O)COC(=O)CNS(=O)(=O)c1ccc(F)cc1 6365957 JAGGABLFRVZPFE-UHFFFAOYSA-N 408.451 2.157 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)ccc1OC 7468784 FVTVLMVQRHUUFW-UHFFFAOYSA-N 417.531 2.183 0 40 HEAB COc1cc(C(=O)N2CCc3ccccc3C2)ccc1OCC(=O)N1CCOCC1 7736736 XEYYHVMPNFPDJS-UHFFFAOYSA-N 410.470 2.131 0 40 HEAB Cn1c(=O)c2c(n(C)c1=O)n1c(-c3ccccc3Cl)nnc1n2Cc1ccccc1 10968586 FBWNGHUBTZFEAW-UHFFFAOYSA-N 420.860 2.450 0 40 HEAB COc1cc(NC(=O)Cn2ncn3nc(-c4ccccc4)cc3c2=O)cc(OC)c1 11666367 NVUUYZHPEQWRIU-UHFFFAOYSA-N 405.414 2.214 0 40 HEAB CCc1nc2ccccc2c(=O)n1CC1(O)CCN(C(=O)C[C@H]2CCCCO2)CC1 12187253 DZJPYPHVSXBPOP-QGZVFWFLSA-N 413.518 2.272 0 40 HEAB CCOC(=O)C1=C(COC(=O)COc2ccc(C(C)(C)C)cc2)NC(=O)N[C@H]1C 12856082 NARIVABDXDUALR-ZDUSSCGKSA-N 404.463 2.425 0 40 HEAB NC(=O)Cn1c(SCCCn2c(=O)[nH]c3ccccc32)nnc1-c1cccs1 12889610 JSHFQNMBAGVPBZ-UHFFFAOYSA-N 414.516 2.317 0 40 HEAB CCOC(=O)C1=C(COC(=O)CCC(=O)c2ccc(Cl)s2)NC(=O)NC1 12893484 BRMUARKSUQNQPE-UHFFFAOYSA-N 400.840 2.038 0 40 HEAB COc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c1 13038157 QOIFDXNCAIZEPZ-UHFFFAOYSA-N 423.922 2.294 0 40 HEAB CN(C(=O)/C=C/c1ccccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14583852 DQGGLMJCQUOXAF-VAWYXSNFSA-N 410.861 2.497 0 40 HEAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(NC(C)=O)c2)cc1 16691887 NMELGVBBDVKMCS-UHFFFAOYSA-N 405.476 2.303 0 40 HEAB CCc1c(C)nc(SCC(=O)N2CCN(c3ccccc3OC)CC2)[nH]c1=O 18153699 FNPMFZOEPPRBIV-UHFFFAOYSA-N 402.520 2.090 0 40 HEAB CC[C@H](C)Nc1nc(Oc2ccc(C(=O)OCC(=O)OC)cc2)nc(N(C)C)n1 18197341 MGXONJIGJVQUOE-LBPRGKRZSA-N 403.439 2.270 0 40 HEAB Cc1cnc(-c2nnc([C@@H]3CCN(C(=O)[C@@H]4CC(=O)Nc5ccccc54)C3)o2)cn1 19239138 VBRNZMDZTIMKGU-UKRRQHHQSA-N 404.430 2.277 0 40 HEAB CSc1nnc([C@@H]2CCCN2C(=O)[C@H](C)N2C(=O)[C@@H](C)Oc3ccccc32)n1C 19462027 LNVRHRLXUZRYKT-GUTXKFCHSA-N 415.519 2.403 0 40 HEAB COc1ccc(CC(=O)N2CCC[C@@H](Cn3nnc(-c4cccnc4)n3)C2)cc1OC 19560502 VKEWKTIQTGMKKR-QGZVFWFLSA-N 422.489 2.234 0 40 HEAB Cc1onc(-c2cccnc2)c1C(=O)N1CCC(c2n[nH]cc2C(=O)N(C)C)CC1 19579700 RYGMLFAWZMZBET-UHFFFAOYSA-N 408.462 2.490 0 40 HEAB CN(CC(=O)Nc1ccc(F)cc1)Cc1cc(N(C)C)nc([C@@H]2CCCNC2)n1 19709737 DPQMAUFYILYRBL-OAHLLOKOSA-N 400.502 2.219 0 40 HEAB CCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccc(C)c(Cl)c3)n2)CC1 19944457 MOKAQHYULZFCHW-UHFFFAOYSA-N 405.890 2.433 0 40 HEAB COC(=O)c1ccc(Cl)c(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1 20035919 LLHRFHLTMMDBOL-INIZCTEOSA-N 424.862 2.292 0 40 HEAB O=C(CN1CCN(Cc2c(F)cccc2Cl)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1 22787211 YHDIGIXVOGIITM-UHFFFAOYSA-N 417.872 2.405 0 40 HEAB O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3cccc(O)c3)n(C[C@@H]3CCCO3)c12 32834301 VQKSPJNXIDLUJG-SFHVURJKSA-N 418.453 2.486 0 40 HEAB C[C@H](Sc1nnc(N2CCC[C@@H](C)C2)n1Cc1ccco1)C(=O)N1CCNC1=O 32876426 NWOQARCEZPCKCV-KGLIPLIRSA-N 418.523 2.188 0 40 HEAB CN1CCN(S(=O)(=O)c2ccc(SCCOc3ccc(F)cc3)nc2)CC1 34872124 MBGGNHLJAAEGDJ-UHFFFAOYSA-N 411.524 2.328 0 40 HEAB O=C(O)CCn1cc([C@H](C(=O)O)N2CCOCC2)c2ccc(Br)cc21 36358251 JKDQBMOWOSBXCF-MRXNPFEDSA-N 411.252 2.336 0 40 HEAB CCn1cc(S(=O)(=O)NCCCn2nc3c(c2C(F)(F)F)CCC3)c(C)n1 36614876 DYVZNKGIUNDQMI-UHFFFAOYSA-N 405.446 2.284 0 40 HEAB CCOC(=O)C1CCN(C(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)CC1 44901671 HIXITJIAZZLDCP-UHFFFAOYSA-N 408.520 2.028 0 40 HEAB C[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)CN1CCCCC1 48234221 UPPRHOXNOAHYAD-AWEZNQCLSA-N 401.960 2.442 0 40 HEAB CCCc1nnc2c(=O)n(CC(=O)NCc3ccc(OC)cc3)c3ccccc3n12 57522733 MKCBMUKICDGDFK-UHFFFAOYSA-N 405.458 2.322 0 40 HEAB COc1cc(C(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1Br 57812006 LCCXYBYRAHYYSA-GFCCVEGCSA-N 418.309 2.258 0 40 HEAB CN(CC(=O)N[C@@H](C(N)=O)c1cccc(Br)c1)c1ccc(Cl)cn1 59007459 OMRJEISCJUPAGZ-OAHLLOKOSA-N 411.687 2.277 0 40 HEAB CCc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc([C@@]3(C)NC(=O)NC3=O)c2)cc1 83823726 RUQWESXOCNHXBD-WHEQGISXSA-N 409.442 2.488 0 40 HEAB CCS(=O)(=O)N1CCc2c(cccc2NC(=O)NCCc2ccc(O)cc2)C1 89274366 NUDIHBKBYRFDTO-UHFFFAOYSA-N 403.504 2.464 0 40 HEAB COCCOC(=O)Nc1cccc(NC(=O)NC2CCN(CCN(C)C)CC2)c1 89314318 DTJZBKXOKNEELT-UHFFFAOYSA-N 407.515 2.029 0 40 HEAB CCOc1ccc(N2C(=O)CN(Cc3ccccc3C)[C@H]3CS(=O)(=O)C[C@H]32)cc1 97742290 JIDKVRSHOGSHHE-LEWJYISDSA-N 414.527 2.408 0 40 HEAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)c2)CC1 169293531 UKUMXDSLARUORL-TWOQFEAHSA-N 421.563 2.094 0 40 HEAB CC[C@@H](C(=O)NCCN(C)c1ccccc1)N(c1ccc(OC)cc1)S(C)(=O)=O 220655486 KHRVRQSXIKVBFJ-FQEVSTJZSA-N 419.547 2.492 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)NCc2nc(-c3ccccc3Cl)no2)c1 225416490 ZNGQUYJGWUQDJC-UHFFFAOYSA-N 406.851 2.228 0 40 HEAB COC(=O)[C@H](NC(=O)[C@H]1C[C@H]2CC[C@H]1C[C@]21NC(=O)c2ccccc2O1)C(C)C 248245146 QEFWPJWNFLATEH-GTFMFNEXSA-N 400.475 2.255 0 40 HEAB C[C@H](C(=O)Nc1cc2c(cc1N1CCN(C)CC1)n(C)c(=O)n2C)c1ccccc1 408534466 VREOBKODRCKUJJ-INIZCTEOSA-N 407.518 2.371 0 40 HEAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(F)c2)c(Cl)c1 408636481 QZPYGUVABZHQSZ-UHFFFAOYSA-N 416.858 2.421 0 40 HEAB Cc1nn(C)cc1[C@H](C)NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1 589959058 MXLQDFFQJZNLOC-ZDUSSCGKSA-N 410.565 2.385 0 40 HEAB COc1ccc(CCC(=O)N2C[C@@H]3CN(c4nc(C)c(F)c(O)n4)C[C@@H]3C2)cc1 1888882177 SNRZXBHXUXDSQQ-IYBDPMFKSA-N 400.454 2.166 0 40 HEAB CN(c1ncccc1C(F)(F)F)[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1 1889179522 FQXAFFDMTLOCNW-LBPRGKRZSA-N 403.430 2.123 0 40 HEAB Cc1ccc(S(=O)(=O)NC(=O)N[C@H](C)[C@@H](c2ccccc2)N2CCOCC2)cc1 3202192 GPAOJILOQKOBDM-XLIONFOSSA-N 417.531 2.445 0 40 HEAB COc1ccc(C(=O)Nc2cc(F)ccc2C)cc1S(=O)(=O)N1CCOCC1 3566442 JNDRETCKJFAAJG-UHFFFAOYSA-N 408.451 2.416 0 40 HEAB CCOc1ccc2ccccc2c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O 3831169 GPXLMGHLHQJAGZ-FCEWJHQRSA-N 414.483 2.484 0 40 HEAB in-vitro CCCCNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 4160512 IBRQLRQVDHRKAM-UHFFFAOYSA-N 405.520 2.158 0 40 HEAB COc1cc(S(=O)(=O)NCCOc2ccc(C(=O)O)cc2)c(OC)cc1Cl 4727439 FSQFFHCRYRLGTN-UHFFFAOYSA-N 415.851 2.413 0 40 HEAB O=C(NCCOc1ccccc1F)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 5938086 GNLRLBCXNRBNBA-AWEZNQCLSA-N 400.406 2.145 0 40 HEAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nc4ccccc4c(=O)n3C)nc2c1 6506779 BOLQUQKNTDGWTA-UHFFFAOYSA-N 408.439 2.249 0 40 HEAB C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)CNC(=O)c2ccc(Br)cc2)C1 6586607 PVGLEGXVEGMXCZ-CHWSQXEVSA-N 411.296 2.227 0 40 HEAB Cc1ccc(C)c(N2N=C(C(=O)OCn3nnc4ccccc4c3=O)CCC2=O)c1 6944821 BGWDCHLPTOBKOV-UHFFFAOYSA-N 405.414 2.092 0 40 HEAB COc1ccc(CN(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)C2CC2)cc1 7028182 ONVXFVUMONUWEV-UHFFFAOYSA-N 407.426 2.280 0 40 HEAB Cc1csc(=O)n1CCC(=O)O[C@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 8232782 VXHUOXVSEVFSEV-OAHLLOKOSA-N 419.503 2.015 0 40 HEAB COc1ccc(CCNC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(c5ccccc5)C(=O)[C@H]24)O3)cc1 9184232 GJVZWJXNHADXCC-IUBSTNSRSA-N 404.466 2.341 0 40 HEAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-n2cnnn2)cc1)c1ccco1 9447014 HYTHGFDEXMUXBQ-SFHVURJKSA-N 402.414 2.235 0 40 HEAB COc1ccccc1NC(=O)CN(C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 11068550 DNPRMMDVBTWECF-HNNXBMFYSA-N 410.474 2.329 0 40 HEAB CCCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2Cc2ccc(OC)cc2)n(C)c1=O 11613331 XFIIWIMEGDMVDI-UHFFFAOYSA-N 422.489 2.166 0 40 HEAB CC(=O)Nc1ccc(NC(=O)CCNS(=O)(=O)c2c(C)noc2C)cc1Cl 12737589 OEIUQKDNIXDULD-UHFFFAOYSA-N 414.871 2.210 0 40 HEAB CN(CC(=O)Nc1cccc(F)c1)c1ccc(S(=O)(=O)NCc2ccco2)cn1 12748021 UQPHLXUPLFENQE-UHFFFAOYSA-N 418.450 2.367 0 40 HEAB CS(=O)(=O)c1ccccc1C(=O)OCc1cc(=O)n2c3c(sc2n1)CCCC3 12785654 QYYKYIPVIIEQGZ-UHFFFAOYSA-N 418.496 2.395 0 40 HEAB Cc1ccc(C(=O)CCC(=O)O[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)s1 12904409 NXLIAYYEQXPQKV-GFCCVEGCSA-N 424.500 2.237 0 40 HEAB Cc1cc(C)nc(N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)n1 12948891 AJCLCLATRZSTAH-UHFFFAOYSA-N 417.354 2.428 0 40 HEAB O=C(NCc1ccc(CN2CCOCC2)cc1)[C@H]1CCCN(C(=O)c2ccco2)C1 13022840 ZEUOUOIZAGJCAK-FQEVSTJZSA-N 411.502 2.280 0 40 HEAB Cc1cccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCOCC3)c(=O)[nH]c12 19236477 CJSWDHBPLFCRMI-OAQYLSRUSA-N 416.485 2.293 0 40 HEAB COc1ccc(CCn2nnnc2CN2CCN(c3ccccc3)CC2)cc1OC 19560712 PAMPHOVHTXPHOO-UHFFFAOYSA-N 408.506 2.255 0 40 HEAB CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN2S(=O)(=O)c2cn(C)cn2)n1 19689951 GGROJRRGFRUJAA-KRWDZBQOSA-N 412.519 2.469 0 40 HEAB CC(=O)[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O 22065559 VGUXNOOELCKLSJ-INIZCTEOSA-N 407.474 2.216 0 40 HEAB in-vitro CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)NCc1ccc(OC)cc1 22252548 XROPLGMJSDQABA-UHFFFAOYSA-N 422.503 2.428 0 40 HEAB Cc1nc(C2(NS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CCCCCC2)no1 24689242 KBQMUPMREWMPQO-UHFFFAOYSA-N 406.464 2.351 0 40 HEAB Cc1ccc(NC(=O)CN(C)[C@H](C)C(C)(C)C)cc1S(=O)(=O)N1CCOCC1 27132027 BNFLHDKYATVXAM-MRXNPFEDSA-N 411.568 2.321 0 40 HEAB O=C1c2ccccc2C(=O)N1CCCN1CCN(Cc2ccc3c(c2)OCCO3)CC1 32489492 HSVQVIZLXNYLJQ-UHFFFAOYSA-N 421.497 2.262 0 40 HEAB CCCc1noc(CS(=O)(=O)CC(=O)Nc2ccc(Br)cc2)n1 36396101 XSXMGRPRTAJZCA-UHFFFAOYSA-N 402.270 2.338 0 40 HEAB Cc1noc2nc(-c3cnn(C)c3)cc(C(=O)N3CCN(Cc4ccncc4)CC3)c12 36619505 SKKCMAQZJFKIIA-UHFFFAOYSA-N 417.473 2.285 0 40 HEAB O=C(NCc1ccnc(N2CCOCC2)c1)Nc1ccccc1N1CCC(O)CC1 58018666 MECQTTSJWQGQOQ-UHFFFAOYSA-N 411.506 2.201 0 40 HEAB CCOc1ccccc1-n1ccn(CC(=O)Nc2cc(C)ccc2OC)c(=O)c1=O 67256726 YNBCKVZGCKURDX-UHFFFAOYSA-N 409.442 2.354 0 40 HEAB COC(=O)/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@@H]12 72320540 JAGNFEYYASZAOT-MRBFPIOBSA-N 404.459 2.244 0 40 HEAB biogenic,in-vitro CCCn1cc(NC(=O)C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2C)cn1 79111283 KUESBIWXGWFHHJ-UHFFFAOYSA-N 421.523 2.256 0 40 HEAB COc1ccc2[nH]c3c(c2c1)CN(C(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O)CC3 85879462 GASIBMLQNSGAFQ-FQEVSTJZSA-N 418.453 2.202 0 40 HEAB biogenic O=C(NCCNC(=O)c1ccco1)c1cn(-c2ccc(Br)cc2)cn1 89794360 BBBJOPHBYXBMDK-UHFFFAOYSA-N 403.236 2.388 0 40 HEAB COCCN1C(=O)[C@H]2[C@@H]3C=Cc4ccccc4N3[C@H](C(=O)c3cccs3)[C@@H]2C1=O 101471222 CSEZIKXGSARMAM-KANFNMMFSA-N 408.479 2.463 0 40 HEAB Cn1c(=O)n2n(c1=O)C1(COC(c3ccccc3)c3ccccc3)[C@@H]3[C@@H]4C2[C@H]2[C@H]([C@@H]34)[C@H]21 104283229 QXZGEFKPNBLQFJ-RQKQGNIQSA-N 413.477 2.156 0 40 HEAB CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)cc1 223669805 VEWBKNIBSXCNBI-UHFFFAOYSA-N 408.501 2.127 0 40 HEAB O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 224328899 NDDUXYNJJWZTAV-UHFFFAOYSA-N 421.423 2.294 0 40 HEAB CSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)s1 225542899 GEXDKXJAJZDMBY-JTQLQIEISA-N 416.525 2.439 0 40 HEAB CNC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2ccccc2Cn2cccn2)C1 257216934 CWTFOJYAUBIUIE-QHCPKHFHSA-N 403.486 2.246 0 40 HEAB O=C1CCCN1C[C@H]1CC[C@]2(COCCN(Cc3ccc(-n4ccnc4)cc3)C2)O1 306130524 JIVKQAVOUAAOSG-GGAORHGYSA-N 410.518 2.245 0 40 HEAB Cc1cccnc1NC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C 409153611 MINBBPGQXTYGLG-UHFFFAOYSA-N 410.503 2.108 0 40 HEAB CC1(C)Cc2cccc(OCC(=O)N3CCCc4cnc(N5CCOCC5)nc43)c2O1 675008158 FIHJOPAGIVXQKT-UHFFFAOYSA-N 424.501 2.385 0 40 HEAB COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCN1CCC2(CC1)OCCO2 2261687 ADHUVMWOLLHDOM-UHFFFAOYSA-N 405.426 2.261 0 40 HEAB COc1cc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc(OC)c1 2623999 WBCIPPUXHNCASY-JOCHJYFZSA-N 409.442 2.426 0 40 HEAB Cc1cc(C(=O)COC(=O)Cn2cnc3ccccc3c2=O)c(C)n1C[C@@H]1CCCO1 3295452 WDJJQPSUCHMPTA-KRWDZBQOSA-N 423.469 2.420 0 40 HEAB COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cc(-c2cccs2)nc2ccccc12 3331704 YTCWYRBADDTZAP-KRWDZBQOSA-N 409.467 2.467 0 40 HEAB COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1ccc2c(c1)OCCO2 3491370 DAZLMTIKQLSDCX-UHFFFAOYSA-N 413.459 2.481 0 40 HEAB CCc1ccc(NC(=O)[C@H]2CC(=O)N=C(N3CCN(c4ccccc4)CC3)N2)cc1 5274249 XWVDPMAFEVGDFO-HXUWFJFHSA-N 405.502 2.254 0 40 HEAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1)C(=O)NC1CCCC1 5365608 GBEAOKXFFPQMEY-CQSZACIVSA-N 420.487 2.362 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2c(=O)cnc3ccccc32)cc1 6646482 UAYUVAMWZYRJDD-UHFFFAOYSA-N 414.487 2.066 0 40 HEAB CCOc1cc(C(=O)CCC(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1O 6653419 QQXAJMXECNSJTN-UHFFFAOYSA-N 400.431 2.331 0 40 HEAB Cc1cccc(N2CCN(S(=O)(=O)c3c(C)nc4sccn4c3=O)C[C@@H]2C)c1 6786363 GPHMSSPNKKJPPV-AWEZNQCLSA-N 418.544 2.272 0 40 HEAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CN(C)c2ccccc2)c(=O)[nH]c1=O 6822498 PRNOMIDJEPGYDE-UHFFFAOYSA-N 415.538 2.434 0 40 HEAB O=C(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 6865284 GOZIVANWCZLZDO-OVCLIPMQSA-N 414.483 2.216 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(C(=O)NC[C@H]2COc3ccccc3O2)c1 6946869 OGCOHSBDJNKIPT-INIZCTEOSA-N 404.488 2.287 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cccc(N3CCCC3=O)c2)cc1 6987909 UUPJUWXRCGGPPC-AWEZNQCLSA-N 417.487 2.128 0 40 HEAB O=C(c1ccc2c(c1)OCO2)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 7737345 OVDIXTVLPMXWOQ-HNNXBMFYSA-N 407.426 2.473 0 40 HEAB CC(=O)NCc1ccc(C(=O)COC(=O)CSc2ncnc3sccc23)o1 7783015 YCEGQIWMLNODET-UHFFFAOYSA-N 405.457 2.439 0 40 HEAB CSCc1ccc(C(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 8021049 UPLYWYMMPRADFK-UHFFFAOYSA-N 409.533 2.301 0 40 HEAB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)c(OC)c1 8036823 XGLRPTIWQVGAEK-CYBMUJFWSA-N 416.405 2.378 0 40 HEAB NS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCCc3ccccc32)ccc1Cl 8282575 RYGQTORLYHYOLW-UHFFFAOYSA-N 408.863 2.124 0 40 HEAB CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1nncs1 9303569 DBZOEPVDNQMPDI-UHFFFAOYSA-N 421.483 2.201 0 40 HEAB COc1ccc(OCCN(C)S(=O)(=O)c2cc(NC(C)=O)ccc2OC)cc1 9606081 WICGUAGQDNVDPN-UHFFFAOYSA-N 408.476 2.362 0 40 HEAB Nn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 9963989 UXGLNSQTYMWZOR-UHFFFAOYSA-N 417.422 2.170 0 40 HEAB O=S(=O)(NCCOc1ccc2nnc(-c3ccccc3)n2n1)c1ccccc1F 11694533 RTUFSOPGYHCVJN-UHFFFAOYSA-N 413.434 2.288 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H]3CN(C(=O)CC(C)C)C[C@@H]32)cc1 12188195 GHEMUTASOWIGBJ-APWZRJJASA-N 407.536 2.303 0 40 HEAB O=C(COC[C@H]1CCCCO1)N1CCC[C@@H](c2cc(C(F)F)n3ncnc3n2)C1 12407022 YPPNKVMJIQSZFH-ZIAGYGMSSA-N 409.437 2.354 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)c1 12605557 QUMRSVSBPBQRRY-UHFFFAOYSA-N 411.549 2.421 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)NC2CCN(Cc3ccccc3)CC2)cc1 12999736 FDBUFAGUTINAJS-UHFFFAOYSA-N 415.559 2.444 0 40 HEAB COc1ccc(CN(C)C(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c(OC)c1OC 13145917 YQXYGVRZVHSDGM-HOTGVXAUSA-N 418.490 2.236 0 40 HEAB O=C(CN1CCN(C(=O)[C@@H]2CCCO2)CC1)Nc1ccc(OC(F)F)c(Cl)c1 16379036 LMOYDJJLAMVCGW-HNNXBMFYSA-N 417.840 2.203 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)N[C@@H](C)c3ccco3)n2N)cc1OC 19012415 VFSYPIDXVJLJPU-NSHDSACASA-N 403.464 2.239 0 40 HEAB CC(C)(C)C(=O)N1CCC[C@H]1c1cc2nc3c(c(O)n2n1)CN(C(=O)C1CC1)CC3 19081312 HJLVCCQKCNFDJS-KRWDZBQOSA-N 411.506 2.439 0 40 HEAB Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)c4ccn(C(F)F)n4)[C@H]3C2)cc1 19211871 HEYQPWMQRQMLMC-INWMFGNUSA-N 410.446 2.026 0 40 HEAB Cc1cccc(CCC(=O)N2CCC(O)(Cn3cnc4ccccc4c3=O)CC2)n1 19236083 ZALJMWJPQXUCDT-UHFFFAOYSA-N 406.486 2.086 0 40 HEAB COc1ccc(OCC(=O)N2CC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc1 19556711 SXDAEQVKSPRLAK-MRXNPFEDSA-N 406.442 2.235 0 40 HEAB Cc1ncsc1-c1nnc([C@@H]2CCCCN2S(=O)(=O)c2cnn(C)c2C)o1 19562737 JCKXEDYWNPTFHU-LBPRGKRZSA-N 408.509 2.459 0 40 HEAB COCCn1c(=O)n(C)c(=O)c2ccc([C@H]3CCCN(CCc4ccccc4)C3)nc21 19743038 JLJLTKLXUGAJTB-IBGZPJMESA-N 422.529 2.164 0 40 HEAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)cc1 20006399 DKEHGDVWYNAMCF-HNNXBMFYSA-N 415.515 2.416 0 40 HEAB CCc1ccc(-n2c(=O)[nH]c(O)c([C@H]3NCCc4cc(OC)c(OC)cc43)c2=O)cc1 20410454 WRVFUZUNWYBQFO-FQEVSTJZSA-N 423.469 2.046 0 40 HEAB biogenic COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 21117278 TXRZZSNHQDJJHA-UHFFFAOYSA-N 422.528 2.447 0 40 HEAB CNS(=O)(=O)c1cc(-c2cc(C(=O)NC3CCCCCC3)n[nH]2)ccc1OC 21659940 XCYGCYIACFBGOE-UHFFFAOYSA-N 406.508 2.446 0 40 HEAB Cc1ccc([C@H](CNC(=O)C(=O)N[C@H](C)c2ccccc2)N2CCN(C)CC2)cc1 22582906 LOYNHUJRJWPOHC-KNQAVFIVSA-N 408.546 2.277 0 40 HEAB Cc1ccc([C@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)N2CCOCC2)cc1 23106888 AUQYIAOYZDRRFN-FQEVSTJZSA-N 415.921 2.454 0 40 HEAB CC(=O)N1c2ccc(S(=O)(=O)NCCOc3ccc4c(c3)OCO4)cc2C[C@@H]1C 23143709 PTAQJGNANBNBQO-ZDUSSCGKSA-N 418.471 2.070 0 40 HEAB CC(=O)c1cccc(OC[C@H](O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)c1 24969438 PVYSFFFIASOIJA-GOSISDBHSA-N 422.416 2.364 0 40 HEAB CCN(CC(=O)NC(C)(C)C)C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1 26284219 VJIISRGIQRFYCJ-UHFFFAOYSA-N 417.554 2.036 0 40 HEAB COC(=O)c1ccc(CN(C)C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1 30204207 VPMFICUCJCTJAT-INIZCTEOSA-N 410.426 2.213 0 40 HEAB CCN(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc(Br)cc1 39985326 LFKORUJOJBITMN-UHFFFAOYSA-N 401.282 2.369 0 40 HEAB COc1cccc(CC(=O)NC2CCN(C(=O)c3cn(-c4ccccc4)nn3)CC2)c1 49405792 VLLHDSUDUISUMX-UHFFFAOYSA-N 419.485 2.239 0 40 HEAB CCCn1c(=O)c2sccc2n(CC(=O)Nc2cc(OC)ccc2OC)c1=O 57478844 BZXGCJFPSWTMCJ-UHFFFAOYSA-N 403.460 2.291 0 40 HEAB CN1CCN(c2ccccc2NC(=O)C(=O)NCCc2cccc(Cl)c2)CC1 58201314 AKRYDUVUVWBECH-UHFFFAOYSA-N 400.910 2.389 0 40 HEAB Cc1ccc(C[C@H](CNC(=O)Cn2nc(-c3ccccc3)ccc2=O)C(=O)O)cc1 95425422 LMCIMTZZJGZVLN-LJQANCHMSA-N 405.454 2.278 0 40 HEAB COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1c(O)nc2ccc(Cl)cn2c1=O 96115929 FSSOUCRKPHWKKV-LBPRGKRZSA-N 404.806 2.463 0 40 HEAB biogenic CCN(CC)C(=O)[C@H]1Cn2ccnc2C2(CCN(C(=O)NC3CCCC3)CC2)O1 96144878 PKTIACANKMXTJT-QGZVFWFLSA-N 403.527 2.094 0 40 HEAB COCCNC(=O)c1ccc2ccc(N3CCN(C(=O)c4ccccc4)CC3)n2c1 96155984 WZJZRGFTXDJEPR-UHFFFAOYSA-N 406.486 2.278 0 40 HEAB COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)[C@]3(C)O[C@@H]3C(=O)[C@@H]12 100305280 TZDGPAORZKZPBB-XWGBLFGISA-N 402.057 2.189 0 40 HEAB COc1ccc(CN(C)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1OC 223153062 CLEFFWKABIRFJC-UHFFFAOYSA-N 406.504 2.124 0 40 HEAB COc1cccc(S(=O)(=O)N2CCC[C@@](COc3ccccc3)(CC(N)=O)C2)c1 257215321 CPOVOYBODAAMKQ-OAQYLSRUSA-N 418.515 2.421 0 40 HEAB CN1CCN(C(=O)c2ccn(C)n2)C[C@H]1c1nnn2cc(-c3cccc(F)c3)ccc12 306129781 IMTFBMJEEGFEPE-FQEVSTJZSA-N 419.464 2.398 0 40 HEAB CC(C)CN(C)S(=O)(=O)N[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O 539780992 KFPDPWYCBCIXQM-AWEZNQCLSA-N 409.430 2.113 0 40 HEAB CC[C@](C)(NCCc1c[nH]c2ccccc12)c1nnnn1CCCN1CCOCC1 575443632 FEKXQIAFCVPZOE-QFIPXVFZSA-N 411.554 2.334 0 40 HEAB Cc1cncnc1N1CCC2(CC[C@H](CNC(=O)CC3CCOCC3)OC2)CC1 585101217 OMXADUZUUFZYRY-LJQANCHMSA-N 402.539 2.484 0 40 HEAB CCN(Cc1ccncc1)C[C@@]1(O)CN(C(=O)c2ccc(Cl)cc2)CC[C@@H]1O 585285622 RBDKPBQQCWQTKL-PZJWPPBQSA-N 403.910 2.195 0 40 HEAB COC(=O)c1c(C(=O)NCc2ccccc2)ncn1C[C@H](O)COc1ccccc1 2447400 MSBAVOSCDPTMNN-KRWDZBQOSA-N 409.442 2.040 0 40 HEAB CN1CCN(S(=O)(=O)c2ccc(N(C)Cc3c(F)cccc3Cl)nc2)CC1 3420885 WMLBWRHTKUTWSV-UHFFFAOYSA-N 412.918 2.447 0 40 HEAB CCN(C(=O)CSc1nnc(-c2ccccc2)n1CC)[C@@H]1CCS(=O)(=O)C1 3522781 BNRACNNRTRKXLJ-OAHLLOKOSA-N 408.549 2.093 0 40 HEAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3O)cc2)nn1 4371743 CEKUKBDPLSQLJL-UHFFFAOYSA-N 400.416 2.244 0 40 HEAB CC(C)NC(=O)[C@H](C)Oc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1 5060414 ABIYTXYOZPZNTJ-AWEZNQCLSA-N 420.487 2.186 0 40 HEAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O 6515369 APCOVGWBFDXUCP-UHFFFAOYSA-N 423.469 2.060 0 40 HEAB CC1(C)Cc2cccc(OCC(=O)OCC(=O)N3CC(=O)Nc4ccccc43)c2O1 7778467 DGOYZESUBUMSDD-UHFFFAOYSA-N 410.426 2.307 0 40 HEAB O=C(CSc1nnc2n1CCCCC2)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 8327638 MXUIVTDOQWNOJR-MRXNPFEDSA-N 420.560 2.317 0 40 HEAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O 8502408 XUIQLKNUFSGRQW-HXOBKFHXSA-N 423.469 2.142 0 40 HEAB COCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1c(F)cccc1F 8943548 WHUNRARUCRWEMS-UHFFFAOYSA-N 422.461 2.315 0 40 HEAB C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)Nc1ccc2c(c1)OCCCO2 9516128 NOASDEWKARESIP-CQSZACIVSA-N 419.503 2.127 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3ccccc3C)CC2)cc1 9676848 ZPQTWTLWSFEQKD-UHFFFAOYSA-N 418.515 2.352 0 40 HEAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN(C)C)c2ccc(F)cc2)cc1 10111376 ZKFRLKFOTSLLJC-UHFFFAOYSA-N 407.511 2.397 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCCN1CCCC1)c1cc(Cl)ccc1Cl 10450109 CITWMQUYPVSWSX-UHFFFAOYSA-N 408.351 2.362 0 40 HEAB Cc1noc(C)c1C(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1 12187116 DEKUPVXNLSVSKR-UHFFFAOYSA-N 416.865 2.322 0 40 HEAB CC(=O)N1Cc2cc(C)ccc2O[C@@]2(CCCN(C(=O)CCCn3cncn3)C2)C1 12365371 UEEPHMRAEFRWJM-JOCHJYFZSA-N 411.506 2.169 0 40 HEAB Cc1cccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)CC2)c1 12927602 LQCSNDYPZKYDOX-QWFCFKBJSA-N 407.580 2.242 0 40 HEAB S=C(NCCCN1CCOCC1)N1CCN(c2nsc3ccccc23)CC1 13729849 SQEQNZZRSMAFPC-UHFFFAOYSA-N 405.593 2.015 0 40 HEAB C[C@H](NC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)C1CC1 14200297 RSKMRWDUJTZLBV-ZDUSSCGKSA-N 402.472 2.422 0 40 HEAB C[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCN(S(=O)(=O)N4CCCC4)C3)cc2N1 19574972 DLBNZHHWQVFUBF-YRGRVCCFSA-N 407.462 2.321 0 40 HEAB Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCC[C@@H]2CN(C(=O)CC(C)C)C[C@@H]21 19577918 PNXFPHDYJUMZNU-KGLIPLIRSA-N 402.948 2.040 0 40 HEAB CO[C@H]1CCC[C@@H](C(=O)N2C[C@@H](c3ccc(F)c(F)c3)[C@@]3(COCCC(=O)N3)C2)C1 19592636 JEJJMJMZMVRTLV-VLMPBXDWSA-N 422.472 2.371 0 40 HEAB CCC(CC)C(=O)N1CCC[C@@H](N2C(=O)NC3(CCN(CC(C)C)CC3)C2=O)C1 19699722 VRURCDRRHMUZRC-GOSISDBHSA-N 406.571 2.456 0 40 HEAB COc1ccccc1S(=O)(=O)N(C)Cc1cc(N(C)C)nc([C@@H]2CCCCN2)n1 19709871 DUHVMPMLJZFEKS-INIZCTEOSA-N 419.551 2.187 0 40 HEAB O=C(NCc1cccnc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007692 HDFLDXVEOWJRSX-FQEVSTJZSA-N 413.474 2.427 0 40 HEAB O=C(C[C@@]1(O)C(=O)N(CN2CCC3(CC2)OCCO3)c2ccccc21)c1ccccc1 20428601 LSRDXLPKJCLXBG-DEOSSOPVSA-N 422.481 2.290 0 40 HEAB CC(C)Oc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 22392381 JHVBDTJJHKBIFG-UHFFFAOYSA-N 420.487 2.285 0 40 HEAB O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCNC1=O 22785789 PBNYFWQZKPKXEH-UHFFFAOYSA-N 414.456 2.224 0 40 HEAB O=C(CSc1nnnn1C1CCCC1)NCC1(N2CCOCC2)CCCCC1 23653021 GVPQXSFPAYJVBW-UHFFFAOYSA-N 408.572 2.032 0 40 HEAB Cc1ccc(-c2noc(COC(=O)CCNS(=O)(=O)c3ccccc3)n2)cc1 28337846 KGHQEFXGHKGXLC-UHFFFAOYSA-N 401.444 2.457 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2cccc(N3CCCC3=O)c2)cc1 31779759 ARBDYQYPRQYPKA-UHFFFAOYSA-N 415.515 2.059 0 40 HEAB COC(=O)C[C@H](NC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1)C(=O)OC 32069685 BSWODKXIGKTCNL-OCCSQVGLSA-N 405.476 2.290 0 40 HEAB COc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)cc1O 33271372 DQKRIDBJNUFDKO-ZDUSSCGKSA-N 405.418 2.115 0 40 HEAB CCN1CCN(c2ccc(CNC(=O)c3cnc4c(cnn4C(C)C)c3)cn2)CC1 40118612 BXTXQYZUDYTFGP-UHFFFAOYSA-N 407.522 2.479 0 40 HEAB CCOC(=O)c1cccc(NC(=O)Cn2ncc3ccc(OC)c(OC)c3c2=O)c1 40266889 HVBIYUAGOCGEQL-UHFFFAOYSA-N 411.414 2.229 0 40 HEAB Cc1cc(F)ccc1S(=O)(=O)NCCCNS(=O)(=O)c1ccc(F)cc1C 48301742 KEZKRDJKXALOMO-UHFFFAOYSA-N 418.487 2.229 0 40 HEAB C1=CC[C@H]([C@@H]2N=C3NCN(CCN4CCOCC4)CN3c3nc4ccccc4n32)CC1 59620018 PPLXVXULBDMRMN-GHTZIAJQSA-N 421.549 2.220 0 40 HEAB CCNC(=O)CN1CCCN(C(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)CC1 60093237 CXJIUCBCQVVDDR-ZDUSSCGKSA-N 402.322 2.431 0 40 HEAB COc1ccc([C@H]2CC(O)=Nc3c2c(=O)[nH]n3C2CCCC2)cc1OCC(N)=O 72401071 ZOAGSDXBODSUDH-CYBMUJFWSA-N 400.435 2.288 0 40 HEAB COc1ccc(COC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cn1 78949387 AAOVIMPCEJPOGA-HUUCEWRRSA-N 420.487 2.245 0 40 HEAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)N3CC[C@@](C)(O)C3)ccc2Cl)C1 79000031 JVGHJGXAIBBDMO-FZKQIMNGSA-N 400.928 2.358 0 40 HEAB COc1ccc2cc(C(=O)Nc3cccn(CCS(C)(=O)=O)c3=O)c(C)nc2c1 95977083 MKDZTYDIZXLZBQ-UHFFFAOYSA-N 415.471 2.010 0 40 HEAB COC(=O)[C@H]1C=CCN1C(=O)[C@H]1C[C@@H]2CC[C@]1(C)C[C@@]21NC(=O)c2ccccc2O1 100181233 QVIPMWWLZHLPJR-MYVHIOSLSA-N 410.470 2.271 0 40 HEAB O=C(C1CC1)N1CCc2nc3cc([C@H]4CCCCN4C(=O)C4CC4)nn3c(O)c2C1 100234798 JUEILYGCSHBXJP-GOSISDBHSA-N 409.490 2.193 0 40 HEAB O=C(COc1ccccc1)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1 101661587 UOMLAPGCWHLPJU-UHFFFAOYSA-N 407.470 2.428 0 40 HEAB COc1ccc(Cl)cc1NC(=O)COC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 102129876 LRSHCRBHYLQJPV-OKILXGFUSA-N 420.849 2.172 0 40 HEAB COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1C1=C[C@@H](OC)[C@H](OC)C=C1 103138414 MVCKTNYWJVFVKB-OAGGEKHMSA-N 411.410 2.139 0 40 HEAB O=C(O)c1cc(S(=O)(=O)NCCc2ccccc2)ccc1NC[C@@H]1CCCO1 217616360 JEPNLSVQUZHDRR-INIZCTEOSA-N 404.488 2.497 0 40 HEAB CC(C)CN1c2ccccc2C2(CCN(C(=O)c3ccn(C)n3)CC2)S1(=O)=O 306128161 GSJGJURXCQCMJT-UHFFFAOYSA-N 402.520 2.357 0 40 HEAB Cn1cncc1CN1CC[C@@]2(COCc3cnc(N4CCC(F)(F)CC4)nc32)C1 306140566 UXMFINSMMISVRA-IBGZPJMESA-N 404.465 2.120 0 40 HEAB COc1ccccc1CNS(=O)(=O)c1ccc(O[C@@H](C)C(=O)NC(C)C)cc1 408609473 TUTXWOZUMWMACX-HNNXBMFYSA-N 406.504 2.466 0 40 HEAB COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1ccccc1-n1nnnc1C 524730250 BGSWAJQPVBIKKV-AZUAARDMSA-N 412.538 2.324 0 40 HEAB biogenic O=C(NCc1nc(Cc2ccccc2)no1)c1c(-n2cnnn2)sc2c1CCC2 524735818 ZWFPDVJNOUVTLC-UHFFFAOYSA-N 407.459 2.116 0 40 HEAB CC(=O)Nc1ccc(-c2cnc3n2CCN(C(=O)[C@H](O)Cc2ccccc2)CC3)cc1 585111639 YWQXKRJGANAXSK-JOCHJYFZSA-N 418.497 2.497 0 40 HEAB O=C(CN1CCC(N2CC(=O)N(CC(F)(F)F)C2=O)CC1)OCc1ccccc1 585148446 BIVLJTAPPFGYQQ-UHFFFAOYSA-N 413.396 2.021 0 40 HEAB CC(C)(C)c1cn2nc(N3CCN([C@H]4CCN(CC(F)(F)F)C4=O)CC3)ccc2n1 2086860257 JKYSILDGPLOLCH-AWEZNQCLSA-N 424.471 2.312 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)c1 3295121 GXIMPZCDKFEBPN-UHFFFAOYSA-N 418.258 2.092 0 40 HEAB CC(C)CCn1c(SCC(=O)OCC(=O)NC2CC2)nc2ccccc2c1=O 3384163 FZNZILCOBDPJBZ-UHFFFAOYSA-N 403.504 2.357 0 40 HEAB CCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OC)[C@@H]1c1ccc(C)cc1 4517166 NXTSJJGPEROZAG-WCQYABFASA-N 402.472 2.174 0 40 HEAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)c1cccs1 4555506 FQIWMJPEWOWORH-NSHDSACASA-N 406.847 2.321 0 40 HEAB COc1cc(CNC(=O)c2nc(-c3ccc4c(c3)OCO4)no2)cc(OC)c1OC 4745625 UBOMOUFIUNWGNU-UHFFFAOYSA-N 413.386 2.421 0 40 HEAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 6235871 OARUBSPQLSWVFS-UHFFFAOYSA-N 418.471 2.055 0 40 HEAB CCN1C(=O)N/C(=C/c2cc(I)c(OC)c(OC)c2)C1=O 6951227 SNWCCIMMDPHOJR-UXBLZVDNSA-N 402.188 2.221 0 40 HEAB CC(=O)Nc1ccc(C(=O)COC(=O)CCN2C(=O)COc3ccccc32)c(F)c1 7224628 WLOVLJIHKGGLGT-UHFFFAOYSA-N 414.389 2.326 0 40 HEAB CNC(=O)[C@H]1CN(CC(=O)Nc2ccccc2Br)c2ccccc2O1 7253321 BWOAFQGLSDZKLB-MRXNPFEDSA-N 404.264 2.401 0 40 HEAB Cc1ccc(C)c(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)c1 9001573 BWDSWLAEPCCACO-UHFFFAOYSA-N 415.453 2.257 0 40 HEAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)c1nccnc1N 10141599 SCOXARWUKUPOCB-UHFFFAOYSA-N 416.415 2.353 0 40 HEAB CCOc1ccc(NC(=O)CSc2nc(=O)n(CCO)c3c2CCCC3)cc1 10256659 PSHPVUKWYOSXOY-UHFFFAOYSA-N 403.504 2.244 0 40 HEAB COc1cccc(-c2nnc(O)c3c2[C@H](c2ccc(O)c(OC)c2)n2nnnc2N3)c1 10296977 SLQVADMSOGOABN-SFHVURJKSA-N 419.401 2.253 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)CNC(=O)NCc3ccc(C)cc3)CC2)cc1 11240742 LKOZPWOBKSSBBX-UHFFFAOYSA-N 408.502 2.346 0 40 HEAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@H](NC(=O)[C@@H]2CCS(=O)(=O)C2)C1 12221149 QSOCQHZRKXRGDF-RHSMWYFYSA-N 400.504 2.103 0 40 HEAB O=C(NCCNC(=O)c1cccs1)c1nc(-c2ccc(Br)o2)no1 12374954 SEMRMYISSRSHNF-UHFFFAOYSA-N 411.237 2.313 0 40 HEAB CCn1c(SCC(=O)NCc2ccc(C)cc2)nnc1-c1cn(C)nc1OC 12422631 JPSFEWLAXNXJEY-UHFFFAOYSA-N 400.508 2.424 0 40 HEAB CC[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(c1ccc(F)cc1)S(C)(=O)=O 13715705 GNEINBORTIHQLD-MRXNPFEDSA-N 408.451 2.415 0 40 HEAB O=C(CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1)Nc1nccs1 15107359 HMYZUKMOBHPJLM-UHFFFAOYSA-N 402.436 2.411 0 40 HEAB CC[C@@H](NC[C@H](O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1)C(=O)O 17268574 DEHXSMCVBKYMLA-PKOBYXMFSA-N 424.494 2.143 0 40 HEAB COc1cc2cc(N)c(C3CCN(C(=O)[C@@H](C)n4cncn4)CC3)nc2cc1OC 19077919 BVGTXOZAXFZKEZ-CYBMUJFWSA-N 410.478 2.393 0 40 HEAB COc1ccc(OC)c(C(=O)N2CCN(Cc3cc(-c4cccnc4)nn3C)CC2)c1 19289029 FKSGZKXOFFNUGK-UHFFFAOYSA-N 421.501 2.457 0 40 HEAB O=C(CCCN1C(=O)CCC1=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 19346468 SDLBSRVBTZJUAQ-UHFFFAOYSA-N 414.893 2.466 0 40 HEAB CNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CCN(C(=O)c1sc(C)nc1C)C2 19707310 GOVZYWBNJMBBJB-INIZCTEOSA-N 414.535 2.474 0 40 HEAB CNc1nc([C@@H]2CCCN(C(=O)Cc3cccc(OC)c3)C2)nc2c1CCN(C)C2 19708726 IADKILKDAJUMAC-QGZVFWFLSA-N 409.534 2.464 0 40 HEAB CCc1nccn1[C@H](C)C(=O)N1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O 19718532 CWVCTTYWLOFVRG-MRXNPFEDSA-N 409.490 2.120 0 40 HEAB Cc1cnc(C(=O)N2CCCC[C@@H]2C2CCN(C(=O)c3cncnc3C)CC2)cn1 19746998 QKYYLDQGBWVESP-HXUWFJFHSA-N 408.506 2.431 0 40 HEAB Cn1cc(C(=O)NCc2ccccn2)c(CC2CCN(C(=O)c3ccccn3)CC2)n1 19756554 ABRNIIMIULSXTR-UHFFFAOYSA-N 418.501 2.235 0 40 HEAB CNS(=O)(=O)c1cc(-c2cc(C(=O)NCc3cccc(C)c3)n[nH]2)ccc1OC 21806280 XVQBZNFVVXMFTN-UHFFFAOYSA-N 414.487 2.232 0 40 HEAB CNC(=O)[C@H]1CN(CC(=O)Nc2cc(Cl)c(OC)cc2OC)c2ccccc2O1 23055330 RJVPLDCGUSKYEB-GOSISDBHSA-N 419.865 2.309 0 40 HEAB CCOc1ccc2oc(C(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c(C)c2c1 24115016 URCAOEWMXGAUHP-OAHLLOKOSA-N 406.504 2.085 0 40 HEAB CCOC(=O)C1=C(CN(CC)C[C@@H]2COc3ccccc3O2)NC(=O)N[C@@H]1CC 31173734 BIUHEPAKNXWRLX-HUUCEWRRSA-N 403.479 2.057 0 40 HEAB COC(=O)c1ccccc1NCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 40005732 WPXWPCCOPCXCQV-INIZCTEOSA-N 408.520 2.234 0 40 HEAB CC(=O)Nc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1 44842612 JTBQEBGAVBCPFB-UHFFFAOYSA-N 408.455 2.036 0 40 HEAB Cc1ccc(NC(=O)Cn2cnc3nc(N4CCOCC4)sc3c2=O)c(Cl)c1 45970450 PLSKCLFTTANDDO-UHFFFAOYSA-N 419.894 2.290 0 40 HEAB Cc1ccccc1Nc1nc(N)nc(COC(=O)c2n[nH]c(=O)c3ccccc23)n1 46586091 HJAQTMSIDULAFG-UHFFFAOYSA-N 403.402 2.099 0 40 HEAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)NCC(=O)Nc2ccccc2)CC1=O 47898408 YUKNUTWHVWLXBT-ZDUSSCGKSA-N 401.850 2.456 0 40 HEAB O=C(Cn1cccc(S(=O)(=O)N2CCCC2)c1=O)Nc1ccc(Cl)cc1F 49408945 KPLLCPPKTYOVFN-UHFFFAOYSA-N 413.858 2.064 0 40 HEAB O=S1(=O)CC[C@@H](N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)C1 58176611 BFMGPVWAMQQFTA-QGZVFWFLSA-N 409.515 2.001 0 40 HEAB CCN(CC)C(=O)Cn1c(=O)n(Cc2ccccc2OC)c(=O)c2sccc21 67205352 YWBZSFBRZUJESJ-UHFFFAOYSA-N 401.488 2.150 0 40 HEAB O=C(CN1CCC2(CC1)NC(c1ccccn1)=NO2)NCc1ccc(F)c(Cl)c1 67317508 GJHMSWJYWPNRIW-UHFFFAOYSA-N 417.872 2.264 0 40 HEAB NC(=O)c1ccsc1NC(=O)CN1CCCC[C@@H]1CNC(=O)Nc1ccccc1 72276837 JOILNGTUYSGFKY-OAHLLOKOSA-N 415.519 2.462 0 40 HEAB Cc1nn(C)c(Cl)c1S(=O)(=O)N1C[C@H]2CCC[C@](O)(c3cccnc3)[C@@H]2C1 72342991 HLZCBYGVBQGGJK-SIIHOXLZSA-N 410.927 2.085 0 40 HEAB O=C(CN1CCOCC1)N1CCC[C@@H](c2nnc(-c3nccc4ccccc34)o2)C1 72390127 HUDHYHSZXXATRM-QGZVFWFLSA-N 407.474 2.323 0 40 HEAB O=C(Nc1ccc(OC(F)F)c(F)c1)N1CCC(N[C@H]2CCS(=O)(=O)C2)CC1 95971981 PWYUWUSFKHKEAQ-ZDUSSCGKSA-N 421.441 2.200 0 40 HEAB CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H]2c3ccccc3[C@@H](NC(C)=O)[C@H]2C1 96268315 BWJMYRMPCRFETE-CWBXHPNXSA-N 405.498 2.167 0 40 HEAB COCC(=O)NC[C@H]1CC[C@H](c2nc(-c3ccc(OC)cc3)c(C(N)=O)[nH]2)CC1 100687872 OAPGZALGHLNIJD-OTVXOJSOSA-N 400.479 2.221 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=S)N[C@@H]3C[C@H]4CC[C@H]3C4)CC2)cc1 102347802 YOGOWRXUTAJWOP-VDZJLULYSA-N 421.588 2.259 0 40 HEAB CS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)c1ccccc1 224883425 NECUMBORAZCIFA-UHFFFAOYSA-N 402.516 2.317 0 40 HEAB CC[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1ccccc1)S(C)(=O)=O 225262070 JWIAVELJVKOGPR-SJORKVTESA-N 404.488 2.187 0 40 HEAB Cn1cc(CN2C[C@H](c3cccnc3)[C@]3(C2)OCCN(Cc2ccccc2)C3=O)cn1 306133915 MZDQKQLFWHTJCB-VWNXMTODSA-N 417.513 2.212 0 40 HEAB O=C(NC1CCN([C@H]2CCS(=O)(=O)C2)CC1)c1cc(-c2ccc(F)cc2)c[nH]1 390829664 FTKDWQHAJCZYMD-SFHVURJKSA-N 405.495 2.202 0 40 HEAB Cc1nc(CC(=O)N2CCO[C@](COc3ccc(Cl)cc3)(CC(N)=O)C2)cs1 585283951 GCZQMMGEQVRBLR-LJQANCHMSA-N 423.922 2.199 0 40 HEAB Cc1cc(N2CCC(COc3cc(-n4nc(C)cc4C)ncn3)CC2)n2ncnc2n1 1775970496 ONQXBTGRIBXQII-UHFFFAOYSA-N 419.493 2.321 0 40 HEAB Cc1cnc(N(C)[C@H]2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)nc1 1889250149 YVZKOZQOSDWRRI-ZDUSSCGKSA-N 404.521 2.079 0 40 HEAB O=C1C[C@H](Cn2ccn(Cc3ccc(F)cc3)c(=O)c2=O)CN1Cc1ccccc1 1889258638 ZMAZZLGRAIGIJZ-LJQANCHMSA-N 407.445 2.246 0 40 HEAB O=C1N[C@@H](S(=O)(=O)c2ccccc2)[C@@H](O)N1c1ccc(OC(F)(F)F)cc1 1396035 LZDNDOFFVLHZQE-UONOGXRCSA-N 402.350 2.233 0 40 HEAB COCCOC(=O)c1sc2ncn(CC(=O)OC3CCCCC3)c(=O)c2c1C 1784798 RGUHBCONTQROHI-UHFFFAOYSA-N 408.476 2.446 0 40 HEAB CCOC(=O)c1nnn([C@@H](CC)C(=O)Nc2ccc(OC)cc2)c1C(=O)OCC 2686869 BSOZRKPQICGUOH-AWEZNQCLSA-N 404.423 2.230 0 40 HEAB CCOC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccc(F)cc3)ccc12 2712245 BPOGOQXHEUCRFB-UHFFFAOYSA-N 412.417 2.399 0 40 HEAB COc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(C)c4)c3n2)c1OC 4274092 SLTKJGZMINOMFA-UHFFFAOYSA-N 405.414 2.200 0 40 HEAB Cc1cc(C)cc(C(=O)NCCS(=O)(=O)N2CCN(c3ccccc3F)CC2)c1 4323083 NJQZJQMDBHNJIR-UHFFFAOYSA-N 419.522 2.324 0 40 HEAB CCOC(=O)c1c(NC(=O)CNCCCN2CCOCC2)sc2c1CC[C@@H](C)C2 4747878 FOKPXPKMTXIUFB-OAHLLOKOSA-N 423.579 2.300 0 40 HEAB CC(=O)OCCNC(=O)/C(=C\c1ccc(OC(C)=O)cc1)NC(=O)c1ccccc1 4833186 NIPOFDDICBEUDN-XSFVSMFZSA-N 410.426 2.062 0 40 HEAB CS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)nn1 7428211 GNARWEHCNWLYIY-UHFFFAOYSA-N 407.448 2.487 0 40 HEAB Cc1ccc(N2CCn3c2nn(CC(=O)Nc2ccc(C)cc2C)c(=O)c3=O)cc1 8849644 CLDVLDLBRNVHDK-UHFFFAOYSA-N 405.458 2.121 0 40 HEAB Cc1oc2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2c1C 9708634 NMBMFGCUHIVTHO-UHFFFAOYSA-N 403.236 2.369 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)c2ccc(CN3C(=O)CCC3=O)cc2)n1 11170909 MHPKVSGCMRMKTA-UHFFFAOYSA-N 401.444 2.150 0 40 HEAB Cc1nc(C)n([C@@H](C)CC(=O)N[C@H](C)Cn2nc3c(C)cc4ccccc4n3c2=O)n1 12146417 GFNGICJUZVLPOG-CABCVRRESA-N 421.505 2.322 0 40 HEAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccccc1Cl 12235985 XLYZOIGRXFXHAV-LBPRGKRZSA-N 403.913 2.314 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3ccc(C)cc3)CC2)cc1 12763268 VYCCFASJUNQHSL-UHFFFAOYSA-N 418.515 2.352 0 40 HEAB COc1ccc([C@@H](C)NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1F 12767217 WMJWVTVBCGQZGM-GFCCVEGCSA-N 405.451 2.140 0 40 HEAB CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1 13097302 PKZXCYFJRRBEBL-ATVHPVEESA-N 406.398 2.396 0 40 HEAB COc1ccc(NC(=O)N2CCN(c3ccc4nnc(C5CC5)n4n3)CC2)c(OC)c1 13701039 ULHVMGSBSIRARO-UHFFFAOYSA-N 423.477 2.373 0 40 HEAB CS(=O)(=O)N(CCCC(=O)N1CC(=O)Nc2ccccc21)c1ccc(F)cc1 14400196 YKRRRGWHMQVMAQ-UHFFFAOYSA-N 405.451 2.357 0 40 HEAB O=C(NCC(=O)N1CCN(c2ccccc2Cl)CC1)c1ccc2c(c1)OCO2 15586391 YOGHRFYOTJDROR-UHFFFAOYSA-N 401.850 2.147 0 40 HEAB CS(=O)(=O)NCCc1ccc(C(=O)CSc2nnc(NC3CC3)s2)s1 16127046 JXZDSLZXZKWBDN-UHFFFAOYSA-N 418.591 2.241 0 40 HEAB COc1ccc2[nH]cc(CCN[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3=O)c2c1 18088231 RYYAKJWQLRWILU-LJQANCHMSA-N 421.453 2.412 0 40 HEAB CNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)c2cnccn2)C1 19591646 UGCYKLIUKPGGOR-HSZRJFAPSA-N 401.470 2.360 0 40 HEAB C[C@H](Cc1ccc(N(C)C)cc1)NC(=O)c1ccc(=O)n(CC(=O)N2CCCCC2)c1 19750934 WWSYADCCSLUGMI-GOSISDBHSA-N 424.545 2.288 0 40 HEAB CCNC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 19823842 MWGUELGJJAVZLR-UHFFFAOYSA-N 402.564 2.174 0 40 HEAB CC1(C)Cc2cccc(OCC(=O)OCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)c2O1 23080732 YAQYRVABALWEDI-UHFFFAOYSA-N 411.414 2.130 0 40 HEAB COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccco2)n1CC(N)=O 23347939 CXYFVCMJXGMFKZ-UHFFFAOYSA-N 401.448 2.071 0 40 HEAB Cc1cc(NC(=O)CN2CCN(C[C@@H](O)COc3ccccc3C(C)C)CC2)no1 24747710 GARFVTQMGCJEFK-GOSISDBHSA-N 416.522 2.102 0 40 HEAB C[C@H]1C[C@H]1C(=O)NCC(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 30578544 ACRWAINEVOKRGI-YVEFUNNKSA-N 405.451 2.337 0 40 HEAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1sc3c(c1C(N)=O)CCCC3)C2=O 31635904 FKAZMDFIUSIDHG-YBTHPKLGSA-N 418.519 2.165 0 40 HEAB COc1cc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC 32138146 DCXRETNJUXJBRJ-UHFFFAOYSA-N 400.475 2.436 0 40 HEAB NC(=O)Cn1cc(NC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)cn1 32932478 JFBKYJSBUMPAKI-UHFFFAOYSA-N 411.487 2.186 0 40 HEAB C[C@@]12CCC(=O)N1[C@H](C(=O)OCCCCN1C(=O)c3ccccc3C1=O)CS2 32945006 OINCHQQPTYHPSQ-MGPUTAFESA-N 402.472 2.060 0 40 HEAB CCN(C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)[C@@H]1CCS(=O)(=O)C1 33000293 ZWNHPHPEKOJEOQ-CYBMUJFWSA-N 423.560 2.142 0 40 HEAB CCCn1c(SCC(=O)c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C 35312951 DXDAZIUXBVWPRR-UHFFFAOYSA-N 406.895 2.472 0 40 HEAB CC[C@@H](C)N1C(=O)[C@H]2[C@H](CCSC)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 35375177 NVVBORDBMCXQLB-HEGJBEEJSA-N 405.495 2.098 0 40 HEAB O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc1 36614454 YQTFPZWSPHNMTP-UHFFFAOYSA-N 417.506 2.459 0 40 HEAB CN(C)[C@H](CNC(=O)c1cnn(-c2ccc(O)nn2)c1C(F)(F)F)c1ccco1 40092202 BRMDJIYNFBYXAL-LLVKDONJSA-N 410.356 2.012 0 40 HEAB COc1ccccc1-c1ccc(=O)n(CC(=O)c2ccc3c(c2)N(C)C(=O)CO3)n1 40267195 RDOVWBNKSRPEME-UHFFFAOYSA-N 405.410 2.157 0 40 HEAB O=C1C[C@H](C(=O)Nc2ccc(F)c(Cl)c2)c2c(nc(N3CCCC3)[nH]c2=O)N1 40286766 HPTCKOGMJYNLSW-JTQLQIEISA-N 405.817 2.227 0 40 HEAB COc1ccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc3nncn3n2)cc1CO 40287772 FTGXUPRTIVQMDM-CQSZACIVSA-N 405.418 2.243 0 40 HEAB COc1cccc(NC(=O)Cn2nc3c(Oc4cccc(OC)c4)nccn3c2=O)c1 49008387 ATNYOSKIKRCGJB-UHFFFAOYSA-N 421.413 2.339 0 40 HEAB CN(C)C(=O)CS(=O)(=O)c1ccc(C(=O)NCc2nc3ccccc3s2)cc1 72296572 SCVXLGJHMPGJRM-UHFFFAOYSA-N 417.512 2.088 0 40 HEAB CCN1C(=O)c2ccccc2C(=O)[C@@]2(C)CN(C(=O)[C@H](N)Cc3ccccc3)C[C@@H]12 72395497 WLDWUZRZHWYURE-REHUZNOOSA-N 405.498 2.132 0 40 HEAB COc1cc(NC(=O)CN2CCN(c3cccc(O)c3)CC2)cc(OC)c1OC 95401321 WQOKQXINYOECHJ-UHFFFAOYSA-N 401.463 2.179 0 40 HEAB COC(=O)c1ccc2c(c1)s/c(=N/C(=O)CCS(=O)(=O)c1ccccc1)n2C 95544255 RYUBHYNTQKKVBA-FMQUCBEESA-N 418.496 2.318 0 40 HEAB O=C(CN1CCN(CC(=O)Nc2cc(Cl)ccc2F)CC1)NCc1ccccc1 95947125 JOUXUWVPMOTTMA-UHFFFAOYSA-N 418.900 2.352 0 40 HEAB Cc1nc2nnc3ccc(C(=O)NCC(=O)N(C)C)cc3c2n1Cc1ccccc1 96264271 PMYPXICEBFRMHO-UHFFFAOYSA-N 402.458 2.154 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 97975463 PLBHSZGDDKCEHR-VYWZPMFSSA-N 416.514 2.374 0 40 HEAB Cc1nnc2sc([C@H](c3ccccc3)N3C(=O)c4ccccc4C3=O)nn2c1=O 199355896 DDLMBGLDNRAIQT-HNNXBMFYSA-N 403.423 2.240 0 40 HEAB O=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CCN(c2cc(-n3cncn3)ncn2)CC1 206907344 RNLVNCXJRVSUGM-UHFFFAOYSA-N 418.436 2.154 0 40 HEAB O=C(O)[C@@]1(CO)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 218218732 HPMRDBQAMUUMCI-YQQAZPJKSA-N 411.273 2.452 0 40 HEAB C[C@@H]1CCCN(CCCNC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)C1 225700811 OTECAHSBUCQRSY-MRXNPFEDSA-N 415.987 2.340 0 40 HEAB Cc1cc2nc(CCC(=O)N3CC[C@H](O)[C@@H](NC(=O)C(C)C)CC3)[nH]c2cc1C 257244527 ILTPBHIIDPMSPZ-LPHOPBHVSA-N 400.523 2.236 0 40 HEAB Cc1cc(C)cc(N([C@H](C)C(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)c1 260888396 APTVAFBFJGLACH-AEFFLSMTSA-N 418.515 2.414 0 40 HEAB O=C(c1cc(O)nc(-c2ccc(F)cc2)n1)N1CC[C@@]2(COCc3cncnc32)C1 306137448 QWMLKRWMVKNSIW-NRFANRHFSA-N 407.405 2.092 0 40 HEAB Cc1cccc(C(=O)N2C[C@H]3Cn4c(nnc4C(=O)Nc4cccc(F)c4)C[C@H]3C2)n1 306144018 YTPWVYRZYKYLIK-GJZGRUSLSA-N 420.448 2.317 0 40 HEAB CN1C(=O)C(=C(Nc2ccccc2)SCC(=O)N2CCCCC2)C(=O)N(C)C1=O 409370531 SJFUGXSEUKOEBR-UHFFFAOYSA-N 416.503 2.106 0 40 HEAB O=C(c1cc2n(n1)CCCO2)N1CC[C@H](c2ccccc2Cl)S(=O)(=O)CC1 575414531 AGKTZFGGZODDQL-MRXNPFEDSA-N 409.895 2.321 0 40 HEAB NC(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)c2cc3ccccc3[nH]2)CCO1 585282466 DSFIQPKVKRFFHM-QFIPXVFZSA-N 411.433 2.473 0 40 HEAB Cc1ccc([C@H](CNC(=O)NC[C@H](O)CN2CCc3ccccc3C2)N(C)C)cc1 620820533 JGHLOXWTDDJVEN-GOTSBHOMSA-N 410.562 2.316 0 40 HEAB O=C(c1cccnc1O)N1CCCCCc2ccccc2OC[C@@H](O)[C@@H](O)CC1 1615162389 WVFKJCOLALHTDH-RBUKOAKNSA-N 400.475 2.147 0 40 HEAB Cc1cc(NC(=O)CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)no1 2619609 RCEXHDFBLZNXDU-INIZCTEOSA-N 407.224 2.151 0 40 HEAB CCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccccc3C(=O)OCC)n12 4250190 YLRZINQCYVTEIW-UHFFFAOYSA-N 415.475 2.278 0 40 HEAB CCOCCn1c(=O)c2c(nc3n(-c4ccc(Cl)cc4)c(C)c(C)n23)n(C)c1=O 4250847 YRPOMXXGQCYCBH-UHFFFAOYSA-N 415.881 2.445 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)[C@H](C(=O)c1ccc(F)cc1)n1ccccc1=O 4700059 BMGFQGGLHLSFBB-FQEVSTJZSA-N 408.385 2.457 0 40 HEAB COC(=O)C1=NN[C@@]2(c3ccc(Cl)cc3)C(=O)N(c3cccc(C)c3C)C(=O)[C@H]12 4811336 DXKGBRWHXUWSQX-HRAATJIYSA-N 411.845 2.474 0 40 HEAB COc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)CC1=O 5193276 AWPCWJXVCIPSBY-MRXNPFEDSA-N 410.426 2.433 0 40 HEAB CCn1cc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)c(C(=O)NCc2ccco2)n1 6490202 IZMQSPVMKADGFB-KOZAUXTDSA-N 400.435 2.111 0 40 HEAB COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CSc1nnc(C(F)(F)F)n1C 7293918 ALRFOZBYBVQLHI-LBPRGKRZSA-N 414.409 2.053 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)Nc1ccc2c(c1)OCO2 8190265 VFCHESTUDGEDLG-ZDUSSCGKSA-N 405.476 2.413 0 40 HEAB CC1=NN(C(C)C)c2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C1 9059749 JYKSLZSOOWMXJQ-UHFFFAOYSA-N 400.870 2.203 0 40 HEAB COc1cccc(-n2c(=O)[nH]c(O)c([C@H]3c4[nH]c5ccccc5c4CCN3C)c2=O)c1 9348202 NCDUTPBHGOQXTD-FQEVSTJZSA-N 418.453 2.299 0 40 HEAB biogenic CCc1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1 11858208 IIYOSQQICZBHLI-CYBMUJFWSA-N 408.501 2.362 0 40 HEAB COc1cc(-c2nc(C)c(C(=O)N3CCC(C(N)=O)CC3)s2)cc(OC)c1OC 12407647 GSKONMFAARNCGQ-UHFFFAOYSA-N 419.503 2.482 0 40 HEAB Cc1cc(NC(=O)CN2CCN(C(=O)c3cccc(Br)c3)CC2)no1 12748821 QQOGALQGPRPXJN-UHFFFAOYSA-N 407.268 2.142 0 40 HEAB CCN(C(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccccc1C 12783150 DRGDIQVYQZTSKY-UHFFFAOYSA-N 415.559 2.496 0 40 HEAB O=C(NCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCCN(C(=O)c2ccco2)C1 13022838 ZEUOUOIZAGJCAK-HXUWFJFHSA-N 411.502 2.280 0 40 HEAB O=S(=O)(c1ccccc1)N1CCN(Cn2nc3n(c2=S)CCCCC3)CC1 13072166 YTIHIASYVPAQBJ-UHFFFAOYSA-N 407.565 2.104 0 40 HEAB Cc1ccc(CN2C(=O)NC3(CCN(C(=O)COc4ccccc4)CC3)C2=O)cc1 17041263 KUCKXSYTPRZYSO-UHFFFAOYSA-N 407.470 2.487 0 40 HEAB CC(C)N1C[C@H](C(=O)NCCn2ncc(-c3cnccn3)c2-c2cccs2)CC1=O 19447679 SNFUFWTWZBNTNA-OAHLLOKOSA-N 424.530 2.442 0 40 HEAB CCN1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)CC)CC3)cc2C)CC1 21759589 KYEPSJMWALRJLX-UHFFFAOYSA-N 422.595 2.137 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCC[C@H]2c2ccccc2)c1 22328752 SDDGEHGTKGZVKR-IBGZPJMESA-N 417.531 2.243 0 40 HEAB Cn1cc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c2ccccc21 23797691 PCOOXGYQCZRSAE-NRFANRHFSA-N 405.454 2.303 0 40 HEAB O=C(Cn1ncc(=O)c2ccccc21)N1CCN(Cc2nc3ccccc3s2)CC1 23882343 OWEPIGCXDNIDFP-UHFFFAOYSA-N 419.510 2.351 0 40 HEAB O=C(N[C@H]1CCS(=O)(=O)C1)c1ccn(COc2cccc(Cl)c2Cl)n1 27972571 DZEOIQRJUQYCIT-JTQLQIEISA-N 404.275 2.143 0 40 HEAB C[C@H]1CCc2nc(NC(=O)C3=NN(c4ccc(F)cc4)[C@H](C(N)=O)C3)sc2C1 29442297 DGCXHHUSTXHPKL-BONVTDFDSA-N 401.467 2.466 0 40 HEAB CCCn1c(=O)[nH]c(=O)c2cc(C(=O)N[C@H](c3ccc(OC)cc3)C3CC3)cnc21 30002851 RFNBHLWMIUEZKR-SFHVURJKSA-N 408.458 2.385 0 40 HEAB O=C(c1nnsc1NC(=O)N1CCCC[C@H]1c1cccnc1)N1CCOCC1 33436068 YCQZUCIPCQQOCF-AWEZNQCLSA-N 402.480 2.165 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)N1CC(=O)N2CCc3ccccc3[C@@H]2C1 36108762 FHMGGLKGLAQEEZ-INIZCTEOSA-N 406.891 2.479 0 40 HEAB O=C(CN1CCOCC1)N1CCN(C(=O)Nc2ccccc2Cc2ccccc2)CC1 40098872 DRTNLOTTWPJPOI-UHFFFAOYSA-N 422.529 2.286 0 40 HEAB CCN(CC)C(=O)CCCNC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1 40107661 GOWABORABYYIGM-ZDUSSCGKSA-N 412.328 2.332 0 40 HEAB C[C@@H](Sc1nc2cc(Cl)ccc2n1C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 48354948 DCXQCWSIJIUUFL-PWSUYJOCSA-N 401.941 2.353 0 40 HEAB CC1CCN(S(=O)(=O)c2ccc3nn(CCc4ccccc4)c(=O)n3c2)CC1 49407938 LZWHOCWYKOGPPB-UHFFFAOYSA-N 400.504 2.159 0 40 HEAB Cc1cc(F)c2c(c1)CCCN2C(=O)CN(C)C1=NS(=O)(=O)c2ccccc21 59265504 OBBSXMKAIAJRPV-UHFFFAOYSA-N 401.463 2.494 0 40 HEAB COc1ccc(N2C(=O)CN(Cc3ccccc3Cl)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 63389705 UXLSSUGZOPDOBR-MOPGFXCFSA-N 420.918 2.363 0 40 HEAB COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(C)s3)CC1)NS2(=O)=O 72327974 CUAKVEGHMFHGIM-UHFFFAOYSA-N 407.517 2.401 0 40 HEAB Cc1nc(C(N)=O)c2c(n1)n(-c1ccccc1F)c(=O)n2CC(=O)c1ccccc1 72396464 SIRUVWHRUXDHSH-UHFFFAOYSA-N 405.389 2.012 0 40 HEAB COc1cc(CC2CN(C(=O)CSCC(=O)Nc3cc(C)on3)C2)cc(OC)c1 79016190 HFAHUHXJVZDRPH-UHFFFAOYSA-N 419.503 2.373 0 40 HEAB COCc1nc(OC)c2c(C)c(C(=O)NC[C@@H](CO)Cc3ccccn3)sc2n1 79018816 LAWAUCGREZMLSK-ZDUSSCGKSA-N 416.503 2.131 0 40 HEAB CC[C@@H](O)CN1CCN(C(=O)Nc2ccc(-n3cncn3)c(C(F)(F)F)c2)CC1 89943340 HDDCYEMURLIING-CQSZACIVSA-N 412.416 2.207 0 40 HEAB Cc1noc(CN2CCN(C(=O)[C@H]3CCCC[C@@]3(C)NC(=O)OC(C)(C)C)CC2)n1 95451704 LSFZJJLPTASZOL-IIBYNOLFSA-N 421.542 2.496 0 40 HEAB Cc1ccnc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2)n1 100080842 VUXQBAWBTHTARM-HOTGVXAUSA-N 400.460 2.265 0 40 HEAB C[C@@H](CN1CCC[C@@H](C)C1)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl 108481288 VGRXGSNZUWUERF-OLZOCXBDSA-N 408.973 2.142 0 40 HEAB CCOc1ccc(OCC)c(S(=O)(=O)NCc2ccnc(N3CCCC3)n2)c1 224203445 ILCNKVKRHBMRKF-UHFFFAOYSA-N 406.508 2.353 0 40 HEAB Cc1cccc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 224340173 NKTNJWSMNMNAJB-UHFFFAOYSA-N 418.515 2.354 0 40 HEAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1F 224987766 GNZMTKYOTGADIU-UHFFFAOYSA-N 407.467 2.067 0 40 HEAB O=C1CCCN1Cc1cn(C2CN(C(=O)c3ccc(Oc4nccs4)cc3)C2)nn1 225632533 MOHSMPJZLSGBST-UHFFFAOYSA-N 424.486 2.346 0 40 HEAB O=C1N[C@]2(C[C@H]3CC[C@H]2C[C@@H]3C(=O)NCCCN2CCCC2=O)Oc2ccccc21 248012278 WDDPADDNJMONEF-RBJIPABNSA-N 411.502 2.070 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)[C@@H]2CCCN(C)C2)CC1 257265900 MAUDRBBAAXNZQU-VDEHWKIFSA-N 415.578 2.164 0 40 HEAB COc1c(Cl)cc(C(=O)NC(=S)Nc2nnn(CC(C)C)n2)cc1Cl 408621682 NEXNZPCBFAESRQ-UHFFFAOYSA-N 403.295 2.771 0 40 HEAB CCNS(=O)(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1OCC 408701500 YZKRAZDHGGPYCY-UHFFFAOYSA-N 406.460 2.042 0 40 HEAB O=C(NCc1nc(C2CCOCC2)no1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 575609041 XTVFJQWYFTYTLJ-ZDUSSCGKSA-N 404.854 2.286 0 40 HEAB CN(Cc1ccc(OCCN2CCOCC2)cc1)C[C@H](O)COc1ccccc1 585262582 XGDFXDPKNHLWTC-NRFANRHFSA-N 400.519 2.269 0 40 HEAB NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CN(C(=O)C[C@H]2CCCCO2)CCO1 585283224 CMTUEVFFVJPAAF-XLIONFOSSA-N 410.898 2.151 0 40 HEAB Cc1cc(Nc2cnccn2)nc([C@@H]2CCCCN2C(=O)/C=C/c2ccnn2C)n1 585291752 FQEGBYRBBIHVIZ-LXXRFIIISA-N 404.478 2.819 0 40 HEAB O=C(CCc1ccccc1)N[C@H]1CCC12CCN(C(=O)Cn1ccccc1=O)CC2 1565553644 AVNAZTGIHXSVNJ-FQEVSTJZSA-N 407.514 2.369 0 40 HEAB CC(C)(CNC(=O)c1csc(-c2ccc3c(c2)OCCO3)n1)[C@]1(O)CCOC1 1638823965 FQEGUKWZJQCUKU-FQEVSTJZSA-N 404.488 2.489 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)NCCc1ccc(-c2ccnn2C)cc1 1889237977 KQKCWIIRYXAYKP-UHFFFAOYSA-N 405.501 2.456 0 40 HEAB O=C1[C@@H]2CCCN2C(=O)N1CCCN1CCN(c2cccc(Br)c2)CC1 633299 FLFUCNSCWFDBOS-KRWDZBQOSA-N 421.339 2.388 0 40 HEAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1F 916453 PRVPIQLDKQOKMZ-UHFFFAOYSA-N 409.458 2.080 0 40 HEAB Cc1cc(C(=O)COC(=O)Cn2cnc3ccccc3c2=O)c(C)n1C[C@H]1CCCO1 3295450 WDJJQPSUCHMPTA-QGZVFWFLSA-N 423.469 2.420 0 40 HEAB Cc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4ccc5c(c4)OCO5)cnc32)cc1 4165821 BGTWQPWKMSOHFJ-UHFFFAOYSA-N 403.398 2.258 0 40 HEAB CC1=NN(Cc2ccc(Cl)cc2Cl)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1 4316625 YFNNDAKGHBPVCZ-UHFFFAOYSA-N 407.261 2.137 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 4521570 ALEXXDVDDISNDU-YQKAUVFSSA-N 404.503 2.352 0 40 HEAB Cn1c(=O)c2c(nc3n2CC(C(C)(C)C)=NN3C/C=C/c2ccccc2)n(C)c1=O 5148147 RSNGUSIKZRNERG-FMIVXFBMSA-N 406.490 2.369 0 40 HEAB CC(C)CCNC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 6133996 TWRJWXDSDJNKIZ-UHFFFAOYSA-N 423.926 2.287 0 40 HEAB COc1cc([C@H]2C(C(=O)O)=C(CO)Oc3cc4c(cc32)OCO4)cc(OC)c1OC 6403605 IVFHQTFNUWDEAD-GOSISDBHSA-N 416.382 2.296 0 40 HEAB CC(C)[C@@H](C(=O)OCc1cc(=O)n2ccsc2n1)N1C(=O)c2ccccc2C1=O 6779447 QFQLCRHOSOCSFV-INIZCTEOSA-N 411.439 2.120 0 40 HEAB CC(=O)NCc1ccc(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)s1 7425885 RCPSVUJYQQZAKJ-NRFANRHFSA-N 411.483 2.351 0 40 HEAB COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1NC(C)=O 7667893 IUTKNTITPIOFTP-UHFFFAOYSA-N 408.476 2.192 0 40 HEAB CCOc1cc2c(cc1CNS(=O)(=O)c1ccc3[nH]c(=O)[nH]c3c1)O[C@H](C)C2 8058671 AOMCVYQSDQEXOM-LLVKDONJSA-N 403.460 2.057 0 40 HEAB O=C(CN1C(=O)C(=O)N(Cc2cccs2)C1=O)c1ccc(N2CCCC2=O)cc1 8324500 ZUDFDAUUIFAFAV-UHFFFAOYSA-N 411.439 2.049 0 40 HEAB CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(F)F)c(OC)c1)n2CCOC 8670794 SFOFXJHQFOCZKX-UHFFFAOYSA-N 424.404 2.220 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1C 9037418 TUZBQANBBDFXBY-AWEZNQCLSA-N 418.471 2.064 0 40 HEAB O=C(NCc1ccccc1Cl)C(=O)Nc1ccccc1C(=O)N1CCOCC1 9306868 DEVARTACAYMVRT-UHFFFAOYSA-N 401.850 2.067 0 40 HEAB COc1ccc(Cl)cc1NC(=O)Cn1cnc2c(nnn2Cc2ccccc2)c1=O 9412620 XXPFPOUCDRQELE-UHFFFAOYSA-N 424.848 2.337 0 40 HEAB CC(C)[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N21)C(=O)NCc1ccncc1 9580822 OYUISWZNJOAHMS-SPEDKVCISA-N 424.526 2.109 0 40 HEAB Cc1c(Cl)cccc1NCCn1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 9763937 VBEMSSAEJZAEIV-UHFFFAOYSA-N 400.870 2.069 0 40 HEAB COc1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 10119341 BQVCPYLYHWOYPD-UHFFFAOYSA-N 422.528 2.231 0 40 HEAB COc1ccc(CN2CCc3c(nc(N4CCCC4)[nH]c3=O)C2)cc1Cn1cccn1 12182554 LNHPKCKTDFGPMA-UHFFFAOYSA-N 420.517 2.182 0 40 HEAB COc1ccc(NC(C)=O)cc1NC(=O)c1cc(Cl)c(OCC(N)=O)c(OC)c1 12229774 AFPCFPPYOTZMAA-UHFFFAOYSA-N 421.837 2.432 0 40 HEAB COC(=O)c1ccc(OC[C@H](O)CN2CCN(c3cccc(OC)c3)CC2)cc1 12522577 HFLUIEQYHWPRHR-LJQANCHMSA-N 400.475 2.044 0 40 HEAB O=C(c1c[nH]nc1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12559465 JCVDUWNMZVKAQJ-UHFFFAOYSA-N 414.462 2.363 0 40 HEAB COc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1 12910180 QKGUWXUYZROITH-UHFFFAOYSA-N 414.386 2.324 0 40 HEAB CCn1c(SCC(=O)NCCCN2CCCC2=O)nnc1-c1ccccc1OC 13022874 CCVCEFHEOKBLJT-UHFFFAOYSA-N 417.535 2.194 0 40 HEAB C[C@@H](OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)N1CCN(Cc2ccccc2)CC1 16221218 GHLSKFOJUYVTHZ-QGZVFWFLSA-N 419.481 2.418 0 40 HEAB COc1cccc([C@H](CNC(=O)Nc2ccc(S(N)(=O)=O)cc2)N2CCCC2)c1 18180651 XXTPRJUWHHTUAK-IBGZPJMESA-N 418.519 2.301 0 40 HEAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H]([C@@H]1CCCN(C(=O)[C@@H]3CC(=O)N(C)C3)C1)N2 19127434 GBLRICVGYDJSSE-APIJFGDWSA-N 413.444 2.196 0 40 HEAB Cc1cc(OC[C@@H](O)CN2CCN(C[C@H](O)COC(C)C)CC2)cc(C)c1Cl 19366816 XHDFSXYOJBVTGO-OALUTQOASA-N 414.974 2.100 0 40 HEAB CCN1CCN(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)CC1 19527847 MMBJDMRGRCOJNQ-UHFFFAOYSA-N 417.531 2.055 0 40 HEAB CC(C)CN1CCC2(CC1)NC(=O)N([C@H]1CCCN(C(=O)c3ccccc3)C1)C2=O 19699795 ULNHLZWXZMGTDT-IBGZPJMESA-N 412.534 2.334 0 40 HEAB CNc1nc(C2CCN(C)CC2)nc2c1CN(C(=O)COc1ccc(F)cc1)CC2 19710493 XAGKLMIJJCOGOK-UHFFFAOYSA-N 413.497 2.430 0 40 HEAB C[C@H](CCC(=O)N1CCC(c2ccc(C(=O)N(C)C)c(N)n2)CC1)N1CCCC1 19765782 XRAUPGYLNDWUOX-MRXNPFEDSA-N 401.555 2.336 0 40 HEAB CCOC(=O)c1sc(NC(=O)CN2C[C@@H](C)O[C@H](C)C2)c(C(=O)OCC)c1C 19901530 DZGSZGHIIGWSGK-VXGBXAGGSA-N 412.508 2.458 0 40 HEAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@@H]1c1ccccc1 20636914 CFNCQLHKNUXGSO-VQTJNVASSA-N 424.476 2.354 0 40 HEAB CCS(=O)(=O)c1ccc(O)c(NC(=O)[C@H]2CC(=O)N(C)[C@@H]2c2ccccc2)c1 20716870 HSKBABXSBWVVDI-HNAYVOBHSA-N 402.472 2.344 0 40 HEAB CC(C)CNC(=O)c1ccccc1NC(=O)CN1CCN(Cc2ccccn2)CC1 22318436 GUJTWNFUQNUMEK-UHFFFAOYSA-N 409.534 2.224 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccc(F)cc1)N1CCN(C)CC1 22795125 AARUJRSMYJBZAV-LJQANCHMSA-N 421.538 2.410 0 40 HEAB Cc1cccc(CC(=O)Nc2c3c(nn2CC(=O)NC[C@H]2CCCO2)CSC3)c1 23139261 FXDMCCISXDVMMM-MRXNPFEDSA-N 414.531 2.415 0 40 HEAB COc1ccc(-c2csc(NC(=O)Cn3nnc4ccccc4c3=O)n2)c(O)c1 32913557 GNHKQOXMGGDETJ-UHFFFAOYSA-N 409.427 2.268 0 40 HEAB C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 34857672 AQBVPUYZXMOUCG-GOSISDBHSA-N 413.543 2.112 0 40 HEAB CCOC(=O)CCC(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 38555002 YJAISTXYQCLYLP-QGZVFWFLSA-N 410.536 2.388 0 40 HEAB CCN(CC)C(=O)CN(C)C(=O)[C@@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 40120848 NZYGGQSULQCROF-OAHLLOKOSA-N 413.440 2.381 0 40 HEAB COc1cc(C(=O)N(C)CC(=O)N2CCC(O)CC2)ccc1OCc1ccccc1 48262239 VCJCZJWTCIBTRB-UHFFFAOYSA-N 412.486 2.330 0 40 HEAB CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(NC(=O)c3cn(C)nc3OC)cc2)C1 49025946 HNNUGIDWKRAKLH-OAHLLOKOSA-N 414.462 2.096 0 40 HEAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CC(c2nc(-c3ncccn3)no2)C1 49482770 JLDPZMFXPWYFJV-UHFFFAOYSA-N 411.365 2.334 0 40 HEAB C[C@@H](NC(=O)[C@@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)c1nnc2n1CCC2 58391521 KLLCJGVNFNAOMK-TZMCWYRMSA-N 421.423 2.469 0 40 HEAB C[C@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2cccc4cccnc24)C3)C[C@H](C)O1 72347175 PGJUTWVFDYSYAC-HOTGVXAUSA-N 405.502 2.490 0 40 HEAB CC(C)CC(=O)NCCc1ccc(S(=O)(=O)N[C@H]2CCN(CC3CC3)C2)s1 95455482 ZEVONMYFNNFXIK-INIZCTEOSA-N 413.609 2.216 0 40 HEAB CN1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccccc3)ccc2Cl)CC1 95482541 VDUOLFRGESWSHR-UHFFFAOYSA-N 407.923 2.206 0 40 HEAB CN(Cc1cnccn1)S(=O)(=O)[C@@H]1CCCN(C(=O)c2cccc(Cl)c2)C1 96005473 NKXNUOYPKRAMMY-QGZVFWFLSA-N 408.911 2.196 0 40 HEAB COc1ccc(CNC(=O)CC[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)cc1OC 96222730 DOTIJEGBQZEYKS-KRWDZBQOSA-N 411.458 2.221 0 40 HEAB biogenic COCCn1/c(=N/C(=O)CCc2ccccc2)sc2cc(S(N)(=O)=O)ccc21 100873025 CRCXBYVRLKFZLZ-VZCXRCSSSA-N 419.528 2.057 0 40 HEAB COc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)cc1 101387127 VFVUSHZNFRDCSW-DLBZAZTESA-N 413.821 2.281 0 40 HEAB O=C(COc1ccccc1F)Nc1ccc(OCc2cc(=O)n3nc[nH]c3n2)cc1 102468344 VWZQJVYJWOPAHQ-UHFFFAOYSA-N 409.377 2.153 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1 107581850 BTFZXBCBPLJSCR-UHFFFAOYSA-N 405.476 2.115 0 40 HEAB COc1cc([C@H]2c3c(-c4ccc(F)cc4)nnc(O)c3Nc3nnnn32)ccc1O 112000046 OQBZYYDDFZXGEB-KRWDZBQOSA-N 407.365 2.384 0 40 HEAB COc1ccc(N([C@H](C)C(=O)NCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 216477206 YXACEVCVXBBRTE-CQSZACIVSA-N 422.503 2.183 0 40 HEAB CN(C)S(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 223045329 BZCJAZAFQAZFGO-UHFFFAOYSA-N 419.522 2.357 0 40 HEAB Cc1ccccc1OCCNC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 224478413 YVZNSVDBOJZRTO-GOSISDBHSA-N 424.906 2.371 0 40 HEAB CN(C)S(=O)(=O)N(C)CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 225963491 AMECIYXTXDNAPE-UHFFFAOYSA-N 409.895 2.248 0 40 HEAB CSCC[C@H](NC(=O)[C@H]1CC[C@H](CN2NNc3ccccc3C2=O)CC1)C(=O)O 238900543 JKMSBEKATDPQRP-ZQIUZPCESA-N 420.535 2.103 0 40 HEAB CCn1nccc1-c1nc(C2CCN(C(=O)CNC(=O)c3ccccc3)CC2)no1 390828142 PBPIPNDMBKLKGB-UHFFFAOYSA-N 408.462 2.089 0 40 HEAB COc1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2cc(C)ccc2OC)c(OC)c1 408556463 CVDARCCUZVNLCM-CYBMUJFWSA-N 408.476 2.326 0 40 HEAB COC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl 408593819 OJJCUUPPGHEJNE-LBPRGKRZSA-N 404.916 2.091 0 40 HEAB CCNS(=O)(=O)c1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1OCC 408701147 SEHWTSJXEKXWJN-UHFFFAOYSA-N 417.531 2.346 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)c1 575425524 ZMRPDQYNAYBCCU-OAHLLOKOSA-N 411.501 2.086 0 40 HEAB CC(=O)N1CCN(CC2(O)CCCCCC2)C[C@@](O)(COc2ccc(F)c(C)c2)C1 585284724 ZFZOQXRYAPWVHJ-QHCPKHFHSA-N 422.541 2.493 0 40 HEAB Cc1nn(C)c(C)c1S(=O)(=O)N[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1 585305248 VIDSWHAOZSKOAZ-ZDUSSCGKSA-N 403.430 2.008 0 40 HEAB COc1ccc(-c2ncnc(N3CCN(C(=O)c4cnc(C)cn4)CC3)c2F)cc1 1775974903 WHEKARJKONQGEH-UHFFFAOYSA-N 408.437 2.352 0 40 HEAB O=C(/C=C/c1cccs1)N1CC[C@@]2(COCc3cnc(N4CCOCC4)nc32)C1 2055795862 KPRODRJRADJLTI-SHTLVRLNSA-N 412.515 2.088 0 40 HEAB CCOC(=O)[C@@](Nc1cc(C)on1)(NS(=O)(=O)c1ccccc1)C(F)(F)F 2187752 QXMDJUHRIDOFTD-CQSZACIVSA-N 407.370 2.195 0 40 HEAB biogenic CC(=O)c1cccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCC3)c1 4851712 DUXNFXQGTOZHSE-UHFFFAOYSA-N 414.531 2.227 0 40 HEAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)cc1 5400396 GLNSVQXJLUCKBK-UHFFFAOYSA-N 421.548 2.472 0 40 HEAB C[C@H](OC(=O)CCSc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 5991137 JFWNBSUVWWGPHF-ZDUSSCGKSA-N 408.501 2.387 0 40 HEAB CCc1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2=O)cc1 6081884 WNEZGSWZTSOBEV-RHSMWYFYSA-N 423.469 2.271 0 40 HEAB COc1ccc(NC(=O)COC(=O)c2sc3nc(C)[nH]c(=O)c3c2C)cc1OC 6608295 NSWDFDBRMVCGSM-UHFFFAOYSA-N 417.443 2.414 0 40 HEAB Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1n[nH]c(=O)n1CCc1ccccc1 7815412 JNYZVXINNBWYKL-AWEZNQCLSA-N 400.508 2.284 0 40 HEAB CNS(=O)(=O)c1cc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)ccc1C 7979323 JITUBUBLSRVNKK-UHFFFAOYSA-N 409.895 2.315 0 40 HEAB CCNC(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 8187283 KKCXPSRQEDGWQK-LBPRGKRZSA-N 409.895 2.395 0 40 HEAB CCN(c1ccc(OCC(=O)Nc2cccc(NC(C)=O)c2)cc1)S(C)(=O)=O 10010052 PUAVXIAMJGWTHK-UHFFFAOYSA-N 405.476 2.448 0 40 HEAB O=C(NC1CCN(C(=O)Cc2csc(N3CCCC3=O)n2)CC1)c1ccccc1 10782554 HAGKVFYVQWQPJC-UHFFFAOYSA-N 412.515 2.233 0 40 HEAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NC1CCCC1 11242138 RUAQRRYHRVSALL-OAHLLOKOSA-N 408.520 2.078 0 40 HEAB CS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1 11314976 AQPANMQYTCKJGX-UHFFFAOYSA-N 423.830 2.114 0 40 HEAB Cc1cc(-c2cc(=O)n(CC(=O)NC[C@@H]3COc4ccccc4O3)nc2C(C)C)on1 12186755 PVPBSXNXMIJBFE-OAHLLOKOSA-N 424.457 2.286 0 40 HEAB CC1CCN(C(=O)Cn2nc3c(cc2=O)CCc2nc(N4CCCCC4)ncc2-3)CC1 12240058 APVDBYPLFXBGMF-UHFFFAOYSA-N 422.533 2.048 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 15364256 YNAZPIMDXKEFEE-UHFFFAOYSA-N 424.544 2.089 0 40 HEAB COc1ccc(CNC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2Cl)cc1 15858223 FJGMINUNZCVDMA-UHFFFAOYSA-N 408.863 2.345 0 40 HEAB C[C@H]1CN(C(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)C[C@@H](C)O1 15980897 SLMNEJYRHTUICD-GASCZTMLSA-N 411.531 2.464 0 40 HEAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1c(F)cccc1F 16384122 RFGUBGJFPLLKOX-UHFFFAOYSA-N 412.414 2.003 0 40 HEAB CCc1nn(C)c(C(=O)N2CCC[C@@H](c3cc4nc(N(C)C)ncc4c(=O)[nH]3)C2)c1C 19521013 SEGROWPQLJPVNE-CQSZACIVSA-N 423.521 2.008 0 40 HEAB O=C(c1cc(-c2ccccc2Cl)no1)N1CCN(S(=O)(=O)N2CCCC2)CC1 19716791 HUYXZWXGNAIZRJ-UHFFFAOYSA-N 424.910 2.093 0 40 HEAB Cc1ccccc1N(CC(=O)N1CCN(Cc2ccccc2)CC1)S(C)(=O)=O 19913233 WRAYGPFDBOADCG-UHFFFAOYSA-N 401.532 2.105 0 40 HEAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCOCC3)cc2c1 19973349 VUCIEIZOOILZHQ-GOSISDBHSA-N 412.494 2.090 0 40 HEAB Cc1ccc(Nc2nc(N3CCN(CCO)CC3)nc3c2cnn3C)cc1Cl 20560384 VARDSVGFAMPLSH-UHFFFAOYSA-N 401.902 2.183 0 40 HEAB CCc1nc2sc([C@@H](c3ccc(OC)c(OC)c3)N3CCN(C)CC3)c(O)n2n1 22577955 IEIKADSIFMKZSW-QGZVFWFLSA-N 417.535 2.413 0 40 HEAB COc1cccc(CSc2nc(CC(=O)Nc3ccc(C(N)=O)cc3)cc(=O)[nH]2)c1 23138208 BWCIOMBGLITWMK-UHFFFAOYSA-N 424.482 2.351 0 40 HEAB Cc1ccc(NC(=O)CSCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 27156022 BRYTYWHCTMYSOS-UHFFFAOYSA-N 401.488 2.244 0 40 HEAB COc1ccc(N2C[C@H](C(=O)NCC(C)(C)N3C[C@@H](C)O[C@H](C)C3)CC2=O)cc1 34863372 YDMXUYDTJZQDRY-BRWVUGGUSA-N 403.523 2.052 0 40 HEAB O=C(CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)Nc1ccc(Br)cn1 35325324 DGZSWQJKPAGCRJ-OLZOCXBDSA-N 403.280 2.064 0 40 HEAB Cc1nn(C(F)F)c(C)c1S(=O)(=O)NC[C@@H](c1ccccc1)N1CCOCC1 36615154 JLRJYANGYKHTFQ-INIZCTEOSA-N 414.478 2.247 0 40 HEAB COC(=O)c1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2ccccc2O1 38834563 KQDRINRREJGKJX-QGZVFWFLSA-N 404.444 2.029 0 40 HEAB CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1 55767812 FWORKCBOTJODIL-UHFFFAOYSA-N 403.504 2.274 0 40 HEAB COc1ccc(OC)c([C@@H]2c3c(C)nn(-c4ccccc4)c(=O)c3Nc3nnnn32)c1 66087496 QPSHCHJJJNPRJZ-LJQANCHMSA-N 417.429 2.239 0 40 HEAB CCC(=O)Nc1ccc(S(=O)(=O)NC[C@@H](O)c2ccc(N(C)C)cc2)c(C)c1 90746501 GAULIZABSQDEHL-GOSISDBHSA-N 405.520 2.421 0 40 HEAB CC(C)n1cnc2c1[C@@H](C(=O)NCc1cccnc1)N(C(=O)c1cccnc1)CC2 96147265 PLFFJGHIGGSUFD-FQEVSTJZSA-N 404.474 2.310 0 40 HEAB Cc1c(CC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(=O)oc2cc(O)ccc12 213454374 HUOQWTCIUGCGIA-LSDHHAIUSA-N 406.438 2.157 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)NCCOc2ccc(C)cc2)Oc2ccccc21 218789715 WRMXHVQJMPBYFO-IBGZPJMESA-N 404.488 2.107 0 40 HEAB Cc1ccc2c(c1)O[C@@H](C(=O)NCCOc1ccc(C)c(C)c1)CN2S(C)(=O)=O 224488390 UYEMNYHPTKRGLF-HXUWFJFHSA-N 418.515 2.334 0 40 HEAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCN(C)C)cc1OC 225384822 WPKRDACTLBLXQY-SSZFMOIBSA-N 403.504 2.214 0 40 HEAB COc1ccnc2c(NC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cccc12 245227698 UETAZHOWMUFROH-NMAAHNCWSA-N 403.438 2.235 0 40 HEAB CCc1ccc(NC(=O)CN2CCN(C(C)=O)[C@H](c3cccc(C(=O)NC)c3)C2)cc1 257218500 DDJFGYMWXGSREP-QFIPXVFZSA-N 422.529 2.453 0 40 HEAB O=C(O)CN(CCc1ccccc1)C(=O)[C@@H]1OCC(=O)N[C@@H]1c1ccc(Cl)cc1 257273403 NGLFGMORRLPADE-WOJBJXKFSA-N 416.861 2.052 0 40 HEAB CCCN1CCN(C(=O)CCC(N)=O)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O 257273953 NIXJHFTYCOLFTM-HXUWFJFHSA-N 422.529 2.254 0 40 HEAB C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCCCn1ccnc1 408591117 IWCKHRVIQOWRLS-NSHDSACASA-N 405.307 2.063 0 40 HEAB Cc1nn(C)c(Cl)c1/C=C/C(=O)N1CCC[C@@H](n2ncc(N3CCC3)cc2=O)C1 583615049 GJLSLQOREQEQSG-LQYUOIDQSA-N 416.913 2.026 0 40 HEAB O=C(NCc1cc(F)cc(F)c1)[C@@H]1C[C@]2(CO1)CN(Cc1nccs1)CCO2 585102150 CLXSSTDVYYRTCE-QFBILLFUSA-N 409.458 2.098 0 40 HEAB CN1C(=O)C[C@H](C(=O)N2CCN(c3ncnc4ccsc34)CC2)c2ccccc21 1116126098 OTLMFWIMIYQGFU-HNNXBMFYSA-N 407.499 2.490 0 40 HEAB Cc1nn(CC(F)(F)F)c(C)c1[C@H](C)C(=O)N1CC[C@H]2CS(=O)(=O)C[C@@H]2C1 1637481357 VKKNWBAZLUPAFW-BPNCWPANSA-N 407.458 2.059 0 40 HEAB COc1cc(N2CCN(C(=O)Cc3ccccc3Br)CC2=O)ccn1 1776008619 KLMRWJSWARQWRR-UHFFFAOYSA-N 404.264 2.271 0 40 HEAB COc1cc(=O)n(C)cc1C(=O)N1CC[C@H](COc2ccc(C(C)(C)C)nn2)C1 1888863892 XKUZFXUNRNQWSI-AWEZNQCLSA-N 400.479 2.023 0 40 HEAB C[C@@H]1OC2(C[C@@H]3CC[C@H](C2)N3S(=O)(=O)c2ccc(F)c(Cl)c2)CN(C)C1=O 1888941909 VBFSPUZGSGTEKU-MMMLSGDKSA-N 416.902 2.411 0 40 HEAB Cc1nc2ccccc2n1CCCC(=O)N(C)C[C@@]1(O)CCN(c2ncccn2)C1 2037883915 HKQWIXATGLVOAA-QFIPXVFZSA-N 408.506 2.015 0 40 HEAB O=C(NCC1CC1)c1nnc2n1CC[C@]1(CC2)CCN(C(=O)c2cc(C3CC3)on2)C1 2055793230 CKGWDSPSAUWORR-QFIPXVFZSA-N 424.505 2.152 0 40 HEAB Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(CCCN3CCOCC3)c2C)cc1 2637992 BSESKRVJOHILCL-UHFFFAOYSA-N 419.547 2.254 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NCc2ccccc2)ccc1F 3229130 OJIZYUQOXRWPNN-UHFFFAOYSA-N 422.478 2.329 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCC(=O)NCC(F)(F)F 3347791 VYDWGAFNAQLAIL-UHFFFAOYSA-N 422.425 2.005 0 40 HEAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1cccc(F)c1 3390614 QNKKSVDHBTYRSN-UHFFFAOYSA-N 406.435 2.406 0 40 HEAB COCCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(OC(C)=O)cc1 3636607 PHBSKTVGFAQRMI-PXAZEXFGSA-N 418.471 2.450 0 40 HEAB O=S(=O)(CCCCS(=O)(=O)Nc1cccc(O)c1)Nc1cccc(O)c1 5260227 BQJZUQIQWYPWBJ-UHFFFAOYSA-N 400.478 2.062 0 40 HEAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2C)cc1 5478553 RVQTYYVNDVQZQZ-UHFFFAOYSA-N 417.516 2.169 0 40 HEAB COc1ccc(NC(=O)Cc2ccccc2F)cc1S(=O)(=O)N1CCOCC1 5578807 WBTGDFKUCVSBCI-UHFFFAOYSA-N 408.451 2.036 0 40 HEAB O=C(NC[C@H]1COc2ccccc2O1)c1cccc(S(=O)(=O)N2CCCC2)c1 6260975 GBUVUMWXMZPKCB-INIZCTEOSA-N 402.472 2.041 0 40 HEAB O=C(Nc1ccc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1)c1cccs1 7988870 ZRZGUKOQZNEGJQ-QGZVFWFLSA-N 413.499 2.464 0 40 HEAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 8036873 DJXROYMGUQPBPW-AWEZNQCLSA-N 413.405 2.319 0 40 HEAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2cc(F)ccc2F)C1=O 9125252 ZEUYNTWOJYHKCG-FQEVSTJZSA-N 417.368 2.142 0 40 HEAB COC(=O)[C@H](CC(C)C)NC(=O)C[C@H](C)CC(=O)N1CCN(c2ccccc2)CC1 9601520 LMQWGZFYBIDBLC-ICSRJNTNSA-N 417.550 2.455 0 40 HEAB COC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc2c(n1)[nH]c1ccccc12 10007718 YIDJFHNVSDGZID-INIZCTEOSA-N 421.482 2.499 0 40 HEAB COc1ccc(OC)c(NC(=O)Cn2ncn3nc(-c4ccccc4)cc3c2=O)c1 11666360 COJKTNVPKCHHHC-UHFFFAOYSA-N 405.414 2.214 0 40 HEAB Cc1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)cc1C 11858268 ZWTLWWNDIIAJSK-UHFFFAOYSA-N 408.501 2.479 0 40 HEAB CC[C@@H](Oc1cccc(OC)c1)C(=O)N1CCc2nc(-c3cnccn3)nc(O)c2C1 12241667 DUQYJPGEMZTBGY-LJQANCHMSA-N 421.457 2.390 0 40 HEAB COc1ccc(N[C@@H](C(=O)NC2CC2)c2ccccc2)cc1S(=O)(=O)N(C)C 12554957 HLDCPHZQAUJCQU-LJQANCHMSA-N 403.504 2.377 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)NCc2ccccc2OC(F)(F)F)cc1 12786802 NIFBQSRMLQJVOE-UHFFFAOYSA-N 417.409 2.275 0 40 HEAB Cc1cccn2c(=O)c(/C=C3\SC(=S)N=C3O)c(N3CCN(C)CC3)nc12 13424041 PTPGBMPUYQLYNZ-RAXLEYEMSA-N 401.517 2.084 0 40 HEAB COCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H](C(C)=O)N1c3c(ccc4cccnc34)C=C[C@H]21 13680834 BNEKGLIGCDLPSF-XSYGEPLQSA-N 405.454 2.046 0 40 HEAB O=C(Nc1cccc(-n2cnnn2)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1 14393014 WWVCVCLZDLNCAE-UHFFFAOYSA-N 412.475 2.089 0 40 HEAB O=C(CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1)NCc1cccnc1 15107337 XWGKWERINJGIEU-UHFFFAOYSA-N 410.434 2.027 0 40 HEAB biogenic COc1ccc(-c2cnc(N(C)C)nc2[C@H]2CN(C(=O)c3ccnn3C)CCO2)cc1 19692629 QMQOGBNKBPAIGI-LJQANCHMSA-N 422.489 2.165 0 40 HEAB CNc1nc([C@@H]2CCCN(C(C)=O)C2)nc2c1CCN(C(=O)c1cccc(OC)c1)C2 19708732 WCSWJELHPQTVHK-QGZVFWFLSA-N 423.517 2.451 0 40 HEAB CNCc1cc(N(C)C)nc([C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)n1 19760636 NRXNDXCCFUUUKH-MRXNPFEDSA-N 409.943 2.441 0 40 HEAB CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(O)c(I)c1 20609363 VXWOEJXEDNGAAD-GFCCVEGCSA-N 418.256 2.353 0 40 HEAB CCS(=O)(=O)c1ccc(O)c(NC(=O)[C@@H]2CC(=O)N(C)[C@@H]2c2ccccc2)c1 20716866 HSKBABXSBWVVDI-DNVCBOLYSA-N 402.472 2.344 0 40 HEAB O=C(NCCNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)c1c[nH]c2ccccc12 20761464 CZDNWERAMHIALU-KRWDZBQOSA-N 404.470 2.063 0 40 HEAB biogenic O=C(OCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1O 21466448 LCKQVEXHBVPFFF-OAHLLOKOSA-N 423.874 2.423 0 40 HEAB CCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(C(C)=O)CC2)cc1 22627474 KNRNCEJFTKOHBO-KRWDZBQOSA-N 415.519 2.457 0 40 HEAB CCc1c(C(=O)Nc2cccc(NC(=O)COC)c2)cnn1-c1ccc(OC)nn1 24898025 NFPIUTRVXCNCSS-UHFFFAOYSA-N 410.434 2.071 0 40 HEAB Cn1c(=O)c2ccccc2n2c(CN3CCC[C@@H](C(=O)Nc4ccccc4)C3)nnc12 27571740 BLDFFOZCNUCNRG-MRXNPFEDSA-N 416.485 2.432 0 40 HEAB COC(=O)c1cccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 32092658 WUBMTRZYSWIQBB-UHFFFAOYSA-N 421.450 2.151 0 40 HEAB C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C(=O)Nc1ccc2oc(=O)ccc2c1 32103583 UYNDMXTUPRAYKD-HOCLYGCPSA-N 419.437 2.289 0 40 HEAB NC(=O)[C@H]1Cc2ccccc2CN1Cc1nnc(C(=O)Nc2ccc(F)cc2)s1 32908072 ZNJIEQMMFDNIGB-MRXNPFEDSA-N 411.462 2.342 0 40 HEAB COc1ccc(C(=O)NC2CCC(O)CC2)cc1S(=O)(=O)N1CCCC[C@H]1C 32958351 IYSPZWQDORMXAD-ODIFPOPNSA-N 410.536 2.292 0 40 HEAB COc1ccc(S(=O)(=O)NC2CC2)cc1NCc1cc(=O)n2cccc(C)c2n1 40061241 JWUXXDVAVKNGRN-UHFFFAOYSA-N 414.487 2.064 0 40 HEAB CCOC(=O)N1CCN(S(=O)(=O)c2cc(OCC)c(C)cc2OCC)CC1 41096578 QHZJIUFCURRJPV-UHFFFAOYSA-N 400.497 2.255 0 40 HEAB CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NC(c2ccccc2)c2ccccc2)C1 44842570 OYZZFSKZMJAJNT-LJQANCHMSA-N 401.532 2.411 0 40 HEAB O=C(NCCCN1CCOCC1)[C@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl 58757906 AIIMVUGFLKUTLP-QGZVFWFLSA-N 414.333 2.437 0 40 HEAB CCn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(N4CCOCC4)cc3)ccc21 72265358 CNMBMAZRUANOFZ-UHFFFAOYSA-N 403.460 2.252 0 40 HEAB C[C@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1ccc2ccccc2c1 72402676 IULDCVOXWSOVCC-INIZCTEOSA-N 404.474 2.489 0 40 HEAB COCCn1nc([C@H]2CCCN(C(=O)c3ccccc3OC)C2)n(C2CC2)c1=O 77150343 AVMQAUWKVYEVOV-HNNXBMFYSA-N 400.479 2.055 0 40 HEAB CCN(CC)CCN(C(=O)c1cc2ccccc2c(OC)n1)[C@@H]1CCS(=O)(=O)C1 89968976 QFXSPNAZBZUJJJ-QGZVFWFLSA-N 419.547 2.215 0 40 HEAB COc1ccccc1NC(=O)C(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 94992999 FDLRTLJUDGVKCA-UHFFFAOYSA-N 406.442 2.100 0 40 HEAB O=c1[nH]c(N2CCC[C@H](c3nncn3C3CC3)C2)nc2c1cnn2-c1ccccc1 95455200 HHHHDZXVVJWNRC-AWEZNQCLSA-N 402.462 2.419 0 40 HEAB CC(=O)c1cccc(NC(=O)CC[C@@H]2NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)c1 96232079 DAOKPPQYDLGGGA-KRWDZBQOSA-N 423.425 2.457 0 40 HEAB COc1ccc(CNC[C@H]2Cn3c(-c4ccc5c(c4)OCCO5)cnc3CO2)cn1 96296443 FIYLPUBWLJQKHS-KRWDZBQOSA-N 408.458 2.414 0 40 HEAB biogenic,in-vitro COC(=O)c1ccc([C@H]2c3sc(=O)[nH]c3SC[C@@]2(CC(=O)O)C(=O)O)cc1 96318844 BBTWIFZLZWDNID-APPDUMDISA-N 409.441 2.006 0 40 HEAB CC(=O)c1c(C)nn(CC(=O)N2CCC[C@H]2c2cc3nc(C)c(C)c(O)n3n2)c1C 100138857 ZWPYNKBXJSIWAM-KRWDZBQOSA-N 410.478 2.431 0 40 HEAB COC(=O)C1=NN(c2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 100564404 QAVKCTBJJVXIIA-DOTOQJQBSA-N 413.817 2.256 0 40 HEAB O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cccc(-c2nnnn2C2CC2)c1 102690962 FANNMKVYODIQBB-CALCHBBNSA-N 408.462 2.179 0 40 HEAB C[C@@H]1CN2c3ccccc3C[C@]3(C(=O)NC(=O)N(c4ccccc4)C3=O)[C@@H]2[C@@H](C)O1 102784278 AAXHHKHQORLYBE-PTLSTEMOSA-N 405.454 2.494 0 40 HEAB C[C@H](c1ccccc1)N1CC[C@@H](NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)C1 109047692 MRCZQNGIAVWYJZ-SJLPKXTDSA-N 406.486 2.032 0 40 HEAB CC[C@H](C(=O)N1CCC(C(=O)OC)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 219122800 XRWUGWJLGXUBMF-GOSISDBHSA-N 410.536 2.260 0 40 HEAB COc1cccc(N(CCCC(=O)NCCCN2CCCCC2)S(C)(=O)=O)c1 223275451 NCHHYGIJQATSRK-UHFFFAOYSA-N 411.568 2.234 0 40 HEAB COc1ccc(OC)c([C@@H](C)NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)c1 223291337 PWNWMPZBBWJPQC-SNVBAGLBSA-N 414.509 2.189 0 40 HEAB CC1CCN(CCCNC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)CC1 224054642 ALMKUNLDPCXIJT-OAHLLOKOSA-N 417.522 2.358 0 40 HEAB S=C(Nc1nc(N2CCOCC2)cc(N2CCOCC2)n1)NC1CCCCCC1 226010071 BQPLOUMRNFGIKJ-UHFFFAOYSA-N 420.583 2.159 0 40 HEAB COc1ccc(NC(=O)c2nnc3n2C[C@@H]2CN(Cc4cccnc4)C[C@H]2C3)cc1 306130061 IVMIAHAQDVTOES-SJORKVTESA-N 404.474 2.238 0 40 HEAB COc1ccc(CNC[C@@]2(O)CCN(C(=O)c3ccc(Cl)cc3)C[C@@H]2O)cc1 585285268 QEFJLALKQFJPMB-FPOVZHCZSA-N 404.894 2.076 0 40 HEAB O=C(/C=C/CN1CCOCC1)N1CC[C@]2(CCCO2)[C@@H](OCc2ccccc2)C1 585290386 BYOJRKNKVJOHSG-NTALGMGSSA-N 400.519 2.242 0 40 HEAB Cn1c(CN2CC3(C2)OC(=O)N2CCN(Cc4ccccc4)C[C@H]23)nc2ccccc21 1549162923 WYMOCWHMVAUKPM-NRFANRHFSA-N 417.513 2.464 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H](O)c1ccc(-c2cccs2)o1 1775966542 KEUCNDAMJUUMFT-ZDUSSCGKSA-N 414.439 2.203 0 40 HEAB O=C(CN1CCC[C@](O)(COc2ccc(F)cc2)C1)Nc1ccc2c(c1)OCO2 2037916122 PETALOOCSNYBFN-OAQYLSRUSA-N 402.422 2.399 0 40 HEAB O=C(O)CN1C(=O)[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O 2068306 KYRBALUEXUYLGH-MUZJZNNISA-N 412.239 2.470 0 40 HEAB COc1cc([C@H]2c3cc4c(cc3[C@@H](O)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 3132117 YJGVMLPVUAXIQN-HOLAOCEGSA-N 414.410 2.409 0 40 HEAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC[C@H](c3ccco3)N3CCCCC3)ccc21 3439027 JCMQFEQMJVDLDG-GOSISDBHSA-N 410.474 2.260 0 40 HEAB COc1cc(S(=O)(=O)NCCOc2ccccc2)c(OC)c2c(C)cc(=O)[nH]c12 4626112 BLDVELOXKVQOJQ-UHFFFAOYSA-N 418.471 2.211 0 40 HEAB CC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3ccc(F)cc3)c(=O)n12 4694726 LOSWCVOYUDMQDU-LVEIEBIPSA-N 408.454 2.414 0 40 HEAB O=C(NCCCO)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl 4824503 HKPGDNWXUITZGG-YBEGLDIGSA-N 402.834 2.338 0 40 HEAB Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccc(F)cc1 6532511 XBVLUJVBOZCMAW-UHFFFAOYSA-N 401.423 2.300 0 40 HEAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1ccc2c(c1)OCCO2 7718620 BUNXUMRWPLUHGF-QGZVFWFLSA-N 405.410 2.285 0 40 HEAB CC(C)[C@H](NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)N[C@@H](C)C(=O)O 8738307 FIVYWKHQPXLMLA-RCBQFDQVSA-N 404.467 2.443 0 40 HEAB biogenic O=C(Nc1nc2c(s1)CC[C@@H]2C(=O)NC[C@H]1CCCO1)c1ccc2c(c1)OCO2 9132449 SSOOIGHICHTCQX-OLZOCXBDSA-N 415.471 2.449 0 40 HEAB COc1ccc(-c2nc(CC(=O)NCCCN3CCCC3=O)cs2)cc1OC 9134375 SIQMFSOFNZFNJQ-UHFFFAOYSA-N 403.504 2.499 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(-c4cccnc4)nn32)cc1 9926485 PWHXSXUPUCTPCZ-HNNXBMFYSA-N 406.402 2.039 0 40 HEAB Cc1ccc(-c2nnc3n(CCc4ccccc4)c4c(=O)[nH]c(=O)n(C)c4n23)cc1 10967291 ISMLGMFXCUZPPG-UHFFFAOYSA-N 400.442 2.289 0 40 HEAB COc1cc(C(=O)NCCNc2ccc(Nc3ccncc3)nn2)cc(OC)c1OC 11697778 GWTUNGLTIXCORZ-UHFFFAOYSA-N 424.461 2.483 0 40 HEAB O=C(NCc1c(F)cccc1F)c1nnc2n(c1=O)CCN2c1ccc(F)cc1 12234341 SZANQHVVLAEEBK-UHFFFAOYSA-N 401.348 2.137 0 40 HEAB NS(=O)(=O)c1ccc(/C=C/C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)cc1 12769612 KCYPTVDIQVQITB-RTGRKSDTSA-N 413.499 2.225 0 40 HEAB CCOc1ccc(C(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3C)cc1 13027017 VDKSGGAKAYRIAS-HSZRJFAPSA-N 422.437 2.420 0 40 HEAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c1 14795758 SEOASINROQVKDU-UHFFFAOYSA-N 407.517 2.496 0 40 HEAB CC(C)[C@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16022103 DGFGEQTWBFZXIJ-KTIHBUSBSA-N 421.472 2.445 0 40 HEAB C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N=c1[nH]c2ccccc2[nH]1 17304607 VGUTXCKMEPCUAI-JTQLQIEISA-N 412.393 2.309 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1c(C)nc2ncnn2c1C 19168578 ZSTGGPMXOVKDKZ-UHFFFAOYSA-N 413.434 2.116 0 40 HEAB C[C@H]1Oc2ccc(NC(=O)CN3C(=O)COc4c(Cl)cccc43)cc2NC1=O 19462169 ZELOFXDDJXIARB-SNVBAGLBSA-N 401.806 2.424 0 40 HEAB CC[C@@]1(C(=O)OC)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 19500750 PMBKQMSRWLMIHT-QPXQOZNCSA-N 408.454 2.473 0 40 HEAB CCN1CCN(CC(=O)N2C[C@@H](c3csnn3)[C@H](c3ccc(F)cc3)C2)CC1 19528152 GHFOYPWTEBNXLE-ZWKOTPCHSA-N 403.527 2.024 0 40 HEAB COc1ccc(C(=O)N2CCC(c3cc(N(C)C)nc(-c4cnccn4)n3)CC2)cn1 19584732 WRVOHOHEWGHJOZ-UHFFFAOYSA-N 419.489 2.423 0 40 HEAB CN1CCN(C(=O)Cn2cccc(C(=O)NC3CCCC3)c2=O)[C@H](c2ccccc2)C1 19746288 ZYFYDMZTWPEAFN-NRFANRHFSA-N 422.529 2.036 0 40 HEAB CC(=O)N[C@H](CC(=O)N1C[C@H](C(=O)N(C)C)Oc2ccccc21)c1cccs1 22281970 CPKCKPQPJWLYBJ-RHSMWYFYSA-N 401.488 2.198 0 40 HEAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cc1cc(=O)n(C)c(=O)n1C)CC2 22357554 XVAPPIMQENENGF-QHCPKHFHSA-N 421.497 2.249 0 40 HEAB Cc1ccc(NC(=O)[C@@H](C)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1F 22931395 NNQWAPGXPIXMLR-GOSISDBHSA-N 404.530 2.481 0 40 HEAB CCOC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 23074375 UQXISWAYYUUHDF-FQEVSTJZSA-N 413.455 2.257 0 40 HEAB COC(=O)c1oc(CN2CCC(NS(=O)(=O)c3ccc(F)cc3)CC2)cc1C 30131223 KPRVWUAGVHZKST-UHFFFAOYSA-N 410.467 2.457 0 40 HEAB CCCCn1c(SCC(=O)Nc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C 35312948 ZQKGUWKIMPFKRN-UHFFFAOYSA-N 419.482 2.104 0 40 HEAB O=C1CN(CCc2ccc(Cl)cc2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 36594775 LJHMLFRYOPXKHA-RTBURBONSA-N 404.919 2.397 0 40 HEAB Cc1ccc2nc(COC(=O)[C@@H]3CSCN3C(=O)c3ccccc3)cc(=O)n2c1 40157376 ZYYONPYAVWIGPB-KRWDZBQOSA-N 409.467 2.261 0 40 HEAB CCOc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 53163217 DSNYMDJNBALFNO-UHFFFAOYSA-N 404.488 2.036 0 40 HEAB C[C@@](O)(CNC(=O)CS(=O)(=O)Nc1ccc(N2CCCCC2)cc1)c1ccco1 72306635 JNHKISNNAZUDQA-HXUWFJFHSA-N 421.519 2.036 0 40 HEAB O=C(CN1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1)NC[C@H]1CCCO1 77191087 GYNMXQQUSZFXGG-OAHLLOKOSA-N 410.396 2.450 0 40 HEAB C[C@@H](C(=O)NC(=O)NC1CCCCC1)N1CCN(Cc2noc(C(C)(C)C)n2)CC1 78822189 BJRRPBHDWGNVQX-HNNXBMFYSA-N 420.558 2.032 0 40 HEAB Cc1sc2ccc(Cl)cc2c1S(=O)(=O)NC1CCN(CC(N)=O)CC1 79060380 KMAOEYSJECCQEB-UHFFFAOYSA-N 401.941 2.091 0 40 HEAB CC1(C)CN=C(N2CCN(C(=O)Nc3cccc(N4CCNC4=O)c3)CC2)S1 79064580 BSZUSQZRDYTQKL-UHFFFAOYSA-N 402.524 2.247 0 40 HEAB O=C(C[C@@H]1N=C(O)N(CCc2ccccc2)C1=O)NCCCc1nc2ccccc2[nH]1 95478308 DKGYANBSDVCKSR-IBGZPJMESA-N 419.485 2.369 0 40 HEAB CN1CCc2cc([C@H](O)CNS(=O)(=O)c3ccccc3Br)ccc21 96362774 MAAFROJXLBUYLS-MRXNPFEDSA-N 411.321 2.453 0 40 HEAB O=C(O)[C@@]1(CO)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2 218182703 DZEFGOSBHGYSIC-XYJFISCASA-N 410.831 2.072 0 40 HEAB COc1ccccc1O[C@@H](C)C(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21 219493550 UVIOLTRRUZOQFX-AWEZNQCLSA-N 404.488 2.302 0 40 HEAB COc1ccc(CCCNC(=O)[C@@H](c2ccccc2)N(C)S(C)(=O)=O)cc1OC 222824025 DIDYUZJPIGSAIO-HXUWFJFHSA-N 420.531 2.385 0 40 HEAB O=C(NCc1ccnc(N2CCOCC2)c1)c1ccc(O[C@@H]2CCSC2)nc1 225716607 UBLDBOOQBOOZQN-QGZVFWFLSA-N 400.504 2.128 0 40 HEAB Cc1cccc(Nc2cncc(C3CCN(CCC(=O)N4CCOCC4)CC3)n2)n1 257317862 VLMXMRLGIDZJFJ-UHFFFAOYSA-N 410.522 2.352 0 40 HEAB CN(C)C(=O)c1cccc(CCN[C@H]2CCCc3ccc(S(N)(=O)=O)cc32)c1 516606120 BYLIZZBPSJDPAH-FQEVSTJZSA-N 401.532 2.246 0 40 HEAB CC(=O)c1ccc(C(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)s1 575606210 FHGOYXSUHPYNMP-UHFFFAOYSA-N 402.398 2.342 0 40 HEAB COc1ccc(CNC[C@@]2(O)CN(C(=O)Cc3ccc(Cl)cc3)CC[C@@H]2O)cc1 585285654 RNUDMFOYZHMYFI-RBBKRZOGSA-N 418.921 2.005 0 40 HEAB CCN1CCC[C@H]1CN1C[C@H](C(=O)Nc2ccc3c(c2)NC(=O)CS3)CC1=O 591641843 VIXVIWSYCJCKOW-HIFRSBDPSA-N 402.520 2.002 0 40 HEAB CN1CCc2c(CNC(=O)c3nc(Cl)ccc3Cl)c3c(c(O)c2C1=O)OCO3 604404735 JRLPWUVGEIFFJM-UHFFFAOYSA-N 424.240 2.381 0 40 HEAB biogenic Cn1cc(S(=O)(=O)N2CC[C@@H](COc3ccc(-c4cccc(F)c4)nn3)C2)cn1 1888920851 VIGJIBXUWOVMSH-CQSZACIVSA-N 417.466 2.106 0 40 HEAB O=C(CS(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O)Nc1ccc(F)cc1 1792393 VWOQDBZCVUCCSL-UHFFFAOYSA-N 418.446 2.255 0 40 HEAB O=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)N[C@H]1CCCc2ccccc21 2637337 IKQCCJIPTGWCTF-IBGZPJMESA-N 406.438 2.410 0 40 HEAB COc1ccc2c3c([nH]c2c1)[C@H]1C[C@@H]2[C@H](C[C@H](O)[C@H](OC)[C@@H]2C(=O)O)CN1CC3 5015167 JVHNBFFHWQQPLL-YVMJYZKUSA-N 400.475 2.192 0 40 HEAB in-vitro COc1ccc(NC(=O)Cc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1 5578796 ZRRLESWXFYWGNR-UHFFFAOYSA-N 408.451 2.036 0 40 HEAB O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCSCC2)cs1 6681729 GPSLUUGWXUAYFO-UHFFFAOYSA-N 412.514 2.436 0 40 HEAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccccc2OC)cc1 7077778 USHFZWRIBVBVOF-HNNXBMFYSA-N 406.504 2.467 0 40 HEAB CC(=O)c1ccc(OC[C@@H](O)CN2C(=O)N[C@@](C)(c3cc(F)ccc3F)C2=O)cc1 7207127 CDFMJGIJVIIUJA-BTYIYWSLSA-N 418.396 2.374 0 40 HEAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnnn1-c1ccccc1 7339921 KKXLTMOKCMKUSV-INIZCTEOSA-N 411.487 2.443 0 40 HEAB CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)/C=C/c2ccc(OC)c(OC)c2)n1 7419661 ARSDYGGRMKXQSS-VQHVLOKHSA-N 409.446 2.496 0 40 HEAB CCOC(=O)CN(C(=O)COC(=O)[C@@H]1COc2ccccc2O1)c1ccc(F)cc1 7737268 XRKDNVGWKFPIPZ-SFHVURJKSA-N 417.389 2.105 0 40 HEAB CCOc1ccc(C(=O)Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)cc1 9001198 QQVGPVOWZKXFDO-UHFFFAOYSA-N 416.437 2.283 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)C(=O)OC 9187818 FDOXCNUMFNGWLF-BZNIZROVSA-N 424.479 2.493 0 40 HEAB O=C(C[C@@H]1CCCCO1)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1 12187132 VDVTWAIGOGVISY-INIZCTEOSA-N 419.909 2.363 0 40 HEAB COc1cccc(CC(=O)N2CCC3(CC2)CNC(=O)c2ccc(OC)cc2O3)c1 12225928 OIUOGIXCMJZXRE-UHFFFAOYSA-N 410.470 2.430 0 40 HEAB CCc1c(C)nc2cc([C@H]3CCN(S(=O)(=O)c4ccc(OC)cc4)C3)nn2c1O 12255140 MUPCZRYDPNUPMW-AWEZNQCLSA-N 416.503 2.493 0 40 HEAB NC(=O)[C@H]1CN(CC(=O)Nc2ccccc2C(=O)NC2CCCC2)c2ccccc2O1 12596520 BIHZTZAURWCXPL-HXUWFJFHSA-N 422.485 2.050 0 40 HEAB C[C@@H]1CCC[C@@H](C)N1C(=O)CN1CCC(O)(Cn2cnc3ccccc3c2=O)CC1 19496036 MZMKDGFJXZUEND-QZTJIDSGSA-N 412.534 2.013 0 40 HEAB O=C(c1ccc(F)cc1)N1CCC(N[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1 19877393 AEORPUMGHKMWSD-IBGZPJMESA-N 413.424 2.491 0 40 HEAB CCCCC[C@H](C)NC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1 21053124 GPPCTHMCQKTERX-INIZCTEOSA-N 409.552 2.238 0 40 HEAB Cn1ncc2c(=O)n(CC(=O)Nc3ccnn3Cc3ccc(C(C)(C)C)cc3)cnc21 21467501 MMQFNMJNAVYIMC-UHFFFAOYSA-N 419.489 2.311 0 40 HEAB CCOc1ccc(N(CC(=O)NCCOc2ccc(C)cc2)S(C)(=O)=O)cc1 22333186 NEMZLXTZYQEUOH-UHFFFAOYSA-N 406.504 2.355 0 40 HEAB CCOc1ccccc1CNC(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 22522789 MUUQQXHDOJAXDJ-UHFFFAOYSA-N 404.488 2.370 0 40 HEAB COc1ccc(NC(=O)C(=O)NCC2CCN(Cc3ccco3)CC2)cc1OC 23127492 OXIPDXHOJQLGJZ-UHFFFAOYSA-N 401.463 2.264 0 40 HEAB COc1ccc(CN2CCN(C(=O)Cn3cnc4c(C)cccc4c3=O)CC2)cc1F 23738497 KWYOYRRVMBSUIW-UHFFFAOYSA-N 424.476 2.197 0 40 HEAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cncc(Br)c2)C1=O 23946676 QVYWSQABAQJHTO-SFHVURJKSA-N 417.263 2.432 0 40 HEAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)[C@@H]1CCCN(C(=O)c2ccco2)C1 24746167 JDERMYZSALWBMP-GFCCVEGCSA-N 400.460 2.088 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C(=O)NCCOc2ccccc2)C(C)C)cc1 25643019 HGNABWIOXNBIQJ-IBGZPJMESA-N 406.504 2.193 0 40 HEAB CCOc1ccc(-n2ncc(C(=O)O[C@@H](C)C(=O)NCc3cccs3)c2C)nn1 26428185 HXKWEWBTMHIJAX-ZDUSSCGKSA-N 415.475 2.293 0 40 HEAB CCc1cc2c(=O)n(CC(=O)NCC(=O)Nc3ccc(F)c(F)c3)cnc2s1 28033088 GZXHVQSMNLORKL-UHFFFAOYSA-N 406.414 2.054 0 40 HEAB COCCCN1C(=O)c2ccc(C(=O)Nc3nnc([C@H]4CCCO4)s3)cc2C1=O 31812910 JFTQESBTHWSJFW-CQSZACIVSA-N 416.459 2.274 0 40 HEAB C[C@@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C)C(=O)NC1CCCCCC1 32776460 GGGLLCRAYZEHOK-ZIAGYGMSSA-N 414.597 2.112 0 40 HEAB CCCn1c(=O)[nH]c(=O)c2cc(C(=O)N3CCC[C@@H]3c3cccc(OC)c3)cnc21 32908437 QEYQEYOXCGRJTC-GOSISDBHSA-N 408.458 2.481 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(O)=Nc3c(-c4ccccc4)cnn32)cc1 35684670 LDMDIVMKIAOFFU-INIZCTEOSA-N 411.443 2.369 0 40 HEAB CN(CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)[C@]1(C)CC1(Cl)Cl 40155365 CTMWFRSSLVOWCF-INIZCTEOSA-N 408.326 2.108 0 40 HEAB COc1ccc(CCCNC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1OC 65091259 JQZHDEUNYNZUKN-UHFFFAOYSA-N 406.504 2.073 0 40 HEAB CN(CC(=O)Nc1ccc(F)cn1)S(=O)(=O)c1ccc(Br)cc1 72254909 KPBXXNJVDSMTOF-UHFFFAOYSA-N 402.245 2.242 0 40 HEAB Cn1c(=O)c2ccc([C@@H]3CCCCN3C(=O)Cc3ccc(F)cc3)nc2n(C)c1=O 72374599 XTQHWDWRHMEHAY-SFHVURJKSA-N 410.449 2.068 0 40 HEAB CCOC(=O)c1cnc(N2CCN(C(=O)c3ccc(OC(C)C)nc3)CC2)s1 78934442 CKSIWIMXBIWCMK-UHFFFAOYSA-N 404.492 2.464 0 40 HEAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1n[nH]c3nc4ccccc4n13)n2C 89955462 ZKDBXAYCSWROFS-UHFFFAOYSA-N 424.490 2.040 0 40 HEAB CCCCS(=O)(=O)N1CCC[C@@]2(CC(C(=O)Nc3ccc(OC)cc3)=NO2)C1 96074383 FYGYLIDKXGAUCZ-LJQANCHMSA-N 409.508 2.375 0 40 HEAB CC(C)Cn1cnc2ccc(NC(=O)Cn3ncc4ccccc4c3=O)cc2c1=O 96118687 ZYZGCICFLXKQLK-UHFFFAOYSA-N 403.442 2.401 0 40 HEAB O=C(CCN1CCOCC1)Nc1cc2c(cc1C(=O)c1cccc(F)c1)OCCO2 98086831 HGDOCUFTEBQYAL-UHFFFAOYSA-N 414.433 2.489 0 40 HEAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1 170551437 PLTUBMFEIIHRHW-UHFFFAOYSA-N 403.504 2.274 0 40 HEAB Cc1cc(CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)nc(N2CCOCC2)n1 211102926 YXKXEGXKXGQLGL-UHFFFAOYSA-N 417.318 2.407 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)ccc1OC 222698419 ATKYTCLDOCKTSN-ZDUSSCGKSA-N 420.487 2.256 0 40 HEAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)Cc1ccccc1 224201320 HBUWTXCYCCIMTO-UHFFFAOYSA-N 415.515 2.323 0 40 HEAB COc1ccc([C@H](CC(=O)Nc2cc(OC)ccc2OC)NS(C)(=O)=O)cc1 225956310 AAUMSESQBGRVPQ-INIZCTEOSA-N 408.476 2.332 0 40 HEAB COc1ccc(CN(C)C[C@]2(O)CCCN(C(=O)Cc3c(C)n[nH]c3C)CC2)cc1 257208057 BKMVSPWZEUOBQL-QHCPKHFHSA-N 414.550 2.453 0 40 HEAB CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCCN(C(=O)COCC(=O)O)[C@H]3C[C@@H]21 257215375 CPVBPMYMKAAVBQ-IWKLRQMXSA-N 405.447 2.102 0 40 HEAB CC(=O)NCC(=O)N1CCC2(CC1)CO[C@@H]1c3ccc(O)cc3OC(C)(C)[C@H]1C2 257239271 HOQGBKIVZSIEEY-FXAWDEMLSA-N 402.491 2.386 0 40 HEAB Cc1nonc1CC(=O)N1CCO[C@@H](c2cc(CCOc3cccc(F)c3)[nH]n2)C1 257296089 RBEJCTKQJVJPPM-LJQANCHMSA-N 415.425 2.004 0 40 HEAB CN1CCN(C(=O)c2ccnn2C)C[C@@H]1c1nnn2cc(-c3cccc(F)c3)ccc12 306123649 ASYBAFCUQWDARO-HXUWFJFHSA-N 419.464 2.398 0 40 HEAB CN(C)C(=O)N1CCC[C@@H]1c1nc(C(=O)NCCN2CCCCC2)c2ccccn12 306131003 JULFUFCIAXEDOB-GOSISDBHSA-N 412.538 2.369 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(F)cc2F)cc1OC 409391372 NUPMANCJGOQABL-JTQLQIEISA-N 400.403 2.288 0 40 HEAB CCc1cc(N2CCN([C@@H]3CCN(CC(F)(F)F)C3=O)CC2)nc(SC)n1 1888860351 GWZXROPLUHYQRQ-CYBMUJFWSA-N 403.474 2.046 0 40 HEAB COc1ccc(N(CC(=O)Nc2c(F)cccc2F)S(C)(=O)=O)cc1OC 811793 KLLHYKUHHSNGNM-UHFFFAOYSA-N 400.403 2.387 0 40 HEAB COc1cccc(NC(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)c1 932317 OZAIBGBCQPMYGX-UHFFFAOYSA-N 401.448 2.419 0 40 HEAB C[C@@H](C(=O)OCC(=O)NCc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O 3286250 SNFQYKGWTYTVFZ-LBPRGKRZSA-N 400.818 2.184 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2cccnc2)cc1 4035659 YYRSRPFHUPYRDH-UHFFFAOYSA-N 404.517 2.077 0 40 HEAB CC[C@H](C(=O)NCCC(C)C)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N 4161187 NVWDDVIEVARUDN-CYBMUJFWSA-N 421.523 2.001 0 40 HEAB CCOCCc1nnc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)C2)s1 4731775 UGAMKBFARQEGIG-CQSZACIVSA-N 406.483 2.286 0 40 HEAB COc1ccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCC3)cc1 4851653 KOSZIXASMVLNAH-UHFFFAOYSA-N 402.520 2.033 0 40 HEAB CCNS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1 4998841 UIFZCYDUYPIFAQ-UHFFFAOYSA-N 405.476 2.069 0 40 HEAB CCOc1ccc(C(=O)COC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)cc1 5040749 MCJWIVBYYRBWBD-SPLOXXLWSA-N 402.447 2.312 0 40 HEAB COc1ccc(CC(=O)N[C@@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2)cc1OC 5221711 YTHNXZCVSJBFFR-OAHLLOKOSA-N 414.458 2.185 0 40 HEAB C[C@@H]1CCc2sc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c(C(N)=O)c2C1 5919961 JCFUOPLFFSJDNQ-LLVKDONJSA-N 421.544 2.474 0 40 HEAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)NC1CCCCC1 6461498 MSFQQYUDGKWXNJ-OAHLLOKOSA-N 408.520 2.465 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)c1 6931892 UAMLFSJNRPJSGZ-UHFFFAOYSA-N 409.398 2.381 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@@H](c2ccccc2F)n2nnnc2N1 10231883 GTJMZNQXICWNIM-QGZVFWFLSA-N 409.377 2.146 0 40 HEAB COC[C@@H](C)N1C[C@H](C(=O)N2CCC(c3nc4ccccc4cc3N)CC2)CC1=O 12087854 JUTZSWKHMBLUDL-CRAIPNDOSA-N 410.518 2.406 0 40 HEAB CCn1c(=O)n(CC(=O)Nc2ccccc2)c2c(C(N)=O)nc(-c3cccs3)nc21 12236896 WFVDNZJNGQOJRB-UHFFFAOYSA-N 422.470 2.079 0 40 HEAB C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)Nc1ccc(C(N)=O)cc1 12753119 RSNXEHNVUPDPJD-JTQLQIEISA-N 415.393 2.110 0 40 HEAB Cc1cc(C)n2nc(C(=O)Nc3ccccc3C(=O)N3C[C@@H](C)O[C@H](C)C3)nc2n1 12792678 OMSQKMGPZOVCDM-HUUCEWRRSA-N 408.462 2.243 0 40 HEAB CCCN(C(=O)c1c(CC)noc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12927172 BZIUIXLQVIPBLT-UHFFFAOYSA-N 411.462 2.083 0 40 HEAB CCOc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1 13667976 JZKSGSVCGAJEHH-UHFFFAOYSA-N 418.515 2.345 0 40 HEAB C[C@H](C(=O)Nc1cccc(Cl)c1N1CCOCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 14126225 JUUMCUDGTPGNLO-KFWWJZLASA-N 417.893 2.455 0 40 HEAB O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccnn1Cc1ccc(Cl)cc1 15641233 SHXONJPGVILRKF-UHFFFAOYSA-N 401.854 2.388 0 40 HEAB NS(=O)(=O)c1ccc(CNC(=O)CCCc2nc(-c3ccccc3)no2)cc1 16206162 KYRBBWLRWUBIBB-UHFFFAOYSA-N 400.460 2.023 0 40 HEAB Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccccc3)nnc1n2Cc1cccc(Cl)c1 17144425 SCFYLJVMMMUIGK-UHFFFAOYSA-N 406.833 2.440 0 40 HEAB NC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CN(C(=O)c2cccnc2)CCO1 19331774 CEEIWMKNAKERJM-QHCPKHFHSA-N 402.454 2.083 0 40 HEAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)N2CCOCC2)cc1 22232736 LBVPNCPCDMLYTD-UHFFFAOYSA-N 422.478 2.030 0 40 HEAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)Oc2ccc(Cl)cc21 22524579 GSWOJEQORDUYFR-OAHLLOKOSA-N 410.835 2.204 0 40 HEAB O=C(Cn1nc(C(=O)N2CCOCC2)cc1-c1cccs1)NCc1cccs1 23142150 YVWGWUFXWWFNLM-UHFFFAOYSA-N 416.528 2.462 0 40 HEAB O=S(=O)(c1ccc(NC2CCN(Cc3ccccc3)CC2)nc1)N1CCOCC1 24014428 VDLRWYOJFCLTNI-UHFFFAOYSA-N 416.547 2.179 0 40 HEAB Cn1ccnc1C(=O)c1ccc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 24596646 AJZLJFBQUGALFR-IRXDYDNUSA-N 408.458 2.155 0 40 HEAB CCCNC(=O)CCCCCNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl 32906324 HNYSZVUHHGXCEY-UHFFFAOYSA-N 417.959 2.407 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCCc2ccc3c(c2)OCCO3)cc1C 32908275 UQCJAVXGMBHYPG-UHFFFAOYSA-N 418.515 2.054 0 40 HEAB CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C 33028080 IIAHZLGHUOBTJM-UHFFFAOYSA-N 413.474 2.495 0 40 HEAB CC(C)CCN1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1=O 36356906 IXGODGJWLCFXEX-MRXNPFEDSA-N 407.536 2.304 0 40 HEAB O=C(Cc1csc(NC(=O)c2cnccn2)n1)NCc1nc(-c2ccccc2)no1 36657922 JLGPGIKYASVTIS-UHFFFAOYSA-N 421.442 2.094 0 40 HEAB COCCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(Cn3cccn3)c2)cc1 40081380 RGSPASPTTSWXNO-UHFFFAOYSA-N 414.487 2.108 0 40 HEAB O=C(Nc1ccc(F)c(N2CCS(=O)(=O)CC2)c1)c1ccc2c(c1)OCCO2 40151767 NEVAIWOODZFQCR-UHFFFAOYSA-N 406.435 2.084 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4ccn(C)c4c3)CC2)cc1 40287094 NYWZJPBBUSYKIG-UHFFFAOYSA-N 413.499 2.334 0 40 HEAB COCc1nn2c(C)c(C(=O)N3CCN(C)CC3)nnc2c1-c1cccc(Cl)c1 40385228 PJUQPKGVPDKCRA-UHFFFAOYSA-N 414.897 2.287 0 40 HEAB O=C(Cn1nc(N2CCN(Cc3ccccc3)CC2)ccc1=O)NC1CCCCC1 44894017 NCZKHNUCFFAUFS-UHFFFAOYSA-N 409.534 2.014 0 40 HEAB CCc1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)N(C)C)cc1 51134417 DEEPIXPQZMYJBD-HXUWFJFHSA-N 416.547 2.021 0 40 HEAB CCS(=O)(=O)N[C@@H]1CCCN(C(=O)c2cc3ccc(Br)cc3[nH]2)C1 58014171 OFNQRCSDMDHPKN-CYBMUJFWSA-N 414.325 2.474 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ncn(Cc3cccnc3)n2)c1 58441130 YGGKOBZHWWILRZ-UHFFFAOYSA-N 414.491 2.004 0 40 HEAB COC(=O)Cn1cc(CN2CCc3c(nc(N4CCCC4)[nH]c3=O)C2)c2ccccc21 72335546 BRESHLRKLOVPFO-UHFFFAOYSA-N 421.501 2.056 0 40 HEAB Cn1cnc(S(=O)(=O)N2CCC[C@H]2c2nc(N)ncc2-c2ccc(F)cc2)c1 72354929 NQVTVRWAYNUWMT-HNNXBMFYSA-N 402.455 2.124 0 40 HEAB O=C(c1cc([C@H]2CCCCN2C(=O)Cc2ccc(F)cc2)n[nH]1)N1CCOCC1 72380670 AGPCQNIUULLOJI-LJQANCHMSA-N 400.454 2.318 0 40 HEAB C[C@H]1CCCC[C@@H]1NC(=O)Cn1nc2c(cc1=O)CCc1nc(N3CCCC3)ncc1-2 72396426 IHLCLASCAAXJGZ-YJBOKZPZSA-N 422.533 2.094 0 40 HEAB Cc1cc(S(=O)(=O)Nc2nc(N)nc(N3N=CC[C@H]3C)n2)c(S)cc1Cl 73314847 TVHNFOKNVLGAGO-MRVPVSSYSA-N 413.916 2.090 0 40 HEAB Cc1c(C(=O)NC[C@@H](C)N2CCOCC2)c(=O)oc2ccc(Br)cc12 84067725 GLNINNRUDHVKGZ-LLVKDONJSA-N 409.280 2.314 0 40 HEAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cc(C)cc(C)c4)[C@H]3C2=O)cc1 101166101 OAFSITVQLFRLMJ-RBUKOAKNSA-N 407.430 2.244 0 40 HEAB Cc1sc2nc([C@H](C)OC(=O)CN3C(=O)[C@H]4CCCC[C@H]4C3=O)[nH]c(=O)c2c1C 102348870 ZHJRSDMMZJYVSG-WCFLWFBJSA-N 417.487 2.381 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)c1 102855616 HOQIPUDMWKGZOK-ZNFSNMQZSA-N 409.435 2.039 0 40 HEAB O=C(COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)NCCO 107638737 YNYOTSDSTSGWCE-UHFFFAOYSA-N 419.286 2.282 0 40 HEAB CN1CCC(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)CC1 113949388 QUUGVYJSGCDJQX-UHFFFAOYSA-N 413.971 2.092 0 40 HEAB CNC(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)OC)c2)c1 223834767 WAIIZMQDQORDJU-UHFFFAOYSA-N 412.851 2.296 0 40 HEAB Cc1ccc(NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)cc1N1CCCC1=O 225061068 SOOGYDZRAMRFRO-UHFFFAOYSA-N 423.520 2.369 0 40 HEAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCCN3CCCCC3)s2)cc1 225436635 JRBMZFNZAPTFRF-UHFFFAOYSA-N 423.564 2.253 0 40 HEAB CN(CC1(O)CCN(c2cccc3nccn23)CC1)C(=O)CC(C)(C)CC(=O)O 257211824 CAOSSBJCGDBZKF-UHFFFAOYSA-N 402.495 2.015 0 40 HEAB C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@H]2C(=O)[C@H](O)[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O 299817773 SOGONHOGEFLVPE-SSMGVQMWSA-N 416.514 2.392 0 40 HEAB CC(C)S(=O)(=O)c1ccc(CC(=O)N2CC[C@@H](Oc3ncc(F)cn3)C2)cc1 390827343 GHLVSYISCFUIHD-MRXNPFEDSA-N 407.467 2.020 0 40 HEAB c1ccc(CN2CCO[C@]3(CCCOC3)C2)c(CN2CCO[C@]3(CCCOC3)C2)c1 510602677 QENFPNCNXSYOSQ-DNQXCXABSA-N 416.562 2.449 0 40 HEAB CCCCNC(=O)Cc1noc([C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)n1 518323892 CXKMPPYBFDDQLD-HNNXBMFYSA-N 406.508 2.097 0 40 HEAB CCN1CCC[C@@H]1CN1C[C@@H](C(=O)Nc2ccc3c(c2)NC(=O)CS3)CC1=O 591641842 VIXVIWSYCJCKOW-DZGCQCFKSA-N 402.520 2.002 0 40 HEAB Cc1cc(OCC2CCN(C(=O)c3ccc(-n4nc(C)cc4C)nn3)CC2)ncn1 1565520679 DQNFQAWWPFZIAQ-UHFFFAOYSA-N 407.478 2.309 0 40 HEAB Cc1cc(C)n(-c2ccc(N3CCN(c4cc(C(F)(F)F)ncn4)CC3)nn2)n1 1889145830 WITUACSBFYWDIM-UHFFFAOYSA-N 404.400 2.415 0 40 HEAB O=c1c2ccccc2nnn1CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 3397967 YMVGEGUJBHLVNE-CQSZACIVSA-N 421.482 2.430 0 40 HEAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCCN(C)C)cc12 4133524 MGUKQIMGQPDNEU-UHFFFAOYSA-N 417.623 2.335 0 40 HEAB CC(C)NC(=O)NC(=O)COC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1 4371964 MDKFWPITICBEDE-SFHVURJKSA-N 411.458 2.325 0 40 HEAB COc1ccc(N(C(=O)c2ccc3c(c2)OCO3)[C@@H]2C=CS(=O)(=O)C2)c(OC)c1 5080614 PDTIKOTWWTZNDE-CQSZACIVSA-N 417.439 2.390 0 40 HEAB CC(=O)N[C@H]1[C@H](Oc2ccccc2Cl)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@@H]1O 8765499 IOTAOIMWBQMEAL-VEAXJEOVSA-N 409.822 2.017 0 40 HEAB biogenic COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ncccn1 8879576 YHGGKOTYJZTDLG-UHFFFAOYSA-N 422.532 2.391 0 40 HEAB O=C(NC[C@@H]1CN(c2ccc3c(c2)OCO3)C(=O)O1)c1cc(=O)c2ccccc2o1 9121092 LCELYCXWLOBMGE-CYBMUJFWSA-N 408.366 2.277 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(O)cc2)n2nnnc2N1 10231975 YOWGYTIJPHHNJC-INIZCTEOSA-N 411.805 2.357 0 40 HEAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCCN3CCOCC3)cc2)cc1 12526167 CWUWXBZLECNGHK-UHFFFAOYSA-N 417.531 2.248 0 40 HEAB COc1ccc(N([C@@H](C)C(=O)NCCN2CCCCC2)S(C)(=O)=O)cc1Cl 13678357 QEJLZIVGJPKGSR-AWEZNQCLSA-N 417.959 2.105 0 40 HEAB O=C(NCc1ccccc1)N1CCN(c2ccc3nnc(-c4ccco4)n3n2)CC1 13700771 PSKSSYJGPUYKSR-UHFFFAOYSA-N 403.446 2.416 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(CCc3ccccc3)C[C@]23C=C[C@H]1O3 15905430 IVKMPXCBBGKRGU-LOCCHRAXSA-N 418.449 2.379 0 40 HEAB CSCC[C@H]1N[C@@]2(C(=O)Nc3ccc(C)cc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12 15957341 HGEBMVUMLBLGLT-QSNWEANLSA-N 413.543 2.411 0 40 HEAB biogenic COc1ccc(Cl)cc1NC(=O)C(=O)NCCN1CCO[C@@H](c2ccccc2)C1 16955256 NICCUCJDYSBFOF-LJQANCHMSA-N 417.893 2.477 0 40 HEAB O=S(=O)(c1ccc(F)c(F)c1)N1CCO[C@H](c2nc(-c3cccnc3)no2)C1 19341082 CHBGLMFRWRCXGO-HNNXBMFYSA-N 408.386 2.172 0 40 HEAB CCCO[C@@H]1CCCN(C(=O)CN2CC[C@@H](c3cc(=O)n4c(n3)CCCCC4)C2)C1 19503768 QLUOKWVKBBPIPS-RTBURBONSA-N 416.566 2.177 0 40 HEAB Cc1nccn1CCC(=O)N1CCC[C@@H](N(C)S(=O)(=O)c2cccc(F)c2)CC1 19749697 CYMHLOHBQZJCJF-GOSISDBHSA-N 422.526 2.423 0 40 HEAB COCCNC(=O)c1cc([C@H]2CN(C(=O)c3ccccn3)CCO2)nc2ccccc12 19754072 GGVGGNNAVDTQIV-OAQYLSRUSA-N 420.469 2.220 0 40 HEAB CCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NCCN3CCOCC3)ccc12 20547680 XMWBALHVWBYHIZ-INIZCTEOSA-N 402.491 2.351 0 40 HEAB O=C(CCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccc(Br)cc1 21730926 IPDPIYZIOKRGQX-UHFFFAOYSA-N 408.277 2.220 0 40 HEAB COc1cccc(CSc2nc(CC(=O)Nc3ccccc3C(N)=O)cc(=O)[nH]2)c1 23138205 SUIOJQYJFIZCNE-UHFFFAOYSA-N 424.482 2.351 0 40 HEAB CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)C1 25438976 ADFNSSZNFOUMOL-ZDUSSCGKSA-N 414.911 2.196 0 40 HEAB Cn1c(SCC(=O)NC2CCCCCCC2)nnc1[C@@H]1CCS(=O)(=O)C1 32777805 JLCKZEBHAOYJAT-CYBMUJFWSA-N 400.570 2.038 0 40 HEAB C[C@H]1C[C@@H](C(N)=O)c2ccccc2N1S(=O)(=O)c1ccc(N2CCCC2=O)cc1 32804312 PYRSYCZGOQEPNB-KBXCAEBGSA-N 413.499 2.370 0 40 HEAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(CC(=O)NC4CC4)CC3)cc12 35325214 NPZVJIJFZUAMDF-UHFFFAOYSA-N 403.552 2.099 0 40 HEAB C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)cc2)C1=O 36080456 KTMNGDWBDSMALZ-KGLIPLIRSA-N 420.512 2.139 0 40 HEAB C[C@@H](C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2cccs2)CC1 36386013 CXKIQNRYHZDZDZ-HNNXBMFYSA-N 405.545 2.032 0 40 HEAB COC(=O)c1ccc(CNC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)cc1 39978431 MFRJZLWEJDUIBB-CYBMUJFWSA-N 402.472 2.114 0 40 HEAB CS(=O)(=O)N1CCC[C@H](C(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)C1 40092327 AMVZFLPUIJXYAG-INIZCTEOSA-N 413.971 2.092 0 40 HEAB Cc1nnc(NC(=O)[C@H](C)NC(=O)N2CCN(c3cccc(Cl)c3)CC2)s1 44900851 KDAJEGLQXIBDBG-NSHDSACASA-N 408.915 2.359 0 40 HEAB C[C@H](NC(=O)CN1CCC[C@H](C(=O)N2CCOCC2)C1)c1ccc2c(c1)CCCC2 54887302 KYGDFRZXJUQQBF-AVRDEDQJSA-N 413.562 2.313 0 40 HEAB Cc1nc(-c2cccc(Cl)c2)sc1C(=O)NCCCN1C(=O)C(=O)N(C)C1=O 58299276 RDMSDAZMZILZKG-UHFFFAOYSA-N 420.878 2.312 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)Nc1nnc([C@H]2CC(=O)N(c3ccccc3)C2)o1 62022975 HYSOSGJPNPVYMK-ZDUSSCGKSA-N 419.397 2.137 0 40 HEAB COc1ccc(N(CCC(N)=O)C(=O)CN2CCCN(C)c3cc(F)ccc32)cc1 72308380 QSORBQGPYHQTHC-UHFFFAOYSA-N 414.481 2.389 0 40 HEAB C[C@@H](CCc1ccco1)NC(=O)CN1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2 72325876 HXAUERZCWKMSKL-HJPURHCSSA-N 424.501 2.281 0 40 HEAB CCOC(=O)c1c(NC(=O)CSc2nccn2C)cc(OC)c(OC)c1OC 79057624 ODZLYVKGYWGSTD-UHFFFAOYSA-N 409.464 2.353 0 40 HEAB CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCN(CCOc2ccccc2)CC1 89954571 USZKRBLGLXCYNS-QHCPKHFHSA-N 407.514 2.183 0 40 HEAB O=C(N[C@H](C(=O)O)c1ccc(F)cc1F)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 95989723 LKIHSMDECQRBOG-KRWDZBQOSA-N 421.356 2.265 0 40 HEAB O=C(Cn1nc(N2CCN(Cc3ccccc3)CC2)ccc1=O)Nc1ccccc1 96836873 NGDTWERHYWDOOP-UHFFFAOYSA-N 403.486 2.204 0 40 HEAB O=C(OCc1ccccc1)C1=NN[C@H]2C(=O)N(c3ccc(Cl)c(F)c3)C(=O)[C@@H]12 100208429 BVYZWNAJSRGEHM-HUUCEWRRSA-N 401.781 2.040 0 40 HEAB CCC(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)[C@H](C)CC)C4)nn3c(O)c2C1 100234577 BBQURORBWMANRI-CABCVRRESA-N 413.522 2.482 0 40 HEAB CC[C@@H](NS(=O)(=O)c1cccc(C(=O)OC)c1)c1ccc(S(C)(=O)=O)cc1 223128543 ZFJIQQUINBBTOW-QGZVFWFLSA-N 411.501 2.306 0 40 HEAB Cn1ccc(NC(=O)CN2C[C@@H](c3cc(F)cc(F)c3)[C@@]3(CCCCC(=O)N3)C2)n1 257217806 DARZFULLLRKIFW-LAUBAEHRSA-N 417.460 2.165 0 40 HEAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@H]2c2ccc(CNC(C)=O)cc2)cc1 257261024 LFLMWHWCPKWNEF-GOTSBHOMSA-N 409.530 2.335 0 40 HEAB COc1ccc(N2C[C@@H]3C[C@]3(C(=O)Nc3ccc(OC)c(OC)c3)S2(=O)=O)cc1 260828914 FKTNYSLKYLWHOW-RBZFPXEDSA-N 418.471 2.260 0 40 HEAB CN1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)CC1 408591642 JUGCRUWXWOWONJ-LJQANCHMSA-N 421.950 2.004 0 40 HEAB CCOc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1S(=O)(=O)N1CCCC1 408696938 GKVGNSHZALQPCQ-UHFFFAOYSA-N 417.487 2.221 0 40 HEAB CCN1CCC[C@H]1CNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccc(C)cc1 408710312 WUPJRTKLQSYZCL-IBGZPJMESA-N 422.529 2.464 0 40 HEAB COc1ccccc1CN(C)C[C@@]1(O)CN(C(=O)CCc2ccccc2)CC[C@@H]1O 585283614 FNERAZYGRUQMJG-LADGPHEKSA-N 412.530 2.084 0 40 HEAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NC[C@H](O)CO)ccc21 643576222 UDBDNGDEKVADMG-NRFANRHFSA-N 419.566 2.297 0 40 HEAB CCN(CC)CCN(Cc1ccc(Cl)cc1)C(=O)Cn1[nH]cc2c(=O)ncnc1-2 1531693604 VTGQQLQAARVLHN-UHFFFAOYSA-N 416.913 2.095 0 40 HEAB Cc1ncnc(OCC2CCN(C(=O)Cn3cnc4ccccc4c3=O)CC2)c1C 1565520819 SLSVSNWGKXICOW-UHFFFAOYSA-N 407.474 2.121 0 40 HEAB Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)N(C)CCO 2331039 JTRAASPUMUPEGS-UHFFFAOYSA-N 411.487 2.174 0 40 HEAB O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1cccc(Cn2cc(Br)cn2)c1 2731402 JGCZEPGZXAWPFL-GEEKYZPCSA-N 402.248 2.361 0 40 HEAB CCOC(=O)CSCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 3258618 LJFZBQRSKJYJKO-UHFFFAOYSA-N 400.522 2.096 0 40 HEAB CC[C@H]1CCCCN1C(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 4272234 BNMSWOKRJIGYDH-KRWDZBQOSA-N 411.502 2.474 0 40 HEAB CC[C@H](C)N(C(=O)CSc1nc2ccc(OC)cc2[nH]1)[C@H]1CCS(=O)(=O)C1 4273868 VRMIWIQZSKOJOT-STQMWFEESA-N 411.549 2.478 0 40 HEAB CCOc1cc2c(cc1/C=C1/NC(=O)N(Cc3ccc(C(=O)OC)o3)C1=O)OCO2 6207441 BBKBKGOSMVCAEH-AWNIVKPZSA-N 414.370 2.287 0 40 HEAB O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)NC1CCCC1 6384492 OTQYWUASHNMVRT-UHFFFAOYSA-N 416.499 2.381 0 40 HEAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1 6954990 IJYJJXQNRYUOOR-WJDWOHSUSA-N 418.471 2.287 0 40 HEAB O=C(COC(=O)CCNS(=O)(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1 7477064 UPFYSWJDZVHEMW-UHFFFAOYSA-N 414.842 2.329 0 40 HEAB CC(C)[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc2c(c1)OCCCO2 7764243 VRYDISQYVKADHR-NRFANRHFSA-N 408.458 2.466 0 40 HEAB COC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc2c1CCN(C)C2 9831972 PUFSDYBNPJGAGV-UHFFFAOYSA-N 422.528 2.325 0 40 HEAB CCCNC(=O)[C@H](C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9834072 JLPWOGNDVMGRAB-ZDUSSCGKSA-N 415.943 2.159 0 40 HEAB O=c1ccc(-c2ccc(F)cc2)nn1CCNS(=O)(=O)CCc1ccccc1 9844640 DZQIAKCTYDUNMB-UHFFFAOYSA-N 401.463 2.212 0 40 HEAB O=C(NCCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)c1cccc(F)c1 11796191 BVWIQFZCPHSBRB-UHFFFAOYSA-N 423.485 2.237 0 40 HEAB CCOc1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)cc1 11858091 NOIJWEANYQAWDN-UHFFFAOYSA-N 424.500 2.261 0 40 HEAB CC(=O)N1Cc2cc(C)ccc2O[C@]2(CCCN(C(=O)CCCn3cncn3)C2)C1 12365372 UEEPHMRAEFRWJM-QFIPXVFZSA-N 411.506 2.169 0 40 HEAB O=C(COC[C@@H]1CCCCO1)N1CCC[C@@H](c2cc(C(F)F)n3ncnc3n2)C1 12407017 YPPNKVMJIQSZFH-KGLIPLIRSA-N 409.437 2.354 0 40 HEAB CNS(=O)(=O)Cc1ccc(CNC(=O)c2cc(C)nc3c2cnn3C(C)C)cc1 12892361 YZWFMHWLMPDJGM-UHFFFAOYSA-N 415.519 2.300 0 40 HEAB CCOC(=O)[C@@H]1CCCN(Cc2nc(CC(=O)Nc3ccccc3OC)no2)C1 12951089 QSLRYWFAZBRIHH-CQSZACIVSA-N 402.451 2.035 0 40 HEAB CN(c1cccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)c1)S(C)(=O)=O 13717352 ZHRXHNFRXSNQBX-UHFFFAOYSA-N 415.471 2.097 0 40 HEAB Cc1nnc(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)n1C1CC1 14022728 RCLUEVWFJWBQLY-INIZCTEOSA-N 412.581 2.362 0 40 HEAB O=S(=O)(c1ccc(N2CCC(c3nnc4ccccn34)CC2)nc1)N1CCCC1 14234665 LFLGHYSOIYGDDB-UHFFFAOYSA-N 412.519 2.293 0 40 HEAB COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)cc1S(=O)(=O)N(C)C 14493613 CLVAFOJBFCVMLT-CQSZACIVSA-N 421.450 2.149 0 40 HEAB CNS(=O)(=O)c1ccc(C(=O)NCCc2ccc(OC(F)F)c(OC)c2)cc1 18205139 QFGWJDOMLFWAKL-UHFFFAOYSA-N 414.430 2.177 0 40 HEAB COc1ccccc1N1C[C@@H](NC(=O)[C@@H](Nc2nc(C)cc(C)n2)C(C)C)CC1=O 19118795 BXTKTNAUWOOCSS-JXFKEZNVSA-N 411.506 2.460 0 40 HEAB O=C(Cc1cccc(F)c1)N1CCC(Cn2nnn(-c3cccs3)c2=O)CC1 19293690 UCOBUGDFYNBVFH-UHFFFAOYSA-N 401.467 2.111 0 40 HEAB C[C@H]1C[C@H]1C(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccncc1)C2 19463373 PQELZNRWMQQDON-POZUXBRTSA-N 421.501 2.073 0 40 HEAB CN1C(=O)COc2ccc(NS(=O)(=O)c3cc4c(cc3Cl)OCCO4)cc21 19590994 XUNNOAJNXXSASM-UHFFFAOYSA-N 410.835 2.267 0 40 HEAB CNc1nc([C@H]2CCCN2C(=O)COc2ccccc2)nc2c1CCN(C(C)=O)C2 19708622 ZKVOCFBVJORHSO-LJQANCHMSA-N 409.490 2.165 0 40 HEAB CNc1nc(C2CCN(C(=O)COc3ccc(F)cc3)CC2)nc2c1CCN(C)C2 19710947 DWKVMFZUFHQOTK-UHFFFAOYSA-N 413.497 2.430 0 40 HEAB Cc1nc([C@H]2CCCCN2CC(=O)N(C)C)nc2c1CCC(=O)N2Cc1ccccn1 19740925 REGHURGIKQLJAK-LJQANCHMSA-N 422.533 2.275 0 40 HEAB Cc1ccc(OCC(=O)NCCNC(=O)c2nc(-c3ccc(F)cc3)no2)cc1C 20394881 NHFAMATWZSBZAG-UHFFFAOYSA-N 412.421 2.418 0 40 HEAB COc1cccc(N2C[C@H](C(=O)NCCNC(=O)CC3CCCCC3)CC2=O)c1 20746173 KCVOILBEJSGXLO-QGZVFWFLSA-N 401.507 2.251 0 40 HEAB CN(C(=O)COC(=O)c1nccnc1N)[C@]1(c2ccccc2Cl)CCCCC1=O 21736423 LAQHMQPXAFNJQO-FQEVSTJZSA-N 416.865 2.366 0 40 HEAB O=C(NCc1ccccc1CN1CCOCC1)N1CCN(c2nccs2)CC1 22423999 HPMPXGBKTGKNBV-UHFFFAOYSA-N 401.536 2.007 0 40 HEAB COc1cccc(Nc2nnc(SCc3ccc(OC)c(OC)c3)n(N)c2=O)c1 28536037 ADWZDCPXQAIZSG-UHFFFAOYSA-N 415.475 2.414 0 40 HEAB Cc1nn(CC(=O)NCC2(N3CCOCC3)CCCCC2)c(C)c1Br 28575203 ZKGJNVARZUIJOH-UHFFFAOYSA-N 413.360 2.414 0 40 HEAB Cc1nc2ccccc2n1CCNC(=O)c1sccc1S(=O)(=O)NC1CC1 28955330 PYDQFNKZQTYOAU-UHFFFAOYSA-N 404.517 2.277 0 40 HEAB CCNC(=O)CN(CC)S(=O)(=O)c1cc(Cl)cc(Br)c1OC 32909122 OCBMREWRQXUFQU-UHFFFAOYSA-N 413.721 2.258 0 40 HEAB C[C@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 35388442 SZLOUMWZHCRIJH-UONOGXRCSA-N 420.000 2.403 0 40 HEAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2[C@H]1c1ccncc1 37866387 YMNPOUCSDZJTIL-GOSISDBHSA-N 403.438 2.468 0 40 HEAB CS(=O)(=O)c1ccccc1C(=O)N1CCC[C@H](c2nnc3n2CCCCC3)C1 40059590 XUKHMVYFROVYAT-HNNXBMFYSA-N 402.520 2.428 0 40 HEAB Cc1cc(NC(=O)CCc2cnn(-c3ccccc3)c2)n([C@H]2CCS(=O)(=O)C2)n1 40062750 PZLUREKMGDKQSN-SFHVURJKSA-N 413.503 2.308 0 40 HEAB CN1C(=O)C(=O)N(CN2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)C1=O 40083014 DDFKWIFIBFYWRR-UHFFFAOYSA-N 416.478 2.050 0 40 HEAB COCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C(C)=O)cc2)c1=O 44841049 RHNUKXBSJCOXCN-UHFFFAOYSA-N 409.442 2.041 0 40 HEAB COc1ccc(CCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 44907149 UQVFCLXORLQPJG-FQEVSTJZSA-N 418.515 2.280 0 40 HEAB C[C@@H](NC(=O)CN1CCC[C@H](C(=O)N2CCOCC2)C1)c1ccc2c(c1)CCCC2 54887303 KYGDFRZXJUQQBF-GCJKJVERSA-N 413.562 2.313 0 40 HEAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)N1CCCCC1 65615095 AURFICMYTMNMDV-WMLDXEAASA-N 421.925 2.470 0 40 HEAB CCOc1ccccc1-n1ccn(CC(=O)N[C@@H](C)c2cccc(OC)c2)c(=O)c1=O 67319637 LANXTDKAAHEXGP-INIZCTEOSA-N 423.469 2.284 0 40 HEAB O=C(CNC(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1ccc2nsnc2c1 71288898 MWNOCVQWXKZRSA-UHFFFAOYSA-N 414.466 2.301 0 40 HEAB COC(=O)N[C@H](C(=O)N1CCC[C@@H](CNC(=O)c2ccncc2Cl)C1)C(C)C 95448210 PGWDCOUHJUCDCY-BBRMVZONSA-N 410.902 2.084 0 40 HEAB COCCN(C)c1nc(C2CCN(S(C)(=O)=O)CC2)cc2c1ncn2C(C)C 96267197 NPEOTBDAWXJNAQ-UHFFFAOYSA-N 409.556 2.234 0 40 HEAB CCOC(=O)C1=NN(c2ccccc2OC)[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12 100942431 QVJBNCUQBNXYME-IEBWSBKVSA-N 423.425 2.001 0 40 HEAB COc1ccc(N2C(=O)C[C@H](c3c(C)nn(-c4ccccn4)c3N)C2=O)cc1OC 101719477 JTCOJYLIQFQGTH-CQSZACIVSA-N 407.430 2.222 0 40 HEAB Cc1ccc(Cl)cc1NC(=O)COC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 102006853 DHCXGVYSLPHULF-GASCZTMLSA-N 404.850 2.471 0 40 HEAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(c2ccccn2)CC1 102160069 XNAFLNHNEQSIJQ-UHFFFAOYSA-N 403.486 2.480 0 40 HEAB COc1ccc(S(=O)(=O)NCCCc2ccc(F)cc2)cc1N1C(=O)CCC1=O 224213090 LGBCPTDWKVIPRQ-UHFFFAOYSA-N 420.462 2.399 0 40 HEAB CC[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1ccc(F)cc1)S(C)(=O)=O 225262410 QMKPLFRGUITPFM-SJORKVTESA-N 422.478 2.327 0 40 HEAB Cc1nn(-c2ccccn2)c(C)c1CCNS(=O)(=O)c1ccc2c(c1)OCCO2 225583410 GVLGVGCOEVZRBD-UHFFFAOYSA-N 414.487 2.176 0 40 HEAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 245227482 OKYQFGQKZGUEDJ-OWCLPIDISA-N 416.565 2.096 0 40 HEAB CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)N1C[C@H](C)O[C@@H](C)C1 245265821 IGWYROCOYDHIOF-CWLGOENISA-N 404.507 2.399 0 40 HEAB CCOC(=O)[C@H]1C[C@@]23C=C[C@@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@H]3C5 253505013 ONBDLKAADLMHFE-KNTKPHHSSA-N 411.498 2.479 0 40 HEAB biogenic,in-vitro CO[C@H]1CN(CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)CC[C@@]12CCCO2 257201335 AHGARTKMJFCTHC-PXNSSMCTSA-N 418.519 2.463 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N(C)C(=O)c2cnc(C)nc2)CC1 257322154 WETZPPADAOZXRS-QNWVGRARSA-N 410.518 2.235 0 40 HEAB CC(C)OC(=O)c1ccccc1NC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 408617647 AUXDYGOVOCVFAS-UGKMDEAVSA-N 408.454 2.243 0 40 HEAB O=C1NCCN(Cc2nnc3n2CCCCC3)[C@H]1c1ccccc1Br 502555177 VOTDTKZHHNFESS-KRWDZBQOSA-N 404.312 2.440 0 40 HEAB Cn1cc(-c2cncc(C(=O)Nc3ccc(NC(=O)CN4CCOCC4)cc3)c2)cn1 595195258 BWXCTIYTWGZMKS-UHFFFAOYSA-N 420.473 2.005 0 40 HEAB CS(=O)(=O)N(CC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCO2 4511476 YMYFTIDJJJHRNF-UHFFFAOYSA-N 406.504 2.266 0 40 HEAB COc1ccc(NS(=O)(=O)c2ccccc2Cl)cc1S(=O)(=O)N(C)C 5602479 AFGNQSKIRYCOGM-UHFFFAOYSA-N 404.897 2.400 0 40 HEAB COc1ccc(C(=O)OCC(=O)N(C)C)cc1S(=O)(=O)Nc1ccc(C)cc1 7976835 DBSIRURUECOAGT-UHFFFAOYSA-N 406.460 2.049 0 40 HEAB C[C@@H]1Oc2ccc(NC(=O)CNC(=O)c3ccccc3OC(F)F)cc2NC1=O 8015344 KGQLTYWVONUZNS-JTQLQIEISA-N 405.357 2.376 0 40 HEAB COc1cc(CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc(OC)c1OC 8703905 OIDHWYVDINBFGJ-UHFFFAOYSA-N 408.476 2.144 0 40 HEAB Cc1csc(=O)n1CC(=O)N1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21 9314432 ICACVKXTIKNALB-KRWDZBQOSA-N 401.488 2.025 0 40 HEAB CCCCNC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 11470024 KGKWKFZPXVNHPM-UHFFFAOYSA-N 410.536 2.253 0 40 HEAB O=C(COc1ccccc1)N1CCC2(CC1)NC(=O)N(CCOc1ccccc1)C2=O 11694107 SSHNQMUZCZFMIU-UHFFFAOYSA-N 423.469 2.057 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)N3CCCCC3)CC2=O)c(OC)c1 11834829 RRNMVAXVAFACCZ-CABCVRRESA-N 404.463 2.001 0 40 HEAB CCOC(=O)[C@]1(C[C@H]2CC(c3ccc(F)cc3)=NO2)CCCN(S(C)(=O)=O)C1 12156705 VBILRADIRNOCLO-APWZRJJASA-N 412.483 2.314 0 40 HEAB COc1cccc(N2CCn3c2nc2c3c(=O)n(Cc3ccccc3C)c(=O)n2C)c1 12538503 YNKZVBQTORXRFZ-UHFFFAOYSA-N 417.469 2.414 0 40 HEAB CC[C@H](C)Nc1nnc(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)s1 12743470 KRKXHKZGFJMODH-NSHDSACASA-N 411.553 2.029 0 40 HEAB CN(C)C(=O)c1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 12749121 OCDRBPWANYIDGN-UHFFFAOYSA-N 415.515 2.103 0 40 HEAB COC(=O)/C=C/c1ccc(OCC(=O)NC[C@H]2COc3ccccc3O2)c(OC)c1 12789574 IIKGNMDYOMOJKS-DZZUKKPASA-N 413.426 2.216 0 40 HEAB Cc1cc(C(=O)CN2C(=O)[C@@H]3CCCN3C2=O)c(C)n1Cc1ccc2c(c1)OCO2 12858606 PYNBTKGBGNIMRS-KRWDZBQOSA-N 409.442 2.491 0 40 HEAB C[C@@H]1Cc2ccccc2N1C(=O)CNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13235770 YAXPWEZKMKXWAW-KUHUBIRLSA-N 420.469 2.441 0 40 HEAB C[C@H](C(=O)Nc1ccc(C(N)=O)cc1)n1nnc(-c2ccccc2Br)n1 14124094 ZEJMEJKTWUBVSV-SNVBAGLBSA-N 415.251 2.401 0 40 HEAB Cc1ccc2c(c1)[C@H](NC(=O)[C@@H](C)N1C(=O)NC(C)(C)C1=O)CC1(CCOCC1)O2 19219304 ITDYCMSTRZPSIB-GDBMZVCRSA-N 415.490 2.203 0 40 HEAB COCc1cc(=O)[nH]c([C@@H]2CCCN(Cc3cc(OC)c(OC)c(OC)c3)C2)n1 19594301 JYDDPNDWQPJCEJ-OAHLLOKOSA-N 403.479 2.322 0 40 HEAB CNCc1cc(N(C)C)nc([C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)n1 19709602 OFYDGMRDCUUXGW-INIZCTEOSA-N 403.552 2.139 0 40 HEAB CCCCCNC(=O)c1c(N)n(CCN2CCOCC2)c2nc3ccccc3nc12 20290774 JQKASEWSZTVVJE-UHFFFAOYSA-N 410.522 2.419 0 40 HEAB O=C(N[C@H]1CC(=O)N(c2ccccc2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22664414 DBDHOQINTYUYPZ-SFHVURJKSA-N 422.485 2.048 0 40 HEAB O=C(CSc1nnnn1C1CCCC1)N1CCN(CCOc2ccccc2)CC1 23731311 COOCFNKIYBIIFI-UHFFFAOYSA-N 416.551 2.104 0 40 HEAB Cc1ccc(C)c([C@H](C)NC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)c1 32731517 YEVCCADMITZXKX-INIZCTEOSA-N 417.531 2.278 0 40 HEAB COc1cccc(CN2CCN(S(=O)(=O)c3c(C)nn(C(F)F)c3C)CC2)c1 36614986 ULUCOJHMESPYMF-UHFFFAOYSA-N 414.478 2.410 0 40 HEAB CCN(CC(=O)NCCc1ccc(OC)cc1)S(=O)(=O)c1cc(F)ccc1OC 39986318 RDSARAUVOTZTBA-UHFFFAOYSA-N 424.494 2.212 0 40 HEAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)COC2CCCC2)c(=O)[nH]c1=O 40140510 LRMMFLWELLPLQK-UHFFFAOYSA-N 404.467 2.004 0 40 HEAB Cc1nn2c(nnc3c(=O)n(CCN4CCOCC4)ccc32)c1-c1ccc(Cl)cc1 40396062 BSDOBELXEANRDN-UHFFFAOYSA-N 424.892 2.400 0 40 HEAB O=C(Cn1cnc2c(c1=O)CN(Cc1ccccc1)CC2)Nc1ccc2c(c1)OCO2 49400735 RQZRSADROZEBJP-UHFFFAOYSA-N 418.453 2.169 0 40 HEAB C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCN(c2ccccc2Cl)CC1 57406238 DLZVPWXFBXLPLW-CQSZACIVSA-N 422.938 2.137 0 40 HEAB Cc1ccc2c(c1)C(=O)C[C@]1(CCC(=O)N([C@@H](C)C(=O)N3CCC(O)CC3)CC1)O2 72328079 IWWHPUDEEASAAR-QMHKHESXSA-N 414.502 2.083 0 40 HEAB CN(C)C(=O)c1sc2ccccc2c1[C@@H]1CCN(C(=O)c2ccc(=O)n(C)n2)C1 72352507 XRYHRJIKOCUZLI-CYBMUJFWSA-N 410.499 2.327 0 40 HEAB CCCC[C@H](C(=O)N1CCC[C@H](C(=O)Nc2ccccc2)C1)N1CCCS1(=O)=O 89950161 ITOHLEIFMIEHQI-PKOBYXMFSA-N 421.563 2.458 0 40 HEAB CCOC(=O)C1=C(CSc2cccnn2)NC(=O)N[C@H]1c1ccc(OC)cc1 95469123 KNIJDVGDMIHGEP-KRWDZBQOSA-N 400.460 2.449 0 40 HEAB CC[C@@H](C)[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 100778693 XDJRPBOTYGEWOQ-LGKHCZOZSA-N 417.550 2.095 0 40 HEAB Cn1ccnc1C(=O)c1ccc(NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 103593427 AJZLJFBQUGALFR-IAGOWNOFSA-N 408.458 2.155 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)OC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 108838226 LQHYUYRBSDWLPK-MVJTYMMSSA-N 410.470 2.237 0 40 HEAB C[C@]12CC[C@@H]3[C@@]45CC[C@@H](O)C[C@]4(O)CC[C@@]3(O[C@H]5O)[C@@H]1CC[C@@H]2C1=CC(=O)OC1 118939785 LEXZZTKQKOEXQZ-DWBSPQAWSA-N 404.503 2.056 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)N[C@H](C)c2cc(OC)ccc2OC)ccc1OC 225231668 GJSKXJGVWFPRIU-GFCCVEGCSA-N 408.476 2.112 0 40 HEAB Cc1nn(C)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)CC1 248097311 DEEUXOJPJHTTDQ-QXRTWZOPSA-N 408.568 2.070 0 40 HEAB CCS(=O)(=O)N1CCC[C@H](C(=O)NCCNc2ccnc3cc(Cl)ccc23)C1 260737131 JXESQABXLZWWPB-AWEZNQCLSA-N 424.954 2.478 0 40 HEAB Cc1ccn2c(=O)c(C(=O)N3CCO[C@]4(CCCC[C@H]4N4CCCC4)C3)cnc2c1 306140164 UMCQRENNTHRRAC-AUSIDOKSSA-N 410.518 2.253 0 40 HEAB Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C)ccc3C)CC2=O)c1 408658187 QFHOFNNJUAOUTO-SFHVURJKSA-N 423.469 2.287 0 40 HEAB COc1cc(OC)nc(N2CCOC[C@@]3(CC(=O)N([C@H](C)c4ccccc4)C3)C2)n1 585104515 OOTXJIQSDSWADJ-ZHRRBRCNSA-N 412.490 2.310 0 40 HEAB Cc1ccccc1S(=O)(=O)N1CCC2(CC1)CO[C@@H](CN1CC[C@@H](C)[C@H](O)C1)C2 585105141 ZENGROIAWKRIJP-MISYRCLQSA-N 422.591 2.258 0 40 HEAB COCCOc1cc(CN(C)C[C@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OC 585269616 BZZZAOMPBFNOFM-JOCHJYFZSA-N 419.497 2.328 0 40 HEAB Cn1nc2c(c1NC(=O)C(=O)N1CCc3c(ncn3-c3ccccc3)C1)CCCC2 1615612577 HLLRQMOYNLVWKK-UHFFFAOYSA-N 404.474 2.008 0 40 HEAB CCn1cc(S(=O)(=O)N2C[C@H]3CCC[C@@]3(COc3ncc(C)cn3)C2)nc1C 1888876249 UTGWOVOIJJPXNK-APWZRJJASA-N 405.524 2.180 0 40 HEAB Cc1ccccc1OC[C@@H](O)Cn1c(=N)n(CCN2CCOCC2)c2ccccc21 809649 BNLJCHZXULDCKX-IBGZPJMESA-N 410.518 2.003 0 40 HEAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCCCC3)cc2c1 893118 RFWQSKBMTSQZQE-YLJYHZDGSA-N 424.505 2.278 0 40 HEAB COC(=O)c1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 938875 IGOJPNAVBHOSAI-INIZCTEOSA-N 410.426 2.004 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1C 2620699 MWRROCPKXXCVKI-UHFFFAOYSA-N 402.403 2.010 0 40 HEAB COc1ccccc1NC(=O)C[C@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)C(F)(F)F 4751552 VVGFIYBXIRGHMC-UBHSHLNASA-N 413.396 2.224 0 40 HEAB CC[C@H](C)N1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 5347254 HLDAZIGKCCKODR-NNBPKYSQSA-N 403.482 2.448 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2NS(C)(=O)=O)cc1 5573199 WWXIXCCJJQOMBG-LBPRGKRZSA-N 419.459 2.201 0 40 HEAB CC1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1 5824525 JTZNQYZKOPWNPB-UHFFFAOYSA-N 409.534 2.298 0 40 HEAB CN(C)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)cc1 7540332 GYLGBYZKWHECAT-CYBMUJFWSA-N 405.451 2.068 0 40 HEAB O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)N[C@@H]1CCCc2ccccc21 8327865 GRVVIBKLXCAXFJ-XJKSGUPXSA-N 421.544 2.333 0 40 HEAB Cc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2Cc2cccnc2)cc1 8656882 TTXPQSZRINTJNJ-UHFFFAOYSA-N 400.442 2.105 0 40 HEAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nnc(-c4ccc(C)cc4)n3N)nc2c1 8882022 TVVYVYAKYRTENB-UHFFFAOYSA-N 422.470 2.283 0 40 HEAB COCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1ccc(F)cc1 8943502 JQCOWFFUWYBZTA-UHFFFAOYSA-N 404.471 2.176 0 40 HEAB CCC(=O)N(c1nnc(SCC(=O)Nc2sccc2C(N)=O)s1)C1CC1 9831837 ZBYCFKFOPNACTN-UHFFFAOYSA-N 411.534 2.335 0 40 HEAB CN(C1CC1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1 10099454 NPBKAGSOZMMOMO-UHFFFAOYSA-N 419.528 2.371 0 40 HEAB NC(=O)[C@H]1CCCN(C(=O)C2CCC3(CC2)CNC(=O)c2cc(Cl)ccc2O3)C1 12087242 XQCRXBRZIRQUIC-GJGORFQUSA-N 419.909 2.115 0 40 HEAB CCOc1ccc(C(=O)N[C@H](C(=O)NC[C@@H](C(C)C)N2CCOCC2)C(C)C)cc1 12735281 VFTKPBCXZZGQOK-SFTDATJTSA-N 419.566 2.313 0 40 HEAB Cc1nn(C)c(C)c1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12902573 RDJROEJSZZPZGV-UHFFFAOYSA-N 412.462 2.355 0 40 HEAB CCCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(I)cc1 12982694 JMVPTHGZTHAYLB-ZDUSSCGKSA-N 422.288 2.434 0 40 HEAB O=C(NCCn1cc(-c2ccncc2)c(C2CC2)n1)c1ccc(-n2cnnn2)cc1 19332177 KYHVXALWPKNVBY-UHFFFAOYSA-N 400.446 2.228 0 40 HEAB O=S(=O)(CCc1ccncc1)N1CCO[C@@H](c2nc(Cc3cccs3)no2)C1 19343811 HUILEOAAOFUMMF-MRXNPFEDSA-N 420.516 2.063 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(c3n[nH]cc3C(=O)N3CCCC3)CC2)cc1 19557003 OHGAJLKIYJTCFD-UHFFFAOYSA-N 418.519 2.223 0 40 HEAB CC(=O)N1CC[C@](Cc2cc(-c3ccccc3)no2)(C(=O)NC2CCN(C)CC2)C1 19703493 JENCWIPJRMDVJR-HSZRJFAPSA-N 410.518 2.333 0 40 HEAB CNc1nc([C@H]2CCCN2C(=O)Cc2csc(C)n2)nc2c1CCN(C(C)=O)C2 19707332 NPEGOEVBYXBZGI-QGZVFWFLSA-N 414.535 2.094 0 40 HEAB CC(=O)N1CCc2nc([C@@H]3CCCN(C)C3)nc(NCc3ccc(CO)cc3)c2C1 19711300 SULAUURQAKKGDD-LJQANCHMSA-N 409.534 2.295 0 40 HEAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@H]1c1ccccc1 19899527 ZRXWWPWDHIPZAG-SFTDATJTSA-N 420.513 2.211 0 40 HEAB CCCc1cc(=O)oc2cc(OCC(=O)NCCN3CCOCC3)c(Cl)cc12 20546737 LWVIIEXZRPCDBB-UHFFFAOYSA-N 408.882 2.226 0 40 HEAB COc1ccc(CCCNC(=O)CN(c2ccccc2OC)S(C)(=O)=O)cc1 22362586 XHTBPARAIYTGMY-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB COc1ccc(CN2CCN(CC(=O)N3CCc4ccccc4C3)CC2)cc1OC 22784859 CRWAOYXNFHJQMZ-UHFFFAOYSA-N 409.530 2.406 0 40 HEAB COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[nH]c(=O)c32)cc1 40389041 KCEQKQMJBKZOIP-WFASDCNBSA-N 411.462 2.222 0 40 HEAB Cc1cccc(N2CCN(CC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)CC2)c1C 57727935 GZWSWTYOLYNKOV-HXUWFJFHSA-N 421.607 2.097 0 40 HEAB CC(=O)Nc1cc(-c2ccccc2)nn(CC(=O)Nc2ccc3c(c2)OCO3)c1=O 64604830 QZDUJBMEICKCAK-UHFFFAOYSA-N 406.398 2.236 0 40 HEAB CC(C)(C)NC(=O)Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O 67197315 UBJFKWXGRQIFDP-UHFFFAOYSA-N 404.268 2.235 0 40 HEAB CN(CCCC(=O)OC(C)(C)C)C(=O)CNC(=O)c1ccc(Br)o1 72301235 HQHSRMBWZSPAFH-UHFFFAOYSA-N 403.273 2.352 0 40 HEAB CC(C)N(CCC(=O)O)C(=O)CCNC(=O)c1cc(F)ccc1Br 95970063 XCVXTGXZWFOZLH-UHFFFAOYSA-N 403.248 2.420 0 40 HEAB C[C@H](NC(=O)[C@H]1CCN1S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 97133750 FDKNUIHNUVRPKS-WMLDXEAASA-N 402.472 2.098 0 40 HEAB CC1(C)[C@@]2(C)CC[C@@]1(C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)OC2=O 100845293 BNANOFNJKOWXHE-VXKWHMMOSA-N 400.475 2.181 0 40 HEAB CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)OC(C)(C)C)cc2C[C@@H]1C 106924768 LQEZGCMNJRRVJN-UGSOOPFHSA-N 408.520 2.479 0 40 HEAB COc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2CCO)cc(OC)c1 206598048 XFGKCZGWUPCJKR-UHFFFAOYSA-N 421.500 2.198 0 40 HEAB C[C@](O)(CNC(=O)c1ccccc1S(=O)(=O)C(F)F)c1ccc2c(c1)OCO2 206703925 IGZLMBRIZBXILT-SFHVURJKSA-N 413.398 2.049 0 40 HEAB CSc1nnc(NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)s1 225378183 VNHPKOQLWCPPTK-ZETCQYMHSA-N 408.477 2.331 0 40 HEAB COCC(=O)N1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1 225475134 DYPNSJHHUVZSLI-UHFFFAOYSA-N 401.532 2.158 0 40 HEAB biogenic,in-vitro CCOC(=O)[C@]1(N)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242688647 VVWRGOMRMBBQDZ-LMMKCTJWSA-N 423.874 2.269 0 40 HEAB COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@H]1C[C@@H]3C(=O)N1CCCC[C@@H]1CO)NC2=O 247975582 VXRVCCDZBKAQKX-GKYPSJRSSA-N 414.502 2.323 0 40 HEAB COc1ccccc1CNC(=O)C(=O)NC[C@@H](O)c1ccc(-c2ccsc2)o1 390832127 XMABCLJXEJZMLM-OAHLLOKOSA-N 400.456 2.483 0 40 HEAB Cc1nnc2ccc(NCc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)nn12 614309974 ROQOQADIULZAEU-CQSZACIVSA-N 400.508 2.465 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)NCC2(c3ccsc3)CCOCC2)cc1 952990149 VZZPXOFECYENGN-UHFFFAOYSA-N 408.545 2.477 0 40 HEAB COCCN1CC2(CCN(C(=O)c3cc(C(C)=O)[nH]n3)CC2)c2cc(F)ccc21 1565544233 GOLBURRVJTWSNN-UHFFFAOYSA-N 400.454 2.392 0 40 HEAB O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(c2ccccc2)CC1 2690268 OKSROUNBXOKHSP-UHFFFAOYSA-N 412.515 2.270 0 40 HEAB O=C(CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCCC1)NC1CCCC1 4161191 KJRZBNKCWMQGJU-UHFFFAOYSA-N 414.485 2.309 0 40 HEAB O=C(O)CNC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)cc1 4836827 JYIYOIFDGIEREV-XNTDXEJSSA-N 403.232 2.421 0 40 HEAB CCOC(=O)C1=NN(C(C)=O)[C@@]2(CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)C1 5023017 ROQGJGJJPFPFKZ-QGZVFWFLSA-N 412.229 2.167 0 40 HEAB CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H]2[C@H](C)C[C@@H]3OC(=O)[C@@H](C)[C@@H]3C[C@@]2(C)[C@H]1OC(C)=O 5438528 XUCKYCQJMPCOTH-PVVYIYALSA-N 410.463 2.025 0 40 HEAB CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)NC[C@@H]2CCCO2)cc1 9239006 IQVCONWCCGJZIR-YESZJQIVSA-N 403.508 2.040 0 40 HEAB COc1ccccc1NC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21 11613195 FTGWPSVNEIPYGE-UHFFFAOYSA-N 422.466 2.315 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)NC3CCCCC3)CC2=O)c(OC)c1 11833070 KPKUWXPYNMICLD-CABCVRRESA-N 418.490 2.437 0 40 HEAB COc1cc(NC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)cc(OC)c1OC 12005893 INJNIMIFBAYIFQ-UHFFFAOYSA-N 420.443 2.031 0 40 HEAB C[C@@H](OC(=O)C1CCN(C(N)=O)CC1)C(=O)Nc1ccc(N2CCCCC2)cc1 12553447 RVJBGUMGLZOBKI-OAHLLOKOSA-N 402.495 2.338 0 40 HEAB Cc1cc(NC(=O)[C@H](C)n2nc(C)c(S(=O)(=O)N(C)Cc3ccco3)c2C)no1 12809466 BCDADIGTRSPTSJ-AWEZNQCLSA-N 421.479 2.410 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)N3CCC(NC(=O)c4ccccc4)CC3)CC2=O)c1 12882365 IISKMFZBIVNZFB-SFHVURJKSA-N 421.497 2.469 0 40 HEAB C[C@@H]1CCN(C(=O)Cn2c(=O)c(F)cn([C@H]3CCCO3)c2=O)c2ccccc2S1 12909754 SZRHOMAGQWYFMA-FZKQIMNGSA-N 419.478 2.376 0 40 HEAB CCOCCn1c(=O)c2c(nc3n2CCN3c2cccc(Cl)c2C)n(C)c1=O 13541171 FDBXZWCBALDXCG-UHFFFAOYSA-N 403.870 2.047 0 40 HEAB S=C(NCCN1CCOCC1)Nc1ccc(-c2nnc3n2CCCCC3)cc1 19358041 PMHAAPQUTMPAKL-UHFFFAOYSA-N 400.552 2.290 0 40 HEAB COc1ccccc1CCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 20244395 KAAIXIFOKKLWIV-UHFFFAOYSA-N 423.510 2.196 0 40 HEAB O=C(Cn1ccccc1=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23133334 PCJRFLVQVFPAPV-UHFFFAOYSA-N 400.788 2.264 0 40 HEAB CC(=O)Nc1nc(COC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)cs1 23675436 FLLQHGVIPPDPFT-JEOXALJRSA-N 422.507 2.282 0 40 HEAB O=S(=O)(N[C@@H](CN1CCOCC1)c1ccccc1)c1ccc2c(c1)OCCCO2 23846127 GYQUNWQMTYZFPE-IBGZPJMESA-N 418.515 2.200 0 40 HEAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(CC(=O)N2CCC[C@@H](C)C2)CC1 24972490 SKKKYMAONHVPOV-UZLBHIALSA-N 407.942 2.430 0 40 HEAB C[C@@H]1CN(c2ccc(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)cn2)C[C@@H](C)O1 30038187 OHVHUWRCHSQXJB-ZIAGYGMSSA-N 404.492 2.319 0 40 HEAB Cc1cccc(C)c1NC(=O)Cn1cccc2c(=O)n(Cc3cccnc3)c(=O)nc1-2 32616221 KKBDLLYUPKDVOR-UHFFFAOYSA-N 415.453 2.209 0 40 HEAB CN(CCC(=O)N1CCN(c2ccccn2)CC1)CC(=O)Nc1ccccc1Cl 32776720 FLADRKJGHMABSV-UHFFFAOYSA-N 415.925 2.344 0 40 HEAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCCN(C)c1ccccc1 32986238 JIEYHBKNVOFMGG-OAQYLSRUSA-N 415.559 2.406 0 40 HEAB O=C1CN(CCc2cccs2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 35595104 WOHCGKFHOZKXDO-IAGOWNOFSA-N 410.948 2.458 0 40 HEAB O=C(NCc1ccc(-n2cccn2)nc1)Nc1cccc(Cn2cccnc2=O)c1 47733458 RDSUCLXCKNTRNB-UHFFFAOYSA-N 401.430 2.194 0 40 HEAB COc1ccc2cnn(CC(=O)N3CCO[C@@H](c4ccccc4)C3)c(=O)c2c1OC 61720732 VCCBKBGDZPASRU-GOSISDBHSA-N 409.442 2.014 0 40 HEAB Nc1c(C(=O)N2CCCC2)nsc1C(=O)N1CCN(c2ccccc2F)CC1 62006802 WLUWQTGASCIHMN-UHFFFAOYSA-N 403.483 2.063 0 40 HEAB O=C(Cn1nc(N2CCC(Cc3ccccc3)CC2)ccc1=O)NCc1ccccn1 71280418 KSXPALWWYJTZFT-UHFFFAOYSA-N 417.513 2.414 0 40 HEAB CCOC(=O)c1sc2ccccc2c1CN1CCN(C(=O)CNC(=O)OC)CC1 72306481 WXWFZLREHDCPES-UHFFFAOYSA-N 419.503 2.078 0 40 HEAB Cc1cc(Nc2cc([C@H]3CCCN(S(=O)(=O)N4CCCCC4)C3)nc(C)n2)[nH]n1 72359935 ZGUQYGXMTFJKEJ-INIZCTEOSA-N 419.555 2.470 0 40 HEAB O=C(NCCn1nc(C2CC2)n(-c2ccccc2)c1=O)c1cc(-c2ccco2)n[nH]1 77197956 ADQKYODOIQOVTC-UHFFFAOYSA-N 404.430 2.325 0 40 HEAB COC(=O)[C@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCC2)c1)c1ccccc1F 79094266 JKTQGYMYKHSJAE-QGZVFWFLSA-N 424.425 2.003 0 40 HEAB COCCNS(=O)(=O)c1cccc(C(=O)Nc2n[nH]c3c(Cl)cccc23)c1 89414724 PXCKQKWBXANVET-UHFFFAOYSA-N 408.867 2.393 0 40 HEAB O=S(=O)(NC[C@@H]1CCN(c2ccc(F)cc2)C1)c1ccccc1Cn1cncn1 95465344 QKYFHKPFBVWMME-INIZCTEOSA-N 415.494 2.270 0 40 HEAB CC1(C)CC(NC(=O)C[C@H]2N=C(O)N(CCc3ccccc3)C2=O)CC(C)(C)N1 95477157 HHGHNUNAJNULLK-QGZVFWFLSA-N 400.523 2.169 0 40 HEAB COC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1nn(CC(C)C)c(=O)c2ccccc12 95479803 KUARMOJERHWJLM-NRFANRHFSA-N 421.497 2.496 0 40 HEAB COc1ccc(CN2C(=O)[C@@H]3C[C@@H](CN3S(C)(=O)=O)Oc3ccccc32)cc1 96111706 GKRJBRRBSNZDHT-WMZOPIPTSA-N 402.472 2.023 0 40 HEAB biogenic,in-vitro COc1ccccc1NC(=O)[C@@H](C)OC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O 103126035 KKCDOBXJZLSPPF-KFWWJZLASA-N 402.447 2.131 0 40 HEAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2C)cc1 107691142 NYLUHABTXGBPPJ-UHFFFAOYSA-N 420.531 2.428 0 40 HEAB CS(=O)(=O)N1CCC[C@@H](C(=O)NCCNc2ccnc3cc(Cl)ccc23)C1 222559707 MGKOITFSOHZZLN-CYBMUJFWSA-N 410.927 2.088 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC 224330217 OEMFTHWQOLTNOI-UHFFFAOYSA-N 422.547 2.409 0 40 HEAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1 224801549 DWOUWZYYZWTEPT-DJJJIMSYSA-N 420.487 2.108 0 40 HEAB C[C@@H](Cc1ccc2c(c1)CCO2)NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 225603813 AXKUMBPMEFPWPB-AWEZNQCLSA-N 414.483 2.184 0 40 HEAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3ccc(CC(N)=O)cc3)ccc21 225866139 AYOYQESVQSBEKI-UHFFFAOYSA-N 414.487 2.304 0 40 HEAB COc1ccc(S(=O)(=O)NC(C)(C)C(=O)Nc2ccc(OC)c(OC)c2)cc1 225957923 SZBRRNGQVQLBPA-UHFFFAOYSA-N 408.476 2.408 0 40 HEAB Cc1nc(-c2ccc(S(=O)(=O)NC[C@@H](O)c3ccc4c(c3)OCCO4)cc2)co1 245039094 OEZSNXFUKWZXQG-GOSISDBHSA-N 416.455 2.433 0 40 HEAB Cc1ccc(N2C[C@H]3CCn4c(C(=O)NCc5ccc(F)cc5)nnc4[C@@H]3C2)nn1 306125129 CHVSOACWQXFDCC-NVXWUHKLSA-N 407.453 2.069 0 40 HEAB COC[C@H](C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 408593250 NBZXSRLNEPDOHB-KSSFIOAISA-N 410.923 2.381 0 40 HEAB NS(=O)(=O)c1ccc(CCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408611349 WSDBEFJFZIUBLT-QPJJXVBHSA-N 413.543 2.124 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cc(Cl)ccc1Cl 408657347 JOPVHPIEQNGMHS-DIRVTVSLSA-N 423.252 2.282 0 40 HEAB CCCN1C(=O)/C(=C/c2cc(I)c(O)c(OC)c2)NC1=S 409080911 OGCXTOISSRMUQQ-POHAHGRESA-N 418.256 2.473 0 40 HEAB Cc1cc(C)c(S(=O)(=O)NCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1 409112756 CSKILDFYDHHJQE-UHFFFAOYSA-N 419.522 2.378 0 40 HEAB COc1ccc(C[C@@H](CO)[C@H](CO)Cc2cc(OC)c3c(c2)OCO3)cc1OC 504256922 WTRAXKOXNKPSLF-IRXDYDNUSA-N 404.459 2.443 0 40 HEAB COC[C@@](O)(CNS(=O)(=O)c1ccccc1Br)c1ccccc1 575608700 WIALOKSIFZGHPY-INIZCTEOSA-N 400.294 2.262 0 40 HEAB O=C(c1ccsc1)N1CCC2(CC1)CCn1c2nn(Cc2ccccc2)c(=O)c1=O 585106519 IBGHDCLEMPMVNC-UHFFFAOYSA-N 422.510 2.093 0 40 HEAB COc1ccc(-c2ncnc(N3CCN([C@H]4CCN(C(C)C)C4=O)CC3)c2F)cc1 2298210821 WVQIGWQFXNOBIG-SFHVURJKSA-N 413.497 2.423 0 40 HEAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1 916404 GCXORJZUPCWUOX-UHFFFAOYSA-N 409.458 2.080 0 40 HEAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NC1CC1 3481993 VKIJKESHDUOKKW-UHFFFAOYSA-N 422.890 2.254 0 40 HEAB O=C1C[C@@H](n2nnn(-c3ccc(OC(F)(F)Cl)cc3)c2=S)[C@@H]2CO[C@H]1O2 4581275 KMALVPFANQZSFI-USWWRNFRSA-N 404.782 2.222 0 40 HEAB CCCn1c(N)c(C(=O)COC(=O)c2cc3c(s2)CC[C@H](CC)C3)c(=O)[nH]c1=O 4801237 MSHXCTYJQGJROC-NSHDSACASA-N 419.503 2.145 0 40 HEAB COC(=O)c1ccccc1N1C(=O)[C@H]2C(C3=Cc4ccccc4OC3)=NO[C@H]2C1=O 6755019 OXWAXOBWBQIRSJ-PKOBYXMFSA-N 404.378 2.193 0 40 HEAB CCOc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc3c(c(=O)[nH]2)CCC3)cc1 7422927 FXLAUBBGACIVKF-UHFFFAOYSA-N 409.446 2.169 0 40 HEAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(C3CCCCC3)C2)cc1 7940171 DZRRPERYXZRCPB-HNNXBMFYSA-N 402.447 2.136 0 40 HEAB Cn1c(=O)c2c(nc(Cl)n2Cc2csc(-c3ccc(F)cc3)n2)n(C)c1=O 7990178 YRGPCBAQWORBSI-UHFFFAOYSA-N 405.842 2.398 0 40 HEAB O=C1C[C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)CN1c1ccc2c(c1)OCO2 9037300 JKZMLDLBQJEHDB-LBPRGKRZSA-N 408.863 2.400 0 40 HEAB COc1cc(C2=NO[C@@H](C(=O)Nc3cccc4ncccc34)C2)ccc1OCC(N)=O 9435881 XKJSQPDYCGJSGE-HXUWFJFHSA-N 420.425 2.239 0 40 HEAB CCOC(=O)[C@H]1[C@@H](c2cccc(Br)c2)NC(=O)N[C@@]1(O)C(F)(F)F 11859032 SBSIPQLIMBEUSG-BREBYQMCSA-N 411.174 2.233 0 40 HEAB COC[C@H](O)CNC(=O)COc1ccc2cc(-c3ccc(F)cc3)c(=O)oc2c1 12321743 JWPDYQOWNPYSNK-MRXNPFEDSA-N 401.390 2.101 0 40 HEAB O=C(OCc1ccccc1)C1=NN[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12 12376513 IBCWCPCOCVOGKE-CABCVRRESA-N 417.343 2.266 0 40 HEAB COc1ccc(C[C@H](C)NS(=O)(=O)c2ccc3oc(=O)n(C)c3c2)cc1OC 12401821 XIAUGXJXNGAILM-LBPRGKRZSA-N 406.460 2.058 0 40 HEAB CCOc1cc2c(cc1N[C@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1)O[C@H](C)C2 12562228 VYKSEJDDBIQGSV-CHWSQXEVSA-N 419.503 2.495 0 40 HEAB O=C(O)CCCCCCNC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12998810 FZMGGBPTKVCURY-UHFFFAOYSA-N 414.499 2.378 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2nc(Cl)nc3[nH]cnc23)CC1 13570351 FRAZFPIJGKKHOU-UHFFFAOYSA-N 414.853 2.268 0 40 HEAB CCOc1ccc(CC(=O)NCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1 13732793 WCTGBWUKODRYEW-UHFFFAOYSA-N 403.442 2.366 0 40 HEAB Cc1cc(C)cc(OCCN(C)[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 15103116 GTVYBPPHFDFKEF-MRXNPFEDSA-N 405.520 2.289 0 40 HEAB COc1ccccc1CN(C)C(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 15381714 JSZCBNJHENAJFN-UHFFFAOYSA-N 418.515 2.297 0 40 HEAB Cc1nccn1Cc1cccc(C(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)c1 19288203 YLSKUDUGTMRJDD-UHFFFAOYSA-N 416.481 2.294 0 40 HEAB COc1cc(CN2C[C@@H]3CCCN3C[C@@H]2Cc2ccccc2)ccc1OCC(N)=O 19550195 SSBCTUJDIVAGGW-SFTDATJTSA-N 409.530 2.451 0 40 HEAB CNc1cc(C(=O)N2Cc3cn(C)nc3[C@@H](C(=O)NCc3ccccc3F)C2)ccn1 19701495 JPWXQAFSKMKUQK-KRWDZBQOSA-N 422.464 2.052 0 40 HEAB CNc1nc([C@H]2CCCN2S(=O)(=O)c2ccc(OC)cc2)nc2c1CCN(C)C2 19707872 JYAZJNCAWLBQEI-GOSISDBHSA-N 417.535 2.041 0 40 HEAB Cn1c(O)nc(C(=O)NC[C@@H](c2ccc(Cl)cc2)N2CCCCCC2)cc1=O 19714476 CXCVZKRLQPRJEC-KRWDZBQOSA-N 404.898 2.486 0 40 HEAB CNC(=S)N(CCCN1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 19824154 FJJURZHFWHSWDQ-UHFFFAOYSA-N 402.564 2.174 0 40 HEAB COC[C@H](C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20007398 AHMNVLPPJIYQQI-WMZOPIPTSA-N 420.531 2.044 0 40 HEAB COc1cccc(NC(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c2ccc(C)cc2)c1 21140345 JJQYIGJQJAABMQ-OAHLLOKOSA-N 420.487 2.242 0 40 HEAB C[C@H](NC(=O)CN1CCN(CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1)c1ccc(F)cc1 23372769 HUCDLMHOLDIVAT-QRVBRYPASA-N 418.557 2.125 0 40 HEAB Cc1ccc([C@H](CN2CCOCC2)N2Cc3nc4ccccc4c(=O)n3CC2=O)cc1 25686221 YUSLSDSNWQMFPU-NRFANRHFSA-N 418.497 2.121 0 40 HEAB CCCn1c(=O)n(CC(=O)Nc2cccc(Cl)c2)c2cc(S(N)(=O)=O)ccc21 32776996 SOVNXLJUQVTNQA-UHFFFAOYSA-N 422.894 2.153 0 40 HEAB COC(=O)CNC(=O)c1ccc(NC(=O)NCCOc2ccc(Cl)cc2)cc1 43849091 PCOSXHWVPMOOOR-UHFFFAOYSA-N 405.838 2.443 0 40 HEAB C[C@@]1(c2ccc(-n3cnnn3)cc2)NC(=O)N(Cc2cc(-c3cccs3)on2)C1=O 58330731 AIBHYMMPXUVCSX-IBGZPJMESA-N 421.442 2.346 0 40 HEAB O=C(Cn1nc(-c2ccco2)ccc1=O)N1CCN(C/C=C/c2ccccc2)CC1 61719274 LQNLGKARCBLFRU-XBXARRHUSA-N 404.470 2.361 0 40 HEAB Cc1cc(Nc2cnccn2)cc([C@H]2CCCN2C(=O)COCCN2CCCC2=O)n1 72372643 PSZBOFLHLFAASZ-LJQANCHMSA-N 424.505 2.226 0 40 HEAB Cc1nc(Cn2ncc3ccccc3c2=O)cc(N[C@H](C)C(=O)N2CCCCC2)n1 72399277 LKYKOSVZDDUDGV-OAHLLOKOSA-N 406.490 2.356 0 40 HEAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1nnc(C2CCCCC2)s1 72403372 OIVQACGVFDYMGC-UHFFFAOYSA-N 406.489 2.369 0 40 HEAB COc1ccc(CN2CCC(NC(=O)COc3coc(C)cc3=O)CC2)cc1OC 72403702 ZVQOPMPBHRQPLY-UHFFFAOYSA-N 416.474 2.125 0 40 HEAB Cc1cn([C@H]2C[C@H](OCc3ccccc3)[C@H](CO)O2)c(=O)n(Cc2ccccc2)c1=O 85408811 RKOYLANGNVFKEY-FDFHNCONSA-N 422.481 2.232 0 40 HEAB COC(=O)CCN1CC[C@@H](NC(=O)CCc2cccc(OC3CCCC3)c2)C1=O 95452218 YPTWZQTYGHFFTE-LJQANCHMSA-N 402.491 2.221 0 40 HEAB O=C(c1ccc(Cl)cc1-n1cnnn1)N1CCC(c2nnc3ccccn23)CC1 95476915 VHNAOVBJEJORCI-UHFFFAOYSA-N 408.853 2.378 0 40 HEAB CSc1cccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]32)c1 100028389 AEHFUSUKUVVNSP-DLBZAZTESA-N 413.434 2.480 0 40 HEAB CC1=NN(C(=O)CC23C[C@@H]4C[C@@H](C2)CC(n2ncnn2)(C4)C3)[C@](O)(C(F)(F)F)C1 102571333 FBBZKNYMJIIHCX-RJEYYECPSA-N 412.416 2.218 0 40 HEAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OC(C)=O 106770253 HBFHXJFJORXPCE-YBEGLDIGSA-N 404.444 2.279 0 40 HEAB COC[C@@](C)(CC(=O)O)NC(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@H]2C)cc1 108377840 YRJMWZRQTVQXIV-ZMPRRUGASA-N 420.506 2.465 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)N[C@@H](C)COc2ccccc2C)Oc2ccccc21 218793446 JTBKYGOQVFSIGF-JXFKEZNVSA-N 418.515 2.496 0 40 HEAB CNS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cc(C(=O)O)ccc2Cl)c1 226860647 HMPTXBKSGIHUOY-UHFFFAOYSA-N 418.880 2.056 0 40 HEAB CS(=O)(=O)N1CCC(Cc2cncc(N3CC4(CCCCC4)OC3=O)n2)CC1 257285548 PHRNWQZSCIXVKT-UHFFFAOYSA-N 408.524 2.350 0 40 HEAB CCOC(=O)c1ccc(NC(=O)C(=O)NCC(=O)Nc2cccc(Cl)c2)cc1 408554790 ULSYTJZOKTXMAD-UHFFFAOYSA-N 403.822 2.210 0 40 HEAB CN(C)Cc1cccc(CNC(=O)C(=O)N2CC[C@H](n3ncc4ccccc43)C2)c1 582681295 VXBQHZASGVYVCH-FQEVSTJZSA-N 405.502 2.188 0 40 HEAB Cn1nccc1/C=C/C(=O)N1CCC(Cc2cnc(Nc3ccccn3)cn2)CC1 585292670 QLBIPEGCRWAISL-AATRIKPKSA-N 403.490 2.843 0 40 HEAB CS(=O)(=O)N1CCC[C@@H](c2nnc3sc(Cc4c[nH]c5ccccc45)nn23)C1 1505838415 AFGUTWWPBYDGLK-GFCCVEGCSA-N 416.532 2.397 0 40 HEAB Cn1cc(-c2cnc(OC3CCN(S(=O)(=O)CCC(F)(F)F)CC3)nc2)cn1 1889205666 RVJVASWXHQRUNC-UHFFFAOYSA-N 419.429 2.003 0 40 HEAB COc1cc(/C=c2/sc3nc(-c4cccs4)nn3c2=O)cc(OC)c1OC 2695894 FKIKSGNNCCTFHC-NTEUORMPSA-N 401.469 2.453 0 40 HEAB COC(=O)c1ccc(COC(=O)c2ccc(OC)c(S(=O)(=O)NC3CC3)c2)cc1 6536818 HGOMCYDVFYIUIY-UHFFFAOYSA-N 419.455 2.280 0 40 HEAB NC(=O)CSc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 6789889 NSZHBSXYWRTSSA-UHFFFAOYSA-N 419.528 2.301 0 40 HEAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C[C@@H]1OC(=O)c2ccccc21 7942755 AAZPASACJJKTRY-SFHVURJKSA-N 407.426 2.200 0 40 HEAB Cc1noc(C)c1S(=O)(=O)NCCC(=O)Nc1ccc(OC(F)(F)F)cc1 8074298 GODXMIWYKXTLFP-UHFFFAOYSA-N 407.370 2.497 0 40 HEAB CCCn1c(N)c(C(=O)CN2CCCCC[C@H]2c2ccc(OC)cc2)c(=O)[nH]c1=O 8184736 MTSXCKDRNTZOGE-KRWDZBQOSA-N 414.506 2.337 0 40 HEAB CCOC(=O)N1CCN(C(=O)COC(=O)CSc2ccc(Cl)cc2)CC1 8326570 MQURJGQAALVULH-UHFFFAOYSA-N 400.884 2.276 0 40 HEAB CCc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)o2)s1 9518565 IAKFYAQTBITTQO-UHFFFAOYSA-N 404.477 2.144 0 40 HEAB Cc1ccc(-n2nnnc2CNC(=O)c2ccccc2S(=O)(=O)C(F)F)cc1C 9570338 LHHKLEHRGFZSEW-UHFFFAOYSA-N 421.429 2.205 0 40 HEAB O=C(CSc1ccc2nnc(-c3ccncc3)n2n1)NCc1ccc2c(c1)OCO2 9599853 LSVJJQXNUVEVQX-UHFFFAOYSA-N 420.454 2.324 0 40 HEAB CC[C@@H](C)N(C(=O)CSc1nnc(NC(C)C)s1)[C@H]1CCS(=O)(=O)C1 9921925 GWAWXHFYNABYKJ-NEPJUHHUSA-N 406.599 2.265 0 40 HEAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CCCOc2ccc(F)cc2)C1=O 9949256 AATVJHCYHRMPHZ-FQEVSTJZSA-N 410.409 2.038 0 40 HEAB NS(=O)(=O)Cc1ccc(CNC(=O)c2nn(-c3ccccc3)c3c2CCC3)cc1 12850023 OZYZPRSPNGSVMR-UHFFFAOYSA-N 410.499 2.080 0 40 HEAB CC[C@H](Sc1nnc(-c2cccs2)n1CC(N)=O)C(=O)Nc1cc(C)on1 12878926 YLGTXIUIVMGXOV-JTQLQIEISA-N 406.493 2.298 0 40 HEAB CN(CC(=O)N1C[C@H](C(N)=O)Oc2ccccc21)Cc1ccc(C(F)(F)F)cc1 12998669 NLOMDHQCNWVZSZ-QGZVFWFLSA-N 407.392 2.417 0 40 HEAB CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1cc(OC)c(OC)cc1OC 13567450 CVLJXZXWRLFOHI-NSHDSACASA-N 405.476 2.392 0 40 HEAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)c1 13649484 BMSNTAIUVRRJIJ-UHFFFAOYSA-N 406.460 2.277 0 40 HEAB COc1ccc(C(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)cc1Br 14085122 YCYJJXRQCPUDEE-UHFFFAOYSA-N 412.328 2.130 0 40 HEAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CNC(=O)c1cccc(F)c1 14248211 CZMFAXGOUUAMKQ-UHFFFAOYSA-N 422.254 2.381 0 40 HEAB COc1ccc(-n2nnc3c(N4CCN(C(=O)CC5CCCC5)CC4)ncnc32)cc1 16838918 KTEMEBSEAVCWDQ-UHFFFAOYSA-N 421.505 2.448 0 40 HEAB COc1cccc(N2C[C@H](C(=O)N3CCC[C@@H](c4n[nH]c5nccnc45)C3)CC2=O)c1 19565757 LBDDPGYNXZCUMO-HUUCEWRRSA-N 420.473 2.121 0 40 HEAB CN1C[C@@H](C(=O)N2CCO[C@H](c3nc(-c4cccc(C(F)(F)F)c4)no3)C2)CC1=O 19587331 UYZRHNQWAFLQRV-JSGCOSHPSA-N 424.379 2.134 0 40 HEAB COCCN1CCN(C(=O)c2cc(-c3ccncc3)c(N3CCOCC3)s2)CC1 19593413 BEVHOOVTFRRIPY-UHFFFAOYSA-N 416.547 2.051 0 40 HEAB CNc1nc([C@@H]2CCCN(C(C)=O)C2)nc2c1CCN(C(=O)COc1ccccc1)C2 19708684 IVTOJEKDVULXFB-QGZVFWFLSA-N 423.517 2.208 0 40 HEAB CN(Cc1nc([C@@H]2CCCNC2)cc(N(C)C)n1)C(=O)COc1ccc(F)cc1 19710027 MGDAEPJOOVWUQG-OAHLLOKOSA-N 401.486 2.186 0 40 HEAB Cc1nc([C@H]2CCCN2S(=O)(=O)N(C)C)nc2c1CCC(=O)N2CCC(C)C 19740426 WKKONKQXSYOXEZ-MRXNPFEDSA-N 409.556 2.054 0 40 HEAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCCCN3CCCC3)CC2)c1 20040369 HSONBMWZDIPIEC-UHFFFAOYSA-N 407.580 2.139 0 40 HEAB COc1cccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(C)CC2)c1OC 20142359 UJZIGAHGTKPQHZ-OAQYLSRUSA-N 422.533 2.270 0 40 HEAB COc1ccccc1N1C[C@@H](C(=O)NCCNC(=O)c2cccc3[nH]ccc23)CC1=O 20745863 OIZPKTANPRSVDH-HNNXBMFYSA-N 420.469 2.076 0 40 HEAB COCCNC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1)S(C)(=O)=O 22253269 UODKXYDIHNKFJD-UHFFFAOYSA-N 422.503 2.046 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCN3CCOCC3)c2)cc1 22874287 WRLWLVGMLHQSNN-UHFFFAOYSA-N 417.531 2.248 0 40 HEAB CSc1cccc(NC(=O)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 23105381 KBZWLFNGERUUPZ-UHFFFAOYSA-N 413.499 2.420 0 40 HEAB CCCCCN1CC(=O)N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21 31773817 FKHBYVYUIOFCGN-JKSUJKDBSA-N 415.353 2.454 0 40 HEAB O=C(CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)NC(=O)c1ccccc1 32789014 LZWINJDXKRYBPW-UHFFFAOYSA-N 419.528 2.305 0 40 HEAB CCOc1cc(CN(C)S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)ccc1OC(F)F 32825786 HOMLRAFHVJRMMI-BETUJISGSA-N 408.467 2.473 0 40 HEAB COc1ccccc1N1CCN(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)CC1 35268038 KUAIXFHAPLPFPM-UHFFFAOYSA-N 414.531 2.105 0 40 HEAB COc1cc(C)c(S(=O)(=O)N2CC(=O)N3CCc4ccccc4[C@H]3C2)cc1C 36108743 OXPSKMOJMVMDTG-GOSISDBHSA-N 400.500 2.442 0 40 HEAB O=C(Nc1ccc(-n2cnnn2)cc1)C1CCN(Cc2nc3ccccc3[nH]2)CC1 38489454 CUEUJAYXHGGJDI-UHFFFAOYSA-N 402.462 2.389 0 40 HEAB O=C1CN(c2ccc(NC(=O)NCc3cccnc3OC3CCCC3)cn2)CCN1 48250854 CLJAUZGTYNJPMQ-UHFFFAOYSA-N 410.478 2.056 0 40 HEAB CN(Cc1ncc(C(=O)O)c(N2CCCC2)n1)S(=O)(=O)c1ccc(Cl)cc1 49469121 HJFDDBOSRKJDIX-UHFFFAOYSA-N 410.883 2.249 0 40 HEAB CCCc1cc(C(=O)N2CCC[C@@H]([C@H]3Nc4ccccc4S(=O)(=O)N3)C2)no1 72342576 OBFBHGRSNJUVSC-ACJLOTCBSA-N 404.492 2.209 0 40 HEAB C[C@@H](C(=O)OC(C)(C)C)N1CCC[C@@H]1COC(=O)C1CCN(C(=O)N(C)C)CC1 79046550 SNDKSZWBFBQEFB-DOTOQJQBSA-N 411.543 2.118 0 40 HEAB CCOC(=O)[C@]12CCCN(C(=O)c3ccnnc3)C[C@H]1CN(Cc1cccc(C)n1)C2 96056092 KINXLSJZTWTZFA-XXBNENTESA-N 423.517 2.098 0 40 HEAB COCc1cc(=O)c(O)c([C@H](CC(=O)OC)c2cc3ccc(OC)cc3[nH]c2=O)o1 96113868 WTIHYUQCSXBXHB-CQSZACIVSA-N 415.398 2.037 0 40 HEAB biogenic Cc1occc1C(=O)N1Cc2ccccc2C2(CCN(S(=O)(=O)N(C)C)CC2)C1 96242507 DHKTZRJIVFVDBA-UHFFFAOYSA-N 417.531 2.384 0 40 HEAB O=C(O)COc1ccc(/C=c2/s/c(=C\C(=O)c3ccc(Cl)cc3)[nH]c2=O)cc1 105632024 WSJPRFCYYJJOJT-XXGRXQMWSA-N 415.854 2.045 0 40 HEAB NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1S(=O)(=O)c1cc(Br)cnc1Cl 106866893 OVALNEZNMVFVJL-LSJOCFKGSA-N 422.732 2.305 0 40 HEAB COC(=O)C1CCN(C(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)CC1 222636370 WCNRSXQROMHGDR-UHFFFAOYSA-N 410.536 2.261 0 40 HEAB C[C@@H](NC(=O)[C@@H](C)N(c1ccccc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223842185 ZUQREMVNTOEHRN-HUUCEWRRSA-N 424.544 2.122 0 40 HEAB Cc1cc(C)cc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccc(C)cc3O2)c1 224093015 QBVGZLAHFGBMGW-FQEVSTJZSA-N 418.515 2.334 0 40 HEAB COC(=O)[C@@H]1CN(C(=O)c2ccc(Cl)c(NS(C)(=O)=O)c2)c2ccccc2O1 225970295 FEWUCPFDWPQUEC-INIZCTEOSA-N 424.862 2.292 0 40 HEAB COC[C@]1(C(N)=S)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccccc1 242538757 JEYWFLURVMEEEK-LMMKCTJWSA-N 405.497 2.274 0 40 HEAB CN(CC(=O)N1CCO[C@H](c2n[nH]cc2-c2ccnc(N)c2)C1)Cc1ccc(F)cc1 257227687 FQLPVGSGQZGNKP-IBGZPJMESA-N 424.480 2.225 0 40 HEAB Cc1c(S(=O)(=O)N2C[C@]3(F)CNC(=O)[C@]3(F)C2)sc2ccc(Cl)cc12 306136473 PULPYRCVFCYRTR-HUUCEWRRSA-N 406.863 2.414 0 40 HEAB C[C@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408659641 MLCCJZAKRVTDBU-BTDZUBADSA-N 402.834 2.017 0 40 HEAB CC(=O)c1cccc(N(CC(=O)NCCSCc2ccco2)S(C)(=O)=O)c1 409412155 SGEHCLYOWQCWQB-UHFFFAOYSA-N 410.517 2.298 0 40 HEAB COc1cc2ncn([C@@H]3[C@@H](O)[C@H](NCC4CCCCC4)[C@H]4CO[C@@H]3O4)c2cc1OC 1534640230 WSHZHMPQOXVGMI-CSEOROSGSA-N 417.506 2.249 0 40 HEAB O=C(c1ccncc1)N1CCC2(CC1)CC(=O)N(Cc1ccncc1)c1ccnn12 1772596428 HDJSVAOAEPMCRX-UHFFFAOYSA-N 402.458 2.242 0 40 HEAB O=C(Cc1ccccc1)N1CCCN(c2ccc3nnc(-c4cccnc4)n3n2)CC1 1775973228 KQXARIYSJQSROX-UHFFFAOYSA-N 413.485 2.468 0 40 HEAB Fc1cc(C(F)(F)F)cnc1N1CCN(c2cc(N3CCOCC3)ncn2)CC1 1889116254 AYFNPCIAGPEPMD-UHFFFAOYSA-N 412.391 2.193 0 40 HEAB Cc1cc(N2CCOCC2)nc(N2CCN(c3nc4ccccc4nc3C)CC2)n1 1889205630 QXPNJINGLHBPIK-UHFFFAOYSA-N 405.506 2.200 0 40 HEAB O=C(O)c1cccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2cccnc2)C3=O)c1 828813 WNDWWLIDEQAOFB-UHFFFAOYSA-N 408.391 2.413 0 40 HEAB O=C(O)CCN1C(=O)[C@@H]2Sc3[nH]c(=O)sc3[C@@H](c3ccc(Cl)cc3)[C@@H]2C1=O 2713853 FWFUBMTZVJRQNE-GMXVVIOVSA-N 424.887 2.156 0 40 HEAB CCCCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 3319146 BWBDYRRYPYVMET-UHFFFAOYSA-N 402.900 2.198 0 40 HEAB CCOCCn1c(=O)c2c(nc3n(-c4cc(C)cc(C)c4)c(C)c(C)n23)n(C)c1=O 4250775 WRFNXAPGEAUAEO-UHFFFAOYSA-N 409.490 2.409 0 40 HEAB CCOC(=O)C1=NN(c2ccccc2C)[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 4996064 OUDGQSGPULAIOQ-PKOBYXMFSA-N 407.426 2.301 0 40 HEAB CCOC(=O)CNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n1Cc1ccccc1 5272322 TVVBZFRPELAOHP-UHFFFAOYSA-N 418.453 2.299 0 40 HEAB CC(C)(CNC[C@H](O)COc1ccccc1)CNC[C@H](O)COc1ccccc1 6052993 ZZOWGFFBXUUUNE-PMACEKPBSA-N 402.535 2.072 0 40 HEAB Cc1cccc(N2CCN(S(=O)(=O)c3c(C)nc4sccn4c3=O)CC2)c1C 6786340 MISNKXDNKBURNT-UHFFFAOYSA-N 418.544 2.192 0 40 HEAB O=C1CN(S(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)c2ccccc2N1 7378425 UQDXJWQFATWDDD-UHFFFAOYSA-N 413.377 2.126 0 40 HEAB C[C@@H]1CCCN(c2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2C)C1 7425812 PNFSUYXJCLYAHX-CYBMUJFWSA-N 401.898 2.372 0 40 HEAB O=C([C@@H]1CN(C(=O)C2=Cc3ccccc3OC2)c2ccccc2O1)N1CCOCC1 8156041 DULXAPZUKXMUBR-NRFANRHFSA-N 406.438 2.115 0 40 HEAB Cc1ccc(C(=O)Nc2nc3c(s2)CCC3)cc1S(=O)(=O)N1CCOCC1 8848097 XAYRQPDYZYRYGU-UHFFFAOYSA-N 407.517 2.213 0 40 HEAB CCOc1cccc2cc(C(=O)NCCn3nc(-c4ccco4)ccc3=O)c(=O)oc12 8954661 LXMLUYNHGQBEAC-UHFFFAOYSA-N 421.409 2.438 0 40 HEAB COc1ccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1I 9323271 KWKWWGFUYCNYHT-BJMVGYQFSA-N 419.196 2.421 0 40 HEAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3C)CC2=O)cc1 9525958 FZGQSSHTOBIBIT-INIZCTEOSA-N 410.426 2.316 0 40 HEAB CCn1c(S[C@@H](C)C(=O)Nc2cc(C)no2)nc2cc(S(N)(=O)=O)ccc21 10643813 PTOQJRBSBIXIMP-JTQLQIEISA-N 409.493 2.119 0 40 HEAB NC(=O)CN1CCC(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1 10922906 YZHRCFDKHBXDAT-UHFFFAOYSA-N 403.486 2.219 0 40 HEAB O=C(CSc1ncnc2c1nnn2-c1ccccc1)NCc1ccc2c(c1)OCO2 11024813 XFBLBEALVHDTBW-UHFFFAOYSA-N 420.454 2.348 0 40 HEAB O=C(c1ccco1)N1CCN(C(=O)c2cc(=O)c(OCc3ccccc3)co2)CC1 11856504 VREDPVLPIQOKQM-UHFFFAOYSA-N 408.410 2.410 0 40 HEAB COc1ccc(C)cc1NS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1C 11858287 DNDFGBKNMIRCDG-UHFFFAOYSA-N 424.500 2.179 0 40 HEAB CC[C@H](Nc1ccc(NC(=O)CN2CCOCC2)cc1)C(=O)Nc1cc(C)on1 12545028 OSTIEAUWXMLKMH-KRWDZBQOSA-N 401.467 2.083 0 40 HEAB C[C@H]1CCCC[C@@H]1NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C 12601458 IWMANNUUBIPOEE-HOCLYGCPSA-N 406.552 2.451 0 40 HEAB O=C(NC[C@H]1CN(Cc2ccccc2)CCO1)c1ccc(S(=O)(=O)C(F)F)cc1 12779676 NPUMYGHKUDNCLK-KRWDZBQOSA-N 424.469 2.314 0 40 HEAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CCOc2ccc(Cl)cc2)C1=O 12812603 LECZZNXTKHEYEK-IBGZPJMESA-N 412.837 2.162 0 40 HEAB O=C(NCCCc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12882011 JRVRZBQPMIPDEL-UHFFFAOYSA-N 405.495 2.474 0 40 HEAB COc1ccc(C(=O)Nc2ccc(CC(=O)N3CCOCC3)cc2)c(OC)c1OC 13714535 AZGJYZSXTLOSCG-UHFFFAOYSA-N 414.458 2.366 0 40 HEAB Cc1nc(C[C@@H](NC(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc(=O)[nH]1 19285371 YBMDPEFOASHJBP-GOSISDBHSA-N 406.421 2.062 0 40 HEAB Cn1cc2c(n1)[C@H](C(=O)N1CCOCC1)CN(Cc1ccc(-c3ccccn3)cc1)C2 19701482 ZRXPGWRCAMXUFV-OAQYLSRUSA-N 417.513 2.440 0 40 HEAB Cc1ccc2c(c1)cc(C(=O)N1CCO[C@H](C(=O)N(C)CCc3ccccn3)C1)n2C 19747358 ZICNFADWILPYOP-QFIPXVFZSA-N 420.513 2.424 0 40 HEAB COc1ccccc1CN1C(=O)[C@@H]2[C@@H](C(C)C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 20610787 GWRJPJGBVZPRFD-KTIHBUSBSA-N 419.481 2.272 0 40 HEAB biogenic COc1cccc(-c2noc(CN3CCN(CC(=O)N4CCCCCC4)CC3)n2)c1 22801474 QJNJKHIVYAHTSW-UHFFFAOYSA-N 413.522 2.265 0 40 HEAB CN1CCN(CCCNC(=O)CSCc2ccc(Br)cc2)CC1 22829389 IGAHCFFTRCIJPJ-UHFFFAOYSA-N 400.386 2.436 0 40 HEAB COc1ccc(C(=O)N2CCN(Cn3nc(-c4cccnc4)n(C)c3=S)CC2)cc1 25475413 NOAJBMFRNBWRTO-UHFFFAOYSA-N 424.530 2.437 0 40 HEAB C[C@@H]1CCCN(Cc2csc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)n2)C1 28682401 IKZQPMBFUYYPLM-CYBMUJFWSA-N 405.524 2.178 0 40 HEAB COc1cc(OC)cc([C@@H](NC(=O)c2n[nH]c(=O)c3ccccc23)c2nccn2C)c1 29130512 MDFRKXMIWLRQEQ-GOSISDBHSA-N 419.441 2.193 0 40 HEAB COc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)c(OC)c1 33271414 PAKAWOGTOIUWLB-HNNXBMFYSA-N 419.445 2.418 0 40 HEAB O=CN1CCN([C@H](C(=O)O)c2cn(Cc3ccccc3)c3cc(C(=O)O)ccc23)CC1 36365095 UZLSUEPIASZWJX-NRFANRHFSA-N 421.453 2.288 0 40 HEAB COc1cc(F)c(S(=O)(=O)Nc2cc(-n3nnnc3C)ccc2F)cc1OC 60381061 ORVVNCCQMKCWGF-UHFFFAOYSA-N 411.390 2.067 0 40 HEAB CCCN1CCc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)nc(O)c2C1 67291837 RXWMQTTYOGGALK-UHFFFAOYSA-N 402.476 2.410 0 40 HEAB CC(=O)N1CCC(N[C@H]2C[C@@H](Cc3cc(CN4CCOCC4)on3)C2(C)C)CC1 67890331 SPCJCXKICLLJJO-UTKZUKDTSA-N 404.555 2.065 0 40 HEAB biogenic,in-vitro Cc1nc(C[C@H]2CCCN(S(=O)(=O)N(C)C)C2)cc(Nc2ncc(C)s2)n1 72383467 CUEZPNSNXYKFBZ-CQSZACIVSA-N 410.569 2.354 0 40 HEAB O=C(NC[C@@]1(O)CCOc2ccccc21)C(=O)Nc1ccc(OC(F)(F)F)cc1 77100021 XEZUXMJVBSXJLK-SFHVURJKSA-N 410.348 2.310 0 40 HEAB Cc1cc(NC(=O)c2cccc(Nc3ncccn3)c2)n([C@H]2CCS(=O)(=O)C2)n1 95480948 ZMMJTVIEPPHKPI-INIZCTEOSA-N 412.475 2.337 0 40 HEAB Cc1ccc(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)OCC(=O)NC(C)(C)C)[C@@H]4C2=O)c(C)c1 100442900 PIWANBJSRUIAQJ-NRAANUMRSA-N 412.486 2.048 0 40 HEAB COCCn1/c(=N/C(=O)c2cccc(C)c2)sc2cc(S(N)(=O)=O)ccc21 100872879 MQPUWYIELNTHKW-ZZEZOPTASA-N 405.501 2.046 0 40 HEAB CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(OCC(=O)N(C)C)c(C)c1 223248768 VRMYFNHHJZNJRP-UHFFFAOYSA-N 420.487 2.440 0 40 HEAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCN1CCCCC1 223427929 SGDAJSHSOZQQEN-LJQANCHMSA-N 411.568 2.232 0 40 HEAB Cc1ccc(N([C@@H](C)C(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)cc1 260890332 CFIRZTQQLWULHN-RDJZCZTQSA-N 404.488 2.106 0 40 HEAB c1ccc(Nc2ncnc3c2nnn3C[C@H]2CN(Cc3cccnc3)CCO2)cc1 306128388 GZBNCPVHNSVQAQ-GOSISDBHSA-N 402.462 2.261 0 40 HEAB COCCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)C1 408701362 WSVSNJVTSHQUPM-KRWDZBQOSA-N 412.552 2.372 0 40 HEAB CN1C[C@H](C(=O)N2CCC(COc3ccc4nc(C(C)(C)C)cn4n3)CC2)CC1=O 1888863958 MBRGNDJAJAYHST-MRXNPFEDSA-N 413.522 2.123 0 40 HEAB O=C1C(Cl)=C(NCc2ccc3c(c2)OCO3)C(=O)N1Cc1ccc2c(c1)OCO2 940329 KKEBDUYIILGZCE-UHFFFAOYSA-N 414.801 2.253 0 40 HEAB COc1cccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2Cc2ccccc2)c1 969943 RIBBNMLRHQMSAW-UHFFFAOYSA-N 415.453 2.410 0 40 HEAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(O)[nH]c(=O)n(-c2ccc(F)cc2)c1=O 2130323 ZJAOOEFPTNWAPN-LJQANCHMSA-N 422.416 2.096 0 40 HEAB biogenic COC(=O)c1ccccc1NC(=O)COC(=O)Cc1cc(OC)c(OC)c(OC)c1 3308558 DNDUQMFNGGHWCF-UHFFFAOYSA-N 417.414 2.223 0 40 HEAB C[C@]1(C(=O)OCC(=O)N(c2ccccc2)[C@@H]2C=CS(=O)(=O)C2)CC1(Cl)Cl 3438332 MEHGSOGRIOHWAK-CZUORRHYSA-N 418.298 2.457 0 40 HEAB CCOc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(C)c4)c3n2)c1O 4175964 GLQIFUKRFSSYKX-UHFFFAOYSA-N 405.414 2.287 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@H]1c1ccccc1 4475007 QYPIZTSXXHCZMD-WPNIOXTASA-N 405.479 2.193 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)cc1C 5229303 IFPABEZEEPNRMU-ZVZYQTTQSA-N 410.536 2.208 0 40 HEAB O=C(NCc1ccccc1Cl)C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1 5315342 WZPDCBGTUVBQML-UHFFFAOYSA-N 407.879 2.135 0 40 HEAB Cc1cc(O)c(C(c2ccc3c(c2)OCO3)c2c(O)cc(C)n(C)c2=O)c(=O)n1C 7596998 OZVBZXRCBNLPFF-UHFFFAOYSA-N 410.426 2.021 0 40 HEAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@H]1CC(=O)N(C2CCCC2)C1 7777793 CNOJKXOMPMFDCU-HNNXBMFYSA-N 405.520 2.201 0 40 HEAB Cn1nc(-c2cccs2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)N1CCOCC1 8635423 QUQCYMIMHLOSGW-BBWFWOEESA-N 415.563 2.368 0 40 HEAB biogenic,in-vitro O=C(NCc1cccnc1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 8990356 LKONWXMFZMVENR-UHFFFAOYSA-N 402.454 2.309 0 40 HEAB O=C(COC(=O)CCC(=O)c1cccs1)NC(=O)Nc1ccc2c(c1)OCCO2 9582830 KHVOXJPZNFVPTK-UHFFFAOYSA-N 418.427 2.374 0 40 HEAB CC(C)(C)c1ccc(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(C)(=O)=O)cc1 10334090 MMFRWOLXQCXAEL-UHFFFAOYSA-N 403.504 2.488 0 40 HEAB NC(=O)[C@@H]1CCCN(C(=O)C2CCC3(CC2)CNC(=O)c2cc(Cl)ccc2O3)C1 12087241 XQCRXBRZIRQUIC-YZGUTLMUSA-N 419.909 2.115 0 40 HEAB CN(C)Cc1ccc(CNC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1 12796347 YBLOKMNUVLUXSN-UHFFFAOYSA-N 401.532 2.390 0 40 HEAB C[C@@H](OC(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)Nc1cccc(Cl)c1Cl 12847970 FHBGGEXIOYGNFG-BXKDBHETSA-N 409.291 2.288 0 40 HEAB CNC(=O)c1ccc(CN(C)C(=O)Cn2c(S)nnc2-c2cccs2)cc1 12942695 XYQVESRCOUDNCV-UHFFFAOYSA-N 401.517 2.314 0 40 HEAB COc1ccccc1-c1nnc(SCC(=O)Nc2sccc2C(N)=O)n1C 12978946 ZNZVGTCLQAJIFZ-UHFFFAOYSA-N 403.489 2.382 0 40 HEAB Cc1nn(-c2ccc(N3CCN(C(=O)COc4ccccc4)CC3)nn2)c(C)c1C 13009001 WWTGIGWBCOMTQI-UHFFFAOYSA-N 406.490 2.315 0 40 HEAB O=C(CS(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 13847901 QVJFTTBTQZQKGA-HNNXBMFYSA-N 402.472 2.008 0 40 HEAB COc1ccccc1CCNC(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1 15843112 IDJZZZXKZUBKFE-UHFFFAOYSA-N 416.499 2.370 0 40 HEAB biogenic COc1ccc2c(c1)C[C@@H](C1CCOCC1)N(C(=O)c1cc(OC)nc(OC)n1)C2 19562484 CLYXXRPFQBTTGY-IBGZPJMESA-N 413.474 2.496 0 40 HEAB COc1ccc(N([C@@H](C)C(=O)NCCSc2ccccn2)S(C)(=O)=O)cc1 20239238 BDSBJQYFAHGKHA-AWEZNQCLSA-N 409.533 2.153 0 40 HEAB COc1ccc(N2C[C@H](C(=O)NCCNC(=O)c3c[nH]c4ccccc34)CC2=O)cc1 20745204 UIYSRWHRWXWKRU-OAHLLOKOSA-N 420.469 2.076 0 40 HEAB CCOc1ccc(N2C[C@@H](C(=O)OCN3C(=O)c4ccccc4C3=O)CC2=O)cc1 21248986 ABAAQTJIYCTTNN-AWEZNQCLSA-N 408.410 2.235 0 40 HEAB CCOc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(C)cc2)N2CCN(C)CC2)cc1 22582853 OOJPWIUEDBXIRV-QFIPXVFZSA-N 424.545 2.437 0 40 HEAB COc1ccc(-c2nn3c(N4CCN(CCO)CC4)cc(C)nc3c2C)cc1OC 23118893 UVTCJTWQAYAVIA-UHFFFAOYSA-N 411.506 2.145 0 40 HEAB Cc1nn(CC(C)C)c(C)c1CC(=O)NCc1ccc(C(=O)N2CCOCC2)cc1 24840346 OEGHRYUDMDFKGA-UHFFFAOYSA-N 412.534 2.487 0 40 HEAB Cc1ccc2c(c1)C(=O)N(CCCC(=O)N1CCN(c3ccccc3O)CC1)C2=O 26527316 XQKWUZXHAIHOKO-UHFFFAOYSA-N 407.470 2.426 0 40 HEAB CC1=C[C@@H](CNC(=O)c2cnccn2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCOCC1 30880975 LGNUEWJTOZXQOB-FHWLQOOXSA-N 400.523 2.310 0 40 HEAB biogenic,in-vitro O=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2cn3cc(Cl)ccc3n2)CC1 32759447 LCKWCVNZIMNGPT-IBGZPJMESA-N 412.877 2.472 0 40 HEAB Cc1nc(CN2CCN(CC(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cs1 32761104 SIFUPSCCYGFKGO-UHFFFAOYSA-N 415.563 2.044 0 40 HEAB CN(C)C(=O)[C@H]1CCCN1c1nc(CN2CCOCC2)nc2sc3c(c12)CCC3 32853541 TUCSXALFEIFXCY-OAHLLOKOSA-N 415.563 2.069 0 40 HEAB Cc1csc2nc(CS(=O)(=O)CCC(=O)Nc3ccc(F)cc3)cc(=O)n12 32929868 UMZYQXLAJLLXEZ-UHFFFAOYSA-N 409.464 2.147 0 40 HEAB CCOC(=O)CNC(=O)CSc1nc2cccnc2n1-c1ccccc1OC 35314017 QZNFFCFVTRHTGM-UHFFFAOYSA-N 400.460 2.201 0 40 HEAB CN(C)[C@@H](CNC(=O)c1cnn(-c2ccc(O)nn2)c1C(F)(F)F)c1ccco1 40092198 BRMDJIYNFBYXAL-NSHDSACASA-N 410.356 2.012 0 40 HEAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cnns1 40151809 GBEFERJQGKLSQZ-UHFFFAOYSA-N 418.456 2.362 0 40 HEAB C[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(c2ncccn2)CC1 40159420 MBBDNYXEFGKARY-QGZVFWFLSA-N 403.486 2.026 0 40 HEAB CC[C@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1 42669309 CRCDIYPYYLOUFC-ZDUSSCGKSA-N 410.517 2.419 0 40 HEAB O=C(CNC(=O)c1ccc(Br)cc1)NCCN1CCc2ccccc2C1 46575593 IATWHGWXPGPQMM-UHFFFAOYSA-N 416.319 2.353 0 40 HEAB CNC(=O)CN1CCC(NC(=O)CCc2nc3ccccc3n2-c2ccccc2)CC1 47450293 HDJFLGPUKUZQCM-UHFFFAOYSA-N 419.529 2.285 0 40 HEAB COc1ccc(NC(=O)[C@H]2C[C@H]([C@H](C)O)N[C@]23C(=O)Nc2c(Cl)cccc23)cc1 57463938 CPLYWWPWWQYOHJ-WHYAXOSZSA-N 415.877 2.494 0 40 HEAB CC(=O)N(C)c1nc(CS(=O)(=O)CC(=O)N(C)C2CCC(C)CC2)cs1 58130874 PUEKXZCJHTYLCB-UHFFFAOYSA-N 401.554 2.078 0 40 HEAB O=C(C[C@@H]1C(=O)OC[C@@H]2CCCCN21)Nc1ccc(I)cc1 58160527 IGNIAFHNLCEPTI-UONOGXRCSA-N 414.243 2.400 0 40 HEAB COc1ccccc1N1C[C@@H](C(=O)Nc2ccc(N3CCN(C)CC3)cc2)CC1=O 58438425 OCRRIJBMDVLULK-KRWDZBQOSA-N 408.502 2.439 0 40 HEAB O=C1CN(Cc2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 63390143 PRHSNXBDVVEWJR-ROUUACIJSA-N 408.882 2.494 0 40 HEAB CCN1C(=O)c2ccccc2C(=O)[C@@]2(C)CN(C(=O)[C@@H](N)Cc3ccccc3)C[C@@H]12 72395498 WLDWUZRZHWYURE-ROKPMTFOSA-N 405.498 2.132 0 40 HEAB O=C(NCCNc1nnnn1-c1ccccc1)c1ccc(OC[C@@H]2CCCO2)cc1 78743546 BUEHFTOBCMALGS-IBGZPJMESA-N 408.462 2.062 0 40 HEAB CCOCCCNc1nnc(S(=O)(=O)[C@@H](C)c2nnc(CC(C)C)o2)s1 78806339 PDMOMKSCPQKJEO-NSHDSACASA-N 403.530 2.493 0 40 HEAB O=C(c1c(F)cccc1I)N1CCC(n2cncn2)CC1 84339153 SQCWNDJIKSZBNT-UHFFFAOYSA-N 400.195 2.499 0 40 HEAB COc1ccccc1-c1nc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)n[nH]1 96115687 KRGCMDCVCIJSPC-NOLJZWGESA-N 416.507 2.145 0 40 HEAB biogenic COCCN1[C@]2(CCN(C(=O)c3ccccc3OC)C2)c2ccccc2S1(=O)=O 96143069 ZFZVMJJFVQWTPW-NRFANRHFSA-N 416.499 2.087 0 40 HEAB CCc1ccc(S(=O)(=O)N2CCC3(CC[C@H](C(=O)NCC4CC4)O3)CC2)cc1 96260895 CJXRHZJSUGGACN-LJQANCHMSA-N 406.548 2.478 0 40 HEAB O=C1C[C@H](n2nnn(-c3ccc(OC(F)(F)Cl)cc3)c2=S)[C@@H]2CO[C@@H]1O2 101086475 KMALVPFANQZSFI-ZMLRMANQSA-N 404.782 2.222 0 40 HEAB CC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 102129035 OSHBPDIIEZTSJQ-KKXDTOCCSA-N 412.442 2.101 0 40 HEAB COc1ccc(N(CCCC(=O)NCCN(C)c2ccccc2)S(C)(=O)=O)cc1 222606447 CYLVHYNVKOCRHG-UHFFFAOYSA-N 419.547 2.494 0 40 HEAB Cc1ccc(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1 224235292 VFXOOPVKLUSDJH-MRXNPFEDSA-N 406.504 2.208 0 40 HEAB CCOC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)c(C)c1 224645327 NRVRVAMWEPDIQT-UHFFFAOYSA-N 407.444 2.491 0 40 HEAB COc1ccc(CN2CCC(O)(c3csc(CN4CCOCC4)n3)CC2)cc1 225467620 BZYMLNMUFZXDIY-UHFFFAOYSA-N 403.548 2.468 0 40 HEAB biogenic,in-vitro O=C(NCCCN1CCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225548080 HJPXTUCEQYDBRE-INIZCTEOSA-N 413.971 2.343 0 40 HEAB CCn1cnc2cc(NC(=O)C[C@@H]3CCCN(C(=O)c4ccc(=O)n(C)n4)C3)ccc21 257265288 LYAKHJHSZRIJGV-HNNXBMFYSA-N 422.489 2.031 0 40 HEAB CN1CC2(CCN(C(=O)c3ccco3)CC2)c2nc(N3CCCCC3)ncc2C1=O 306129108 HUUBORHTNYCEQD-UHFFFAOYSA-N 409.490 2.320 0 40 HEAB CN1CC2(CCN(C(=O)c3ccnn3C)CC2)c2nc(-c3ccccc3)ncc2C1=O 306139462 SXXQIPLYWBYVLL-UHFFFAOYSA-N 416.485 2.137 0 40 HEAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H](C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408654491 GURKULNPVRHIGU-VQOQZMAISA-N 416.861 2.326 0 40 HEAB CCC/C=c1\sc2n(c1=O)C(C)=C(C(=O)OCC)[C@H](c1ccc(O)c(OC)c1)N=2 408732449 RRCWTSHIRXNQTR-BHCQIWIZSA-N 416.499 2.373 0 40 HEAB COc1cc(CN2CC[C@@H](NC(=O)c3cccc4c3oc(=O)n4C)C2)cc(OC)c1 535289970 RSTUUDYQNVDEFU-OAHLLOKOSA-N 411.458 2.153 0 40 HEAB O=C1CN(C(=O)CN2CCCCCOc3ccccc3Oc3ncccc3C2)CCN1 643575552 KMKJZCOGABYJTP-UHFFFAOYSA-N 424.501 2.197 0 40 HEAB O=C(CCn1ccnc1)Nc1cccc(C(=O)N[C@@H]2CCN(C(=O)C3CCCC3)C2)c1 675586980 NSMCLYUZFMFAOK-HXUWFJFHSA-N 423.517 2.433 0 40 HEAB Cn1nc2c(c1NC(=O)C(=O)N1CCc3c(cnn3-c3ccccc3)C1)CCCC2 1615613704 XEEMJMICHFQMRG-UHFFFAOYSA-N 404.474 2.008 0 40 HEAB Cc1nc(S(=O)(=O)N2CC[C@@H]3CN(c4cc(C(F)(F)F)ccn4)C[C@H]32)cn1C 1889149556 RGNOMDCAFKEYAS-TZMCWYRMSA-N 415.441 2.042 0 40 HEAB O=C(NCc1cccnc1)[C@@]12C[C@@H]1CCN2S(=O)(=O)c1ccc2ncsc2c1 2056223862 IIHJENJZCWAEFR-IFXJQAMLSA-N 414.512 2.161 0 40 HEAB COc1cccc(NC(=O)CSc2nnnn2-c2cc(OC)ccc2OC)c1 932124 MGYOPMLRXNVBAO-UHFFFAOYSA-N 401.448 2.419 0 40 HEAB O=C(CNc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc2c(c1)OCCO2 3345195 RGFSBHSSKUJVDC-UHFFFAOYSA-N 417.487 2.293 0 40 HEAB CCc1nn(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(=N)s1 4405302 ICBUGPNFVKHKDZ-UHFFFAOYSA-N 415.441 2.481 0 40 HEAB COc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1S(N)(=O)=O 5261959 DRERTPMBCWSZTM-UHFFFAOYSA-N 410.395 2.162 0 40 HEAB COc1ccccc1CC(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 7015035 QCCOSGRALARJCL-UHFFFAOYSA-N 408.451 2.036 0 40 HEAB Cc1ccc(-n2c(S[C@H](C(=O)NC(N)=O)C(C)C)nnc2N2CCCC2)cc1 7256836 MJGACRGWUWRLDV-HNNXBMFYSA-N 402.524 2.488 0 40 HEAB COC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc3c(c2)OCO3)cc1 8184060 JRKATTPPKANAEF-CQSZACIVSA-N 420.487 2.001 0 40 HEAB Cc1cccc(Cn2cnc3c(cnn3CCNC(=O)Cc3cccs3)c2=O)c1 9016185 VEEWBAQIZNPDPI-UHFFFAOYSA-N 407.499 2.370 0 40 HEAB CCCCn1c(S)nc(O)c([C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1=O 9301993 QBOMMHAXNJNCBX-OAHLLOKOSA-N 419.503 2.352 0 40 HEAB biogenic Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)c1ccccc1 9426786 UCGSPSMGMWDCTB-UHFFFAOYSA-N 410.455 2.449 0 40 HEAB COc1ccc(NC(=O)CN2CCC3(CC2)N=C(c2ccccc2)C(=O)N3)cc1OC 9526715 PLEWERRERMOAPA-UHFFFAOYSA-N 422.485 2.054 0 40 HEAB C[C@H](C(=O)NCc1ccc(F)cc1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2 12086563 OPBJAMRMROOGDD-CMJOXMDJSA-N 424.476 2.395 0 40 HEAB C[C@H](OC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)N1c2ccccc2C[C@H]1C 12855301 GHMSOEBDYNJHEW-CABCVRRESA-N 405.454 2.386 0 40 HEAB Cc1ccc(C(=O)N(C)CCOc2ccccc2)cc1S(=O)(=O)N1CCOCC1 15378943 LSVQQIWJFRBPQH-UHFFFAOYSA-N 418.515 2.167 0 40 HEAB CCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccccc2O1 18940794 QPXZNMJMHDBOMO-IBGZPJMESA-N 417.487 2.128 0 40 HEAB COc1ccc(CNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 19934532 NLOOVBMICYPWPT-KRWDZBQOSA-N 410.879 2.192 0 40 HEAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3c(F)cccc3F)CC2)C1 22932782 MLCTWJWUWOUFND-HZPDHXFCSA-N 408.493 2.025 0 40 HEAB COc1ccc(S(=O)(=O)Cc2nc(-c3ccc4c(c3)OCO4)no2)cc1OC 23126414 HQLRVAJMNNMWFP-UHFFFAOYSA-N 404.400 2.456 0 40 HEAB COC(=O)C(C)(C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 23152283 ZFIXCXXCEVNWCM-UHFFFAOYSA-N 422.547 2.034 0 40 HEAB Cn1ncc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c1-n1cccc1 30935936 WUACKLYMUCROIG-UHFFFAOYSA-N 421.457 2.430 0 40 HEAB CC[C@H](CO)NC(=O)c1ccc(OC)c(S(=O)(=O)N(C)Cc2ccccc2)c1 32719921 XUJZGFKTRBVVNY-QGZVFWFLSA-N 406.504 2.017 0 40 HEAB O=C(CN1CCN(C(=O)c2cc(-c3cccnc3)nc3ccccc23)CC1)NC1CC1 35334104 YVWYRJIEYXUMCJ-UHFFFAOYSA-N 415.497 2.333 0 40 HEAB Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)c4ccn(C)c(=O)c4)CC3)n2)cc1 40087132 JLEQPVCKZIOHIM-INIZCTEOSA-N 407.474 2.263 0 40 HEAB O=C(NCc1cccnc1)[C@H]1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)C1 40266848 MEWRRHVCTBLBBE-ZDUSSCGKSA-N 405.384 2.071 0 40 HEAB Cc1cc(C)n(CCNC(=O)c2nc(CC(=O)Nc3cccc4ncccc34)no2)n1 40282880 WWNPUAZBENGVSN-UHFFFAOYSA-N 419.445 2.042 0 40 HEAB C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(c2ccc(O)cc2)CC1 57273922 ISWYVLVOSFVVPS-ZDUSSCGKSA-N 414.531 2.191 0 40 HEAB CC(=O)c1ccc(N2CCN(CC(=O)N[C@H](Cc3ccccc3)C(C)=O)CC2)cc1 57449720 OUNZJCXRFIRVEL-HSZRJFAPSA-N 407.514 2.328 0 40 HEAB CCCn1c(C)cc(C(=O)COC(=O)CNc2ccc(S(N)(=O)=O)cc2)c1C 58305153 DGBOUVAPWZRRCM-UHFFFAOYSA-N 407.492 2.000 0 40 HEAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCN1CCN(C(=O)C2CCC2)CC1 72310661 RNVQEYWEGXJTJB-KRWDZBQOSA-N 411.543 2.023 0 40 HEAB O=C1NCCC[C@@H]1NC(=O)C1(Cc2cc(-c3ccc(F)cc3F)no2)CCOCC1 72394567 XKSGCKFKDMPTQP-KRWDZBQOSA-N 419.428 2.354 0 40 HEAB Cc1c(C(=O)N2CCC(c3nn(C)c(=O)n3C3CC3)CC2)cnn1-c1ccccc1 77148404 FEUBMFIFKVOYJM-UHFFFAOYSA-N 406.490 2.431 0 40 HEAB CS(=O)(=O)N1CCc2nc(NC(=O)c3ccccc3Br)sc2C1 77196525 QAHJJPBNSIKHIA-UHFFFAOYSA-N 416.322 2.476 0 40 HEAB C[C@@H]1CN(C)CC[C@@H]1N(C)C(=O)CN(C)C(=O)c1ccc(Br)s1 78870154 ZQNMPBDFERNXIM-NEPJUHHUSA-N 402.358 2.381 0 40 HEAB COc1ccc(CN(Cc2ccccc2)S(=O)(=O)N2CCC(C(N)=O)CC2)cc1 89442375 YYUCCHPSPHWTNP-UHFFFAOYSA-N 417.531 2.140 0 40 HEAB COc1cc2c(cc1OC)CN(CC(=O)N[C@H]1C[C@H](C)N(c3ccccc3)C1=O)CC2 95428362 TVZUPKZOAQMTGP-JXFKEZNVSA-N 423.513 2.372 0 40 HEAB COc1cccc(C(=O)N2CCC3(CC2)C(=O)NCCN3Cc2csc(C)n2)c1 96230215 XBWUAOLDMXMHBY-UHFFFAOYSA-N 414.531 2.067 0 40 HEAB C[C@]12CC[C@@H]3[C@@]45CC[C@@H](O)C[C@@]4(O)CC[C@@]3(O[C@H]5O)[C@@H]1CC[C@@H]2C1=CC(=O)OC1 118939786 LEXZZTKQKOEXQZ-OHHMBIRSSA-N 404.503 2.056 0 40 HEAB O=C(C[C@H]1NC(=O)c2ccccc21)Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2 206245702 CWMFZNHYKHYNEK-QZTJIDSGSA-N 404.426 2.057 0 40 HEAB CCOC(=O)C1(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)CC)C3)cc2)CC1 222618537 REMNORODASFFBA-HNNXBMFYSA-N 408.520 2.282 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCN(C)c1ccccc1 223009452 AKWJBHPIHMXXIC-UHFFFAOYSA-N 419.547 2.131 0 40 HEAB CC[C@H](NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(OC)c(C)c1 225013913 RKRSIQBPEVBXHY-INIZCTEOSA-N 402.472 2.416 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)NCc1nnc2ccc(-c3cccs3)nn12 245026685 NGKDYPSIWPPRPQ-UHFFFAOYSA-N 406.427 2.077 0 40 HEAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(N)=O)c1ccc(Cl)c(Cl)c1 409025569 SMPOAKUFLYZTAP-UHFFFAOYSA-N 416.286 2.497 0 40 HEAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cccnc3)c2=O)=N1 409034208 PXRUXENAEAKNRQ-GTVARFKMSA-N 405.479 2.193 0 40 HEAB C[C@@H]1Oc2ccc(C(=O)C3CCN([C@@H](C)C(=O)Nc4ncccn4)CC3)cc2NC1=O 533370784 IFARCGACKQVIJL-KBPBESRZSA-N 423.473 2.118 0 40 HEAB COCC(=O)N1CCCN(C2CCOCC2)CCCN(C(C)=O)c2ccccc2C1 643581315 KMUBYFLJNIRGFD-UHFFFAOYSA-N 417.550 2.289 0 40 HEAB CCOC(=O)c1cc2n(n1)C[C@H](C)N(C(=O)[C@@H]1CCN(c3cc(C)cc(C)c3)C1=O)C2 1155807804 XTOYBFFQNFLOOQ-QFBILLFUSA-N 424.501 2.460 0 40 HEAB CC(=O)N[C@H]1CC2(CCN(C(=O)c3oc4ccccc4c3C)CC2)OC[C@]1(C)O 2037885143 LVUHTNOQVPCMDN-RXVVDRJESA-N 400.475 2.392 0 40 HEAB COC(=O)CN1C(=S)N(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(F)cc1 868491 XLPNCZDUVWDMAN-INIZCTEOSA-N 415.446 2.330 0 40 HEAB CC(=O)N1CCN(C(=S)NC(=O)c2c(-c3ccccc3Cl)noc2C)CC1 3307102 QQLKRZAIEUAYEM-UHFFFAOYSA-N 406.895 2.482 0 40 HEAB C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1 3316953 NYYHIHUUAOPXOM-HZPDHXFCSA-N 408.520 2.132 0 40 HEAB CC1=NN(Cc2ccccc2)c2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C1 4316661 KALDYVVFMLVZCQ-UHFFFAOYSA-N 414.469 2.341 0 40 HEAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccccc4)[C@H]3C2=O)cc1Cl 4483965 XZGQDOCVWOBSFK-DLBZAZTESA-N 413.821 2.281 0 40 HEAB CCOC(CNC(=O)C(=O)Nc1c2c(nn1-c1ccccc1)CSC2)OCC 4941599 DIMVOSHFFPJWOC-UHFFFAOYSA-N 404.492 2.073 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1OC 5075419 TVSXBYRUAXLWMR-UHFFFAOYSA-N 412.489 2.045 0 40 HEAB COc1ccc(CNC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1 7025078 UMBSITUGFWWYME-UHFFFAOYSA-N 407.405 2.046 0 40 HEAB Cc1cc(Br)ccc1NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1 7709305 MLCBASBQLZUZMA-UHFFFAOYSA-N 405.295 2.206 0 40 HEAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O 7735455 NHARAJRNDGLJTB-UHFFFAOYSA-N 415.490 2.222 0 40 HEAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)NCc1nc3ccccc3n1C)C2=O 8135970 YSVPLWLLVXQVMH-RCDICMHDSA-N 411.506 2.326 0 40 HEAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1ccccc1 8397835 OYYPQXSHXJNTLE-ITICKHJUSA-N 420.490 2.417 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CCCCC3)C2)cc1 9306706 CRZTTWCAEUJYDW-MRXNPFEDSA-N 407.536 2.495 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)c2cccn(Cc3cccc(Cl)c3)c2=O)cc1 10187803 ONBHZOGNIUODCU-UHFFFAOYSA-N 417.874 2.450 0 40 HEAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)N[C@@H](C)c1ccccc1 11904719 DIEZASLRMXFQLP-HNNXBMFYSA-N 422.528 2.409 0 40 HEAB CS(=O)(=O)c1snnc1C1CCN(C(=O)C2=Cc3ccccc3OC2)CC1 12121418 QBUYUQXDSYCSDB-UHFFFAOYSA-N 405.501 2.124 0 40 HEAB CCCOc1cc(N2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)nc(C)n1 12224744 GWIVIJZGBKAKAU-UHFFFAOYSA-N 420.535 2.483 0 40 HEAB C[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N(C)CC(=O)N1CCOCC1 14248686 ZYDZGDBVBVDCMU-LLVKDONJSA-N 407.820 2.476 0 40 HEAB COc1ccccc1C1=NS(=O)(=O)N(C)C(C(=O)Nc2ccc(C(C)=O)cc2)=C1 15860888 NMAQMDSVVYNXJU-UHFFFAOYSA-N 413.455 2.400 0 40 HEAB C[C@@H]1C[C@@H]1C(=O)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)c2ccccc2F)C3)C1 19462748 LGDYXTVNKUNWID-CPUCHLNUSA-N 424.476 2.079 0 40 HEAB Cc1nc([C@@H]2CCCCN2C(=O)CCC(N)=O)ncc1C(=O)Nc1ccc(F)cc1 19765071 XVKVFTRCWROQIY-KRWDZBQOSA-N 413.453 2.496 0 40 HEAB NC(=O)c1ccc(C2CCN(C(=O)CCCN3Cc4ccccc4C3)CC2)nc1N 19765763 GPEILRPTNXTNRT-UHFFFAOYSA-N 407.518 2.265 0 40 HEAB C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21 22384279 KERXZWHVXXVPGZ-MEDUHNTESA-N 405.451 2.119 0 40 HEAB CC(C)[C@H](NC(=O)CN1CCN(CC(=O)N2CCCCC2)CC1)c1ccccc1 22849472 NOKOLKYBJWZSIG-QHCPKHFHSA-N 400.567 2.130 0 40 HEAB CC(=O)Nc1cccc(Nc2nnc(SCc3nc(N)nc(N(C)C)n3)s2)c1 23079420 SKIBQLDFLLXDDL-UHFFFAOYSA-N 417.524 2.366 0 40 HEAB Cc1occc1-c1nnc(SCC(=O)NC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)n1N 23588424 BYWLMOYGAZJADU-MISXGVKJSA-N 406.512 2.303 0 40 HEAB O=C(c1cc(S(=O)(=O)Nc2ccccc2N2CCCC2=O)c[nH]1)N1CCCC1 26535508 ACHOUMMZUWQORM-UHFFFAOYSA-N 402.476 2.178 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccn3)c(=O)n2[C@@H]1c1ccccc1 32115800 ISJRCLNJWNXODJ-XEYRCQSKSA-N 405.479 2.193 0 40 HEAB Cc1cccc(NC(=O)Cn2cccc3c(=O)n(Cc4ccncc4)c(=O)nc2-3)c1C 32615472 JUBQXFNAQHKNDB-UHFFFAOYSA-N 415.453 2.209 0 40 HEAB O=C(Nc1ccc(-n2nccn2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 32926587 BCNGJMPHWGMLII-AWEZNQCLSA-N 417.516 2.368 0 40 HEAB Cc1ccc(C)c(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 36398660 IWCILSKQHHGYKM-UHFFFAOYSA-N 401.532 2.390 0 40 HEAB Cc1nn(C)c2[nH]c(=O)c(CCC(=O)N(C)Cc3ccc4c(c3)OCCO4)c(C)c12 40086778 ZGCDWLFVXOCCTA-UHFFFAOYSA-N 410.474 2.241 0 40 HEAB O=C(NCC(F)(F)F)[C@H]1CCCN1C(=O)NCc1ccc(N2CCCCC2)nc1 45878097 HRTBWDBEEYKYIX-OAHLLOKOSA-N 413.444 2.424 0 40 HEAB C[C@H]1CN(S(=O)(=O)CCNC(=O)c2cc3cc(Cl)ccc3o2)C[C@H](C)O1 48248572 UYPOSDDWHMWTFY-RYUDHWBXSA-N 400.884 2.255 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(NC(=O)N2CCN(C(=O)C3CC3)CC2)ccc1C 48368031 JUGLUWNOGFCRPR-UHFFFAOYSA-N 422.551 2.112 0 40 HEAB COC(=O)c1ccc(NCC(=O)N2CCN(C(=O)c3cccs3)CC2)c(C)c1 57744176 CGCGLEGGKFNTBL-UHFFFAOYSA-N 401.488 2.240 0 40 HEAB COc1cccc(CCN2CC(=O)N(c3cccc(C)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 57747531 JNMGZXJVKPCFAI-LEWJYISDSA-N 414.527 2.061 0 40 HEAB O=c1n(CCNS(=O)(=O)c2c(F)cccc2F)nc(C2CC2)n1-c1ccccc1 77198181 MKBHBLUBVIQJCV-UHFFFAOYSA-N 420.441 2.168 0 40 HEAB CSc1ccc(NC(=O)COC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1 89493888 WXQOUFNNFXZNIN-UHFFFAOYSA-N 405.476 2.145 0 40 HEAB Cn1nc(N2CCC[C@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccc1=O 90592466 JGMJDXUBNDADQH-AWEZNQCLSA-N 410.396 2.212 0 40 HEAB CCCCS(=O)(=O)NCC(=O)N(C)C1[C@@H](C)CN(Cc2ccccc2)C[C@@H]1C 95445103 NHBHQBAHBKXYAB-ROUUACIJSA-N 409.596 2.321 0 40 HEAB Cc1ccc2ncnc(N3CCN([C@@H]4CCCN(C5CCOCC5)C4=O)CC3)c2c1 95999457 ORRGPTLSIGXNNV-OAQYLSRUSA-N 409.534 2.230 0 40 HEAB CN(CC(=O)Nc1ccccc1Cc1nc(-c2cccs2)no1)S(C)(=O)=O 96119760 DYXBFHGQLGTBNT-UHFFFAOYSA-N 406.489 2.219 0 40 HEAB COc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2[nH]c(N3CCC[C@@H](C)C3)nc(=O)c21 139082240 YJBZJDFIHHFIGG-CHWSQXEVSA-N 411.462 2.079 0 40 HEAB COc1ccc(NC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)c(OC)c1 219429804 HXMOHEZPKCHJPS-UHFFFAOYSA-N 404.444 2.267 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)N(C)Cc2nc(-c3ccccc3C)no2)c1 225417525 SLMVPSBYCWESKT-UHFFFAOYSA-N 400.460 2.225 0 40 HEAB COc1ccc(OC[C@H](O)CN(Cc2ccc(C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 245229480 YVUDWFKLABXDCR-VQTJNVASSA-N 419.543 2.433 0 40 HEAB CC(=O)N[C@H]1CC[C@](CNC(=O)CCN2CCCCC2)(c2ccccc2)CC[C@@H]1O 257258857 KVUJCBYDTQVKTJ-FIXSFTCYSA-N 415.578 2.356 0 40 HEAB CC(C)n1cnc2cc(C(=O)N(C)[C@@H]3CCC[C@@H](N4CCOCC4)[C@@H]3O)ccc21 257290949 QFACBRSXMOSZQJ-NJDAHSKKSA-N 400.523 2.303 0 40 HEAB Cc1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408657395 JWCCGJIPTUQPSI-GYWCDFCBSA-N 410.470 2.308 0 40 HEAB O=C(c1cnc2nc(O)nc(O)c2c1)N1CCc2c(Br)cccc2C1 503885376 OAHZAGRLUUUZNO-UHFFFAOYSA-N 401.220 2.397 0 40 HEAB CN(Cc1cccnc1)C[C@@H]1CC2(CCN(S(=O)(=O)c3ccccn3)CC2)CO1 585104612 RMMVJVQDYYWDHM-IBGZPJMESA-N 416.547 2.168 0 40 HEAB CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@@]32C(=O)C[C@H](O)[C@@H](O)[C@H](O)CC1 585660662 PLGNVFSTPJUFKJ-SGMUYJROSA-N 419.562 2.128 0 40 HEAB biogenic,in-vitro Cn1cc(-c2cnc3nc4c(cc3c2)CN(S(=O)(=O)c2cccnc2)CC4)cn1 2298165820 XRQGGLHJTBWVLC-UHFFFAOYSA-N 406.471 2.172 0 40 HEAB COc1cc([C@@H]2C(C(N)=O)=C(C)N=C3N=C(c4ccccc4)NN32)cc(OC)c1OC 956663 KGSCRXQXUIRYPW-GOSISDBHSA-N 421.457 2.149 0 40 HEAB C[C@@H](OC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)Nc1ccc2c(c1)OCCO2 3409682 NDXSISITAHRCOT-GFCCVEGCSA-N 405.428 2.045 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c1C 3516465 PDGCYYCBFAIMOK-CYBMUJFWSA-N 416.430 2.399 0 40 HEAB COCC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccc(OC)cc1 4036094 LKZYZFAQORVECB-IBGZPJMESA-N 417.487 2.391 0 40 HEAB CCS(=O)(=O)c1c(S(=O)(=O)CC)c2c3ccccc3ccn2c1C(=O)OC 4311607 FOSQHBALNZOIQP-UHFFFAOYSA-N 409.485 2.466 0 40 HEAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccncc2)cc1 4895566 XLHFEJDMGVYMHB-INIZCTEOSA-N 423.560 2.166 0 40 HEAB COc1ccccc1CNC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 5131619 NTPOSXFLADEOMD-UHFFFAOYSA-N 413.499 2.173 0 40 HEAB O=C(c1n[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 5178227 BGWVNFPLLBBHEU-UHFFFAOYSA-N 404.879 2.363 0 40 HEAB NC(=O)c1ccc(-c2nnn(CC(=O)Nc3ccc(N4CCCCCC4)cc3)n2)cc1 7050900 BFTXFVSKTHMIIZ-UHFFFAOYSA-N 419.489 2.458 0 40 HEAB CN(CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Cc1ccco1 7523696 AYKIYLPITNWPAX-UHFFFAOYSA-N 418.453 2.238 0 40 HEAB Cc1cc(NC(=O)[C@H](C)SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)no1 8315519 QHQYIHMQKYOICC-LBPRGKRZSA-N 408.455 2.279 0 40 HEAB CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)Nc1ccc(-n2cnnn2)cc1 8327600 VTXRDMUFEWTDOJ-GOSISDBHSA-N 410.503 2.461 0 40 HEAB O[C@H](c1nc2cc(Cl)ccc2[nH]1)[C@@H](O)[C@H](O)[C@H](O)c1nc2ccc(Cl)cc2[nH]1 8627328 VRQXLMDQURXILG-VGWMRTNUSA-N 423.256 2.235 0 40 HEAB COCCNC(=O)NC(=O)CNc1ccccc1C(=O)Nc1ccc(Cl)cc1 8708583 QJBWLVBQQAWLJM-UHFFFAOYSA-N 404.854 2.476 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3onc4c3CCC4)CC2)cc1 8976510 MNGZXXKEJVSJCP-UHFFFAOYSA-N 405.476 2.211 0 40 HEAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCCCn1ccnc1 9668787 DGVAOFYFIVYKHV-UHFFFAOYSA-N 416.478 2.424 0 40 HEAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCN(C)C)cc2)cc1 10111447 GEFCXOSFZWPTLE-UHFFFAOYSA-N 405.520 2.202 0 40 HEAB CN(C)CCCNC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 10328823 MWDQROSMDIAYPN-UHFFFAOYSA-N 407.511 2.473 0 40 HEAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@H](NC(=O)COCCN2CCCC2=O)C1 12238496 KEFNKKQILBZTHL-GOSISDBHSA-N 423.517 2.307 0 40 HEAB Cn1cc(C(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)c2ccccc21 12516990 SBSQSFWWICVOGX-UHFFFAOYSA-N 413.499 2.129 0 40 HEAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O 12693632 NYSVIBAQILXRMM-ZACCUICWSA-N 409.460 2.342 0 40 HEAB CC(C)[C@@H](NC(N)=O)C(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 13096374 YHWLLSMVIXFAHS-GOSISDBHSA-N 418.519 2.139 0 40 HEAB COC(=O)C1=C(C(=O)OC)[C@H](c2ccc(OC)c(OC)c2)c2sc(=O)[nH]c2S1 13523120 HNFRCUWOHJWVCJ-NSHDSACASA-N 423.468 2.291 0 40 HEAB COc1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2C)C1 14246839 LDMJXKWEXPCCRG-INIZCTEOSA-N 407.492 2.017 0 40 HEAB O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)[C@@H]1CCC(=O)N1C(=O)[C@H]1CCCN1 15108595 TYIUACDVEQXMMP-CVEARBPZSA-N 413.474 2.326 0 40 HEAB Cc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 15172268 XWWZCDQZSYYEKY-UHFFFAOYSA-N 401.488 2.133 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1 17092551 KXORLZLEKHCRFB-UHFFFAOYSA-N 420.965 2.405 0 40 HEAB Cc1csc([C@@H](Cc2cccs2)NC(=O)[C@H]2CC(=O)N(CCN(C)C)C2)n1 19240029 HPGFJRATKNEXLP-GOEBONIOSA-N 406.577 2.323 0 40 HEAB Cc1nc(C)n([C@H](C)CNC(=O)C2CCC3(CC2)CNC(=O)c2ccccc2O3)n1 19285676 XKIUGLXPJNFELK-QVJCIOKHSA-N 411.506 2.324 0 40 HEAB COc1ccc(CN2C(=O)[C@]3(SC(NC(C)=O)=NN3C(C)=O)c3ccccc32)cc1 21151184 QSPGUZWURCMAQN-OAQYLSRUSA-N 424.482 2.397 0 40 HEAB CCCCCn1c(S)nc2cc(C(=O)NCCCN3CCOCC3)ccc2c1=O 23114531 QWUHNEUCKLZZFI-UHFFFAOYSA-N 418.563 2.328 0 40 HEAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(CN2C(=O)CNC2=O)cc1 24331839 OSYDPGNMLIDWLK-HNNXBMFYSA-N 418.457 2.152 0 40 HEAB NC(=O)NCc1ccc(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)cc1 24337825 FPIJYELKAWEXTD-UHFFFAOYSA-N 416.909 2.345 0 40 HEAB CC(=O)N[C@H](CC(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)c1ccc(C)cc1 25342037 KNYFPDUNEYGHBV-JOCHJYFZSA-N 423.513 2.351 0 40 HEAB COC(=O)c1ccccc1NCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 40005731 WPXWPCCOPCXCQV-MRXNPFEDSA-N 408.520 2.234 0 40 HEAB C[C@@H](C(=O)NCc1ccc(-n2ccnc2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 44902495 IPAMFHFCFHLAGG-HNNXBMFYSA-N 416.478 2.482 0 40 HEAB COc1ccccc1CN1CC(=O)N(c2cccc(C)c2)[C@@H]2CS(=O)(=O)C[C@@H]21 57747464 JJEKEZMDODOBNE-RBUKOAKNSA-N 400.500 2.018 0 40 HEAB O=C1COc2cc(S(=O)(=O)NCCN3CCCc4ccccc43)c(Cl)cc2N1 58369378 SHXWGLHRZUDQIS-UHFFFAOYSA-N 421.906 2.402 0 40 HEAB Cc1nc(-c2ccccc2)n(CC(=O)Nc2ccc3c(c2)OCO3)c(=O)c1CCO 67300307 YTBGVKMPFKJVAX-UHFFFAOYSA-N 407.426 2.121 0 40 HEAB Cc1ncsc1CN1C(=O)CO[C@H](c2ccc(NC(=O)C3CC3)cc2)[C@H]1CO 72321198 ZFHWRWZKJNSSLP-VQIMIIECSA-N 401.488 2.261 0 40 HEAB biogenic,in-vitro CC(C)(C)NS(=O)(=O)c1ccc(Br)c(C(=O)O[C@H]2CCOC2)c1 84199580 PREGBEQUEULLNU-JTQLQIEISA-N 406.298 2.472 0 40 HEAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCCn1cnc3ccccc31)C=C2 96231664 USLUGVQTDVMHFO-UHFFFAOYSA-N 420.469 2.225 0 40 HEAB COc1cccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c1 96286301 DWUSSCJDRQGPEF-IRXDYDNUSA-N 413.821 2.281 0 40 HEAB Cc1nn(C)c(-n2cccn2)c1C(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1 97102284 OTLOHNHMEWXWFK-UHFFFAOYSA-N 410.453 2.088 0 40 HEAB Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCN2CCOCC2=O)cs1 211598130 WZFZJEPHYDDFCT-UHFFFAOYSA-N 415.924 2.307 0 40 HEAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1 223724552 XGMLHLPMQONDFA-OAHLLOKOSA-N 421.519 2.194 0 40 HEAB O=C(Nc1ccc(F)c(Cl)c1)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 224331930 BWMASTCPPCNRHI-UHFFFAOYSA-N 420.876 2.460 0 40 HEAB COc1ccccc1OC[C@H](C)NC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224616729 DWAUPQUZZCRNTA-INIZCTEOSA-N 406.504 2.208 0 40 HEAB C[C@@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NC[C@@H]3CCCO3)n2)C1 225907629 WXSBUUDVHSLCDS-CVEARBPZSA-N 420.583 2.015 0 40 HEAB CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)c3oc4c(F)cccc4c3C)[C@H]2O)CC1 257240368 HTCZJIVZQUSGAA-GUDVDZBRSA-N 417.481 2.056 0 40 HEAB Cc1nccn1[C@@H]1CCC[C@@H](NC(=O)COc2ccc(CN3CCCC3)cc2)[C@H]1O 257298896 RNSRQRWGYKVQCR-MQSCRBSSSA-N 412.534 2.437 0 40 HEAB CCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2cccc(C)c2)C1 408656667 NYKCMZCJWMVFFO-SFHVURJKSA-N 423.469 2.233 0 40 HEAB CN(C(=O)CN1CCC[C@@]2(C[C@@H](O)[C@H](c3ccccc3)NC2=O)C1)C1CCCCC1 2037873354 CJHVYVYXTBYPSA-JCTONOIOSA-N 413.562 2.482 0 40 HEAB CCCn1nc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O 2647968 PAYDNFROTZGGSO-UHFFFAOYSA-N 423.425 2.373 0 40 HEAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21 3416515 WCWPIKBUUGPSER-UHFFFAOYSA-N 401.444 2.465 0 40 HEAB O=C(N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)c1c[nH]c2ccccc12 4497619 GLPUNMYOPWBHOJ-CYBMUJFWSA-N 405.410 2.044 0 40 HEAB CCc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(OC)cc4OC)c3n2)cc1 4518777 WSRFOJZLIWXEIJ-UHFFFAOYSA-N 419.441 2.454 0 40 HEAB COc1cccc(C(=O)COC(=O)CCS(=O)(=O)c2ccc(NC(C)=O)cc2)c1 4554320 ABWWEDSEFMLDEU-UHFFFAOYSA-N 419.455 2.244 0 40 HEAB Cc1ccccc1Cn1c(CN2C[C@H](C)C[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C 4930081 VBJCGGSVJKDKAX-HZPDHXFCSA-N 409.534 2.268 0 40 HEAB COc1ccc(CNC(=O)COC(=O)[C@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1 6579704 QNFIJJDSFXRNPK-HXUWFJFHSA-N 416.449 2.448 0 40 HEAB CCCn1c(N)c(C(=O)COC(=O)c2sc3ccccc3c2C)c(=O)[nH]c1=O 7568094 WWYGXPHVRSKZAU-UHFFFAOYSA-N 401.444 2.092 0 40 HEAB CC(C)CN(C(=O)COc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 7687812 HPDZCABEKQMLRF-UHFFFAOYSA-N 422.485 2.235 0 40 HEAB CCn1c(=O)c2ccccc2n(CC(=O)N(Cc2ccc(OC)cc2)C2CC2)c1=O 8132192 MVOLDRXTSUQVRI-UHFFFAOYSA-N 407.470 2.383 0 40 HEAB O=S1(=O)C[C@H](NC(=S)Nc2ccccc2)[C@@H](NC(=S)Nc2ccccc2)C1 9440836 OTOHOYPLPFIQHL-HOTGVXAUSA-N 420.585 2.125 0 40 HEAB O=C(NC[C@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1Cl 9806112 RMDLZWJIDXUHCK-CQSZACIVSA-N 421.906 2.248 0 40 HEAB COc1ccc(NC(=O)Cn2nnc(-c3nc(-c4ccccc4)no3)c2N)c(OC)c1 9939198 HKXSJRQGGVKHPW-UHFFFAOYSA-N 421.417 2.233 0 40 HEAB COc1cccc(CN(C)C(=O)NCc2cccc(NS(C)(=O)=O)c2)c1OC 10362150 FEVKDMOHBAABSV-UHFFFAOYSA-N 407.492 2.417 0 40 HEAB O=C(c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1)N1CCCc2ccccc21 12030518 VHSRGSIHRZQLSV-SFHVURJKSA-N 419.524 2.240 0 40 HEAB Cc1nccn1CC1(O)CCN(CC(=O)N2CCC(Cc3ccccc3)CC2)CC1 12143464 GFVAURGHWBWIEH-UHFFFAOYSA-N 410.562 2.500 0 40 HEAB CNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2Br)cc1 12521056 PPLGQWMOAQKJSY-UHFFFAOYSA-N 419.322 2.466 0 40 HEAB CC(C)c1ccc(OCc2nnc(S[C@@H](C(=O)NC(N)=O)C(C)C)n2N)cc1 12870068 GSHASECZQPDVHA-OAHLLOKOSA-N 406.512 2.006 0 40 HEAB C[C@@H](OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)NCc1ccc2c(c1)OCO2 12979761 QBXAFQIKYNBECB-CQSZACIVSA-N 418.490 2.248 0 40 HEAB C[C@@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 13040302 FLKSSNCGXCXZMH-QAPCUYQASA-N 413.971 2.341 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)NCc3ccncc3)ccc2Cl)C[C@@H](C)O1 13133824 USDUGZJKMJNHGC-OKILXGFUSA-N 423.922 2.463 0 40 HEAB COc1ccc([C@@H]2CC(=O)c3cnc4[nH]n(-c5nc(C)cc(O)n5)c(=O)c4c3C2)cc1 13639679 PWQFAGMUIHMZFT-ZDUSSCGKSA-N 417.425 2.439 0 40 HEAB Cc1ccc(C)c([C@@H](NC(=O)Cc2c(C)[nH]c3ncnn3c2=O)c2ccncc2)c1 19132249 ODJVGUFPICXXIY-FQEVSTJZSA-N 402.458 2.186 0 40 HEAB COc1cccc([C@@H](NC(=O)c2ccoc2CN2CCOCC2)c2nccn2C)c1 19291250 DUZBAEDJMDNTIS-HXUWFJFHSA-N 410.474 2.373 0 40 HEAB COc1ccc(N(CC(=O)NC2CC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 20235845 MGTKVEKYRSRESS-UHFFFAOYSA-N 404.488 2.486 0 40 HEAB CCc1cc(=O)oc2cc(OCC(=O)NCCCN3CCOCC3)c(Cl)cc12 20547358 NUIJBRMOLICAFF-UHFFFAOYSA-N 408.882 2.226 0 40 HEAB OCCN1CNC2=N[C@@H](c3cc(Cl)ccc3F)n3c(nc4ccccc43)N2C1 20732170 UUXRPTLPFSXWRD-QGZVFWFLSA-N 400.845 2.364 0 40 HEAB COc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(C)cc1)N1CCN(C)CC1 22582781 HPDSIYNVLKOPEJ-FQEVSTJZSA-N 410.518 2.047 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C(=O)N(C)C)c1ccccc1 24832347 LGSBSFLGMRMYCH-MOPGFXCFSA-N 418.515 2.362 0 40 HEAB C[C@@H](NC(=O)COc1c(F)c(F)cc(F)c1F)c1ccc(S(N)(=O)=O)cc1 24838672 QCAGNHUGBCWTPD-MRVPVSSYSA-N 406.357 2.147 0 40 HEAB C[C@@H]1C[C@H]1C(=O)NCC(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 30578541 ACRWAINEVOKRGI-SJKOYZFVSA-N 405.451 2.337 0 40 HEAB CC(=O)N1C[C@H](C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)Oc2ccccc21 32808972 RYLZGNHFNNASQB-ORAYPTAESA-N 402.472 2.081 0 40 HEAB CC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1 36280125 SGCDODFPFNSICQ-UHFFFAOYSA-N 401.488 2.078 0 40 HEAB O=C(CCCSc1nc2ccccc2[nH]1)N1CCN(CC(=O)N2CCCC2)CC1 36384639 AVTXQSPSBVLMFP-UHFFFAOYSA-N 415.563 2.202 0 40 HEAB O=C(CCN1C(=O)CCC1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 38372157 IJAISZIIZDMURT-UHFFFAOYSA-N 405.498 2.459 0 40 HEAB O=C1CN(C2CCCC2)[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 55408301 RRWOWAFDWMLKDE-JKSUJKDBSA-N 413.337 2.206 0 40 HEAB C[C@H](CN1CCCC1=O)NC(=O)c1cccc(NC(=O)[C@@H]2Cc3ccccc3O2)c1 55815456 UMXCTYZDKUUKBI-QRWLVFNGSA-N 407.470 2.370 0 40 HEAB Cc1ccccc1OCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C 55954615 BULLHNCXJHMNNG-UHFFFAOYSA-N 418.515 2.133 0 40 HEAB CNC(=O)c1nn(CN2CCN(c3cccc(Cl)c3)CC2)c(=O)c2ccccc12 57452149 KCPVPIYIYBHGHJ-UHFFFAOYSA-N 411.893 2.189 0 40 HEAB COc1cc2[nH]c(CN3CCC(NC(=O)c4ccccc4)CC3)nc(=O)c2cc1OC 57761328 OTAZAIMPPADAMW-UHFFFAOYSA-N 422.485 2.335 0 40 HEAB O=C([C@H]1C[C@@H]1c1cccnc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 57993032 IZAVDLODVJWJNS-CVEARBPZSA-N 405.907 2.372 0 40 HEAB CCOC(=O)c1ccc(N2CCCN(C(=O)[C@H](C)Sc3nncs3)CC2)nc1 58104683 BLJUBXPUZQQFPV-ZDUSSCGKSA-N 421.548 2.329 0 40 HEAB Cc1nc(-c2ccccc2)n(CC(=O)Nc2ccc3c(c2)OCCO3)c(=O)c1CCO 67300324 JKMKLKQQJUUHQN-UHFFFAOYSA-N 421.453 2.163 0 40 HEAB COc1cccc2cc(C(=O)NCC3CCN(C(=O)c4cccnc4)CC3)c(=O)oc12 70926977 KUOLPHNYSQOPSM-UHFFFAOYSA-N 421.453 2.479 0 40 HEAB CCN(CC)CCOc1ccccc1CNS(=O)(=O)CC1(CC(=O)OC)CC1 72313162 XSDBLBHZQQMTGQ-UHFFFAOYSA-N 412.552 2.170 0 40 HEAB CCc1c(C)noc1-c1cnc(N[C@@H]2CCS(=O)(=O)C2)nc1-c1cnc(C)cn1 72337658 PAFKFBAASKAFMS-CYBMUJFWSA-N 414.491 2.367 0 40 HEAB COc1ccc(OCC(=O)Nc2nc(S(=O)(=O)c3ccccc3)ns2)cc1 101513979 WNRTUPOTQUZJIG-UHFFFAOYSA-N 405.457 2.397 0 40 HEAB COc1cc(F)ccc1-c1ccc(=O)n(CC(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)n1 101688143 VRQIMIRIMAJBSM-OKILXGFUSA-N 417.437 2.065 0 40 HEAB C[C@H](CNC(=O)[C@@H](C)N1CCN([C@H](C)C(=O)N2CCCCC2)CC1)c1ccccc1 107076155 ZSKWHBOVMFKLSU-NJDAHSKKSA-N 414.594 2.313 0 40 HEAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC3CCN(C)CC3)cc2)cc1 113936203 QMKKAUFLCXJERC-UHFFFAOYSA-N 417.531 2.344 0 40 HEAB Cc1ccc(C)c(OCCNC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1 224030559 CLOYIIFQNVIJEP-UHFFFAOYSA-N 402.472 2.033 0 40 HEAB CC(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)s1 225082278 ADNYSFXLFLSNBF-UHFFFAOYSA-N 409.493 2.060 0 40 HEAB O=C(CN1CCO[C@H](c2cncc(-c3ccccc3F)n2)C1)NCc1ccccn1 257206688 BENIAARGVPRSAY-NRFANRHFSA-N 407.449 2.367 0 40 HEAB O=C(Cn1ccc2ccccc21)N1CCC(n2c(O)nc3ncccc3c2=O)CC1 390830775 NHUAAWUBZKHWNK-UHFFFAOYSA-N 403.442 2.316 0 40 HEAB COCCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 409391444 YYGJQYQNVVEDFU-UHFFFAOYSA-N 406.504 2.352 0 40 HEAB CN(C)S(=O)(=O)N1CCC(CNC(=O)Nc2ccc(C(F)(F)F)cc2)CC1 575615401 HDLCHVHJCCOPDE-UHFFFAOYSA-N 408.446 2.345 0 40 HEAB Cc1cc(C)nc(Nc2nccnc2[C@H]2CCCN2C(=O)/C=C/c2cnn(C)c2)n1 585290828 GDKIFJPEFKSOHM-DKRLNXSXSA-N 404.478 2.737 0 40 HEAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCN([C@@H]2CCSC2)CC1 1888876117 YZKMFQUOKGDCOX-GOSISDBHSA-N 423.604 2.125 0 40 HEAB COc1ccc(CN2CCO[C@@]3(COCC(=O)N(C(C)C)C3)C2)cc1OC(C)C 2037984317 XIXPEKXJNVWUMJ-QFIPXVFZSA-N 406.523 2.321 0 40 HEAB COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 2101874 XSEXMNPEFWBCOD-LSDHHAIUSA-N 420.469 2.174 0 40 HEAB biogenic COc1ccc(-c2nc3s/c(=C\c4cccc(OC(C)=O)c4)c(=O)n3n2)cc1OC 2245181 ULRLQSPWUXZNDA-ZDLGFXPLSA-N 423.450 2.308 0 40 HEAB O=C(COC(=O)c1ccccn1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 3507569 FALYZUNEBYOEPR-UHFFFAOYSA-N 403.460 2.052 0 40 HEAB COc1cccc(CNC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)c1 4315770 ANONTZHMMVITKZ-UHFFFAOYSA-N 411.487 2.290 0 40 HEAB CC[C@@H](C)N(C(=O)COC(=O)CCc1c[nH]c2ccccc12)[C@H]1CCS(=O)(=O)C1 4469178 MZONIZIQKNSOEK-WBVHZDCISA-N 420.531 2.458 0 40 HEAB CN(C(=O)c1ccccc1C(=O)OCC(=O)NC(=O)c1cccn1C)c1ccccc1 4789857 LXXSZYCNKFMEFG-UHFFFAOYSA-N 419.437 2.415 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2ccco2)NC(=O)N[C@@H]1c1ccc(OC)cc1 5080242 UEJXRNIHPJDVMV-QGZVFWFLSA-N 400.387 2.316 0 40 HEAB COc1ccc(N2C[C@H](NC(=O)N3CCN(c4ccccc4OC)CC3)CC2=O)cc1 5087815 NGXPGJGGHUPRRS-QGZVFWFLSA-N 424.501 2.341 0 40 HEAB CN(C(=O)CSc1ncnc2sc3c(c12)CCCC3)[C@@H]1CCS(=O)(=O)C1 6112019 WFMSIRCMHFJWKS-LLVKDONJSA-N 411.574 2.308 0 40 HEAB CCOC(=O)c1oc2ccccc2c1CN1NS(=O)(=O)c2ccccc2C1=O 6602005 XEPJCKZUHOMUEB-UHFFFAOYSA-N 400.412 2.459 0 40 HEAB O=C(c1cc(-c2ccccc2)[nH]n1)N1CCN(S(=O)(=O)c2cccs2)CC1 7775095 YEICKHKVMCESES-UHFFFAOYSA-N 402.501 2.285 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)Oc3ccc(F)cc3)CC2)cc1 7814262 WVJJTTLKHVLWRO-OAHLLOKOSA-N 422.478 2.135 0 40 HEAB O=C1CCc2cc(C(=O)CN3C(=O)C(=O)N(CCC4=CCCCC4)C3=O)ccc2N1 8036458 NYLUEWSXEAXVDA-UHFFFAOYSA-N 409.442 2.435 0 40 HEAB Cc1ccc(N2CCn3c2nn(CC(=O)Nc2c(C)cc(C)cc2C)c(=O)c3=O)cc1 8849649 XXWPRTQQXWIRAJ-UHFFFAOYSA-N 419.485 2.429 0 40 HEAB CC(C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1 9339021 PNAWAVXOLUXYNC-UHFFFAOYSA-N 408.568 2.208 0 40 HEAB CCCCOC(=O)c1ccc(NC(=O)C[C@H]2SC[C@H](C(=O)OCC)NC2=O)cc1 10385023 UULUDGTVAZNTNV-HZPDHXFCSA-N 422.503 2.135 0 40 HEAB COC(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 12743564 AXAPGNHQNIIOCY-MRXNPFEDSA-N 411.520 2.426 0 40 HEAB COC(=O)C1=C(CN2CCC[C@@H](C)C2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 13566282 KSWFRTPPWGGEKZ-BFUOFWGJSA-N 403.479 2.217 0 40 HEAB CS(=O)(=O)N1CCC[C@@H](C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)C1 13791085 GYOPTCAALPMNRI-CABCVRRESA-N 423.560 2.480 0 40 HEAB COc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 16505280 KJPHRQJZDJGLRJ-UHFFFAOYSA-N 404.488 2.287 0 40 HEAB CN1CCN2c3ccccc3C[C@]3(C(=O)N(Cc4ccccc4)C(=O)N=C3O)[C@@H]2C1 17028672 NEMLDXOKRDIZGR-CVDCTZTESA-N 404.470 2.468 0 40 HEAB C[C@H]1C[C@@H]1C(=O)N1CCCC[C@@H]1c1nc(=O)c2c([nH]1)CN(Cc1ccncc1)CC2 19463391 GQEJABFVPSXWEN-ZAAXVRCTSA-N 407.518 2.433 0 40 HEAB COCCn1nnnc1[C@@H](c1ccc(OC)cc1OC)N1CCc2ccccc2C1 20121006 UOKURPAKNIWCJN-OAQYLSRUSA-N 409.490 2.484 0 40 HEAB COc1ccc(NC(=O)Cn2ccn(-c3ccc(F)cc3)c(=O)c2=O)cc1Cl 20488806 VFBFYYUICDCZGV-UHFFFAOYSA-N 403.797 2.439 0 40 HEAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc3c(c2)OCCO3)Oc2ccc(Cl)cc21 22528860 MFBWVVCFDNWCRZ-QGZVFWFLSA-N 424.862 2.277 0 40 HEAB O=C(CN1CCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)CC1)NC1CC1 22695244 XBTGVGZAIFRWPJ-UHFFFAOYSA-N 416.909 2.350 0 40 HEAB O=C(CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1)NC(=O)NCc1ccco1 22792572 JATRXYJITNAFJX-UHFFFAOYSA-N 424.423 2.442 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)cc3C)CC2)c1 23883241 RZRNJKWVJKIZPB-UHFFFAOYSA-N 404.536 2.040 0 40 HEAB O=C(Nc1ccccc1O)C1CCN([C@H]2CC(=O)N(Cc3ccccc3)C2=O)CC1 24516979 COWNEYFKDNGWEW-IBGZPJMESA-N 407.470 2.370 0 40 HEAB CCOc1ccccc1N1C(=O)C(=O)N(CC(=O)N2CCc3sccc3C2)C1=O 25048628 KYXOGSGUEXCUJF-UHFFFAOYSA-N 413.455 2.027 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccccc2Cn2ccnc2)cc1 32904447 PRXDCLPPSPXCDJ-KRWDZBQOSA-N 412.515 2.223 0 40 HEAB COc1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1OC 38834991 NWWFBISPPDMJGL-QGZVFWFLSA-N 406.460 2.260 0 40 HEAB CCSc1ccccc1NC(=O)NCCS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1 47857743 UOPVSYDAAOWLMU-KBPBESRZSA-N 401.554 2.359 0 40 HEAB Cc1ccc(Cn2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cn3c2=O)cc1 49407969 PFZRIPJOLJFSHH-UHFFFAOYSA-N 400.504 2.273 0 40 HEAB O=C(OCC1CC1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 52745334 POJLWFYMAZHFLL-UHFFFAOYSA-N 404.282 2.037 0 40 HEAB CC(=O)N1CCC(C(=O)N2CCN(c3ccccc3)C[C@H](Cc3cnccn3)C2)CC1 72355201 NUTANUZSYGVSIO-FQEVSTJZSA-N 421.545 2.243 0 40 HEAB Cn1ccnc1CN1C[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CCN2C1=O 77266425 DWHIRCYGSNKRGP-OAHLLOKOSA-N 407.396 2.201 0 40 HEAB biogenic,in-vitro C[C@H](C(=O)Nc1ccc(C(C)(C)C)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 95956311 MZFKSUWOJFBAEK-VQIMIIECSA-N 407.580 2.116 0 40 HEAB O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCCc1ccco1 96220947 UPVKJWXAGYIFTB-IBGZPJMESA-N 408.458 2.363 0 40 HEAB biogenic CN1CC[C@@]2(CN(c3ncccn3)CC23CCN(C(=O)c2ccccc2)CC3)C1=O 96262587 HFXADZNUTAROMB-HSZRJFAPSA-N 405.502 2.068 0 40 HEAB CC[C@H](C(=O)NCCN(C)c1ccccc1)N(c1ccc(OC)cc1)S(C)(=O)=O 220655548 KHRVRQSXIKVBFJ-HXUWFJFHSA-N 419.547 2.492 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCOc1ccccc1Cl)c1ccccc1F 223666104 JSJHFLQGNQPANE-UHFFFAOYSA-N 400.859 2.440 0 40 HEAB COC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)ccc1C 223802515 ACSHUGMBDIWSOP-UHFFFAOYSA-N 418.471 2.055 0 40 HEAB CS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2CN2CCCC2)cc1 224801047 NVVVUZUIAUYJFM-UHFFFAOYSA-N 408.545 2.164 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1 225047874 HKSBWHHSVMBBKF-UHFFFAOYSA-N 405.501 2.168 0 40 HEAB O=C(c1cnc(O[C@@H]2CCOC2)c(Cl)c1)N1CCN(C(=O)c2ccco2)CC1 253400845 MAUDPWGVJJXQFQ-CQSZACIVSA-N 405.838 2.094 0 40 HEAB CN(C[C@@]1(O)CCCN(c2nccn3cccc23)C1)C(=O)CC(C)(C)CC(=O)O 257240108 HSCKHZYZYIWBHS-NRFANRHFSA-N 402.495 2.015 0 40 HEAB CC(=O)Nc1cc(NC(=O)CN2CC[C@@](O)(CN3CCC(F)(F)CC3)C2)ccc1C 257250180 JLJRRNPMOPHZBU-HXUWFJFHSA-N 424.492 2.060 0 40 HEAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1 408546259 DDXLRXMRILPSBZ-SFHVURJKSA-N 422.478 2.325 0 40 HEAB C[C@H](NS(=O)(=O)c1ccc(O[C@H](C)C(=O)N2CCOCC2)cc1)c1ccccc1 408598174 XPDYWEZLWMGVME-DLBZAZTESA-N 418.515 2.352 0 40 HEAB Cn1nnc(-c2ccccc2NC(=O)c2cc(=O)c(OCc3ccccc3)c[nH]2)n1 524735035 PLELZSFIMSXRRY-UHFFFAOYSA-N 402.414 2.397 0 40 HEAB Cc1noc(C)c1C(=O)N1CCC2(CC1)CC(=O)N(Cc1ccncc1)c1ccnn12 1772596414 FNHDSKFGMDTEKK-UHFFFAOYSA-N 420.473 2.451 0 40 HEAB CCc1nc(N2C[C@H]3CN(C(=O)Cc4ccccc4OC)C[C@H]3C2)nc(O)c1F 1888882159 NLODCQFJRQRFAI-GASCZTMLSA-N 400.454 2.030 0 40 HEAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 1458673 HVESMRVSHBWITQ-OXRZLYTFSA-N 424.478 2.318 0 40 HEAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCCC[C@H]1C)c(=O)n2CC(C)C 5188346 DAVKLJHPHVPIJU-SJORKVTESA-N 417.554 2.367 0 40 HEAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)NC2CCCCCC2)C1=O 5263387 QHEHPDJNKSNWSV-QFIPXVFZSA-N 415.490 2.454 0 40 HEAB O=C(COC(=O)c1cccc(Cl)c1Cl)NN1C(=O)NC2(CCCCC2)C1=O 5530293 QXKGKZQBPHSRET-UHFFFAOYSA-N 414.245 2.436 0 40 HEAB Cc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)cc1F 6392458 ZGZIGNULBMQJDK-OAQYLSRUSA-N 413.405 2.311 0 40 HEAB COCCn1c(Cc2ccccc2)nnc1S[C@H](C)c1nc(N)nc(N(C)C)n1 8980745 MGRPLSPLCSICOF-CYBMUJFWSA-N 414.539 2.202 0 40 HEAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1 9428620 CZFIZKOABJIXHJ-FUMNGEBKSA-N 419.412 2.431 0 40 HEAB CN(Cc1ccccc1)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 9733478 QNLRLIYSDQTOFZ-UHFFFAOYSA-N 409.533 2.111 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)OCCOc2ccc(F)cc2)cc1 9963615 OSSDQSISKXDLKD-CYBMUJFWSA-N 424.450 2.073 0 40 HEAB COc1cccc(N(CC(=O)NC2CC2)S(=O)(=O)c2cc(C)ccc2OC)c1 10299920 KAPWDKJUMXLMCI-UHFFFAOYSA-N 404.488 2.486 0 40 HEAB Cc1nc(C2CCN(C(=O)[C@H](C)N3C(=O)NC(C)(C)C3=O)CC2)c2sccn12 12087541 RRAQYNKLBONTOV-NSHDSACASA-N 403.508 2.129 0 40 HEAB COc1ccccc1OCC(=O)Nc1cc(C2CC2)nn1-c1nc(C)c(C)c(=O)[nH]1 12127140 BRIDYABNZWBIKW-UHFFFAOYSA-N 409.446 2.476 0 40 HEAB C[C@@H](NC(=O)Cc1ccccc1F)C(=O)N1Cc2ccccc2OC[C@@H]1CN(C)C 12366222 IQGSLICTSKAVDI-APWZRJJASA-N 413.493 2.224 0 40 HEAB O=C(CCC1=Nc2ccccc2S(=O)(=O)N1)N1CCN(c2ccccc2F)CC1 12415537 UBAWPZPRUCPYHA-UHFFFAOYSA-N 416.478 2.277 0 40 HEAB COc1ccc(S(=O)(=O)NC2CC2)cc1NCC(=O)Nc1cc(F)cc(F)c1 12539857 LRNNJEQDXVUQRX-UHFFFAOYSA-N 411.430 2.465 0 40 HEAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CN1C(=O)N[C@@H](CCc2ccccc2)C1=O 12751491 CWDXUIFFSFLDRR-SFHVURJKSA-N 423.469 2.317 0 40 HEAB O=C(CN1CCC(NC(=O)[C@@H]2CC(=O)Nc3ccccc32)CC1)Nc1ccccc1 12762966 GWZBSMBNFJSHGY-LJQANCHMSA-N 406.486 2.332 0 40 HEAB N=C1Nc2nc3ccccc3n2[C@H](c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)N1 12774071 OOTLIZAKLIUVJU-QGZVFWFLSA-N 408.443 2.440 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCc1ccccc1)n2C 13056719 LXDTVNYALHUCHW-UHFFFAOYSA-N 400.504 2.073 0 40 HEAB COc1cc2nc([C@H](O)[C@@H](O)c3nc4cc(OC)c(OC)cc4[nH]3)[nH]c2cc1OC 13281692 HFHQQAYSLVCELG-QZTJIDSGSA-N 414.418 2.241 0 40 HEAB CC(=O)Nc1cccc(NS(=O)(=O)c2ccn(S(=O)(=O)c3ccccc3)c2)c1 13585822 POUZCAYCWVMWHI-UHFFFAOYSA-N 419.484 2.484 0 40 HEAB C[C@H](NC(=O)c1ccc(OCC(F)(F)F)nc1)c1ccc(S(N)(=O)=O)cc1 14224937 GWFUVVUBTYIFJO-JTQLQIEISA-N 403.382 2.161 0 40 HEAB Cc1cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)n1[C@H]1CCS(=O)(=O)C1 14237215 UWSOEVRXXBZHQK-NSHDSACASA-N 418.302 2.211 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)c2cn[nH]c2-c2ccc(Cl)cc2)cc1 14264463 FMTFMHLIEMPKDZ-UHFFFAOYSA-N 404.879 2.350 0 40 HEAB CN(C)CCNC(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(COc2ccccc2)on1 15673570 USXOQLDYXWDRMW-ROUUACIJSA-N 400.523 2.090 0 40 HEAB biogenic,in-vitro CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Oc2cccc(Br)c2)cc1 16089981 FBBYUDNKFCZPOI-UHFFFAOYSA-N 420.306 2.467 0 40 HEAB Cc1cc(N2CCN(C(=O)CCc3c(C)nc4ncnn4c3C)CC2)nc(C(C)C)n1 16103470 GTTGEGGWMJKHLQ-UHFFFAOYSA-N 422.537 2.244 0 40 HEAB CC(=O)Nc1cccc(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)c1 16849720 BBOKYJSYMRMYBD-UHFFFAOYSA-N 408.462 2.411 0 40 HEAB O=C(COC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)N[C@@H]1CCCc2ccccc21 18084742 GFLXVJOKDMIQQQ-CEXWTWQISA-N 412.486 2.289 0 40 HEAB CC1CCC(N(C)C(=O)COC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)CC1 19353133 GTRZPHUMYBLBQU-UHFFFAOYSA-N 405.426 2.223 0 40 HEAB CNC(=O)c1ccc(-c2ccc([C@H]3CN(C(=O)c4oc(C)nc4C)CCO3)nc2)cn1 19693729 QMAVQZHTGBFVFW-LJQANCHMSA-N 421.457 2.322 0 40 HEAB CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NCCSCc2ccc(Cl)cc2)C1 20044944 MUDPGAHWUXPIIW-HNNXBMFYSA-N 420.000 2.208 0 40 HEAB CC(C)N(Cc1ccccc1)C(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O 21469462 KNSIVBQYHCAFGB-UHFFFAOYSA-N 417.531 2.070 0 40 HEAB Cc1ccc2cccc(OCC(=O)NCc3ccccc3S(=O)(=O)N(C)C)c2n1 21613865 CSPZEWQYACZXGA-UHFFFAOYSA-N 413.499 2.489 0 40 HEAB CCOC(=O)c1ccc(OC[C@@H](O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 22018559 FBGKQLJIZPJYBJ-PKAMJGAUSA-N 404.463 2.104 0 40 HEAB COc1ccc(CNC(=O)CN(c2cccc(C)c2)S(C)(=O)=O)c(OC)c1OC 22327211 BWPKPJJHHHVQQI-UHFFFAOYSA-N 422.503 2.103 0 40 HEAB CCc1ccc(Cl)c(CC)c1NC(=O)CN1CCC(NS(C)(=O)=O)CC1 24970610 NUWGKSKERJGRHE-UHFFFAOYSA-N 401.960 2.417 0 40 HEAB C[C@@H](OC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)C(=O)c1c[nH]c2ccccc12 25054198 YHZJGMDLHNABIT-CYBMUJFWSA-N 405.410 2.376 0 40 HEAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1cc2cc(F)ccc2[nH]1 25437387 HWOCZYLTMIVITG-UHFFFAOYSA-N 423.491 2.319 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1OC 26112023 UQYFSVRPVDOTEQ-UHFFFAOYSA-N 421.494 2.095 0 40 HEAB COc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1OC 30866499 RVDNVCVJVBUDQX-DJJJIMSYSA-N 420.487 2.108 0 40 HEAB Cc1ccc(CNC(=O)Cn2cccc3c(=O)n(Cc4cccs4)c(=O)nc2-3)cc1 32616283 PFYGBJYCMBVRBX-UHFFFAOYSA-N 420.494 2.244 0 40 HEAB O=C(c1cc2cc(F)ccc2[nH]1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 32759880 JTLPMYUINJQCJX-UHFFFAOYSA-N 411.462 2.334 0 40 HEAB CC1=NN(c2ccc(C)cc2)C(=O)[C@]12Cc1ccccc1N1CCN(CCO)C[C@@H]12 33428960 BKTKCSYTIZBPQN-ISKFKSNPSA-N 404.514 2.443 0 40 HEAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)NC2CCN(C(=O)C3CC3)CC2)cc1 40071296 BXXAUBDWDBDZGQ-OAQYLSRUSA-N 414.550 2.069 0 40 HEAB C[C@H]1CN(c2ccc(NC(=O)NCCNC(=O)c3cccs3)cn2)C[C@H](C)O1 40145971 HUPHEAIDIVMSCG-KBPBESRZSA-N 403.508 2.308 0 40 HEAB CCOc1cccc(CNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 44919880 FKHHMGHPTFTNDZ-IBGZPJMESA-N 404.488 2.237 0 40 HEAB COC(=O)N(C)c1ccccc1C(=O)OCC(=O)NC(=O)NCc1cccs1 48301375 QBQWIQZSZFMWNX-UHFFFAOYSA-N 405.432 2.134 0 40 HEAB C[C@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2coc4ccccc4c2=O)C3)C[C@@H](C)O1 72335578 QWDKNMLYYNCKCZ-GASCZTMLSA-N 422.485 2.048 0 40 HEAB C=Cn1cc(CN2CCC(c3nc4c(c(=O)[nH]3)CN(C(=O)CCC)CC4)CC2)c(C)n1 72398993 QZOZASXNQZZTBL-UHFFFAOYSA-N 424.549 2.440 0 40 HEAB C[C@@H]1Oc2ccccc2N(CCC(=O)N[C@@H](C(=O)O)c2ccc(F)cc2F)C1=O 95464023 WKRRIVBBSNHCNY-BBATYDOGSA-N 404.369 2.411 0 40 HEAB Cc1nnsc1C(=O)N1CCC(CNC(=O)c2cncc(Br)c2)CC1 96120387 VFGNXFJCKGHCLY-UHFFFAOYSA-N 424.324 2.286 0 40 HEAB Cn1c(CCCNC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)nc2ccccc21 96222276 NKLPZXAILGSJGG-GOSISDBHSA-N 419.485 2.153 0 40 HEAB biogenic COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@@H](CC(=O)O)[C@@H]([C@H]5C[C@@H]41)[C@H]3N2 100136549 RJTMEFDVTNQHTN-JKEIOPFASA-N 412.486 2.260 0 40 HEAB in-vitro Cn1cc([C@H](C(=O)O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccc(C(=O)O)cc21 100793129 SZRRBJHRSLLJNV-XLDJFRKUSA-N 421.453 2.283 0 40 HEAB COC(=O)C1CCN(C(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccccc3)CC2)CC1 101499704 JDSSGIQHSJXQGQ-CALCHBBNSA-N 422.547 2.183 0 40 HEAB CNS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(Br)cc2)c1 222987396 JWGWTGVJLFMLCN-UHFFFAOYSA-N 419.322 2.466 0 40 HEAB COc1ccc(S(=O)(=O)N(C)Cc2cccs2)cc1C(=O)N1CCOCC1 223875293 RTOGUJAMDUMYTD-UHFFFAOYSA-N 410.517 2.050 0 40 HEAB COc1ccc(CNC(=O)CN(Cc2ccc(C)cc2)S(C)(=O)=O)cc1OC 225161225 UMCIOFFSLDNERE-UHFFFAOYSA-N 406.504 2.090 0 40 HEAB CCC(=O)N1CCC2(CC1)CN(C(=O)OC)Cc1nnc(-c3ccc(F)cc3)n12 306141844 WHXRCFJWUVYJMO-UHFFFAOYSA-N 401.442 2.394 0 40 HEAB Cc1ccccc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408672045 YTCBEVIOGLOOGM-ZESOOZHZSA-N 410.470 2.308 0 40 HEAB O=C(Cn1c(=O)cnc2ccccc21)N[C@H](Cn1ccccc1=O)c1ccccc1 501975385 JVZMBMJECLVSQP-LJQANCHMSA-N 400.438 2.116 0 40 HEAB Nc1ccc(S(=O)(=O)NC[C@@H](CO)Cc2ccccc2OC(F)(F)F)cc1 544658420 AHYJQBNULSJHRG-LBPRGKRZSA-N 404.410 2.297 0 40 HEAB O=C(NC[C@H]1CCC2(CN(C(=O)c3c[nH]c4ccccc34)C2)OC1)c1cnccn1 575406834 VCTUMNWWMZYMLI-OAHLLOKOSA-N 405.458 2.009 0 40 HEAB O=C(C[C@H]1NC(=O)N(Cc2cccc(F)c2)C1=O)NC[C@@H]1CCCN2CCCC[C@H]12 1083102920 WUMOGGAJJHRNBD-QXAKKESOSA-N 416.497 2.017 0 40 HEAB CS(=O)(=O)N1CCC[C@@H](c2nnc3sc(-c4c[nH]c5ccccc45)nn23)C1 1505838421 CSSGKLKDZGCEQF-LLVKDONJSA-N 402.505 2.473 0 40 HEAB CNc1cccc(C(=O)N2CCCCCc3ccccc3OC[C@@H](O)[C@@H](O)CC2)n1 1615155899 ILTZMXLYYRNDLR-VQTJNVASSA-N 413.518 2.483 0 40 HEAB COc1cc2ncnc(N3CCC[C@@H](N(C)S(=O)(=O)C4CC4)C3)c2cc1OC 2086889654 IFNPJIBNUPQNQR-CYBMUJFWSA-N 406.508 2.040 0 40 HEAB COc1cc([C@H]2c3cc4c(cc3[C@@H](O)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 689801 YVCVYCSAAZQOJI-NVAWSTJUSA-N 400.383 2.106 0 40 HEAB COC[C@@H](C)NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 3256652 JOGVGIFGDROVDR-MRXNPFEDSA-N 406.504 2.350 0 40 HEAB O=C(COc1ccc(-c2nnco2)cc1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 7151086 RIHIGOGYICBAKQ-MRXNPFEDSA-N 405.476 2.074 0 40 HEAB Cc1cc(C)n2nc(C(=O)N3C[C@H](C(=O)N4CCCCC4)Oc4ccccc43)nc2n1 8270400 PQQZOMVXVUVFSQ-GOSISDBHSA-N 420.473 2.161 0 40 HEAB CCOCCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2cccc(C)c2)c(=O)n1C 8724921 JVEFRQJYCKPUJI-INIZCTEOSA-N 424.505 2.047 0 40 HEAB COc1ccc(N2C[C@@H](CNS(=O)(=O)c3ccc(OC)c(OC)c3)CC2=O)cc1 9035742 FXBPYSNQBFSWGF-CQSZACIVSA-N 420.487 2.044 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCN2CCSC2=O)CC1 9336180 CAYGPYZTNBLYLQ-UHFFFAOYSA-N 405.476 2.151 0 40 HEAB CN(C1CCCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9515876 MQMADVKGZHVJFY-UHFFFAOYSA-N 416.565 2.051 0 40 HEAB Nc1c(C(=O)CSc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c(=O)n1C1CC1 9712760 FNOPUSJIDSKVIL-UHFFFAOYSA-N 420.800 2.496 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)OC)Oc2ccccc21 10009099 JJRDBVZYTDWDEX-KRWDZBQOSA-N 404.444 2.029 0 40 HEAB COc1ccc(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(C)(=O)=O)cc1OC 10449779 WLAZKGHUHAYZFT-AWEZNQCLSA-N 404.488 2.448 0 40 HEAB O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1cc2ccccc2oc1=O 11746558 ZVPKRWRYKXHDOR-UHFFFAOYSA-N 402.410 2.232 0 40 HEAB COC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1 12005972 FHNBDQJXAYGMAG-GFCCVEGCSA-N 402.428 2.038 0 40 HEAB CNS(=O)(=O)c1ccc(Br)c(C(=O)Nc2nc3ccccc3[nH]2)c1 12730982 QBALYHKXCYNXPX-UHFFFAOYSA-N 409.265 2.486 0 40 HEAB CNS(=O)(=O)Cc1ccccc1CNC(=O)[C@H]1COc2ccc(Cl)cc2C1 12897192 XWOVVIOJGJUXAJ-MRXNPFEDSA-N 408.907 2.257 0 40 HEAB CCCNC(=O)[C@@H](C)NC(=O)c1cc(C)c(C)c(S(=O)(=O)N2CCC(C)CC2)c1 12994509 XLAXDCJEERXYJQ-QGZVFWFLSA-N 423.579 2.369 0 40 HEAB Cc1cc(NC(=O)COc2ccc(F)cc2Cl)n([C@@H]2CCS(=O)(=O)C2)n1 13007084 FTDYCROOVPIVMJ-GFCCVEGCSA-N 401.847 2.361 0 40 HEAB COC(=O)c1ccc(-c2csc(NC(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)n2)cc1 13790194 UULPEJDXBPMLGX-CQSZACIVSA-N 423.516 2.207 0 40 HEAB O=C(CCn1[nH]c(=O)c2ccccc2c1=O)NCCc1ccc(OC(F)F)cc1 14201183 NMIDGTCUEGHZGW-UHFFFAOYSA-N 403.385 2.040 0 40 HEAB Cc1ccc([C@](O)(CC(=O)N[C@H](C)c2cccc(S(N)(=O)=O)c2)C(F)(F)F)o1 14241812 DHCFDHCQFRFPNS-BDJLRTHQSA-N 420.409 2.253 0 40 HEAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 16024485 HLDAZIGKCCKODR-NFLGCICZSA-N 403.482 2.448 0 40 HEAB C[C@@H](Sc1nnc2c(Cl)cc(Cl)cn12)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 18521391 LGYIRDJARNKGIF-SCZZXKLOSA-N 423.347 2.162 0 40 HEAB CCNC(=O)[C@]1(Cc2ccccc2-c2ccc(F)cc2)CN(C(=O)COC)CCO1 19529253 ZNBKQSXCFQFLCS-QHCPKHFHSA-N 414.477 2.415 0 40 HEAB Cc1cc(C)n(-c2ccc(OCC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)nn2)n1 19665519 GCKHRFLQAHEXHK-OAHLLOKOSA-N 409.446 2.307 0 40 HEAB COCCNC(=O)c1cc([C@@H]2CN(C(=O)c3cccnc3)CCO2)nc2ccccc12 19753906 QSNSLBDSNNMVSN-NRFANRHFSA-N 420.469 2.220 0 40 HEAB C[C@H](C(=O)Nc1ccc2c(c1)OCO2)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22039589 UTYWLAWIPRQGRK-OAHLLOKOSA-N 411.458 2.289 0 40 HEAB Cc1cc(N2CCN(C(=O)[C@@H]3CS[C@]4(C)CCC(=O)N34)CC2)nc(C(C)C)n1 26556823 XWEZDCCHZIGQII-MGPUTAFESA-N 403.552 2.011 0 40 HEAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OC)cc3OC)C2=O)o1 33667700 OTBFYVPWWXMUIQ-QPEQYQDCSA-N 416.386 2.185 0 40 HEAB COC(=O)c1cccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c1C 38858256 GDFBPRDGLPQMQJ-GOSISDBHSA-N 418.471 2.337 0 40 HEAB COC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H]3CCCCN3C(=O)c3ccccc32)cc1 64526827 NXVODWKENLPHSB-IBGZPJMESA-N 421.453 2.453 0 40 HEAB COc1cccc2c1ccn2CCNC(=O)COc1ccc(-c2nnn(C)n2)cc1 95474438 NVDSMKZIDCHVQF-UHFFFAOYSA-N 406.446 2.036 0 40 HEAB COCCS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)C(C)(C)C)CC2(C)C)cc1 95987145 LZCSTGWQBUVAJS-UHFFFAOYSA-N 424.563 2.216 0 40 HEAB COc1cccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c1 100203897 GMNXXRIOIFEQEK-QPXQOZNCSA-N 403.438 2.126 0 40 HEAB COC(=O)c1cc(NS(=O)(=O)C[C@@]23CC[C@H](CC2=O)C3(C)C)cc(C(=O)OC)c1 100945351 KBQMINQOJNDOPK-VLIAUNLRSA-N 423.487 2.397 0 40 HEAB O=S(=O)(C[C@@]12[C@H]3[C@H]4[C@H]5[C@@H]([C@@H]51)[C@](Br)([C@H]32)C41OCCO1)c1ccccc1 101051809 LPJIMKSTCPWMPF-HCBXYKGFSA-N 409.301 2.089 0 40 HEAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 104256343 UPVSXSVEHUTBTP-BTWZCHHXSA-N 422.547 2.423 0 40 HEAB COc1ccc([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)cc1OC 216385175 NDZSZCMPRQEACM-CQSZACIVSA-N 421.519 2.437 0 40 HEAB Cc1cccc(-c2noc(CN(C)S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)n2)c1 223777673 CMMRKVMUQRITEJ-UHFFFAOYSA-N 421.500 2.269 0 40 HEAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NC2CCN(C)CC2)cc1OC 224793838 LJAFJUHFTWGDLZ-JXAWBTAJSA-N 413.474 2.278 0 40 HEAB O=C1N(Cc2cccnc2)CCO[C@@]12CN(Cc1ccco1)C[C@H]2c1cccnc1 306142993 XQBGGIKSYJMMEF-JTHBVZDNSA-N 404.470 2.467 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1cccc(C(F)(F)F)c1 408663555 PYJMMTXHHDOTQF-BNBDDXAPSA-N 424.375 2.218 0 40 HEAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C 409170785 XGOIWGJYQCHNGG-NVXWUHKLSA-N 415.563 2.461 0 40 HEAB CN(C)c1ccc(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(F)c1 504474976 IEUSAYOOCFOLFP-UHFFFAOYSA-N 402.445 2.427 0 40 HEAB COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1ccc(-n2nnnc2C)cc1 524729881 MZOYLBUDHGTLRV-PZJWPPBQSA-N 412.538 2.324 0 40 HEAB biogenic O=C1CCc2cc(S(=O)(=O)N3CCC[C@H](Oc4ccncc4)C3)cc3c2N1CC3 575611987 HWRBINIOYALCEP-SFHVURJKSA-N 413.499 2.149 0 40 HEAB COC[C@@H]1CN(CC2CC2)C(=O)[C@H]2CCN(C(=O)Cc3ccc(F)cn3)CC[C@@H]12 585108760 ZJIAXXMBAFGYSS-VDGAXYAQSA-N 403.498 2.133 0 40 HEAB COCCOc1cc(CN(C)C[C@@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OC 585269617 BZZZAOMPBFNOFM-QFIPXVFZSA-N 419.497 2.328 0 40 HEAB Cn1cc(/C=C/C(=O)N2CCC[C@H](Cc3cnc(Nc4ccccn4)cn3)C2)cn1 585291453 PRZLSFJBJFOWBN-IWAYRVGRSA-N 403.490 2.843 0 40 HEAB CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCN(c3cccnc3)C(=O)C2)CC1 618257003 ONERNZJWYYSEFD-UHFFFAOYSA-N 402.495 2.294 0 40 HEAB O=C(Cc1ccc(F)cc1)O[C@H]1CO[C@@H]2[C@H](OC(=O)Cc3ccc(F)cc3)CO[C@H]12 1122864043 RKKXGEAPAXYWIY-GMQQQROESA-N 418.392 2.371 0 40 HEAB O=C(NCCO)C1CCN(C(=O)c2csc(Nc3cc(F)cc(F)c3)n2)CC1 1557729736 ONWGDFNQPQWIGQ-UHFFFAOYSA-N 410.446 2.126 0 40 HEAB O=C(CN1CCN(C(=O)NCC[C@H]2C[C@H]3CC[C@H]2O3)CC1)Nc1ccc(F)cc1 1673502672 FXSGIYHIGCMDEJ-KFKAGJAMSA-N 404.486 2.049 0 40 HEAB Brc1ccccc1CN1CCN(c2ccc(N3CCOCC3)nn2)CC1 1889130312 FXQFMHNTEIEWPX-UHFFFAOYSA-N 418.339 2.398 0 40 HEAB COc1ccc(C)cc1-n1nnnc1SCC(=O)NC(=O)NC1CCCCC1 3527573 JAGVGLJNXGAYNO-UHFFFAOYSA-N 404.496 2.230 0 40 HEAB Cc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(C)(=O)=O)cc1 4036207 NWWWGVHFRVGOLM-SFHVURJKSA-N 407.517 2.477 0 40 HEAB CCS(=O)(=O)Nc1ccc2c(c1)c(C(=O)OC(C)C)c(C)n2S(=O)(=O)CC 4411752 AWQZCLOQSLYGSA-UHFFFAOYSA-N 416.521 2.474 0 40 HEAB COC(=O)c1cc(NS(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)cc(C(=O)OC)c1 5523182 KBQMINQOJNDOPK-XOBRGWDASA-N 423.487 2.397 0 40 HEAB CCOC(=O)[C@@H](C(C)=O)C(NC(=O)c1cccnc1)(C(F)(F)F)C(F)(F)F 5598284 MVRKKFNBRPIEIB-SNVBAGLBSA-N 400.275 2.443 0 40 HEAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)NCc2ccccn2)c(Cl)c1 6326640 VUONQBPMJYLSOH-UHFFFAOYSA-N 411.911 2.365 0 40 HEAB Cc1noc(C)c1COC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 6588599 GFJDDDYJBJIILG-BETUJISGSA-N 408.476 2.446 0 40 HEAB CC1(C)Cc2c(sc3c2c(=O)n(CC(=O)O)c(=O)n3CCc2ccccc2)CO1 6670117 HZXJPCZAXIARTF-UHFFFAOYSA-N 414.483 2.403 0 40 HEAB CCc1ccc(NC(=O)Cn2c(=O)n(CCCOC)c(=O)c3sccc32)cc1 6679141 ONQRUOKQBZTVCL-UHFFFAOYSA-N 401.488 2.462 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)NCc2ccco2)c1 8156965 GJWDVNWUVAQVAM-UHFFFAOYSA-N 414.439 2.417 0 40 HEAB COCCCNC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 8221816 CUTAMFSVAZOMDY-INIZCTEOSA-N 406.504 2.258 0 40 HEAB O=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(c2ncccn2)CC1 8304210 PLQDPRTUIADVNE-UHFFFAOYSA-N 411.550 2.238 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 8312803 NHPSJIWJCZGJMZ-ZDUSSCGKSA-N 413.455 2.215 0 40 HEAB CC(C)Sc1nnc(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)s1 9052748 BGHBEVPQRVEBOV-UHFFFAOYSA-N 415.566 2.417 0 40 HEAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nnc(C)s3)n2C)cc1 9289732 WHGGRFCXNDGNIX-UHFFFAOYSA-N 417.520 2.195 0 40 HEAB CC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc3c(c1)NC(=O)[C@@H](C)S3)C2=O 9377310 YTWOFGKBGVXHRU-IOXDFOJHSA-N 402.476 2.265 0 40 HEAB CN1C(=O)[C@@]2(OCc3ccccc3N2C(=O)CSc2ncn[nH]2)c2ccccc21 10157795 MSPFWLHZZGNWJA-FQEVSTJZSA-N 407.455 2.290 0 40 HEAB CCc1nnc(NC(=O)C2(c3ccccc3)CCN(S(=O)(=O)CC)CC2)s1 12900190 JZOKWUGPEDETRA-UHFFFAOYSA-N 408.549 2.423 0 40 HEAB COc1ccccc1[C@@H](C)NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 13008590 IQYSOZAOJCDIJO-CQSZACIVSA-N 424.544 2.198 0 40 HEAB COc1ccc(CCNC(=O)[C@H](C)OC(=O)c2cccc(S(C)(=O)=O)c2)cc1 17056220 HYWAQWBPFYPIOY-AWEZNQCLSA-N 405.472 2.003 0 40 HEAB Cc1cc(C)n2nc(CC(=O)N3CCC[C@@H](c4nc(-c5cccnc5)no4)C3)nc2n1 19117367 QDRMYOLZTWDYEH-MRXNPFEDSA-N 418.461 2.135 0 40 HEAB Cc1ccc2c(c1)[C@@H](NC(=O)[C@H](C)N1C(=O)NC(C)(C)C1=O)CC1(CCOCC1)O2 19219312 ITDYCMSTRZPSIB-HOCLYGCPSA-N 415.490 2.203 0 40 HEAB CCOc1ccc(CN2CCc3nc(-c4cnccn4)[nH]c(=O)c3CC2)cc1OC 19533918 BESOCSHJVAAQQK-UHFFFAOYSA-N 407.474 2.235 0 40 HEAB Cn1cc(C(=O)N2CCC(c3ccc(C(=O)NC4CCCC4)cn3)CC2)ccc1=O 19705830 LGSRLECTSYKOMB-UHFFFAOYSA-N 408.502 2.473 0 40 HEAB COc1ccc(N2C(=O)C[C@H](NC3CCN(C(=O)c4cccs4)CC3)C2=O)cc1 20248948 YSVFEJRCUTXNEO-KRWDZBQOSA-N 413.499 2.283 0 40 HEAB Cc1cc(=O)oc2cc(OCC(=O)N3CCN(CCc4ccncc4)CC3)ccc12 20592216 AQJSYBUPJFSDGU-UHFFFAOYSA-N 407.470 2.262 0 40 HEAB biogenic COc1ccc(N2C[C@@H](NC(=O)N3CCN(Cc4ccccc4)CC3)CC2=O)cc1 22808044 WXRQTQBDGLLUDY-IBGZPJMESA-N 408.502 2.328 0 40 HEAB COc1ccc(OC)c(N2C[C@H](C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2=O)c1 23110916 MUKWCCKXWPRWBR-GFCCVEGCSA-N 411.414 2.026 0 40 HEAB CCN(C(=O)[C@@H](C)OC(=O)CN1C(=O)NC2(CCCCC2)C1=O)c1ccccc1 23653080 UTCAVWMBCGCKLB-OAHLLOKOSA-N 401.463 2.226 0 40 HEAB COc1ccc(CNC(=O)[C@H](C)OC(=O)c2nn(-c3ccccc3)c(C)cc2=O)cc1 25850934 MTNUZDFEWGOAGL-INIZCTEOSA-N 421.453 2.411 0 40 HEAB CCCS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)c1 29167206 OWQFJJQYIDVBAE-UHFFFAOYSA-N 411.505 2.462 0 40 HEAB Cc1cc(C)c(NC(=O)CN2CCN(S(=O)(=O)c3cccnc3)CC2)c(Cl)c1 31786647 WTQVFOHBEDIOOK-UHFFFAOYSA-N 422.938 2.297 0 40 HEAB O=C(CN1CCN(C(=O)c2cnn(-c3ccccc3)c2C2CC2)CC1)N1CCCC1 32240824 AJFWLGQZPOHZJU-UHFFFAOYSA-N 407.518 2.130 0 40 HEAB C[C@H](Sc1nnc2n(C)c(=O)c3ccccc3n12)C(=O)NCCc1cccs1 32824122 OJBGGGMWAMDMCQ-LBPRGKRZSA-N 413.528 2.482 0 40 HEAB C[C@H]1CN(Cc2ccc(CNC(=O)c3cnc4sccn4c3=O)cc2)C[C@@H](C)O1 32830659 RVNYSBFMEVJLKN-GASCZTMLSA-N 412.515 2.295 0 40 HEAB CN(Cc1cc(F)cc2c1OCOC2)C(=O)Cn1nc(-c2cccs2)oc1=O 32915996 AKRLYROKTHIZTM-UHFFFAOYSA-N 405.407 2.229 0 40 HEAB CCOC(=O)[C@H]1CCCN(C(=O)[C@@H](CCSC)NC(=O)COc2ccccc2)C1 33005258 HVEWZHXWVMABMF-FUHWJXTLSA-N 422.547 2.105 0 40 HEAB COC(=O)[C@@H](CC(C)C)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc2c(c1)OCO2 36595013 FHIWAZQJPMPGNS-BEFAXECRSA-N 414.462 2.383 0 40 HEAB biogenic COc1ccc(Cn2nccc2NC(=O)c2nn(C)c(=O)c3ccccc23)c(OC)c1 40013188 FNVZDLBQYQHOSA-UHFFFAOYSA-N 419.441 2.448 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCc2nc(NC(=O)c3ccco3)sc2C1 70638603 JUMINWGFUBRCPN-UHFFFAOYSA-N 408.461 2.340 0 40 HEAB NS(=O)(=O)c1cnc(N2CCO[C@H](c3ccc(Br)cc3)C2)s1 72073069 SAPJAMHKEPUURL-NSHDSACASA-N 404.311 2.131 0 40 HEAB CC(C)[C@H](C(=O)OCC(=O)N(C)CC(=O)Nc1ccccc1Cl)N1CCCC1 72294126 PSUDCEATUMQCJB-LJQANCHMSA-N 409.914 2.401 0 40 HEAB C[C@@](NCC(=O)N1c2ccccc2NC(=O)C12CCCC2)(C(N)=O)c1ccccc1 84656413 BEWRKUCXQMUDNI-QFIPXVFZSA-N 406.486 2.275 0 40 HEAB COc1ccc(S(=O)(=O)Nc2cc(C)ccn2)c(NS(=O)(=O)C(F)F)c1 89701854 QIEACNYSTLBQQQ-UHFFFAOYSA-N 407.420 2.164 0 40 HEAB CCN1CC[C@]2(CN(c3ncccn3)CC23CCN(C(=O)c2ccco2)CC3)C1=O 96036442 CDHLDIWXMRCQLT-QFIPXVFZSA-N 409.490 2.051 0 40 HEAB Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)no1 102539738 WFTOSTTZWIBNDM-KODHJQJWSA-N 423.425 2.314 0 40 HEAB CC(C)OCCCNS(=O)(=O)c1cc(C(=O)O)ccc1NC[C@@H]1CCCO1 217512676 PHYGFPVXACOECW-HNNXBMFYSA-N 400.497 2.069 0 40 HEAB COc1cccc(OCCNC(=O)[C@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)c1 224006222 SLPODPCVLMONNM-AWEZNQCLSA-N 410.467 2.184 0 40 HEAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1 224191490 DSFJQJMGQXKZEQ-UHFFFAOYSA-N 411.911 2.391 0 40 HEAB Cc1cccc(OCC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c1C 224263115 YZINOEAPVXCLBU-UHFFFAOYSA-N 406.504 2.128 0 40 HEAB Cn1nc(-c2cnccn2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 253472291 LFYZKMADOHTBOF-UHFFFAOYSA-N 413.381 2.254 0 40 HEAB Cc1cc(C(=O)N2CCC[C@@](O)(CN(C)Cc3ccc(F)cc3)CC2)nc(O)n1 257252595 JVIIVFKXJDFWQT-NRFANRHFSA-N 402.470 2.119 0 40 HEAB CC(=O)N1CCN([C@@H]2CCCC[C@@H](NC(=O)c3cc(C(C)C)ccc3O)[C@H]2O)CC1 257263579 LQQKTIWITGLPNG-KCZVDYSFSA-N 417.550 2.082 0 40 HEAB Cn1cnc([C@H]2CN(C(=O)c3ccco3)C[C@]23CCN(Cc2cccnc2)C3=O)c1 306135323 ONNPJWYJHCLOOH-VGOFRKELSA-N 405.458 2.067 0 40 HEAB Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3c(C)cccc3C)CC2=O)c1 408650052 AHLXXAXEXCVBMK-GOSISDBHSA-N 423.469 2.287 0 40 HEAB COc1cc2c(cc1OC)[C@H](NC(=O)C[C@@H]1NC(=O)N(c3ccccc3)C1=O)CC2 524734535 PFOJNAOGDLWYSW-SJORKVTESA-N 409.442 2.322 0 40 HEAB Cc1ccc(CNC[C@@]2(O)CN(C(=O)Cc3ccc(Cl)cc3)CC[C@@H]2O)cc1 585283228 DONLRVWYYZRLCT-RBBKRZOGSA-N 402.922 2.305 0 40 HEAB O=C(NCc1ccc(F)cc1F)[C@H]1C[C@@]2(CO1)CN(Cc1nccs1)CCO2 2056226268 OFKKEOSNOKWZBC-APWZRJJASA-N 409.458 2.098 0 40 HEAB Cc1cc(C)c(NC(=O)CNC(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)c(C)c1 4475749 GNEMXPNFEYFXSI-HSZRJFAPSA-N 422.485 2.134 0 40 HEAB CCOc1ccc(N([C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 4501590 GIPNFNOHHRCMER-AWEZNQCLSA-N 420.487 2.285 0 40 HEAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)N1CCc2ccccc2C1 6384608 YAGZYADVBDJYBE-HNNXBMFYSA-N 416.499 2.067 0 40 HEAB COc1cc2nc(CSc3nnc(C(F)(F)F)n3C)[nH]c(=O)c2cc1OC 6465654 SUIJFNXOSMWRGL-UHFFFAOYSA-N 401.370 2.380 0 40 HEAB Cc1csc(CC(=O)N2CCN(C(=O)N[C@@H]3CCOc4ccccc43)CC2)n1 9216660 MBVLSWKQNVWMCX-MRXNPFEDSA-N 400.504 2.372 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccccc2)c1 9807364 DEBBCRHELAUISJ-SFHVURJKSA-N 415.515 2.211 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2nnnc2N1 10232046 SHXFSMXZCIDXLE-MRXNPFEDSA-N 424.348 2.045 0 40 HEAB Cc1csc(NC(=O)CSc2nc(=O)n(C[C@H]3CCCO3)c3c2CCC3)n1 10255345 DZVCQEBLDOIZAN-GFCCVEGCSA-N 406.533 2.407 0 40 HEAB CCCn1c(=O)n(CC(=O)c2ccc(F)cc2)c2c(C(N)=O)nc(-c3ccco3)nc21 12236971 UWSVHVUHOHDDAT-UHFFFAOYSA-N 423.404 2.384 0 40 HEAB COC(=O)Nc1nc(CC(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cs1 12440415 JTORRHUNFYPEBP-UHFFFAOYSA-N 402.476 2.415 0 40 HEAB COc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1S(=O)(=O)N(C)C 12814594 QZZXSNIRRZAEJH-UHFFFAOYSA-N 401.488 2.399 0 40 HEAB NC(=O)CCc1nn(CN2CCc3ccccc3C2)c(=S)n1C[C@H]1CCCO1 12820052 CDMUFJRQBFISFF-QGZVFWFLSA-N 401.536 2.027 0 40 HEAB O=C(Nc1ccccc1)[C@H]1[C@H]2C=C[C@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@H]13)O2 12894595 NLDQLSMOJYDIMK-XDTJVVMOSA-N 404.422 2.336 0 40 HEAB biogenic C[C@H](C(=O)N1CCCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 14118197 LTIPFNPCBFVUBG-GOSISDBHSA-N 419.591 2.273 0 40 HEAB O=C(NC1CC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 16015205 BNYUEVGADQWPGI-CQSZACIVSA-N 421.453 2.342 0 40 HEAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)NC[C@@H]1COc2ccccc2O1 16699017 AUAHBVQNGCBQOO-VQIMIIECSA-N 407.474 2.216 0 40 HEAB CCCCCCN1C(=O)[C@@H]([C@@H]2OC(=O)c3c2ccc(OC)c3OC)C(=O)N=C1O 17112434 PKCLLYZKWMXFRS-LSDHHAIUSA-N 404.419 2.395 0 40 HEAB biogenic COCC(=O)N1CCO[C@](Cc2ccccc2-c2ccc(F)cc2)(C(=O)N(C)C)C1 19580656 PYNMSPAZLDZNBR-QHCPKHFHSA-N 414.477 2.367 0 40 HEAB COc1ccc([C@H]2c3nc[nH]c3CCN2C(=O)c2nc3ccccc3n(C)c2=O)cc1 19666412 CGBBHGWHAZCEGR-NRFANRHFSA-N 415.453 2.453 0 40 HEAB COc1ccc([C@@H]2c3nc[nH]c3CCN2C(=O)c2nc3ccccc3n(C)c2=O)cc1 19666415 CGBBHGWHAZCEGR-OAQYLSRUSA-N 415.453 2.453 0 40 HEAB COc1ccc(Cl)cc1C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 22227079 FXIJZCQYGJUARR-UHFFFAOYSA-N 424.906 2.300 0 40 HEAB CCOC(=O)c1sc2nc(CN3CCN(c4ccccn4)CC3)[nH]c(=O)c2c1C 23409589 ZSUSQSYUAADHPC-UHFFFAOYSA-N 413.503 2.187 0 40 HEAB CC(C)N(Cc1ccccc1)C(=O)COC(=O)CN1C(=O)NC2(CCCCC2)C1=O 23652963 XKVACECRITVXGZ-UHFFFAOYSA-N 415.490 2.222 0 40 HEAB CCc1ccc(C(=O)N2CCN(C(=O)Cn3c(=O)n(CC)c4ccccc43)CC2)cc1 25468710 XAVXYGSDAGMBNA-UHFFFAOYSA-N 420.513 2.370 0 40 HEAB CC[C@H](CNC(=O)C1CCN(S(=O)(=O)CC)CC1)N1CCc2ccccc2C1 32446656 WMZHAQJAOUDGBH-HXUWFJFHSA-N 407.580 2.001 0 40 HEAB COc1ccccc1OC[C@@H](O)CN(Cc1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 32624130 KNFGYYJABSGTQK-UXHICEINSA-N 419.543 2.433 0 40 HEAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)NCc2ccc(C(=O)N(C)C)cc2)no1 32905506 JRFFMQFIYRKHNF-CYBMUJFWSA-N 404.492 2.061 0 40 HEAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 32988035 WGGHPZBVMAGGBG-CHWSQXEVSA-N 410.879 2.023 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1 34886427 NYBAFHWXERKYMP-UHFFFAOYSA-N 407.474 2.479 0 40 HEAB CCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N2CCC[C@H](c4nc5ccccc5[nH]4)C2)[C@@H]3C1=O 36748621 JKWXVMKJMKVUDX-BPJJUHQGSA-N 406.486 2.071 0 40 HEAB COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(-c3nnc(C)o3)cc2)N(C)C)cc1 44901229 PDOSIMRWWXJAIC-LJQANCHMSA-N 423.473 2.411 0 40 HEAB O=C(NCCN1CCN(c2ccc(F)cc2)CC1)[C@@H]1CC(=O)N(c2ccccc2)C1 56997282 WKKKGFIHHQGZGC-GOSISDBHSA-N 410.493 2.117 0 40 HEAB COc1cccc([C@@H](NC(=O)N2CCN(C[C@@H]3CCCO3)CC2)c2nccn2C)c1 59291607 ZRPRQGJSHJZLTK-VQTJNVASSA-N 413.522 2.024 0 40 HEAB COc1ccc(OC)c(CN(C)S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)c1 63764949 KPPSRJQEDPHVOY-UHFFFAOYSA-N 404.488 2.434 0 40 HEAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CC(OCCCc3ccccc3)C1)C2=O 72312722 KKZJBOJTMSUGNJ-GAJHUEQPSA-N 413.518 2.347 0 40 HEAB C[C@@H](C(=O)NCc1cccs1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2 72326825 RZCDDEARXHZCNH-LHSJRXKWSA-N 412.515 2.317 0 40 HEAB C[C@@H]1CN(c2nc(O)c3c(n2)CN(Cc2ccc4nccnc4c2)CC3)C[C@@H](C)O1 72347313 NJBMACVVIPFHMH-HUUCEWRRSA-N 406.490 2.297 0 40 HEAB O=C(NCc1cccc2c1OCO2)[C@@H]1CS[C@H](Cc2ccccc2F)C(=O)N1 84502425 BCQPATILAPZAAX-DOTOQJQBSA-N 402.447 2.014 0 40 HEAB Cc1cc(C)n2nc(CC(=O)N3CC[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)nc2n1 89595965 BRGLMGZPJYQSAS-CVEARBPZSA-N 414.510 2.284 0 40 HEAB COc1ccc(CN2C[C@H]3CCN(C(=O)c4cccnc4)CC[C@H]3S2(=O)=O)cc1 96145394 MBOXSXZYUGOPMK-UYAOXDASSA-N 415.515 2.157 0 40 HEAB COc1cccc(N2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c1 100203905 GMNXXRIOIFEQEK-CROMWVBPSA-N 403.438 2.126 0 40 HEAB CCC(=O)N1CCC(c2cc3nc4c(c(O)n3n2)CN(C(=O)C2CCC2)CC4)CC1 100729269 RIBCHWVBDDODBP-UHFFFAOYSA-N 411.506 2.236 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)NCCOc2ccc(C)cc2)Oc2ccccc21 218789798 WRMXHVQJMPBYFO-LJQANCHMSA-N 404.488 2.107 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(N2CCCC2=O)cc1 219200545 WLSRZETYNZLNCN-UHFFFAOYSA-N 413.499 2.267 0 40 HEAB O=S(=O)(NCc1ccnc(N2CCOCC2)n1)c1ccc(Cl)c(Cl)c1 224222146 VNUFCTXWMWOHJW-UHFFFAOYSA-N 403.291 2.099 0 40 HEAB COc1ccc(OC[C@H](C)NC(=O)[C@H](c2ccccc2)N(C)S(C)(=O)=O)cc1 260772354 XFKQVJCOIDQWMG-KXBFYZLASA-N 406.504 2.211 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCCOc1cccc(C)c1C)O2 260926680 JHRHSGXUCGHHRE-HXUWFJFHSA-N 418.515 2.334 0 40 HEAB Cc1cncc(C(=O)N2C[C@H]3Cc4nnc(C(=O)Nc5ccccc5)n4C[C@@H]3C2)c1 306126638 FAQTXXFCWXOPKV-SJORKVTESA-N 402.458 2.178 0 40 HEAB O=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)NC[C@@H]1CCCO1 2719949 SGQCUSQOARMTKG-AWEZNQCLSA-N 421.519 2.407 0 40 HEAB CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1 3284706 PXLJASUUYAEGMN-MRXNPFEDSA-N 422.528 2.497 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)N(C)CC(=O)Nc1ccc(F)cc1 3437279 JFKGGSLOQPSCGM-IBGZPJMESA-N 421.494 2.226 0 40 HEAB CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)N[C@H]1c1ccccc1 4195135 UUWZOQXUWZGPCZ-SFHVURJKSA-N 400.456 2.332 0 40 HEAB Cc1cc(C)c(NC(=O)CNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c(C)c1 4469396 PQIUCIFYZAQPGI-UHFFFAOYSA-N 414.506 2.311 0 40 HEAB COc1ccc(CCNC(=O)[C@H]2CCCN(c3c4c(nc5ncnn35)CCC4)C2)cc1 4898195 PNCSKCCHYBOKBZ-KRWDZBQOSA-N 420.517 2.197 0 40 HEAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1nc2ccccc2c(=O)[nH]1 5355074 BGIQWHNWFBMVDE-LBPRGKRZSA-N 401.444 2.091 0 40 HEAB CCOC(CNC(=O)C(=O)Nc1ccc2c(c1)N(C(=O)C(C)C)CCC2)OCC 5442198 QMHGRYLAXBLJLQ-UHFFFAOYSA-N 405.495 2.076 0 40 HEAB NC(=O)c1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 7769792 CUEQIFJYRPORGR-UHFFFAOYSA-N 401.488 2.141 0 40 HEAB CC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2nnc(C)s2)cc1 8474460 BUDGVDWJVMPMPJ-UHFFFAOYSA-N 404.448 2.340 0 40 HEAB CCCNC(=O)[C@@H](C)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9834069 JLPWOGNDVMGRAB-CYBMUJFWSA-N 415.943 2.159 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(C=O)CC3)c2C)cc1 10112088 PXMZJCROQRFOEE-UHFFFAOYSA-N 401.488 2.018 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2cnccn2)NC(=O)N[C@H]1c1ccc(Cl)cc1 11150205 YSADPWPPHFTJHS-INIZCTEOSA-N 416.821 2.158 0 40 HEAB CC(=O)N[C@H]1[C@@H](Oc2ccccc2Cl)O[C@H]2CO[C@H](c3ccco3)O[C@H]2[C@@H]1O 11859895 IOTAOIMWBQMEAL-IDOBQSHNSA-N 409.822 2.017 0 40 HEAB CCCn1ncc(C(=O)N2C[C@H]3CCc4c(nc(N5CCCC5)[nH]c4=O)[C@H]3C2)c1C 12120100 KNUCNMTWCXVZGQ-QAPCUYQASA-N 410.522 2.087 0 40 HEAB COc1ccc(CN2CCN(c3ccccc3[C@@H](O)c3nccn3C)CC2)cc1CO 12143367 CUXDTVODOBQTPJ-HSZRJFAPSA-N 422.529 2.325 0 40 HEAB Cc1nccn1CC1(O)CCN(C(=O)[C@H]2CCCN2Cc2cccc(F)c2)CC1 12143539 FQZQWPYDELUREZ-HXUWFJFHSA-N 400.498 2.349 0 40 HEAB COc1ccc(C(=O)N2CCc3c(nc(C)[nH]c3=O)C2)cc1Cn1nc(C)cc1C 12155829 REBJNCCKCFDXCU-UHFFFAOYSA-N 407.474 2.147 0 40 HEAB CC[C@@H](C)n1nccc1NC(=O)[C@@H](C)OC(=O)[C@@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 12796449 WMEORZGEPKWLMZ-QCODTGAPSA-N 416.478 2.064 0 40 HEAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCCN2CCCC2=O)c1 12875985 CBZJLJIQPGRVOA-UHFFFAOYSA-N 415.515 2.254 0 40 HEAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 14267658 WZTSMMMRNVXKFS-LBPRGKRZSA-N 418.450 2.035 0 40 HEAB CN(CCCNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccccc1 14597736 KWRBZQFWDJLJEE-QGZVFWFLSA-N 409.486 2.453 0 40 HEAB COc1ccc(NC(=O)CSc2nnc3nc(O)c(C(C)(C)C)nn23)cc1OC 15882094 PUNUPGPJDNVKLF-UHFFFAOYSA-N 418.479 2.270 0 40 HEAB CCOc1ccccc1NC(=O)Cn1nc2[nH]c(=O)c(C(C)(C)C)nn2c1=S 16778155 AIYKWDGBPZRTQN-UHFFFAOYSA-N 402.480 2.283 0 40 HEAB COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)cc1OC 16965171 MKMIUQHVQLTXQM-UHFFFAOYSA-N 424.544 2.149 0 40 HEAB CC1=C(C)C[C@H](C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)[C@@H](C(=O)O)C1 17089281 KALWCNXWNQMLDY-GJZGRUSLSA-N 412.533 2.028 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2ccc(OCc3cscn3)cc2)NC(=O)NC1 18346193 BVKCZNCKAZVUFX-UHFFFAOYSA-N 417.443 2.009 0 40 HEAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)CN3CCOCC3)CC1)N2 19128735 JJLHCEHBAAFDAC-JKSUJKDBSA-N 415.460 2.050 0 40 HEAB O=C([C@H]1CC(=O)N(c2ccccc2F)C1)N1CCC[C@@H](c2n[nH]c3nccnc23)C1 19349847 AFEBRIRWXVXSBT-KGLIPLIRSA-N 408.437 2.251 0 40 HEAB CN1C[C@@H](C(=O)N2CCO[C@@H](c3nc(-c4cccc(C(F)(F)F)c4)no3)C2)CC1=O 19587327 UYZRHNQWAFLQRV-GXTWGEPZSA-N 424.379 2.134 0 40 HEAB CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(CC)CC1 20462550 KCLLBYJMUMSSKP-UHFFFAOYSA-N 402.495 2.319 0 40 HEAB CCCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)NCCN3CCOCC3)ccc12 20533573 VDAWWRNMLHUJBG-INIZCTEOSA-N 402.491 2.270 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@H](c2cccn2C)N2CCOCC2)cc1Cl 21156516 PPPZWHIMZZLWNV-GOSISDBHSA-N 404.898 2.115 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@@H](c2cccn2C)N2CCOCC2)cc1Cl 21156520 PPPZWHIMZZLWNV-SFHVURJKSA-N 404.898 2.115 0 40 HEAB CCc1ccc([C@@H](CNC(=O)Cn2c(=O)n(CC)c(=O)c3ccccc32)N(C)C)cc1 22684322 IFHGYIKAIIQNAO-OAQYLSRUSA-N 422.529 2.165 0 40 HEAB COc1ccc(C(=O)NCC(=O)N2CCC([C@H](O)c3ccccc3)CC2)cc1OC 23384987 FYHIRUZSYWUKSK-JOCHJYFZSA-N 412.486 2.406 0 40 HEAB CN(C)S(=O)(=O)N1CCN(C(=O)c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)CC1 25204568 YYWYRUXXWDHTSG-OAHLLOKOSA-N 413.609 2.463 0 40 HEAB Cc1cc(C)n2nc(C(=O)NC[C@H](c3ccccc3Cl)N3CCOCC3)nc2n1 32375600 YYUFXZDQMCKJKS-QGZVFWFLSA-N 414.897 2.198 0 40 HEAB COC(=O)c1cccc2c1CCCN2S(=O)(=O)c1ccc(CNC(C)=O)s1 32899963 NJIQTFGYRHRCIP-UHFFFAOYSA-N 408.501 2.312 0 40 HEAB COC(=O)C[C@H](NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1cccs1 36393845 LAZZECYTMCOJHC-HNNXBMFYSA-N 422.528 2.495 0 40 HEAB CCN1CCN(C(=O)c2nnc3c(-c4ccc(F)cc4)c(COC)nn3c2C)CC1 39963934 JGGSVICBYJDHPK-UHFFFAOYSA-N 412.469 2.163 0 40 HEAB COc1ccc2cnn(CC(=O)c3ccc4c(c3)CCN4C(C)=O)c(=O)c2c1OC 40268020 DUAYLROFFGFCJU-UHFFFAOYSA-N 407.426 2.206 0 40 HEAB O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1ccc([N+](=O)[O-])cc1Cl 43739205 RZOVXRSJTFSUCZ-UHFFFAOYSA-N 402.750 2.280 0 40 HEAB Cc1ccc(OC[C@H](C)NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 44853027 RYPSZWVYQQBODF-OXJNMPFZSA-N 418.515 2.496 0 40 HEAB COc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)cc(OC)c1OC 56290891 LZOGHUWLMWAXFV-UHFFFAOYSA-N 413.474 2.352 0 40 HEAB O=C(Cn1cc(S(=O)(=O)N2CCCCCC2)ccc1=O)Nc1ccc(F)cc1 65237469 RAGDDNDTZZRCTK-UHFFFAOYSA-N 407.467 2.191 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@H](O)c2ccc(C(F)(F)F)cc2)cc1 70640053 OJYVEVDQUSWFEY-INIZCTEOSA-N 416.421 2.419 0 40 HEAB O[C@H](COc1cccc2ccccc12)Cn1cnc2c(N3CCOCC3)ncnc21 89873256 QOLYGVCAZQDECA-KRWDZBQOSA-N 405.458 2.256 0 40 HEAB COc1ccc([C@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 113956681 CNPLNJJXOYUDMY-HNNXBMFYSA-N 404.488 2.207 0 40 HEAB CCS(=O)(=O)N(C)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225959365 QEGFXQZILSKLKD-UHFFFAOYSA-N 415.559 2.202 0 40 HEAB CCOC(=O)[C@]1(N)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242688650 VVWRGOMRMBBQDZ-SCTDSRPQSA-N 423.874 2.269 0 40 HEAB O=c1c(=O)n2c(nn1Cc1ccc(F)cc1)C[C@@]1(CCN(Cc3ccsc3)C1)C2 306125014 CEOSVTGCFICQFK-OAQYLSRUSA-N 412.490 2.102 0 40 HEAB O=c1c(=O)n2c(nn1Cc1cccs1)[C@]1(CCN(Cc3ccccc3F)C1)CC2 306130331 JCUQHNBMVVFXIC-OAQYLSRUSA-N 412.490 2.201 0 40 HEAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408653733 FPCJFKAAVVTYCN-BIEQGAHLSA-N 424.497 2.489 0 40 HEAB CCc1ccc([C@H]2COCCN2C(=O)c2nc3ncc(Br)cn3n2)o1 522904940 ZVFTYFMPVJTDFE-GFCCVEGCSA-N 406.240 2.256 0 40 HEAB O=c1c(=O)n(-c2ccc(F)cc2)ccn1Cc1cn(Cc2cc(F)cc(F)c2)nn1 1775968705 LNNHXTKMQMBCPQ-UHFFFAOYSA-N 413.359 2.105 0 40 HEAB CCc1nc(N2C[C@@H]3CN(C(=O)c4cnc5ccccc5n4)C[C@H]3C2)nc(O)c1F 1888920879 YEOCGXAVBAOPHC-STQMWFEESA-N 408.437 2.035 0 40 HEAB Brc1cccc(CN2CCN(c3nccc(N4CCOCC4)n3)CC2)c1 1889130552 HEKFVXRJEFJBEX-UHFFFAOYSA-N 418.339 2.398 0 40 HEAB O=C(NCc1ccccc1)[C@@H]1C[C@]2(CO1)CN(c1cc(C(F)(F)F)ncn1)CCO2 2056225976 GXIWDYJYWODFHV-HNAYVOBHSA-N 422.407 2.176 0 40 HEAB COCCn1c(SCC(=O)N2CCOCC2)nnc1-c1c[nH]c2ccccc12 4138646 MFCYHGYPVKEKGF-UHFFFAOYSA-N 401.492 2.024 0 40 HEAB CCOC(=O)C(C(=O)OCC)C(c1cccs1)C(C(=O)OCC)C(=O)OCC 4289157 NCTCUJPYKLGLLO-UHFFFAOYSA-N 414.476 2.317 0 40 HEAB O=C(NN1C[C@H](C(=O)OCC(=O)c2cccs2)CC1=O)c1ccc(Cl)cc1 4555531 IJAOMHOYUCDMLJ-GFCCVEGCSA-N 406.847 2.321 0 40 HEAB O=C(NC1CCN([C@@H]2CC(=O)N(c3ccccc3F)C2=O)CC1)c1ccc(F)cc1 4785281 PABZVRVGWCSMBY-LJQANCHMSA-N 413.424 2.491 0 40 HEAB Cc1sc2ncn(CC(=O)OCC(=O)NCc3ccc(F)cc3)c(=O)c2c1C 4898684 QDTAHMKEVNOZLU-UHFFFAOYSA-N 403.435 2.074 0 40 HEAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1 4943993 DQIALBJPAMEBDU-UHFFFAOYSA-N 420.487 2.472 0 40 HEAB CCc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2=O)cc1 6081882 WNEZGSWZTSOBEV-WMLDXEAASA-N 423.469 2.271 0 40 HEAB CCOCCCNC(=O)NC(=O)CSc1ncnc2c1cnn2-c1ccccc1 6580898 IJRSWYISNLJVFB-UHFFFAOYSA-N 414.491 2.160 0 40 HEAB CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nncn2-c2ccccc2)c1 6594227 ZTVBNKPBSFCTEH-UHFFFAOYSA-N 417.516 2.248 0 40 HEAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnnn1Cc1cccs1 8391625 CZBOJUMSTMUQJH-CYBMUJFWSA-N 417.516 2.173 0 40 HEAB COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)NC(C)C 8475933 MNZGUCMBFRXPQI-UHFFFAOYSA-N 406.460 2.041 0 40 HEAB O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)Nc1ccccc1F 11613192 VGSPEEQIWXTZGC-UHFFFAOYSA-N 410.430 2.446 0 40 HEAB CCN(C(=O)[C@H](C)Nc1ccc(OCC(F)(F)F)cc1)[C@@H]1CCS(=O)(=O)C1 11715047 AQTASNLCZLDEGX-GXTWGEPZSA-N 408.442 2.464 0 40 HEAB O=C(Cc1ccc(F)cc1)NCCn1ncc2c(=O)n(Cc3ccc(F)cc3)cnc21 12071755 CMHYJYMPOJUCLB-UHFFFAOYSA-N 423.423 2.278 0 40 HEAB CC[C@H]1CCCCN1CC(=O)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1 12187054 SGICJFQFSNVWCW-SFHVURJKSA-N 412.534 2.015 0 40 HEAB CCN(CC(=O)N(CCC(N)=O)Cc1ccccc1)C[C@H]1COc2ccccc2O1 12996278 XCIKXKOFTQAWEF-IBGZPJMESA-N 411.502 2.053 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc3ccccn23)cc1NC(C)=O 15360189 IAELOTGEOMDUMP-INIZCTEOSA-N 415.475 2.222 0 40 HEAB COc1ccc(NC(=O)NC(=O)CN2CCN(c3ccc(C(C)=O)cc3)CC2)cc1 16553640 OGBWCUCRHXVBBE-UHFFFAOYSA-N 410.474 2.368 0 40 HEAB Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCCC2)cn1 18962693 PEKNWEVMJSZZMX-AWEZNQCLSA-N 423.564 2.336 0 40 HEAB CCN1C[C@H](C(=O)N2CC[C@@H](c3cc4nc(C)cc(C(F)(F)F)n4n3)C2)CC1=O 19526856 RITJPSQYHJHUQM-CHWSQXEVSA-N 409.412 2.241 0 40 HEAB COCc1ccc(C(=O)N2CCC[C@H](c3cc4nc(N(C)C)ncc4c(=O)[nH]3)C2)o1 19585678 FADZZHMXUSMIBB-ZDUSSCGKSA-N 411.462 2.143 0 40 HEAB CNC(=O)c1cnc(C)nc1CCNC(=O)[C@H](c1ccccc1)N1CCC(C)CC1 19697295 OAIAZZRIGYGRME-NRFANRHFSA-N 409.534 2.277 0 40 HEAB CCc1nnsc1C(=O)NCC[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CCO1 19712093 LCBRNSFPAKUEFR-HIFRSBDPSA-N 409.533 2.242 0 40 HEAB COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(C)cc3)c(=O)n12 20357382 RZFNMCMSRNUQJA-SQWKQDNASA-N 420.490 2.167 0 40 HEAB Cc1c(Br)c(=O)oc2c(C)c(OCC(=O)N3CCN(C)CC3)ccc12 20412129 LJSSYXJQFATZCS-UHFFFAOYSA-N 409.280 2.325 0 40 HEAB CN(C)[C@H](CNC(=O)c1ccc(CCNS(C)(=O)=O)s1)c1cccc(F)c1 22682539 KNMYVSLGRAAVRE-MRXNPFEDSA-N 413.540 2.012 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1 23134037 RHZBJFREYWQCBQ-UHFFFAOYSA-N 416.547 2.006 0 40 HEAB Cc1cccn2c(=O)cc(CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)nc12 23674364 FQCKCELUUXSYQS-OQLLNIDSSA-N 424.526 2.121 0 40 HEAB COc1ccc2c(c1)CCCN2C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 27064165 IKBIVBRCAXYSKR-QHCPKHFHSA-N 405.454 2.368 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)NCCC(=O)Nc3nc(C)c(C)s3)CC2=O)cc1 32091528 SWGGWIUNAVGXLF-AWEZNQCLSA-N 416.503 2.266 0 40 HEAB COc1cc(/C=C2/C(=O)NC(=O)N=C2O)ccc1OCC(=O)Nc1ccc(F)cc1 33621513 GWLMUIWNJMHNPG-UHFFFAOYSA-N 413.361 2.442 0 40 HEAB O=C(CN1CCN(C(=O)c2cccs2)CC1)Nc1ccc(N2CCCC2=O)cc1 35362650 CQPHCTCJSUZUHJ-UHFFFAOYSA-N 412.515 2.271 0 40 HEAB Cc1ccccc1OCCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 38292012 RPFHRLFIZGSXIB-UHFFFAOYSA-N 418.515 2.152 0 40 HEAB CS(=O)(=O)NC[C@@H]1CCCN(C(=O)Cc2csc(Cc3ccccc3)n2)C1 48276886 WQTUWSYVDQJKAD-INIZCTEOSA-N 407.561 2.064 0 40 HEAB COC(=O)c1ccc(C)c(NC(=O)CCc2c(C)nc3c(C(N)=O)cnn3c2C)c1 59020790 SXQOLTRLHDZRDU-UHFFFAOYSA-N 409.446 2.111 0 40 HEAB COC(=O)c1cc(S(=O)(=O)N(C)CCc2ccccn2)ccc1Br 59853144 AJHWHGNWYMMJRA-UHFFFAOYSA-N 413.293 2.494 0 40 HEAB Cn1nc(C(C)(C)C)cc1C(=O)N1CCC2(CC1)C[C@@](O)(c1nccs1)CO2 72335657 SSKPQLOKBNQWRU-FQEVSTJZSA-N 404.536 2.457 0 40 HEAB NC(=O)[C@@]1(Cc2ccc(-c3ccc(F)cc3)cc2)CN(C(=O)[C@@H]2CCCO2)CCO1 72389287 IUJNVTGRAXRHKB-NZQKXSOJSA-N 412.461 2.297 0 40 HEAB CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(OCC(N)=O)cc1 79190616 ZQWZZZWAKCZION-PXNSSMCTSA-N 409.394 2.113 0 40 HEAB biogenic CC(C)[C@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)NC[C@H]1CCCO1 95476148 XHUCONGTXLYVJW-MOPGFXCFSA-N 422.957 2.491 0 40 HEAB Cc1nc(CN2CCN(C)C3(CCN(C(=O)c4ccsc4)CC3)C2=O)cs1 96077177 FCQATFMDKSMUPB-UHFFFAOYSA-N 404.561 2.462 0 40 HEAB CCCc1cc(N2CCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)nc(C)n1 100211123 SKXFZWDDWGEDLR-LJQANCHMSA-N 411.481 2.331 0 40 HEAB CCOC(=O)C1=NN(c2ccc(OC)cc2)[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 100935204 GTCNFIYRHSJUQB-PKOBYXMFSA-N 423.425 2.001 0 40 HEAB O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)N1CCC[C@@H](c2nnc3ccccn23)C1 101859968 VFANGTIDDXJRNJ-ZACQAIPSSA-N 409.490 2.001 0 40 HEAB Cc1cccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c1 225125169 OHYBDVQZVHDEJA-UHFFFAOYSA-N 418.500 2.456 0 40 HEAB Cc1nn(C)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)CC1 248097303 DEEUXOJPJHTTDQ-IKICRFKJSA-N 408.568 2.070 0 40 HEAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CC[C@]3(CCC2=O)CNC(=O)c2ccccc2O3)C1 253602469 ORAFYHPHXQPOQB-SEPYTNNBSA-N 413.518 2.065 0 40 HEAB CC(C)NC(=O)N1CC[C@]2(CCn3cc(C(=O)N(C)C4CCCCC4)c(=O)nc32)C1 306128789 HKNYISSRSYPNHB-JOCHJYFZSA-N 415.538 2.113 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NC[C@H]2CCCO2)C1 408588340 FQSWFNDZUOFYSM-DZGCQCFKSA-N 416.927 2.045 0 40 HEAB O=C(c1ccc(I)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 408621147 LEVBIEFXSVAUJK-GXYBRJDSSA-N 419.218 2.485 0 40 HEAB Cc1ccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408657397 JWCCGJIPTUQPSI-TYIJSKFUSA-N 410.470 2.308 0 40 HEAB COC(=O)COc1ccccc1/C=C1/NC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O 409016787 JBDXYYHKWIRUCH-GZTJUZNOSA-N 423.425 2.078 0 40 HEAB Brc1ccccc1CN1CCN(c2cc(N3CCOCC3)ncn2)CC1 606454642 RTIUWKJGKTZPRY-UHFFFAOYSA-N 418.339 2.398 0 40 HEAB CCOC(=O)Cc1cnc(N(C)C(=O)c2ccc3c(c2)NC(=O)[C@H](C)N3C)s1 1525310746 MRAIBUDOKMSQLO-NSHDSACASA-N 402.476 2.302 0 40 HEAB Cc1nc(CN2CC3(CCN(C(=O)c4csc(C)n4)CC3)OCC2=O)cs1 1565547409 PHLDKEQIKLLVHM-UHFFFAOYSA-N 406.533 2.250 0 40 HEAB CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)Oc1cccc2ccccc12 850071 HGOUVOSFHIOJCN-HNNXBMFYSA-N 412.471 2.086 0 40 HEAB Cc1nc(SCC(=O)NCCN2C(=O)CSC2=O)c2c3c(sc2n1)CCC3 2624170 PJFKVBRDLGIDBI-UHFFFAOYSA-N 422.557 2.392 0 40 HEAB CCSc1nnc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)s1 3009777 YRHNPRMWPRQSAB-UHFFFAOYSA-N 402.552 2.318 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 3882057 PLBHSZGDDKCEHR-DWTQIHMBSA-N 416.514 2.374 0 40 HEAB Cc1ccccc1Cn1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O 4250720 QXXZLTYSYWGWJC-UHFFFAOYSA-N 403.442 2.456 0 40 HEAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1 4553980 PMRQOIAGSMDMNF-SFHVURJKSA-N 415.515 2.375 0 40 HEAB Cc1ccc(S(=O)(=O)NCCc2nnc(SCc3cccnc3)n2C)cc1 4932652 ZYTMPRDDTLRWOQ-UHFFFAOYSA-N 403.533 2.332 0 40 HEAB CCS(=O)(=O)N(C(C)=O)c1ccc2c(c1)c(C(C)=O)c(C)n2S(=O)(=O)CC 5553530 IDPGEHRHAUXJRJ-UHFFFAOYSA-N 414.505 2.053 0 40 HEAB Cc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1 7778437 NPCCNFDVDRNRPB-UHFFFAOYSA-N 410.879 2.499 0 40 HEAB Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc(C)c3C)CC2=O)c1 8038642 MNOSNRCIZUVVNY-GOSISDBHSA-N 423.469 2.287 0 40 HEAB Cc1ccc2c(c1)/C(=c1/sc3n(c1=O)CN(c1ccc(C)c(Cl)c1)CN=3)C(=O)N2 8970007 WKPXQZMZWJZNQZ-ZCXUNETKSA-N 424.913 2.386 0 40 HEAB CCCn1c(N)c(C(=O)CSc2nnc3cc(C)c4ccccc4n23)c(=O)[nH]c1=O 9284683 GPQOPSFVUMNRPT-UHFFFAOYSA-N 424.486 2.008 0 40 HEAB O=C(c1cc(-c2ccccc2)n[nH]1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9610936 RUHCHWNDFXDSQK-UHFFFAOYSA-N 414.462 2.363 0 40 HEAB COc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccccc3)CC2)cc1 9823992 LLMBAVPCFDQGDI-UHFFFAOYSA-N 415.457 2.182 0 40 HEAB Cc1cccc(N2CCN(C(=O)CSc3n[nH]c(=O)n3Cc3ccccc3)CC2)c1 11724579 GMYJFRNEMMGCFS-UHFFFAOYSA-N 423.542 2.369 0 40 HEAB C[C@H](CC(=O)N1CCC[C@@H](c2cc3nc4c(c(O)n3n2)CCCC4)C1)n1cncn1 12154014 CTDSHPSSVXPVCR-HUUCEWRRSA-N 409.494 2.263 0 40 HEAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1 12797119 OJVROWJDICYLBK-UHFFFAOYSA-N 401.488 2.028 0 40 HEAB CCNC(=O)c1cccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 13098941 DEJZPNGFHNPFLU-UHFFFAOYSA-N 414.487 2.035 0 40 HEAB COc1ccc(CN(C)C(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)c(OC)c1 14255532 SWVZMDFEWKQJQQ-UHFFFAOYSA-N 422.503 2.235 0 40 HEAB O=S(=O)(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cccs1 16125652 YGLNBYOUXDKJGZ-UHFFFAOYSA-N 422.937 2.223 0 40 HEAB COc1ccc(Cl)cc1NC(=O)C(=O)NCCN1CCO[C@H](c2ccccc2)C1 16955258 NICCUCJDYSBFOF-IBGZPJMESA-N 417.893 2.477 0 40 HEAB CCOc1ccccc1C(=O)Nc1ccc(CS(=O)(=O)N2CCOCC2)cc1 17197646 OVTPIHHSSLZMGH-UHFFFAOYSA-N 404.488 2.500 0 40 HEAB COCCOc1ccc(C(=O)N2CC[C@@H](c3cc(=O)[nH]c(-c4ccccn4)n3)C2)cc1 19593641 FCPKZBAKHORBHK-QGZVFWFLSA-N 420.469 2.487 0 40 HEAB O=C(NCCC1=CCCCC1)C(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 20744401 MWPQVWQDSTYSSD-UHFFFAOYSA-N 408.502 2.459 0 40 HEAB CCN1CCN([C@H](c2cccs2)[C@H](C)NC(=O)C(=O)NC2CCCCC2)CC1 22460041 TZYWEABBBFIBJV-LPHOPBHVSA-N 406.596 2.380 0 40 HEAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CN2CCN(c3ccccc3)CC2)C1=O 25747463 WWDBOGNLOYSKPO-HSZRJFAPSA-N 422.485 2.005 0 40 HEAB Cc1ccc(C(=O)CSc2nc(=O)n([C@@H]3CCS(=O)(=O)C3)c3c2CCC3)cc1 27794959 BBIHIXXBXPRLHN-OAHLLOKOSA-N 418.540 2.375 0 40 HEAB O=C1CCc2ccc(OCc3noc(C(=O)NCCc4ccc(O)cc4)n3)cc2N1 32094616 CJLDFHCNTCTBDJ-UHFFFAOYSA-N 408.414 2.211 0 40 HEAB COCc1nnc(NC(=O)Cc2c(C)c3c(OC)cc(OC)cc3oc2=O)s1 32124262 CQMODYREDASRGN-UHFFFAOYSA-N 405.432 2.298 0 40 HEAB biogenic CC(=O)c1ccccc1OCCSc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C 32776446 KIWNMYIRXOCDHI-CQSZACIVSA-N 409.533 2.166 0 40 HEAB O=C(CSc1nnc([C@H]2CCS(=O)(=O)C2)o1)NCc1ccc(Cl)cc1 32777692 PYKJIKDYNHHORW-NSHDSACASA-N 401.897 2.034 0 40 HEAB COc1cc(C)c(C)cc1S(=O)(=O)N1CC(=O)N2CCc3ccccc3[C@@H]2C1 36108742 JCXUAHHKRJCTQK-SFHVURJKSA-N 400.500 2.442 0 40 HEAB Cc1csc2nc(CS(=O)(=O)CC(=O)Nc3ccc(Cl)cc3)cc(=O)n12 40070136 GVISEULYHDNMOZ-UHFFFAOYSA-N 411.892 2.271 0 40 HEAB CN1CCN([C@@H](CNS(=O)(=O)N(C)C2CCCCC2)c2cccs2)CC1 40105075 FFLAHGXZDWOZTD-KRWDZBQOSA-N 400.614 2.136 0 40 HEAB CCOc1cccc(CNC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c1 44919897 CABDNMPEFZYIEZ-IBGZPJMESA-N 404.488 2.319 0 40 HEAB C[C@H]1C[C@H]1C(=O)NCCC(=O)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1 49274932 IKNKGBXISYZZLR-GXTWGEPZSA-N 412.317 2.440 0 40 HEAB O=C(CNC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21)NCc1ccco1 52568556 VIDCFIVIDIZGPP-RBUKOAKNSA-N 409.486 2.408 0 40 HEAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)N3CCCC3)c2=O)c1 57486445 SFPPDAXMJLFQGV-UHFFFAOYSA-N 413.499 2.294 0 40 HEAB C[C@H](NC(=O)c1ccncc1)C(=O)N1Cc2ccccc2O[C@]2(CCCN(C)CC2)C1 72395004 XHUQMBACQWEGIC-UUOWRZLLSA-N 422.529 2.476 0 40 HEAB O=C(c1cnn2ccccc12)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 77101318 QIRMLGMSQWNVSW-UHFFFAOYSA-N 422.869 2.274 0 40 HEAB Cc1cc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)N[C@@H](C)CCc3ccccc3)[C@@H]4C2=O)no1 101443621 UARBUGLCFYZGSF-KFHOKMDASA-N 407.470 2.407 0 40 HEAB COc1ccc(Cn2nc(C)c(N3C(=O)[C@@H]4[C@H]5CC[C@@H](O5)[C@@H]4C3=O)c2C)cc1OC 102634357 OKUKLCFWJLYXDE-RWQQGDIJSA-N 411.458 2.232 0 40 HEAB COc1ccccc1NC(=O)[C@H](C)OC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O 103126032 KKCDOBXJZLSPPF-SOUVJXGZSA-N 402.447 2.131 0 40 HEAB CS(=O)(=O)N1C[C@@H](C(=O)NCCOc2ccc(Cl)cc2)Oc2ccccc21 224388179 NNACLLIOEZBGPQ-KRWDZBQOSA-N 410.879 2.062 0 40 HEAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCC2)cc1)Cc1ccccc1 224518293 FIHXZGZFXVYOTR-UHFFFAOYSA-N 415.559 2.360 0 40 HEAB CS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)c1ccccc1F 225385309 HWVRHWASTKDOLA-UHFFFAOYSA-N 420.506 2.456 0 40 HEAB Cc1cc(NC(=O)COC(=O)[C@@H]2[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4C3)ccc1Br 408667507 VQOKGLZFQPMMKC-UCLYDKIOSA-N 408.248 2.437 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3[C@H](C(C)C)N[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1 504566791 CWCVBOZHIWSQNV-QPXQOZNCSA-N 405.454 2.276 0 40 HEAB biogenic CCC[C@@H](O)[C@H](NS(=O)(=O)c1cc(Cl)c(Br)cc1F)C(=O)O 527067335 WINFIZCUFLNJNK-KOLCDFICSA-N 418.668 2.134 0 40 HEAB CCN(Cc1ccc(C(=O)N2CCN(C[C@@H]3CN(C)CCO3)C[C@H]2C)cc1)C(C)C 599032325 JGSUAXAXAIFYOR-OFNKIYASSA-N 416.610 2.394 0 40 HEAB CCc1ncnc(N2CCCN(c3ccc4nnc(-c5ccncc5)n4n3)CC2)c1F 1775973432 BOPKHZIRGUCNSJ-UHFFFAOYSA-N 419.468 2.395 0 40 HEAB COc1ccc(C(=O)N2C[C@@H]3CN(c4nc(C)nc5c4CCC5)C[C@H]3C2)c(OC)c1 1888897534 OYTDROALYIVKFP-HOTGVXAUSA-N 408.502 2.499 0 40 HEAB COc1ccc(OC)c(NC(=O)COc2ccccc2C(=O)N2CCOCC2)c1 1081974 BZGDSSLJESJNNH-UHFFFAOYSA-N 400.431 2.194 0 40 HEAB COc1ccc(C(=O)N2CCOCC2)cc1S(=O)(=O)N1CCCc2ccccc21 2633578 UJSXUZLOZAVQFU-UHFFFAOYSA-N 416.499 2.309 0 40 HEAB CCN(CC(=O)NC(C)C)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C 3417697 SROAFPILBOHSOQ-UHFFFAOYSA-N 409.552 2.156 0 40 HEAB C[C@@H]1CCCC[C@H]1NC(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 4272277 MLQFQBOPIRPDKB-VQIMIIECSA-N 411.502 2.378 0 40 HEAB C[C@@H](Sc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)C(N)=O 4525220 KFVNNQXKTQFEPW-GFCCVEGCSA-N 407.455 2.461 0 40 HEAB CCOC(=O)c1c(NC(=O)Cn2c(=O)oc3ccccc32)sc2c1CCN(C)C2 5000403 WVNUBIVVFUNYKU-UHFFFAOYSA-N 415.471 2.459 0 40 HEAB CCOc1ccc(NC(=O)Cn2cnc3c(nnn3-c3ccc(C)cc3)c2=O)cc1 5032603 ILOJMQDNOWZMOC-UHFFFAOYSA-N 404.430 2.323 0 40 HEAB O=C(OC[C@@H]1OCO[C@H]2[C@@H](COC(=O)c3ccccc3)OCO[C@H]12)c1ccccc1 5063372 OJFZAXIQCSQPEE-JVSBHGNQSA-N 414.410 2.183 0 40 HEAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)NCCC1=CCCCC1)C2=O 6368174 DKDCVSJMMLRBNP-QVKFZJNVSA-N 405.495 2.037 0 40 HEAB Cc1cc(C)cc(-n2ccnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)c1 8136334 XSOADAWPFPTNHA-UHFFFAOYSA-N 411.487 2.231 0 40 HEAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)NCc1ccc2c(c1)OCO2 8157184 KRRPZEJHSXBMRS-LBPRGKRZSA-N 408.505 2.266 0 40 HEAB C[C@H](NC(=O)NCc1ccccc1S(=O)(=O)N(C)C)c1ccc2c(c1)OCO2 10357497 JMXLCLGAINJZNJ-ZDUSSCGKSA-N 405.476 2.226 0 40 HEAB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)c1ccccc1 11423571 IEEWWGITZDOQNV-AWEZNQCLSA-N 421.446 2.275 0 40 HEAB CN(C)C(=O)c1cnc(C2CC2)nc1-c1ccc(CNC(=O)c2ccnn2C)cc1 12231229 BQLKKKMFZBLLRM-UHFFFAOYSA-N 404.474 2.386 0 40 HEAB COc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccco3)C2)cc1NS(C)(=O)=O 12526338 ILWKEDZHXMFFCG-ZDUSSCGKSA-N 421.475 2.151 0 40 HEAB C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCC(C(=O)N2CCCCCC2)CC1 12601259 GNFBVEOJSSKTPM-KRWDZBQOSA-N 412.534 2.475 0 40 HEAB Cc1noc(C)c1S(=O)(=O)NCCC(=O)NCc1ccc(C(F)(F)F)cc1 12624210 UFVVKFZSCJGGCJ-UHFFFAOYSA-N 405.398 2.295 0 40 HEAB CCCCN(C(=O)c1cnn(-c2ccccc2)c1C)c1c(N)n(CCC)c(=O)[nH]c1=O 12947300 XIHOFEAQANDQTC-UHFFFAOYSA-N 424.505 2.470 0 40 HEAB CC(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC(C)C)[C@@H]1c1ccc2c(c1)OCO2 13387765 QWYGVISYQCTGHW-IWQHBPENSA-N 420.458 2.358 0 40 HEAB CCc1nnc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C(=O)O)cc3)C2=O)s1 13945074 CJDNGEZKGQKUMO-YRNVUSSQSA-N 418.456 2.474 0 40 HEAB Cn1c(=O)c2c(-c3ccccc3Cl)n(CCCN3CCOCC3)cc2n(C)c1=O 15083279 GAXQCCPSSUQBFJ-UHFFFAOYSA-N 416.909 2.081 0 40 HEAB CC(C)(C)NC(=O)CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)C1CCCC1 15935361 ZUPIFIYELJMEKD-UHFFFAOYSA-N 403.479 2.082 0 40 HEAB C[C@H]1CCc2c(sc(NC(=O)COCC(=O)O)c2C(=O)NCc2ccco2)C1 17087319 SYPSIPRSPXNOHM-NSHDSACASA-N 406.460 2.436 0 40 HEAB O=C(CN1C(=O)N2CCCN=C2c2cnn(-c3ccccc3Cl)c21)NCC1CC1 19368466 LQNPJPYUOCZIMK-UHFFFAOYSA-N 412.881 2.444 0 40 HEAB CCN1C[C@H](C(=O)NCCn2ncc(-c3cnccn3)c2-c2cccs2)CC1=O 19526980 NHCAWSALBYOLKL-CQSZACIVSA-N 410.503 2.053 0 40 HEAB CCc1nc(-c2cncnc2[C@@H]2CN(CC(=O)N(C)C3CCCCC3)CCO2)no1 19693692 HCIJSYWXCXZAPN-KRWDZBQOSA-N 414.510 2.253 0 40 HEAB Cn1c(=O)oc2cc(S(=O)(=O)NCCc3csc(-c4ccccn4)n3)ccc21 19942407 DHYAFWOIXPQPDE-UHFFFAOYSA-N 416.484 2.171 0 40 HEAB O=C(NCc1cccs1)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1 21150534 JGCKSIFETHYJRF-UHFFFAOYSA-N 417.926 2.405 0 40 HEAB C[C@H](NC(=O)[C@@H](C)N1CCN(CC(=O)N2CCCCC2)CC1)c1ccc(F)cc1 22930363 XTVRHICJEBUYKV-ZWKOTPCHSA-N 404.530 2.022 0 40 HEAB Cc1cccc(NC(=O)CN2CCN(CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c1C 22930798 BJTHOELULFDKSV-ROUUACIJSA-N 400.567 2.364 0 40 HEAB CCC1CCC2(CC1)NC(=O)N(CN1CCN(C(=O)c3cccs3)CC1)C2=O 23653938 BNYMCIRBTHAJLB-UHFFFAOYSA-N 404.536 2.354 0 40 HEAB CC(=O)N1CCN(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1 23696063 SAMFOAHWPJEGCG-UHFFFAOYSA-N 420.557 2.084 0 40 HEAB O=C(NC1CC1)c1ccc(CN(C(=O)c2cccc(-n3cnnn3)c2)C2CC2)cc1 26897412 YAMAALAKYUHHIZ-UHFFFAOYSA-N 402.458 2.359 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)CCN2CCSC2=O)cc1 32787473 UQKWKIHFCHAEJI-AWEZNQCLSA-N 413.565 2.453 0 40 HEAB O=C(Nc1cccc(CN2C(=O)CNC2=O)c1)c1cc(Br)ccc1O 32828137 YTKHEFVPKPQETR-UHFFFAOYSA-N 404.220 2.459 0 40 HEAB Cn1cc(C(=O)/N=c2/sccn2Cc2ccc(Cl)cc2Cl)c(=O)[nH]c1=O 32913084 SPCDEFAIOUGUQN-CAPFRKAQSA-N 411.270 2.033 0 40 HEAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(CC(N)=O)c3ccccc23)C1=O 33658734 GJOQYEJFQSWMAW-UXYFDLPDSA-N 401.444 2.115 0 40 HEAB COC(=O)CN1C(=O)N/C(=C/c2ccccc2OCc2cccc([N+](=O)[O-])c2)C1=O 33663628 RAEFEZDBCGYSCV-MHWRWJLKSA-N 411.370 2.240 0 40 HEAB COc1ccccc1-c1n[nH]c(NC(=O)c2nc(N3CCOCC3)ncc2Cl)n1 48279585 SACAFUHKNYMYDS-UHFFFAOYSA-N 415.841 2.013 0 40 HEAB CC(C)c1nccn1CCC(=O)NC[C@H]1CN(C(=O)c2ccccc2)[C@H]2CCN1C2 95981064 TXPLROWCWRJQFO-PMACEKPBSA-N 409.534 2.112 0 40 HEAB C[C@@H](O)CNC(=O)Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O 96116344 DEASGQIHHGBVEY-CQSZACIVSA-N 402.454 2.071 0 40 HEAB biogenic Cc1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCN(c3ccccn3)CC2)cc1 100623062 HPRATALXPOQHFE-UHFFFAOYSA-N 416.547 2.140 0 40 HEAB Cc1nc2ccccc2c(=O)n1CC(=O)N1CCC[C@H](c2nnc3n2CCCCC3)C1 105837955 UDVQLMBDQIJAPW-KRWDZBQOSA-N 420.517 2.429 0 40 HEAB COC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1C(=O)COc1ccccc1OC 206796422 BTTKINZOYOFMNQ-HOCLYGCPSA-N 403.406 2.435 0 40 HEAB COc1ccccc1N1CCN(C(=O)c2cccc(N(C)S(C)(=O)=O)c2C)CC1 222428368 ABKOWCXRRKVVER-UHFFFAOYSA-N 417.531 2.362 0 40 HEAB CN(C)S(=O)(=O)N(CC(=O)NCCSC1CCCC1)c1ccccc1F 225344237 JZDKGMAGPQFIOC-UHFFFAOYSA-N 403.545 2.231 0 40 HEAB CSc1nnc(NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)s1 225378154 VNHPKOQLWCPPTK-SSDOTTSWSA-N 408.477 2.331 0 40 HEAB CSCC[C@H](NC(C)=O)C(=O)NC1CCN(c2cc(-c3cccs3)[nH]n2)CC1 238819092 CEQCFFBXHRFMJJ-HNNXBMFYSA-N 421.592 2.481 0 40 HEAB O=C(NC[C@@](O)(c1ccoc1)c1cccs1)C(=O)Nc1ccc2c(c1)OCCO2 245053486 OWHBDFDOLSZXGV-HXUWFJFHSA-N 414.439 2.103 0 40 HEAB O=C(CN1C[C@@H](O)[C@H](Oc2cccc(C(=O)O)c2)C1)Nc1ccccc1C(F)(F)F 257211707 BZZXISNNBGSONL-IAGOWNOFSA-N 424.375 2.466 0 40 HEAB CCN(CC)C(=O)c1c[nH]nc1C1CCN(C(=O)C[C@H]2NC(=O)c3ccccc32)CC1 257223718 DYPMGYGPNDLMRD-LJQANCHMSA-N 423.517 2.473 0 40 HEAB O=C([C@@H]1CN(c2nc3ccc(Br)cc3s2)CCO1)N1CCOCC1 1889148764 AYKPUEMQJQSNCD-ZDUSSCGKSA-N 412.309 2.123 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2ccccc2OC)c1 2652292 QJKOTZHMSHPAFH-UHFFFAOYSA-N 401.371 2.064 0 40 HEAB CCOC(=O)CC(=O)CSc1ccc2nnc(-c3ccc(OC)c(OC)c3)n2n1 4165207 IRCYAOWROPANME-UHFFFAOYSA-N 416.459 2.423 0 40 HEAB COc1ccc(N2C[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)Cc3ccccc3)CC2=O)cc1 5268585 OJWPPERWXPRPBM-JENIJYKNSA-N 423.513 2.300 0 40 HEAB COc1ccc(C2(CNC(=O)N[C@H](C(=O)NC3CC3)C(C)C)CCOCC2)cc1 6662564 GXAVAIPUKPTNDL-IBGZPJMESA-N 403.523 2.346 0 40 HEAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)N2CCc3ccccc32)cc1 7651441 NCCGCVNVQLORCB-ACCUITESSA-N 414.483 2.018 0 40 HEAB CCN1C[C@@H](CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)Oc2ccccc21 7726418 VHHNSHCVUWLSGS-OAHLLOKOSA-N 404.488 2.366 0 40 HEAB COc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(C)(=O)=O)c(OC)c1 8115227 YPUFBEQFTMMNMR-UHFFFAOYSA-N 400.403 2.387 0 40 HEAB CC1=NN(C)c2nc3c(c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n3C)n2C1 8725061 DHYQMTXXXOZJIL-UHFFFAOYSA-N 407.261 2.078 0 40 HEAB COc1cccc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)c1 9708480 YGVKXNXLYSBSIW-UHFFFAOYSA-N 422.528 2.410 0 40 HEAB O=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)Nc1ccc2c(c1)OCCO2 9761993 WVLKACSTWLBCKC-UHFFFAOYSA-N 423.447 2.439 0 40 HEAB O=C(CSc1nc(=O)n(C[C@H]2CCCO2)c2c1CCC2)NCc1ccc(F)cc1 10255298 IVFYJRGGDXWMDQ-MRXNPFEDSA-N 417.506 2.459 0 40 HEAB C[C@@H](C(=O)NCCCN1CCCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O 10279240 NYCZWWHUNDGUBQ-HNNXBMFYSA-N 401.960 2.487 0 40 HEAB C[C@H](NC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)c1ccc(S(C)(=O)=O)cc1 10968651 QXHAGILSYVYHRB-AWEZNQCLSA-N 414.483 2.230 0 40 HEAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1cccc(-c2nnnn2C)c1 11336387 JSNMXWZNEKQDCF-KRWDZBQOSA-N 410.503 2.367 0 40 HEAB Cc1cc2ccccc2n2c(=O)n(C[C@H](C)NC(=O)c3ccc(C(N)=O)cc3F)nc12 12146406 CHVXDMLCNKNCAP-ZDUSSCGKSA-N 421.432 2.014 0 40 HEAB O=C(NC1CCN(CC2(c3ccc(Cl)cc3)CC2)CC1)[C@@H]1CCS(=O)(=O)C1 12187184 GIZCOQLXJXNBDE-OAHLLOKOSA-N 410.967 2.387 0 40 HEAB C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@@H](c1ccccc1)c1nccn1C 12740972 HBEMKLJCHAXGGX-KSSFIOAISA-N 416.478 2.132 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)N[C@H](C)C(=O)OCCOc2ccccc2F)cc1 12774498 QQCDJNMWZORCPL-CYBMUJFWSA-N 409.435 2.317 0 40 HEAB O=C(CN1CCN(C(=O)c2c(-n3cccc3)sc3c2CCCC3)CC1)NC1CC1 12804491 QFQLXCOAVUWUTJ-UHFFFAOYSA-N 412.559 2.454 0 40 HEAB COc1cccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 12871033 CKBQEIOVARZFDT-KRWDZBQOSA-N 417.531 2.170 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)NCCCc3ccccc3)CC2)cc1 12882005 FCAYNFUMOPLZCX-UHFFFAOYSA-N 417.531 2.344 0 40 HEAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c1)C(N)=O 14164535 WPEQCBSGGJQIAJ-KPHUOKFYSA-N 408.520 2.307 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cc(C)ccc3OC)CC2)cc1 15358481 QLYXTVIYEKQETE-UHFFFAOYSA-N 418.515 2.297 0 40 HEAB O=C(CN1C(=O)N2CCN=C2c2cnn(-c3ccccc3)c21)NCc1ccc(F)cc1 19374502 KWYHMPXDGYFYTM-UHFFFAOYSA-N 418.432 2.330 0 40 HEAB Clc1ccc([C@@H]2N=C3NCN(n4cnnc4)CN3c3nc4ccccc4n32)cc1 20556173 VIRNJAFEEYKVKQ-QGZVFWFLSA-N 405.853 2.161 0 40 HEAB CN(C)[C@@H](CNC(=O)C(=O)Nc1ccc2c(c1)OCCO2)c1cn(C)c2ccccc12 21698456 AOMAHCRGXXZZBW-IBGZPJMESA-N 422.485 2.307 0 40 HEAB CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NCCSCc2ccccc2Cl)C1 22514768 HNCOJGXWNWASQD-CQSZACIVSA-N 420.000 2.208 0 40 HEAB CN1CCN([C@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)c2ccc(F)cc2)CC1 22796313 QQQUIXOGRDWSLN-LJQANCHMSA-N 420.435 2.147 0 40 HEAB NS(=O)(=O)c1cccc(S(=O)(=O)N[C@@H](c2ccccc2)c2cccs2)c1 23024468 ONQSTOSBECYUKA-KRWDZBQOSA-N 408.526 2.463 0 40 HEAB COCCN1C(=O)N[C@H](c2ccc(OC(F)F)c(OC)c2)C(C(=O)OC)=C1C 23219235 QGNGYYOUSOFDLH-OAHLLOKOSA-N 400.378 2.456 0 40 HEAB COCC(=O)Nc1cccc(NS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)c1 28258259 RDTUGVBJHYTZAV-CYBMUJFWSA-N 417.487 2.370 0 40 HEAB O=C(Cc1cc(-c2ccc3c(c2)OCCO3)on1)N1CCN(C(=O)c2ccco2)CC1 35592803 OGIYCBNGXMSZOA-UHFFFAOYSA-N 423.425 2.233 0 40 HEAB O=C(NCCSc1ccccc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 38754216 XFWXQTROOBFQLC-UHFFFAOYSA-N 420.556 2.371 0 40 HEAB O=C1C[C@@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(F)cc2N1 40033511 RDMBONFVKKVWEB-QGZVFWFLSA-N 411.433 2.325 0 40 HEAB CCNS(=O)(=O)c1ccc(C)c(C(=O)NCc2ccccc2Cn2ccnc2)c1 40049218 CTXOPXMCYOREKC-UHFFFAOYSA-N 412.515 2.468 0 40 HEAB COc1cn(-c2ccccc2)nc1C(=O)Nc1cccc([C@]2(C)NC(=O)NC2=O)c1 40111101 ZJCGTUZIPDLAFK-NRFANRHFSA-N 405.414 2.188 0 40 HEAB CCN1CCN(Cc2ccc(CNC(=O)c3ccc(S(C)(=O)=O)cc3)cc2)CC1 40115665 VWFZGQPRVSSQIJ-UHFFFAOYSA-N 415.559 2.158 0 40 HEAB Cc1cc(C)n(C[C@H](C)CNC(=O)c2sccc2S(=O)(=O)N2CCCC2)n1 48236467 YQYDZLWGEHVPOX-CYBMUJFWSA-N 410.565 2.412 0 40 HEAB Cc1ccc(NC(=O)Cn2nc3c(N4C[C@H](C)C[C@@H](C)C4)nccn3c2=O)cc1F 49400274 LDARXWXTNBTRMX-ZIAGYGMSSA-N 412.469 2.460 0 40 HEAB CCOC(=O)CSc1nnc(NC(=O)c2ccc(-n3c(C)c[nH]c3=O)cc2)s1 50028528 JPFAMTIWLOTNQS-UHFFFAOYSA-N 419.488 2.233 0 40 HEAB COc1cccc(CNC(=O)Cn2c(=O)c3nnc(C(C)C)n3c3ccccc32)c1 57522576 FGHSJZGFUNGEFT-UHFFFAOYSA-N 405.458 2.493 0 40 HEAB Cc1nc2cc(O)nn2c(C)c1CCC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 58113134 SZTGNWWAWIBEAC-LBPRGKRZSA-N 416.503 2.265 0 40 HEAB C[C@@H]1CN(C(=O)c2ccc(CNC(=O)NCCN3CCCCC3)cc2)C[C@@H](C)O1 63306363 WYYAFKUQFHKHMB-QZTJIDSGSA-N 402.539 2.221 0 40 HEAB COc1cc(C(=O)N[C@@H](C)Cn2nc3c(cc2=O)CCCCC3)cc(OC)c1OC 72325060 QVOJLQYEOAEIFG-AWEZNQCLSA-N 415.490 2.357 0 40 HEAB COc1ccc(S(=O)(=O)NCCNc2cc(-n3cccc3)ncn2)c(C)c1C 90607843 PVAKUJKPLHXHIL-UHFFFAOYSA-N 401.492 2.283 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N(C)Cc1ccccc1 95472012 UHNDZSLNEIYSMW-UHFFFAOYSA-N 401.532 2.203 0 40 HEAB CC(C)c1sc(NC(=O)CCC(=O)Nc2ccc(C(N)=O)cc2)nc1C(=O)O 95479482 PKNXZPDTDGTABM-UHFFFAOYSA-N 404.448 2.421 0 40 HEAB COc1ccc(C(=O)N2CCN(C(=O)Nc3ccccc3)C[C@@]3(CNC(=O)C3)C2)cc1 96143360 ZVGHJNFLEQSRKQ-QHCPKHFHSA-N 422.485 2.191 0 40 HEAB CCc1cnc(N2CC[C@@H]3Oc4ccccc4S(=O)(=O)N(CC)[C@H]3CC2)nc1 96263886 VMISTNJQTJTIER-IRXDYDNUSA-N 402.520 2.480 0 40 HEAB CCN1[C@@H]2c3ccccc3N(S(C)(=O)=O)[C@@H]1c1ccccc1N2S(C)(=O)=O 100886046 RMERXKDKVCDYJM-HDICACEKSA-N 407.517 2.265 0 40 HEAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 102108723 NRBZUSQHEVRNRF-KOTFVYEZSA-N 400.434 2.310 0 40 HEAB COc1ccc(COc2cnn(CC(=O)c3ccc(CN(C)C)cc3C)c(=O)c2)nc1 169711366 ACBKFGPDANWBLT-UHFFFAOYSA-N 422.485 2.479 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@H](C)N(c2ccc(CC)cc2)S(C)(=O)=O)CC1 220273800 JRTJAQSKYWBTSI-HNNXBMFYSA-N 410.536 2.205 0 40 HEAB COc1ccc(CCNC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 220446728 NXLCMLIGWZCIIX-CYBMUJFWSA-N 412.458 2.487 0 40 HEAB Cc1ccc2cnn(CCCNC(=O)Cn3cc(I)cn3)c2c1 223438660 VLNZXYYKVDESAE-UHFFFAOYSA-N 423.258 2.352 0 40 HEAB CN(C)C(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc1 223709671 XNRRXRCZAJWOPR-UHFFFAOYSA-N 411.509 2.025 0 40 HEAB Cc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1C 224190554 GIBZYNXNVUAKAZ-UHFFFAOYSA-N 423.510 2.251 0 40 HEAB CCN(CC)S(=O)(=O)N1CCO[C@H](c2ccc(Nc3ncccc3C)cn2)C1 257235729 GZCSPMIMVVXBQT-SFHVURJKSA-N 405.524 2.489 0 40 HEAB Cc1noc(C)c1CC(=O)N1CCC2(CC1)C[C@@H](O)[C@H](c1ccccc1)N(C)C2=O 257257513 KPYQUPBSGMDUTD-CTNGQTDRSA-N 411.502 2.407 0 40 HEAB CSc1ccc(CC(=O)N2C[C@]3(F)CN(c4cncnc4)C(=O)[C@]3(F)C2)cc1 306138673 SDXNEPWXERONJO-RBUKOAKNSA-N 404.442 2.047 0 40 HEAB OC[C@@H]1CN(CCCN2CC[C@H](C(F)(F)F)[C@@H](CO)C2)CC[C@@H]1C(F)(F)F 511681441 LHTAVAVRKCAVBL-XGUBFFRZSA-N 406.411 2.362 0 40 HEAB O=C(NCCN1C(=O)COc2ccccc21)c1cccc(I)c1 1115921925 ILAFJFPQIKUUFK-UHFFFAOYSA-N 422.222 2.447 0 40 HEAB COc1cc(=O)n(-c2ccccc2)cc1C(=O)N1[C@H]2CC[C@H]1CC(n1cncn1)C2 1565519926 VANSQSFQKYSWCW-IRXDYDNUSA-N 405.458 2.446 0 40 HEAB Cc1cc(N2CCCC2)nc(N2CCN(c3ncc(Br)cn3)CC2)n1 1888863866 PAIYBKJZACFDBJ-UHFFFAOYSA-N 404.316 2.264 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)NCC1(N2CCSCC2)CCOCC1 1888875578 IDXPGJIYZLQABB-UHFFFAOYSA-N 420.984 2.225 0 40 HEAB CCOC(=O)Cc1nnc(NC(=O)COC(=O)c2cc(C)nc3ccccc23)s1 904344 KIHMKGXNPAEBIF-UHFFFAOYSA-N 414.443 2.296 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)C(=O)OC(C)(C)C)CC2)cc1 2100961 VJELQSQAXJCRKZ-OAHLLOKOSA-N 410.536 2.242 0 40 HEAB biogenic CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCC(=O)Nc1ccc(C)cc1 2652593 IBNXVDZYSVZLCN-IBGZPJMESA-N 416.499 2.253 0 40 HEAB COCCCNC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 3429437 ZCFADSVWLHIRGN-UHFFFAOYSA-N 406.504 2.352 0 40 HEAB C[C@H]1C[C@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)C1 4385500 SEVUNENTHZQWCK-GJZGRUSLSA-N 413.497 2.099 0 40 HEAB CS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc21 5136863 XJKSFRULRMFMDO-UHFFFAOYSA-N 402.444 2.478 0 40 HEAB COc1cc([C@H](CC(=O)O)NC(=O)c2ccc(Cl)cc2)ccc1OCC(N)=O 5558446 YUOHBXOFVSIDQW-AWEZNQCLSA-N 406.822 2.159 0 40 HEAB COc1ccc(CN(C(=O)[C@@H]2COc3ccccc3O2)[C@H]2CCS(=O)(=O)C2)cc1 6490650 FKIWIWNLJHJZCX-JXFKEZNVSA-N 417.483 2.051 0 40 HEAB Cn1c(=O)c2sc3c(c2n(CC(=O)NC2CCCCC2)c1=O)COC(C)(C)C3 6759910 XYNHORAAYXNLDK-UHFFFAOYSA-N 405.520 2.062 0 40 HEAB O=C(c1cn2ccccc2n1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 7979249 GYFYWVGUHLQPNO-OAHLLOKOSA-N 403.442 2.392 0 40 HEAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)Nc1ccc(Br)cc1 8007195 ZJGVAOYKPMIZNF-UHFFFAOYSA-N 414.259 2.460 0 40 HEAB CC1(C)Cc2sc3c(=O)n(-c4ccc(Cl)cc4)c(=O)n(CC(N)=O)c3c2CO1 9409951 DKISYLHZZMTGEX-UHFFFAOYSA-N 419.890 2.204 0 40 HEAB CCOc1ccc(-n2nnnc2CNC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 9570545 UYPNWKYFLKKUPT-INIZCTEOSA-N 420.473 2.039 0 40 HEAB COc1ccccc1N1CCN(C(=O)Cc2csc(NC(=O)C3CC3)n2)CC1 9573758 HPOKZASCSKFBJL-UHFFFAOYSA-N 400.504 2.392 0 40 HEAB COc1ccc(CNC(=O)NCc2nnnn2-c2ccc(Cl)cc2)cc1OC 9616287 GKWDWJLYYBBFQE-UHFFFAOYSA-N 402.842 2.332 0 40 HEAB CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)Nc1ccc(NS(C)(=O)=O)cc1 11089609 CQQOGLRIPHLKIX-IBGZPJMESA-N 419.503 2.216 0 40 HEAB COc1cc(NC(=O)Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)cc(OC)c1 11666385 DQBYJDUTPKIIGF-UHFFFAOYSA-N 423.404 2.353 0 40 HEAB CCc1cc(CC)n(-c2nc3c(c(=O)n(CC)c(=O)n3C)n2Cc2ccccc2F)n1 12232168 UVLUUCVGTBKXJO-UHFFFAOYSA-N 424.480 2.415 0 40 HEAB CN(CC(=O)N1C[C@H](C(N)=O)Oc2ccccc21)Cc1ccccc1N1CCCCC1 12516934 KFTXCFKIHRXRRW-JOCHJYFZSA-N 422.529 2.388 0 40 HEAB CN(CC(=O)NCc1ccco1)C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 14181322 GWVWOUWIHIOSQZ-UHFFFAOYSA-N 416.437 2.367 0 40 HEAB CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)ccc21 15359098 WEBOPFTYPZZBPF-CYBMUJFWSA-N 422.528 2.039 0 40 HEAB CC(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)Cc3cccc(C)c3)[nH]c2=O)C1 19234756 WQXSGLGSIVWATD-HXUWFJFHSA-N 408.502 2.279 0 40 HEAB CCC(=O)N1CCC[C@H](c2nc3c(c(=O)[nH]2)CN(C(=O)c2ccc(C)cc2)CC3)C1 19498756 APDHZPPOYSQAMR-KRWDZBQOSA-N 408.502 2.393 0 40 HEAB O=C(NCCCN1CCN(CCCNC(=O)c2ccccc2)CC1)c1ccccc1 19690767 VKLRYNRORSWXRK-UHFFFAOYSA-N 408.546 2.244 0 40 HEAB Nc1nc2c(cc1C(=O)N1CCCC1)CN(C(=O)CCc1nc3ccccc3[nH]1)CC2 19701045 NLYHOPMWLVYWLX-UHFFFAOYSA-N 418.501 2.294 0 40 HEAB Cc1nc([C@H]2CCN(S(=O)(=O)N(C)C)C2)nc2c1CCCN2Cc1ccccc1 19707533 NDNQRMFUUFQHQU-SFHVURJKSA-N 415.563 2.334 0 40 HEAB C[C@H]1CN(C(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)C[C@@H](C)O1 21742657 FYWRIPKOIHVSAY-RHGYRFJNSA-N 421.497 2.312 0 40 HEAB CCOc1cccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 22389879 MXCIKPWYPDZJKI-UHFFFAOYSA-N 406.460 2.261 0 40 HEAB CCOc1cccc(N(CC(=O)NCCN(C)c2ccccc2)S(C)(=O)=O)c1 22401499 KRLPDTJJILZQPP-UHFFFAOYSA-N 405.520 2.104 0 40 HEAB Cc1ccc(N2C[C@H](C(=O)NCc3ccc(N4CCOCC4)nc3)CC2=O)cc1F 24981188 FOWDSDPTFYBPCS-QGZVFWFLSA-N 412.465 2.035 0 40 HEAB COc1ccc(NC(=O)c2cc(C)nc3c2c(C)nn3C)cc1NS(C)(=O)=O 25599963 KNZIYYPAGUQICH-UHFFFAOYSA-N 403.464 2.218 0 40 HEAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccn(COc2c(Cl)cccc2Cl)n1 27972668 ZDNBLQRZINVOMJ-SNVBAGLBSA-N 404.275 2.143 0 40 HEAB CNC(=O)CN1c2ccccc2C(=O)N(C)[C@H]1c1ccc(O)c(Br)c1 28924238 OMKBPJZHMOFECD-QGZVFWFLSA-N 404.264 2.492 0 40 HEAB COc1ccc(NC(=O)CCn2cnc3cc(OC)c(OC)cc3c2=O)c(OC)c1 32095182 LEDZHXRYBPDUQA-UHFFFAOYSA-N 413.430 2.460 0 40 HEAB Cc1ccc(-c2csc3ncn(NC(=O)CCN4C(=O)CCC4=O)c(=O)c23)cc1 32819942 OZTMVFRREZCGSV-UHFFFAOYSA-N 410.455 2.043 0 40 HEAB CC(C)C[C@H](C(=O)NCCc1nnc2n1CCCCC2)N1C(=O)c2ccccc2C1=O 32872046 IJYKVQVTCQWABG-GOSISDBHSA-N 423.517 2.374 0 40 HEAB O=C(Nc1ccc(-n2nccn2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 32926584 BCNGJMPHWGMLII-CQSZACIVSA-N 417.516 2.368 0 40 HEAB COCC(=O)Nc1ccc(-c2noc([C@@H]3CCCN3Cc3ccc(CO)o3)n2)cn1 35425655 DJBCWIRZXUFEAE-INIZCTEOSA-N 413.434 2.139 0 40 HEAB biogenic,in-vitro O=C1N=c2ccc(Cl)cc2=C(N[C@H]2CN3CCC2CC3)C1=C1Nc2ccccc2N1 35848899 VBIIUHUSFOLTIU-IBGZPJMESA-N 419.916 2.041 0 40 HEAB in-vitro NC(=O)[C@@H]1CCCN1[C@@H](C(=O)O)c1c[nH]c2cc(NC(=O)c3ccccc3)ccc12 36357415 XWSGGXFVUNAKCE-RBUKOAKNSA-N 406.442 2.496 0 40 HEAB CN(C)[C@H](CNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1)c1ccccc1 36394773 QKMUCZJGBINJLU-CQSZACIVSA-N 415.968 2.441 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(C(=O)C[C@H](C)NC(=O)c3ccccc3)CC2)cc1 36403764 RCDFSIDHTCAWHY-IBGZPJMESA-N 422.529 2.286 0 40 HEAB CCOC(=O)N1CCN(C(=O)CN2CCC(Cn3cnc4ccccc43)CC2)CC1 36708851 HYRHORXGMKMLGN-UHFFFAOYSA-N 413.522 2.049 0 40 HEAB O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)Nc1ccc(F)cc1 40477985 ULSZCZDLIFOABB-UHFFFAOYSA-N 412.812 2.468 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)[C@H](C)C(=O)NCCOc2cccc(C)c2)cc1 47661855 IQRDMCKYWLZSCZ-OAHLLOKOSA-N 404.488 2.311 0 40 HEAB Cc1cc(-n2cc(C(=O)N3CCC(NC(=O)c4ccncc4)CC3)nn2)ccc1F 49406502 IXHSRSIRIJYZAD-UHFFFAOYSA-N 408.437 2.144 0 40 HEAB COC(=O)[C@H]1CC(=O)N(c2ccccc2N2CCN(C(=O)c3ccccc3)CC2)C1 57354573 NWPNPECAGCAPMA-SFHVURJKSA-N 407.470 2.175 0 40 HEAB CC(C)NC(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)c3cccnc3C2=O)c1 58294942 KORGIBAEERYBIB-UHFFFAOYSA-N 400.822 2.108 0 40 HEAB CCCc1ccc(C(=O)N2CCC[C@H](c3c(S(C)(=O)=O)cnc4ncnn34)C2)o1 72334968 UONKXUKLIOCFAI-ZDUSSCGKSA-N 417.491 2.093 0 40 HEAB CC(=O)N[C@H](c1nccs1)C1CCN(C(=O)c2cc3c([nH]c2=O)CCCC3)CC1 72394653 HUHXRAZZZJDHII-SFHVURJKSA-N 414.531 2.440 0 40 HEAB O=C(c1cccc(Br)c1)N1CC(c2nc(-c3ccc[nH]c3=O)no2)C1 77099626 MRAPWRBWHQWJDT-UHFFFAOYSA-N 401.220 2.427 0 40 HEAB O=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCN(C(=O)c2cnn3ccccc23)CC1 77101246 DGXADWONQBGMIF-UHFFFAOYSA-N 418.432 2.462 0 40 HEAB COC(=O)CC[C@@H](Cc1ccccc1)NC(=O)c1ccc(F)c(NS(C)(=O)=O)c1 95450706 BYKGROLEBCQCPE-INIZCTEOSA-N 422.478 2.492 0 40 HEAB O=C(CCC(=O)N1CCC(OCc2ccccc2)CC1)Nc1ccc2[nH]c(=O)[nH]c2n1 95451433 ZEIXUJULXVTFEI-UHFFFAOYSA-N 423.473 2.178 0 40 HEAB CC(=O)N1CCCC[C@@H]1C(=O)OCc1coc(-c2ccc(S(C)(=O)=O)cc2)n1 95976744 RWQNRVSDUBGSIP-QGZVFWFLSA-N 406.460 2.189 0 40 HEAB Cc1ccc(CC(=O)N2CCC[C@]3(CC(C(=O)NCc4cccnc4)=NO3)C2)cc1 96225078 GKPJWWCFANMYQT-QHCPKHFHSA-N 406.486 2.386 0 40 HEAB COc1cccc2c1OC(=O)C1=C(N)S[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]12 101410468 JLPLDXBIQJGJAB-CKEIUWERSA-N 408.435 2.173 0 40 HEAB O=C1[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1cnn(COc2ccc(Br)cc2)c1 101591334 GVJCZPYNNCJCNC-YHUYYLMFSA-N 418.247 2.349 0 40 HEAB CCOC(=O)/C=C1/SCC(=O)N1CC(=O)N1CCC(Cc2ccccc2)CC1 104897209 RQXCBJDVTNDLAB-DEDYPNTBSA-N 402.516 2.448 0 40 HEAB C[C@@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2ccc(F)c(F)c2)C1 139084274 XUWJSSBPSNZTEE-ZYHUDNBSSA-N 417.416 2.349 0 40 HEAB C[C@H](C(=O)N1CCN(c2ccccc2F)CC1)N(c1cccc(F)c1)S(C)(=O)=O 220472373 WIYIVJYVDUIJGB-OAHLLOKOSA-N 423.485 2.468 0 40 HEAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2ccc(OC)cc2)cc1 226044104 HQZNWTIWISLMGT-UHFFFAOYSA-N 406.504 2.373 0 40 HEAB CNc1nc([C@@H]2CCN(S(=O)(=O)c3ccc(C)c(C)c3)C2)nc2c1CN(C)CC2 257244951 INLGVKAOBQLLAM-MRXNPFEDSA-N 415.563 2.301 0 40 HEAB O=C(CNC(=O)C1CCCCC1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 3412053 PKOMIMVRHLOSFL-UHFFFAOYSA-N 419.503 2.393 0 40 HEAB CCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 5209466 MFDKRLIQUMFARA-RTBURBONSA-N 423.469 2.233 0 40 HEAB CN(CC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1ccccc1C(F)(F)F 6652891 POHLEAPJLFHTBM-UHFFFAOYSA-N 408.380 2.313 0 40 HEAB O=C(NC[C@H]1COc2ccccc2O1)c1ccc(S(=O)(=O)N2CCCC2)cc1 6832976 QTXXOBRHYRCFPZ-INIZCTEOSA-N 402.472 2.041 0 40 HEAB CCNC(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 7644409 RZAGTQZAKBYPEN-LBPRGKRZSA-N 409.895 2.395 0 40 HEAB COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCN(C/C=C/c2ccccc2)CC1 7716728 PPHRNTOXPKGGQJ-VMPITWQZSA-N 416.499 2.413 0 40 HEAB CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1sc2c(c1C(N)=O)CCCC2 8119723 CUKYCCIBPWEGNZ-UHFFFAOYSA-N 418.494 2.374 0 40 HEAB CN(CC(=O)Nc1ccccc1C(=O)NC1CC1)Cc1ccccc1N1CCOCC1 8187070 GXPQZCSUGVNWJH-UHFFFAOYSA-N 422.529 2.486 0 40 HEAB COC(=O)C1(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CCCCC1 8878177 QOEJIMHGJRWGKV-UHFFFAOYSA-N 408.520 2.467 0 40 HEAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)C(=O)NC1CC1 9218199 UQCLUEVZJFHXHZ-CQSZACIVSA-N 408.520 2.464 0 40 HEAB CNc1snc(C)c1C(=O)OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 10029526 BSTOSSDGTNEQTQ-UHFFFAOYSA-N 415.475 2.087 0 40 HEAB CCN(C(=O)[C@@H](C)OC(=O)c1cc2ccc(F)cc2nc1C)[C@@H]1CCS(=O)(=O)C1 10927484 VZJLBFZMCMBYDK-CZUORRHYSA-N 422.478 2.263 0 40 HEAB C=CCCC(=O)N1CCN(c2cccc3c2C(=O)N(Cc2ccncc2)C3=O)CC1 11840090 BWCONRFNUDMYBJ-UHFFFAOYSA-N 404.470 2.493 0 40 HEAB CCOC(=O)[C@@H]1[C@@H](c2cccc(Br)c2)NC(=O)N[C@@]1(O)C(F)(F)F 11859030 SBSIPQLIMBEUSG-CWSCBRNRSA-N 411.174 2.233 0 40 HEAB CCn1c(SCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccco1 12807055 HHRQNBNBRBADKY-UHFFFAOYSA-N 421.504 2.326 0 40 HEAB Cc1[nH]nc2c1[C@@H](c1cnn(C)c1)c1c(ncn3nc(-c4cc(C5CC5)[nH]n4)nc13)O2 17089807 QGINNQSODIBWGF-OAHLLOKOSA-N 414.433 2.443 0 40 HEAB Cc1c(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)[C@@H](C)CCc3ccco3)C2)cnn1C 17093223 FIVLMKMVWVZIEZ-DOTOQJQBSA-N 422.551 2.202 0 40 HEAB Cc1cc(C(F)(F)F)n2nc(C(=O)N3CCc4nc(C)nc(O)c4CC3)cc2n1 19116634 UAZSQMAXACOQKJ-UHFFFAOYSA-N 406.368 2.102 0 40 HEAB Cc1cnccc1C(=O)N1CCc2nc([C@@H]3CCCN3C(=O)C(C)(C)C)[nH]c(=O)c2C1 19239441 BVTDIMZOXFFESL-SFHVURJKSA-N 423.517 2.381 0 40 HEAB COc1ccc(-c2cc3nc([C@H](C)NC(=O)COC[C@@H]4CCCO4)nn3cn2)cc1 19574428 UATDZQLLICPASF-YOEHRIQHSA-N 411.462 2.173 0 40 HEAB COCCn1nnnc1[C@H](c1ccccc1F)N1CCN(Cc2ccccc2)CC1 19594099 WRMWNQZSBNAVIM-NRFANRHFSA-N 410.497 2.366 0 40 HEAB O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)c1ccccc1 20503889 RZNOYJSVSLLEPI-RJGXRXQPSA-N 419.573 2.344 0 40 HEAB biogenic,in-vitro Cc1cc(C(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)cc(S(N)(=O)=O)c1C 21485659 DSNXBEJXDLHURL-GFCCVEGCSA-N 401.444 2.105 0 40 HEAB CCCCCNC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1 22250307 QVSBMDZBLCOUMG-UHFFFAOYSA-N 404.916 2.046 0 40 HEAB O=C(CN1CCN(c2ccccn2)CC1)Nc1ccccc1C(=O)NCc1ccco1 23866093 SARZJNKPPXIGBI-UHFFFAOYSA-N 419.485 2.365 0 40 HEAB O=S(=O)(N1CCCCCC1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 24244913 MVIYDKJJKHGNSX-UHFFFAOYSA-N 411.553 2.037 0 40 HEAB Cc1cc(C(=O)COC(=O)CN2C(=O)CCC2=O)c(C)n1CCc1cccs1 24736466 CBWUXRILMRYCHL-UHFFFAOYSA-N 402.472 2.284 0 40 HEAB Cn1cc(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)cn1 25308660 NIHIGOQZEXBHBN-UHFFFAOYSA-N 402.501 2.481 0 40 HEAB O=C(NCCC(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1)c1ccco1 32676172 NYIDYTYJHDARPP-UHFFFAOYSA-N 405.882 2.276 0 40 HEAB CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H]3CCCc4ccccc43)c2)CC1 36385082 YTAGCHZQKQPFKP-NRFANRHFSA-N 413.543 2.430 0 40 HEAB CCn1nc(C)c(S(=O)(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)c1C 36614753 IALCSKPMMHPYLB-UHFFFAOYSA-N 410.927 2.320 0 40 HEAB COc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc(OC)c1 39477177 COHMZSSPCIKGTM-UHFFFAOYSA-N 412.398 2.153 0 40 HEAB Cc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)n1 40149814 RGNCLSDVFWGBAV-OAHLLOKOSA-N 417.487 2.201 0 40 HEAB O=S1(=O)C2(I)C=C[C@H]3[C@@H](C=C2)C31I 45074611 OELCWJJDCLUUMX-XEDAXZNXSA-N 420.009 2.049 0 40 HEAB C[C@@H](C(=O)NC[C@H]1CCCO1)S(=O)(=O)Cc1csc(Cc2ccccc2)n1 46178635 HZJXAAOJFYPXLJ-WMLDXEAASA-N 408.545 2.332 0 40 HEAB COC(=O)C1CCN(S(=O)(=O)NCc2ccnc(Oc3ccccc3)c2)CC1 48343306 XXOQFUBINNJHCH-UHFFFAOYSA-N 405.476 2.093 0 40 HEAB COc1ccccc1CNC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(C)ccc2O1 64988551 OAUFZNWDORQSSK-LJQANCHMSA-N 404.488 2.237 0 40 HEAB Cc1cccc2c(=O)n(CC(=O)N3CCCN(c4nc5ccccc5[nH]4)CC3)cnc12 70010143 OTXNBXWZLPIFKA-UHFFFAOYSA-N 416.485 2.320 0 40 HEAB Cc1ccc(NC(=O)COC(=O)c2ccc([C@@]3(C)NC(=O)NC3=O)cc2)cc1Cl 72312588 GAIFSYWCYJOXOU-HXUWFJFHSA-N 415.833 2.499 0 40 HEAB O=C(N1CCN(c2ccc(C(F)(F)F)cn2)CC1)C1(n2cnnn2)CCCCC1 72402494 UIQKXPPUPTWYHA-UHFFFAOYSA-N 409.416 2.095 0 40 HEAB CO[C@H](C)c1noc(CN2CCCN(CCC(=O)N3CCc4ccccc43)CC2)n1 79022046 SZMLVISSRVZBKE-QGZVFWFLSA-N 413.522 2.264 0 40 HEAB O=C(NC[C@@H](O)Cc1ccc(F)cc1F)[C@H](c1ccccc1F)N1CCOCC1 95940343 VIBRTTMIJMTDMK-JXFKEZNVSA-N 408.420 2.197 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2ccc(Br)cc2Cl)CCN1C[C@@H](C)O 95972918 MZILWNVLNITXMG-WDEREUQCSA-N 411.749 2.178 0 40 HEAB COc1ccccc1C[C@H](CNC(=O)CCCNC(=O)c1ccsc1)C(=O)O 95989881 NXUMSLOECJXLQB-MRXNPFEDSA-N 404.488 2.326 0 40 HEAB CCOC(=O)[C@@]1(C)Oc2cc(NC(=O)COc3ccccc3OC)ccc2NC1=O 96183238 QMTYTORIJBPRBE-NRFANRHFSA-N 414.414 2.365 0 40 HEAB COCCN1CCN(c2ccc3ccc(C(=O)N(C)Cc4ccccn4)cn23)CC1 96267349 QNMJSKSQDZMVDB-UHFFFAOYSA-N 407.518 2.375 0 40 HEAB CCCNC(=O)Cn1c(=O)/c(=C/c2ccc(Cl)cc2)s/c1=C/C(=O)C(C)(C)C 97993966 MKPHNCSHZQMNSX-XRWSEXJESA-N 420.962 2.314 0 40 HEAB CCN1C[C@]23C=C[C@@H](O2)[C@H](C(=O)NC2(c4ccc5c(c4)OCO5)CCCC2)[C@@H]3C1=O 100164344 SJVNKLMYHKLWMS-WEGMGINNSA-N 410.470 2.103 0 40 HEAB O=C(C1CCN([C@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1)N1CCCC1 101327539 CLKHZCYDMRGROS-KRWDZBQOSA-N 407.873 2.445 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21)Nc1cccc(Cl)c1 101387945 IHZJRGWYGHJROO-HOTGVXAUSA-N 401.785 2.411 0 40 HEAB COc1ccc(/C=C/C(=O)/N=c2/sccn2C)cc1S(=O)(=O)N1CCCCC1 102842677 QXZSJICSEUDSFJ-ABIRMIRCSA-N 421.544 2.411 0 40 HEAB COc1cc(Br)c(NC(=O)N2CCN(C[C@H](C)O)[C@H](C)C2)cc1OC 107508704 PQSYHZYOPLMTAV-NEPJUHHUSA-N 416.316 2.385 0 40 HEAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)c1 223240615 LSDHUSKTRGTPQA-CYBMUJFWSA-N 410.467 2.486 0 40 HEAB CCN1CCN(C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3F)c2)CC1 224157622 BSLLSSKNUPWUDX-UHFFFAOYSA-N 405.495 2.429 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccccc3C[C@@H]2C)cc1OC 226036822 NAZBQVVLJNDJGH-AWEZNQCLSA-N 404.488 2.302 0 40 HEAB CCN1CCN(C(=O)[C@@H]2C[C@H]3CC[C@H]2C[C@@]32NC(=O)c3ccc(OC)cc3O2)CC1 247958656 PMZKIISTLZKPTQ-GVKACGJPSA-N 413.518 2.114 0 40 HEAB Cn1cccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N2CCOCC2)CC1 257212394 CDFWBGBAZNILLY-KIFXHHALSA-N 411.546 2.329 0 40 HEAB COc1ccc(NC(=O)[C@]23C[C@H]2CN(Cc2ccccc2)S3(=O)=O)c(OC)c1 260832733 LOEADCUJJXYDNJ-YWZLYKJASA-N 402.472 2.247 0 40 HEAB COCC[C@@H](NC(=O)c1nnn(-c2ccc(Br)cc2)c1C1CC1)C(=O)O 557546951 KMONUXDINFPGOF-CYBMUJFWSA-N 423.267 2.127 0 40 HEAB COc1cccc(NC(=O)c2nc3c(s2)CCN(C(=O)[C@H]2CCOC2)CC3)c1 1565554257 WAQJOJTXLAHXPD-ZDUSSCGKSA-N 401.488 2.368 0 40 HEAB CCN1C(=O)C[C@H](C(=O)N2CC[C@H](c3cc(O)nc(O)n3)C2)[C@H]1c1cccc(C)c1 1640599378 BIPCILGQNCCFOW-TWOQFEAHSA-N 410.474 2.122 0 40 HEAB Cc1cc2ncnc(N3CCC(N(C)C4=NS(=O)(=O)c5ccccc54)CC3)c2[nH]1 2298139607 JISDXIJRIRIKHM-UHFFFAOYSA-N 410.503 2.316 0 40 HEAB COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 3614124 MVOUKYVSNOOTRJ-UHFFFAOYSA-N 402.516 2.469 0 40 HEAB Cc1ccccc1NC(=O)CSc1nc(C(C)C)nc2c1c(=O)n(C)c(=O)n2C 4139018 CPKMWFPAWLYLGJ-UHFFFAOYSA-N 413.503 2.190 0 40 HEAB Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)C(=O)NC2CCCC2)C(C)C)o1 4895627 QJZCOBOWZPQJFJ-MJGOQNOKSA-N 419.522 2.220 0 40 HEAB CC(C)OCCCNC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O 6344460 GDQGUIJNIIYUFD-UHFFFAOYSA-N 407.330 2.146 0 40 HEAB COc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)c1 7247390 HLPDQCAPJSVYLE-UHFFFAOYSA-N 406.460 2.116 0 40 HEAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CCN1C(=O)c2ccccc2C1=O 7706228 CUGUOMWBPCPSDV-OAHLLOKOSA-N 403.442 2.473 0 40 HEAB CSc1nc2nc(C)c(CC(=O)OCC(=O)N[C@@H]3CCCC[C@@H]3C)c(C)n2n1 7709217 KOTKGKQBBAWSSK-XHDPSFHLSA-N 405.524 2.244 0 40 HEAB COc1cccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3OC)n2N)c1 7736578 XSNYWXHAWWDJMS-UHFFFAOYSA-N 415.475 2.416 0 40 HEAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(OC)c1OC 8110097 REDFNEUZDCMRIM-XNTDXEJSSA-N 406.460 2.371 0 40 HEAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O 8624333 SCCLSJBMIHRBAX-RDPSFJRHSA-N 419.481 2.087 0 40 HEAB O=C(Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1)c1ccc(Cl)cc1 8849072 SQCLMEWEWJUPAZ-UHFFFAOYSA-N 400.797 2.232 0 40 HEAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)C1=O 9549206 USQDAVRZIYIFGU-NPMXOYFQSA-N 423.469 2.492 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@@H](C)Nc2ccc(N3CCCC3=O)c(OC)c2)CC1 10185117 RBOQHNSUHVMEMQ-OAHLLOKOSA-N 417.506 2.424 0 40 HEAB COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@@H](c2cccc(OC)c2)n2nnnc2N1 10232277 MWMRHUYZNUMQMC-GOSISDBHSA-N 421.413 2.015 0 40 HEAB CCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2Cc2cc(C)ccc2C)n(C)c1=O 12231725 MZUVOGCLCUKPJC-UHFFFAOYSA-N 406.490 2.384 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2nc3c(s2)CCC3)CC1 12849430 HOYLJIXSJFAOAE-UHFFFAOYSA-N 410.521 2.276 0 40 HEAB CCOC(=O)C1CCN(Cc2nc(CC(=O)Nc3ccccc3OC)no2)CC1 12951104 FBXWKLZJKIUTBM-UHFFFAOYSA-N 402.451 2.035 0 40 HEAB C[C@H](Oc1ccc(F)cc1)C(=O)N1CCN(c2ccc3nnc(C4CC4)n3n2)CC1 13701004 XWANAUYPVONOTO-AWEZNQCLSA-N 410.453 2.257 0 40 HEAB CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(O)c1 13945043 FCHZZPZJVYVLCB-UHFFFAOYSA-N 401.448 2.257 0 40 HEAB CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 14521727 MQADZPHWAIPKNX-FQEVSTJZSA-N 401.555 2.493 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1 16089021 DSVUSXKPBFVPAG-UHFFFAOYSA-N 404.488 2.383 0 40 HEAB CC1CCC2(CC1)NC(=O)N(NC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)C2=O 18038667 CITUGBHIEAKMNW-LQZXRHCMSA-N 408.499 2.165 0 40 HEAB C[C@H]1CN(C(=O)CN2C[C@H](c3ccc(F)cc3)[C@@H](c3csnn3)C2)C[C@@H](C)O1 19497245 KJXMCRCETQORSC-NONVJHHQSA-N 404.511 2.496 0 40 HEAB CCC(=O)N1CCC[C@@H](c2nc3c(c(=O)[nH]2)CN(C(=O)c2cccs2)CC3)C1 19498757 RTSBJISVGYDRBV-CYBMUJFWSA-N 400.504 2.146 0 40 HEAB COc1cccc(C(=O)N2CC[C@@H](c3nc(-c4cccnc4OC)cc(=O)[nH]3)C2)c1 19564245 RADFIRKSZVTACH-OAHLLOKOSA-N 406.442 2.479 0 40 HEAB Cc1cc(C)cc(C2(CNC(=O)C[C@@H]3C(=O)NCCN3C(C)C)CCOCC2)c1 19569537 RKWSFYDKPZBVQT-HXUWFJFHSA-N 401.551 2.067 0 40 HEAB CC(C)CNC(=O)c1cc([C@@H]2CN(CC(=O)N3CCC3)CCO2)nc2ccccc12 19762452 RXYICINBGNNPMD-NRFANRHFSA-N 410.518 2.226 0 40 HEAB CC(C)Oc1ccc(N(CC(=O)NCCN(C)c2ccccc2)S(C)(=O)=O)cc1 22401505 DMQLIQSLUJWKSR-UHFFFAOYSA-N 419.547 2.492 0 40 HEAB COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(F)c(F)c2)N2CCOCC2)cc1 23107480 WWQKFTPEDZEXGT-LJQANCHMSA-N 419.428 2.102 0 40 HEAB CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1nc2ccccc2c(=O)[nH]1 25499894 DZWLZPWRNXQUGF-UHFFFAOYSA-N 421.501 2.220 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)c(C(F)(F)F)c1 25907680 YOZTZIHBOWGZLM-LLVKDONJSA-N 407.414 2.274 0 40 HEAB CC[C@@]1(C)NC(=O)N(NC(=O)CN2Cc3ccccc3[C@H](c3ccccc3)C2)C1=O 26918788 XMIAUYVDHOVIRH-WMZHIEFXSA-N 406.486 2.386 0 40 HEAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC2(CC1)OCCO2 28023579 PGOMCBJFVSZEAC-UHFFFAOYSA-N 422.547 2.159 0 40 HEAB O=C(c1ccc2c(c1)OCO2)N1CCN(c2ncnc3cc4c(cc23)OCCO4)CC1 28556257 MKSFYNCFJGDOTB-UHFFFAOYSA-N 420.425 2.092 0 40 HEAB CCOc1ccc(C(=O)N2CCN(c3ncnc4c(C)nn(C)c34)CC2)cc1OCC 28557337 XLPPTGRRAQCVIQ-UHFFFAOYSA-N 424.505 2.432 0 40 HEAB Cc1cc(NC(=O)[C@@H](C)OC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)no1 32869296 ONIRDUGDLGFFRX-SNVBAGLBSA-N 407.345 2.264 0 40 HEAB CCOc1ccc2nc(NC(=O)CN(C)S(=O)(=O)c3cccnc3)sc2c1 33146530 RCBVLGRBRKEXAM-UHFFFAOYSA-N 406.489 2.349 0 40 HEAB Cn1cc([C@@H](C(=O)O)N2CCCN(c3ncccn3)CC2)c2cc(C(=O)O)ccc21 36358994 BLYXRFRAYXNUNL-SFHVURJKSA-N 409.446 2.005 0 40 HEAB CCN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1cc(F)ccc1OC 39986340 ZYXVHNVFJNOYJM-UHFFFAOYSA-N 410.423 2.212 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC1CCCC1 40140840 VSRJDGMTTZRUIC-UHFFFAOYSA-N 412.508 2.004 0 40 HEAB CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)O 43409581 GPXLMGHLHQJAGZ-GJYPPUQNSA-N 414.483 2.484 0 40 HEAB biogenic Cc1ccc([C@@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1 45365201 DIVOORZMOSVALY-QGZVFWFLSA-N 401.532 2.422 0 40 HEAB O=C(Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21)NCc1ccco1 57494149 YHBVIKQGIJIZTH-UHFFFAOYSA-N 417.393 2.402 0 40 HEAB COc1ccc(C2=CCN(C(=O)C3=NN(c4ccccc4)[C@H](C(N)=O)C3)CC2)cc1 60883328 ZIWOLRHQMDCPMR-NRFANRHFSA-N 404.470 2.431 0 40 HEAB Cc1ccc(NC(=O)COC(=O)c2ccc([C@]3(C)NC(=O)NC3=O)cc2)cc1Cl 72312589 GAIFSYWCYJOXOU-FQEVSTJZSA-N 415.833 2.499 0 40 HEAB C[C@H](c1ccc(F)cc1)N1C[C@H](C(=O)N(C)C)[C@]2(COc3ccccc3C(=O)N2)C1 72334347 CBUXAXLAIYBTRO-NFHUAXAMSA-N 411.477 2.468 0 40 HEAB Cc1nc(C2CCN(C(=O)C[C@H](C)n3ccnc3)CC2)nc(N2CCOCC2)c1C 72337197 YHKVRSSOUWHPBJ-INIZCTEOSA-N 412.538 2.484 0 40 HEAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N[C@@H](C)CO[C@@H]1CCOC1 79057731 IUEVLRHVNOWSCX-GXFFZTMASA-N 415.416 2.003 0 40 HEAB O=C(CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1)NCc1ccccc1Cl 95357437 OBARATKUTJLTIR-UHFFFAOYSA-N 418.900 2.352 0 40 HEAB CC(C)S(=O)(=O)c1ccc(CC(=O)NCCn2ccc(-c3ccccn3)n2)cc1 96098908 PJQYWJGFZSZLBI-UHFFFAOYSA-N 412.515 2.486 0 40 HEAB O=C(c1ccno1)N1CC[C@@H]2CN(Cc3cccc(Cl)c3)S(=O)(=O)[C@@H]2CC1 96145430 VETSRSNHCOEXCJ-RHSMWYFYSA-N 409.895 2.394 0 40 HEAB CC[C@@]1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1 96793171 JCWXEQSECOHURK-QFIPXVFZSA-N 406.394 2.356 0 40 HEAB O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccnn1Cc1cccc(Cl)c1 106744534 UHBCSPNBWPOSQX-YXUGBTPSSA-N 410.861 2.330 0 40 HEAB CCOC(=O)CN(c1cccc(C(=O)OC)c1)S(=O)(=O)c1ccc(OC)cc1 224869265 ZRONMVBWCXUAGJ-UHFFFAOYSA-N 407.444 2.240 0 40 HEAB Cc1ccc(-c2noc(CNC(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1 225425909 LEYVDSQYEIEONB-UHFFFAOYSA-N 400.460 2.225 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccccc1F 225563825 KOEYKIXYTZJHTQ-UHFFFAOYSA-N 422.478 2.427 0 40 HEAB Cc1cc(C)n(CCOc2ccc(CN3CCC[C@@]3(C)C(=O)NCCO)cc2)n1 257236183 HBCPWCQYZLESSW-QFIPXVFZSA-N 400.523 2.042 0 40 HEAB O=S(=O)(N1CCCC1)N1CCC2(CC1)Oc1c(O)cccc1[C@H]1OCCC[C@@H]12 257252419 JUSNSMKBNXQCNI-FUHWJXTLSA-N 408.520 2.428 0 40 HEAB NC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)C2(c3cccc(F)c3)CCOCC2)C1 257323619 WLCQYHJUFXEDNB-QHCPKHFHSA-N 411.477 2.315 0 40 HEAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCOC)c2)cc1 408602216 IJLHHGNKJHPEPS-UHFFFAOYSA-N 420.487 2.349 0 40 HEAB CCN1CCN(C(=O)Cc2ccc(NC(=O)c3ccc4nc(O)n(C)c4c3)cc2)CC1 505377455 PQONVQSVKNKATI-UHFFFAOYSA-N 421.501 2.238 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)c1 575421245 ISIXOZOJLPEHLQ-HNNXBMFYSA-N 409.485 2.210 0 40 HEAB COc1ccc(OC)c(C(=O)N2CCC[C@@]3(CCN3CC(=O)N3CCCC3)C2)c1 585101738 CVNCHIZTGFHBEF-JOCHJYFZSA-N 401.507 2.007 0 40 HEAB CCn1cnc2c(N3C[C@@H]4CN(C(=O)Nc5ccccc5OC)C[C@H]4C3)ncnc21 1888930296 OLJWTKIFOUBOAK-HUUCEWRRSA-N 407.478 2.455 0 40 HEAB O=S(=O)(c1ccc2c(c1)CCO2)N1CCC[C@@]2(CCCN(c3ncccn3)C2)C1 2056224250 NIQSKZRCSIJXNI-OAQYLSRUSA-N 414.531 2.483 0 40 HEAB Cn1c(=O)c2c(n3c(SCC(N)=O)nnc13)-c1ccccc1CC21CCCCC1 718898 YIUCHZVTABFAAU-UHFFFAOYSA-N 409.515 2.430 0 40 HEAB CCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)C1 2624693 WLZZXROTYZJZBQ-HNNXBMFYSA-N 410.426 2.491 0 40 HEAB O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)NC(=O)NCc1ccccc1 2635449 BKJQNZIHKVFPHS-UHFFFAOYSA-N 404.352 2.385 0 40 HEAB COc1ccc(CNC(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)cc1 3362305 GJCHFKXRVCXXDU-FQEVSTJZSA-N 401.850 2.432 0 40 HEAB COc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 3609782 ACROIKWQTOUGLQ-UHFFFAOYSA-N 424.906 2.261 0 40 HEAB COc1ccc(Cl)cc1-n1ccn(CC(=O)NCCc2ccccc2)c(=O)c1=O 4569965 AFDJJZVHYBZSCO-UHFFFAOYSA-N 413.861 2.020 0 40 HEAB CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(S(C)(=O)=O)n2c1CCC2 5664574 KWVSDLFYBYPUFA-UHFFFAOYSA-N 415.512 2.107 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1C 7709716 YVTKHUBHQDCKIV-UHFFFAOYSA-N 423.560 2.040 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cn1cnc2ccccc2c1=O 8152381 IPFUZXHHVRBFOJ-UHFFFAOYSA-N 414.849 2.156 0 40 HEAB COc1ccc(NC(=O)c2ccc(COC(=O)[C@H]3CCS(=O)(=O)C3)cc2)cc1 11010889 LWSMMZIVOQBEQP-INIZCTEOSA-N 403.456 2.425 0 40 HEAB C[C@H](CC(=O)N1CCC[C@H](c2cc3nc4c(c(O)n3n2)CCCC4)C1)n1cncn1 12154016 CTDSHPSSVXPVCR-CABCVRRESA-N 409.494 2.263 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)N(C)C)cc1OC 12196589 CUYIPGZCUWGCJY-HNNXBMFYSA-N 408.476 2.014 0 40 HEAB O=C(CCc1nc2ccccc2s1)N1CCN(CC(=O)N2CCCCC2)CC1 12396290 JWXXVWLOOXLWIS-UHFFFAOYSA-N 400.548 2.386 0 40 HEAB Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2ccccc21 12560663 KIBHSZAYIAORBB-VXPUYCOJSA-N 417.512 2.002 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1 13027260 DTFMAJGTECLGTR-INIZCTEOSA-N 404.444 2.159 0 40 HEAB Cn1nnc2c(N3CCN(C(=O)c4ccccc4SC(F)F)CC3)ncnc21 13532883 RGPGUVZWGVSRRU-UHFFFAOYSA-N 405.434 2.035 0 40 HEAB CC1CCN(CCCNC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)CC1 13672100 NIEUQBODDDNVCL-UHFFFAOYSA-N 401.960 2.344 0 40 HEAB COc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3ccccn3)CC2)cc1 13693451 KWCMBGVZQFKKEE-UHFFFAOYSA-N 417.531 2.491 0 40 HEAB COc1ccc(C(=O)Nc2nnc(C)o2)cc1S(=O)(=O)N(C)Cc1ccccc1 14161317 DUOOZEGGLSFBQJ-UHFFFAOYSA-N 416.459 2.460 0 40 HEAB Cc1nn(C(=O)c2ccc3c(c2)OCO3)c(C)c1S(=O)(=O)N1CCC(C)CC1 16976230 FJGOKBYILYLWSH-UHFFFAOYSA-N 405.476 2.338 0 40 HEAB C[C@H](OC(=O)c1csc(S(N)(=O)=O)c1)C(=O)Nc1ccc(Cl)cc1F 18389107 DLTGUJWWMOWMDI-ZETCQYMHSA-N 406.844 2.372 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2ccc(COC)cc2)NC(=O)N[C@@H]1c1ccco1 18411425 ZJPUDNKJOUDWRE-GOSISDBHSA-N 414.414 2.454 0 40 HEAB CCn1cc(S(=O)(=O)N2CCO[C@H](c3nc(Cc4cccs4)no3)C2)c(C)n1 19524666 WIRQUGRZUKXEGV-AWEZNQCLSA-N 423.520 2.009 0 40 HEAB C[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCN(S(=O)(=O)N4CCCC4)C3)cc2N1 19574974 DLBNZHHWQVFUBF-MBNYWOFBSA-N 407.462 2.321 0 40 HEAB CN(C)c1ncc2c(=O)[nH]c(C3CCN(C(=O)c4cc(C5CC5)on4)CC3)cc2n1 19585747 QVTGOAUJKFGNBW-UHFFFAOYSA-N 408.462 2.269 0 40 HEAB COc1ccc(CN2CCC3(CC2)NC(=O)N(C)C3=O)cc1OCc1ccccn1 19716013 GYJBQSMEUGRQFM-UHFFFAOYSA-N 410.474 2.185 0 40 HEAB CCN(CC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NS(C)(=O)=O)[C@@H](C)[C@@H]2[C@H]1O 20467374 UJRAYYXGAWWAFX-GIPXKHMCSA-N 402.601 2.232 0 40 HEAB biogenic,in-vitro COc1cccc(CCCNC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c1 20491925 GVJYYIIPDBFRFQ-UHFFFAOYSA-N 423.510 2.196 0 40 HEAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)CC3 25452749 OVZUFOKGUUEFFA-HUUCEWRRSA-N 423.469 2.014 0 40 HEAB CCS(=O)(=O)N1CCC(NC(=O)/C=C/c2ccc(Br)cc2)CC1 25954896 BEBURGGXIMPLQK-VMPITWQZSA-N 401.326 2.393 0 40 HEAB NS(=O)(=O)c1ccc(OCCOC(=O)CCc2cnn(-c3ccccc3)c2)cc1 26476717 BLVCIVNHRZDWGU-UHFFFAOYSA-N 415.471 2.075 0 40 HEAB CN(C[C@H]1COc2ccccc2O1)C(=O)CCCN(C)S(=O)(=O)c1cccs1 40025436 MKMWUBDGWRVSDY-HNNXBMFYSA-N 424.544 2.447 0 40 HEAB C[C@H](Cn1ccnc1)NC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 40092462 NQMHAIWZWGQDEI-CQSZACIVSA-N 404.517 2.242 0 40 HEAB CCOC(=O)N1CCC(NC(=O)CCn2nc(-c3ccc(F)cc3)ccc2=O)CC1 41254623 KKDWVIBNQDBAIJ-UHFFFAOYSA-N 416.453 2.177 0 40 HEAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)CN1C(=O)CNC1=O 57577265 VAJNXZNOGNTEEG-UHFFFAOYSA-N 403.442 2.050 0 40 HEAB CCOc1cc(C(=O)NS(=O)(=O)c2cncc(Br)c2)ccc1OC 65566187 QVPUDJPRKFIHHE-UHFFFAOYSA-N 415.265 2.370 0 40 HEAB CCOC(=O)C1=C(CN2CCCN(C)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 67286587 GZEPULFLGNGOMV-HXUWFJFHSA-N 400.523 2.058 0 40 HEAB CS(=O)(=O)c1cnc(-c2ccncc2)nc1[C@H]1CCCN(C(=O)c2ccncc2)C1 72335803 HYSQAIUVBZJEQF-KRWDZBQOSA-N 423.498 2.357 0 40 HEAB CNc1cc([C@@H]2CC(=O)N(CCOC)C2)nc(C2CCN(C(=O)C(C)(C)C)CC2)n1 72341533 ZXNPNYWHSBCKIE-MRXNPFEDSA-N 417.554 2.233 0 40 HEAB C[C@@H](C(=O)N[C@H](C)c1ccc(F)cc1)N1CCC(OCCN2CCOCC2)CC1 78972805 FNXBHKZKWSKYRN-MSOLQXFVSA-N 407.530 2.205 0 40 HEAB COc1ccc(-c2csc3nc(C)nc(N4CC(OCC(N)=O)C4)c23)cc1OC 78998781 VVZOLABULPZMLT-UHFFFAOYSA-N 414.487 2.374 0 40 HEAB CC(C)COC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102162502 QAZXCDJTFJOHJY-OXMKXFLHSA-N 422.481 2.491 0 40 HEAB OC[C@@H]1O[C@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@H](O)[C@@H]1O 138361877 AHFWIQIYAXSLBA-OUJGAGHGSA-N 404.459 2.146 0 40 HEAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222908721 YRJKBKBKFBFSLV-KRWDZBQOSA-N 421.497 2.269 0 40 HEAB O=C(Nc1cccc(CS(=O)(=O)N2CCCCC2)c1)[C@@H]1CO[C@@H]2C=CC=C[C@@H]2O1 223218994 RBCHDPZKMSJUGK-AABGKKOBSA-N 418.515 2.219 0 40 HEAB COC[C@@H](C)NC(=O)CCc1nc(-c2ccc(I)cc2)no1 225840397 TWJOCVXHXNVPMH-SNVBAGLBSA-N 415.231 2.425 0 40 HEAB O=C(NCc1cccnc1N1CCOCC1)c1ccc(OCC2CCOCC2)nc1 253403655 QHHYBOVYAQTKMM-UHFFFAOYSA-N 412.490 2.049 0 40 HEAB CCN(CC)CCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C)ccc1C 575423722 QWEQDYHSZGKWBJ-GOSISDBHSA-N 416.609 2.213 0 40 HEAB Cc1cc(CNC(=O)[C@@H](Cc2ccccc2)n2nnnc2C)cc(N2CCCC2)n1 583176309 HPPSNDDREYKCMP-HXUWFJFHSA-N 405.506 2.385 0 40 HEAB CC[C@@H]1Oc2ccc(S(=O)(=O)NC(=O)c3cc(CC(C)C)no3)cc2NC1=O 585281224 HIPKZLFNNUIDAJ-AWEZNQCLSA-N 407.448 2.101 0 40 HEAB Cc1nn(C)c(C)c1/C=C/C(=O)N1CCC[C@H](c2nccnc2Nc2ncccn2)C1 585292076 JOPJACHJKNVPBT-OZSKJFCKSA-N 418.505 2.780 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cc1 691977 ZULVZDBRHBQOIV-MRXNPFEDSA-N 410.517 2.253 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)Cc2ncc(C(F)(F)F)cc2Cl)cc1 1394426 SLAWHPROLBXPMF-UHFFFAOYSA-N 421.828 2.303 0 40 HEAB CCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)C1CCCC1 4161220 ABMZQPNTMSXCHC-CQSZACIVSA-N 421.567 2.437 0 40 HEAB CC(=O)c1ccc(NC(=O)Cn2c(CC(=O)N3CCOCC3)nc3ccccc32)cc1 5265037 OWORPOMZQWLDJL-UHFFFAOYSA-N 420.469 2.279 0 40 HEAB CCCCN(C(=O)CN(C)c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 6910342 WXMLRDYMQPATRP-UHFFFAOYSA-N 401.511 2.044 0 40 HEAB C[C@@H](NC(=O)COC(=O)CN1C(=O)C(=O)c2ccccc21)c1cc2ccccc2o1 7400541 CPPVKOYEIWNXSH-CYBMUJFWSA-N 406.394 2.383 0 40 HEAB COC(=O)CCNC(=O)c1cc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)ccc1Cl 8156381 NVMNCELSTSXCOK-CHWSQXEVSA-N 416.927 2.300 0 40 HEAB O=C1Oc2ccc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@@H](C(=O)O)[C@H]12 9075414 YADKFDAQGLEUEA-QXFUBDJGSA-N 414.258 2.425 0 40 HEAB COc1ccc(NC(=O)CCCNC(N)=O)cc1NS(=O)(=O)c1ccc(F)cc1 9285150 XSWJWDUSLAXFKP-UHFFFAOYSA-N 424.454 2.022 0 40 HEAB CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCc1cccc(F)c1 10101494 AQHKRQKNTYJPDP-SFHVURJKSA-N 403.479 2.248 0 40 HEAB CN(C)c1ccc(C(=O)OCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)cc1 11030955 GMITUSPPHFGVSP-IBGZPJMESA-N 422.547 2.258 0 40 HEAB O=C1CN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2cccs2)c2ccccc2N1 12234873 DLWJCSAWVBYJFT-OAHLLOKOSA-N 405.501 2.277 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N(C)Cc2ccccc2N2CCOCC2)c1 12763146 PWBOVGIBOZIVHC-UHFFFAOYSA-N 406.504 2.361 0 40 HEAB COc1ccc(C)cc1N(CC(=O)NCCCN(C)C)S(=O)(=O)c1ccccc1 13632302 JQSJIDWABKSREK-UHFFFAOYSA-N 419.547 2.267 0 40 HEAB COCCNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13678786 NOYLPXHUHFWPMC-GFCCVEGCSA-N 409.335 2.298 0 40 HEAB C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c1ccccc1F 14185473 OANDLCWUFZXDSF-QLFBSQMISA-N 414.499 2.215 0 40 HEAB Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccco2)CC3)ccc1F 15780663 OLMSXOMLPYKSDT-UHFFFAOYSA-N 408.451 2.381 0 40 HEAB CCN1CCN([C@H](c2cccc(OC)c2OC)c2nnnn2Cc2ccccc2)CC1 19528045 YPPALKIYVKFANO-OAQYLSRUSA-N 422.533 2.466 0 40 HEAB Cc1sc2nc(C)n(CC(=O)N3CCN(c4nccs4)CC3)c(=O)c2c1C 19561251 PAUGSBNLDIXMFD-UHFFFAOYSA-N 403.533 2.189 0 40 HEAB CC1=NN(CCC(=O)N[C@H]2CCc3ccc(S(=O)(=O)NC4CCCC4)cc32)CC1 19749524 RGRWXVYGOJVTHK-FQEVSTJZSA-N 418.563 2.483 0 40 HEAB COc1ccc(Cc2nnc(SCC(=O)N(C)Cc3cccs3)n2N)cc1 23636071 VWKQUHNRGSQBIA-UHFFFAOYSA-N 403.533 2.404 0 40 HEAB CCCc1sc(C(=O)NCCS(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1CC 29182819 PEDHDKZMQOJBCF-OKILXGFUSA-N 402.582 2.432 0 40 HEAB C[C@@H](C(=O)Nc1ncc(Cl)cc1Cl)n1nnc(-c2ccc(C(N)=O)cc2)n1 31761517 IMLJDUMFPLGHML-QMMMGPOBSA-N 406.233 2.341 0 40 HEAB CC(=O)OCC(=O)[C@]1(O)CC[C@]2(O)[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 33864475 YMEARCSRSRFMKW-OORKMCPKSA-N 404.503 2.497 0 40 HEAB Cc1ccc2occ([C@H]3CC(=O)Nc4c3c(C)nn4-c3ccc(=O)[nH]n3)c(=O)c2c1 36365705 NNMJUXVQXSZTOB-GFCCVEGCSA-N 403.398 2.153 0 40 HEAB O=C(CN1CCN(C(=O)CN2CCCc3ccccc32)CC1)Nc1ccc(F)cc1 36413047 INFOBLWBSBGIGW-UHFFFAOYSA-N 410.493 2.361 0 40 HEAB CCOC(=O)c1ccc(C)c(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1 38752991 NHUKCDHBTJNTPK-SFHVURJKSA-N 418.471 2.337 0 40 HEAB CCOC(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1 40059797 OBNVWWQCIDFMKV-HNNXBMFYSA-N 409.508 2.278 0 40 HEAB O=C(CCNc1ncccn1)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1 40154047 AMVRISGNGBQZSK-UHFFFAOYSA-N 407.396 2.282 0 40 HEAB Cc1ccc(OC[C@@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 44852989 FCSVKORZVHQHRX-BEFAXECRSA-N 404.488 2.106 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)[C@@H](C)C(=O)N[C@@H]2CCOc3ccccc32)cc1 47661849 CLEHTGAGUPSXHY-SCLBCKFNSA-N 402.472 2.447 0 40 HEAB Cn1c(=O)c2ccc(C(=O)Nc3cccc(COCc4ccco4)c3)nc2n(C)c1=O 48231101 CLAIHLHAQBLTBX-UHFFFAOYSA-N 420.425 2.194 0 40 HEAB Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)N2CCN(c3ccccc3O)CC2)cc1 57435567 XVEJSXMLKQBAHK-SFHVURJKSA-N 410.518 2.308 0 40 HEAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCC(O)CC3)cc2c1 57530879 UPZRDJOFPIDSQA-LJQANCHMSA-N 410.522 2.433 0 40 HEAB Cc1cc(NC(=O)[C@H](C)SCC(=O)N2CCC(c3n[nH]c(C4CC4)n3)CC2)no1 58251279 GLWRNHIIBPKNJS-LBPRGKRZSA-N 418.523 2.445 0 40 HEAB CCOc1ccccc1-n1ccn(CC(=O)NCc2cccc(Cl)c2)c(=O)c1=O 67319836 FXUBRROZBYLDIW-UHFFFAOYSA-N 413.861 2.368 0 40 HEAB COC(=O)/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@]2(C)CCCC(C)(C)[C@@H]12 72320539 JAGNFEYYASZAOT-OKBKIKFVSA-N 404.459 2.244 0 40 HEAB biogenic,in-vitro COc1ccc2c(c1)O[C@]1(CCC(=O)N([C@@H](C)C(=O)N3CCCC3)CC1)CC2=O 72327699 ZRCWDTDQCVJVDF-NYHFZMIOSA-N 400.475 2.423 0 40 HEAB CCCn1c(CN2CCc3c(O)nc(N4CCOCC4)nc3C2)nc2ccccc21 72335525 PEFQSPFGLMQKEB-UHFFFAOYSA-N 408.506 2.337 0 40 HEAB COCCN1C[C@@H](c2cc(N(C)C)nc(CN(C)Cc3ccccc3C)n2)CC1=O 72352059 WTHKHKZOSZOQAX-IBGZPJMESA-N 411.550 2.445 0 40 HEAB COc1ccc(C(=O)N2CCC(c3ccc(C(=O)NC[C@H]4CCCO4)cn3)CC2)cn1 72374423 CXZZJGUTFZFAKA-LJQANCHMSA-N 424.501 2.414 0 40 HEAB COc1ccccc1N1CCN(C[C@H](CC(=O)Nc2cccc(O)c2)C(=O)O)CC1 72405155 LUNIWUULECKQHT-INIZCTEOSA-N 413.474 2.252 0 40 HEAB COc1ccc(/C=c2/sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)c(OC)c1 95959923 KDJNCTCUNMGKOV-WENWWWKYSA-N 423.450 2.228 0 40 HEAB COc1cccc(-n2nc(C)c([C@H]3COCCN3C(=O)c3nccnc3N)c2C)c1 95998532 NGORFVOICILUOU-QGZVFWFLSA-N 408.462 2.084 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@@H]21)Nc1ccccc1F 101169039 IXXYABAZZBPDFU-JKSUJKDBSA-N 403.320 2.036 0 40 HEAB Cc1nn(C)c(C)c1CNc1c(N2CCN(c3cccc(Cl)c3)CC2)c(=O)c1=O 101702800 MABFYEODPDQGFB-UHFFFAOYSA-N 413.909 2.225 0 40 HEAB COc1cc2c(cc1OC)CN([C@@H]1CC(=O)N(c3ccc4c(c3)OCO4)C1=O)CC2 102332242 CRBGNKHOCCAQKF-MRXNPFEDSA-N 410.426 2.123 0 40 HEAB Cn1c(=O)n2n(c1=O)C1(COC(c3ccccc3)c3ccccc3)[C@@H]3[C@@H]4C2[C@H]2[C@@H]([C@@H]34)[C@H]21 104283239 QXZGEFKPNBLQFJ-YSQNTTAESA-N 413.477 2.156 0 40 HEAB C[C@H](Oc1ccccc1C(F)(F)F)C(=O)N1CCC[C@H]([C@]2(C)NC(=O)NC2=O)C1 107070210 VOSGNMKOIJJYAF-PZROIBLQSA-N 413.396 2.309 0 40 HEAB COc1ccc(S(=O)(=O)N2CC[C@@H](S(=O)(=O)Cc3ccco3)C2)cc1Cl 206695228 QPCATLCKHUXIFX-CQSZACIVSA-N 419.908 2.320 0 40 HEAB CCOC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 222000122 DGAIGWIEGQQYBQ-DBYOASNMSA-N 422.481 2.121 0 40 HEAB COC(=O)c1cc(S(=O)(=O)NCc2ccccc2CN2CCOCC2)ccc1C 223859764 NPFUWHFERGLTKD-UHFFFAOYSA-N 418.515 2.092 0 40 HEAB O=C(NC[C@H]1CC[C@H](C(=O)NCCN2CCc3ccccc32)CC1)c1ccc(=O)oc1 257288140 PTABIEVUPLJKAY-UAPYVXQJSA-N 423.513 2.355 0 40 HEAB COC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(Br)c(OC)cc1OC 408605734 GOEZHZJTXLPNPJ-CYBMUJFWSA-N 401.282 2.432 0 40 HEAB CC(=O)Nc1ccc(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)cc1 408703743 XXDTWHZXAWIFTQ-UHFFFAOYSA-N 405.476 2.054 0 40 HEAB O=C(CCc1ccccc1)N1CC[C@](O)(CNCc2ccc(Cl)cc2)[C@@H](O)C1 585289463 HBMXIWWNHROCNZ-UNMCSNQZSA-N 402.922 2.387 0 40 HEAB CSC[C@H](C(=O)N1CCN(c2ccccc2)CC1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 601570464 IHFWZSXFTPEPLW-GBESFXJTSA-N 415.559 2.242 0 40 HEAB Cc1nc(-n2cccc2)sc1C(=O)N1CCCc2cnc(N3CCOCC3)nc21 675008281 NOJFTNHWQZPLRZ-UHFFFAOYSA-N 410.503 2.462 0 40 HEAB Cc1nc(-c2ccc(S(=O)(=O)N3CCN(c4nccs4)C(=O)C3)cc2)co1 1775966183 TYHBEVIPUQODAD-UHFFFAOYSA-N 404.473 2.144 0 40 HEAB O=C(CNC(=O)c1ccccc1)NCC(=O)OCC(=O)c1cccc2ccccc12 2079614 LEJWKZUNHDYQOF-UHFFFAOYSA-N 404.422 2.112 0 40 HEAB CCn1cc(C(=O)NCc2cccnc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 2266668 CXVOGHIYLRUHFP-UHFFFAOYSA-N 423.492 2.237 0 40 HEAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 3240537 POOYKPZSZBAIEJ-CQSZACIVSA-N 402.472 2.072 0 40 HEAB CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3ccccc3F)C2)cc1 4036178 LTDRZLYUKSUHNN-KRWDZBQOSA-N 411.480 2.308 0 40 HEAB Cc1cc2occ(CC(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c2cc1C 4493486 RECQZPNIMMDDJG-UHFFFAOYSA-N 416.455 2.421 0 40 HEAB CC(C)CNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CCNCC2)n1 4676177 IAJVOBNXFIHPLP-UHFFFAOYSA-N 402.343 2.221 0 40 HEAB O=S(=O)(N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1cccs1)c1cccs1 4694410 JGUXBPYJTLTAIG-RYUDHWBXSA-N 406.576 2.378 0 40 HEAB CCOc1ccc(-c2cc(C(F)(F)F)n(C3=NNC(=N)Cc4ncnn43)n2)cc1 4942627 FKMVZMWAEBGWFU-UHFFFAOYSA-N 404.356 2.349 0 40 HEAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(F)cc1 5341594 JNUWDWCCCPKLNS-HNNXBMFYSA-N 422.478 2.103 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3cccc(C)c3)no2)cc1 5450964 DMQYDYDFAOETLM-UHFFFAOYSA-N 414.487 2.290 0 40 HEAB COCCNC(=O)Cn1nc(C)c(NC(=O)c2cc(-c3ccc(F)cc3)no2)c1C 6872711 PXSGGLWNVYFUFT-UHFFFAOYSA-N 415.425 2.309 0 40 HEAB CCOc1cc(C(=S)N2CCN(C)CC2)cc(I)c1O 6958936 ZAJTTZRJWAKSOI-UHFFFAOYSA-N 406.289 2.318 0 40 HEAB O=C(COC(=O)CNC(=O)c1cccc(Br)c1)NCc1cccs1 7737418 DEAZCJFUAZSZHG-UHFFFAOYSA-N 411.277 2.100 0 40 HEAB Cc1cc(C)cc(-n2nnnc2SCCN2C(=O)c3ccccc3S2(=O)=O)c1 7778390 JLOAOFBVWZUUJT-UHFFFAOYSA-N 415.500 2.216 0 40 HEAB CN(C)CCNc1sc(S(C)(=O)=O)nc1S(=O)(=O)c1ccc(Cl)cc1 8912364 FBUZGBDUPBWPOY-UHFFFAOYSA-N 423.969 2.006 0 40 HEAB CCc1[nH]c(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c(C)c1C(=O)OC 9335618 KIPSIIWFFZMWHQ-LBPRGKRZSA-N 416.430 2.263 0 40 HEAB O=C([C@@H]1CN(C(=O)/C=C/c2ccc3c(c2)OCO3)c2ccccc2O1)N1CCOCC1 9619086 SJINNMNEXLWEIX-PVHVJQTOSA-N 422.437 2.082 0 40 HEAB Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccccc3)nnc1n2Cc1ccc(Cl)cc1 9827683 VIHBRZSTHAQJBZ-UHFFFAOYSA-N 406.833 2.440 0 40 HEAB COc1ccc([C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)c2nccn2C)cc1 10749364 MBYZDZXAIKWODY-LJQANCHMSA-N 415.471 2.268 0 40 HEAB COc1ccc(C(=O)N2CCC[C@@H](c3ccnc4ncnn34)C2)cc1Cn1cccn1 12129038 CAWVLSNQMGKNAF-QGZVFWFLSA-N 417.473 2.398 0 40 HEAB C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1)C(=O)NC1CCCCC1 12795287 AVVHJXWCWXYOBK-GFCCVEGCSA-N 418.462 2.014 0 40 HEAB O=C(Nc1ccccc1)[C@@H]1[C@H]2C=C[C@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@H]13)O2 12894602 NLDQLSMOJYDIMK-OYWYANMWSA-N 404.422 2.336 0 40 HEAB biogenic Cc1n[nH]c(=O)c2c(NC(=O)CSc3nnc(-c4ccncc4)n3C)oc(C)c12 12985904 UQRTUVQJZWYXPE-UHFFFAOYSA-N 411.447 2.054 0 40 HEAB COc1ccc(N(C)S(C)(=O)=O)cc1C(=O)N1CCN(c2ccccc2F)CC1 13582948 DJCSFPDEQWJOCB-UHFFFAOYSA-N 421.494 2.193 0 40 HEAB C[C@H]1CN(C(C)(C)CNC(=O)CCCN2C(=O)c3ccccc3C2=O)C[C@H](C)O1 14247137 ALJDHLRVKXQNKJ-HOTGVXAUSA-N 401.507 2.067 0 40 HEAB COc1ccc(-n2ccn3c(CCC(=O)NCc4ccc(C)cc4)nnc3c2=O)cc1 15736443 CYLHRCHMQGFUPQ-UHFFFAOYSA-N 417.469 2.446 0 40 HEAB O=C(C[C@H]1C=CCC1)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(C1CCOCC1)CC2 19014476 PJHRBTUYFGMKHG-OXJNMPFZSA-N 412.534 2.327 0 40 HEAB CC(=O)NCC(=O)N1CCc2nc(N3CCCC3)nc(Oc3ccc(F)cc3)c2C1 19021375 RMERDGOYDUWNSC-UHFFFAOYSA-N 413.453 2.029 0 40 HEAB Fc1ccc(N2C(c3ccccc3)=N[C@@H](N3CCOCC3)[C@@H]2N2CCOCC2)cc1 19327833 IPDTYKYULOEANP-XZOQPEGZSA-N 410.493 2.409 0 40 HEAB COc1ccc([C@@H]2CN(C(=O)C3CC3)[C@H]3CCN(C(=O)c4cnccn4)C[C@H]32)cc1 19557287 BVLGPDVJJRYKOM-ZJOUEHCJSA-N 406.486 2.352 0 40 HEAB Cc1ncsc1-c1nnc([C@H]2CCCCN2S(=O)(=O)c2cnn(C)c2C)o1 19562740 JCKXEDYWNPTFHU-GFCCVEGCSA-N 408.509 2.459 0 40 HEAB CC(C)(C)NC(=O)[C@H]1[C@@H](C(=O)NCCc2ccncc2)[C@@]1(C)C(=O)c1ccccc1N 19576076 WRWJKFOXIOWHKP-XLNZFTOWSA-N 422.529 2.372 0 40 HEAB Cc1ccccc1-n1ncc2c1N=C(O)C[C@@]21C(=O)N(CC(N)=O)c2ccccc21 20732563 BPZWVATYMCWZAY-QFIPXVFZSA-N 401.426 2.290 0 40 HEAB CCOc1ccc(C(=O)N[C@@H](C(=O)NC[C@@H]2CN(CC(C)C)CCO2)C(C)C)cc1 23240062 HPYULEWSFNSJGW-NHCUHLMSSA-N 419.566 2.313 0 40 HEAB Cc1ccccc1Nc1nc(N)nc(CN2CCN(C(=O)c3ccccc3)CC2)n1 23873164 YJXYTECWJFOMBK-UHFFFAOYSA-N 403.490 2.464 0 40 HEAB COc1cc(N2C[C@@H](C(=O)Nc3c(C)nn(C)c3C)CC2=O)cc(OC)c1OC 32455671 LTYPQRUBNITVHZ-ZDUSSCGKSA-N 402.451 2.054 0 40 HEAB O=C(NCCn1ncc2c(N3CCCCC3)ncnc21)C(=O)c1c[nH]c2ccccc12 35590521 SQRAVZFDNWCAHY-UHFFFAOYSA-N 417.473 2.297 0 40 HEAB CCN(C(=O)[C@H](C)Sc1nnc([C@H]2CCS(=O)(=O)C2)n1C)C1CCCCC1 36395458 RENNMMAYVVLMIG-KBPBESRZSA-N 414.597 2.379 0 40 HEAB CSc1nc2nc(C)c(CC(=O)NCc3ccnc(-n4ccnc4C)c3)c(C)n2n1 40114445 WABXDXHLEHFYOP-UHFFFAOYSA-N 422.518 2.211 0 40 HEAB Cc1cc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)ccc1N1CCCC1=O 44880573 BCOCLGSHZIKHGG-UHFFFAOYSA-N 414.487 2.113 0 40 HEAB COc1ccc(S(=O)(=O)NCCc2cc3ccc(OC)cc3[nH]c2=O)c(OC)c1 49597345 ZBFJREQUIBWCMG-UHFFFAOYSA-N 418.471 2.075 0 40 HEAB O=C([C@@H]1CC(=O)N(c2ccccc2Br)C1)N1CC[C@H](N2CCCC2)C1 60374066 KOWYPXFZLHHXAK-CABCVRRESA-N 406.324 2.499 0 40 HEAB COC(=O)C[C@@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1c(O)cc(C)[nH]c1=O 72404844 CAURYRIPWIHBEL-ZDUSSCGKSA-N 405.403 2.026 0 40 HEAB O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1CCN(Cc2cccc(Cl)c2)CC1 84367721 PYBFZZGJDRUBDM-QZTJIDSGSA-N 403.910 2.159 0 40 HEAB Cc1noc(-c2cccnc2N2CCC(NC(=O)[C@H]3COc4ccccc4O3)CC2)n1 90591993 SZNOVQHBDONORB-LJQANCHMSA-N 421.457 2.365 0 40 HEAB COc1ccc(S(=O)(=O)C2CN(C(=O)c3ccc(Br)o3)C2)cc1 96378066 VFTNVJBZBZGVFK-UHFFFAOYSA-N 400.250 2.349 0 40 HEAB CO[C@@H](CNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2)c1cccc(F)c1 96388803 BOCNHHHESVOPIL-SFHVURJKSA-N 411.433 2.103 0 40 HEAB CCS(=O)(=O)Nc1cc(OC)ccc1S(=O)(=O)N1CCC(=O)c2ccccc21 97101378 YJMVRAOPRFSGKY-UHFFFAOYSA-N 424.500 2.239 0 40 HEAB COCCN1C[C@H](c2cc(O)n3nc(-c4ccc(OC)c(OC)c4)cc3n2)CC1=O 100775709 QOHOZFQKYVXJBI-CQSZACIVSA-N 412.446 2.081 0 40 HEAB COc1cccc(O[C@@H]2C[C@@H](NC(=O)c3ccc(C)cn3)[C@H](N3CCCC3)[C@H]2O)c1 257214322 CLOYKBKUJCVWOZ-CZYKHXBRSA-N 411.502 2.174 0 40 HEAB COc1ccc(CN2C(=O)N[C@H](CC(=O)Nc3ccc(OC)cc3OC)C2=O)cc1 504224418 AAQUVMWFJLWASL-QGZVFWFLSA-N 413.430 2.162 0 40 HEAB biogenic Cn1cc(/C=C/C(=O)N2CCC[C@H](Cc3ccc(Nc4ccccn4)nn3)C2)cn1 585291464 PXLYFODWXDJIMC-PYUISTEWSA-N 403.490 2.843 0 40 HEAB Cc1cc(C)n(-c2ccc(=O)n(CC3CN(c4ncnc5cc(F)ccc45)C3)n2)n1 585605767 MNGQBCBWBVZJAM-UHFFFAOYSA-N 405.437 2.265 0 40 HEAB COc1ccc2c(=O)n(CC3CCN(c4ccc5nnc(C)n5n4)CC3)cnc2c1 1889227621 XWGUOXRJFKEUAT-UHFFFAOYSA-N 405.462 2.068 0 40 HEAB O=C1CCC(=O)N1Oc1cnn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)c1Cl 1382576 UVWUSKOCFZVXLC-UHFFFAOYSA-N 423.134 2.396 0 40 HEAB COc1ccccc1CC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 3557449 FPOOWPMOSIIWQV-UHFFFAOYSA-N 402.516 2.388 0 40 HEAB Cc1nn(CC(=O)NCc2cccs2)c(C)c1S(=O)(=O)N1CCC(C)CC1 7025450 QNMISIDAMWGFLC-UHFFFAOYSA-N 410.565 2.298 0 40 HEAB O=S1(=O)CC[C@H](N(Cc2ccco2)S(=O)(=O)c2ccc(Cl)cc2F)C1 7248015 YWJYMLHMYFXQLU-LBPRGKRZSA-N 407.872 2.450 0 40 HEAB COc1cc(C(=O)N(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)ccc1C 7437609 KPHXUXQCFBZCND-KRWDZBQOSA-N 405.520 2.449 0 40 HEAB Cc1cc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)no1 8777065 LSIBNEFKZZWMPM-UHFFFAOYSA-N 422.488 2.346 0 40 HEAB O=C(NCC(=O)N1CCCC1)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1 9678492 LUHDQJLLKNQBBA-NTCAYCPXSA-N 413.499 2.451 0 40 HEAB COc1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(O)c1 11000168 HIUVYOFJSFCISB-UHFFFAOYSA-N 404.488 2.246 0 40 HEAB C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)C1=O 11904968 NVQUVEBRADPKJD-AWEZNQCLSA-N 420.512 2.141 0 40 HEAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@@H](NC(=O)C[C@@H]2CCS(=O)(=O)C2)C1 12238353 WUMHGXUMLKIJSL-YOEHRIQHSA-N 414.531 2.493 0 40 HEAB COc1ccccc1CCNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2 12342468 DVMSSJRROANPIA-UHFFFAOYSA-N 407.470 2.218 0 40 HEAB Cc1ccc2c(c1)CN(C)C[C@]1(CCCN(C(=O)C[C@@H]3CCS(=O)(=O)C3)C1)O2 12365369 FOGANOVRUKIBBY-UWJYYQICSA-N 406.548 2.005 0 40 HEAB CC[C@H]1CCCCN1C(=O)Cn1c(=O)c2cccnc2n(-c2ccccc2OC)c1=O 12419151 ZNZKTLDEQUMKAW-INIZCTEOSA-N 422.485 2.347 0 40 HEAB Cc1cccc(CN2CCN(C(=O)CN3CCN(c4ccccc4O)CC3)CC2)c1 12555592 LNMKFHOLXLGNMO-UHFFFAOYSA-N 408.546 2.167 0 40 HEAB CC(C)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1 13116293 BAJAGPSKIPXFJA-UHFFFAOYSA-N 420.311 2.312 0 40 HEAB CS(=O)(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 13678094 NJJUQZZWAHLBDE-UHFFFAOYSA-N 423.516 2.095 0 40 HEAB CC[C@H](Cn1nc(-c2cccs2)ccc1=O)NC(=O)c1n[nH]c(=O)c2ccccc12 19520847 QWZITHHIOHXJBB-CYBMUJFWSA-N 421.482 2.417 0 40 HEAB CN1CCN(C(=O)c2cccn(CC(=O)NC3CCCC3)c2=O)[C@H](c2ccccc2)C1 19750172 SJAVXJGXETZBTP-NRFANRHFSA-N 422.529 2.036 0 40 HEAB CCOC(=O)c1ccc(OC[C@H](O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 22018562 FBGKQLJIZPJYBJ-JERHATOGSA-N 404.463 2.104 0 40 HEAB C[C@H]1CN(C(=O)CN(Cc2ccc(C(=O)NC3CC3)cc2)Cc2ccco2)CCO1 26927081 SQJDELKPNWJMJG-KRWDZBQOSA-N 411.502 2.421 0 40 HEAB Cc1c(S(=O)(=O)NC[C@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)cnn1C 36614746 NFZMTEDISYAOKX-JTQLQIEISA-N 405.446 2.436 0 40 HEAB CS(=O)(=O)N1C[C@@H](C(=O)N2CCc3ccccc3C2)Oc2ccc(Cl)cc21 38835940 YDPVYQZKKRCBMG-SFHVURJKSA-N 406.891 2.452 0 40 HEAB CS(=O)(=O)N1CCC[C@@H](C(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)C1 40092330 AMVZFLPUIJXYAG-MRXNPFEDSA-N 413.971 2.092 0 40 HEAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)N1CCN(C(=O)[C@H]2CCCO2)CC1 40103439 FBHTWDPWEUXKDQ-GOSISDBHSA-N 422.913 2.032 0 40 HEAB Cc1cc(C)n(-c2ccc(CNC(=O)C[C@H](NC(N)=O)c3ccccc3F)cn2)n1 40146804 PGBYNGCXWBAANH-SFHVURJKSA-N 410.453 2.439 0 40 HEAB NC(=O)[C@@H]1CCCN1C(=O)C1CCN(C(=O)/C=C/c2ccc(OC(F)F)cc2)CC1 40150926 UWDWASGSOXOJBM-JZLODUJNSA-N 421.444 2.016 0 40 HEAB CCOCc1nn2c(=O)cc(COC(=O)COc3ccc(C)c(C)c3)nc2s1 41077283 JTNSMVMZULBSBJ-UHFFFAOYSA-N 403.460 2.427 0 40 HEAB CCC(CC)[C@@H](CNC(=O)c1ccc(OCC(=O)OC)c(OC)c1)N1CCOCC1 57994900 KDRJBGRENSGWJX-GOSISDBHSA-N 422.522 2.114 0 40 HEAB COc1ccccc1CNC(=O)C1CCN(C(=O)[C@@H]2Cc3ccccc3CN2)CC1 84460321 COFHDYXNRIXPGR-NRFANRHFSA-N 407.514 2.265 0 40 HEAB CCS(=O)(=O)CCNC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1 84811062 AIMUXZHRVKAKNN-UHFFFAOYSA-N 410.565 2.075 0 40 HEAB O=C(COc1cccc(N2CCCC2=O)c1)N1CC[C@H]2[C@@H](CCC(=O)N2C2CC2)C1 95435080 VXPOWVMMVGJGLZ-JXFKEZNVSA-N 411.502 2.194 0 40 HEAB COc1ccc(CN2CCC3(CC2)O[C@@H](C(=O)N2CCCC2)Cn2ccnc23)cc1 96036829 QVSHZDCLVMGGHQ-HXUWFJFHSA-N 410.518 2.404 0 40 HEAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)NCc1ccc(OCC2CC2)nc1 97000345 YHJSIDHSGATLEO-UHFFFAOYSA-N 422.485 2.043 0 40 HEAB C[C@]12CC[C@@H](C[C@@H]1C(=O)NCCN1CCCCC1)[C@]1(C2)NC(=O)c2cccnc2N1 100208288 HRJRKHBJKIHOJX-DTJFYBITSA-N 411.550 2.362 0 40 HEAB Cc1ccc(C)c(C(=O)COC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)c1 100748162 BIPDLCDLDZHSGG-MMBMRLKPSA-N 407.466 2.473 0 40 HEAB CCN1CCC[C@H]1CNc1c(N2CCN(c3cccc(Cl)c3)CC2)c(=O)c1=O 101701748 OIGJBMPHGVHCCE-KRWDZBQOSA-N 402.926 2.159 0 40 HEAB O=C(/C=c1/[nH]c(=O)/c(=C/c2cc(Br)ccc2F)s1)c1ccncc1 102815530 JJFFSFMDVODUQN-SRKDFGFSSA-N 405.248 2.225 0 40 HEAB CC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3ccc(F)cc3)c(=O)n12 103014748 LOSWCVOYUDMQDU-LXOCYNHOSA-N 408.454 2.414 0 40 HEAB O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)NC[C@H]1CC[C@H](C(=O)O)CC1 103466506 BKXCHBOCNVIEOU-IYBDPMFKSA-N 415.490 2.257 0 40 HEAB NC(=O)[C@H]1CC(C(=O)NC[C@H]2CCCCN2Cc2ccccc2)=NN1c1ccccc1 109050146 ZEHBMWWUZJHNST-IFMALSPDSA-N 419.529 2.278 0 40 HEAB CCOC(=O)c1ccc(C)c(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1 219667496 BUZPMSGMNWAUAR-UHFFFAOYSA-N 416.455 2.345 0 40 HEAB COc1cccc(N([C@H](C)C(=O)NCCN(C)c2ccccc2)S(C)(=O)=O)c1 220180888 UMFPAPXVYHFLGB-MRXNPFEDSA-N 405.520 2.102 0 40 HEAB C[C@@H](C(=O)NCc1nc(-c2ccccc2)no1)N(c1cccc(F)c1)S(C)(=O)=O 220490475 ZHNJZCRKVHIYBO-ZDUSSCGKSA-N 418.450 2.347 0 40 HEAB CS(=O)(=O)N(CCCC(=O)N1CC(=O)Nc2ccccc21)c1ccccc1F 225296564 ISCAAGMXMQPNFH-UHFFFAOYSA-N 405.451 2.357 0 40 HEAB NC(=O)COc1ccc(S(=O)(=O)NCc2ccnc(-c3cccs3)c2)cc1 225653749 KDUCQDBRPVQXBN-UHFFFAOYSA-N 403.485 2.153 0 40 HEAB Cc1cccc(N([C@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)c1 260903715 QANLRKMOYFBBQL-NVXWUHKLSA-N 404.488 2.106 0 40 HEAB O=C(Nc1cccc(F)c1)c1nnc2n1C[C@@H]1CN(C(=O)c3ccccn3)C[C@@H]1C2 306142579 XDVJFWOIZALKOY-KBPBESRZSA-N 406.421 2.009 0 40 HEAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4C3)cc1 408656885 MNNIHYKEODOUHI-MWMOWRLXSA-N 415.442 2.179 0 40 HEAB CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 793272 DKQWTXUCBLYIDU-UHFFFAOYSA-N 406.460 2.261 0 40 HEAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCC2(CC1)OCCO2 2305133 SNOGJORBRPMELU-UHFFFAOYSA-N 407.854 2.385 0 40 HEAB COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NC[C@@H]4CCCO4)sc(=S)n3c2c1 2956453 FJPSTVMTTWZVAZ-JTQLQIEISA-N 419.484 2.267 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(C)c2C)cc1C 4438545 WVAYFUKLJZDTGX-UHFFFAOYSA-N 404.488 2.380 0 40 HEAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)ccc21 5269317 FLUCKTUPCBLOAV-CQSZACIVSA-N 403.442 2.386 0 40 HEAB O=C(OCn1nnc2ccccc2c1=O)C1CCN(C(=O)Nc2ccccc2)CC1 5971063 JAIYRZPSIZSXJF-UHFFFAOYSA-N 407.430 2.236 0 40 HEAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1sc2ccccc2c1Cl 6850999 UGYJXGKGWKRICL-LLVKDONJSA-N 414.936 2.320 0 40 HEAB C[C@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)NCC1CCCCC1 7977892 UGAYFQVOJSWVCB-NSHDSACASA-N 402.900 2.229 0 40 HEAB O=C(CSc1nc(-c2ccncc2)n[nH]1)N1CCN(C(=O)c2cccs2)CC1 8394384 UOYLNIUCZVXREG-UHFFFAOYSA-N 414.516 2.005 0 40 HEAB O=C(C[C@@H]1CCS(=O)(=O)C1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 8428923 AMOYELBATGNBGG-HNNXBMFYSA-N 414.549 2.015 0 40 HEAB CC(=O)c1cccc(NC(=O)COC(=O)CCCC(=O)Nc2nnc(C)s2)c1 8474608 OWXWYGNNWUTSNQ-UHFFFAOYSA-N 404.448 2.340 0 40 HEAB CCc1ccc(C(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)cc1 9000944 CCZMUBWHSQGRNI-UHFFFAOYSA-N 400.438 2.447 0 40 HEAB COc1ccc(CCNC(=O)[C@@H]2CCC(=O)N2[C@H]2OC(=O)c3ccccc32)cc1OC 9034128 ZZMNXGUTEAPNEO-JTSKRJEESA-N 424.453 2.223 0 40 HEAB biogenic CNS(=O)(=O)c1cc(C(=O)NCCCc2nc3ccccc3[nH]2)cc(C)c1C 11486110 GSLOWUOVSKTRMZ-UHFFFAOYSA-N 400.504 2.450 0 40 HEAB CS(=O)(=O)c1cnc(N2CCCC2)nc1[C@H]1CCCN(C(=O)C2CCCC2)C1 12232426 JBJOXLUBZSZVLN-INIZCTEOSA-N 406.552 2.377 0 40 HEAB CCCN(C(=O)Cn1c(C(F)(F)F)nc2ccccc21)[C@@H]1CCS(=O)(=O)C1 12519905 OMNLBBPMFFHBGO-GFCCVEGCSA-N 403.426 2.481 0 40 HEAB C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCC(C(=O)Nc2ccccc2O)CC1 12795358 ITERHCVVHHXKEN-ZDUSSCGKSA-N 423.473 2.240 0 40 HEAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)N1CCC(c2ccccc2)=N1 12881495 LJWRJTZMIPNBRZ-QHCPKHFHSA-N 402.454 2.407 0 40 HEAB O=C(NCc1ccc(CN2CCOCC2)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 12971615 JOLBJEVRFJGKFI-JOCHJYFZSA-N 407.514 2.184 0 40 HEAB CC(=O)N1CCc2cc(S(=O)(=O)N(C)Cc3ccc4c(c3)OCCO4)ccc21 15329510 IJULPFWPZNQESS-UHFFFAOYSA-N 402.472 2.188 0 40 HEAB CCOC(=O)[C@@H]1C[C@@H](O)CN1Cc1nc(-c2cccnc2OC2CCCCC2)no1 19530313 KSQRUNNTWFXRJE-PBHICJAKSA-N 416.478 2.341 0 40 HEAB O=C(NCCS(=O)(=O)c1ccc(F)cc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 19718891 BUKOJMXCVHCIDO-ZDUSSCGKSA-N 424.881 2.422 0 40 HEAB COc1ccc(S(=O)(=O)NCCNC(=O)Cc2c(C)[nH]c3ccc(F)cc23)cc1 24796651 FEVOWLVKWDPIQN-UHFFFAOYSA-N 419.478 2.261 0 40 HEAB O=C(NCCN1CCN(C(=O)c2ccc(F)cc2Br)CC1)c1ccco1 26148792 HQVAOPHVVRESTF-UHFFFAOYSA-N 424.270 2.369 0 40 HEAB O=C(c1ccco1)N1CCN([C@H](c2ccccn2)c2nnnn2C2CCCC2)CC1 26438729 LYGKDCOPVCZODE-LJQANCHMSA-N 407.478 2.324 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(Cn2ccnc2)cc1 30947485 IPLKVOJFYCHTHZ-UHFFFAOYSA-N 410.499 2.385 0 40 HEAB CN(Cc1cccc(F)c1)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 33000211 UBDJKRNVJKERES-UHFFFAOYSA-N 412.508 2.109 0 40 HEAB Cc1cc(Cl)ccc1S(=O)(=O)NCCN1CCN(C(=O)OC(C)(C)C)CC1 36392141 XJYXIZAADLYCQO-UHFFFAOYSA-N 417.959 2.479 0 40 HEAB Cn1cc(-c2nc(C(=O)NCCCS(=O)(=O)Cc3ccccc3)cs2)cn1 40154322 VTFAOZJNHPWGNG-UHFFFAOYSA-N 404.517 2.279 0 40 HEAB CC(=O)Nc1ccc(NC(=O)COc2coc(CN3CCSCC3)cc2=O)cc1 40288254 GOSJYWJPRCZZQM-UHFFFAOYSA-N 417.487 2.165 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCCCc1ccc(F)cc1)O2 44906563 KTKRIWMAKRSMER-IBGZPJMESA-N 406.479 2.410 0 40 HEAB O=C(Cn1cnc2nc(N3CCCC3)sc2c1=O)NCc1ccc(Cl)cc1 45970597 PMSMMSKZNZTVAW-UHFFFAOYSA-N 403.895 2.423 0 40 HEAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O 49941190 CWYAYSFJTFPMPU-YESZJQIVSA-N 400.475 2.240 0 40 HEAB COCCn1nc(C(=O)Nc2cc(-c3ccccc3Br)n[nH]2)ccc1=O 58110731 XJSLXXOMKQUZIB-UHFFFAOYSA-N 418.251 2.295 0 40 HEAB CCOc1ccccc1-n1ccn(CC(=O)Nc2ccc(N(C)C)cc2)c(=O)c1=O 67256537 WRZYJJYRWIRRDF-UHFFFAOYSA-N 408.458 2.103 0 40 HEAB CCOC(=O)N1CCC(NC(=O)CSc2cc(-n3nc(C)cc3C)ncn2)CC1 90610134 TWPKLBOEOSGAEA-UHFFFAOYSA-N 418.523 2.108 0 40 HEAB COCCn1cnc2ccc(NC(=O)c3c[nH]c4c(OC)cccc4c3=O)cc2c1=O 95478010 UUHZFUPKSHLOIG-UHFFFAOYSA-N 420.425 2.145 0 40 HEAB C[C@@H](CNC(=O)[C@@H]1CCCC[C@H]1C(=O)NC[C@H](C)Cn1cccn1)Cn1cccn1 95975795 UWKSCDJLFZOPHD-VNTMZGSJSA-N 414.554 2.091 0 40 HEAB CCN1CCC[C@@H]1CNC(=O)[C@@H]1C[C@@H]2CC[C@]1(C)C[C@]21NC(=O)c2cccnc2N1 100208253 ORHZLBSCYCIDCT-ZSAHAYKKSA-N 411.550 2.360 0 40 HEAB O=C(NC[C@@H]1CN(C(=O)c2ccccc2)[C@H]2CCN1C2)c1csc(NC2CC2)n1 108367118 TZYQBUUVYMYZBL-DLBZAZTESA-N 411.531 2.046 0 40 HEAB COC[C@@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCc1ccc(OC)cc1 217488371 UCKWUEJAXPKNGN-CQSZACIVSA-N 422.503 2.361 0 40 HEAB CC(C)Cn1ncc(I)c(I)c1=O 217590546 QUCZFEAQDGGCPO-UHFFFAOYSA-N 403.989 2.109 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)NCc2ccc(OC(C)C)c(OC)c2)ccc1OC 223850014 LRJSFSOKJYTBDE-UHFFFAOYSA-N 422.503 2.329 0 40 HEAB CC[C@@H](Oc1ccccc1F)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224248930 ASGDKBZHTTVNTC-GOSISDBHSA-N 424.494 2.429 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCOc1ccccc1 225104079 JZMHJLKVPMJFDJ-UHFFFAOYSA-N 406.504 2.073 0 40 HEAB COc1ccc(S(=O)(=O)NCc2cncc(-c3cccs3)c2)cc1C(N)=O 225669489 AUGMCTSYYDEWDI-UHFFFAOYSA-N 403.485 2.396 0 40 HEAB O=C1NCCN(C(=O)CN2CCCCCC2)[C@H]1Cc1ccc(-c2cccnc2)cc1 257248031 JBSUFRBTPFQTCL-QFIPXVFZSA-N 406.530 2.494 0 40 HEAB C[C@H](C(=O)OCC(=O)Nc1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408652350 CIWVGJKGNLJNQR-PRNVEUERSA-N 404.850 2.241 0 40 HEAB CCn1nc(C)c(CNC(=O)CSCC(=O)NCc2c(C)nn(CC)c2C)c1C 533811812 UQRJYGKZAOWBRZ-UHFFFAOYSA-N 420.583 2.019 0 40 HEAB COCCOc1c(Cl)cc(S(=O)(=O)N2CC(OCCOC)C2)cc1Cl 566819040 QKMNXKIWKVDYBW-UHFFFAOYSA-N 414.307 2.055 0 40 HEAB Cc1cnc(CNC(=O)[C@@H]2CN(Cc3sc(C)nc3C)CC23CCOCC3)nc1 585101999 VENZNOJSDYIOBA-KRWDZBQOSA-N 415.563 2.403 0 40 HEAB C[C@H](C(=O)Nc1cccc(-c2ccc3nncn3n2)c1)n1nc2c(cc1=O)CCC2 585413785 YWWCLJRBZRSVDW-CYBMUJFWSA-N 401.430 2.036 0 40 HEAB COCCCn1c(C)cc(=O)c([C@@H](CC(=O)OC)c2ccc(OC)c(O)c2)c1O 1547211105 NYAKVGMNWVLEJO-HNNXBMFYSA-N 405.447 2.308 0 40 HEAB O=C(CN1CCC[C@@]2(CCCN(C(=O)c3ncc(F)cc3F)C2)C1)N1CCCC1 2056224748 TUMIZORYYLTHIN-OAQYLSRUSA-N 406.477 2.300 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)c2ccc(C)cc2)cc1 2635798 LKAFGJNQSHNYKZ-AWEZNQCLSA-N 418.471 2.046 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(Cl)cc2F)cc1 3478787 CBIAJEUCJRDUOV-UHFFFAOYSA-N 414.842 2.248 0 40 HEAB NC(=O)c1ccsc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 3534010 KLRQSQGOLSKWLZ-ZDUSSCGKSA-N 413.908 2.292 0 40 HEAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1 3545089 ONNZPVXFYZYUEK-UHFFFAOYSA-N 411.819 2.268 0 40 HEAB O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1nc(Cl)ccc1Cl 3600154 QTLYGFKIZBAORI-UHFFFAOYSA-N 412.229 2.123 0 40 HEAB CCS(=O)(=O)c1nc2ccccc2n1CC(=O)N1CCN(c2ccccc2)CC1 4304830 PLBBSVWQXWBERB-UHFFFAOYSA-N 412.515 2.179 0 40 HEAB COc1cc(OC)cc(C(=O)NCC(=O)N2CCN(c3cccc(C)c3C)CC2)c1 5094369 OPSZCBZYRHWVGY-UHFFFAOYSA-N 411.502 2.399 0 40 HEAB COc1cccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c1OCC(=O)O 6327922 DUEIQKJGMSMUAL-NTUHNPAUSA-N 409.416 2.147 0 40 HEAB C[C@H](CCc1ccccc1)NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2 6786954 XUITXFXEKAMSDI-MRXNPFEDSA-N 418.515 2.216 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1C 7723167 UNBRLNLTUCXBQD-UHFFFAOYSA-N 407.467 2.120 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)Cc2cc(OC)c(OC)c(OC)c2)c1 7735711 CBKANYRQESFOHO-UHFFFAOYSA-N 417.414 2.467 0 40 HEAB O=C(CN1C(=O)Cc2ccccc2C1=O)NCc1cc(Cl)c2c(c1)OCCCO2 8278625 GBTAQZAQWDAYMG-UHFFFAOYSA-N 414.845 2.343 0 40 HEAB O=C(c1cc(-c2ccccc2)[nH]n1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 9476959 LULLTGXQKQDRQJ-UHFFFAOYSA-N 420.498 2.104 0 40 HEAB Nc1nc(SCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)n[nH]1 9491577 XWDCAGVMUFDKKK-UHFFFAOYSA-N 412.431 2.099 0 40 HEAB O=C(CSc1ncc(CO)n1CC(=O)NC1CCCC1)Nc1cccc(F)c1 9827582 MRNDKGCECLWROP-UHFFFAOYSA-N 406.483 2.304 0 40 HEAB CC(C)NS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1 10602498 CVEIUOYCLOSZCF-UHFFFAOYSA-N 402.472 2.119 0 40 HEAB Cc1nc(C)n([C@@H](C)CC(=O)N[C@@H](C)Cn2nc3c(C)cc4ccccc4n3c2=O)n1 12146416 GFNGICJUZVLPOG-GJZGRUSLSA-N 421.505 2.322 0 40 HEAB CCN1C[C@H](CN(C)S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)Oc2ccccc21 12538466 UAAKKNHZYYUBTP-AWEZNQCLSA-N 417.487 2.040 0 40 HEAB CNS(=O)(=O)c1ccc(C(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)cc1 12810896 OFZMBQHQEJQXCG-UHFFFAOYSA-N 416.503 2.021 0 40 HEAB COc1ccc(COC[C@H](O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)cc1 12917054 JYJGTSWVCDJKRH-QVKFZJNVSA-N 416.499 2.418 0 40 HEAB COc1ccc([C@H](NC(=O)CN2CCN(C(=O)C3CC3)CC2)c2ccccc2)cc1 12985711 WSLJTSUFFIWZLV-HSZRJFAPSA-N 407.514 2.455 0 40 HEAB O=C(O)/C=C/c1ccc(S(=O)(=O)N2CCC(c3nnc4ccccn34)CC2)cc1 13248095 ZJQNZGMPGDSUKU-RMKNXTFCSA-N 412.471 2.395 0 40 HEAB O=C(CN1CCN(C(=O)N2CCOCC2)CC1)Nc1ccccc1Oc1ccccc1 14190558 NSKHDVZMMXEUMX-UHFFFAOYSA-N 424.501 2.487 0 40 HEAB CNC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3cc4ccccc4o3)C2=O)cc1 14370469 CCBYYJXGGJJNAN-JOCHJYFZSA-N 420.425 2.198 0 40 HEAB CCOC(=O)C1=NO[C@@H](Cc2c(Br)c(OC)c3c(c2OC)OCO3)C1 14987676 QMHZRDQNIPJMLG-QMMMGPOBSA-N 416.224 2.446 0 40 HEAB CCOC(=O)COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OC 15229337 FOAXQVJXAFEAEA-WQRHYEAKSA-N 410.451 2.407 0 40 HEAB Cn1c(=O)n(C)c2cc(CNCCCSc3nnnn3-c3ccccc3)ccc21 16363955 XQYZBZLEDCUOJF-UHFFFAOYSA-N 409.519 2.125 0 40 HEAB CCC(CC)C(=O)NCCN1CCn2cc(OCc3ccccc3)c(=O)cc2C1=O 16850531 NFYLJIRVBSDNMJ-UHFFFAOYSA-N 411.502 2.436 0 40 HEAB Cc1cc(C)n(CCC(=O)N2CCC[C@H]2c2ccc(-c3cnn(C)c3)cn2)c(=O)n1 19688821 RIZZYSJUOKDDBK-FQEVSTJZSA-N 406.490 2.409 0 40 HEAB Cc1nn(-c2ccc(F)cc2)c(C)c1-c1cncn1CCN[C@H]1CCS(=O)(=O)C1 19719734 RWLAOEIVVFALHI-KRWDZBQOSA-N 417.510 2.268 0 40 HEAB CCc1nc2sc([C@@H](c3cccc(Cl)c3)N3CCN(CCO)CC3)c(O)n2n1 22578209 YJWOSGBZJMXQHQ-MRXNPFEDSA-N 421.954 2.412 0 40 HEAB CCC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)c1ccc3c(c1)OCO3)C2=O 23673491 FUOQPYLHLKAQEU-UHFFFAOYSA-N 416.430 2.032 0 40 HEAB Cn1c(SCC(=O)NCc2ccccc2Cl)nc2cc(S(N)(=O)=O)ccc21 32946704 ZUIPAKYSXQSKBV-UHFFFAOYSA-N 424.935 2.283 0 40 HEAB CC1CCN(C(=O)Cn2c(SCC(=O)N3CCOCC3)nc3ccccc32)CC1 35312097 YFCKSHVBRBHYPO-UHFFFAOYSA-N 416.547 2.246 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)CCN2CCC[C@@H]2c2ccsc2)cc1 40154237 SSQNWPPTKHPCNA-GOSISDBHSA-N 407.561 2.281 0 40 HEAB COc1ccccc1NC(=O)N1CCC(CNC(=O)C(=O)Nc2cccnc2)CC1 43943637 DVSHTDYVEOOFFQ-UHFFFAOYSA-N 411.462 2.089 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)NCc2ccc(-n3ccnc3)cc2)ccc1OC 44947781 QCAXHWZXJLZVAH-UHFFFAOYSA-N 414.487 2.109 0 40 HEAB COc1ccc(NC(=O)CN2C(=O)N[C@@H](c3ccccc3)C3=C2COC3=O)c(OC)c1 49402806 KCRGGHKRBLTVFI-FQEVSTJZSA-N 423.425 2.220 0 40 HEAB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(=O)c(OCc2ccccc2)cn1C 61721468 ZHSXVOCUSJQKEK-IBGZPJMESA-N 420.465 2.478 0 40 HEAB COc1cc(OC)cc(N2C(=O)C[C@@H](c3c(C)nn(-c4ccccn4)c3N)C2=O)c1 71284387 KEFIFYKLNYOILZ-INIZCTEOSA-N 407.430 2.222 0 40 HEAB CC(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)c3ccccn3)nc(N(C)C)c2C1 72372344 MVPMRNKOFOIEHM-IBGZPJMESA-N 408.506 2.210 0 40 HEAB COc1ccc(N2CCC[C@H](C(=O)Nc3cc(OC)c(OC)c(OC)c3)C2)nn1 95474491 MECMOEUECSPMTR-ZDUSSCGKSA-N 402.451 2.366 0 40 HEAB CCOC(=O)[C@]12CCCN(Cc3cnn(C)c3)C[C@H]1CN(Cc1cccc(C)n1)C2 96056077 NZQMNNFGUCXEPQ-REWPJTCUSA-N 411.550 2.401 0 40 HEAB COCCn1cnc2ccc(NC(=O)c3c[nH]c4c(F)cccc4c3=O)cc2c1=O 96232526 YXPIEBICJVNVCG-UHFFFAOYSA-N 408.389 2.276 0 40 HEAB CCOC(=O)C1=NN(c2ccccc2C)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12 100932729 OUDGQSGPULAIOQ-MJGOQNOKSA-N 407.426 2.301 0 40 HEAB CNC(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)c1 223789753 JZEBOULBJNUYJR-UHFFFAOYSA-N 417.487 2.291 0 40 HEAB COc1ccc(C)cc1N([C@@H](C)C(=O)Nc1nnc(SC)s1)S(C)(=O)=O 225008618 DRPKFCFLWGGKCL-JTQLQIEISA-N 416.550 2.370 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)N[C@H](C)COc2ccccc2C)Oc2ccccc21 260453337 JTBKYGOQVFSIGF-UZLBHIALSA-N 418.515 2.496 0 40 HEAB Cc1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408657396 JWCCGJIPTUQPSI-OFDAHSHWSA-N 410.470 2.308 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)c(Cl)c1 408662777 PJZUUUGZNJXURO-DIRVTVSLSA-N 423.252 2.282 0 40 HEAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C 409170783 XGOIWGJYQCHNGG-DOTOQJQBSA-N 415.563 2.461 0 40 HEAB CN1CCN(c2ncccc2CNC(=O)N2CCO[C@H](CCc3ccccc3)C2)CC1 543474904 JFCRCTYFUWBCGK-JOCHJYFZSA-N 423.561 2.377 0 40 HEAB Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cc(-c4ccco4)[nH]n3)CC2)c1=O 575614832 JYZBWJWGLHPKSW-UHFFFAOYSA-N 410.356 2.061 0 40 HEAB COC(=O)c1[nH]c(C)cc1NC(=O)[C@@H](Cc1c[nH]c2cc(F)ccc12)NC(C)=O 610893506 XGIQYWDQXSJDEY-QGZVFWFLSA-N 400.410 2.416 0 40 HEAB O=C(NC1CCCCC1)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cc(-c3ccccc3)cn2)[C@H]1O 952844825 LYYPTQKUVHNJJN-SSSFQFABSA-N 412.490 2.208 0 40 HEAB biogenic,in-vitro O=C1[C@H](N2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)CCN1CC(F)(F)F 1888868650 XPSSBXQGVQHILL-MRXNPFEDSA-N 409.456 2.128 0 40 HEAB O=C1NC2(CCCC2)C(=O)N1Cc1cn(Cc2ccc(Br)cc2)nn1 2298060299 XCTSNOOJJBWJKU-UHFFFAOYSA-N 404.268 2.454 0 40 HEAB C[C@H]1Oc2ccccc2C=C1/C=c1\sc2nc(=O)c(Cc3ccccc3)nn2c1=O 1020399 RCTSFUITVXNDFQ-KELUXRKGSA-N 415.474 2.466 0 40 HEAB CCOC(=O)[C@](NS(=O)(=O)c1ccccc1)(C(F)(F)F)P(=O)(OC)OC 3082554 UTGCLYNGVSQTEL-GFCCVEGCSA-N 419.314 2.273 0 40 HEAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCCN3CCCC3=O)c2)C1 3258170 DFKMIPPSHMDSTO-HZPDHXFCSA-N 408.520 2.132 0 40 HEAB Cc1cc(C)n2nc(C(=O)OCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)nc2n1 3286596 AWEVLLOERZXOJG-INIZCTEOSA-N 411.462 2.378 0 40 HEAB O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(I)cc1 3611076 POCAHACFHRRCKM-UHFFFAOYSA-N 413.215 2.094 0 40 HEAB O=C(CSc1nnc(CCCO)n1-c1ccccc1)NCC(=O)c1ccccc1 4624133 NXGGIJQZDHOHFB-UHFFFAOYSA-N 410.499 2.283 0 40 HEAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@H]1c1ccccc1 5031503 GAXLJQUVEDXLFO-SFHVURJKSA-N 418.446 2.471 0 40 HEAB Cn1c(=O)c2c(nc3n2CC(C(C)(C)C)=NN3CCCc2ccccc2)n(C)c1=O 5148146 IUGWPYJWMUZCDT-UHFFFAOYSA-N 408.506 2.289 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1C 5833690 HJPYINKDTCFADY-UHFFFAOYSA-N 405.476 2.107 0 40 HEAB CCOc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cccc(F)c4)[C@H]3C2=O)cc1 6770208 IGPGRHVPHDSXCR-QZTJIDSGSA-N 411.393 2.156 0 40 HEAB CCCNS(=O)(=O)c1ccc(OCC(=O)NCCc2ccc(OC)cc2)c(C)c1 7604539 UGQMSAZQLNPTDU-UHFFFAOYSA-N 420.531 2.430 0 40 HEAB O=C(CSc1nc2ccccc2[nH]1)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 8457863 RJAUEPGPKHCGHH-ZDUSSCGKSA-N 405.501 2.464 0 40 HEAB O=C(COc1ccc2c(c1)OC1(CCCCC1)CC2=O)N[C@H]1C=CS(=O)(=O)C1 9483051 AYDJZVFDCROCIN-AWEZNQCLSA-N 405.472 2.160 0 40 HEAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1 11904973 NLOSQWPUSYNUDE-AWEZNQCLSA-N 408.501 2.214 0 40 HEAB O=C(c1cc2c([nH]1)CCCC2)N1CCC([C@@H]2Nc3ccccc3S(=O)(=O)N2)CC1 12089430 AEQWTXBEXGFXHZ-HXUWFJFHSA-N 414.531 2.476 0 40 HEAB CCCN1C(=O)N[C@@H](CCC(=O)N2Cc3ccccc3OC3(CCOCC3)C2)C1=O 12121934 MZNSROSMHPGOIM-KRWDZBQOSA-N 415.490 2.067 0 40 HEAB Cc1ccc2c(c1)C(=O)NCC1(CCN(C(=O)CCc3c(C)nn(C)c3C)CC1)O2 12225820 LCGNHTKOGMIPOC-UHFFFAOYSA-N 410.518 2.462 0 40 HEAB COc1ccc(NC(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)cc1OC(F)F 13005502 MEOXHRRASALHBB-CQSZACIVSA-N 404.373 2.355 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1C(=O)O 13027162 GVSQPVSYHVXRIS-KRWDZBQOSA-N 402.428 2.149 0 40 HEAB CCc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)s1 13056836 FVVPZTXYHAJWGV-UHFFFAOYSA-N 422.532 2.343 0 40 HEAB Cc1csc2c(=O)n3c(nc12)CCN(C(=O)CCN(C)Cc1ccccn1)CC3 13227980 RKIIMKHHBBAYNU-UHFFFAOYSA-N 411.531 2.068 0 40 HEAB O=C(NCCc1ccc(O)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 13628247 ACJAQISDXXUZJQ-INIZCTEOSA-N 406.479 2.291 0 40 HEAB O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 16088231 MZBFMORIRCNNPU-UHFFFAOYSA-N 400.909 2.035 0 40 HEAB CCCCOCCOCCOCCOCCOC[C@H](O)COCCOCCCC 16639108 WLIVKTRRZQUXBX-OAQYLSRUSA-N 424.575 2.064 0 40 HEAB O=C(CNS(=O)(=O)c1ccc2c(c1)CCCC2)N1CCO[C@@H](c2ccccc2)C1 16847507 OSRBJWMXTBZBOR-OAQYLSRUSA-N 414.527 2.444 0 40 HEAB CCCn1c(=O)oc2cc(NC(=O)Cn3nc(-c4ccco4)cc(N)c3=O)ccc21 19525999 JYRLQLWXROVSSQ-UHFFFAOYSA-N 409.402 2.042 0 40 HEAB Cc1oc(C(=O)N2CCC[C@@]3(C2)NC(=O)c2ccccc2N3)cc1CN1CCOCC1 19582487 QVLBYNKBSKSEQD-QHCPKHFHSA-N 424.501 2.208 0 40 HEAB Cc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)ccc1Br 20034807 WRPRSTKDDZEZCY-LBPRGKRZSA-N 404.330 2.214 0 40 HEAB O=C(NCc1cccnc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20107512 OJOIOAFCIPNIKJ-FQEVSTJZSA-N 401.532 2.372 0 40 HEAB CCOc1ccccc1C(=O)NCCNC(=O)c1nc(-c2ccc(OC)cc2)no1 21453866 HDBVRQUEPQSZBQ-UHFFFAOYSA-N 410.430 2.304 0 40 HEAB CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc3nsnc3c2)CC1 21595899 VIHGFGIYIBRXNE-UHFFFAOYSA-N 417.516 2.025 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(F)cc2)N2CCN(C)CC2)c(C)c1 22796208 YZJWKFQMLBWZFR-NRFANRHFSA-N 412.509 2.486 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)NCC2(N3CCOCC3)CCCCC2)cc1 23675112 YJUKRPGRITYBQW-UHFFFAOYSA-N 410.536 2.177 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCCCOC(C)C)c(C)c1 28207781 LWGWOYQQQXOFRP-UHFFFAOYSA-N 400.541 2.336 0 40 HEAB COc1cc(CNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc(OC)c1OC 30497820 UFKSPRGYXNHTTF-UHFFFAOYSA-N 420.487 2.318 0 40 HEAB COCCNC(=O)NC(=O)CN1CCC(C(=O)c2ccc(CC(C)C)cc2)CC1 36396168 VMBASJYHMWIPSU-UHFFFAOYSA-N 403.523 2.252 0 40 HEAB Cc1nc2nc3ccn(CCCN4CCOCC4)c(=O)c3c(-c3ccc(F)cc3)n2n1 40398558 FUGVHFZWCJIMDI-UHFFFAOYSA-N 422.464 2.276 0 40 HEAB COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)[C@H]1Oc2ccccc2O[C@H]1C 48325594 SLFZZYIYSVKAAT-XOBRGWDASA-N 412.442 2.477 0 40 HEAB COc1cccc(NC(=O)[C@H]2CC(O)=Nc3c2c(=O)[nH]c(=O)n3CCC(C)C)c1 49551695 VIYQVSLDSIGQSH-AWEZNQCLSA-N 400.435 2.305 0 40 HEAB CCCn1c(=O)c2sccc2n(CC(=O)Nc2ccccc2C(=O)OCC)c1=O 57478888 ORMGYUCUORDLFO-UHFFFAOYSA-N 415.471 2.450 0 40 HEAB Cc1ccc(S(=O)(=O)NCCCC(=O)N2CCN(Cc3ccccc3)CC2)cc1 95116910 IIFBUBJRRBONNQ-UHFFFAOYSA-N 415.559 2.398 0 40 HEAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)NCC2CN(C(=O)OC(C)(C)C)C2)no1 95447498 VTCOBIAZTHBDKA-GFCCVEGCSA-N 412.512 2.026 0 40 HEAB CCn1cnnc1[C@H]1CCCN(C(=O)Nc2cc(C(=O)N(C)C)ccc2OC)C1 95460897 CGLUNZFBUDWWPC-HNNXBMFYSA-N 400.483 2.420 0 40 HEAB CC(=O)N1CCN(Cc2ccc(NC(=O)CCn3c(=O)oc4ccccc43)cc2)CC1 95991536 DXMZCBHHNJNNDK-UHFFFAOYSA-N 422.485 2.287 0 40 HEAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)NC1CC(C)(C)NC(C)(C)C1)C=C2 96232412 NAMSXGDCJNKTTL-UHFFFAOYSA-N 415.534 2.485 0 40 HEAB CCN1CC[C@@]2(CN(c3ncccn3)CC23CCN(Cc2nccs2)CC3)C1=O 97952894 BQXVTNFZEDAGNU-OAQYLSRUSA-N 412.563 2.274 0 40 HEAB Cc1ccc(-n2ncc([C@H](C)NC(=O)CN3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2C)cc1 102424923 VHUZUZOMCKFORI-VRIJCTRHSA-N 418.497 2.473 0 40 HEAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCCO 110218589 CSISUHQRFZJSMZ-UHFFFAOYSA-N 410.923 2.072 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](CN2C(=O)COC2=O)c2ccccc2)cc1Cl 217982400 ZAQIJXOSTHYTAN-HNNXBMFYSA-N 424.862 2.347 0 40 HEAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CCCOc2ccccc2)cc1 224229591 PSQYZAIOPCCUCD-UHFFFAOYSA-N 406.504 2.291 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCCc2ccc(C)cc2)cc1OC 225239310 YPNAHIQSPNSBHR-UHFFFAOYSA-N 420.531 2.382 0 40 HEAB COc1ccc(CCNC(=O)[C@@H]2[C@H]3C=C[C@@]4(CN(C5CCCC5)C(=O)[C@H]24)O3)cc1C 248079152 IIHDWKBVIZJTSH-YOEKFXIASA-N 410.514 2.387 0 40 HEAB COc1cccc(OC)c1C(=O)N1CCO[C@@H](c2cccc(-c3cnc(N)nc3)n2)C1 257245250 IORIUYIBPMBKPL-LJQANCHMSA-N 421.457 2.352 0 40 HEAB Cc1cc(Cc2cccc(F)c2)cc([C@H]2CN(C(=O)c3ccc(=O)n(C)n3)CCO2)n1 257307036 SWYWHLSVOJXPFE-OAQYLSRUSA-N 422.460 2.427 0 40 HEAB COc1ccc(-n2nc(C(=O)NCCO)nc2-c2ccc(Br)cc2)cc1 408692862 XBFKDLYEHKZWBA-UHFFFAOYSA-N 417.263 2.428 0 40 HEAB COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C1CCN(c2ncccn2)CC1 524730678 SKWVAMXOLBQJSB-LEWJYISDSA-N 415.582 2.433 0 40 HEAB biogenic Cc1nccc(N2CCC3(CC2)OC(=O)N2CCN(C(=O)c4ccc(C)o4)C[C@H]23)n1 1549162614 SLINNIOOQJTOQG-KRWDZBQOSA-N 411.462 2.002 0 40 HEAB CN1CC2(C[C@@H]3CC[C@H](C2)N3S(=O)(=O)c2ccccc2C(F)(F)F)OCC1=O 1888882185 WHQBWBQOCDGBLG-MPYYAJLASA-N 418.437 2.248 0 40 HEAB COc1ccc(S(=O)(=O)N2C[C@@H]3CN(c4cc(C5CC5)ncn4)C[C@H]3C2)cc1F 1888891034 JWJYWADJYHZERP-GJZGRUSLSA-N 418.494 2.259 0 40 HEAB CC(C)(C)OC(=O)N[C@H]1C[C@@H](COCC(=O)O)N(C(=O)OCc2ccccc2)C1 1911531501 AHOKOTFBMQEIFW-HOTGVXAUSA-N 408.451 2.392 0 40 HEAB O=C(c1ccc(N2CCS(=O)(=O)CC2)cc1)N1CCN(c2ccccc2F)CC1 1394681 WRGYEOLIUMAQIZ-UHFFFAOYSA-N 417.506 2.023 0 40 HEAB CCOC(=O)CSc1nc2ccc(NC(=O)CSc3nnnn3C)cc2s1 2189398 FGNSIXVSNUFVBF-UHFFFAOYSA-N 424.533 2.206 0 40 HEAB COC(=O)[C@@]1(C(F)(F)F)N=C(c2ccc(Cl)cc2)OC(N2CCOCC2)=N1 2301045 AKOIHZGGBPWEKS-OAHLLOKOSA-N 405.760 2.237 0 40 HEAB COc1ccc(CCNC(=O)CN2C(=O)N[C@](C)(c3ccccc3Cl)C2=O)cc1 3462757 VNOLXNBQCFFFIP-OAQYLSRUSA-N 415.877 2.475 0 40 HEAB C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)C(N)=O 3487951 QZABYDAZPIKNJZ-NSHDSACASA-N 408.863 2.122 0 40 HEAB COc1cc(OC)cc(C2=NN3C(=NC(C)=C(C(N)=O)[C@H]3c3cccc(OC)c3)N2)c1 4279802 RUYZZVAEQNSBGA-LJQANCHMSA-N 421.457 2.149 0 40 HEAB CCOCCn1c(=O)c2c(nc3n(-c4ccc(C)cc4C)c(C)c(C)n23)n(C)c1=O 4370503 MGMICLNKDXGJRV-UHFFFAOYSA-N 409.490 2.409 0 40 HEAB COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@@]3(C2)C(=O)Nc2ccccc23)c(OC)c1 9305553 DKHQHHYRYYFQOD-JOCHJYFZSA-N 423.425 2.353 0 40 HEAB CN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(O)[nH]c(=O)n(-c2ccc(F)cc2)c1=O 9358978 RJEFVMYEMLRILS-IBGZPJMESA-N 406.417 2.429 0 40 HEAB biogenic O=C(N[C@H]1CCOc2ccccc21)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 9549085 OMLDBAJUVZIJGM-LPHOPBHVSA-N 416.499 2.398 0 40 HEAB COc1ccc(COC[C@@H](O)CN(C)Cc2ccc3c(c2)OCCO3)cc1OC 9647391 POPDUSTUEJMZBF-SFHVURJKSA-N 403.475 2.485 0 40 HEAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCC[C@@H](C(F)(F)F)C1 10286964 RVXFLPPEKLNAGK-CQSZACIVSA-N 406.426 2.122 0 40 HEAB C[C@@H](C(=O)N1CCC[C@@]2(C1)NC(=O)c1ccccc1O2)c1n[nH]c(=O)c2ccccc12 12183844 UWYFICQUAHVAPV-QKFKETGDSA-N 418.453 2.168 0 40 HEAB COC(=O)c1ccc(NC(=O)Cc2csc(NC(=O)c3ccc[nH]c3=O)n2)cc1 12422942 OWGYQDFJHKGWSQ-UHFFFAOYSA-N 412.427 2.052 0 40 HEAB COc1ccccc1N1CCN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)CC1 12586569 CIFCXNQXKNHNGP-UHFFFAOYSA-N 412.881 2.351 0 40 HEAB Cn1c(=O)c2c(ncn2CCCC(=O)Nc2ccc(Cl)c(Cl)c2)n(C)c1=O 12629589 KEWXJEQIXDVSGL-UHFFFAOYSA-N 410.261 2.159 0 40 HEAB COc1ccc(CNC(=O)[C@H](NC2=NS(=O)(=O)c3ccccc32)C(C)C)cc1 12949035 LRWSVUVIQJWDHW-GOSISDBHSA-N 401.488 2.075 0 40 HEAB C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1ccc2c(c1)C(=O)N(C)C2=O 12983660 NMCPMDNDILPWSI-LBPRGKRZSA-N 400.456 2.149 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2ccc(COc3ccccc3)o2)NC(=O)NC1 12993244 KPYNKXMBUGPHER-UHFFFAOYSA-N 400.387 2.145 0 40 HEAB O=C(N[C@H]1CCS(=O)(=O)C1)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1 13005364 PNWIQWWOJPMIOF-LBPRGKRZSA-N 406.464 2.052 0 40 HEAB O=S(=O)(c1cccnc1)N1CCC(O)(Cn2ccc3nc(Cl)ccc32)CC1 13266227 RKGDKKYFLZWEQP-UHFFFAOYSA-N 406.895 2.301 0 40 HEAB CCOC(=O)C1CCN(C(=O)C23C[C@@H]4C[C@H](C2)CC(n2nnc(C)n2)(C4)C3)CC1 13815251 AAVXTMBUKKSOPE-XBLGPDGASA-N 401.511 2.079 0 40 HEAB C[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1 14109892 KVLIGJRWQARXHF-LBPRGKRZSA-N 400.460 2.483 0 40 HEAB Cc1nc(-c2cc(C(=O)NCc3ccc(CS(N)(=O)=O)cc3)n(C)c2)cs1 14227024 MRSYMVHAQQFSDB-UHFFFAOYSA-N 404.517 2.176 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(C(N)=O)cc2)ccc1OC 15498166 SSGODQUANCDVCK-UHFFFAOYSA-N 405.476 2.077 0 40 HEAB Cc1cc(C(=O)NC[C@@H](c2cccc(Cl)c2)N(C)C)nc(N2CCOCC2)n1 19660374 BKVDZGTYBVUMBA-SFHVURJKSA-N 403.914 2.308 0 40 HEAB COc1cc(OC)cc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCOCC2)c1 19819755 ZSPQHRJEDKGQQY-LJQANCHMSA-N 414.458 2.236 0 40 HEAB Cc1ccc([C@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)N2CCN(C)CC2)cc1 22582866 OUMUYJSRGFRBRU-FQEVSTJZSA-N 416.472 2.317 0 40 HEAB O=C1CCc2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc3c2N1CC3 22908348 UZSLHUZPZXRXPB-UHFFFAOYSA-N 411.527 2.028 0 40 HEAB COCCNC(=O)c1ccccc1NCC(=O)Nc1cc(NC(C)=O)ccc1OC 26222469 CUTCRVACTVKNJT-UHFFFAOYSA-N 414.462 2.080 0 40 HEAB CCCn1c(N2CCN(C(=O)Nc3ccccc3)CC2)nc2c(C)nn(C)c2c1=O 28557038 GSZYWSYNWZQOBJ-UHFFFAOYSA-N 409.494 2.203 0 40 HEAB CCOC(=O)[C@@H]1CCCN(S(=O)(=O)NCc2ccnc(OC3CCCC3)c2)C1 30421468 PVNYKZJWNHERAO-MRXNPFEDSA-N 411.524 2.013 0 40 HEAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)N2CCOCC2)n1C 32579547 JFDZZIGPBYOGCD-UHFFFAOYSA-N 406.508 2.052 0 40 HEAB C[C@@H](NC(=O)COc1ccccc1)C(=O)N1CCC[C@@H]1c1nnc2n1CCCCC2 32970551 MNYYPXAMMSFIFW-SJLPKXTDSA-N 411.506 2.252 0 40 HEAB NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1ccc(Br)cc1F 35300914 MSUOLPYIECJGLE-INIZCTEOSA-N 406.255 2.439 0 40 HEAB Cc1cc(C(=O)NCCn2ncc3c(=O)n(Cc4ccc(F)cc4)cnc32)c(C)o1 36660480 BSXHFTBRWWVHOB-UHFFFAOYSA-N 409.421 2.420 0 40 HEAB Cc1ccccc1N(CC(=O)NCc1ccccc1Cn1ccnc1)S(C)(=O)=O 40023581 ICMWTOXYALJELL-UHFFFAOYSA-N 412.515 2.322 0 40 HEAB COc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccn3)C2)cc1OC 40149801 GPEYUHJTFDDRMN-HNNXBMFYSA-N 419.503 2.447 0 40 HEAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2C)cc1 48090198 GBNHROKKZPAQHR-UHFFFAOYSA-N 415.515 2.442 0 40 HEAB Cc1cccc(N(C)C(=O)Cn2cc(S(=O)(=O)N3CCCCCC3)ccc2=O)c1 49410510 YRYSJWSQARNYDB-UHFFFAOYSA-N 417.531 2.384 0 40 HEAB Cc1ccc(CNC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)cc1 57520155 OIKBYGOIUMRTDJ-UHFFFAOYSA-N 422.514 2.271 0 40 HEAB CC(=O)Nc1cccc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)c1 71850231 UOMCHSVNWAJOKH-MRXNPFEDSA-N 407.517 2.176 0 40 HEAB CCN1C[C@@H](C(=O)N2CCC[C@H](c3cc(NC)nc(-c4ccncc4)n3)C2)CC1=O 72391324 ZWCZBJRAYXWVLD-IRXDYDNUSA-N 408.506 2.155 0 40 HEAB O=C(CCn1cnnn1)NC1CCN(CC2(c3ccccc3F)CCCC2)CC1 72393487 KIVGTKURGBSEOD-UHFFFAOYSA-N 400.502 2.295 0 40 HEAB CCOc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]32)cc1 100033081 BNZBTXCECMTAIU-ZWKOTPCHSA-N 411.393 2.156 0 40 HEAB CCCC(=O)N1CCC[C@H](c2cc3nc4c(c(O)n3n2)CN(C(=O)C(C)C)CC4)C1 100234498 LXKOZQUYCHLGPI-HNNXBMFYSA-N 413.522 2.482 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21)Nc1cccc(F)c1 101165883 XTGYYZWLJJFELT-CVEARBPZSA-N 401.785 2.411 0 40 HEAB CN1C(=O)[C@@H](C(=O)N2CCN(c3ccccn3)CC2)[C@@H]2C[C@]1(C)Oc1ccccc12 101368226 RZTXNSAWZSJWCV-MONBJTKQSA-N 406.486 2.101 0 40 HEAB Cc1c(C(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cnn1-c1ccccc1 225601036 PENXFVKJSMCXEO-UHFFFAOYSA-N 418.501 2.312 0 40 HEAB COC(=O)c1ccc(N2C(=O)C[C@H](SC(=S)N3C[C@H](C)O[C@H](C)C3)C2=O)cc1 227003219 PIHYJHDMCNFQJE-ZOWXZIJZSA-N 422.528 2.232 0 40 HEAB C[C@@H](Oc1nn(-c2ccccc2)cc1Cl)C(=O)N1CCN(c2ncccn2)CC1 227152286 VDHRSQAGMGADHQ-OAHLLOKOSA-N 412.881 2.432 0 40 HEAB CC(=O)N[C@H]1CC[C@](CNC(=O)CCn2nccc2C)(c2ccccc2)CC[C@@H]1O 257270068 MSQXBXDMIWUXQE-FUDKSRODSA-N 412.534 2.075 0 40 HEAB CN(Cc1ccc(OCC(=O)N2CCOCC2)cc1)C[C@@H](O)COC1CCCCC1 257282940 OVZKADQWVIXECO-HXUWFJFHSA-N 420.550 2.066 0 40 HEAB COc1ccc(S(=O)(=O)N2CC[C@H](c3ccnc(Nc4ncccn4)n3)C2)cc1 257318006 VMCGIYNOJZWPGN-AWEZNQCLSA-N 412.475 2.197 0 40 HEAB COc1ccc(S(=O)(=O)N2CC[C@@H](c3ccnc(Nc4ncccn4)n3)C2)cc1 257318007 VMCGIYNOJZWPGN-CQSZACIVSA-N 412.475 2.197 0 40 HEAB O=C(COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1)N1CCOCC1 409194376 KVGZLXWBSBMHFZ-XSFVSMFZSA-N 421.453 2.017 0 40 HEAB CCOC(=O)c1c(NC(=O)CN[C@H](C)c2c(C)noc2C)sc(C(N)=O)c1C 612461711 QMKABTQOOHCKNJ-SECBINFHSA-N 408.480 2.226 0 40 HEAB COc1cccc(CN(C)C(=O)CCNS(=O)(=O)c2cccc(C(C)=O)c2)c1 3414579 FJBVNYFBMYCIRX-UHFFFAOYSA-N 404.488 2.225 0 40 HEAB Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c1Cl 3551284 QGSFLHDAAHGHMI-UHFFFAOYSA-N 407.217 2.468 0 40 HEAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1 4352422 KRNCALZGRXSPLT-UHFFFAOYSA-N 409.398 2.094 0 40 HEAB COC(=O)c1c(N[C@](NC(C)=O)(C(=O)OC)C(F)(F)F)sc2c1CCCC2 4553082 YSIVAXGNHVZACS-OAHLLOKOSA-N 408.398 2.393 0 40 HEAB CC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1 4816102 ROJSAHVSGZWATJ-UHFFFAOYSA-N 413.459 2.272 0 40 HEAB Cc1csc2nc(COC(=O)c3ccc4c(c3)NC(=O)[C@H]3CCCN43)cc(=O)n12 7813744 XVDVYVCNUBWWRG-MRXNPFEDSA-N 410.455 2.342 0 40 HEAB COC(=O)c1ccc(COC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)o1 7981954 DHUYVECLRBRRJO-YUNKPMOVSA-N 406.435 2.246 0 40 HEAB O=C(OCC(=O)N1CCN(c2ccccc2F)CC1)c1cc(=O)[nH]c2ccccc12 8211815 RGKZIWGLUFPMAY-UHFFFAOYSA-N 409.417 2.173 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)c1C 8327982 JWGYWJBVRCKEPK-SFHVURJKSA-N 411.458 2.101 0 40 HEAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cc2ccccc2o1 8734581 SGZJKBQUIKFDBG-UHFFFAOYSA-N 400.456 2.384 0 40 HEAB CCCCn1c(N)c(N(CC)CC(=O)N[C@H](CC)c2ccc(C)cc2)c(=O)[nH]c1=O 9584815 PYPBGQOQPRPLSK-QGZVFWFLSA-N 415.538 2.321 0 40 HEAB CCC1(CC)NC(=O)N(CC(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)C1=O 10166586 WQTDXBIPKOFHPK-JTQLQIEISA-N 413.833 2.460 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c(C)c1 10680163 FCVPOGOCJINBAM-UHFFFAOYSA-N 414.574 2.497 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccn3)CC2)cc1OCC 10707919 MPDGBUZXFVFJMR-UHFFFAOYSA-N 419.503 2.026 0 40 HEAB Cc1ccccc1Cn1cnc2c(cnn2CCNC(=O)Cc2ccc(F)cc2)c1=O 12072166 KMJPVBYUEZAPHT-UHFFFAOYSA-N 419.460 2.448 0 40 HEAB NS(=O)(=O)c1ccc(CC(=O)N[C@@H](Cc2cccs2)c2ccccn2)cc1 12234237 XRMUUKPYSQWBBX-SFHVURJKSA-N 401.513 2.433 0 40 HEAB C[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)CCO1 12795981 XDCIKBLLPQBKMO-MRXNPFEDSA-N 400.500 2.295 0 40 HEAB CNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2C(F)(F)F)c2ccccc2O1 12975817 VVYFWMFRIZBIBV-CQSZACIVSA-N 400.378 2.408 0 40 HEAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(NC(C)=O)cc3)C2=O)cc1 14094521 HRAMJTYPSFAMNQ-OAQYLSRUSA-N 410.430 2.059 0 40 HEAB COc1ccccc1CC(=O)N1CCCC[C@@H]1c1nc(O)c2c(n1)CN(C(C)=O)CC2 19018968 GJWMRKSVQKUYJW-LJQANCHMSA-N 424.501 2.392 0 40 HEAB COc1ccc(OC)c(CC(=O)N(C)Cc2cc(N(C)C)nc([C@@H]3CCCN3)n2)c1 19760187 ANDYGCUIJQTERG-SFHVURJKSA-N 413.522 2.185 0 40 HEAB COC(=O)c1cccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)c1 20244974 MNCVMDAFZQMDHL-UHFFFAOYSA-N 419.503 2.342 0 40 HEAB O=C(CSc1nnc(N2CCN(c3ccccc3)CC2)s1)NC[C@@H]1CCCO1 23140054 VJFLSXWDHGSGDU-INIZCTEOSA-N 419.576 2.252 0 40 HEAB CC(=O)Nc1cccc(C(=O)N2CCN([C@H](C(N)=O)c3ccc(Cl)cc3)CC2)c1 23995523 HSNONPZEMFUVNU-IBGZPJMESA-N 414.893 2.283 0 40 HEAB CN1CCN(C(=O)COc2ccc3c(c2)CCC(=O)N3)c2nc3ccccc3nc21 25907809 OYAGNNCDJCMIEM-UHFFFAOYSA-N 403.442 2.376 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@@]21C 36379613 ALEXXDVDDISNDU-OLLSANEXSA-N 404.503 2.352 0 40 HEAB Cc1nn(C(F)F)cc1S(=O)(=O)N1CCN(Cc2cccc(F)c2F)CC1 36614875 PQTYXGVHBMAWKJ-UHFFFAOYSA-N 406.405 2.371 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1ccc3c(c1)OCCO3)O2 64988388 AEGLAUPODVADHB-GOSISDBHSA-N 418.471 2.322 0 40 HEAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)N3CCCCCC3)ccc2=O)cc1 65237463 ILYXHNPIKVBNLM-UHFFFAOYSA-N 419.503 2.060 0 40 HEAB CCOc1ccccc1-n1ccn(CC(=O)Nc2cccc(C(C)=O)c2)c(=O)c1=O 67256680 DQKWKKDFMKFLOZ-UHFFFAOYSA-N 407.426 2.239 0 40 HEAB CCOc1ccc(-n2ccn(CC(=O)NCc3cccc(Cl)c3)c(=O)c2=O)cc1 67319672 ABBNEACSFXSHNA-UHFFFAOYSA-N 413.861 2.368 0 40 HEAB CCCN(CCC)S(=O)(=O)c1cncc(Br)c1N1CCNCC1 72210858 AKSTXIOASIVVSN-UHFFFAOYSA-N 405.362 2.064 0 40 HEAB NC(=O)[C@]1(Cc2ccc(-c3ccc(F)cc3)cc2)CN(C(=O)[C@H]2CCCO2)CCO1 72389290 IUJNVTGRAXRHKB-OFNKIYASSA-N 412.461 2.297 0 40 HEAB NC(=O)c1cc([C@@H]2CCCN(c3ccc(F)cc3S(=O)(=O)C(F)(F)F)C2)n[nH]1 95410437 VEACMSJJMOUIAG-SECBINFHSA-N 420.388 2.325 0 40 HEAB COc1ccc([C@@H](CC(=O)N2CCOCC2)c2oc(C)cc(=O)c2O)cc1OC 96116281 VBYBDJPUFXFCAU-OAHLLOKOSA-N 403.431 2.052 0 40 HEAB biogenic COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)CC3 103073024 OVZUFOKGUUEFFA-GJZGRUSLSA-N 423.469 2.014 0 40 HEAB NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1S(=O)(=O)c1cc(Br)cnc1Cl 106866891 OVALNEZNMVFVJL-MIMYLULJSA-N 422.732 2.305 0 40 HEAB O=C(NCCOCc1ccccc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 224373280 UVOSEAZPXFJAJA-KRWDZBQOSA-N 408.545 2.482 0 40 HEAB Cc1ccc2c(c1)c(=O)ccn2CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 225746654 AUTLBSVJQOYROA-UHFFFAOYSA-N 419.481 2.383 0 40 HEAB COc1ccc(OC)c(C(=O)N2CCC[C@@H](c3nc(C)c(CC(N)=O)c(C)n3)C2)c1 257253692 JZXHKHOILHCKOC-OAHLLOKOSA-N 412.490 2.158 0 40 HEAB CCn1cc(CN2C[C@@H]3Cc4nnc(C(=O)Nc5cccc(F)c5)n4C[C@H]3C2)cn1 306138375 RWBDCQSKOVOPAW-JKSUJKDBSA-N 409.469 2.190 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(OC)c(OC)c2)cc1C 408559121 LGMNRTMJNWFINL-CYBMUJFWSA-N 408.476 2.326 0 40 HEAB CN1C(=O)c2ccc(-c3cnn(C)c3)cc2O[C@H]2CN(Cc3ccncc3F)C[C@H]21 514290092 RTYONGMVOAPRPD-CTNGQTDRSA-N 407.449 2.339 0 40 HEAB biogenic,in-vitro Cc1n[nH]c(C)c1CNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12 524732898 YHEMKZUIVJDKKL-OAQYLSRUSA-N 415.453 2.458 0 40 HEAB CCN(CC)CCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)cc1C 575422719 CCLIGGKKEZQZSG-SFHVURJKSA-N 416.609 2.213 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCc3cnc(N4CCOCC4)nc32)cc1Cl 670317778 XQGMSWMKEBFNIN-UHFFFAOYSA-N 424.910 2.117 0 40 HEAB COc1cccc([C@H](Cc2cc(C)cc(C)c2)NC(=O)[C@@H]2CCS(=O)(=O)N2)c1 1543905811 QNCDFGGRFJPYRA-PMACEKPBSA-N 402.516 2.404 0 40 HEAB Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCCC3)c(=O)[nH]c2c1C 889750 XNYAVFVIOUSCIH-YLJYHZDGSA-N 408.506 2.496 0 40 HEAB CC1CCN(c2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C)CC1 1247473 JVTGHUUWDAIKKH-UHFFFAOYSA-N 401.898 2.372 0 40 HEAB O=C1c2ccccc2C(=O)N1C[C@H]1c2ccccc2CCN1C(=O)N1CCOCC1 1305022 ZZHJYSSDHZMWGQ-FQEVSTJZSA-N 405.454 2.334 0 40 HEAB COc1ccc(OC)c(N2C(=S)N(c3ccccc3)[C@H]3CS(=O)(=O)C[C@@H]32)c1 1314423 MXMHXJVMUIQTIQ-IRXDYDNUSA-N 404.513 2.481 0 40 HEAB COc1ccccc1/C=c1\sc2n(c1=O)[C@H]1c3ccccc3O[C@@](C)(N=2)[C@@H]1C(C)=O 2699432 SXRYTOOFMQJHOE-CZIBOCEUSA-N 420.490 2.284 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(=O)n(C3CCCC3)c(=O)[nH]c2c1 2952694 FQQUMNHCVSJLIV-UHFFFAOYSA-N 407.426 2.464 0 40 HEAB aggregator CC(C)(C)NC(=O)NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1N 3355253 MCCMCPNHQGZTMG-UHFFFAOYSA-N 412.519 2.452 0 40 HEAB CCCCc1ccc(-n2c(C)cn3c4c(=O)n(CCOC)c(=O)n(C)c4nc23)cc1 4303856 AIQBCEJUSAKSQG-UHFFFAOYSA-N 409.490 2.436 0 40 HEAB Nc1cc(N)nc(SCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1 4938262 MKCKMFXUTZIXNG-UHFFFAOYSA-N 412.441 2.101 0 40 HEAB CCOC(=O)C1=C(Cn2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)NC(=O)N[C@H]1C 5224515 NHCOJLALXOQIFP-MNOVXSKESA-N 416.503 2.101 0 40 HEAB O=C(COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)NC(=O)NC1CCCC1 6475946 WMLKILLUGNCCGL-UHFFFAOYSA-N 423.469 2.395 0 40 HEAB C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 7007839 YVWIKFMSKNSJDV-CZUORRHYSA-N 416.927 2.199 0 40 HEAB COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1F 7982282 AQZKCSDQJUDMEL-UHFFFAOYSA-N 422.478 2.127 0 40 HEAB O=C(CSc1ccncc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 8030751 DYBQYDDNEDWXGT-OVCLIPMQSA-N 403.529 2.319 0 40 HEAB CC[C@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(OC)nc1 8077977 MYHVXUHKBIPGIZ-SJCJKPOMSA-N 402.476 2.182 0 40 HEAB CCOCCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccc(C)cc2)c(=O)n1C 8725094 XAQPMFSAIJMFFS-INIZCTEOSA-N 424.505 2.047 0 40 HEAB O=C(CC1CCCC1)NCCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 11796160 OKKYIZFXGWZYPR-UHFFFAOYSA-N 411.543 2.364 0 40 HEAB COc1ccc(-c2cc3nc([C@@H](C)NC(=O)[C@@H]4CC(=O)OC4(C)C)nn3cn2)cc1 12085128 UQCKRWSHNNAVLV-DOMZBBRYSA-N 409.446 2.319 0 40 HEAB Cc1nc(NC(=O)CN2CC[C@]3(CCC2=O)NC(=O)c2ccccc2N3)sc1C 12085594 UVPJOMIRMJNUPF-FQEVSTJZSA-N 413.503 2.263 0 40 HEAB CS(=O)(=O)c1cnc(-c2ccccn2)nc1C1CCN(C[C@@H]2CCOC2)CC1 12119411 DUTRJARNWGCJOX-HNNXBMFYSA-N 402.520 2.158 0 40 HEAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCCc2ccccc21 12236078 DDTVMAULMSVYOC-MRXNPFEDSA-N 409.533 2.001 0 40 HEAB CCn1c(=O)n(CCC(=O)OCc2cc(=O)n3c(C)csc3n2)c2ccccc21 12457829 OEHBEWSYAIFUSZ-UHFFFAOYSA-N 412.471 2.334 0 40 HEAB COc1cccc(-n2cnnc2SCCN2C(=O)c3ccccc3S2(=O)=O)c1 12537957 INDNAGKTALBTLA-UHFFFAOYSA-N 416.484 2.213 0 40 HEAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cccc(S(=O)(=O)N(C)C)c1 12542412 CFHYZEALTXOUJH-UHFFFAOYSA-N 416.547 2.249 0 40 HEAB O=C(Nc1ccnn1Cc1ccccc1Cl)C1=CC=CN2CCS(=O)(=O)N=C12 12776385 HATYHDBYGAOVIF-UHFFFAOYSA-N 417.878 2.021 0 40 HEAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3c(C)nn(C)c3C)CC2)c1 12899692 AJDWSZOYBNAIEX-UHFFFAOYSA-N 418.519 2.279 0 40 HEAB CN1N=C(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)CCC1=O 13008075 NHKAOTHGZOPBDB-UHFFFAOYSA-N 414.487 2.054 0 40 HEAB C[C@H](C(=O)NCCCc1ccccc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 13649416 CJWDOPGIGZLZEE-MRXNPFEDSA-N 418.515 2.361 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@H](CCSC)N2C(=O)c3ccccc3C2=O)CC1 14135105 OFFGTJLGHFVVQV-KRWDZBQOSA-N 418.515 2.206 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@@H]1COc2ccccc2O1 15712045 GGUCIWGQTYGWHK-FQEVSTJZSA-N 416.499 2.446 0 40 HEAB Cc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc2c(c1)OCCO2 15780551 BIZLWIRVUGDWHX-UHFFFAOYSA-N 424.500 2.107 0 40 HEAB C[C@H](C(=O)NCc1ccccc1F)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2 19080430 LPDZWIOVZCSMAP-CMJOXMDJSA-N 424.476 2.395 0 40 HEAB Cc1[nH]c(=S)n(-c2ccc(I)cc2)c(=O)c1CC(=O)O 20156384 OEWTUJAJMWFJRO-UHFFFAOYSA-N 402.213 2.435 0 40 HEAB O=C1NC2(CCN(S(=O)(=O)c3ccccc3F)CC2)N=C1c1ccc(F)cc1 35445306 KPARWOGBIRGMCZ-UHFFFAOYSA-N 405.426 2.065 0 40 HEAB O=C(NCc1ccc(F)cc1)C1CCN(Cc2cc(=O)n3ccsc3n2)CC1 48287919 FICGMYDAJIFLFG-UHFFFAOYSA-N 400.479 2.424 0 40 HEAB CCOC(=O)c1sc2nc(CN3CCC[C@H](C(=O)OCC)C3)[nH]c(=O)c2c1C 58162313 IWADSQHYLNUMDY-LBPRGKRZSA-N 407.492 2.245 0 40 HEAB CCOc1ccc(NC(=O)CNC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 60083003 AEHYUCVQTUPFSY-OAHLLOKOSA-N 411.458 2.202 0 40 HEAB O=C(CCn1cc(Br)ccc1=O)N[C@H]1CCN(Cc2ccccc2)C1 65518486 NGTZEFHUPBARTQ-KRWDZBQOSA-N 404.308 2.392 0 40 HEAB CCCc1noc(-c2ccnc(-n3cnc(C(=O)NCCCN4CCCC4=O)c3)c2)n1 71768484 ZOBDVDQWDFWGOV-UHFFFAOYSA-N 423.477 2.012 0 40 HEAB CCn1c(C2CCN(C(=O)CSc3ccc(F)cc3)CC2)nn(CCOC)c1=O 77147471 POKXECWJESGRKN-UHFFFAOYSA-N 422.526 2.349 0 40 HEAB CC(C)[C@@H](C(=O)NCc1cccc(NC(=O)c2ccco2)c1)N1CCCS1(=O)=O 89791099 DCAIPGZEUHZSIO-SFHVURJKSA-N 419.503 2.208 0 40 HEAB CS(=O)(=O)[C@](Br)(I)[C@@H](O)c1ccccc1 96520941 ZWXSFXIAGKKKCG-DTWKUNHWSA-N 405.051 2.248 0 40 HEAB CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@H]1c1ccccc1C(F)(F)F 100149749 HPGBENUXKSPAOB-ZDUSSCGKSA-N 411.332 2.409 0 40 HEAB O=c1c(CN2CCSCC2)coc(O)c1CN1CCO[C@@H](c2ccccc2)C1 101374027 NCJXNRDIQRHUIC-LJQANCHMSA-N 402.516 2.468 0 40 HEAB COc1ccc(CN(C)C(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c(OC)c1OC 102397151 YQXYGVRZVHSDGM-HZPDHXFCSA-N 418.490 2.236 0 40 HEAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1CCc1ccccc1 105352085 WDEINBOUOXDXJQ-VKDGWMQASA-N 401.466 2.156 0 40 HEAB Nc1cccc(CN[C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)c1 215672025 SOGBCPRENAOXIB-HNNXBMFYSA-N 421.238 2.295 0 40 HEAB Cc1cccc(CCCNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1 219989797 WYLDWFLPCJNRQL-UHFFFAOYSA-N 402.516 2.379 0 40 HEAB COc1ccc(CNS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc1OC 225162408 JRFORDWPQRITJS-UHFFFAOYSA-N 414.509 2.018 0 40 HEAB CN1CCN([C@H]2CC[C@](CNC(=O)c3cccnc3)(c3ccccc3)CC[C@@H]2O)CC1 257323179 WJAYNENQFJDSHZ-LSQMVHIFSA-N 422.573 2.300 0 40 HEAB COc1cccc(CN2C[C@@]3(F)CN(C(=O)[C@@H](O)c4ccccc4)C[C@@]3(F)C2=O)c1 306143136 XUAZVYOIQHROAO-VLCRHTCISA-N 416.424 2.030 0 40 HEAB CS(=O)(=O)c1ccc(CCC(=O)NC[C@](O)(c2ccoc2)c2ccco2)cc1 390827309 WSNDSVQLZVXMQW-FQEVSTJZSA-N 403.456 2.261 0 40 HEAB CC(C)OC(=O)c1cccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 408618730 FGMYUTUMXNWESG-FKAIMOKRSA-N 408.454 2.243 0 40 HEAB Cc1cccc(CNC[C@]2(O)CN(C(=O)Cc3ccc(Cl)cc3)C[C@H]2O)c1C 585290990 YUPPSXBLEYSFSB-IRLDBZIGSA-N 402.922 2.223 0 40 HEAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(CN2CCS(=O)(=O)CC2)c1 625097833 JFSGFXCOCJAZPC-UHFFFAOYSA-N 416.499 2.331 0 40 HEAB O=C(Nc1ccccn1)[C@H]1CCCN(C(=O)[C@H]2CC(=O)N(c3cccc(F)c3)C2)C1 1148333379 BAZFTRZKMDOYOA-HOTGVXAUSA-N 410.449 2.451 0 40 HEAB O=C(c1cncc(Br)c1)N1CCN(c2nc(O)c(F)c(C3CC3)n2)CC1 1888873360 OKDPBEVRGNQEHL-UHFFFAOYSA-N 422.258 2.319 0 40 HEAB CC(C)c1nc2ccccc2n1CC(=O)N(C)C[C@@]1(O)CCCN(c2cnccn2)C1 2037884087 WBVBUOYRIXEKLY-QHCPKHFHSA-N 422.533 2.440 0 40 HEAB O[C@@H](CNc1ccccn1)COc1ccc(OC[C@@H](O)CNc2ccccn2)cc1 848888 IWSFHQAHRDETLQ-ROUUACIJSA-N 410.474 2.180 0 40 HEAB O=C(Cn1ncc(N2CCOCC2)c(Br)c1=O)c1ccc(Cl)cc1 1386887 IPQOGEIGBQEMMW-UHFFFAOYSA-N 412.671 2.379 0 40 HEAB O=C(CC[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O)NCc1ccc2c(c1)OCO2 2966760 PUFLXHVWRZHCOI-HNNXBMFYSA-N 422.466 2.180 0 40 HEAB Cc1cc(C)n2nc(SCC(=O)NC(=O)c3ccc(OC(F)F)cc3)nc2n1 3402175 ZRIOYUWVAQDGLO-UHFFFAOYSA-N 407.402 2.391 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CNC(=O)c2ccc(C)cc2)c1C 3428569 MDMMMERUNBYWFS-AWEZNQCLSA-N 400.431 2.271 0 40 HEAB CC(=O)Nc1cccc(NC(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1 4479734 MBVJEHBXOWWVMF-MRXNPFEDSA-N 410.430 2.343 0 40 HEAB CN(C(=O)COC(=O)c1sc2ccccc2c1Cl)[C@@H]1CCS(=O)(=O)C1 4870881 JFNSQAWESPLXLH-SNVBAGLBSA-N 401.893 2.357 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CCc2ccco2)cc1 7291100 KRBYMVCVEHCCJL-UHFFFAOYSA-N 408.476 2.425 0 40 HEAB COc1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)c(OC)c1 8397005 UPSVCBAOTNXXHN-UHFFFAOYSA-N 424.475 2.126 0 40 HEAB CC(C)C(=O)Nc1ccc(C(=O)COC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1 8939789 IFMXSGCOZBYHGS-UHFFFAOYSA-N 421.453 2.497 0 40 HEAB COc1ccc(N2C[C@H](CNS(=O)(=O)c3ccc(OC)c(OC)c3)CC2=O)cc1 9035738 FXBPYSNQBFSWGF-AWEZNQCLSA-N 420.487 2.044 0 40 HEAB COc1ccc(OC)c(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)c1 9416487 FSGBBWYNRRMGJU-UHFFFAOYSA-N 423.404 2.377 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)NC3CCCCC3)CC2=O)c(OC)c1 11833069 KPKUWXPYNMICLD-GJZGRUSLSA-N 418.490 2.437 0 40 HEAB CN1CCN(c2ncc(-c3ccncc3)c([C@H]3CCCN(C(=O)C4CC4)C3)n2)CC1 12120175 VKFMHWMVVXQPSQ-IBGZPJMESA-N 406.534 2.406 0 40 HEAB CS(=O)(=O)c1snnc1C1CCN(Cc2ccnn2[C@H]2CCCCO2)CC1 12121366 DOBPKBRWENKPQK-OAHLLOKOSA-N 411.553 2.217 0 40 HEAB CCC[C@@H](C)NC(=O)c1cc(S(=O)(=O)NCCOC)ccc1Br 12728442 MAVCSEWENKKILE-LLVKDONJSA-N 407.330 2.292 0 40 HEAB C[C@@H]1CCc2c(sc3ncnc(N4CCN(S(=O)(=O)N5CCCC5)CC4)c23)C1 12813688 CCCSPNOBQACIER-CQSZACIVSA-N 421.592 2.279 0 40 HEAB CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)C1 12852585 CYSLRCQSZCNSKM-KRWDZBQOSA-N 408.520 2.277 0 40 HEAB CN(CC(=O)N1CCN(C(=O)c2ccco2)CC1)Cc1ccc(Br)cc1 14085607 LBCMIYVEDOELFY-UHFFFAOYSA-N 420.307 2.459 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@@H]2OC(=O)C(Br)=C2Br)cc1 16310309 PPRDVZYDQNSBLF-SNVBAGLBSA-N 411.071 2.158 0 40 HEAB COc1ccc(S(=O)(=O)N(C)Cc2nc(N(C)C)ncc2-c2cc(C)no2)cc1 19123554 JNABPLJJTVENNR-UHFFFAOYSA-N 417.491 2.335 0 40 HEAB NC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)[C@@H]2CCC(=O)N2)C1 19348254 NZWRRUGHBAFAGE-HTAPYJJXSA-N 411.527 2.330 0 40 HEAB O=C(Cn1cccn1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C1CCCCC1)CC2 19406039 WTEYBRLYVPQACU-FQEVSTJZSA-N 424.549 2.411 0 40 HEAB CCN(CC(=O)Nc1ccccc1C(=O)OC)S(=O)(=O)c1ccc(OC)c(C)c1 19929781 PDXAJBVOZBPYJE-UHFFFAOYSA-N 420.487 2.440 0 40 HEAB CN(C)c1ccc(NC(=O)Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)cc1 21023643 CAOPLNVXVNHJBN-UHFFFAOYSA-N 406.421 2.402 0 40 HEAB CCOC(=O)N1CCN([C@@H](c2ccncc2)c2c(O)cc(C)n(CC)c2=O)CC1 22697508 ZUCQRRMRMWHFQA-IBGZPJMESA-N 400.479 2.141 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC)CCC(=O)Nc2ccc(C(N)=O)cc2)cc1 24453486 ZVOQHJORVWFZBT-UHFFFAOYSA-N 419.503 2.224 0 40 HEAB O=C(Cn1nnc2cc3c(cc2c1=O)OCCO3)Nc1ccccc1C(F)(F)F 32647405 QGXXLKXHVDFNFZ-UHFFFAOYSA-N 406.320 2.220 0 40 HEAB CCOC(=O)C1=C(Cn2cnc3ccccc3c2=O)NC(=O)N[C@H]1c1ccccc1 32745093 GJEGOHFEIHKKJQ-IBGZPJMESA-N 404.426 2.268 0 40 HEAB CCCc1cc(=O)[nH]c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCCO3)n1 32747211 RGNCBRDJYCSDKH-UHFFFAOYSA-N 418.475 2.324 0 40 HEAB CN(C)[C@H](CNC(=O)CNC(=O)c1ccc(Br)o1)c1cccs1 36310008 ITFVQSCQECHFTB-SNVBAGLBSA-N 400.298 2.253 0 40 HEAB CC(C)(C)SCCNC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 38772528 OUWVCPVQKGCANM-UHFFFAOYSA-N 400.566 2.110 0 40 HEAB COc1nn(C)cc1C(=O)N1CCC[C@H](c2nnc(-c3ccc4c(c3)OCO4)o2)C1 42380030 MQNSJYBWHXIHEG-ZDUSSCGKSA-N 411.418 2.227 0 40 HEAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O 49941189 CWYAYSFJTFPMPU-ZACQAIPSSA-N 400.475 2.240 0 40 HEAB COc1ccccc1N1CCN(CCNS(=O)(=O)c2ccc(C)c(C)c2)CC1 56997597 MNONXAAPBNJJKW-UHFFFAOYSA-N 403.548 2.413 0 40 HEAB CC1CCN(S(=O)(=O)CC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C2CC2)CC1 58282578 IQSLDUCUUSBHSJ-HXUWFJFHSA-N 408.520 2.087 0 40 HEAB CCn1nc(C)c(C(=O)N2CCC[C@H]([C@H]3Nc4ccccc4S(=O)(=O)N3)C2)c1C 72342559 JMWCUOWIALNGEM-KXBFYZLASA-N 417.535 2.102 0 40 HEAB CC(C)n1cnc2ccc(NC(=O)CCn3nnc4ccccc4c3=O)cc2c1=O 95480382 POYKUBQYUYJMGY-UHFFFAOYSA-N 404.430 2.111 0 40 HEAB Cc1noc(C)c1S(=O)(=O)NCCn1nc(-c2ccccn2)c2c1CCCC2 96121515 ASJFEVQSDOTMLU-UHFFFAOYSA-N 401.492 2.407 0 40 HEAB O=C(CCCn1cncn1)N1CCC[C@@H](c2cc3nc4c(c(O)n3n2)CCCC4)C1 100138612 VANDTRHISJWGOL-OAHLLOKOSA-N 409.494 2.092 0 40 HEAB CCn1cnnc1CNC(=O)N1[C@H]2CC[C@H]1CC(O)(Cc1ccc(F)cc1F)C2 101926774 HFTNEQOWKRYTSR-HOTGVXAUSA-N 405.449 2.386 0 40 HEAB COC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)cc1 222571898 XQFPNVRSKGJLBS-UHFFFAOYSA-N 408.501 2.454 0 40 HEAB COc1ccccc1OCCNC(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223623757 BKIUHWFCLOBCDB-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)NCc2nc(-c3cccc(OC)c3)no2)c1 223907914 NCYHQMDADSNAOD-UHFFFAOYSA-N 403.416 2.010 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)NC[C@@H](O)c3csc4ccccc34)cc21 225697066 VZGBNEIVEZICCB-OAHLLOKOSA-N 404.469 2.358 0 40 HEAB Cc1ccc(N([C@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)cc1C 260913059 ZVLGKYZFKHQHCM-SJLPKXTDSA-N 418.515 2.414 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1C 408556472 CWJIFDTXZFMRKG-ZDUSSCGKSA-N 406.460 2.080 0 40 HEAB COc1c(Br)cc(Br)cc1[C@@H]1CC(=O)N=C2N=CNN21 409376493 YMHCXKHQQHMUQY-VIFPVBQESA-N 402.046 2.396 0 40 HEAB O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)[C@H]2CCc3ccccc3C2)CC1 1653546031 SENCXQHAGZEJBO-FQEVSTJZSA-N 402.491 2.471 0 40 HEAB Cc1nc(N2CCOCC2)cc(N2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)n1 2086884429 RNWVTEZDLHCGOB-UHFFFAOYSA-N 423.443 2.065 0 40 HEAB O=C(/C=C/c1ccc2c(c1)OCO2)NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 2145569 BKDMEXMJGFNXGE-HRNFOAQLSA-N 423.494 2.111 0 40 HEAB biogenic Cc1ccc(S(=O)(=O)NC(=O)N[C@H](C)[C@H](c2ccccc2)N2CCOCC2)cc1 3202196 GPAOJILOQKOBDM-YLJYHZDGSA-N 417.531 2.445 0 40 HEAB CC(C)CCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 3355707 NNVWGMJJNPTPBS-UHFFFAOYSA-N 423.579 2.474 0 40 HEAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2CCCc3ccccc32)C1=O 3416046 WRXLHBGRKKJKGP-QFIPXVFZSA-N 407.426 2.162 0 40 HEAB O=S(=O)(CC12C3[C@@H]4[C@H]1C1[C@H]2[C@H]3C4(Br)C12OCCO2)c1ccccc1 4114145 MRBFUIJSQFBONF-UHZLMRBYSA-N 409.301 2.089 0 40 HEAB C[C@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)NC1CCCC1 4836077 RDPNCPRVHLHZEK-AWEZNQCLSA-N 420.487 2.362 0 40 HEAB CCOc1ccc(NC(=O)Cn2c(=O)n(CCCOC)c(=O)c3ccccc32)cc1 4999974 FPWKUGUMHXDNPO-UHFFFAOYSA-N 411.458 2.237 0 40 HEAB CCOc1ccc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1OC 5839733 REWDKIUJYJISSC-UHFFFAOYSA-N 418.421 2.487 0 40 HEAB COc1cccc(NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1 6558187 KMBQOBUPHREYPU-INIZCTEOSA-N 401.488 2.458 0 40 HEAB COc1ccc(NC(=O)COCC(=O)N2CCN(c3ccccc3OC)CC2)cc1 6953252 XDJCPSNBYAVNOZ-UHFFFAOYSA-N 413.474 2.008 0 40 HEAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)cc1 7940092 CMNBZLGRNNJOFQ-MRXNPFEDSA-N 410.426 2.398 0 40 HEAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1ccccc1 8038173 HQLKZTGIPYHJCY-ZDUSSCGKSA-N 415.833 2.015 0 40 HEAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nc(N)nc(N)n2)cc1 8333836 KXWSIYCUXIRIQK-UHFFFAOYSA-N 402.505 2.432 0 40 HEAB Cn1nc(C2CCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)N1CCOCC1 8635453 WZJVYCYXSHGXOG-OTWHNJEPSA-N 401.555 2.297 0 40 HEAB biogenic,in-vitro Cc1cc(Br)ccc1NC(=O)CNC(=O)CNC(=O)Cc1ccccc1 8924992 OOTIOUSVPHNTJW-UHFFFAOYSA-N 418.291 2.171 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@@H](c2ccc(OC)cc2)n2nnnc2N1 10232035 IEWCQWJJEUVGMK-QGZVFWFLSA-N 409.377 2.146 0 40 HEAB C[C@H](C(=O)N1CCC[C@@]2(C1)NC(=O)c1ccccc1O2)c1n[nH]c(=O)c2ccccc12 12183845 UWYFICQUAHVAPV-LFVRLGFBSA-N 418.453 2.168 0 40 HEAB O=C(COc1ccc(-c2cc3ccccc3oc2=O)cc1)N[C@@H]1C=CS(=O)(=O)C1 12323548 AZYQRXZYKDXRLA-MRXNPFEDSA-N 411.435 2.266 0 40 HEAB Cc1cc(C)n2c(CNC(=O)CCC(=O)c3ccc4c(c3)OCCCO4)nnc2n1 12767891 IBAGWAOJFQZUKM-UHFFFAOYSA-N 409.446 2.182 0 40 HEAB CCN1CCC[C@@H]1CNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1 13691746 WDKZIRCIAYUKBA-CTWPCTMYSA-N 407.580 2.372 0 40 HEAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)OCC(=O)N1CCCC1=O 14255252 SNABJLLWCFSZAX-UHFFFAOYSA-N 411.336 2.206 0 40 HEAB COc1ccc(NC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)cn1 15617210 HYEPPSXYDVPEAR-UHFFFAOYSA-N 403.382 2.416 0 40 HEAB Cn1ncc2c(=O)n(CC(=O)N3c4ccccc4OC[C@@H]3c3ccccc3)cnc21 17180505 AZWNJJKLQRCQBN-GOSISDBHSA-N 401.426 2.297 0 40 HEAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@H]2CCN(C(=O)c3ccc(=O)n(C)n3)C2)n1 19695025 MCNQNMDTFNJRJB-HNNXBMFYSA-N 422.464 2.072 0 40 HEAB Cn1c(=O)cc(C(=O)Nc2nnc(C(c3ccccc3)c3ccccc3)s2)[nH]c1=O 19714460 NMUQZXGQZCUQDB-UHFFFAOYSA-N 419.466 2.358 0 40 HEAB O=C(CCc1c[nH]c2ccccc12)NCCNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 20718906 DRZSGHXJQOWMJF-SFHVURJKSA-N 418.497 2.386 0 40 HEAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(Cc1cc(=O)n(C)c(=O)n1C)CC2 22357555 XVAPPIMQENENGF-HSZRJFAPSA-N 421.497 2.249 0 40 HEAB CCCCNC(=O)CN1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 22782582 TWHWUENMJVTBPR-UHFFFAOYSA-N 416.444 2.058 0 40 HEAB COc1ccc(OCCN2CCN(Cc3cc(=O)n4cc(C)ccc4n3)CC2)cc1 22794439 LSVRMHIIGSPTLI-UHFFFAOYSA-N 408.502 2.208 0 40 HEAB COc1cccc(N2C[C@H](C(=O)Nc3ccc(N4CCN(C)CC4)cc3)CC2=O)c1 23025036 RNOMYYHJZUQIDS-QGZVFWFLSA-N 408.502 2.439 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N(C)C[C@H]2COc3ccccc3O2)c1 24652790 HQWICTPXQFMUDF-KRWDZBQOSA-N 418.515 2.270 0 40 HEAB COCC(=O)Nc1cccc(NS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)c1 28258254 RDTUGVBJHYTZAV-ZDUSSCGKSA-N 417.487 2.370 0 40 HEAB COC(=O)c1ccc(NC(=O)CCn2cnc3cc(OC)c(OC)cc3c2=O)cc1 32124046 KPCQRQNEOUURBJ-UHFFFAOYSA-N 411.414 2.229 0 40 HEAB biogenic CSCC[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)c1nc2ccccc2[nH]1 32934024 KJGNTIYOJXSRRX-KRWDZBQOSA-N 423.498 2.177 0 40 HEAB COc1cc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)ccc1OCc1ccccc1 35392617 OMEIOECZOPQQDO-UHFFFAOYSA-N 423.513 2.311 0 40 HEAB COc1ccc(-c2n[nH]cc2[C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(=O)[nH]n2)cc1 36357893 QWGAIGBWESWYSB-AWEZNQCLSA-N 417.429 2.137 0 40 HEAB COc1ccc(-c2cc3c4nn(CC(=O)Nc5ccccc5)c(=O)n4ccn3n2)cc1 38487404 ZPINYICCKVGTSW-UHFFFAOYSA-N 414.425 2.458 0 40 HEAB CS(=O)(=O)NCCc1ccc(C(=O)Nc2ccc(Cn3cccn3)cc2)s1 40146220 RSNIHPFVNLQMQD-UHFFFAOYSA-N 404.517 2.337 0 40 HEAB COc1ccccc1CN(C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 44850058 QCGVYBANXGVGCW-UHFFFAOYSA-N 404.488 2.322 0 40 HEAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CCn3cnc4ccccc4c3=O)c2)n1 47317341 AXOHSZLSDRKQTP-UHFFFAOYSA-N 401.426 2.484 0 40 HEAB CC(C)NC(=O)C(=O)N1CCN(C(=O)CCc2ccc(-c3ccccc3F)o2)CC1 53719909 CEENPCBJLGAEOM-UHFFFAOYSA-N 415.465 2.214 0 40 HEAB CCOC(=O)CCN(CC1CC1)C(=O)c1ccc(S(=O)(=O)NC(C)(C)C)o1 58050471 NYJAEZZTUSLZPR-UHFFFAOYSA-N 400.497 2.162 0 40 HEAB COc1ccc(CCCNC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1OC 65091013 BVFIQJJLJYMIRV-UHFFFAOYSA-N 406.504 2.462 0 40 HEAB CCCn1cc(C(=O)N2CCC[C@H]([C@@H]3Nc4ccccc4S(=O)(=O)N3)C2)c(C)n1 72342545 JUZUMSMUYTZCOZ-HNAYVOBHSA-N 417.535 2.184 0 40 HEAB CC(C)(C)c1nc(CN2CCCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)no1 79062503 MGJKFHWQEWCINA-UHFFFAOYSA-N 418.523 2.140 0 40 HEAB NC(=O)NC1CCN(C(=O)[C@H](c2ccc(Br)cc2)N2CCCC2)CC1 79097268 GQWHJLWZTRAKKK-INIZCTEOSA-N 409.328 2.245 0 40 HEAB COC(=O)c1nc(NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)sc1C(C)C 85879199 YCLSQBBPWVGIMG-LBPRGKRZSA-N 416.459 2.132 0 40 HEAB biogenic COC(=O)[C@@H](c1ccccc1Cl)N1CCN(c2nccn(C3CC3)c2=O)CC1 95464243 WZYNOYVEAWFPLZ-QGZVFWFLSA-N 402.882 2.268 0 40 HEAB COc1ccc(S(=O)(=O)Nc2nccc(N(C)C)n2)c(NC(=O)C(C)(C)C)c1 95995723 CAEPSGVVUVPTTR-UHFFFAOYSA-N 407.496 2.337 0 40 HEAB O=C(C[C@H]1CSc2nc3c(c(=O)n21)CCC3)NCCCn1ccc2cccnc21 96353305 PANORGDHGNMESS-HNNXBMFYSA-N 409.515 2.325 0 40 HEAB COc1ccc(CCNC(=O)CN2C(=O)[C@@H](C)N=C(O)c3ccccc32)cc1OC 97531401 AIKFOWQVGQPRQJ-CQSZACIVSA-N 411.458 2.102 0 40 HEAB COc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCCCN(C)C)c2)cc1 224283808 QGEDCQYEGJOTAL-UHFFFAOYSA-N 405.520 2.202 0 40 HEAB COc1ccc(N(CCCC(=O)NCCCN2CCCCC2)S(C)(=O)=O)cc1 224357028 JGDMJTFRJDAMCD-UHFFFAOYSA-N 411.568 2.234 0 40 HEAB CN(c1ccc(Cl)c(C(=O)NC[C@@H]2COc3ccccc3O2)c1)S(C)(=O)=O 225278069 MNIJAXLTDXTWDV-CYBMUJFWSA-N 410.879 2.306 0 40 HEAB Cc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)OCC(=O)NC3CCCC3)[C@H]4C2=O)c1 245227108 ANIZHWPUKJCVAU-KDNSLJGTSA-N 424.497 2.192 0 40 HEAB Cc1cc(N2CC[C@](O)(CN(C)C(=O)c3ccc(CN4CCCCC4)cc3)C2)ncn1 257261774 LITAPFKOPOKTHK-DEOSSOPVSA-N 423.561 2.484 0 40 HEAB O=C1N(CC2CC2)CCO[C@]12CN(Cc1ccc3c(c1)OCO3)C[C@@H]2c1cccnc1 306130080 IVVUCJFNOPQVCL-YKSBVNFPSA-N 421.497 2.417 0 40 HEAB CS(=O)(=O)N(CC(=O)NCc1ccco1)Cc1ccc(Br)cc1 408623442 QVECZBLOAXPNQQ-UHFFFAOYSA-N 401.282 2.120 0 40 HEAB Cc1cc(S(=O)(=O)Nc2cccc(-n3cnnc3C)c2)ccc1OCC(=O)O 504247701 VZHGFTBCAFCMAP-UHFFFAOYSA-N 402.432 2.148 0 40 HEAB O=C1CN(C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)C(=O)N1c1ccccc1 1888930316 KLWKPHUBNYKYHO-UHFFFAOYSA-N 424.482 2.069 0 40 HEAB CCC(CC)NC(=O)[C@H]1C[C@]2(CO1)CN(c1cc(C(F)(F)F)ncn1)CCO2 2056225915 FMDWFVSIARJZJX-CXAGYDPISA-N 402.417 2.165 0 40 HEAB Nc1nnc(SCC(=O)OCC(=O)Nc2ccc(Br)cc2)s1 3358721 WBKUUAWLZWQCRR-UHFFFAOYSA-N 403.283 2.157 0 40 HEAB O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1 3449496 JQDUGVNKUIHLBM-ZZXKWVIFSA-N 400.378 2.243 0 40 HEAB Cn1ncc2c(N3CCOCC3)nc(N3CCN(c4cccc(Cl)c4)CC3)nc21 4272791 KDJUEYZFKNAHAL-UHFFFAOYSA-N 413.913 2.180 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nnc(CC)s2)cc1 4511576 VKQCUAUFLMHKTN-CQSZACIVSA-N 410.521 2.291 0 40 HEAB CCc1ccccc1N(CC(=O)NCCOC)C(=O)CCC(=O)Nc1nccs1 4848380 JDYWMUBZSDCRQD-UHFFFAOYSA-N 418.519 2.220 0 40 HEAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)c1C 4924356 VGIHOODMOZZZQN-UHFFFAOYSA-N 401.488 2.259 0 40 HEAB CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCc3ccccc32)cc1 5914398 CIMQQCBVIFHXNU-UHFFFAOYSA-N 402.472 2.121 0 40 HEAB NC(=O)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)c(F)c2)CC1 8810890 XDCZRHRHEJZXCP-UHFFFAOYSA-N 423.441 2.103 0 40 HEAB COc1ccc(N2CCn3c2nnc(C(=O)NCCCc2ccccc2)c3=O)cc1 12233974 HLVZDRWPBHIJOJ-UHFFFAOYSA-N 405.458 2.161 0 40 HEAB COc1ccccc1N1CCN(C(=O)CSc2nc3ccccc3c(=O)[nH]2)CC1 12371765 QTUKEHGCYIIQFF-UHFFFAOYSA-N 410.499 2.373 0 40 HEAB biogenic,in-vitro CCn1c(CCC(=O)N(C)Cc2ccco2)nc2cc(S(=O)(=O)N(C)C)ccc21 12627409 FKQKCJIYLHGAKA-UHFFFAOYSA-N 418.519 2.491 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)C3=Cc4ccccc4OC3)CC2)cc1 12789456 GFDAGKTUXQLSBE-UHFFFAOYSA-N 414.483 2.004 0 40 HEAB NC(=O)CCc1nnc(SCCCCN2C(=O)c3ccccc3C2=O)n1C1CC1 12889098 QAYMYKDKXVHOGK-UHFFFAOYSA-N 413.503 2.199 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)cc1 13121837 OATDPCNSANACJZ-UHFFFAOYSA-N 420.878 2.056 0 40 HEAB COc1ccc(NC(=O)Cn2nc(C(=O)Nc3ccc(C)cc3)ccc2=O)cc1OC 15884312 DMZPKBOFZCPBGY-UHFFFAOYSA-N 422.441 2.460 0 40 HEAB O=C(c1ccc(F)cc1)N1CCc2nc([C@H]3CCCN3C(=O)C3CC3)[nH]c(=O)c2C1 19332069 VAWHFXHKABBRCZ-GOSISDBHSA-N 410.449 2.181 0 40 HEAB CCNC(=O)[C@@]1(Cc2ccccc2-c2ccc(F)cc2)CN(C(=O)COC)CCO1 19529252 ZNBKQSXCFQFLCS-HSZRJFAPSA-N 414.477 2.415 0 40 HEAB CN(C)c1cc(CCNC(=O)C[C@H]2NC(=O)c3ccccc32)nc(-c2ccccn2)n1 19584291 QFJHDWDWWAJLAW-LJQANCHMSA-N 416.485 2.138 0 40 HEAB COC[C@@H](C)NC(=O)CN1CCC(c2ccc(-c3ccc(C(N)=O)cc3)cn2)CC1 19688011 AMZRZEGGUYYMSP-MRXNPFEDSA-N 410.518 2.178 0 40 HEAB Cc1nn(C)cc1CN1CCO[C@@H](c2c(C(=O)NCCO)sc3ccccc23)C1 19697674 JTLTXBBTATZJGK-QGZVFWFLSA-N 414.531 2.239 0 40 HEAB CCOc1ccc(CN2CCC(N3C(=O)NC4(CCN(C)CC4)C3=O)CC2)cc1 19699479 IRTHYVALKNPJSF-UHFFFAOYSA-N 400.523 2.066 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccsc2)N2CCOCC2)c(OC)c1 22767351 UMDVYLWMVWDWOC-INIZCTEOSA-N 412.533 2.117 0 40 HEAB CCCNC(=O)Cn1nc2c(c1NC(=O)Cc1ccc(OC)c(OC)c1)CSC2 23138861 JARBXLHOECYKJY-UHFFFAOYSA-N 418.519 2.355 0 40 HEAB O=C(Cc1ccc(N2CCCC2=O)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23804848 NVFFFUPLHKLTRK-UHFFFAOYSA-N 421.497 2.429 0 40 HEAB COC(=O)c1ccc(C)c(NC(=O)COc2ccccc2C(=O)N2CCOCC2)c1 24992010 SEMHYOYCTLLNLH-UHFFFAOYSA-N 412.442 2.272 0 40 HEAB CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N1CCC(C)CC1 26119020 FNYHBTJILIAMIA-UHFFFAOYSA-N 411.593 2.217 0 40 HEAB C[C@@H]1CCc2nc(NC(=O)C3=NN(c4ccc(F)cc4)[C@@H](C(N)=O)C3)sc2C1 29442285 DGCXHHUSTXHPKL-MEBBXXQBSA-N 401.467 2.466 0 40 HEAB COc1cccc(C(=O)CSc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c1 31753820 RXAMMKVTQSURRV-UHFFFAOYSA-N 421.544 2.001 0 40 HEAB O=C(OCCCn1c(=O)[nH]c2ccccc21)c1ccc(N2CCCS2(=O)=O)cc1 32882810 ONKRHGCPDBLQSK-UHFFFAOYSA-N 415.471 2.117 0 40 HEAB CCN(CC(=O)NC(C)(C)C)C(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O 32999631 JYYQVXNMHYXGPD-UHFFFAOYSA-N 422.485 2.255 0 40 HEAB O=C(Cn1cnc2c(nnn2Cc2cccc(Cl)c2)c1=O)Nc1cccc(F)c1 40478058 DAXLJWUFFBRAFH-UHFFFAOYSA-N 412.812 2.468 0 40 HEAB Cc1ccccc1NC(=O)C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 42079043 GFNHVYPFEKQORT-UHFFFAOYSA-N 401.488 2.034 0 40 HEAB Cc1noc(Cl)c1CCC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 48303580 YZHOQCHSYRRNAR-UHFFFAOYSA-N 408.861 2.491 0 40 HEAB CCN(C(C)=O)c1nc2ccccc2n(CC(=O)Nc2ccc3c(c2)OCO3)c1=O 64987616 WEWXCAJGVWQLAF-UHFFFAOYSA-N 408.414 2.137 0 40 HEAB CCOC(=O)CCCNS(=O)(=O)[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 78869778 UUGOEGDZHZPFGK-QGZVFWFLSA-N 412.508 2.050 0 40 HEAB CCN(CCNC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c1ccccc1C 84774756 RWTKFPXJRGNPGQ-INIZCTEOSA-N 406.527 2.096 0 40 HEAB COc1ccc2[nH]cc(CCNC(=O)COc3ccc(-c4nnn(C)n4)cc3)c2c1 96222754 ZSFSKKCRUSCGGP-UHFFFAOYSA-N 406.446 2.105 0 40 HEAB biogenic Cc1cccc(CN2CCS(=O)(=O)[C@@H]3CCN(C(=O)CC(C)(C)C)CC[C@@H]32)n1 96251647 VBGCSYONKKVWDI-RBUKOAKNSA-N 407.580 2.416 0 40 HEAB Cc1ccc(C)c(C(=O)COC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)c1 100748168 BIPDLCDLDZHSGG-XWOSKUCHSA-N 407.466 2.473 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1cccc2ccccc12 165684682 XISMGTXYNFAWFE-LATRNWQMSA-N 406.438 2.353 0 40 HEAB COc1ccc(OC)c(N([C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)S(C)(=O)=O)c1 220211759 HKHCTNYGIUFGHH-LBPRGKRZSA-N 422.459 2.226 0 40 HEAB Cn1c(=O)sc2cc(S(=O)(=O)NCc3cccc(N4CCCC4=O)c3)ccc21 225681347 REQJIWOLCPGLPI-UHFFFAOYSA-N 417.512 2.205 0 40 HEAB O=C([C@H]1CC(=O)N(c2cccc(Br)c2)C1)N1CC(Oc2cccnc2)C1 238828779 FKBVCVQIKHEZQO-ZDUSSCGKSA-N 416.275 2.487 0 40 HEAB COc1cc(-c2nc3sc(=Cc4cccs4)c(=O)n3n2)cc(OC)c1OC 254799475 XWTKWFZALSOTKV-UHFFFAOYSA-N 401.469 2.453 0 40 HEAB Cc1nc([C@@H]2CCN(C(=O)[C@@H]3CCCO3)C2)nc(C)c1CC(=O)NC1CCCC1 257241401 HXYGHCTZDHSXJP-APWZRJJASA-N 400.523 2.190 0 40 HEAB C[C@H](NC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O)c1ccc2c(c1)OCCO2 260838521 SMALMCOTNNYYQK-LIRRHRJNSA-N 404.488 2.268 0 40 HEAB COc1ccc(NC(=O)c2nnc3n2C[C@@H]2CN(C(=O)c4ccoc4)C[C@H]2C3)cc1 306124543 BTJPDOQWCPYYLQ-CABCVRRESA-N 407.430 2.077 0 40 HEAB CCCS(=O)(=O)N1C[C@@H](c2cn(C(C)C)cn2)[C@@]2(CCN(CC3CC3)C2=O)C1 306132591 LNAQIHUOQGTVAV-FXAWDEMLSA-N 408.568 2.232 0 40 HEAB CCN1CCC[C@]2(CN(Cc3cccc(N4CCOCC4)n3)CC(F)(F)C2)C1=O 306144218 YZNGURQGLYUIBE-FQEVSTJZSA-N 408.493 2.388 0 40 HEAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCOC)C2=O)cc1OCC 409212946 SLOIGPUOHONBPZ-WJDWOHSUSA-N 408.476 2.283 0 40 HEAB CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)c2ccc3nnc(O)n3c2)CC1 513955867 NMQOUZURVCNEOE-CQSZACIVSA-N 412.469 2.207 0 40 HEAB CC(C)c1ccc(CCNC(=O)Cn2cnc3c(nnn3-c3ccccc3)c2=O)cc1 624790702 RRQIRZVHUUKUIF-UHFFFAOYSA-N 416.485 2.460 0 40 HEAB C=CC(=O)Nc1ccc(C(=O)N2C[C@H]3CCCS(=O)(=O)[C@]3(C(F)(F)F)C2)cc1 1648824763 QUSFATCJBCGCDF-CXAGYDPISA-N 416.421 2.393 0 40 HEAB CCCCCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 3209458 QOKRXJANAYLSNH-UHFFFAOYSA-N 401.492 2.344 0 40 HEAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)N1CCc2ccccc21 3544581 ZDXBRKNCHJZUSY-CQSZACIVSA-N 402.472 2.072 0 40 HEAB BrC1=C[C@H]2[C@@H]([C@@H]3C=C[C@@]2(Br)C32OCCO2)C12OCCO2 4113979 OACWTABPPHVWEL-XPXLGCRWSA-N 406.070 2.331 0 40 HEAB Cc1nc(SCC(=O)Nc2c(C)[nH]c(=O)[nH]c2=O)c2c3c(sc2n1)CCCC3 4885925 NBGFSFLZZLZHAH-UHFFFAOYSA-N 417.516 2.294 0 40 HEAB COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)OCC(=O)Nc1cc(C)on1 6464578 SYIISVIARHNFET-AWEZNQCLSA-N 421.475 2.025 0 40 HEAB CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CN1C(=O)NC2(CCCC2)C1=O 7287718 FYJOVOSMJMXEGW-UHFFFAOYSA-N 420.897 2.300 0 40 HEAB CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2c(C)cccc2C)c1=O 8223570 MDIJPQNNEXTTPM-UHFFFAOYSA-N 413.522 2.248 0 40 HEAB C[C@@H](C(=O)NC1CCCC1)N1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O 8323994 LORZMKCOHAYKDL-YEJXKQKISA-N 401.463 2.062 0 40 HEAB CCOC(=O)CCCNC(=O)COC(=O)c1cccc(OCc2c(C)noc2C)c1 8712126 FLWQWHZNFWPYMN-UHFFFAOYSA-N 418.446 2.487 0 40 HEAB CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccccc3F)n2)cc1 9844764 BSBCHXTVNNOERI-UHFFFAOYSA-N 417.462 2.427 0 40 HEAB Cc1ccc2c(c1)C(=O)NCC1(CCN(S(=O)(=O)c3cccc(F)c3)CC1)O2 12233648 LGTPKWITXTYOCT-UHFFFAOYSA-N 404.463 2.480 0 40 HEAB CNC(=O)NC(=O)[C@@H](C)Sc1nnc(N2C[C@@H](C)C[C@@H](C)C2)n1Cc1ccco1 12755660 KCPQKVUXTDJIHK-HZSPNIEDSA-N 420.539 2.338 0 40 HEAB COc1ccc([C@@H](NC(=O)CN2CCN(C(=O)C3CC3)CC2)c2ccccc2)cc1 12985710 WSLJTSUFFIWZLV-QHCPKHFHSA-N 407.514 2.455 0 40 HEAB O=C(NCCNC(=O)c1ccco1)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1 13012744 MKQSIUYYRQRYLR-UHFFFAOYSA-N 417.421 2.236 0 40 HEAB CCS(=O)(=O)N1CCc2cc(C(=O)Cn3ncc(Cl)c(Cl)c3=O)ccc21 13015512 MPKUIPOCPSDFBJ-UHFFFAOYSA-N 416.286 2.145 0 40 HEAB COc1ccc2[nH]c(C(=O)NCC(=O)Nc3ccc4c(c3)OCCO4)cc2c1OC 13731908 AREADAQFFAXBKF-UHFFFAOYSA-N 411.414 2.325 0 40 HEAB CN1CCN(C(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)CC1 14396812 MKZRJZIOPQWQAD-UHFFFAOYSA-N 408.351 2.314 0 40 HEAB CCCCn1cc(NC(=O)C2=CC(c3ccc(F)cc3)=NS(=O)(=O)N2C)cn1 15673449 FIAPGGQCNOSXCF-UHFFFAOYSA-N 405.455 2.324 0 40 HEAB C[C@@H]1Cc2cc(C(=O)N(C)Cc3ccc4c(c3)OCO4)ccc2N1S(C)(=O)=O 18156505 XFCPDOKCWGUVKG-CYBMUJFWSA-N 402.472 2.398 0 40 HEAB CCn1ncc(-c2cc(C(=O)N[C@H]3CC(=O)N(c4ccc(OC)cc4)C3)on2)c1C 19719082 ZTBQVYZAYLIWBU-AWEZNQCLSA-N 409.446 2.410 0 40 HEAB COCC(=O)N1CCC(Cc2nc(C)ncc2C(=O)Nc2ccc(OC)cc2)CC1 19757114 INYQEOJGOXDOND-UHFFFAOYSA-N 412.490 2.473 0 40 HEAB COc1cc2nc(CN(C)Cc3nc(O)c4ccccc4n3)[nH]c(=O)c2cc1OC 21916815 JRIRTZJAJBAKTN-UHFFFAOYSA-N 407.430 2.221 0 40 HEAB COc1ccc([C@@H](CNC(=O)c2ccc(OC)c(OC)c2)N2CCN(C)CC2)cc1 22794312 XMJDRFWTOVLDCJ-HXUWFJFHSA-N 413.518 2.431 0 40 HEAB COc1cc(CC(=O)OCCCN2C(=O)c3ccccc3C2=O)cc(OC)c1OC 24695975 PLQMQCAGRPUYIA-UHFFFAOYSA-N 413.426 2.484 0 40 HEAB O=c1oc2ccccc2n1CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 25664919 ZDTDNEXRPGFMNI-UHFFFAOYSA-N 413.499 2.047 0 40 HEAB COc1ccc([C@@H](CNC(=O)Cn2nc(O)c3ccccc3c2=O)N2CCCC2)cc1 25778246 IKTRVBAQJFVCAU-HXUWFJFHSA-N 422.485 2.064 0 40 HEAB CNS(=O)(=O)Cc1ccc(CNC(=O)[C@H]2COc3ccc(Cl)cc3C2)cc1 25840998 AGKJFSCJCOWVLV-MRXNPFEDSA-N 408.907 2.257 0 40 HEAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2cnn(-c3ccccc3)n2)CC1 35413671 OWHBLEAQSKTXKH-UHFFFAOYSA-N 418.501 2.226 0 40 HEAB C[C@@H](C(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 36408111 WRJWEVXPSBSVFQ-HNNXBMFYSA-N 413.971 2.484 0 40 HEAB C[C@@]1(c2cccc(NC(=O)CCc3cnn(-c4ccccc4)c3)c2)NC(=O)NC1=O 40111205 CZDSZSQXXUHMRE-QFIPXVFZSA-N 403.442 2.498 0 40 HEAB COc1cc(F)c(S(=O)(=O)NCc2cccc(N3CCOC3=O)c2)cc1OC 40149718 BDAXLDNTPGIYOH-UHFFFAOYSA-N 410.423 2.278 0 40 HEAB CC[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)NCc1ccccc1)CC(=O)N2 40390526 DYLXPZXGCQQQHJ-CVEARBPZSA-N 409.490 2.281 0 40 HEAB CC1(C)NC(=O)N(Cc2ccc(CNC(=O)c3cc(-c4cccnc4)on3)cc2)C1=O 48272487 NWIINCBXDSEAOJ-UHFFFAOYSA-N 419.441 2.497 0 40 HEAB COc1ccc(C2(CNC(=O)Cn3cnc4ccccc4c3=O)CCOCC2)cc1 49513601 QEVHFHLTFZFCOF-UHFFFAOYSA-N 407.470 2.270 0 40 HEAB biogenic O=C(Nc1cccc(F)c1)[C@H]1CC(O)=Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 61720410 PTOFUNANBMCXAV-HNNXBMFYSA-N 408.389 2.438 0 40 HEAB Cc1nc2sc(C(=O)N3CCC(O)(c4cccnc4F)CC3)c(C)c2c(=O)[nH]1 72340075 AITUOOMLIIRINS-UHFFFAOYSA-N 402.451 2.259 0 40 HEAB O=C1N[C@@H](CC(=O)N2CCC[C@@H](c3n[nH]cc3C(=O)N3CCCC3)C2)c2ccccc21 72344747 OIZSZVVWJJMEGI-BEFAXECRSA-N 421.501 2.227 0 40 HEAB Cn1cnc(S(=O)(=O)N2CC[C@H](c3cc(CCOc4ccc(F)cc4)[nH]n3)C2)c1 72371761 WFDRUHXDIQKVQY-AWEZNQCLSA-N 419.482 2.082 0 40 HEAB Cc1ccc2c(c1)CN(S(C)(=O)=O)CC1(CCN(Cc3cnc(C)nc3)CC1)O2 72394421 MEDGAMNXAWMTOM-UHFFFAOYSA-N 416.547 2.282 0 40 HEAB O=C(NCCN1CCCC1)c1nc(-c2cn(-c3nccs3)cn2)n2ccccc12 96155077 JCPNSXUUJHOJGQ-UHFFFAOYSA-N 407.503 2.469 0 40 HEAB COc1cccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccccc5)no4)[C@@H]3C2=O)c1 101277510 KNFLEZATTADFON-IRXDYDNUSA-N 404.386 2.239 0 40 HEAB COC(=O)c1ccc(N2CCN(C)CC2)c(S(=O)(=O)Nc2ccc(C)cc2)c1 223412435 PXYNNAJAKVYLIZ-UHFFFAOYSA-N 403.504 2.334 0 40 HEAB COc1ccc(C[C@@](C)(O)CNC(=O)CCc2ccc(S(C)(=O)=O)cc2)cc1 225618651 LJVFCQPIIPVKIX-OAQYLSRUSA-N 405.516 2.141 0 40 HEAB NCCCOc1cccc(C(=O)N2C[C@@H](O)[C@@H](Cc3ccnc4cccnc34)C2)c1 257241877 IAAKPHFHRODEKE-GHTZIAJQSA-N 406.486 2.033 0 40 HEAB CN(C)S(=O)(=O)N1CC[C@H](c2ccnc(Nc3cc(C(F)(F)F)ccn3)n2)C1 257303945 SJJJWSZSJZUPPR-NSHDSACASA-N 416.429 2.230 0 40 HEAB COC(C)(C)C(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCOCC2)CC1 257315388 VBCSACKXLYFPRV-SXWKCWPCSA-N 404.551 2.101 0 40 HEAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)cc1C 408657875 PPUNKHBQSCMDBZ-KRWDZBQOSA-N 423.469 2.287 0 40 HEAB COc1c(Br)cc(Br)cc1[C@H]1CC(=O)N=C2N=CNN21 409376491 YMHCXKHQQHMUQY-SECBINFHSA-N 402.046 2.396 0 40 HEAB Cc1cc(S(=O)(=O)NCc2nc(N(C)C)nc(N(C)C)n2)c(Cl)cc1Cl 575605407 AFDXBPAWUXOPJS-UHFFFAOYSA-N 419.338 2.097 0 40 HEAB NS(=O)(=O)c1ccc(CC(=O)N[C@H](c2cccs2)C2(CO)CCC2)s1 1570788143 GTYXNZGCDBZGAB-OAHLLOKOSA-N 400.547 2.020 0 40 HEAB O=C(NCc1ccc(F)cc1F)[C@@H]1C[C@@]2(CO1)CN(Cc1ccncc1)CCO2 2056226296 OUHLMRCDHBXVFV-FPOVZHCZSA-N 403.429 2.036 0 40 HEAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCSCC2)c1)c1ccccc1 854151 QHOMUENVAZWCSS-UHFFFAOYSA-N 405.497 2.464 0 40 HEAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N2CCN(C)CC2)c1 3225630 IWRVARWLPVRXFH-UHFFFAOYSA-N 417.531 2.216 0 40 HEAB Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ncc(Br)s2)cc1 3331952 RRTBYCUDRAZJEK-UHFFFAOYSA-N 412.265 2.126 0 40 HEAB Cc1ccc(-n2nnc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2C)cc1Cl 4938516 XEFGEYAOLBZRGF-UHFFFAOYSA-N 405.867 2.437 0 40 HEAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1 8940419 KXQWOQJKPRMXSV-OAQYLSRUSA-N 420.513 2.283 0 40 HEAB COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3nccs3)n2C)c1 9305351 JTLJGFQKZNWJFC-UHFFFAOYSA-N 418.504 2.192 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 10030622 GSPCLGLMJHGCSZ-HNNXBMFYSA-N 404.444 2.125 0 40 HEAB COc1ccc2c(c1)N[C@@]1(COC3(CCN(S(C)(=O)=O)CC3)C1)c1cccn1-2 12086248 OXHQWYJFKJIEKZ-FQEVSTJZSA-N 403.504 2.321 0 40 HEAB O=C1NC2(CCN(C(=O)[C@H]3CC(=O)N(C4CCCCC4)C3)CC2)Nc2ccccc21 12117919 MVPQQQMKBROTFT-INIZCTEOSA-N 410.518 2.342 0 40 HEAB COc1ccccc1CN(CCN(C)C)C(=O)Cc1nn(C)c(=O)c2ccccc12 12238248 PPWCQVXYIYFFMP-UHFFFAOYSA-N 408.502 2.075 0 40 HEAB CCn1c(=O)n(CC(=O)c2ccc(C)cc2)c2c(C(N)=O)nc(-c3ccc(C)o3)nc21 12276802 QFZVUJYYWIDTGY-UHFFFAOYSA-N 419.441 2.472 0 40 HEAB CCCS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1ccc(I)cc1 12982692 JMVPTHGZTHAYLB-CYBMUJFWSA-N 422.288 2.434 0 40 HEAB COc1ccc(OC)c(-c2csc(NC(=O)c3nc(C)n(-c4nnc[nH]4)n3)n2)c1 14199078 KYPHRLKCBWGYPZ-UHFFFAOYSA-N 412.435 2.087 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc3ccccn23)cc1NC(C)=O 15360188 IAELOTGEOMDUMP-MRXNPFEDSA-N 415.475 2.222 0 40 HEAB Cc1ccc(S(=O)(=O)CCC(=O)N2CCC[C@@H](c3n[nH]c4nccnc34)C2)cc1 19211100 SLOCTOWDGGXQLL-OAHLLOKOSA-N 413.503 2.231 0 40 HEAB CCCC(=O)N1CCC[C@@H](c2cc(=O)[nH]c(C3CCN(C(=O)C4CC4)CC3)n2)C1 19501286 KCLTZEFDPAHQRS-QGZVFWFLSA-N 400.523 2.392 0 40 HEAB COCC(=O)N1CCO[C@@](Cc2ccccc2-c2ccc(F)cc2)(C(=O)N(C)C)C1 19580653 PYNMSPAZLDZNBR-HSZRJFAPSA-N 414.477 2.367 0 40 HEAB CNc1nc([C@@H]2CCCN2)nc2c1CCN(C(=O)c1cccc(OCCN(C)C)c1)C2 19707161 SCNNFKWQCFONDW-IBGZPJMESA-N 424.549 2.082 0 40 HEAB COc1cccc(-c2nc3c(s2)CN(C(=O)CC[C@@]2(C)NC(=O)NC2=O)CC3)c1 19719910 IJUJTFINOXIMTA-HXUWFJFHSA-N 414.487 2.082 0 40 HEAB COc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(F)c1 22979728 AWBWMCUTSBZRPF-UHFFFAOYSA-N 408.451 2.416 0 40 HEAB COc1ccc(S(=O)(=O)NCCN2CCO[C@@H](c3ccccc3)C2)cc1OC 23127775 RARBNKBHVGINIF-HXUWFJFHSA-N 406.504 2.056 0 40 HEAB COc1ccccc1N1CCN(C[C@H](O)COc2c(OC)cccc2OC)CC1 23224661 HSGBIBZCLVTEGR-KRWDZBQOSA-N 402.491 2.274 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(C)C[C@H]2c2ccccc2)cc1C 24443775 UEZQMWBHJFZQGY-NRFANRHFSA-N 415.559 2.487 0 40 HEAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)CN2C(=O)CCOc3ccccc32)cc1 30537880 RGFRXDDXJYGKEA-HXUWFJFHSA-N 423.513 2.300 0 40 HEAB O=C(Cn1c(-c2cnccn2)nc2ccccc21)N1CCN(C(=O)c2ccco2)CC1 36708664 FJRMDDMANZIYGD-UHFFFAOYSA-N 416.441 2.071 0 40 HEAB CC(C)c1noc(COC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)n1 40049432 NCCYBDYCHILWJN-ZIAGYGMSSA-N 423.491 2.348 0 40 HEAB COC(=O)C[C@@H](NC(=O)Cn1cc(C(F)(F)F)ccc1=O)c1ccc(F)cc1 40158746 VLLJLGYAODDXHT-CQSZACIVSA-N 400.328 2.427 0 40 HEAB CC(=O)c1cccc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1 44884794 GMPVWGFVXXPPRG-UHFFFAOYSA-N 402.472 2.304 0 40 HEAB O=c1[nH]c(CN(C[C@@H]2CCCO2)S(=O)(=O)Cc2ccccc2)nc2ccccc12 48333019 AHPNZXBTCULMJK-KRWDZBQOSA-N 413.499 2.434 0 40 HEAB COc1ccccc1N1C[C@H](C(=O)Nc2ccc(N3CCN(C)CC3)cc2)CC1=O 58438423 OCRRIJBMDVLULK-QGZVFWFLSA-N 408.502 2.439 0 40 HEAB O=C(CCCn1nnc2ccccc2c1=O)N1CCN(C/C=C/c2ccccc2)CC1 61718407 PUZOQLGAKXIPJQ-UXBLZVDNSA-N 417.513 2.429 0 40 HEAB COc1cc(NC(=O)/C=C/c2ccc(OCC(N)=O)cc2)ccc1N1CCCC1=O 69897684 YBPYEBVLGQNMQR-IZZDOVSWSA-N 409.442 2.338 0 40 HEAB CCN(CC)[C@@H](C(=O)N[C@@H](C)C(=O)N1CCOCC1)c1cccc(C(F)(F)F)c1 72284307 UVCAPFWPOGKVKN-WMLDXEAASA-N 415.456 2.452 0 40 HEAB COCCn1nc([C@H]2CCCN(C(=O)Nc3ccccc3OC)C2)n(C2CC2)c1=O 77151155 BQZPVSSFGOIDRK-HNNXBMFYSA-N 415.494 2.446 0 40 HEAB CC[C@H](C(=O)NCCC(=O)N1CCN(C(C)=O)CC1)c1cccc(C(F)(F)F)c1 79053552 LNNLUWBJPHUGJO-KRWDZBQOSA-N 413.440 2.396 0 40 HEAB C[C@H]1COC[C@@H](C)N1C(=O)c1c[nH]c2ccc(I)cc2c1=O 89941341 CWOHPHBAXWMFDZ-AOOOYVTPSA-N 412.227 2.382 0 40 HEAB CN(C)CCN(C(=O)Nc1ncc(-c2ccccc2)s1)[C@H]1CCS(=O)(=O)C1 95462286 PCSGQHJJFKCDNN-HNNXBMFYSA-N 408.549 2.393 0 40 HEAB COc1ccccc1S(=O)(=O)N[C@@H]1CCc2nnc(-c3ccc(F)cc3)n2C1 96002602 JIYSNUGFXPPSNI-OAHLLOKOSA-N 402.451 2.386 0 40 HEAB Cc1nn(C)c(C)c1CCC(=O)N1[C@@H]2CC[C@@H]1c1cnc(N3CCC[C@H](O)C3)nc1C2 100121256 OYWCSWXGZLBVLV-LLGFUMIMSA-N 424.549 2.009 0 40 HEAB NC[C@H]1CC[C@H](C(=O)N2CCC[C@@H](C3=Nc4ccccc4S(=O)(=O)N3)C2)CC1 100221977 BAAFRJROPJVASZ-OWCLPIDISA-N 404.536 2.012 0 40 HEAB COc1ccc(S(=O)(=O)NCCCOC2CCCCC2)cc1N1C(=O)CCC1=O 225730876 HACOOWIKLGVJDY-UHFFFAOYSA-N 424.519 2.366 0 40 HEAB O=C(Cc1ccccc1)N1CC[C@](O)(CNCc2cccc(C(F)(F)F)c2)[C@@H](O)C1 585285567 QRSZQOMNOQNJMA-FPOVZHCZSA-N 422.447 2.362 0 40 HEAB Cn1ncc(S(=O)(=O)NCCc2nc3ccccc3s2)c1Br 1660478600 BZNRFJNVZFONPC-UHFFFAOYSA-N 401.311 2.313 0 40 HEAB CCc1nc(N2C[C@@H]3CN(C(=O)CCc4c(C)noc4C)C[C@H]3C2)nc(O)c1F 1888876319 WHOMKQWCIPZQSD-KBPBESRZSA-N 403.458 2.016 0 40 HEAB COc1ccc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1 849932 LUZHDXJUMXHWIO-UHFFFAOYSA-N 414.458 2.319 0 40 HEAB biogenic CCCn1c(SCC(=O)Nc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C 880807 DDAKTELWFZGPKN-UHFFFAOYSA-N 421.910 2.228 0 40 HEAB CCOC(=O)c1ccc(N2C(=O)C=C(N3CCN(c4ccc(O)cc4)CC3)C2=O)cc1 1441854 JAHQHZUIUQRHNB-UHFFFAOYSA-N 421.453 2.148 0 40 HEAB O=C1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)cc3c2N1CCC3 4270500 DDWZUJQPKRWRDB-UHFFFAOYSA-N 400.456 2.484 0 40 HEAB COc1ccc(OC[C@H](O)CNS(=O)(=O)c2ccc(Br)cc2)cc1 4613807 XZPDTYUNECNBKB-CYBMUJFWSA-N 416.293 2.176 0 40 HEAB COc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccco2)n1C 4814943 ZXDTYEZLUWKLIA-UHFFFAOYSA-N 401.448 2.078 0 40 HEAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2[C@H]3C(=O)O[C@@H]4C[C@H]2C[C@H]34)cc1 7939650 LSDOFKJGDRVGSS-OYMYKWPDSA-N 415.442 2.323 0 40 HEAB O=C1C[C@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)CN1c1ccc(Cl)cc1 9036715 SKIWHYXZAXNVAV-CYBMUJFWSA-N 422.890 2.443 0 40 HEAB Cc1ccc(NC(=O)COC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1F 10054873 SQZRAZYFDSKJTI-UHFFFAOYSA-N 405.426 2.117 0 40 HEAB CC(C)CCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2 10219856 MTTRMGJHGBNYPI-UHFFFAOYSA-N 424.910 2.055 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)N(C)[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1 12757483 ROISQROXAGBWRL-CYBMUJFWSA-N 411.501 2.258 0 40 HEAB Cc1ccc(O[C@@H](C)C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1 12979779 OWANFMBSKMOZDC-HNNXBMFYSA-N 424.544 2.161 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3COc4ccccc4C3)CC2)c(C)c1 13001689 GIZSBSNEESNOOM-LJQANCHMSA-N 414.527 2.388 0 40 HEAB Cc1ccccc1[C@H](C)NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1 13042237 AWCFTXVSOYHIPJ-INIZCTEOSA-N 407.561 2.240 0 40 HEAB COc1ccc(OC)c2c1cc(C(=O)NCCC(=O)N=c1[nH]c3ccccc3[nH]1)n2C 13730552 WDJBWWCYHOGUGV-UHFFFAOYSA-N 421.457 2.252 0 40 HEAB CCc1nnc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1CC 13992576 QXISEOPUJIQJNM-UHFFFAOYSA-N 400.508 2.389 0 40 HEAB Cc1cccc(NC(=O)CN(C)C(=O)CNC(=O)NCc2ccc(F)cc2)c1C 14392704 ASUVGKNIJSJKBV-UHFFFAOYSA-N 400.454 2.339 0 40 HEAB CN1C(=O)NC2(CCN(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)CC2)C1=O 16915610 BJOIQJGYYUSIGB-UHFFFAOYSA-N 415.471 2.184 0 40 HEAB O=C(C[C@@H]1CSc2nc3c(c(=O)n21)CCC3)N1CCN(c2ccccc2F)CC1 17177850 KLEPQLVTYKDEDM-CQSZACIVSA-N 414.506 2.257 0 40 HEAB O=C([C@H]1Cc2cc(Cl)ccc2O1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 17846935 PIJHWHGLIIJMMN-LJQANCHMSA-N 420.918 2.318 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cccnc1N1CCCC1 18119559 LSLQKIBZPVASQL-UHFFFAOYSA-N 404.492 2.193 0 40 HEAB O=C([C@H]1CCCO1)N1CC[C@@H](c2nc(O)c3c(n2)CN(C2CCCCC2)CC3)C1 19014897 ZEAJTFDOYZDYTO-DNVCBOLYSA-N 400.523 2.368 0 40 HEAB Cc1ccc(CN(CCCn2ccnc2)Cc2ccnc(N3CCN(C)CC3)n2)o1 19216483 HQQZBUCJJBNJLF-UHFFFAOYSA-N 409.538 2.419 0 40 HEAB Cc1ccc(C(=O)NCCNC2=NS(=O)(=O)c3ccccc32)cc1N1CCCC1 19716206 IBMBJVZTMSMBDT-UHFFFAOYSA-N 412.515 2.064 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccccc2OC)cc1OC 20013061 LKNSNXNPQKSPTM-AWEZNQCLSA-N 422.503 2.210 0 40 HEAB O=C(Cc1ccc2c(c1)OCCO2)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 20033395 OILWSVDBJYKFFP-UHFFFAOYSA-N 416.499 2.101 0 40 HEAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccncc1)N(CCN1CCOCC1)C3=O 20308232 NWUFOUMRTLMLGZ-HXUWFJFHSA-N 405.454 2.374 0 40 HEAB Cc1ccc([C@H](CNC(=O)C(=O)NCCC2=CCCCC2)N2CCN(C)CC2)cc1 22796571 SZIUWQBXUNNKOM-QFIPXVFZSA-N 412.578 2.406 0 40 HEAB C[C@H](C(=O)Nc1ccc2c(c1)CCC2)N1CCCN(CC(=O)NC(C)(C)C)CC1 22800138 DENXBJNDHHDCDI-QGZVFWFLSA-N 400.567 2.425 0 40 HEAB COc1cccc(NC(=O)CN(C)C(=O)[C@H](CCSC)NC(=O)c2ccco2)c1 24591138 HGWNEQUCCGMXIF-INIZCTEOSA-N 419.503 2.237 0 40 HEAB O=C(CCNC(=O)c1ccco1)NC[C@@H](c1ccccc1Cl)N1CCOCC1 32374422 SIRMPJXDCAEDOY-KRWDZBQOSA-N 405.882 2.243 0 40 HEAB O=C(CCn1ccc(=O)[nH]c1=O)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 49505960 OZLKGXQHZTVNHR-UHFFFAOYSA-N 418.453 2.158 0 40 HEAB O=C(COc1ccc2c(c1)CCC2)Nc1cc(N2CCCS2(=O)=O)ccc1O 56972398 AWQXPXOABBEZHJ-UHFFFAOYSA-N 402.472 2.438 0 40 HEAB CN(CC(=O)NN1C(=O)NC2(CCCCC2)C1=O)Cc1nc2ccccc2s1 57318541 CQBGBMQVHAZRMO-UHFFFAOYSA-N 401.492 2.014 0 40 HEAB CCS(=O)(=O)N[C@H]1CCCN(C(=O)c2cc3ccc(Br)cc3[nH]2)C1 58014172 OFNQRCSDMDHPKN-ZDUSSCGKSA-N 414.325 2.474 0 40 HEAB CCCn1c(=O)n(CCC(=O)Nc2ncn(Cc3ccccn3)n2)c2ccccc21 58231062 JUSVDYZNVQCURM-UHFFFAOYSA-N 405.462 2.277 0 40 HEAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)CC(=O)N(C)C)cc1)c1ccc(F)c(F)c1 72296567 BOEBVHPCUGJTOO-GFCCVEGCSA-N 410.442 2.318 0 40 HEAB CC(=O)Nc1ccc(CN2CCCC[C@@H]2c2ccc3c(=O)n(C)c(=O)n(C)c3n2)cc1 72374609 ZILHFARMQMLGQG-HXUWFJFHSA-N 421.501 2.318 0 40 HEAB CCN(CC)C(=O)[C@H]1Cn2ccnc2C2(CCN(C(=O)c3ccoc3C)CC2)O1 96036884 ZRBRPBAWZYHMHG-QGZVFWFLSA-N 400.479 2.183 0 40 HEAB O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2)c1c[nH]c(=O)c2ccccc12 96114358 DBBSWCBUDFINIV-SFHVURJKSA-N 402.410 2.337 0 40 HEAB biogenic COc1ccc2[nH]cc(-c3csc(NC(=O)CNC(=O)c4cnccn4)n3)c2c1 96231122 AUBKPOPWAXSPDN-UHFFFAOYSA-N 408.443 2.459 0 40 HEAB COc1cc2c(cc1OC)[C@]13CC[C@@H]4C[C@@H]1[C@H]1[C@H]5C(=CCO[C@@H]6CC(=O)N2[C@@H]3[C@H]65)CN14 100818737 YRHBITLOQHGPNA-XLOYOLMSSA-N 420.509 2.498 0 40 HEAB CC1=NN(C(=O)CC23C[C@@H]4C[C@@H](C2)CC(n2ncnn2)(C4)C3)[C@@](O)(C(F)(F)F)C1 102571336 FBBZKNYMJIIHCX-ASDMPIPTSA-N 412.416 2.218 0 40 HEAB C[C@@H]1[C@@H](NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CCC[C@H]1C 103513135 ZPXJFUFPAAUCIS-GJYPPUQNSA-N 411.543 2.073 0 40 HEAB Cc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)ccc1N(C)S(C)(=O)=O 222472626 OCVJMBITHIYWKG-UHFFFAOYSA-N 401.532 2.349 0 40 HEAB COC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)c(F)c1 225103033 VEDSKDLNYPRUMB-UHFFFAOYSA-N 413.423 2.220 0 40 HEAB O=C(NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCOCC2)CC1)c1cscn1 257292656 QMMBEZCFRRUPSC-JAXLGGSGSA-N 415.559 2.447 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1F 408696258 YTWRRTXKNHVXJY-UHFFFAOYSA-N 414.480 2.420 0 40 HEAB C[C@H]1CN(c2ccc(NC(=O)c3ccc(CS(C)(=O)=O)cc3)cn2)C[C@@H](C)O1 506308829 YQAGXHRLLWKCFW-GASCZTMLSA-N 403.504 2.492 0 40 HEAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCCN(C2CCSCC2)CC1 575617705 QLGXAEHHBGVTOR-UHFFFAOYSA-N 412.577 2.440 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C2CN(c3ccc4nnc(C5CCC5)n4n3)C2)cc1 1565523228 JPZIKCJYUCHHMU-UHFFFAOYSA-N 412.519 2.210 0 40 HEAB Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)NCCCN(C)C 2368588 ZDYUCRCMQOFSMI-UHFFFAOYSA-N 414.531 2.139 0 40 HEAB O=C1OCC[C@@H]1Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 3348175 BPKIHOOWUMCZJV-AWEZNQCLSA-N 409.489 2.319 0 40 HEAB C[C@H]1c2cccn2CCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 3348347 LRFAZVXRDOJKDM-HNNXBMFYSA-N 409.533 2.038 0 40 HEAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc2c(c1)OCCO2 3352713 XUHGUDHVVRFGLF-KRWDZBQOSA-N 402.472 2.173 0 40 HEAB CCCCn1c(N)c(N(CC)C(=O)Cc2coc3cc(OC)ccc23)c(=O)[nH]c1=O 3528723 RFJZMUVBKGJLQO-UHFFFAOYSA-N 414.462 2.269 0 40 HEAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1 4285351 FVLXZIPSFWSDBO-UHFFFAOYSA-N 404.440 2.356 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1C 4778300 FGNPKOBLZRYEOM-ZDUSSCGKSA-N 405.476 2.268 0 40 HEAB CC1(C)O[C@H]2[C@@H](N3C(=O)c4ccccc4C3=O)[C@H](COC(=O)c3ccccc3)O[C@@H]2O1 4962217 OGNCPUNBBVIIJH-VDNWNZSNSA-N 423.421 2.385 0 40 HEAB O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(c2ccc3ccccc3n2)CC1 5669542 JKQVJAJTAXWXRF-UHFFFAOYSA-N 400.438 2.180 0 40 HEAB O=C(C1CC1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)CC1 5763024 TVVYUCYWSRFOFW-UHFFFAOYSA-N 412.881 2.332 0 40 HEAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)c(C)c1 8038196 RVTSOHLQWORJOB-KRWDZBQOSA-N 423.469 2.287 0 40 HEAB O=C(N[C@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@H]12)c1cnccn1 8296739 OVYYKOAZGVVPEJ-YJBOKZPZSA-N 419.466 2.170 0 40 HEAB biogenic,in-vitro O=C(c1cccnc1Cl)N(CCS(=O)(=O)N1CCCC1)Cc1ccccn1 9423190 KDQJPAHHPNSNRH-UHFFFAOYSA-N 408.911 2.198 0 40 HEAB CS(=O)(=O)N1CCc2cc(C(=O)Nc3cccc(-c4nnnn4C4CC4)c3)ccc21 9710458 IWWKRMJXQPONJM-UHFFFAOYSA-N 424.486 2.249 0 40 HEAB COc1ccc(-c2nnc(O)c3c2[C@H](c2ccc(O)cc2)n2nnnc2N3)cc1OC 10297355 PJUWQFJVSFMMHD-SFHVURJKSA-N 419.401 2.253 0 40 HEAB O=C(NCc1ccc(N2CCOCC2)nc1)c1ccccc1I 12171628 MLEYPUOFNXHVBY-UHFFFAOYSA-N 423.254 2.453 0 40 HEAB CCOc1ncc(C2(O)[C@H]3CCC[C@@H]2CN(C(=O)c2cccnc2)C3)c(OCC)n1 12183287 IBZLZUGLHYQLKR-AQKKSAQBSA-N 412.490 2.429 0 40 HEAB C[C@@H]1CCCCN1C(=O)Cn1nc2c(cc1=O)CCc1nc(N3CCCCC3)ncc1-2 12236859 QGXUBEMPXCUBFA-MRXNPFEDSA-N 422.533 2.190 0 40 HEAB O=C(CCN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(N2CCOCC2)cc1 12557547 UZKKUACCRMPLAW-UHFFFAOYSA-N 400.479 2.107 0 40 HEAB CCCCn1c(N)c(N(CCC)C(=O)Cc2cnn(-c3ccccc3)c2)c(=O)[nH]c1=O 13002109 NUUPLVNWDJFMME-UHFFFAOYSA-N 424.505 2.090 0 40 HEAB CCC(CC)NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 13039005 NUGQKGPKWGIKGF-UHFFFAOYSA-N 421.485 2.317 0 40 HEAB Cn1c(CNC(=O)[C@H]2CCCO2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21 13690126 XBJBQJCPTSNOFC-GOSISDBHSA-N 414.487 2.169 0 40 HEAB C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(NC(=S)NCc2ccco2)C1=O 16308641 FMAVKWUGHQZONZ-KRWDZBQOSA-N 410.402 2.227 0 40 HEAB COCCNS(=O)(=O)c1ccc(C)c(C(=O)NCCc2c[nH]c3ccccc23)c1 17296296 MVUBTLGYHIYBCV-UHFFFAOYSA-N 415.515 2.374 0 40 HEAB CCCc1cc(=O)[nH]c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)n1 18188213 HZFAOGWYDXRRGE-UHFFFAOYSA-N 403.504 2.417 0 40 HEAB CCS(=O)(=O)N1CCNC(=O)[C@@H](Cc2ccccc2-c2ccccc2OC)C1 19520390 RRNBWZSEXOIKEF-KRWDZBQOSA-N 402.516 2.302 0 40 HEAB Cc1ccc(NC(=O)c2cccc(-n3nnnc3C)c2)cc1S(=O)(=O)NC(C)C 19662380 FAJYSVNOFJQMNW-UHFFFAOYSA-N 414.491 2.218 0 40 HEAB Cc1ccc(S(=O)(=O)N(C[C@H](O)CN2CCOCC2)c2cccc(C)c2)cc1 19882256 BAGBLKBTPKMFJH-HXUWFJFHSA-N 404.532 2.192 0 40 HEAB Cc1cccn2c(NC(=O)Cn3cnc4c(cnn4C)c3=O)c(-c3ccccc3)nc12 21444168 NSKQPUHKISZPTF-UHFFFAOYSA-N 413.441 2.392 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 22021277 SZAGDZILRUXUAV-UHFFFAOYSA-N 407.473 2.133 0 40 HEAB COc1ccc([C@H](CNC(=O)C[C@H]2OC(=O)c3ccccc32)N2CCOCC2)cc1 23804945 KLHREPANEIQWPG-LEWJYISDSA-N 410.470 2.487 0 40 HEAB CS(=O)(=O)N1CCC(NC(=O)c2cc(-c3ccco3)nn2-c2ccccc2)CC1 23881434 BJHOEGAYACOUJF-UHFFFAOYSA-N 414.487 2.286 0 40 HEAB CN(CC(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C 27914896 ANNZPAIZDUHFQN-UHFFFAOYSA-N 407.879 2.034 0 40 HEAB CSc1nc2nc(C)c(CCC(=O)NCCN3C[C@@H](C)C[C@@H](C)C3)c(C)n2n1 36397042 VNCKXTJNNVWGHV-OKILXGFUSA-N 404.584 2.490 0 40 HEAB O=C(CCn1cnc2ccccc2c1=O)N1CCC[C@@H]1c1nnc2n1CCCCC2 40080308 LGPVMVLKFGQAHI-GOSISDBHSA-N 406.490 2.468 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(CN3CCCCC3)cc2)s1 40105285 WOVUGVMEWOOSAG-UHFFFAOYSA-N 407.561 2.354 0 40 HEAB CCc1nn(CC(=O)NCc2nc3ccccc3[nH]2)c(=O)c2cc3ccsc3n12 72335248 KCWIHJNYQGCODN-UHFFFAOYSA-N 406.471 2.466 0 40 HEAB COc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(Cn4cncn4)cc3)n2)cc1 72402544 ZZXHBBTVVVSDNJ-UHFFFAOYSA-N 416.441 2.197 0 40 HEAB O=S(=O)(c1c(Cl)ccnc1Cl)N1CCN(Cc2noc(C3CC3)n2)CC1 89884764 JHEWBOGQHBBNAV-UHFFFAOYSA-N 418.306 2.155 0 40 HEAB CCOCCCNC(=O)c1cc(-c2cnc(N3CCOCC3)nc2)cn1CC1CC1 96037718 QJOZKEQJLIEOOQ-UHFFFAOYSA-N 413.522 2.348 0 40 HEAB COC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)O)c(OC)c2)C1=O 98086506 TUGCYTRPHADGOM-VZUCSPMQSA-N 415.807 2.021 0 40 HEAB CC[C@@H](C)N1C(=O)[C@@H]2[C@H](CCSC)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 104168111 NVVBORDBMCXQLB-FIBZFJQZSA-N 405.495 2.098 0 40 HEAB C[C@H]1CCCN(Cc2ccc(CNC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)cc2)C1 195529029 JKOAALIAIJEOTA-GVIRJEMTSA-N 421.541 2.342 0 40 HEAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2cc(-n3cncn3)ncn2)CC1 206903718 YMTNAFSYDGGAJE-UHFFFAOYSA-N 403.368 2.039 0 40 HEAB COc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 219399516 WFRZPCNPGLZXRK-AUUYWEPGSA-N 404.488 2.408 0 40 HEAB CCS(=O)(=O)N1CCC[C@@H](C(=O)NCc2nc(-c3ccccc3Cl)no2)C1 222617347 NGYSXSVQERPHQW-GFCCVEGCSA-N 412.899 2.068 0 40 HEAB COc1ccc(CN(C)C(=O)CN(Cc2ccc(C)cc2)S(C)(=O)=O)cc1OC 224316569 AIUWQFHPXZVJRQ-UHFFFAOYSA-N 420.531 2.432 0 40 HEAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCOc2ccccc2)s1 225105335 RGTGAVDHACUMFU-UHFFFAOYSA-N 418.500 2.456 0 40 HEAB Cc1cc(C)n2nc(NC(=O)NCc3ccc(Cn4ccccc4=O)cc3)nc2n1 508093753 FCTFTFTYNOGXJH-UHFFFAOYSA-N 403.446 2.273 0 40 HEAB Cc1cc(-c2nc(-c3cccc([C@]4(C)NC(=O)NC4=O)c3)no2)c2c(C)n[nH]c2n1 545086600 PGPHCYDKYKBDAI-FQEVSTJZSA-N 403.402 2.346 0 40 HEAB Cc1cc(C)n2c(S(=O)(=O)Cc3ccn(-c4ccc(F)cc4F)n3)nnc2n1 568352817 XOHABMBTXQKSPC-UHFFFAOYSA-N 404.402 2.179 0 40 HEAB O=S(=O)(NCCn1ccnc1-c1cnccn1)c1ccc(OC(F)(F)F)cc1 575609627 NSMKWIBMGMSSFR-UHFFFAOYSA-N 413.381 2.217 0 40 HEAB CCc1nnc(Nc2cnc([C@H]3CCCN(C(=O)/C=C/c4ccnn4C)C3)cn2)s1 585292255 KABAWQCXJXTLDB-UZYOAWRESA-N 424.534 2.787 0 40 HEAB COc1ccccc1-c1ccnc(C2CCN(C(=O)[C@@H]3CN4CCCN3CC4)CC2)n1 1118576303 IRYLDXZJFHBDFU-NRFANRHFSA-N 421.545 2.248 0 40 HEAB COc1ccc(F)c(CN2CCO[C@]3(COCC(=O)N(c4ccccc4)C3)C2)c1 2037983716 CZWIJITWYDMHPC-JOCHJYFZSA-N 400.450 2.469 0 40 HEAB COc1ccc(-n2nnnc2SCC(=O)NCc2ccc(OC)c(OC)c2)cc1 3500787 JVQQELOMOSWGNC-UHFFFAOYSA-N 415.475 2.097 0 40 HEAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)COc2ccccc2)c1 4413688 WRNQCDUHCWAVCK-UHFFFAOYSA-N 411.458 2.159 0 40 HEAB COCCn1c(=O)[nH]c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2c1=O 4791365 QTHOYXIQLSCDDZ-UHFFFAOYSA-N 421.497 2.431 0 40 HEAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCCC[C@H]1C)c(=O)n2CC(C)C 5188396 DAVKLJHPHVPIJU-IAGOWNOFSA-N 417.554 2.367 0 40 HEAB Cc1cc(C)cc(OCC(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)c1 6044121 OOYKXAFHNSBIIJ-UHFFFAOYSA-N 417.531 2.403 0 40 HEAB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)cc1 6295368 QFRBSALYSKOLMY-FEEIMYBTSA-N 400.456 2.030 0 40 HEAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Oc3ccc4c(c3)OCO4)c2)C[C@@H](C)O1 6558086 AURHVOHJKIWTFL-ZIAGYGMSSA-N 419.455 2.432 0 40 HEAB Cc1sc(C(=O)Nc2ccc(Cl)cn2)cc1S(=O)(=O)N1CCOCC1 6679815 OZUMBNSZNYTLPF-UHFFFAOYSA-N 401.897 2.378 0 40 HEAB O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NC[C@H]1CCCO1 6977428 ZSZQGRMLVSLMOV-CYBMUJFWSA-N 406.836 2.171 0 40 HEAB Cc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)c1 7309312 RFOLSANFIDKLEZ-UHFFFAOYSA-N 422.572 2.448 0 40 HEAB COc1ccc([C@@H](CNC(=O)Cn2c(=O)cnc3ccccc32)N2CCCC2)cc1 8325903 VNBMTZJRVFAOBY-OAQYLSRUSA-N 406.486 2.358 0 40 HEAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3sccc3C(N)=O)C2=O)cc1 9051737 NTCAIQOFSMYPLW-FQEVSTJZSA-N 414.487 2.376 0 40 HEAB COc1ccc(C)cc1NC(=O)CNC(=O)COC(=O)c1cc2c(s1)CCC2 9070619 VDYYSRWWDBXMCC-UHFFFAOYSA-N 402.472 2.466 0 40 HEAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)Nc1ccc2c(c1)OCO2 9690967 RSLBYFHSVQQKQJ-UHFFFAOYSA-N 424.240 2.207 0 40 HEAB CN(CC(=O)Nc1cccc(F)c1)C(=O)CNC(=O)c1cccc(Br)c1 12814833 WZVHDOPQTDPUHM-UHFFFAOYSA-N 422.254 2.415 0 40 HEAB C[C@H](Sc1nc(O)c2cnn(-c3ccccc3)c2n1)c1nc(N)nc(N(C)C)n1 12886669 HYEDSOIGWGDUOA-JTQLQIEISA-N 409.479 2.208 0 40 HEAB CCOc1cc2c(cc1NC(=O)CN1CCN(C(=O)c3ccco3)CC1)O[C@@H](C)C2 12925127 BQUCCXDYTDOYLF-HNNXBMFYSA-N 413.474 2.398 0 40 HEAB COC(=O)c1c(NC(=O)[C@H]2CCCCN2S(C)(=O)=O)sc2c1CC[C@H](C)C2 13792723 RXQQFBCZJVHHSK-WCQYABFASA-N 414.549 2.412 0 40 HEAB NS(=O)(=O)c1ccc(CCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 15600139 BNUGNYZVBBSGQT-GOSISDBHSA-N 416.499 2.402 0 40 HEAB Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCOCC2)cc1 16837229 FPYVHDFSEVMWKP-UHFFFAOYSA-N 411.531 2.456 0 40 HEAB COCCN1C[C@@H](C(=O)N[C@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)CC1=O 19461493 GAYUXKIIAWZNMQ-LPHOPBHVSA-N 423.517 2.163 0 40 HEAB CS(=O)(=O)N1CCc2ccc(NC(=O)[C@H]3CC(c4ccccc4F)=NO3)cc21 19658462 MSXHJROPOULUKK-GOSISDBHSA-N 403.435 2.280 0 40 HEAB Cc1nccn1CCC1CCN(C(=O)C[C@H]2NC(=O)N(C3CCCCC3)C2=O)CC1 19717689 JFVMPCHJQVMTCO-LJQANCHMSA-N 415.538 2.463 0 40 HEAB Cc1cnc(C(=O)N2CCCC[C@H]2C2CCN(C(=O)c3ccc(=O)n(C)c3)CC2)cn1 19747035 VKAJXUMQIJBOHM-FQEVSTJZSA-N 423.517 2.031 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)NCc1ccc(F)cc1 20016402 HBKSPPWDJHOYNE-NSHDSACASA-N 400.859 2.471 0 40 HEAB COc1ccc(CCNC(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1OC 20236785 ZHJBMDQTUVWRGS-UHFFFAOYSA-N 420.531 2.446 0 40 HEAB CC/C(NCc1ccc2c(c1)OCO2)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O 20566394 NZZSMFDCMCDBGI-KNTRCKAVSA-N 407.426 2.448 0 40 HEAB Cn1c(=O)c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc21 20988827 ZDTZPFJBSWDAIV-UHFFFAOYSA-N 401.488 2.336 0 40 HEAB COC(=O)c1ccc(NC(=O)C(=O)NCC2(c3cccs3)CCOCC2)cc1 21690751 GXSXHFVAXFPKSZ-UHFFFAOYSA-N 402.472 2.338 0 40 HEAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CN1C(=O)C(=O)N(C)C1=O)CC2 23846604 ONSQRYNMDGCJLL-IBGZPJMESA-N 409.442 2.029 0 40 HEAB O=C(NCCc1cccnc1)c1cc(S(=O)(=O)NC2CC2)ccc1Br 23875235 JDKJOZPJPSYCHG-UHFFFAOYSA-N 424.320 2.257 0 40 HEAB COC(=O)c1ccoc1COC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(C)C 24037403 XEULDBIXBQCISN-KRWDZBQOSA-N 409.460 2.421 0 40 HEAB O=C([C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)N1CCOCC1 26113494 GAGIDVJITJGRGQ-SFHVURJKSA-N 422.890 2.155 0 40 HEAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1 30851526 OHHQZRJFLHNPQG-UHFFFAOYSA-N 405.451 2.357 0 40 HEAB CCc1c(C(=O)NCc2cccc(N3CCCC3=O)c2)cnn1-c1ccc(OC)nn1 32312550 HWIZOYYNAKZPQU-UHFFFAOYSA-N 420.473 2.290 0 40 HEAB C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1S(=O)(=O)c1ccc(N2CCCC2=O)cc1 32804311 PYRSYCZGOQEPNB-RDTXWAMCSA-N 413.499 2.370 0 40 HEAB COC(=O)[C@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(OC)cc1F)C(C)C 36589755 PGZQQTBKKRSXFC-AEFFLSMTSA-N 404.442 2.412 0 40 HEAB C[C@@H]1Cc2cc(-c3cc(COC(=O)C4CCN(S(C)(=O)=O)CC4)no3)ccc2O1 36662556 IVEGULVWIOHFKP-CYBMUJFWSA-N 420.487 2.380 0 40 HEAB COC(=O)c1ccccc1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2ccccc2O1 38834562 KQDRINRREJGKJX-KRWDZBQOSA-N 404.444 2.029 0 40 HEAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(N2C[C@H](C(=O)O)CC2=O)cc1 40074746 ABXLGNFWBSSVML-DZGCQCFKSA-N 400.456 2.264 0 40 HEAB O=C(CCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)N[C@H]1CSC[C@H]1O 54360996 QPOKCRFDNCYMOW-RBVCKMPFSA-N 412.920 2.359 0 40 HEAB Cc1cc(=O)[nH]c(-c2ccc(NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)cc2)n1 64343070 IDWSPWPNMMHSFH-UHFFFAOYSA-N 412.471 2.248 0 40 HEAB CCn1cc(NC(=O)c2cc(C3CC3)nc3c2c(=O)[nH]c(=O)n3CC(C)C)ccc1=O 72272898 VTOUPQZHFATFES-UHFFFAOYSA-N 423.473 2.052 0 40 HEAB Cc1cc(-c2cnc(N3CCN(C)CC3)nc2[C@H]2CCCN(c3cnccn3)C2)on1 72338461 PSFJVJIIKFZAND-KRWDZBQOSA-N 420.521 2.366 0 40 HEAB CCCn1ncc(C(=O)N2CCC[C@H]([C@H]3Nc4ccccc4S(=O)(=O)N3)C2)c1C 72342543 IEZDYDGWOUDKIA-KXBFYZLASA-N 417.535 2.184 0 40 HEAB COc1ccc2cnn(CC(=O)NCCCc3nc4ccccc4[nH]3)c(=O)c2c1OC 79482717 DNWWPGYQVFPQMS-UHFFFAOYSA-N 421.457 2.039 0 40 HEAB CC1(C)CN(c2nc(OCC(F)(F)F)nc(N3CCOC(C)(C)C3)n2)CCO1 89919574 CBZUEJZOIPMCKF-UHFFFAOYSA-N 405.421 2.043 0 40 HEAB Cc1ccc(C(=O)NCCSC(C)(C)C)cc1S(=O)(=O)N1CCN(C)CC1 96247949 PJCYIMQQOGNRDC-UHFFFAOYSA-N 413.609 2.193 0 40 HEAB CCN1CC[C@]2(CN(c3ncccn3)CC23CCN(CC2CCOCC2)CC3)C1=O 97952903 OUXYYSFZZWULQP-QHCPKHFHSA-N 413.566 2.044 0 40 HEAB COC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1 223563861 KVDFFAGZHZTCHV-UHFFFAOYSA-N 418.456 2.378 0 40 HEAB COc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc1 224144684 SYOZGMMWZOTUJY-UHFFFAOYSA-N 412.537 2.442 0 40 HEAB COc1cc(N2CCCC2)nc(NC(=S)NCc2ccc3c(c2)OCCO3)n1 226014003 VBJFBXOPBCJJEH-UHFFFAOYSA-N 401.492 2.343 0 40 HEAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@H](c1ccoc1)N1CCSCC1 253394527 BFZBMPLETKWQOA-QGZVFWFLSA-N 407.923 2.456 0 40 HEAB CS(=O)(=O)N1CCC[C@@H](NC(=O)c2cccc(-n3nccc3C(F)(F)F)c2)C1 501892056 FMOGWCBYAKAXPR-CYBMUJFWSA-N 416.425 2.045 0 40 HEAB O=C1NC2(CCN(C(=O)Cc3ccccc3Cl)CC2)[C@H]2CN(CC3CC3)C[C@@H]12 585106166 UAWWYBLZJJFMFB-MSOLQXFVSA-N 401.938 2.332 0 40 HEAB COc1cc(C2(C(=O)N[C@H]3CCN(CCN4CCOCC4)C3)CCCC2)ccc1C 604369856 BIRIEYXKVMWDPS-NRFANRHFSA-N 415.578 2.338 0 40 HEAB COc1cc2c(cc1OC)[C@@H](NC(=O)[C@H]1CCCN1c1ncnc3[nH]cnc13)CC2 1565524184 FENIQGXCXRXDQS-LSDHHAIUSA-N 408.462 2.143 0 40 HEAB O=C(Cn1ccc2ccccc21)N1CCC(Cn2nc(-n3cccn3)ccc2=O)CC1 1775967978 HVYVPDAVJYWUIE-UHFFFAOYSA-N 416.485 2.323 0 40 HEAB CCc1nc(N2C[C@H]3CN(C(=O)CCc4c(C)noc4C)C[C@H]3C2)nc(O)c1F 1888876320 WHOMKQWCIPZQSD-OKILXGFUSA-N 403.458 2.016 0 40 HEAB CCn1cnc2c(N3C[C@H]4CN(C(=O)c5cc(OC)ccc5OC)C[C@H]4C3)ncnc21 1888922089 NYEQBLKSRXPNND-GASCZTMLSA-N 422.489 2.072 0 40 HEAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2N)c(OC)c1 3286029 XTDFDCCVMDSXAI-UHFFFAOYSA-N 415.475 2.416 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O 4787843 SFRAEZLHOBHJDY-XMHCIUCPSA-N 407.426 2.160 0 40 HEAB CCCCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(C)cc2)CC1 5147916 LXPRCZCJGANBDO-UHFFFAOYSA-N 424.549 2.092 0 40 HEAB CCn1cc(C(=O)NCCC(=O)NCCC(C)C)c(=O)c2cc3c(cc21)OCO3 6760527 YLGAPYVLTOMIRJ-UHFFFAOYSA-N 401.463 2.032 0 40 HEAB C[C@H](OC(=O)[C@H]1COc2ccccc2O1)C(=O)c1ccc(NS(C)(=O)=O)cc1 7026248 VSOJAUYQHOVJSY-YVEFUNNKSA-N 405.428 2.013 0 40 HEAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)Cc2ccc(N3CCCC3=O)cc2)C1=O 8159873 FVFZTJADGYPHDH-QHCPKHFHSA-N 420.469 2.244 0 40 HEAB C[C@H](Oc1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 8240983 YXWUHPXJRYFZOB-AWEZNQCLSA-N 410.442 2.265 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)C(=O)OC 8345801 SCDGHYKVARRGTI-DYVFJYSZSA-N 416.565 2.169 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2[C@H]1c1ccc(OC)cc1 8443740 WSBBGDJXMGENCV-OXRZLYTFSA-N 424.478 2.400 0 40 HEAB CCN(CC)CCC[C@H](C)NC(=O)c1nnc2n(c1=O)CCN2c1ccc(F)cc1 12234253 KWSMUHBTBXWMKQ-HNNXBMFYSA-N 416.501 2.169 0 40 HEAB O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccccc1F 12360195 QCRBEAAJCUATDT-UHFFFAOYSA-N 409.417 2.252 0 40 HEAB biogenic,in-vitro Cc1ccc(NC(=O)CNC(=O)N[C@@H]2CCCC[C@@H]2C)cc1S(=O)(=O)N(C)C 12930228 VEISQAJGXHITSN-XJKSGUPXSA-N 410.540 2.062 0 40 HEAB CCc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)s1 13096177 NSYBNAZSSJHQPZ-UHFFFAOYSA-N 422.532 2.343 0 40 HEAB Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(C)CC3)c(=O)[nH]c2c1C 19234192 VBCGATBAKORJQS-IBGZPJMESA-N 409.538 2.223 0 40 HEAB Cc1cccc(-c2ccc(C[C@H]3CN(C(=O)[C@@H]4CC(=O)N(C)C4)CCNC3=O)cc2)c1 19235385 MVSKBUOJBMYSEZ-FCHUYYIVSA-N 419.525 2.257 0 40 HEAB CCn1ncc(S(=O)(=O)N2CCC[C@H](Cn3nnc(-c4cccs4)n3)C2)c1C 19524024 INFUASHZTBCQIZ-AWEZNQCLSA-N 421.552 2.027 0 40 HEAB COc1cc(CCC(=O)N2CCC[C@@H]2C(=O)c2cnn(-c3ccccc3)c2N)on1 19550437 QXFZLGWEFWCPCL-QGZVFWFLSA-N 409.446 2.258 0 40 HEAB Cc1nc(C2CCN(C(=O)COc3ccccc3)CC2)ncc1C(=O)N1CCOCC1 19751971 FHXITILPTJQAIR-UHFFFAOYSA-N 424.501 2.042 0 40 HEAB COc1cc(COC[C@H](O)CN2CCN(c3ccccc3)CC2)cc(OC)c1OC 21487157 HABQIBLFPPJJFW-HXUWFJFHSA-N 416.518 2.412 0 40 HEAB COc1ccc(CN2CCN(C(=O)Cc3c(C)noc3C)CC2)c(OC)c1OC 24134078 KTLLTOWCZAJMFI-UHFFFAOYSA-N 403.479 2.204 0 40 HEAB CCOC(=O)N1CCN(Cn2nc([C@@H]3COc4ccccc4O3)oc2=S)CC1 25355308 LVTMHGPJLFHHMX-HNNXBMFYSA-N 406.464 2.450 0 40 HEAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccc(-n3cncn3)cc2)CC1 32731111 RSXQRNICSWYMMX-UHFFFAOYSA-N 418.501 2.281 0 40 HEAB COC(=O)[C@H](NC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1)C(C)C 36585379 QVLCNIHZRWMJDK-HXUWFJFHSA-N 414.506 2.152 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)N[C@H]3CCCC[C@@H]3C)CC2)c1 37474925 BTAUMWOQJUVZGP-HKUYNNGSSA-N 407.580 2.305 0 40 HEAB CN1CCN(C(=O)C2CCN(C(=O)c3ccc(OCc4cccnc4)cc3)CC2)CC1 40121282 XKXUJIOEYHWUIT-UHFFFAOYSA-N 422.529 2.287 0 40 HEAB O=C1C[C@@H](C(=O)NCc2ccccc2)c2c(nc(Nc3ccc(F)cc3)[nH]c2=O)N1 40399677 IZSMTMUBQHSWBG-OAHLLOKOSA-N 407.405 2.395 0 40 HEAB Cc1ccccc1OC[C@@H](C)NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1 44852682 WYCNIJVQBWQKEN-BEFAXECRSA-N 404.488 2.106 0 40 HEAB Cc1n[nH]c2c1[C@H](c1c(C)nn([C@@]3(C)CCS(=O)(=O)C3)c1C)SCC(O)=N2 44893162 FFWOXEWCAJCVPA-RDJZCZTQSA-N 409.537 2.489 0 40 HEAB O=c1occ(CN2CCOCC2)c(O)c1CN1CCN(c2cccc(Cl)c2)CC1 79481945 PWTBPUPYXWQLKO-UHFFFAOYSA-N 419.909 2.153 0 40 HEAB Cc1c([C@@H]2CC(c3cccc(O)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cnn1C 95101208 MEUOCIHBPRPZCV-FQEVSTJZSA-N 411.487 2.437 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)N[C@@H](CC(=O)O)c2cccs2)c(C)c1 95349952 GHPFEYVXUNRXRT-AWEZNQCLSA-N 410.517 2.366 0 40 HEAB Cc1cccc(C)c1OCC(=O)N1CCC[C@H](c2n[nH]cc2NS(C)(=O)=O)C1 95998659 FHWOEDBPOKERHS-HNNXBMFYSA-N 406.508 2.183 0 40 HEAB CN1CC[C@]2(CN(c3ncccn3)CC23CCN(C(=O)c2ccccc2)CC3)C1=O 96262586 HFXADZNUTAROMB-QHCPKHFHSA-N 405.502 2.068 0 40 HEAB O=C(Nc1ccc(N2CCOCC2)c(F)c1)NC1CCN([C@@H]2CCC[C@@H]2O)CC1 97019233 VBIVQYTUXDYIIL-UXHICEINSA-N 406.502 2.162 0 40 HEAB CC(C)[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)O)C(=O)OC(C)(C)C 102056844 IXQZHLJZTKESMF-XIRDDKMYSA-N 408.495 2.145 0 40 HEAB CC(C)CN(C[C@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 114503621 BPRSPRGTVGSTKD-PMACEKPBSA-N 421.519 2.172 0 40 HEAB c1ccc([Sn](c2ccccc2)(c2ccccc2)n2ccnc2)cc1 195763814 JNNABWDLPQRDLZ-UHFFFAOYSA-N 417.100 2.398 0 40 HEAB COc1ccccc1N(CC(=O)Nc1nnc(SC(C)C)s1)S(C)(=O)=O 223147675 PGCNVHDVBNLZPF-UHFFFAOYSA-N 416.550 2.452 0 40 HEAB CCS(=O)(=O)N1CCC[C@@H](C(=O)NCc2cccc(CN3CCCCC3)c2)C1 224695000 PZAZWAQCWNVHFN-HXUWFJFHSA-N 407.580 2.350 0 40 HEAB C[C@@H](C(=O)NCCCN1CCC[C@@H](C)C1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224797929 AAAQDQHDVUSGHM-CABCVRRESA-N 417.522 2.358 0 40 HEAB Cc1ccc(Cl)cc1N(CC(=O)NC[C@@H]1COc2ccccc2O1)S(C)(=O)=O 225244690 GCBYYHRCMMJTFN-OAHLLOKOSA-N 424.906 2.371 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1 225781667 MYENZWKKXRKAEW-UHFFFAOYSA-N 419.890 2.412 0 40 HEAB CCc1nccn1CC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(N)=O)C1 257255830 KJAOWWJPCQIYSP-YOEHRIQHSA-N 404.898 2.270 0 40 HEAB C[C@]1(c2ncc(Cc3cccc(F)c3)o2)CCCN1C(=O)Cn1ccc(O)nc1=O 257303420 SHEVTFXRHWFQOO-OAQYLSRUSA-N 412.421 2.205 0 40 HEAB CN(C)CCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccn(C)n2)CC1 306126758 FENULFZNFJKCLP-UHFFFAOYSA-N 420.517 2.369 0 40 HEAB O=C(O)C[C@@H]1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1Cc1nc2cnccc2[nH]1 514289575 VOHYUYLPTPWBHC-GJZGRUSLSA-N 414.487 2.302 0 40 HEAB biogenic,in-vitro O=S(=O)(Cc1ccccc1F)N1CC(n2cc(COc3ccccc3)nn2)C1 585147804 XOQQNVXBNBNBQQ-UHFFFAOYSA-N 402.451 2.383 0 40 HEAB COc1ncc(CN2CCO[C@]3(CO[C@@H](C(=O)NCc4ccccc4)C3)C2)cc1C 2056226589 VPBAFBVNLQCDLU-OFNKIYASSA-N 411.502 2.075 0 40 HEAB O=S(=O)(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N1CCCC1 922558 DGPUXJYESXOPDH-UHFFFAOYSA-N 406.529 2.218 0 40 HEAB COc1cccc(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c1 3557547 OPNCVGXWKIXGJW-UHFFFAOYSA-N 402.516 2.388 0 40 HEAB Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc1n2CCCN1Cc1ccccc1 4038478 QNDRVOUAQMGWNS-UHFFFAOYSA-N 401.470 2.355 0 40 HEAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(F)cc1 5341597 JNUWDWCCCPKLNS-OAHLLOKOSA-N 422.478 2.103 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4c(c3)OCO4)C2)cc1 6230500 GSTREYKZIZLUKZ-CQSZACIVSA-N 418.471 2.463 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COc2ccccc2C(N)=O)c1 6865351 UNNLCFLMJXITBN-UHFFFAOYSA-N 419.503 2.142 0 40 HEAB COC(=O)c1ccc(/C=C2\SC(=O)N(CC(=O)NCc3ccco3)C2=O)cc1 8092302 BLZKFLZHGQELJJ-DHDCSXOGSA-N 400.412 2.419 0 40 HEAB COc1ccc(C(=O)NCCOc2ccccc2F)cc1S(=O)(=O)NC1CC1 8191501 ZESGPZUMGLCADG-UHFFFAOYSA-N 408.451 2.084 0 40 HEAB O=C(CNC(=O)c1ccccc1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 8291285 YPYDEQZUTRECST-UHFFFAOYSA-N 413.455 2.127 0 40 HEAB C[C@@H]1C[C@@H](OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C(=O)O1 8392460 DEEVWEGBGWFJPC-IAQYHMDHSA-N 401.868 2.375 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)NCCn1nc(-c2cccs2)ccc1=O 8954894 YFKXARKXMJIESQ-UHFFFAOYSA-N 409.464 2.098 0 40 HEAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)C(=O)NC1CC1 9218198 UQCLUEVZJFHXHZ-AWEZNQCLSA-N 408.520 2.464 0 40 HEAB Cn1c(CCC(N)=O)nnc1SCc1nc2scc(-c3ccco3)c2c(=O)[nH]1 9608369 CPHXJZGHWUZNKI-UHFFFAOYSA-N 416.488 2.083 0 40 HEAB CCN(CC)C(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)NC)ccc2F)c1 12814711 NXXSAYMVLNOYIR-UHFFFAOYSA-N 407.467 2.468 0 40 HEAB COc1ccc(C(=O)OCC(=O)NCC2(N3CCOCC3)CCCCC2)cc1F 12878561 NAWFBAYXDOJIEJ-UHFFFAOYSA-N 408.470 2.142 0 40 HEAB C[C@@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4C[C@@H](O)C[C@@H]4C(N)=O)c23)C1 13038233 SFTYAXBSOLFWDU-OSAQELSMSA-N 409.515 2.303 0 40 HEAB O=C1CN(C(=O)CSc2nnc(C3CCCCC3)o2)C2(CCCCC2)C(=O)N1 14018291 NHOUFCBTGRVNRJ-UHFFFAOYSA-N 406.508 2.397 0 40 HEAB CCOc1ccc(S(=O)(=O)NCC(=O)N2CCO[C@@H](c3ccccc3)C2)cc1C 16847550 FZXHUTRFJDSRQD-HXUWFJFHSA-N 418.515 2.272 0 40 HEAB C[C@@]12CC[C@@H](C[C@@H]1C(=O)NCCCn1ccnc1)[C@@]1(C2)NC(=O)c2cccnc2N1 19461838 LUJKGBXMFHFPGO-UNFFWIPXSA-N 408.506 2.163 0 40 HEAB COCCn1nnnc1[C@@H](c1ccccc1)N1CCN(Cc2ccccc2OC)CC1 19594057 LZWPHUOMZHZKTD-JOCHJYFZSA-N 422.533 2.235 0 40 HEAB Cc1ccccc1OCC(=O)Nc1nnc(S(=O)(=O)NCc2ccccc2)s1 20486113 NXWCSUVQQHIMIR-UHFFFAOYSA-N 418.500 2.343 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2ccccc2)cc1 22228637 VQPDHAGCRSVIJL-UHFFFAOYSA-N 403.504 2.015 0 40 HEAB O=C(CN1CCN(C[C@H](O)COc2ccc(F)cc2)CC1)Nc1ccccc1Cl 23248481 VQLYRSMBEUWROO-KRWDZBQOSA-N 421.900 2.475 0 40 HEAB Cc1cc(=O)c(C(=O)NCc2ccccc2CN2CCOCC2)nn1-c1ccccc1 23805548 ISSQOESTRUKXPZ-UHFFFAOYSA-N 418.497 2.303 0 40 HEAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 23995286 YYZDLEHEVUOCDA-AWEZNQCLSA-N 423.922 2.248 0 40 HEAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccn(COc2cccc(Cl)c2Cl)n1 27972567 DZEOIQRJUQYCIT-SNVBAGLBSA-N 404.275 2.143 0 40 HEAB COc1ccc(OC)c2c1CN(CN1C(=O)[C@@H](C)N(c3ccccc3)C1=O)C[C@H]2O 36391042 PJJLUIDIDNSOLE-RHSMWYFYSA-N 411.458 2.368 0 40 HEAB Cc1nn(Cc2ccc(OC(F)(F)F)cc2)c(C)c1S(=O)(=O)N1CCOCC1 40051306 ZTJPGDVGLYIHRE-UHFFFAOYSA-N 419.425 2.468 0 40 HEAB O=C(CCNC(=O)Nc1ccc(Cl)c(Cl)c1)N[C@H](Cc1cnc[nH]1)C(=O)O 43753759 UFAPIPCDDMBODH-CYBMUJFWSA-N 414.249 2.040 0 40 HEAB CCCn1c(CNc2ccc(C(N)=O)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 48214867 NWKPSGFPBZBXMG-UHFFFAOYSA-N 415.519 2.408 0 40 HEAB NC(=O)C1(CNC(=O)c2c(-n3cccc3)sc3c2CCSC3)CCOCC1 57007863 WASCOALKTNCNDL-UHFFFAOYSA-N 405.545 2.340 0 40 HEAB Cn1nc(-c2ccccc2)cc1C(=O)N1CCN(c2ccc(-n3ccnc3)nn2)CC1 70641100 DSYJTWVJNSVDAC-UHFFFAOYSA-N 414.473 2.025 0 40 HEAB O=C([C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1)N1CCSCC1 95476863 YEDZLWQTKYZEAF-SNVBAGLBSA-N 409.309 2.254 0 40 HEAB CC(=O)N1CC[C@@]2(C(=O)N3CCCC3)CCN(C(=O)NCc3ccccc3)CC[C@@H]12 96145270 BLCLVAUCTBGQGY-OFNKIYASSA-N 412.534 2.222 0 40 HEAB CN(C)C1CCN(C(=O)c2cc3c(c4ccccc4n3C)n2S(C)(=O)=O)CC1 96264148 SXZHEKANQKEEMR-UHFFFAOYSA-N 402.520 2.107 0 40 HEAB Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccco5)CC4)c3CO2)cc1 97151794 IKXLOQQHTXILQJ-IBGZPJMESA-N 421.457 2.049 0 40 HEAB O=C(Nc1cccc(F)c1)[C@@H]1[C@@H]2C=C[C@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@@H]13)O2 101459401 WZFTUHXVMMWYQJ-OSGXGRJZSA-N 408.385 2.480 0 40 HEAB CC(C)C[C@H](C(=O)NC[C@@H]1COc2ccccc2O1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 104694538 LEQUTOJMBFZCMC-VSZNYVQBSA-N 412.486 2.309 0 40 HEAB O=C1N=c2ccc(Cl)cc2=C(N[C@@H]2CN3CCC2CC3)C1=C1Nc2ccccc2N1 136833129 VBIIUHUSFOLTIU-LJQANCHMSA-N 419.916 2.041 0 40 HEAB in-vitro CCOC(=O)c1cccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1 219667284 OLBINSWHCBGEEZ-UHFFFAOYSA-N 402.428 2.037 0 40 HEAB COc1ccc(CNC(=O)c2cccc(N(C)S(C)(=O)=O)c2C)c(OC)c1OC 222436891 CGWGQNMTKBWANB-UHFFFAOYSA-N 422.503 2.347 0 40 HEAB Nc1nnc(C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)s1 222646786 YXNVELHHPWUDKN-UHFFFAOYSA-N 403.327 2.451 0 40 HEAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CC(=O)Nc2ccccc21 224555235 ORJZWDRYGOCWPC-GOSISDBHSA-N 417.487 2.225 0 40 HEAB O=C(Cc1ccccc1)N1CCC(O)(c2csc(CN3CCOCC3)n2)CC1 225469212 KOWDXUKIJBJBSD-UHFFFAOYSA-N 401.532 2.028 0 40 HEAB biogenic,in-vitro CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)Cc1ccccc1F 225592355 HIJCROGTVXOTMX-UHFFFAOYSA-N 423.485 2.075 0 40 HEAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)COCC(=O)O)CC[C@H]3O[C@@H]21 257267015 MFPGIOSNNKYIAL-MNFOOTCESA-N 419.474 2.262 0 40 HEAB CS(=O)(=O)N(CCCC(=O)NC[C@H]1COc2ccccc2O1)c1ccc(F)cc1 260897663 JUHGKTBJGQMKPH-KRWDZBQOSA-N 422.478 2.328 0 40 HEAB CN1C(=O)N/C(=C/c2cc(Br)c(O)c(I)c2)C1=O 409193767 LOCQMYMODBTCSC-XBXARRHUSA-N 423.004 2.282 0 40 HEAB C[C@H](NC(=O)CCSCCC(=O)N[C@H](C)[C@H]1CCCOC1)[C@@H]1CCCOC1 504949214 JKXGPJOULPUWEU-FZDBZEDMSA-N 400.585 2.362 0 40 HEAB Cc1ccc2nc(CN[C@@H](C)c3cccc(S(=O)(=O)N(C)C)c3)cc(=O)n2c1 540400129 CCRJOYHKXLTMHF-HNNXBMFYSA-N 400.504 2.104 0 40 HEAB COc1nn2cc(Br)cnc2c1S(=O)(=O)N1CCC(SC)CC1 1561815472 JMBZNFFWWQHXIE-UHFFFAOYSA-N 421.342 2.017 0 40 HEAB O=c1c2ccc(F)cc2ncn1CC1CCN(Cc2nnc([C@H]3CCOC3)o2)CC1 1849562537 HBDFKTAPKMRQGP-HNNXBMFYSA-N 413.453 2.335 0 40 HEAB Cc1nc(C2CC2)cc(N2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)n1 1888881975 DUUNUGAQVWLNIN-UHFFFAOYSA-N 404.400 2.446 0 40 HEAB CCNC(=O)c1cnn2c([C@@H]3CCCN(C(=O)c4ccc(CC)nc4)C3)ccnc12 2055745473 CAFDXBKQRNBVEY-MRXNPFEDSA-N 406.490 2.456 0 40 HEAB COc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1 2706617 YNMVFGBUQCXGGB-QGZVFWFLSA-N 413.474 2.123 0 40 HEAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCO)cc(OC)c1OC 5562745 YXLWFCCJXTTWPE-SFHVURJKSA-N 411.410 2.356 0 40 HEAB CC(C)NC(=O)NC(=O)CSc1nnc(CN2CCCC2)n1Cc1ccccc1 6586796 OMXUSZQJSVOCCT-UHFFFAOYSA-N 416.551 2.249 0 40 HEAB COc1cccc(CN(C)C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c1 8073006 PYKLRRVFTVTSKO-HSZRJFAPSA-N 407.470 2.437 0 40 HEAB C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N(C)Cc1ccccc1N1CCOCC1 8159845 LKGDHHXTSLSYGI-HNNXBMFYSA-N 409.490 2.152 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)cc1 8651029 ZTIHVSZAXBHQOM-CQSZACIVSA-N 415.471 2.156 0 40 HEAB CCCNS(=O)(=O)c1cc(C(=O)Nc2ccc(C(=O)OC)cc2)ccc1OC 9063898 RAPDJNVTCLFUJX-UHFFFAOYSA-N 406.460 2.422 0 40 HEAB C[C@@H](NC(=O)CSc1nnnn1Cc1cccs1)c1ccc2c(c1)OCO2 9605697 XSHHYEUOFYTGPO-LLVKDONJSA-N 403.489 2.481 0 40 HEAB O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1cccc(F)c1 9660551 LNRDVKSDAZMDRY-UHFFFAOYSA-N 404.401 2.384 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2nc(Cl)ccc2Cl)NC(=O)N[C@H]1CC 9950409 KRUWLLAJYFLSEQ-VIFPVBQESA-N 402.234 2.454 0 40 HEAB CCc1cnc2c(c1SCC(=O)Nc1ccccc1F)c(=O)n(C)c(=O)n2C 10216581 CONPAOZHJAOQSU-UHFFFAOYSA-N 402.451 2.065 0 40 HEAB COc1ccc(C(=O)Nc2nnc(CS(=O)(=O)c3ccccc3)o2)cc1OC 10691076 FYHLBFCBHBJBOA-UHFFFAOYSA-N 403.416 2.313 0 40 HEAB COc1ccc(CCNC(=O)CN2CCC[C@]3(CNC(=O)c4ccccc4O3)C2)cc1 12121656 XVKUVKJICFIKNE-DEOSSOPVSA-N 423.513 2.011 0 40 HEAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(I)c1O 12629641 TVOODOLXUUWCCS-UXBLZVDNSA-N 402.188 2.308 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)N(C)[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1 12757478 ROISQROXAGBWRL-ZDUSSCGKSA-N 411.501 2.258 0 40 HEAB O=C(CN1CCN(c2ccc(F)cc2)CC1)NCC(=O)Nc1ccc(F)c(F)c1F 13071378 HWVGIYHGMNDUBC-UHFFFAOYSA-N 424.398 2.120 0 40 HEAB COc1ccc(-c2cc(=O)n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)cn2)cc1 13807140 LBFMPXVYSYHNDH-UHFFFAOYSA-N 422.460 2.407 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CC(=O)NCc2cccnc2)cc1 15391147 USOFEZOCOIXAEP-QGZVFWFLSA-N 403.504 2.340 0 40 HEAB COc1ccc(CNC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(CCc5ccccc5)C(=O)[C@@H]24)O3)cc1 15894275 HRVRBCMCGSNJCC-FUCAVZNHSA-N 418.493 2.336 0 40 HEAB biogenic CN1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2C1 16916197 IUAQWNQQIPYJOP-UHFFFAOYSA-N 406.533 2.168 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)O[C@@H](C(=O)N(C)C)c2ccccc2)cc1 17672301 WWYFZVYYDGBTMU-LJQANCHMSA-N 404.488 2.036 0 40 HEAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)s1 18151486 ZQSUNGACGRFCBY-UHFFFAOYSA-N 400.909 2.352 0 40 HEAB COc1ccc(CN2CCC(O)(Cn3cnc4ccccc4c3=O)CC2)c(OC)c1 19552212 DKNZUMLBBNVJFQ-UHFFFAOYSA-N 409.486 2.441 0 40 HEAB COc1ccccc1C(=O)N1CC[C@H](c2nc(-c3cccnc3OC)cc(=O)[nH]2)C1 19568612 WUXGCSMQWNZAOQ-AWEZNQCLSA-N 406.442 2.479 0 40 HEAB CNc1nc(C2CCN(C(C)=O)CC2)nc2c1CN(C(=O)Cc1ccccc1)CC2 19707127 LLIHGQNELNKFGK-UHFFFAOYSA-N 407.518 2.372 0 40 HEAB CCc1cc(CNC(=O)c2ccc(=O)n(CC(=O)Nc3nc(C)c(C)s3)c2)on1 19749358 XTYMEGCLZCBETF-UHFFFAOYSA-N 415.475 2.041 0 40 HEAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(OC)c(C)c1 19929769 UIALSOXVVZRAGE-UHFFFAOYSA-N 420.487 2.424 0 40 HEAB COc1cccc(OCCN2CCN(Cc3cn(CC(N)=O)c4ccccc34)CC2)c1 22581837 BPAJERQDOZTRKZ-UHFFFAOYSA-N 422.529 2.332 0 40 HEAB O=C(CN1CCN(CC(=O)N2CCCCC2)CC1)Nc1ccccc1C(F)(F)F 22926492 JEMHYRHFWUDGNQ-UHFFFAOYSA-N 412.456 2.274 0 40 HEAB Cc1ccc(NC(=O)[C@H](C)N2CCN(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)cc1 22929586 UBSKPXNESAOLGR-ZCNNSNEGSA-N 400.567 2.444 0 40 HEAB O=C(c1ccoc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 25041200 JBFIMLGGQAGOKK-UHFFFAOYSA-N 405.295 2.250 0 40 HEAB C[C@H](CCc1ccccc1)NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1 34859774 ALOXBFUNMNNQAW-QGZVFWFLSA-N 421.588 2.192 0 40 HEAB CC(C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1cc(Cl)ccc1Cl 36359326 PMBAVMFLLYDUGV-FZMZJTMJSA-N 422.334 2.443 0 40 HEAB C[C@H]1CN(C(=O)CN2C[C@H](c3ccc(F)cc3)[C@@H](c3csnn3)C2)C[C@H](C)O1 36743781 KJXMCRCETQORSC-ZZCKCESHSA-N 404.511 2.496 0 40 HEAB O=C(CCS(=O)(=O)c1ccccc1)NC[C@@H](c1cccs1)N1CCOCC1 38622307 JGAXXPCZXORBTF-KRWDZBQOSA-N 408.545 2.102 0 40 HEAB CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(CN(CC)C(C)=O)c2)C1 40133728 QUWYJBHRZNKIPJ-SFHVURJKSA-N 409.552 2.445 0 40 HEAB COc1ccc(Oc2cc(CNS(=O)(=O)N3C[C@H](C)O[C@H](C)C3)ccn2)cc1 48279501 QQWAXNRWILBHIQ-GASCZTMLSA-N 407.492 2.326 0 40 HEAB Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc(Cl)cc2)cc1 55408386 XULQMRJIENBDMW-ROUUACIJSA-N 413.948 2.378 0 40 HEAB COc1cccc(N2C(=O)CN(CCC3=CCCCC3)[C@H]3CS(=O)(=O)C[C@H]32)c1 57165451 XCJXCHNMBGNSLR-VQTJNVASSA-N 404.532 2.400 0 40 HEAB Cc1cc(NC(=O)C2CCN(Cc3ccc(S(=O)(=O)N4CCCC4)o3)CC2)no1 58018955 CTFVVJIMQWNSOI-UHFFFAOYSA-N 422.507 2.211 0 40 HEAB O=C(NCCNS(=O)(=O)Cc1ccccc1)Nc1ccc2c(c1)OCCCO2 58146099 CZYTWRRCCFWHLO-UHFFFAOYSA-N 405.476 2.089 0 40 HEAB CC[C@H]1CCCC[C@H]1NS(=O)(=O)CCN(C)S(=O)(=O)c1ccc(F)cc1 58156093 ONUQAIMRFGFWFM-WMLDXEAASA-N 406.545 2.334 0 40 HEAB COc1cc(NC(=O)Cn2c(-c3ccccc3)nc(C)c(CCO)c2=O)cc(OC)c1 67300260 FKTJJYLDCCIZEB-UHFFFAOYSA-N 423.469 2.409 0 40 HEAB CCc1ccccc1NC(=O)CN(C)C(=O)[C@H](C)N1CCN([C@@H]2CCSC2)CC1 79025718 OZIIFTIQZAMOMG-PKOBYXMFSA-N 418.607 2.158 0 40 HEAB CCN(CCNC(=O)[C@@H](CCC(N)=O)NC(=O)OC(C)(C)C)c1ccccc1C 84774754 RWTKFPXJRGNPGQ-MRXNPFEDSA-N 406.527 2.096 0 40 HEAB Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1C 89643230 UXYGYUYVDBGFPT-UHFFFAOYSA-N 424.469 2.494 0 40 HEAB COc1ccc(CC(=O)NC[C@@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)cc1F 95981027 ZPHPFNFGAMDALX-RBUKOAKNSA-N 411.477 2.092 0 40 HEAB CN1C(=O)[C@@]2(Nc3ccccc3C(=O)N2CCCN2CCOCC2)c2ccccc21 101650702 YYPGOHMHKAPDJS-HSZRJFAPSA-N 406.486 2.106 0 40 HEAB CCOc1cc2c(cc1/C=C1\NC(=O)N(Cc3ccc(C(=O)OC)o3)C1=O)OCO2 108912749 BBKBKGOSMVCAEH-MLPAPPSSSA-N 414.370 2.287 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(N(C)S(C)(=O)=O)c1 222415837 NOMVYYDOSWTJMQ-UHFFFAOYSA-N 422.459 2.139 0 40 HEAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1cc(OC)cc(OC)c1 222906573 FLZYSXFSYGIVLI-MRXNPFEDSA-N 400.475 2.288 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc(NC(C)=O)cc1 223377114 GOOHBQQAMRBGBM-UHFFFAOYSA-N 419.503 2.475 0 40 HEAB COc1cccc(OCCNS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)c1 224225865 SWQZOLQVOSZVQE-UHFFFAOYSA-N 422.503 2.199 0 40 HEAB COCCNC(=O)CN1[C@H]2CC[C@H]1c1cnc3cc(-c4ccc(OC)cc4)nn3c1C2 248263168 XSFLOHXQOXSZBD-JXFKEZNVSA-N 421.501 2.229 0 40 HEAB NC(=O)[C@]1(c2ccccn2)CCCN(CC2(O)CCN(c3cccc(F)c3)CC2)C1 257287860 PRTYKLXOOCKKGL-HSZRJFAPSA-N 412.509 2.071 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2 408559553 MKSHVEGWYOBVEH-CYBMUJFWSA-N 406.460 2.080 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2 408559555 MKSHVEGWYOBVEH-ZDUSSCGKSA-N 406.460 2.080 0 40 HEAB CSCC[C@H](CO)NC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O 504101844 ZQSWFZKEDLDQKM-CQSZACIVSA-N 403.529 2.355 0 40 HEAB NC(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)c2ccc(Cl)cn2)CCO1 585282790 HXWJCKRVVKTFTJ-IBGZPJMESA-N 407.829 2.040 0 40 HEAB CC[C@H](C)NC(=O)Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O 669518572 LJQQFLCEXCVRPF-NSHDSACASA-N 404.268 2.235 0 40 HEAB CNC(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@H](NC(C)=O)c1ccc(Cl)cc1 1584894906 FOHDLPGILHJFGA-RBUKOAKNSA-N 401.894 2.381 0 40 HEAB COc1ccc(OCC(=O)N2CCN(c3nccn4nc5c(c34)CCCC5)CC2)cc1 1848460656 BMQZJHKHKLERJO-UHFFFAOYSA-N 421.501 2.344 0 40 HEAB Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)no1 2264434 VRXSBYWPLMFHDA-UHFFFAOYSA-N 417.472 2.306 0 40 HEAB O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1cnn(Cc2ccc(Br)cc2)c1 2809460 MLWYJCCOWQZNFG-GEEKYZPCSA-N 402.248 2.361 0 40 HEAB NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl 3334689 QMXDVRPVBLHDQX-UHFFFAOYSA-N 403.243 2.436 0 40 HEAB CC(=O)Nc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccccc3C)c2=O)cc1 4479039 LZXRJTSDWQUZLI-UHFFFAOYSA-N 416.441 2.488 0 40 HEAB Cc1cc(C(=O)CSc2nnc3ccccn23)c(C)n1[C@H]1CCS(=O)(=O)C1 8245080 GHYDJIJKVNNTDB-AWEZNQCLSA-N 404.517 2.482 0 40 HEAB COc1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(OC)cc1Cl 8714852 NNFFFYIDMVXXQT-UHFFFAOYSA-N 414.867 2.097 0 40 HEAB O=C(COc1ccc2c(c1)OCO2)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 8936920 AGAUTYHMCWLSNP-INIZCTEOSA-N 403.456 2.010 0 40 HEAB CCOC(=O)[C@@H]1[C@@H](c2ccccc2OC(F)F)NC(=S)N[C@]1(O)C(F)(F)F 8986757 AUVIOSSGWOQATF-IMSIIYSGSA-N 414.352 2.237 0 40 HEAB CCN(CC)c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nn1 10221048 NHSBIMMMUNJJHF-UHFFFAOYSA-N 409.943 2.487 0 40 HEAB CCCN1CCN(C(=O)CC[C@]2(Cc3ccc(OC)cc3F)CCC(=O)N2)CC1 11841836 NCNICGXDQXPCPI-QFIPXVFZSA-N 405.514 2.360 0 40 HEAB Cc1c(CCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)c(=O)oc2cc(O)ccc12 11865454 BYFDOESZBSWNRE-GOSISDBHSA-N 411.410 2.257 0 40 HEAB biogenic COCCn1c(=O)c2c(nc3n(-c4cc(Cl)ccc4C)c(C)c(C)n23)n(C)c1=O 12373980 FTDRWXLVZMHYAK-UHFFFAOYSA-N 415.881 2.364 0 40 HEAB CCOc1cc2c(cc1CNC(=O)c1cc(S(N)(=O)=O)ccc1C)O[C@H](C)C2 12998043 XNRKYQNBSFABTN-CYBMUJFWSA-N 404.488 2.295 0 40 HEAB CC[C@H](C)[C@H](NC(=O)C[C@@H](CNC(=O)[C@@H]1CCCN1)c1ccc(Cl)cc1)C(=O)O 13548273 FTUUKFIVACLFLL-CJCBUOBESA-N 423.941 2.297 0 40 HEAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)c2ccc3c(c2)NC(=O)CO3)C1=O 14094937 PMIPJTOUZPDUJU-HSZRJFAPSA-N 419.437 2.156 0 40 HEAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)c1 15609595 CHRLPCRLTQCEAH-UHFFFAOYSA-N 401.488 2.425 0 40 HEAB C[C@H](NC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1ccc(S(N)(=O)=O)cc1 17852428 BIVKVOJOSBZKAD-ZDUSSCGKSA-N 423.922 2.375 0 40 HEAB C[C@H](C(=O)NCCn1ncc(-c2cnccn2)c1-c1cccs1)N1CCCC1=O 19080247 GLDITSIYRLJYBE-CQSZACIVSA-N 410.503 2.196 0 40 HEAB Cc1cc(-c2cnc(N3CCOCC3)nc2-c2ccc(N3CCOCC3)nc2)on1 19123996 OGHVHDZMZNIBHI-UHFFFAOYSA-N 408.462 2.175 0 40 HEAB O=C(c1cc[nH]n1)N1CCC[C@H](c2nc3c(c(=O)[nH]2)CN(Cc2cccs2)CC3)C1 19343642 KWZJPSVQCFBEQQ-AWEZNQCLSA-N 424.530 2.133 0 40 HEAB COc1ccc2c(c1)OC1(CCN(C)CC1)CN(CC(=O)N1CCCC[C@@H]1C)C2=O 19496272 LQKGPDYEKYNTFL-KRWDZBQOSA-N 415.534 2.395 0 40 HEAB CC(C)(C)NC(=O)[C@H]1[C@@H](C(=O)NCc2ccncc2)[C@@]1(C)C(=O)c1ccccc1N 19576085 CWJGEZWKFHSUFY-YZZKKUAISA-N 408.502 2.330 0 40 HEAB CN1c2ncccc2C(=O)N[C@H]1c1ccc(NC(=O)c2ccc(C(N)=O)cc2F)cc1 19590942 KSYMEEJVVRPZPW-LJQANCHMSA-N 419.416 2.450 0 40 HEAB CCN1CCN(C(=O)[C@@]2(Cc3cc(-c4ccccc4)no3)CCN(C(C)=O)C2)CC1 19703515 FBNVWHBGGKQZNZ-HSZRJFAPSA-N 410.518 2.287 0 40 HEAB Cc1nc([C@@H]2CCCN(S(=O)(=O)c3c(C)noc3C)C2)nc2c1CCCN2C 19706748 PPSJCMCEFHXRLT-OAHLLOKOSA-N 405.524 2.341 0 40 HEAB COc1ccccc1OC[C@H](O)CN(Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 20739450 PPWJBJCWXJBNSE-RTBURBONSA-N 423.506 2.263 0 40 HEAB O=C(NCCNC(=O)C1(c2ccccc2)CCCC1)c1nc2ccccc2c(=O)[nH]1 22470717 APUQWOUGLUELNB-UHFFFAOYSA-N 404.470 2.281 0 40 HEAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)N3CCN(CC(N)=O)CC3)ccc21 22779776 AXGZMNSJIOKZKG-INIZCTEOSA-N 407.518 2.244 0 40 HEAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(C2CC2)n1CC(N)=O 23351674 LBGHPHRGQNVOSD-UHFFFAOYSA-N 424.324 2.443 0 40 HEAB CN(C)[C@H](CNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccsc1 25329118 JNGPFHZANKXHDS-NVXWUHKLSA-N 415.515 2.291 0 40 HEAB C[C@H](OC(=O)C(C)(C)Oc1ccc(Cl)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C 26891937 PXCMGTJKBLXGQR-NSHDSACASA-N 420.853 2.006 0 40 HEAB O=C(Cn1nnc2ccccc2c1=O)N1CCN(Cc2csc3ccccc23)CC1 32757421 AUFPTAOPHSJSIA-UHFFFAOYSA-N 419.510 2.351 0 40 HEAB COc1ccccc1Nc1nnc(SCC(=O)N[C@@H]2CCCCNC2=O)s1 32912834 DRSNYLPTCULWAF-GFCCVEGCSA-N 407.521 2.167 0 40 HEAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 38753407 LLGFDWNRIDHEPE-AWEZNQCLSA-N 422.503 2.356 0 40 HEAB COC(=O)c1cc(NS(=O)(=O)c2cc(CC(=O)O)ccc2OC)c(F)cc1F 40155214 HKXHSIISGNDBCA-UHFFFAOYSA-N 415.370 2.188 0 40 HEAB CCOc1ccc(CCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 44851498 BIZXBPBVWBKKBU-HXUWFJFHSA-N 418.515 2.361 0 40 HEAB COc1ccc(-c2noc(Cn3ccn(-c4ccccc4C)c(=O)c3=O)n2)cc1OC 49407753 CCLCKHGWRBCLQU-UHFFFAOYSA-N 420.425 2.423 0 40 HEAB COCCn1ccc2cc(NS(=O)(=O)c3ccccc3S(C)(=O)=O)ccc21 58440703 POMXGMDUOBOARS-UHFFFAOYSA-N 408.501 2.492 0 40 HEAB O=S(=O)(c1cncc(Br)c1OCc1ccccc1)N1CCOCC1 72210898 UOPPZHRKYXUIID-UHFFFAOYSA-N 413.293 2.444 0 40 HEAB O=C(c1cc([C@@H]2CCCCN2C(=O)COc2ccc(F)cc2)n[nH]1)N1CCOCC1 72380711 WKTSMIVTZJBTMJ-IBGZPJMESA-N 416.453 2.154 0 40 HEAB O=C(CCc1ccc(F)cc1)N1CCC[C@@H](c2cc(C(=O)N3CCOCC3)[nH]n2)C1 72380719 UVHFPERROSBADC-QGZVFWFLSA-N 414.481 2.360 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N1CCCN(CCn2nc(C)cc2C)CC1 77196864 IPFBEHRLSUEFFU-UHFFFAOYSA-N 406.552 2.214 0 40 HEAB COC(=O)Cc1csc(N(C)S(=O)(=O)c2cc(OC)c(OC)cc2C)n1 89575498 BRKDFYNFVBPFLS-UHFFFAOYSA-N 400.478 2.009 0 40 HEAB COc1ccc(OC)c([C@H](C)NC(=O)CN2CCC([C@@H](O)c3nccn3C)CC2)c1 89904594 IORWHUMIWBMVIQ-YCRPNKLZSA-N 416.522 2.060 0 40 HEAB CC(C)[C@@H](O)C1(CNS(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)CC1 95463063 SMBIISXQLRXLKY-CQSZACIVSA-N 408.442 2.054 0 40 HEAB CCN(CC)C(=O)[C@@H]1CCC[C@@H](NCc2cccc3c2OCO3)CN(C)C(=O)C1 96113425 NZXQNKCTJRLPHP-SJLPKXTDSA-N 403.523 2.391 0 40 HEAB biogenic,in-vitro COc1ccc(CC(=O)N2CC[C@]3(C2)CN(c2cccc(F)c2)C(=O)CN3C)cc1 96237950 UWBJVIKCALXNFK-QHCPKHFHSA-N 411.477 2.327 0 40 HEAB O=c1c(CN2CCOCC2)coc(O)c1CN1CCN(c2cccc(Cl)c2)CC1 101374209 YRMTVFPEPNRCBW-UHFFFAOYSA-N 419.909 2.153 0 40 HEAB CCn1nc(C)c(CNc2c(N3CCN(c4ccc(F)cc4)CC3)c(=O)c2=O)c1C 101690758 DUSFXXMCVQBCIO-UHFFFAOYSA-N 411.481 2.194 0 40 HEAB CS[C@@H]1CC[C@H](N(C)CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 107064364 ANJNLPORIAPWFC-FUHWJXTLSA-N 414.593 2.302 0 40 HEAB O=C(NC[C@@H]1CN(C(=O)Nc2ccccc2)[C@H]2CCN1C2)c1cccc2c1OCO2 108367195 JWMJBBYVGYXCEH-DLBZAZTESA-N 408.458 2.136 0 40 HEAB CCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(C)=O)s2)cc1Cl 223934429 MTZNIPQIPZZPBW-UHFFFAOYSA-N 404.857 2.127 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCCOc1ccc(C)c(C)c1)O2 260844166 GECWYKCBWNMCRD-HXUWFJFHSA-N 418.515 2.334 0 40 HEAB COc1ccc(-c2nnc3n(c2=O)CC[C@@]32CCN(C(=O)Cc3cccs3)C2)cc1 306126262 DRANZVHWBCVXLA-JOCHJYFZSA-N 422.510 2.492 0 40 HEAB Cn1nccc1C(=O)N1C[C@@H]2c3cc(-c4ccc(F)nc4)ccc3S(=O)(=O)[C@@H]2C1 306127637 GDYQLPGMYWLGBC-CRAIPNDOSA-N 412.446 2.017 0 40 HEAB Cc1ccc(N2CCO[C@]3(C2)C(=O)N(CC2CCOCC2)C[C@@H]3c2ccccc2)nn1 306133638 MRWVHRHPQRWJDE-QPPBQGQZSA-N 422.529 2.413 0 40 HEAB C[C@H](C(=O)OCC(=O)Nc1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408669473 WEELIJINQNDEBW-PRNVEUERSA-N 402.834 2.017 0 40 HEAB COC(=O)c1ccc(C)c(NC(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)c1 408926492 YFORVMAXJMJWDI-UHFFFAOYSA-N 406.460 2.195 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)N[C@H](C)c2noc(-c3ccc(Cl)cc3)n2)co1 534415649 KZAHTBZDEDAEKO-SECBINFHSA-N 410.839 2.382 0 40 HEAB Cc1ccc(OCC(=O)N2CCN(c3nc(C(F)(F)F)nc4[nH]cnc34)CC2)cc1 574389453 UIJUNYFWLFKZKZ-UHFFFAOYSA-N 420.395 2.408 0 40 HEAB O=C(NC[C@@H]1CCC2(CCN(c3cnccn3)CC2)CO1)c1nnsc1C1CC1 585101149 JBXNNJNIXKSBLN-HNNXBMFYSA-N 414.535 2.401 0 40 HEAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)N[C@@H]3CN(Cc4ccccc4)CC[C@@H]3C)ccc21 1648203034 RJUIKYXQYZPWQX-OXJNMPFZSA-N 420.513 2.350 0 40 HEAB Cn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1C(F)(F)F 3414066 FXUXNJXYAOPRDI-UHFFFAOYSA-N 417.369 2.046 0 40 HEAB COc1ccccc1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3619357 KGFNXIVUCIXGIL-UHFFFAOYSA-N 418.471 2.275 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccn3)c(=O)n2[C@H]1c1ccccc1 4619067 ISJRCLNJWNXODJ-UMEYKSNOSA-N 405.479 2.193 0 40 HEAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)CCCC(=O)NCc1cccc(OC)c1 4704343 VMNNSTLWPDPQOW-HXUWFJFHSA-N 412.486 2.382 0 40 HEAB Cn1nc(C(=O)OCC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2c1=O 5416235 HWZZGAHFEPXBKI-UHFFFAOYSA-N 421.453 2.344 0 40 HEAB O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NC[C@H]1CCCO1 7387881 VRRNQSANVCSQPH-SECBINFHSA-N 414.459 2.456 0 40 HEAB COc1cc(OC)cc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)c1 7433942 NHANSIWHDHVKQT-UHFFFAOYSA-N 404.394 2.097 0 40 HEAB Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(C)c(C)c3)CC2=O)cc1 8038464 LAHGDWBYCOUKFM-GOSISDBHSA-N 423.469 2.287 0 40 HEAB Cc1nc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)c2c(C)c(C)sc2n1 8230867 KXMAYBFSDTYCRM-UHFFFAOYSA-N 417.516 2.359 0 40 HEAB O=C(COc1ccc(F)cc1Cl)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 8344226 DKBGMJUEZWOMQL-KGLIPLIRSA-N 405.875 2.053 0 40 HEAB Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1nccs1 8941934 PYUDEOBVQHKNST-UHFFFAOYSA-N 412.427 2.317 0 40 HEAB O=C(NC(=S)NNS(=O)(=O)c1ccc(Br)cc1)C1CCCCC1 9372976 CTMJNNNBGXEBFB-UHFFFAOYSA-N 420.354 2.213 0 40 HEAB CCOC(=O)[C@@H](C(=O)CN1CCN(c2cccc(OC)c2)CC1)c1nc(C)cs1 9589152 KKDKFEZPGQPCRL-IBGZPJMESA-N 417.531 2.498 0 40 HEAB CN(C)Cc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 9917067 AWUWWJVDWXCUDW-UHFFFAOYSA-N 415.559 2.465 0 40 HEAB O=C(CNC(=O)COc1ccccc1)NCc1ccc(C(=O)N2CCCCC2)cc1 10460916 MWXGMBYZUUENEG-UHFFFAOYSA-N 409.486 2.124 0 40 HEAB CCOc1ccc(N2C(=O)CN(c3ccc(C)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 11903778 URDGEYUCAAFQKK-WOJBJXKFSA-N 400.500 2.413 0 40 HEAB COc1ccc2c(c1)OC1(CCN(S(=O)(=O)c3ccc(C)cc3)CC1)CNC2=O 12233659 SPCITXSYSVYMES-UHFFFAOYSA-N 416.499 2.349 0 40 HEAB COc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(Cc4ccco4)C[C@]34C=C[C@H]2O4)c(OC)c1 12893515 NXAYTYPSBKIVNE-WGQQHEPDSA-N 410.426 2.218 0 40 HEAB CCOC(=O)COc1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1OC 13208636 JGUDTDWJFDHOCZ-WOJGMQOQSA-N 410.451 2.407 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2cccnc2)cc1Cl 16678370 GVAUZRIHRXAUPX-UHFFFAOYSA-N 411.911 2.461 0 40 HEAB COC(=O)c1cc(OCC(=O)Nc2cccc3nsnc23)cc(C(=O)OC)c1 19077886 CIVMSLWFCDRFIV-UHFFFAOYSA-N 401.400 2.282 0 40 HEAB CC(=O)N1CCc2c(nc([C@@H]3CCCN3C(=O)[C@H](C)Oc3ccc(C)cc3)[nH]c2=O)C1 19210877 MMOXUEXSYGXIQB-YWZLYKJASA-N 424.501 2.114 0 40 HEAB CCN1CCN([C@H](c2cc(OC)ccc2OC)c2nnnn2Cc2ccccc2)CC1 19366848 CZOUEQNBXDRLCE-JOCHJYFZSA-N 422.533 2.466 0 40 HEAB COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1ccc(F)cc1 19680833 UTSQWOCQWKMGJH-UHFFFAOYSA-N 407.438 2.440 0 40 HEAB CNC(=O)c1sc2ncccc2c1[C@H]1CCN(S(=O)(=O)c2c(C)n[nH]c2C)C1 19702509 BYWKSYSGNWAPHH-LBPRGKRZSA-N 419.532 2.174 0 40 HEAB CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)CC1 20061448 HUKFRHHCVTUWBL-UHFFFAOYSA-N 408.520 2.195 0 40 HEAB C[C@@H]1Cc2cc(C(=O)N3CCOCC3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449669 SRVXZKLDNJEASR-CQSZACIVSA-N 404.463 2.438 0 40 HEAB COc1cc(N2C[C@H](C(=O)NCc3cn4ccccc4n3)CC2=O)cc(OC)c1OC 23082799 RBSVQQWEJJNAGT-CQSZACIVSA-N 424.457 2.029 0 40 HEAB O=C1C(=O)N(CN2CCN(C/C=C/c3ccccc3)CC2)c2cc3c(cc21)OCCO3 23256906 LCZYXGJHCJGONU-QPJJXVBHSA-N 419.481 2.276 0 40 HEAB COc1ccc(OCCN2CCN(C(=O)Cc3ccc(NC(C)=O)cc3)CC2)cc1 23641267 DYZCBAXFOSULDL-UHFFFAOYSA-N 411.502 2.419 0 40 HEAB CS(=O)(=O)N1CCN(C(=O)NCCC(c2ccccc2)c2ccccc2)CC1 24626225 FMEBFODIGHYZLM-UHFFFAOYSA-N 401.532 2.495 0 40 HEAB Cc1ccc(C)c([C@@H](C)NC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)c1 32731514 YEVCCADMITZXKX-MRXNPFEDSA-N 417.531 2.278 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)NC1CCCC1 36190902 ANFMOKCYCXQRNP-UHFFFAOYSA-N 419.469 2.071 0 40 HEAB Cc1ccc2nc(COc3cccc(C(=O)N(C)[C@H]4CCS(=O)(=O)C4)c3)cn2c1 40039984 HIUMSCQPPJUEFE-SFHVURJKSA-N 413.499 2.481 0 40 HEAB CCN(CC(=O)N(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1 40160610 UYPDLUXZMXYBOE-UHFFFAOYSA-N 421.501 2.047 0 40 HEAB CC1(C)CS(=O)(=O)N(c2cccc(C(=O)Nc3ccc(C(=O)O)c(O)c3)c2)C1=O 41182011 KJDVYGSGYJFYKA-UHFFFAOYSA-N 418.427 2.045 0 40 HEAB CCS(=O)(=O)c1ccccc1NC(=O)NCc1cccnc1N1CCOCC1 44325042 FLFSDAHPPGTICK-UHFFFAOYSA-N 404.492 2.034 0 40 HEAB COc1ccc(S(=O)(=O)N(CCN(C)C)Cc2ccc(C)o2)cc1NC(C)=O 48303106 BPABNZLPWCSXEZ-UHFFFAOYSA-N 409.508 2.308 0 40 HEAB CNC(=O)CSc1cnn(CC(=O)Nc2ccc(F)cc2Cl)c(=O)c1Cl 49401125 RNSJFEHHEBYPGU-UHFFFAOYSA-N 419.265 2.166 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1ccc3c(c1)OCO3)O2 64988382 NKWRXIWKKLPYPA-QGZVFWFLSA-N 404.444 2.280 0 40 HEAB COc1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)cc1OC 71850186 AGYZJIPPHWXLAZ-AWEZNQCLSA-N 410.517 2.235 0 40 HEAB Cc1csc2ncc(C(=O)N3CCC[C@@H](C(=O)NC4CCCCC4)C3)c(=O)n12 95463681 DMJCQRIRILEUQD-CQSZACIVSA-N 402.520 2.366 0 40 HEAB O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)Nc1ccc(N2CCCC2=O)cc1 97160117 PAYKIUOXRDQOAK-GJYPPUQNSA-N 402.520 2.478 0 40 HEAB COc1ccc(S(=O)(=O)Nc2cnc(N3CCCCC3)nc2N(C)C)cc1OC 224344770 GMVBUOJHOPFYKH-UHFFFAOYSA-N 421.523 2.351 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1 224717940 MGQRLRMHQZUFBH-CYBMUJFWSA-N 405.476 2.447 0 40 HEAB CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@@H]1CCCN(C(=O)c2nccn2C)C1 257242557 IDCLURJBKOCMEG-QGZVFWFLSA-N 406.490 2.435 0 40 HEAB CN([C@H](C(=O)N1CCN(c2ccccc2F)CC1)c1ccccc1)S(C)(=O)=O 260761182 FSKNYAIQXMMSCG-IBGZPJMESA-N 405.495 2.107 0 40 HEAB CCOc1ccc(N([C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)S(C)(=O)=O)cc1 408608573 OCAFNZJEHCSDAY-AWEZNQCLSA-N 417.487 2.225 0 40 HEAB COC[C@H](C)NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1 408630394 TUOFQIDCCOZLGQ-HNNXBMFYSA-N 422.503 2.050 0 40 HEAB CCN1CCN(c2ccc(-c3noc(Cc4nc5ncccn5n4)n3)cc2F)CC1 545662173 QJPOGCJUYHEQBB-UHFFFAOYSA-N 408.441 2.046 0 40 HEAB CS(=O)(=O)C1CN(C(=O)Nc2nnc(-c3cccc(OC(F)(F)F)c3)s2)C1 1671718383 UHKRDPHSHTXHRF-UHFFFAOYSA-N 422.410 2.364 0 40 HEAB COc1ccc(C(=O)OCc2cn(C[C@H]3CC(=O)N(Cc4ccccc4)C3)nn2)cn1 1889077136 PHMXRBQBLPREPA-KRWDZBQOSA-N 421.457 2.087 0 40 HEAB CCOc1ccc(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)cc1 932533 TVPFOHKHFBGVOI-UHFFFAOYSA-N 416.503 2.388 0 40 HEAB C[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1cccc(Br)c1)C(=O)O 2117314 FALTYPKSKKRQLF-AHEVQNHNSA-N 407.220 2.402 0 40 HEAB Cc1ccc(SCCC(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 3486969 CJHSURCPOZGRFK-UHFFFAOYSA-N 408.501 2.307 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CSCC(=O)N(CC)CC)c1C 4144133 PXYJJPYIYVZWIY-UHFFFAOYSA-N 412.508 2.136 0 40 HEAB CC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3cccc(F)c3)c(=O)n12 4317151 ITXLBQUSDSNACF-LVEIEBIPSA-N 408.454 2.414 0 40 HEAB O=C(Cc1ccccc1)N1CCN([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1 4785226 BYGXSOIKRSJCRS-IBGZPJMESA-N 411.889 2.359 0 40 HEAB Cc1ccc(Cn2c(N3CCc4ccccc4C3)nc3c2c(=O)n(C)c(=O)n3C)cc1 4818600 MJYSBHSHRZMEOC-UHFFFAOYSA-N 415.497 2.353 0 40 HEAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C 6033792 NHZIVUHIWRQRSQ-CQSZACIVSA-N 403.442 2.300 0 40 HEAB Cc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 8090143 QQAXHFYWCDABRO-UHFFFAOYSA-N 416.499 2.303 0 40 HEAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1 8740071 DNPLFIZIWSCIOS-RTBURBONSA-N 424.453 2.215 0 40 HEAB biogenic O=C(NCc1cccnc1)C(=O)N[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc21 9060865 FUXMILFNFIZTKW-FQEVSTJZSA-N 400.438 2.102 0 40 HEAB CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1nc(C)cs1 9305391 PGTZLNOLXHPSEB-UHFFFAOYSA-N 406.493 2.317 0 40 HEAB COc1ccc([C@H]2CCCN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)c(OC)c1 9366348 KQHKPHOYKPJSPR-MRXNPFEDSA-N 401.463 2.232 0 40 HEAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3c(C)nn(C)c3C)CC2)c(C)c1 10042891 MHCQUYKKLWXCTL-UHFFFAOYSA-N 418.563 2.038 0 40 HEAB Cn1c(=O)c2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)ccnc2n(C)c1=O 10217036 UIEGPDICCRENRI-UHFFFAOYSA-N 424.404 2.382 0 40 HEAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCCCN1CCCC1)S(C)(=O)=O 10450163 ZNCBOGOFLXIIAH-CQSZACIVSA-N 417.959 2.105 0 40 HEAB C[C@H](c1ccccn1)N(CCCO)S(=O)(=O)c1ccc2c(c1)NC(=O)C(C)(C)O2 12148074 DSUKKCZAZIALAS-CQSZACIVSA-N 419.503 2.325 0 40 HEAB Cc1ccc(Cl)cc1NC(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O 12933667 UCDLOSKDZFXOIQ-UHFFFAOYSA-N 409.895 2.233 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)NCCNC(=O)c3ccc(Cl)cc3)CC2=O)c1 13019664 HNFXRYQHHOKLOX-HNNXBMFYSA-N 415.877 2.248 0 40 HEAB CCOc1ccc(S(=O)(=O)NCC(=O)N2CCO[C@H](c3ccccc3)C2)cc1F 16847586 UUJZGEPYCXEHEI-IBGZPJMESA-N 422.478 2.103 0 40 HEAB C[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H]1c1nn(CCO)cc1-c1ccnc(N2CCCC2)n1 19463291 LLGHVNXKGAKKAO-JTDSTZFVSA-N 410.522 2.252 0 40 HEAB COc1ccccc1OCC(=O)N1CCC(c2nc(C)c3c(n2)N(C)C(=O)CC3)CC1 19739492 BVTYKZPXTQROOW-UHFFFAOYSA-N 424.501 2.488 0 40 HEAB CCN(CC)S(=O)(=O)N1CCC[C@H]1c1cc(C(F)(F)F)c2c(N)n[nH]c2n1 19742555 RLUCXHAWWZTLOM-NSHDSACASA-N 406.434 2.282 0 40 HEAB COc1ccc(CCN2C[C@@H](C(=O)N=c3[nH]c4ccccc4[nH]3)CC2=O)cc1OC 20728051 LVGAKASQKVXUSI-HNNXBMFYSA-N 408.458 2.032 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)COC)cc1 22247827 VAZUQVKCRSXEAK-JXFKEZNVSA-N 420.531 2.126 0 40 HEAB COc1cc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)ccc1I 27530682 PJUBLJFYWNFKJR-UWVGGRQHSA-N 411.261 2.098 0 40 HEAB Cc1cc(N2CCN(C(=O)[C@H](C)NC(=O)c3cccs3)CC2)nc(C(C)C)n1 28681428 MASKCDMHEAIEME-HNNXBMFYSA-N 401.536 2.437 0 40 HEAB NC(=O)[C@@H]1CCCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)C1 33012150 IJMVZSWGTRZQNR-CQSZACIVSA-N 415.563 2.104 0 40 HEAB O=S(=O)(c1ccc(Br)s1)N1CCN(C[C@H]2CCCCO2)CC1 34887536 UKXBCORSVSVIPH-GFCCVEGCSA-N 409.371 2.386 0 40 HEAB NC(=O)COc1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Br)cc1 35684186 ISZSIRARAMZRDV-UHFFFAOYSA-N 416.235 2.146 0 40 HEAB COC(=O)C[C@@H](NC(=O)Cn1ccc(=O)c2ccccc21)c1ccc(OC)c(OC)c1 48299214 HVNWYQSMOVHTAN-QGZVFWFLSA-N 424.453 2.439 0 40 HEAB O=C(NCc1ccco1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1 56945284 LPCDTTWXQLZGTA-FQEVSTJZSA-N 422.485 2.169 0 40 HEAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)NCc1ccco1 57426709 HGXFZYPEGZUKAY-UHFFFAOYSA-N 413.430 2.322 0 40 HEAB CC(C)(NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1ccc2c(c1)OCO2 71792365 ZOHMRZIAYWQONQ-OWQGQXMQSA-N 405.520 2.492 0 40 HEAB Cn1nc(C(=O)N2CCCC[C@@H]2c2nc(N)ncc2-c2ccccc2F)ccc1=O 72377171 KODFZJSNERRWMF-QGZVFWFLSA-N 408.437 2.326 0 40 HEAB FC(F)(F)c1ccc(-n2nnnc2CN2CCN(c3ccc(Cl)nn3)CC2)cc1 84393057 RYNQHIODWHZZSY-UHFFFAOYSA-N 424.818 2.447 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCC1=CCCCC1 225100108 IVCWPATXXBGCMP-UHFFFAOYSA-N 422.547 2.265 0 40 HEAB O=C1N[C@]2(C[C@H]3CC[C@H]2C[C@@H]3C(=O)NCC(=O)N2CCCCC2)Oc2ccccc21 247743233 PHZVZVUURISLLM-RBJIPABNSA-N 411.502 2.070 0 40 HEAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCO[C@@H](c2ccc(Nc3ccccn3)cn2)C1 257254080 KBMGIHAOJLSKBW-QGZVFWFLSA-N 414.491 2.322 0 40 HEAB CN(Cc1cccc(CN2CCOCC2)c1)C[C@]1(O)CCN(c2ccc(F)cn2)C1 257342593 ZPJODAOYNDBMBD-HSZRJFAPSA-N 414.525 2.126 0 40 HEAB O=C(c1cc(-c2cccnc2)on1)N1CCC(n2nnc3ccsc3c2=O)CC1 390829395 DYDOMKNJOXLVMY-UHFFFAOYSA-N 408.443 2.380 0 40 HEAB CCN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)CC1 408533961 RNTHQPAXCVGWLX-UHFFFAOYSA-N 421.494 2.169 0 40 HEAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)CCc2ccccc2)cc1 408595881 VWGIZAHKCRICQP-QGZVFWFLSA-N 420.531 2.128 0 40 HEAB CC(=O)Nc1cccc(-n2ncc3c(O)nc(Nc4ccc(CCO)cc4)nc32)c1 585139450 XAHVPUNDUKLUPD-UHFFFAOYSA-N 404.430 2.758 0 40 HEAB Cn1cnc([C@@H]2C[C@@]3(CCCN(CC4CC4)C3=O)CN2C(=O)Cc2ccccn2)c1 1565544727 OTTPUODNRVIYHN-REWPJTCUSA-N 407.518 2.350 0 40 HEAB C[C@@H]1CN(C(=O)CN2CCc3nc4ncc(Br)cc4cc3C2)C[C@@H](C)O1 2298051639 NYVMWRXEUPXCKN-CHWSQXEVSA-N 419.323 2.386 0 40 HEAB COc1cccc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c1 849940 QHNQJLJYQYYCSA-UHFFFAOYSA-N 414.458 2.319 0 40 HEAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCCc2ccc(F)cc2)c1OC 2624857 KXBPQBOUNHKYLH-VMPITWQZSA-N 409.435 2.462 0 40 HEAB Nn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1cccs1 2653377 BNYKPFOTXUYGMT-UHFFFAOYSA-N 416.532 2.288 0 40 HEAB CCCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1 4505295 WNJIYAIMIVXPKN-CYBMUJFWSA-N 410.355 2.427 0 40 HEAB Cc1cccc(C)c1NC(=O)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1ccccc1 4569129 PFWBOUWZMDEXSH-KRWDZBQOSA-N 415.515 2.211 0 40 HEAB Cc1cc(C)cc(N([C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)S(C)(=O)=O)c1 4938160 JDOKXIRPEKDFLI-HNNXBMFYSA-N 401.488 2.443 0 40 HEAB COc1ccccc1NC(=O)CN1N=N[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 4992465 SWZGJZOFSOIGSX-IAGOWNOFSA-N 413.821 2.281 0 40 HEAB Cc1cc(C)cc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(F)cc3)c2=O)c1 5031986 NMKCTDZDECAGCV-UHFFFAOYSA-N 406.421 2.431 0 40 HEAB Cn1cnc2c1c(=O)n(CCCSc1ccc(Br)cc1)c(=O)n2C 6371270 XRFSPLJCGHZOSO-UHFFFAOYSA-N 409.309 2.379 0 40 HEAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O)c1cccs1 6589487 DVNHAKHOHZUUOL-JEOXALJRSA-N 401.444 2.121 0 40 HEAB CC1(C)Cc2c(sc3c2c(=O)n(CC(=O)O)c(=O)n3Cc2ccccc2F)CO1 6756563 XIONCLOATKRTLU-UHFFFAOYSA-N 418.446 2.348 0 40 HEAB O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NC1CC1 6803086 GIZAYTXZKBICSJ-UHFFFAOYSA-N 405.433 2.443 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)COc3ccccc32)c1 7768972 MHFKMBCATXBWKQ-UHFFFAOYSA-N 417.487 2.081 0 40 HEAB COc1cc(OC)c(NC(=O)Cn2nnn(-c3ccccc3Cl)c2=O)cc1Cl 10198627 PSQKEGRPYMRUKL-UHFFFAOYSA-N 424.244 2.392 0 40 HEAB O=S(=O)(NCc1nnnn1-c1cccc(F)c1)c1ccc(Br)cc1 10594563 WYVXMHQMDQIRTF-UHFFFAOYSA-N 412.244 2.042 0 40 HEAB CCOC(=O)c1csc(NC(=O)c2ccc(=O)n(Cc3cccc(F)c3)n2)n1 11781480 HDWRMSHGUAJDGI-UHFFFAOYSA-N 402.407 2.316 0 40 HEAB O=C(O)c1csc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1 12557286 OTSTVDJGSDKBEF-UHFFFAOYSA-N 416.502 2.032 0 40 HEAB CCN(c1ccc(OCC(=O)NCCCOC)cc1)S(=O)(=O)c1ccccc1 13584883 WEASDHXWOBOYGQ-UHFFFAOYSA-N 406.504 2.433 0 40 HEAB Cc1c(NC(=O)CCCn2cnc3c(C)cccc3c2=O)cccc1-n1cnnn1 14117035 CLUZLLRKPZCYDF-UHFFFAOYSA-N 403.446 2.408 0 40 HEAB CC[C@]1(c2ccccc2)NC(=O)N(CN2CCN(C(=O)OC(C)(C)C)CC2)C1=O 14197178 FLYAZUQHCGONHY-OAQYLSRUSA-N 402.495 2.354 0 40 HEAB COc1cc2nc([C@H](O)[C@H](O)c3nc4cc(OC)c(OC)cc4[nH]3)[nH]c2cc1OC 17861039 HFHQQAYSLVCELG-HDICACEKSA-N 414.418 2.241 0 40 HEAB CCCCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC4(CC3)OCCO4)C2=O)cc1 17946073 RQHKLVQPABFYRT-SFHVURJKSA-N 416.474 2.114 0 40 HEAB CCN1CCC2(CC1)NC(=O)N([C@H]1CCCN(C(=O)c3ccc(C)s3)C1)C2=O 19699797 RFFBJERQXQELTI-HNNXBMFYSA-N 404.536 2.067 0 40 HEAB CNc1nc([C@@H]2CCCN(C(C)=O)C2)nc2c1CCN(C(=O)c1oc(C)nc1C)C2 19708790 YEVZYVMLDASOBA-OAHLLOKOSA-N 412.494 2.048 0 40 HEAB COCC(=O)N1CCC[C@@H](c2nc(C)c3c(n2)N(Cc2cccc(OC)c2)C(=O)C3)C1 19744456 FTVGKRAFUQHIHQ-QGZVFWFLSA-N 424.501 2.235 0 40 HEAB CCc1n[nH]c(C(=O)N2CC[C@H](c3cc(C(=O)NCCO)c4ccccc4n3)C2)c1C 19762646 BBIZBXFABBRICS-HNNXBMFYSA-N 421.501 2.181 0 40 HEAB O=C(OCCN1CCOCC1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 20393784 AXKFBFHKUPUYQP-XMHGGMMESA-N 424.453 2.062 0 40 HEAB O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCCCN1CCOCC1 20533625 DTLGOPOUTZPAEJ-UHFFFAOYSA-N 420.893 2.152 0 40 HEAB Cc1ccccc1C(=O)N1CCC(C(=O)NCc2ccc(N3CCOCC3)nc2)CC1 22283163 FZTCBZDRWBECLW-UHFFFAOYSA-N 422.529 2.395 0 40 HEAB CC1(C)NC(=O)N(CCCC(=O)NCc2ccc(COCC(F)(F)F)cc2)C1=O 22283334 XYNDUVCDVSEDJM-UHFFFAOYSA-N 415.412 2.492 0 40 HEAB Cc1cc(NC(=O)CN2CCN(C[C@H](O)COc3ccccc3C(C)C)CC2)no1 24747705 GARFVTQMGCJEFK-SFHVURJKSA-N 416.522 2.102 0 40 HEAB Cn1ncc2c(N3CCN(c4ccccc4)CC3)nc(NCCCn3ccnc3)nc21 31809604 VDRXSHWFGYLRLM-UHFFFAOYSA-N 417.521 2.389 0 40 HEAB CS(=O)(=O)NC1CCN(CCC(=O)N[C@@H](c2ccccc2)c2cccs2)CC1 32870944 GDJRADQBBSWUPT-FQEVSTJZSA-N 421.588 2.357 0 40 HEAB C[C@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1 35268856 GJDIDMARLQIABW-DOTOQJQBSA-N 413.971 2.341 0 40 HEAB Cc1cc(NC(=O)CSCC(=O)N2CCCN(Cc3ccccc3)CC2)no1 36664464 QJQUDJNSQXDQHU-UHFFFAOYSA-N 402.520 2.389 0 40 HEAB CCOC(=O)C1=C(CN(C)Cc2ccc(OC(F)F)c(OC)c2)NC(=O)N[C@H]1C 58169415 AZAHREYQCIHJCR-NSHDSACASA-N 413.421 2.247 0 40 HEAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccc(C)cc32)cc1 64985782 VFGKLHIVIWABGT-FQEVSTJZSA-N 416.499 2.119 0 40 HEAB COc1ccc(CCNC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)cc1 72325422 BMKTXKALCAFOBA-FQEVSTJZSA-N 407.470 2.005 0 40 HEAB biogenic C[C@H](C(=O)NC1CCCCCC1)N1CC[C@@]2(CCC1=O)NC(=O)c1cccnc1N2 72326355 QQMCNCOSTKMNEW-IVZQSRNASA-N 413.522 2.173 0 40 HEAB CS[C@H]1CC[C@@H](N(C)CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 78947787 ANJNLPORIAPWFC-AEFFLSMTSA-N 414.593 2.302 0 40 HEAB CN1CCN(Cc2ccccc2)C[C@@H]1c1nnc2ccc(C(=O)N3CCCC3)cn12 96156629 YKCYLQGNZHABIU-HXUWFJFHSA-N 404.518 2.454 0 40 HEAB COc1ccc(S(=O)(=O)C2CN(C(=O)c3ccc(Cn4ccnc4)cc3)C2)cc1 96378093 SUUIQYZSNBZFTA-UHFFFAOYSA-N 411.483 2.238 0 40 HEAB CCOCCCNC(=O)[C@H]1C[C@@H]2CC[C@@H]1C[C@@]21NC(=O)c2ccc(OC)cc2O1 100181553 JYKQVIWDZWITPP-CAAIWKOSSA-N 402.491 2.493 0 40 HEAB COc1ccc(C(=O)NC[C@@]23C=C[C@H](O2)[C@H]2C(=O)N(c4ccccc4C)C(=O)[C@H]23)cc1 100569326 SULVGPFUVHLPQU-CMCWBKRRSA-N 418.449 2.247 0 40 HEAB Cn1c(CCNC(=O)[C@H]2CC(=O)N(c3n[nH]c4ccccc34)C2)nc2ccccc21 169772803 XRFCSTBDZKZHBP-AWEZNQCLSA-N 402.458 2.161 0 40 HEAB NC(=O)[C@@]1(c2ccccn2)CCCN(CC2(O)CCN(c3cccc(F)c3)CC2)C1 257287861 PRTYKLXOOCKKGL-QHCPKHFHSA-N 412.509 2.071 0 40 HEAB O=C(C1CC1)N1CC[C@]2(C1)CN(Cc1ccccn1)S(=O)(=O)c1ccccc1O2 306137928 RKEROZMGVBRBJP-NRFANRHFSA-N 413.499 2.046 0 40 HEAB C[C@H](NC(=O)CCSCCC(=O)N[C@H](C)[C@@H]1CCCOC1)[C@H]1CCCOC1 504949217 JKXGPJOULPUWEU-USTZCAOPSA-N 400.585 2.362 0 40 HEAB Cc1cccn2cc(CCN3C(=O)[C@@H](C(N)=O)[C@H]4C[C@@]3(C)Oc3ccccc34)nc12 524734688 CPERJCWNHKWAJZ-GEQKSPFYSA-N 404.470 2.411 0 40 HEAB Cc1nnc2c(N3CCN(C(=O)c4cc(Br)cs4)CC3)nccn12 575616411 KREYKUBGIMEANF-UHFFFAOYSA-N 407.297 2.219 0 40 HEAB CN(C)CCN1C[C@H](c2ccccc2)[C@@]2(CN(C(=O)Cc3ccccc3)CCO2)C1=O 585106627 CZFKQQCFUBGHDH-RDGATRHJSA-N 421.541 2.014 0 40 HEAB O=C(CCc1ccccc1)N1CC[C@](O)(CNCc2cccc(Cl)c2)[C@@H](O)C1 585285028 NFXHJZQARANCJX-UNMCSNQZSA-N 402.922 2.387 0 40 HEAB COc1cc(=O)n(C)cc1C(=O)N1CCC(c2nnc3ccc(C(C)(C)C)nn23)CC1 585581177 OAAQBCMIUUDPLM-UHFFFAOYSA-N 424.505 2.149 0 40 HEAB Cc1nccc(N2CCC3(CC2)OC(=O)N2CCN(C(=O)c4cccs4)C[C@@H]23)n1 1549163075 YLOMKBBFDQMYQL-MRXNPFEDSA-N 413.503 2.162 0 40 HEAB O=c1c2cc3c(=O)n(-c4ccc(F)cc4)c(=O)c3cc2c(=O)n1-c1ccc(F)cc1 826901 KONUTIKKGYLJIF-UHFFFAOYSA-N 404.328 2.169 0 40 HEAB C=C1c2cc3c(cc2C[C@@H]2N1C(=O)[C@@H](C)N1C(=O)c4ccccc4[C@]21O)OCCCO3 4090390 UXSPXGUJOHSEOX-QIAKTKIMSA-N 418.449 2.275 0 40 HEAB biogenic CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ccc3c(c2)OCO3)cc1 5060950 KENBBTFRZMYTDP-UHFFFAOYSA-N 406.460 2.463 0 40 HEAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)OCC(=O)c1ccccc1Cl 5366860 TYVGEKQKRKUZIQ-UHFFFAOYSA-N 406.847 2.195 0 40 HEAB COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2Cc2ccccc2)cc1 6178584 XMYNHZSZOMOREA-KRWDZBQOSA-N 411.483 2.430 0 40 HEAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1F 7755610 DEFMBEFZMLFVQP-JXMROGBWSA-N 404.463 2.176 0 40 HEAB C[C@@H](C(=O)NC1CCCC1)N1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O 8323996 LORZMKCOHAYKDL-ZSEKCTLFSA-N 401.463 2.062 0 40 HEAB O=C(NCC1(c2ccccc2)CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 8723464 ZVPOXGNGQHPOMI-UHFFFAOYSA-N 400.500 2.169 0 40 HEAB COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc1 8764374 SHDJQRGISIAXET-XDTJVVMOSA-N 420.421 2.349 0 40 HEAB CN(C)CCNC(=O)Cn1cc(S(=O)(=O)c2ccc(F)cc2)c2ccccc21 8865800 UKQAQZTYLORWJU-UHFFFAOYSA-N 403.479 2.291 0 40 HEAB Cc1cccc(NC(=O)CSc2nnc(-c3cc(-c4ccccc4)n[nH]3)n2N)n1 9108764 FRMVQKMHHDOSNN-UHFFFAOYSA-N 406.475 2.483 0 40 HEAB O=C(NCCNS(=O)(=O)c1ccc(Cl)c2nonc12)c1ccc2[nH]ccc2c1 12391396 CUVQCXQUGBPEJO-UHFFFAOYSA-N 419.850 2.066 0 40 HEAB CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccccc1OC 12527467 RPXUICPCBPUCQU-UHFFFAOYSA-N 419.503 2.400 0 40 HEAB COc1cccc(-n2ccnc2SCc2nc3ccccc3c(=O)n2CC(N)=O)c1 12576471 IDTCEWAFYVMMPD-UHFFFAOYSA-N 421.482 2.368 0 40 HEAB Cc1ccc(N2C[C@H](C(=O)Nc3cccc(S(=O)(=O)NC4CC4)c3)CC2=O)cc1 12824364 BLQDFKUINPKXPF-OAHLLOKOSA-N 413.499 2.427 0 40 HEAB CN(C)CCCSc1nc(-c2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C 13723826 NDENKGCHSQVRAA-UHFFFAOYSA-N 419.938 2.391 0 40 HEAB O=C(NC[C@H]1CCCO1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 14870397 FNNMWOGPFQRCGJ-CQSZACIVSA-N 418.471 2.167 0 40 HEAB Cc1cc(C)cc(OCCN(C)[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 15103117 GTVYBPPHFDFKEF-INIZCTEOSA-N 405.520 2.289 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nnnn2Cc2ccccc2)CC1 16447519 JSVZSGSXCMWQBX-AWEZNQCLSA-N 403.508 2.004 0 40 HEAB CNc1snc(C)c1C(=O)OCc1nc(N)nc(Nc2ccccc2OC)n1 16553502 UBORTVKLTIRIOS-UHFFFAOYSA-N 401.452 2.370 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc2c(c1)OCO2)C(=O)OC 20763567 OILDWJOAASVCNK-LWLIDHTLSA-N 414.462 2.383 0 40 HEAB biogenic CCc1nc2sc([C@@H](c3cccc(F)c3)N3CCN(C(C)=O)CC3)c(O)n2n1 22855112 PXYFFTKDTTVFKS-MRXNPFEDSA-N 403.483 2.451 0 40 HEAB CN1CCN(C(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)CC1 23423433 RJGPLXRNGIVIFD-UHFFFAOYSA-N 414.742 2.187 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N[C@H](C)c2ccccc2C)c1 24297011 UWUVNAHMTDOYHA-MRXNPFEDSA-N 405.520 2.065 0 40 HEAB Cc1nn(CC(=O)Nc2cc(C(N)=O)ccc2N2CCCCC2)c(=O)c2ccccc12 24756527 NRRKBNKXTFWYPY-UHFFFAOYSA-N 419.485 2.433 0 40 HEAB CCn1c(=O)c2ccccc2n2c(COc3ccc(C(=O)OC)cc3OC)nnc12 29373333 AIYVLGPWKDBIKL-UHFFFAOYSA-N 408.414 2.438 0 40 HEAB COc1ccccc1[C@H](NC(=O)CNC(=O)c1ccc(F)cc1F)c1nccn1C 32842412 OZLDZLQCUNTGRW-IBGZPJMESA-N 414.412 2.343 0 40 HEAB CCN(CC)[C@@H](CNC(=O)c1cccc(S(=O)(=O)NC)c1)Cc1ccccc1 37176751 PAUNORNXSMCTBB-LJQANCHMSA-N 403.548 2.278 0 40 HEAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](C(=O)NC2CCCCC2)CC(=O)N3)cc1 40399977 YRNSZTZAKMFUTP-HNNXBMFYSA-N 411.462 2.397 0 40 HEAB COc1ccccc1OCC(=O)N1CCN(c2ccc(-c3noc(C)n3)cn2)CC1 42380494 FAXMAUCLXKJTAL-UHFFFAOYSA-N 409.446 2.176 0 40 HEAB CCOc1cccc(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 44641005 VHHCVGNYYHTWNQ-UHFFFAOYSA-N 404.488 2.036 0 40 HEAB Cc1cnc2c(S(=O)(=O)N3CSC[C@@H]3C(=O)NCC(F)(F)F)cccc2c1 46814067 UEAYQIBLZWMFAC-GFCCVEGCSA-N 419.450 2.285 0 40 HEAB O=C(NCCN1CCN(c2ccc(F)cc2)CC1)[C@H]1CC(=O)N(c2ccccc2)C1 56997284 WKKKGFIHHQGZGC-SFHVURJKSA-N 410.493 2.117 0 40 HEAB COc1ccc(-c2cc(N3CCC[C@H](C(=O)NCC(OC)OC)C3)ncn2)cc1 77191876 RNFLUHQUAWMLHE-INIZCTEOSA-N 400.479 2.104 0 40 HEAB COc1cc(-c2c3c(=O)[nH]n(C(C)C)c3nc3[nH]c(=O)n(C)c23)cc(OC)c1OC 85412504 GWUGZINSGPRQPK-UHFFFAOYSA-N 413.434 2.178 0 40 HEAB COc1ccc(CCS(=O)(=O)NC[C@H](c2ccc3c(c2)CCO3)N(C)C)cc1 90607259 WCNZFGYMLKXDJL-HXUWFJFHSA-N 404.532 2.395 0 40 HEAB O=C(Cc1cc(F)c(F)cc1F)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 95473596 RKTHLTHLWZIAGP-UHFFFAOYSA-N 416.403 2.227 0 40 HEAB COCCn1cc(C(=O)Nc2cc(C)nn2[C@H]2CCS(=O)(=O)C2)c2ccccc21 95473916 WKGSNTKFFHDVQT-HNNXBMFYSA-N 416.503 2.405 0 40 HEAB CS(=O)(=O)Nc1c[nH]nc1[C@H]1CCCN(Cc2cn3cc(Cl)ccc3n2)C1 96000021 WOECBBSTVCBLHJ-LBPRGKRZSA-N 408.915 2.462 0 40 HEAB CN(C)c1nc(N2CCOCC2)nc2c1CCN(C(=O)c1ccc3[nH]ccc3c1)CC2 96254898 MZEUQHDKVXTTSN-UHFFFAOYSA-N 420.517 2.102 0 40 HEAB COc1ccc(C(=O)COc2coc(CN3CCSCC3)cc2=O)cc1OC 96802761 PRGYSPJAHFPMHD-UHFFFAOYSA-N 405.472 2.468 0 40 HEAB O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NCCc1ccc(F)c(Br)c1 107337291 SBGSVXFJKBEKEH-IYVPYFHTSA-N 421.266 2.054 0 40 HEAB C[C@@H](C(=O)NCc1nc(-c2ccccc2)no1)N(c1ccccc1F)S(C)(=O)=O 220321590 ATKVNUWCGDLFNV-ZDUSSCGKSA-N 418.450 2.347 0 40 HEAB C[C@]1(C2CCN(C(=O)CCCC(=O)O)CC2)CN(Cc2ccccc2)C(=O)CO1 257261999 LJPTVXKMHXVFIW-JOCHJYFZSA-N 402.491 2.298 0 40 HEAB CN1C(=O)CO[C@H]2CCN(Cc3ccc(C(C)(C)C)cc3OCC(=O)O)CC[C@@H]21 257265605 LZJRGHMKJYPUCA-ROUUACIJSA-N 404.507 2.269 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccccc2C(=O)OC)cc1C 408610416 UENXQYYYTZVEHD-AWEZNQCLSA-N 420.487 2.486 0 40 HEAB C[C@@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408659645 MLCCJZAKRVTDBU-UKTVDESPSA-N 402.834 2.017 0 40 HEAB C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCOc1ccc2c(c1)OCO2 524730504 LHWPCFFVLJFSSO-LYLBAIIYSA-N 410.426 2.020 0 40 HEAB biogenic CCc1oc(C(=O)N2CCC[C@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)cc1C 583621915 REVIDVJNPRJTMV-INIZCTEOSA-N 414.506 2.146 0 40 HEAB O=C(C[C@H]1NC(=O)c2ccccc21)Nc1ccc(Br)cc1-c1nn[nH]n1 1150215027 VXOZRBLQKIAXQK-CQSZACIVSA-N 413.235 2.443 0 40 HEAB Cc1nnc2ccc(N3CC(N(C)C(=O)COc4ccc(Cl)cc4Cl)C3)nn12 1565520838 UEXHWKBNNOEWRE-UHFFFAOYSA-N 421.288 2.466 0 40 HEAB Cc1noc(CC(=O)N2CC[C@@]3(CCc4nc(-c5ccccc5)cc(=O)n4CC3)C2)n1 1565555784 HMYWLGMUJZTDHR-HSZRJFAPSA-N 419.485 2.399 0 40 HEAB Cc1ncnc(C(=O)N2CCc3nc(C(=O)NCc4cccs4)n(C)c3CC2)c1C 1565556834 ZMJDGAPTUKZZPN-UHFFFAOYSA-N 424.530 2.059 0 40 HEAB Cc1noc(C)c1-c1ccc2c(c1)NC(=O)CN1CCN(C(=O)C3CC3)C[C@@H]1CO2 1772594634 RSUWSNOWCLQGAV-QGZVFWFLSA-N 410.474 2.212 0 40 HEAB COCCn1cnc2c(N3C[C@@H]4CN(Cc5sc(C)nc5C)C[C@@H]4C3)ncnc21 1888909668 AYWICOVBNGGMSI-IYBDPMFKSA-N 413.551 2.114 0 40 HEAB CCn1cnc2c(N3C[C@H]4CN(C(=O)c5cccc(N(C)C)c5)C[C@H]4C3)ncnc21 1888918252 NAPLAZGFOVZFKG-CALCHBBNSA-N 405.506 2.121 0 40 HEAB COc1cc([C@H]2c3cc4c(c(O)c3C[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 576064 JGGWNGRBXJWAOC-POJUEXTFSA-N 400.383 2.321 0 40 HEAB biogenic,in-vitro CCCc1c(OCc2cccn3c(=O)c(-c4nnn[nH]4)cnc23)ccc(C(C)=O)c1O 1492539 RVRGDCZGEKSIRW-UHFFFAOYSA-N 420.429 2.314 0 40 HEAB CC1(C)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1 2031567 WBGKWQHBNHJJPZ-ZQIBFWNESA-N 416.514 2.327 0 40 HEAB COCCn1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCCCCC1 4212473 JKZMDORIIDCZTQ-LJQANCHMSA-N 412.494 2.135 0 40 HEAB COc1cc(CNCCCSc2nnnn2C)cc(Br)c1OC 4993821 UTVYNADZRNSXBX-UHFFFAOYSA-N 402.318 2.262 0 40 HEAB COc1ccc(C[C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC 6580550 FQTBPVSTFUAPDV-OAQYLSRUSA-N 415.421 2.335 0 40 HEAB CCOc1cc(/C=N/NC(=O)CSc2nc(C)cc(C)n2)ccc1OCC(=O)O 6960969 RVJDGRJKGBCYPZ-AWQFTUOYSA-N 418.475 2.198 0 40 HEAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)c1 8041043 GEBQTAVBZCABLL-UHFFFAOYSA-N 412.414 2.465 0 40 HEAB COc1ccc(C(=O)OCC(=O)N2CCN(c3ccccc3F)CC2)cc1OC 8067807 XELGDXIGKYRFIS-UHFFFAOYSA-N 402.422 2.349 0 40 HEAB COc1ccc([C@@H](CNC(=O)CN2C(=O)CN(C)C2=O)c2c[nH]c3ccccc23)cc1 8068357 KVBKRQWYWDPQMK-GOSISDBHSA-N 420.469 2.319 0 40 HEAB COc1ccc(NC(=O)CN(C)C(=O)[C@@H]2CC(=O)N(Cc3ccc(C)cc3)C2)cc1 8313378 VRKBGUTUDSJUEK-GOSISDBHSA-N 409.486 2.449 0 40 HEAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C(C)=O)c3)CC2=O)cc1 8433786 OYEFHKAVXRGPNE-MRXNPFEDSA-N 410.426 2.433 0 40 HEAB COC(=O)C1CCN(C(=O)C2CCC(Cn3nnc4ccccc4c3=O)CC2)CC1 8991708 HZDREVINACGHQD-UHFFFAOYSA-N 412.490 2.010 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)/C=C/c3c(C)nn(C)c3C)CC2)cc1 10568258 KGXXROSYCKQBGK-MDZDMXLPSA-N 416.547 2.328 0 40 HEAB CC1CCN(c2nnc(SCC(=O)NC(=O)NC(C)C)n2Cc2ccco2)CC1 11374120 BCWZPIPQJVWJCN-UHFFFAOYSA-N 420.539 2.482 0 40 HEAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)Nc1cccc(C)c1C 11904078 XJVWLLBMSAQOPU-UHFFFAOYSA-N 408.501 2.479 0 40 HEAB C[C@@H](C(=O)NCc1ccc(F)cc1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2 12086562 OPBJAMRMROOGDD-NPMXOYFQSA-N 424.476 2.395 0 40 HEAB CCCCNc1nnc(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)s1 12615493 FKBPMTXNLWGAEX-UHFFFAOYSA-N 411.553 2.030 0 40 HEAB O=C(NCCc1ccc(O)cc1)C(=O)Nc1ccccc1C(=O)NCc1ccccn1 13690972 FMJWJDGRPKSIGK-UHFFFAOYSA-N 418.453 2.015 0 40 HEAB NS(=O)(=O)c1ccc(-n2c(S)nnc2-c2cncc(Br)c2)cc1 13721815 GTBIIFAFDZHUQN-UHFFFAOYSA-N 412.294 2.028 0 40 HEAB COC(=O)c1c2c(nc3c1c(-c1ccco1)nn3[C@H]1CCS(=O)(=O)C1)CCC2 16850639 HWIMCSCFGUJFEF-NSHDSACASA-N 401.444 2.326 0 40 HEAB CNC(=O)c1[nH]c(C2CCN(C(=O)[C@@H]3CCCO3)CC2)nc1-c1ccc(OC)cc1 19698865 MOXSKGCVEQMEQT-KRWDZBQOSA-N 412.490 2.330 0 40 HEAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N(C)C)cc2)cc1OC 20021437 AQYDMAATSQUEPQ-CQSZACIVSA-N 422.503 2.210 0 40 HEAB Cc1ccnc(NC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)c1 21893307 OMBGHPZLOUAPHN-UHFFFAOYSA-N 401.492 2.098 0 40 HEAB COc1ccccc1N(CC(=O)N[C@H](C)COc1ccc(C)cc1)S(C)(=O)=O 22362670 KEQCJZIQJPHJSR-MRXNPFEDSA-N 406.504 2.353 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C 22772899 RBOZRUJSIWXZAL-UHFFFAOYSA-N 413.474 2.147 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(F)cc2)N2CCN(C)CC2)cc1F 22796322 CCAVINRKRHCHOC-FQEVSTJZSA-N 416.472 2.317 0 40 HEAB COc1cc(CN2C[C@@H]3CCCN3C[C@H]2Cc2ccccc2)ccc1OCC(N)=O 22915906 SSBCTUJDIVAGGW-LEWJYISDSA-N 409.530 2.451 0 40 HEAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)NCc3cccc(Cl)c3)CC2)C1 22932805 PSJNBSTXHVDPQQ-QZTJIDSGSA-N 420.985 2.078 0 40 HEAB CS(=O)(=O)c1ccc(F)c(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)c1 23075496 WWNGUSNIAHAARE-UHFFFAOYSA-N 401.437 2.047 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN([C@@H](C)C(=O)N[C@@H](C)c3ccccc3)CC2)C1 23256650 VUTFVLIBGWZMHZ-WOZUAGRISA-N 414.594 2.374 0 40 HEAB CCCCn1c(CCC(=O)N[C@H](C)COC)nc2cc(S(=O)(=O)N(C)C)ccc21 27470049 IZRBROZZCREWFC-OAHLLOKOSA-N 424.567 2.170 0 40 HEAB O=S(=O)(c1ccc(S(=O)(=O)n2cnc3ccccc32)cc1)N1CCCCC1 35289652 WLSDJDNFIMWOHT-UHFFFAOYSA-N 405.501 2.448 0 40 HEAB Cc1nc(N2CCN(C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc(-n2ccnc2)n1 35598186 MADUVRNJOPDMLN-UHFFFAOYSA-N 421.461 2.096 0 40 HEAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CSc1nc(C)cc(C)n1 37104661 FUQXQOAIAPDFRO-UHFFFAOYSA-N 416.503 2.444 0 40 HEAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCc2ccccc21 38291621 RBDGWBRXPGDNFX-GZTJUZNOSA-N 411.527 2.194 0 40 HEAB COc1cccc(O[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 38755246 SOOXUTWNHNRYII-KRWDZBQOSA-N 418.515 2.304 0 40 HEAB COc1ccc(NC(=O)Cn2cccc(S(=O)(=O)N3CCCCCC3)c2=O)cc1 49409227 MLMFAKWGOXMZHT-UHFFFAOYSA-N 419.503 2.060 0 40 HEAB COc1cccc(NC(=O)[C@H](c2ccccc2)N2CCC(NS(C)(=O)=O)CC2)c1 54146227 NXAHOLHLDXMOOH-FQEVSTJZSA-N 417.531 2.389 0 40 HEAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(CC(C)C)c(=O)c3sccc32)cc1 57486087 AMMGQNBYIFMGSN-UHFFFAOYSA-N 415.471 2.306 0 40 HEAB CC(=O)Nc1ccc(NC(=O)Cn2nc3nc(Nc4ccccc4)ccn3c2=O)cc1 57507517 ZBQQETUDUQTWSP-UHFFFAOYSA-N 417.429 2.232 0 40 HEAB COc1cccc([C@@H](NC(=O)N2CCN(C[C@H]3CCCO3)CC2)c2nccn2C)c1 59291610 ZRPRQGJSHJZLTK-WOJBJXKFSA-N 413.522 2.024 0 40 HEAB CCS(=O)(=O)N(C)Cc1nc(C)c2c(n1)N(Cc1ccc(F)cc1)C(=O)CC2 72371013 FKZLYACGBAMFJT-UHFFFAOYSA-N 406.483 2.185 0 40 HEAB O=C(N[C@H]1CCS(=O)(=O)C1)C1(Cc2cc(-c3ccccc3F)no2)CCOCC1 72393544 PBWKWHUDPCYDDZ-AWEZNQCLSA-N 422.478 2.123 0 40 HEAB COCCC(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(Cc1cccs1)CC2 72399088 KGWQFBCASHBYSN-GOSISDBHSA-N 416.547 2.480 0 40 HEAB O[C@@H](COc1cccc2ccccc12)Cn1cnc2c(N3CCOCC3)ncnc21 89873255 QOLYGVCAZQDECA-QGZVFWFLSA-N 405.458 2.256 0 40 HEAB C[C@H](c1cccc(F)c1)N1CCN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)CC1 95406907 LNANPOUEVBDTCZ-MRXNPFEDSA-N 416.497 2.286 0 40 HEAB CCN1C(=O)[C@@H](NC(=O)C(=O)NCc2ccccc2)c2cc(Br)ccc21 101449258 GZUYWNPACDHKDU-INIZCTEOSA-N 416.275 2.289 0 40 HEAB Cc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1Cl 102631338 SSSQEOHCCBZFOS-YDOWWZDFSA-N 404.850 2.161 0 40 HEAB COc1cccc(N([C@H](C)C(=O)N2CCN(c3ccccc3)CC2)S(C)(=O)=O)c1 220160453 MXLUATSRUZDLHY-QGZVFWFLSA-N 417.531 2.199 0 40 HEAB COC(=O)c1cn(C(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)c2ccccc12 222608183 QVAUYVCNLLWMEU-UHFFFAOYSA-N 415.471 2.359 0 40 HEAB COCCNS(=O)(=O)c1ccc(OCC(=O)N(C)c2ccccc2)c(Cl)c1 222836378 GHTVKSZISSMMPA-UHFFFAOYSA-N 412.895 2.307 0 40 HEAB CC(C)(C)OC[C@H](O)CN1CCN(CCNC(=O)c2cccc3ccccc23)CC1 239578990 DDAFNHFXBJEMPI-HXUWFJFHSA-N 413.562 2.363 0 40 HEAB Cc1cc(C)cc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)OCC(=O)NC3CCCC3)[C@H]4C2=O)c1 245227109 ANIZHWPUKJCVAU-ZGDJDIHISA-N 424.497 2.192 0 40 HEAB O=C(Nc1ccccc1)c1nnc2n1C[C@@H]1CN(C(=O)Cc3cccs3)C[C@@H]1C2 306130584 JKFSZIKRTOBKQE-GJZGRUSLSA-N 407.499 2.465 0 40 HEAB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)N[C@@H](C)c3ccccc3)CC2=O)cc1 408652138 FKEVCSSGAGSPJU-MAUKXSAKSA-N 424.453 2.247 0 40 HEAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1 408662833 NSBLZPGKUXNKGQ-UHFFFAOYSA-N 424.409 2.031 0 40 HEAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2O[C@H](C)C(=O)O)C1=O 409230304 BUVRPMLCTZTXBO-VGWHCWDISA-N 409.416 2.145 0 40 HEAB Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)NCCc1ccccc1 409341398 AJDPDFMDNUJRMS-UHFFFAOYSA-N 409.515 2.447 0 40 HEAB CCC[C@H](C)N1C[C@H]2C(=O)NC3(CCN(C(=O)c4ccc5c(c4)CCO5)CC3)[C@H]2C1 585106285 NWQOTRXWLSEJKG-DBVUQKKJSA-N 411.546 2.463 0 40 HEAB O=C(c1cccc2[nH]ccc12)N1CCC(Cn2nc(-n3cccn3)ccc2=O)CC1 585502224 QLQZPMLJQHWCOA-UHFFFAOYSA-N 402.458 2.463 0 40 HEAB Cc1noc(C)c1CC(=O)N1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 1775972244 DZWIMXXAVVATFO-UHFFFAOYSA-N 423.399 2.029 0 40 HEAB CCc1nnc2ccc(N3C[C@@H]4CN(c5ccc(C(F)(F)F)nn5)C[C@@H]4C3)nn12 1888901243 GVHAENODQKDXTD-TXEJJXNPSA-N 404.400 2.068 0 40 HEAB O=C([C@H]1CN(c2nc3ccc(Br)cc3s2)CCO1)N1CCOCC1 1889148763 AYKPUEMQJQSNCD-CYBMUJFWSA-N 412.309 2.123 0 40 HEAB C[C@H](CCc1ccco1)NC(=O)CCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 4024358 BSFBQYMNFJWFFA-KURKYZTESA-N 411.502 2.305 0 40 HEAB biogenic COc1ccc(CNC(=O)CCC(=O)N2CCC(C(=O)N3CCCCC3)CC2)cc1 4782784 JTUDLWMOIQFPRJ-UHFFFAOYSA-N 415.534 2.343 0 40 HEAB CC(=O)Nc1ccc(NC(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 5201796 ODXJLIPPUMSZPO-MRXNPFEDSA-N 410.430 2.343 0 40 HEAB C[C@H]1Cc2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)ccc2N1S(C)(=O)=O 5701902 SAFISYJUSJFQBI-HNNXBMFYSA-N 415.515 2.486 0 40 HEAB CCOC(=O)c1ccc(N2C(=O)C[C@@H](Nc3ccc(C(=O)N(C)C)cc3)C2=O)cc1 7220375 DTRKCJYZEPPYQB-GOSISDBHSA-N 409.442 2.309 0 40 HEAB CCCNC(=O)[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 7627031 UBVBFKKONWXBFX-ZDUSSCGKSA-N 415.943 2.159 0 40 HEAB CCOC(=O)c1c(NC(=O)CSC(=S)N(C)C)sc(C(=O)N(C)C)c1C 7735656 BDVXINFYIVUPSP-UHFFFAOYSA-N 417.578 2.453 0 40 HEAB C[C@@H](OC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1)C(=O)NC(N)=O 11701366 FSMWHIQOKFWYTG-LLVKDONJSA-N 419.434 2.297 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccccc2F)n1 12711858 HMCDQCPXXYBIAL-UHFFFAOYSA-N 422.467 2.094 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(SCC(N)=O)s2)c1C 12884763 OCFZETKJJMNRCG-QMMMGPOBSA-N 414.534 2.211 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1Cc2cc(Cl)ccc2O1 15579066 JEGLRQVEYIHOAU-GOSISDBHSA-N 422.890 2.303 0 40 HEAB COC(=O)c1c(NC(=S)N2CCN(c3ncccn3)CC2)sc2c1CCC2 17082727 RZZGMCGWQODORX-UHFFFAOYSA-N 403.533 2.332 0 40 HEAB O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)[C@@H]1COc2ccccc2O1 17200705 QOEGBBPNIAIRCZ-IBGZPJMESA-N 422.489 2.163 0 40 HEAB COc1ccc2c(c1)CN(C(C)=O)C[C@@]1(CCCN(C(=O)c3cnn(C)c3)CC1)O2 19019632 JTIJEQBHWSGBJA-QFIPXVFZSA-N 412.490 2.235 0 40 HEAB COc1ccc(-c2ccnc3cc(C(=O)N[C@H](C)C(=O)c4nccn4C)nn23)cc1 19080833 COOMXLGYBLJPNS-CYBMUJFWSA-N 404.430 2.140 0 40 HEAB C[C@@H]1CN(c2nccc([C@@H]3CN(Cc4ccccc4)C[C@H]3C(=O)N(C)C)n2)C[C@@H](C)O1 19497721 BWSAXPSFDVMOGU-VURPSTOHSA-N 423.561 2.394 0 40 HEAB CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(Br)c(OC)c(OCC)c1 22300735 JRFNBRCCLZGDMU-VIFPVBQESA-N 417.256 2.247 0 40 HEAB Cc1ccccc1NC(=O)[C@H](C)N1CCN(CC(=O)N2C[C@@H](C)C[C@@H](C)C2)CC1 22929572 LSCKNPPOYGRNDN-NSHGMRRFSA-N 400.567 2.444 0 40 HEAB COC(=O)c1ccc(CNC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)cc1 23653983 RDJNBBRZGLXYPB-RCDICMHDSA-N 415.490 2.226 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1C 24992798 JKAOWCBIUKLOBT-UHFFFAOYSA-N 412.515 2.046 0 40 HEAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)NCc3ccco3)CC2)cc1 34857755 XJMPIHWJKFFLFZ-QGZVFWFLSA-N 419.547 2.416 0 40 HEAB CCN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)CC1 35240147 FDOWZSBIESHLKE-UHFFFAOYSA-N 417.531 2.339 0 40 HEAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2cccc(N3CCNC3=O)c2)cc1 40105291 UFAUCVWLRNXGJN-NRFANRHFSA-N 408.502 2.328 0 40 HEAB COc1ccc(CCNS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)cc1 44845869 KEGPUBYFGOAIBF-UHFFFAOYSA-N 404.488 2.352 0 40 HEAB Cc1ccc2c(=O)c(C(=O)Nc3ccc(Br)cc3)cn(CC(N)=O)c2n1 49002099 QFPZYHTXBCUHJA-UHFFFAOYSA-N 415.247 2.205 0 40 HEAB CN(Cc1ncc(C(=O)O)c(N2CCCCC2)n1)S(=O)(=O)c1ccc(F)cc1 49469271 RKMJUDLHJWLUBU-UHFFFAOYSA-N 408.455 2.125 0 40 HEAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21)NCc1ccco1 57473184 QQWCIQKSHZEBSL-UHFFFAOYSA-N 409.467 2.377 0 40 HEAB Cn1nc(C2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n(-c2ccccc2)c1=O 77146520 VZIXVNJAOMNAAR-FQEVSTJZSA-N 420.469 2.117 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3cccs3)C2=O)cc1 89984856 CRFIZAZWYNAVRK-LJQANCHMSA-N 401.444 2.331 0 40 HEAB COc1ccc(CCCNC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1OC 223356781 CPYABLUQGXLGDZ-UHFFFAOYSA-N 420.531 2.214 0 40 HEAB CN(C)S(=O)(=O)N(CC(=O)Nc1nnc(-c2ccccc2)s1)c1ccccc1 225221094 RUPAULBEEPNZDS-UHFFFAOYSA-N 417.516 2.457 0 40 HEAB COCCCNC(=O)CCc1nc(-c2ccc(I)cc2)no1 225837503 CDZBUVIRROQCSI-UHFFFAOYSA-N 415.231 2.427 0 40 HEAB C[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1nnc2ccc(-c3ccsc3)nn12 240122706 WHNWBNHQOVIBFA-NSHDSACASA-N 402.480 2.382 0 40 HEAB COc1ccccc1CNC(=O)C(=O)NC[C@](O)(c1ccsc1)c1cccs1 244909672 AQNBRVKKPKLNAL-FQEVSTJZSA-N 416.524 2.487 0 40 HEAB CCC(CC)NC(=O)[C@H]1CCc2nnc(C3CCN(C(=O)NC(C)C)CC3)n2C1 306130860 JRKBNFFZXQAIDX-INIZCTEOSA-N 404.559 2.443 0 40 HEAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3F)c(OC)c2)C1=O 408548263 FHSJRXKYONIZLV-CXUHLZMHSA-N 414.389 2.479 0 40 HEAB O=C(c1ccc(I)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 408621142 LEVBIEFXSVAUJK-CTTWBBHYSA-N 419.218 2.485 0 40 HEAB C[C@@H](C(=O)N1CCC[C@@H](n2ncc(N3CCC(O)CC3)cc2=O)C1)c1ccccc1 583621952 YJGBCTQTAAUDNY-IEBWSBKVSA-N 410.518 2.172 0 40 HEAB COC(=O)[C@@H]1C[C@@H](NC(C)=O)[C@H](c2ccccc2)N1C(=O)c1ccccc1C(=O)O 585262355 WMYGQBSFHABVIH-QYZOEREBSA-N 410.426 2.018 0 40 HEAB Cc1cc(Nc2cnccn2)nc([C@@H]2CCCCN2C(=O)/C=C/c2cnn(C)c2)n1 585291056 ITCRGPSCZGLEBS-LXXRFIIISA-N 404.478 2.819 0 40 HEAB CC(C)N(C)S(=O)(=O)c1ccc(CNC(=O)c2ncoc2[C@H]2CCCO2)cc1 1116078360 XNTXNKRWTWUSSR-MRXNPFEDSA-N 407.492 2.485 0 40 HEAB Cc1cccc(OC[C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)Cc2ccccc2F)c1 1597099513 LNHXLDNCRCVVQQ-DJPFJPOOSA-N 414.477 2.222 0 40 HEAB O=C(CCCn1c(O)nnc1O)N1CC[C@H](Cc2ccc(Br)cc2)C1 1637278749 MYCQLRSPHMSGBU-CYBMUJFWSA-N 409.284 2.323 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3ccccc3)C2)cc1 796773 AMPNJLWPFKEDJV-GOSISDBHSA-N 402.516 2.455 0 40 HEAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCc2ccccc21 3209947 MFSDVASIIRCWRU-UHFFFAOYSA-N 400.500 2.229 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NCc2ccco2)cc1 3239751 NLJJPUCGRDMEMV-FMIVXFBMSA-N 420.487 2.183 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)NCc1ccccc1 5068034 VQUAAKYIXCPTSB-MRXNPFEDSA-N 404.517 2.311 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2c(C)noc2C)NC(=O)N[C@@H]1c1cccs1 6083166 UZHKOTXOVBTFTI-OAHLLOKOSA-N 405.432 2.381 0 40 HEAB CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(N4CCOCC4)cc3)ccc21 7323325 TUJQFTCZZPZGQR-UHFFFAOYSA-N 401.488 2.233 0 40 HEAB COc1ccc(CCNC(=O)CCNc2nc(Cl)nc3[nH]cnc23)cc1OC 9049032 RTWQEGDDVODQKY-UHFFFAOYSA-N 404.858 2.184 0 40 HEAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)NCCCc1nc2ccccc2[nH]1 9756508 WUHIOFMZLGSEPT-UHFFFAOYSA-N 415.519 2.245 0 40 HEAB O=C(Nc1ccc(F)cc1)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F 12031337 OBEGELYJQSZLQE-CQSZACIVSA-N 415.439 2.178 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@@H]3CN(C(=O)CC(C)C)C[C@@H]32)cc1OC 12188190 ZRUKVWPEZCXWOF-WBVHZDCISA-N 410.536 2.361 0 40 HEAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O[C@H](C)C(=O)N(C)C1CCCCC1 12811178 DPWDQTVLBQBFRT-UONOGXRCSA-N 414.499 2.215 0 40 HEAB COc1ccccc1CCN1C(=O)N[C@@](NC(=O)c2ccccc2)(C(F)(F)F)C1=O 13555807 ZTKSNTVEFRUTSN-LJQANCHMSA-N 421.375 2.478 0 40 HEAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N[C@H](C)c1ccccc1Cl 14408605 CZSAKRZEDNYVFD-CYBMUJFWSA-N 404.898 2.378 0 40 HEAB Cc1cc(C)n2ncc(C(=O)N3CCC(c4ncccc4S(C)(=O)=O)CC3)c2n1 19116527 LOHSQJBFHLNINM-UHFFFAOYSA-N 413.503 2.164 0 40 HEAB Cc1cc(C(=O)Nc2ncc(-c3ccc(C)c(C)c3)n2C)c2c(=O)[nH]c(=O)n(C)c2n1 19662638 ABOOKKOUPHKRSD-UHFFFAOYSA-N 418.457 2.200 0 40 HEAB CNC(=O)c1cnc(C)nc1CCNC(=O)[C@@H](c1ccccc1)N1CCC(C)CC1 19697296 OAIAZZRIGYGRME-OAQYLSRUSA-N 409.534 2.277 0 40 HEAB CCS(=O)(=O)N(C)Cc1nc(C)c2c(n1)N(Cc1cccc(OC)c1)C(=O)CC2 19698662 NKSYZNBVOUNICP-UHFFFAOYSA-N 418.519 2.055 0 40 HEAB CNc1nc([C@@H]2CCCN(C)C2)nc2c1CCN(S(=O)(=O)c1ccccc1)C2 19708712 ACEMXKJWBCQOJY-OAHLLOKOSA-N 401.536 2.075 0 40 HEAB CCS(=O)(=O)N1CC[C@@H](c2nc(C)c3c(n2)N(Cc2ccccc2)C(=O)CC3)C1 19738911 WCCGBKDBDJMTSX-QGZVFWFLSA-N 414.531 2.403 0 40 HEAB O=C(NCCNC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)c1ccc2cc[nH]c2c1 20715967 CWKYKKPLTDLHNV-MRXNPFEDSA-N 408.433 2.206 0 40 HEAB Cn1c(=O)n(CCC(=O)NCc2nnc3ccc(C(F)(F)F)cn23)c2ccccc21 21479891 XXMXQEURNDFXOK-UHFFFAOYSA-N 418.379 2.108 0 40 HEAB CCOC(=O)N1CCN([C@H](c2cccnc2)c2c(O)cc(C)n(CC)c2=O)CC1 22697464 RHLJISSWWSTUQO-LJQANCHMSA-N 400.479 2.141 0 40 HEAB NC(=O)Cn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1C1CC1 23350379 OKFFSOXRGDSXQS-UHFFFAOYSA-N 415.397 2.270 0 40 HEAB CNc1snc(C)c1C(=O)OCC(=O)N1CCN(Cc2ccccc2F)CC1 29899225 RTGIMGOSYUPECO-UHFFFAOYSA-N 406.483 2.134 0 40 HEAB C[C@H](Sc1ncc(-c2ccc(Cl)cc2)o1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 32883825 RMTXRRFPYMVMRZ-VIFPVBQESA-N 420.878 2.338 0 40 HEAB C[C@@H](NC(=O)CCC(=O)N1CC(=O)Nc2ccccc21)c1ccc2c(c1)OCCO2 36751959 YNOSONUMINLGCU-CQSZACIVSA-N 409.442 2.401 0 40 HEAB CS(=O)(=O)N1CCC(NC(=O)c2ccccc2C(=O)c2ccc(F)cc2)CC1 40057847 AOGXFBAMAXHOTB-UHFFFAOYSA-N 404.463 2.211 0 40 HEAB NC(=O)c1c(SCC(=O)Nc2cc(F)ccc2F)sc2c(O)cc(=O)[nH]c12 40286569 GQVDHTOMEXVPKL-UHFFFAOYSA-N 411.411 2.403 0 40 HEAB CC(C)C(=O)N1CCC(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)CC1 45434019 XCFXZKPAMJEJCF-UHFFFAOYSA-N 407.820 2.284 0 40 HEAB COc1cccc([C@H](CNS(=O)(=O)c2ccc3c(c2)OCCCO3)N(C)C)c1 47032887 WMWNXBIFFYUQFZ-SFHVURJKSA-N 406.504 2.438 0 40 HEAB CCOC(=O)C1=C(CN2CCSCC2)NC(=O)N[C@H]1c1ccc(OCC)cc1 57415512 DVQGQJWUVQIRTG-SFHVURJKSA-N 405.520 2.305 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2cccc3c2OCCO3)c1 60161848 WCEBNWBJBUBXDH-UHFFFAOYSA-N 406.460 2.446 0 40 HEAB CC(C)(C)c1nc(CN2CCCN(S(=O)(=O)c3ccc(Cl)nc3)CC2)no1 79062511 JDPSBOXHTNUDDE-UHFFFAOYSA-N 413.931 2.312 0 40 HEAB CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)N1CCN(C[C@@H]2COCCO2)CC1 84241082 IOPISEZEXRJIEY-LJQANCHMSA-N 412.534 2.343 0 40 HEAB CCOC(=O)c1cc(NC(=O)c2cnc3c(c2)NC(=O)CO3)cc(C(=O)OCC)c1 95462471 ZGYQYHGAPZZXJI-UHFFFAOYSA-N 413.386 2.018 0 40 HEAB COc1ccc(N2CCC[C@H](C(=O)NCCc3ccc(OC)c(OC)c3)C2)nn1 95479135 KRYHABFZMHGHBU-INIZCTEOSA-N 400.479 2.078 0 40 HEAB COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(C)=O)N1c3c(ccc4cccnc34)C=C[C@H]21 96551381 BNEKGLIGCDLPSF-MLYOOKFZSA-N 405.454 2.046 0 40 HEAB CCOc1ccc(CNC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1OCC 219015663 NEKPRVCCHFBRMR-CALCHBBNSA-N 400.475 2.442 0 40 HEAB CC[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(c1cccc(OC)c1)S(C)(=O)=O 220621749 SMOYPRVUBLENMJ-KRWDZBQOSA-N 420.487 2.285 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@@H](C)c2ccccc2)cc1C(=O)N1CCOCC1 224034601 KHTXLYMPFCUVBV-MRXNPFEDSA-N 418.515 2.250 0 40 HEAB CCc1ncnc(O[C@@H]2CCN(C(=O)CNC(=O)OCc3ccccc3)C2)c1F 240122708 WHRALTUBZYAPOV-OAHLLOKOSA-N 402.426 2.084 0 40 HEAB c1ccc(Nc2ncnc3c2nnn3C[C@@H]2CN(Cc3cccnc3)CCO2)cc1 306128389 GZBNCPVHNSVQAQ-SFHVURJKSA-N 402.462 2.261 0 40 HEAB COCCN1CC[C@]2(CN(C(=O)c3ccco3)C[C@@H]2c2cn(C(C)C)cn2)C1=O 306137969 RLJLGMCEBUUHGG-IIBYNOLFSA-N 400.479 2.162 0 40 HEAB CC(C)c1ccc(S(=O)(=O)Nc2ccc(N[C@@H]3CS(=O)(=O)C[C@H]3O)cc2)cc1 575421521 IURXTLLSSMKAEV-RTBURBONSA-N 424.544 2.181 0 40 HEAB Cc1cc2c(cc1S(=O)(=O)NC(=O)c1cc(CC(C)C)no1)O[C@H](C)C(=O)N2 585271835 KMWLLACLCDJNKK-LLVKDONJSA-N 407.448 2.020 0 40 HEAB NC(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)c2cc(F)cc(F)c2)CCO1 585284745 VQBCYADFXHVUHS-FQEVSTJZSA-N 408.376 2.270 0 40 HEAB COC(CNC(=O)CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)OC 2974380 RDWCNCBLDCURAW-UHFFFAOYSA-N 423.491 2.083 0 40 HEAB COc1ccc(CNC(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)cc1OC 3461064 SCQSUIRYUNKODL-JOCHJYFZSA-N 411.458 2.096 0 40 HEAB CC[C@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 4161159 SLTIHYJXRAZZII-GFCCVEGCSA-N 403.508 2.164 0 40 HEAB Cc1cc(C)cc(NC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2ccccc2)c1 4568943 ZGBIGTQZQKRVMG-SFHVURJKSA-N 415.515 2.211 0 40 HEAB CC(C)n1nccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 5428658 MKAZGPRSSZUVBJ-UHFFFAOYSA-N 401.391 2.256 0 40 HEAB C[C@H](Sc1ccc(S(=O)(=O)N(C)C)cn1)C(=O)Nc1ccc2c(c1)OCO2 5635648 YNUODTDSIXFOKP-NSHDSACASA-N 409.489 2.180 0 40 HEAB O=C(COc1nncc2ccccc12)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 5937485 PIZJMKLUDNTGJV-UHFFFAOYSA-N 412.471 2.432 0 40 HEAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)Cn1nnc2ccccc2c1=O 7764018 UUSQAUAUBOJZDO-UHFFFAOYSA-N 410.459 2.342 0 40 HEAB NC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1 7770363 OUCHAKPCCGZHCD-NTCAYCPXSA-N 413.499 2.437 0 40 HEAB Cc1cc(=O)c(C(=O)Nc2ccc(-n3cnnn3)cc2)nn1-c1ccc(Cl)cc1 7783381 JKCRVLDFWMGEEU-UHFFFAOYSA-N 407.821 2.422 0 40 HEAB COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)NCc2ccncc2)cc1 8026656 UWJWBGOTZHNJMU-UHFFFAOYSA-N 411.483 2.499 0 40 HEAB Cc1c(Cl)cccc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O 8278217 YHFDLVBLKAABIY-UHFFFAOYSA-N 410.879 2.460 0 40 HEAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)N[C@@H]1CCCc2ccccc21 8327866 GRVVIBKLXCAXFJ-CZUORRHYSA-N 421.544 2.333 0 40 HEAB Nc1nncn1C(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1 8710351 SAZPRGXUEXMPSG-UHFFFAOYSA-N 422.264 2.112 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nc3c(s2)CCC3)cc1 8927620 AGBRJGQJPQGBQG-HNNXBMFYSA-N 407.517 2.432 0 40 HEAB CCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc1 9001578 YUCNSYSJRSXWHJ-UHFFFAOYSA-N 415.453 2.203 0 40 HEAB CN(C)CCNC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 10111616 GBQKMMDPJAKNRG-UHFFFAOYSA-N 402.731 2.091 0 40 HEAB Cn1nnnc1-c1cccc(NC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)c1 11336758 NVNRJYWRPBLVFQ-UHFFFAOYSA-N 403.446 2.232 0 40 HEAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cc(C)ccc1C 11858370 BIBIVJMLYDVPSR-UHFFFAOYSA-N 424.500 2.179 0 40 HEAB C[C@@H]1CCc2onc(C(=O)N3CCC(c4nnsc4S(C)(=O)=O)CC3)c2C1 12121424 WCOJXMMQZCUULR-SNVBAGLBSA-N 410.521 2.074 0 40 HEAB CCCn1ccnc1SCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12627464 AZCQWQSVTCMQBB-UHFFFAOYSA-N 422.576 2.059 0 40 HEAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)NCCSCc1ccccc1F 12694388 YQOJXQXQGHTGEF-UHFFFAOYSA-N 421.519 2.304 0 40 HEAB CCc1nn2c(=O)cc(CN3CCC(C(=O)N4CCCCCC4)CC3)nc2s1 12759812 WLJFPTHUAGCAIS-UHFFFAOYSA-N 403.552 2.328 0 40 HEAB CN1CCN(c2ccc(CNC(=O)NCc3ccc(OC(F)F)cc3)cn2)CC1 12984862 RJUKGMBGMREQAL-UHFFFAOYSA-N 405.449 2.434 0 40 HEAB COC(=O)c1ccccc1NC(=O)c1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1 15843005 FLYPLDIBCZSPPA-GFCCVEGCSA-N 402.428 2.038 0 40 HEAB COc1ccc(-c2cc(C(=O)NC3CC3)n[nH]2)cc1S(=O)(=O)N1CCCCC1 15860841 FHCRLAYVNPKKJI-UHFFFAOYSA-N 404.492 2.152 0 40 HEAB CC(=O)N1CCN(C(=O)CCc2csc(NC(=O)Nc3ccccc3)n2)CC1 16849000 YQRSYGYGBODPOA-UHFFFAOYSA-N 401.492 2.410 0 40 HEAB COc1ccc(CCC(=O)N2CC[C@H](c3nc(O)c4c(n3)CN(C(C)=O)CC4)C2)cc1 19019081 RAMZVFAPJJGPRL-KRWDZBQOSA-N 424.501 2.044 0 40 HEAB COc1ccc(-c2cnc(N(C)C)nc2[C@H]2CN(C(=O)c3c[nH]nc3C)CCO2)cc1 19692811 WBLRTLFCNYZLGJ-LJQANCHMSA-N 422.489 2.463 0 40 HEAB CN(Cc1nc([C@H]2CCCNC2)cc(N(C)C)n1)C(=O)COc1ccc(F)cc1 19710028 MGDAEPJOOVWUQG-HNNXBMFYSA-N 401.486 2.186 0 40 HEAB CNc1nc([C@@H]2CCCN(C(=O)c3cc(C4CC4)on3)C2)nc2c1CN(C(C)=O)CC2 19710582 WRCCSHYPFXUPKT-OAHLLOKOSA-N 424.505 2.308 0 40 HEAB CC(=O)NCC(=O)N1CC[C@@H](c2ncc(C(=O)Nc3ccc(Cl)cc3)c(C)n2)C1 19757981 PVLKLQQAXXNLGE-CQSZACIVSA-N 415.881 2.143 0 40 HEAB COc1ccc(NC(=O)Cn2ccn(-c3cccc(Cl)c3)c(=O)c2=O)c(OC)c1 20488832 ZOHSJLOMXMYLGC-UHFFFAOYSA-N 415.833 2.309 0 40 HEAB C[C@@H]1CCCc2sc3ncn4nc(C(=O)NCCCN5CCOCC5)nc4c3c21 20533364 KTIUOROGKQIHAB-CYBMUJFWSA-N 414.535 2.231 0 40 HEAB CCOC(=O)C1CCN(S(=O)(=O)c2cc(-c3ccc(=O)[nH]n3)cc(C)c2C)CC1 21718460 UOHSNGOUYYLCHI-UHFFFAOYSA-N 419.503 2.018 0 40 HEAB COc1ccc(CN2CCN(Cc3cccc(S(=O)(=O)N(C)C)c3)CC2)cc1F 22799850 SSJMHQZIMIHFCJ-UHFFFAOYSA-N 421.538 2.402 0 40 HEAB O=S(=O)(c1cccc(F)c1)N1CCN(Cc2nc(-c3ccccc3)no2)CC1 23817434 KSKYKAPMHHCHRB-UHFFFAOYSA-N 402.451 2.382 0 40 HEAB CS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 24051067 YZHYZZLJJZTGES-UHFFFAOYSA-N 414.936 2.254 0 40 HEAB CCOC(=O)N1CCN([C@@H](CNS(=O)(=O)c2ccccc2)c2ccccc2)CC1 25571418 FJIYYMIBJIPFHV-FQEVSTJZSA-N 417.531 2.480 0 40 HEAB C[C@@H](OC(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)c1ccc(NS(C)(=O)=O)cc1 32841144 LEJAGWFRQAEENC-GFCCVEGCSA-N 416.455 2.371 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)NC2CCN(C(=O)C(C)C)CC2)C(C)C)cc1 40070345 CZUFGZABMOAMMN-LJQANCHMSA-N 423.579 2.061 0 40 HEAB CN(C)C[C@@H](CNC(=O)Nc1ccc(S(C)(=O)=O)cc1)[C@H](O)c1ccccc1 43417385 BXIPUSUOOMGYIH-VQIMIIECSA-N 405.520 2.123 0 40 HEAB COc1ccccc1CN(C)C(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1 44904779 LUKBZMIHYDOAPN-UHFFFAOYSA-N 406.504 2.124 0 40 HEAB C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)Cc1noc(C(C)(C)C)n1 46172021 XWOXXTMVYNAMTA-LLVKDONJSA-N 409.464 2.080 0 40 HEAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)CCS(=O)(=O)C2CCCC2)cc1 48324342 MQZSNTFFBOOUPA-FQEVSTJZSA-N 408.564 2.232 0 40 HEAB COc1ccc(NC(=O)Cn2c(-c3ccccc3)nc(C)c(CCO)c2=O)c(OC)c1 67300156 HNOXODJLJGNFPX-UHFFFAOYSA-N 423.469 2.409 0 40 HEAB COc1ccc2c(c1)C(=O)N[C@@]1(CC2)CN(Cc2ccncc2C)C[C@@H]1C(=O)N(C)C 72334379 ICVAKJDQFHAPAW-QPPBQGQZSA-N 422.529 2.034 0 40 HEAB COc1ccccc1-c1ccc(=O)n([C@@H]2CCCN(C(=O)c3cnn(C)c3C)C2)n1 72335312 YZJOJNVOUWVKAD-MRXNPFEDSA-N 407.474 2.438 0 40 HEAB COc1ccccc1OCCc1cc([C@H]2CCN(C(=O)Cn3nc(C)nc3C)C2)n[nH]1 72371621 HCNQHGQAQPWHRJ-KRWDZBQOSA-N 424.505 2.264 0 40 HEAB O=C(Cn1nc(-c2ccccc2Cl)ccc1=O)NCCCc1nnc2ccccn12 79480270 WOJDOHZPNZXBMM-UHFFFAOYSA-N 422.876 2.355 0 40 HEAB CC(C)[C@H](O)C1(CNS(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)CC1 95463062 SMBIISXQLRXLKY-AWEZNQCLSA-N 408.442 2.054 0 40 HEAB COCCN(C)c1nc(C2CCN(C(=O)c3cccnc3)CC2)cc2c1ncn2C 96155603 ALMNEFDMDJRZCV-UHFFFAOYSA-N 408.506 2.466 0 40 HEAB O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(CCC2CCCC2)n1 96221958 WYQCAUHMWUSOGB-INIZCTEOSA-N 410.478 2.397 0 40 HEAB biogenic CN(C)CCN1[C@]2(CCN(C(=O)c3cccs3)C2)c2ccccc2S1(=O)=O 96261881 HUJHREYHEBCIHW-IBGZPJMESA-N 405.545 2.055 0 40 HEAB C[C@H](CCc1ccco1)NC(=O)CCC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 104016813 BSFBQYMNFJWFFA-SQNIBIBYSA-N 411.502 2.305 0 40 HEAB Cc1cc(C)nc(N2CCN(CCCCN3C(=O)[C@@H]4CC[C@@H](C3=O)C4(C)C)CC2)n1 104832851 SUTQXCDTESYFFP-OALUTQOASA-N 413.566 2.417 0 40 HEAB CS(=O)(=O)N(CCCC(=O)NCCc1ccccc1)c1ccc2c(c1)OCCO2 222669542 GCYKPEYESBNOLN-UHFFFAOYSA-N 418.515 2.363 0 40 HEAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2nnc(-c3ccccc3)s2)Oc2ccccc21 223396106 KKNUJVZFKVHODD-HNNXBMFYSA-N 416.484 2.371 0 40 HEAB CCOc1cccc(CNS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)c1 224322690 GRFKPWGJTYOLNE-UHFFFAOYSA-N 418.471 2.226 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC(=O)OC)c2ccc(C(=O)OC)cc2)cc1 224589915 URCIOPIOZVQQND-UHFFFAOYSA-N 407.444 2.240 0 40 HEAB O=C(CCc1nc(-c2ccc(I)cc2)no1)N1CCOCC1 225839579 DXVLNBXXORNBIH-UHFFFAOYSA-N 413.215 2.133 0 40 HEAB COc1cc(=O)n2c(c1C(=O)N1CCN(c3nsc4ccccc34)CC1)CCC2 253401132 MNJRESRELHXTJP-UHFFFAOYSA-N 410.499 2.375 0 40 HEAB CC(C)C(=O)N[C@H]1CCN(C(=O)CCCc2nc3ccccc3n2C)CC[C@@H]1O 257206468 BDPFYJMHOZHEQR-HKUYNNGSSA-N 400.523 2.020 0 40 HEAB CNc1nc([C@@H]2CCN(C(=O)c3ccc(COC)cc3)C2)nc2c1CN(C(C)=O)CC2 257223735 DYQHKFPRKCCRGU-GOSISDBHSA-N 423.517 2.199 0 40 HEAB Cc1ccc(CNC(=O)[C@H]2CN(C)CC3(CCN(C(=O)c4ccco4)CC3)O2)cc1 306131990 KVAYWQWMTYCDBZ-HXUWFJFHSA-N 411.502 2.210 0 40 HEAB O=C(NCC(F)(F)F)[C@H]1CN(Cc2ncc(C(F)(F)F)[nH]2)CC12CCOCC2 585101912 IZEYTBHKTNTPMD-SNVBAGLBSA-N 414.350 2.336 0 40 HEAB COc1cc(OC)cc(C(=O)N2CCC3(CC2)CO[C@H](CN2CCC[C@@H](O)C2)C3)c1 585103081 CIIRWZWYQWNSES-NQIIRXRSSA-N 418.534 2.172 0 40 HEAB O=C(CCc1ccccc1)N1CC[C@](O)(CNCCc2ccccc2Cl)[C@@H](O)C1 585289869 LQOUJDDJKXEBHQ-GMAHTHKFSA-N 416.949 2.429 0 40 HEAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCCn1ccnc1 604418645 SRZMTKWCNFXMTO-NRFANRHFSA-N 415.453 2.204 0 40 HEAB Cc1nn(CC(F)(F)F)c(C)c1[C@H](C)C(=O)N1CC[C@H]2CS(=O)(=O)C[C@H]2C1 1637481359 VKKNWBAZLUPAFW-LEWSCRJBSA-N 407.458 2.059 0 40 HEAB Cc1cc(C)n(-c2cc(OCC3CCN(c4ccc5nnc(C)n5n4)CC3)ncn2)n1 1775970259 JOXZRKDVJGTAHP-UHFFFAOYSA-N 419.493 2.321 0 40 HEAB COc1cccc(C(=O)N2C[C@@H]3CN(c4nc(C)nc5c4CCC5)C[C@@H]3C2)c1OC 1888896955 KDBSZEYZZRMMIR-IYBDPMFKSA-N 408.502 2.499 0 40 HEAB Cc1ccsc1S(=O)(=O)N1C[C@@H](OCCCn2cccn2)[C@@H]2OCCC[C@H]21 2055738618 CLORCRVAQQZEJJ-BRWVUGGUSA-N 411.549 2.280 0 40 HEAB Cc1cccc(N(CC(N)=O)[C@@H]2SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)c1 1245493 FLOGCUDSCLNBCO-GOSISDBHSA-N 413.455 2.207 0 40 HEAB CCCCCN(C(=O)NC(=O)OC[C@H]1COc2ccccc2O1)S(C)(=O)=O 3170979 OQLLLDPKHPMWOR-CYBMUJFWSA-N 400.453 2.124 0 40 HEAB C[C@@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1ccc2c(c1)OCCO2 3553333 JIWIZRFFSLNFGL-GFCCVEGCSA-N 405.428 2.045 0 40 HEAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C1=O 3610672 RRTPVZOWFQQIPW-HSZRJFAPSA-N 416.437 2.344 0 40 HEAB Cc1ccc(C)c(Cn2c(CN3CCCC[C@H]3C)nc3c2c(=O)n(C)c(=O)n3C)c1 4930177 DMUBVARTAGXHLY-QGZVFWFLSA-N 409.534 2.473 0 40 HEAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1 5033495 JSPDMRYSCKVZRH-UHFFFAOYSA-N 412.515 2.491 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H](C)C(=O)NC2CC2)c1 6461592 FUHMVXBOAGAJBE-LLVKDONJSA-N 402.900 2.194 0 40 HEAB CCc1ccc(-c2n[nH]c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)n2)cc1 6863586 FDFAWWHFMLJJKL-UHFFFAOYSA-N 417.516 2.412 0 40 HEAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 6880304 LLGHEQUVCMWNFW-FATZIPQQSA-N 418.453 2.144 0 40 HEAB NC(=O)NC(=O)[C@@H](Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccccc1 7781075 DMWBAMGIPZCXCK-KRWDZBQOSA-N 411.487 2.481 0 40 HEAB COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccccc4)ccn3n2)cc1OC 9327537 CGLVOXVPPKCCSW-UHFFFAOYSA-N 418.453 2.497 0 40 HEAB COc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(Cl)c4)c3n2)cc1O 9407954 MBZHRTFLUJQWOT-UHFFFAOYSA-N 411.805 2.242 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2nnnc2N1 10232045 SHXFSMXZCIDXLE-INIZCTEOSA-N 424.348 2.045 0 40 HEAB CCOC(=O)CN(C(=O)COC(=O)c1ccc2c(c1)nnn2CC)c1ccccc1 10830693 NTWWFOHPVUBBTK-UHFFFAOYSA-N 410.430 2.204 0 40 HEAB CCc1c(C)nc(C2CCN(C(=O)c3cnc(C)cn3)CC2)nc1N1CCOCC1 12142989 HVHCUMQGOJEFFL-UHFFFAOYSA-N 410.522 2.302 0 40 HEAB O=C(Cc1cc(Cl)c2c(c1)OCCO2)NCc1ccc(N2CCOCC2)nc1 12225399 AJVCWUKBUNRXFV-UHFFFAOYSA-N 403.866 2.202 0 40 HEAB O=C1CN(C(=O)CSc2nnc(-c3ccccc3)o2)C2(CCCCC2)C(=O)N1 12601014 WELSQQJXIAERAB-UHFFFAOYSA-N 400.460 2.017 0 40 HEAB Cc1coc2cc3oc(=O)c(CC(=O)N[C@]4(C)CCS(=O)(=O)C4)c(C)c3cc12 13624916 QWFHSOAMKSMFNZ-HXUWFJFHSA-N 403.456 2.392 0 40 HEAB O=C(CCC1CCCCC1)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1 13725831 NTYCGALRELPSCP-UHFFFAOYSA-N 408.568 2.010 0 40 HEAB O=C(NCCn1ncc(-c2ccncc2)c1C1CC1)c1cccc(-n2cnnn2)c1 19331807 JUGKRQPQCSCRCD-UHFFFAOYSA-N 400.446 2.228 0 40 HEAB CCN1CCC2(CC1)NC(=O)N(C1CCN(C(=O)CCC3CCCC3)CC1)C2=O 19699554 QNHWEEYRKCWLIK-UHFFFAOYSA-N 404.555 2.354 0 40 HEAB Cn1c(-c2ccccc2)cnc1NC(=O)c1cccn(CC(=O)N2CCCC2)c1=O 19751437 ZDYNMBCCQTZZDA-UHFFFAOYSA-N 405.458 2.124 0 40 HEAB CCOC(=O)N1CCN(C[C@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@@H](O)[C@H]23)CC1 20411993 PGYFRFCVPWSCKX-FGRWOAKISA-N 406.523 2.046 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(-n3ccnc3C)cc2)cc1 20488391 XXRMABTZYLFOQJ-UHFFFAOYSA-N 412.515 2.426 0 40 HEAB COC(=O)[C@H](C)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Br)cc1 20726539 CSFUYVCAZQIMHW-BONVTDFDSA-N 407.268 2.391 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C 22015468 HIOPRHCQKCNAHB-UHFFFAOYSA-N 413.474 2.495 0 40 HEAB COc1ccc(NC(=O)NC(=O)COC(=O)COc2ccc(C)cc2OC)cc1 23496138 FTRAJRFEYHPZCJ-UHFFFAOYSA-N 402.403 2.283 0 40 HEAB O=C(NCCCN1CCOCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 23743288 NOYGOVMZRGXCPG-UHFFFAOYSA-N 409.533 2.001 0 40 HEAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(CCO)CC2)cc1 25666329 NWPRGEOCMNUICM-UHFFFAOYSA-N 406.486 2.298 0 40 HEAB Cc1nc2cc(C(=O)NC3CCN(S(C)(=O)=O)CC3)ccc2n1-c1ccccc1 29993217 XUEXBKDBIFQWKR-UHFFFAOYSA-N 412.515 2.488 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(CN(C)C)cc2)cc1C 30876357 KKUOWULPSRWJOG-UHFFFAOYSA-N 403.548 2.302 0 40 HEAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)NC3CC3)o2)cc1 32929974 NHXABYAXHDFQIS-LBPRGKRZSA-N 420.443 2.107 0 40 HEAB Cn1cc([C@H](C(=O)O)N2CCCN(c3ncccn3)CC2)c2ccc(C(=O)O)cc21 36356983 CJHVNBIKHLFWKR-GOSISDBHSA-N 409.446 2.005 0 40 HEAB O=C(Cn1nnc2ccccc21)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 40122040 AEGAXONMAMUSSD-UHFFFAOYSA-N 417.391 2.435 0 40 HEAB NC(=O)[C@@H]1CC(C(=O)NC[C@@H]2CCCCN2Cc2ccccc2)=NN1c1ccccc1 57991323 ZEHBMWWUZJHNST-UNMCSNQZSA-N 419.529 2.278 0 40 HEAB O=C(CNC(=O)N1CCN(c2ccccn2)CC1)N1CCC(c2ccccc2)CC1 71282569 DUPKYSZEYJQKOV-UHFFFAOYSA-N 407.518 2.319 0 40 HEAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccco1)NC(C1CC1)C1CC1 72242352 TUYYWSZYUBXFOY-UHFFFAOYSA-N 417.535 2.153 0 40 HEAB CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1C(=O)CCn1cnnn1 72370567 GJIPGVADMBMIGN-AWEZNQCLSA-N 412.519 2.261 0 40 HEAB C[C@@H](C(=O)N[C@H](C)c1noc(Cc2ccccc2)n1)N1C(=O)NC2(CCCC2)C1=O 79024957 XWVFHNQRQIULTC-KGLIPLIRSA-N 411.462 2.091 0 40 HEAB Cc1ccc(S(=O)(=O)NCCN2CCN(C(=O)c3cc(F)ccc3F)CC2)cc1 84160380 AEOJCMRBKYJBJA-UHFFFAOYSA-N 423.485 2.010 0 40 HEAB O=C(C[C@H](Cn1cnnn1)c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1 95474821 IRQDGPLJAZJOMO-QGZVFWFLSA-N 411.897 2.244 0 40 HEAB COC(=O)c1ccc(C(=O)N2CCC[C@H](S(=O)(=O)NC3CCCC3)C2)s1 96005289 OLOIFWUFGOMJFS-ZDUSSCGKSA-N 400.522 2.001 0 40 HEAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)/N=c1/sc2ccccc2n1C 104991823 PZBDZCDQZYFHBI-SGRLSNSRSA-N 415.540 2.444 0 40 HEAB COC(=O)c1ccc(Cl)c(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1 219663633 AREDODANODQBRO-UHFFFAOYSA-N 422.846 2.300 0 40 HEAB Cc1ccc(CN(CC(=O)NCCCN(C)c2ccccc2)S(C)(=O)=O)cc1 224454360 MXOHVEJGEPEZAZ-UHFFFAOYSA-N 403.548 2.399 0 40 HEAB O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Cl)cc1Cl 224523581 YUDVVCUDGRDJTE-UHFFFAOYSA-N 423.303 2.118 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)N3CC[C@@H](c4ccc5c(c4)OCO5)C3)cc21 225679035 NTHJWBCQPQBIRK-CYBMUJFWSA-N 402.428 2.038 0 40 HEAB CN(C)[C@H]1CC2(CCN(C(=O)c3cc(-c4ccc(F)cc4)n[nH]3)CC2)OC[C@]1(C)O 257250320 JMAZNSYRPQYSNF-FPOVZHCZSA-N 416.497 2.292 0 40 HEAB O=C(CN1C[C@@H](O)[C@H](Oc2ccc(C(=O)O)cc2)C1)Nc1ccc(OC(F)F)cc1 257275379 NPCNHUVOQYOLLE-IAGOWNOFSA-N 422.384 2.049 0 40 HEAB O=C1N(Cc2cccnc2)CCO[C@@]12CN(Cc1ccccn1)C[C@H]2c1cccnc1 306123270 AIVPHBAWXUAIHW-LADGPHEKSA-N 415.497 2.269 0 40 HEAB CCN(CC)CCNC(=O)c1nc([C@@H]2CCCN2C(=O)N(C)C)n2ccccc12 306131526 KHTXVPNGCBPHGX-KRWDZBQOSA-N 400.527 2.224 0 40 HEAB CC(C)n1cc2c(n1)C1(CCN(C(=O)N(C)C)CC1)CN(C(=O)c1cccn1C)C2 306139683 TXPKYRLLBBSXBH-UHFFFAOYSA-N 412.538 2.474 0 40 HEAB Cc1nnc2c(N3CCC(NS(=O)(=O)c4ccc(F)c(Cl)c4)CC3)nccn12 390828116 AAJWMYDTKPZVDF-UHFFFAOYSA-N 424.889 2.173 0 40 HEAB COC[C@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 408621121 NSMJJETYLFKTHZ-KRWDZBQOSA-N 420.531 2.080 0 40 HEAB CCN1CCC[C@@H]1CNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 408709889 ZAEXBMFLKJOHTE-GOSISDBHSA-N 408.502 2.156 0 40 HEAB Cn1ccc2cc(C(=O)N3C[C@H]4OC[C@@H](CNC(=O)c5cccnc5)[C@H]4C3)ccc21 575403422 IBTJMEZDWFSYDY-SFHLNBCPSA-N 404.470 2.090 0 40 HEAB Cc1nn(CCNC(=O)C2CCN(S(C)(=O)=O)CC2)c(C)c1-c1cccs1 575613006 RYXIDPWMXMUBPN-UHFFFAOYSA-N 410.565 2.016 0 40 HEAB CS(=O)(=O)Nc1cccc(CNC(=O)CCN2C(=O)CCc3ccccc32)c1 606167564 VICFZYIVKQCCJV-UHFFFAOYSA-N 401.488 2.044 0 40 HEAB Cn1cc(-c2cnc(OC3CCN(C(=O)Cn4cnc5ccccc54)CC3)nc2)cn1 1889264324 MMZMGAXLSDMBLO-UHFFFAOYSA-N 417.473 2.297 0 40 HEAB Cc1cc(OC[C@]2(O)CCCN(CC(=O)N=c3ccn(C)[nH]3)CC2)cc(C)c1Cl 2037912744 XTVMILAKYCNFCR-NRFANRHFSA-N 420.941 2.347 0 40 HEAB Nc1ccc(S(=O)(=O)Nc2cccc(NS(=O)(=O)c3ccc(N)cc3)c2)cc1 1653133 GFVJXVJRNPEFTI-UHFFFAOYSA-N 418.500 2.453 0 40 HEAB S=C(N=P(c1ccccc1)(N1CCOCC1)N1CCOCC1)N1CCCC1 5259510 PLOOPACWISBLDN-UHFFFAOYSA-N 408.508 2.388 0 40 HEAB CCOC(=O)[C@@]12CCC[C@@]1(O)N(NC(=O)c1cccc(Cl)c1)C(C)=C2C(=O)OC 5723329 INTVBSNMZXAIRL-PMACEKPBSA-N 422.865 2.169 0 40 HEAB Cc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)cc1 5750740 LDFWAWUNHKMHNS-UHFFFAOYSA-N 404.488 2.462 0 40 HEAB O=C(O)Cc1cc(I)c(O)c(I)c1 5783949 IGWIPEUDVOXYDO-UHFFFAOYSA-N 403.941 2.229 0 40 HEAB in-vitro COc1ccc(N(C)S(=O)(=O)c2csc(C(=O)NC[C@H]3CCCO3)c2)cc1 6681364 XZMPSZWSUVBQIE-OAHLLOKOSA-N 410.517 2.491 0 40 HEAB Cc1cccc(-n2ccnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)c1C 8134319 SNQDTABHKQTAAR-UHFFFAOYSA-N 411.487 2.231 0 40 HEAB Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCNc1ccc(Cl)cc1 8992140 RPWHHFYQJAGKAF-UHFFFAOYSA-N 414.897 2.459 0 40 HEAB CN(CC(=O)NCc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccccc1 9130585 HVBLHFASCIIZHR-UHFFFAOYSA-N 420.878 2.327 0 40 HEAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCN(c2nccs2)CC1 11187582 JFUWSTAOKWHTJW-UHFFFAOYSA-N 414.512 2.154 0 40 HEAB CCCN1C(=O)N[C@H](CCC(=O)N2Cc3ccccc3OC3(CCOCC3)C2)C1=O 12121939 MZNSROSMHPGOIM-QGZVFWFLSA-N 415.490 2.067 0 40 HEAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)NCCCOc1ccccc1F 12392288 HWKMXWVBLZPBDX-UHFFFAOYSA-N 413.449 2.268 0 40 HEAB COc1ccc(-c2n[nH]c(SCCN3C(=O)c4ccccc4S3(=O)=O)n2)cc1 12622633 LUDDACUNRCLXLV-UHFFFAOYSA-N 416.484 2.417 0 40 HEAB Cc1occc1-c1nc(N2CCC[C@@H](O)C2)ncc1-c1ccnc(N2CCOCC2)n1 12667837 JDWDHDRJBHMXPT-MRXNPFEDSA-N 422.489 2.300 0 40 HEAB COC(=O)c1cccc(OC[C@H](O)CN(C)CCc2ccc(OC)c(OC)c2)c1 12904866 ZADOXTBLWFXACG-GOSISDBHSA-N 403.475 2.405 0 40 HEAB CCN1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 12918912 SNBWRKKWPXFCFN-UHFFFAOYSA-N 413.971 2.341 0 40 HEAB CCN(CC(=O)Nc1ccccc1OC)C(=O)CSCC(=O)Nc1cc(C)on1 13007266 LCVXIZBEJNYAMR-UHFFFAOYSA-N 420.491 2.151 0 40 HEAB COCCN1CCc2nc3sc(SCC(=O)c4ccccc4)nn3c(=O)c2C1 15922221 JTZFRBRQJWUMIJ-UHFFFAOYSA-N 416.528 2.131 0 40 HEAB C[C@@]1(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1(Cl)Cl 15931218 WPMVDZNBMCXSCI-AWEZNQCLSA-N 413.273 2.382 0 40 HEAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(F)cc1F 18174009 CNIRIEJESMWAKP-UHFFFAOYSA-N 411.430 2.307 0 40 HEAB C[C@H]1CN(CC(=O)N2C[C@@H](c3csnn3)[C@H](c3ccc(F)cc3)C2)C[C@@H](C)O1 19497430 LTRUARIGEOXIQY-IHETXDGRSA-N 404.511 2.496 0 40 HEAB Cc1nc(-c2cncnc2[C@H]2CCN(S(=O)(=O)c3ccc(F)c(C)c3)C2)no1 19693783 QEYJCUGMPWJGMO-ZDUSSCGKSA-N 403.439 2.461 0 40 HEAB O=C(Cn1cc(C(=O)NCc2ccccc2N2CCCC2)ccc1=O)NC1CCCC1 19751095 LIOJGTMRFINOCO-UHFFFAOYSA-N 422.529 2.437 0 40 HEAB CCN1CCN([C@H](CNS(=O)(=O)c2ccc3c(c2)OCO3)c2ccccc2)CC1 19819894 MOKOSZLQBJIXRW-LJQANCHMSA-N 417.531 2.072 0 40 HEAB CC[C@H](NC(=O)CN(c1ccccc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 22326735 VPVSSVQXOVJKRN-SFHVURJKSA-N 424.544 2.124 0 40 HEAB O=S(=O)(CCNS(=O)(=O)c1cccc(Br)c1)c1ccccc1 32935790 RLHCOUGEMIIORS-UHFFFAOYSA-N 404.307 2.201 0 40 HEAB COC(=O)c1sc(Cl)cc1S(=O)(=O)N1CCN(c2ccccc2O)CC1 44891066 KJLPFDFXEDJJJK-UHFFFAOYSA-N 416.908 2.405 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2ccc(CC(N)=O)cc2)cc1 46294920 SZQFRKMNZBJJGV-UHFFFAOYSA-N 417.531 2.316 0 40 HEAB Cc1c(C)c(C)c(S(=O)(=O)N2CCC(N3CCC[C@H]3C(N)=O)CC2)c(C)c1C 58137639 WTJFGIQDRFUYPP-IBGZPJMESA-N 407.580 2.332 0 40 HEAB O=C(CCNC(=O)c1c[nH]c2ccccc12)N[C@H](Cn1cncn1)c1ccccc1 70037640 RCZQVCAYXCCKLQ-HXUWFJFHSA-N 402.458 2.437 0 40 HEAB COc1ccc([C@@]2(O)CC[C@@H]3CN(C(=O)Cc4n[nH]c(=O)c5ccccc45)C[C@@H]32)cc1 72339756 SRPUSFUMRJYWOV-VNOPPTIDSA-N 419.481 2.230 0 40 HEAB O=C(Cn1cccnc1=O)NC1CCN(CC2(c3ccccc3F)CCCC2)CC1 72393516 HHRKGVUORWOZJC-UHFFFAOYSA-N 412.509 2.475 0 40 HEAB C[C@@H](NC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1nc2c(s1)CCC2 80331848 YGMFHGCLHCSBLS-OAHLLOKOSA-N 413.547 2.486 0 40 HEAB COc1ccc(CCNC(=O)[C@H]2CC(=O)N(c3n[nH]c4ccccc34)C2)cc1OC 95477476 PKRCTWGQLWSDQA-HNNXBMFYSA-N 408.458 2.292 0 40 HEAB COC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)c1cc(N(C)C)nc2ccccc12 95942931 QJBHFAKEGOAERM-QGZVFWFLSA-N 401.463 2.162 0 40 HEAB CCC(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)C(C)(C)C)C4)nn3c(O)c2C1 100234572 NAKJRGNABHHOOB-AWEZNQCLSA-N 413.522 2.482 0 40 HEAB COc1ccccc1NC(=O)CN1N=N[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21 101416161 SWZGJZOFSOIGSX-SJORKVTESA-N 413.821 2.281 0 40 HEAB O=C(Nc1cccc(Cl)c1)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 224330620 HFKNXOZSWSEPRK-UHFFFAOYSA-N 402.886 2.321 0 40 HEAB CN(Cc1nc(-c2ccccc2)no1)C(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O 225474246 UHGHQEXYCITIBQ-GOSISDBHSA-N 414.487 2.328 0 40 HEAB CS(=O)(=O)N1CCC[C@H](C(=O)NCCCNc2ccnc3cc(Cl)ccc23)C1 260731552 FHYZQRGURAVGEW-AWEZNQCLSA-N 424.954 2.478 0 40 HEAB CS(=O)(=O)N1C[C@H](C(=O)NCCOc2ccccc2Cl)Oc2ccccc21 260853229 WCRCHXCYOQDFKB-QGZVFWFLSA-N 410.879 2.062 0 40 HEAB COc1ccc(CN2C[C@H]3[C@@H](C2)N(C(C)C)S(=O)(=O)c2cccnc2N3C)cc1 306137100 QLLILXHJJLMYCS-RBUKOAKNSA-N 416.547 2.192 0 40 HEAB C[C@H]1CN(c2ncc3c(n2)[C@]2(CCN(Cc4ccc(O)cc4)C2)COC3)C[C@H](C)O1 306142211 WTMGLZOOEZPVDL-QQMNAOGKSA-N 410.518 2.470 0 40 HEAB C[C@@H](Oc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C(=O)N1CCOCC1 408593817 NOMWEQLQYDLEIZ-MRXNPFEDSA-N 416.499 2.064 0 40 HEAB COC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(OC)c2)cc1 408605631 NEKIAPVQASXIDT-AWEZNQCLSA-N 408.476 2.026 0 40 HEAB CN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)CC1 408607945 RDLQFBAWNPMVEQ-UHFFFAOYSA-N 423.922 2.294 0 40 HEAB CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCOCC3)c2)c1 408611340 WQZLDKFPRPGRTF-UHFFFAOYSA-N 417.487 2.227 0 40 HEAB CCS(=O)(=O)N(CC(=O)N[C@H](C)c1ccccc1)c1ccc2c(c1)OCCO2 408705378 DGDBTXYPPYWSPH-OAHLLOKOSA-N 404.488 2.491 0 40 HEAB C[C@H]1CN(c2ccc(C(=O)Nc3ccc(CS(C)(=O)=O)cc3)cn2)C[C@H](C)O1 520920507 PQVABSAPPJRJJK-GJZGRUSLSA-N 403.504 2.492 0 40 HEAB COC1CCN([C@H]2[C@H](NC(=O)c3ccccc3)C[C@@H](Oc3ccccc3)[C@@H]2O)CC1 585262353 VPCYUKQRBLLUJK-LUKWVAJMSA-N 410.514 2.477 0 40 HEAB CCc1nnc(Nc2cc([C@@H]3CCCN3C(=O)/C=C/CN(C)C)nc(C)n2)s1 585291965 HNZJNGAFIPMQRY-HEWZJLJBSA-N 401.540 2.724 0 40 HEAB CC(=O)N[C@H]1[C@H](c2ccccc2)N(Cc2ccc(S(C)(=O)=O)cc2)CC[C@@]1(C)O 604383142 PHPIITOAGBAEJA-FDFHNCONSA-N 416.543 2.293 0 40 HEAB biogenic,in-vitro C=CC(=O)N1CCC(c2nc(C)c(C(=O)N3CC(=O)Nc4cnccc43)s2)CC1 1615058551 OLQHFVNOBRLDBW-UHFFFAOYSA-N 411.487 2.337 0 40 HEAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccccc1 831310 ZRDPWRRRZUNYOL-MTGKDYNDSA-N 420.490 2.417 0 40 HEAB COC(=O)c1sc2ncn(CC(=O)OCCOc3ccccc3)c(=O)c2c1C 1784722 XIMMUIXJYFWJEI-UHFFFAOYSA-N 402.428 2.175 0 40 HEAB C[C@H](OC(=O)CNC(=O)c1ccc2c(c1)OCO2)C(=O)NCCC1=CCCCC1 2651144 JBMXHJXONMIUSL-AWEZNQCLSA-N 402.447 2.084 0 40 HEAB C[C@@H]1CCc2c(sc(NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)c2C(N)=O)C1 2657078 RZYABKBWFGQECJ-LLVKDONJSA-N 421.544 2.474 0 40 HEAB CCOc1ccc(-n2c(S[C@@H](C)C(=O)NC(N)=O)nc3ccccc3c2=O)cc1 3521693 VPJXTNMZFLDELJ-LBPRGKRZSA-N 412.471 2.460 0 40 HEAB CC(C)[C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)n1nnc2ccccc2c1=O 5241371 RUDYVHTWROLKNG-FQEVSTJZSA-N 409.465 2.477 0 40 HEAB CC1CCC2(CC1)NC(=O)N(CC(=O)N(C)CC(=O)Nc1ccccc1Cl)C2=O 7005670 KXDNRDCKDCWWSD-UHFFFAOYSA-N 420.897 2.238 0 40 HEAB CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c(F)c1 8130494 WVZUCFCYXKWMHI-NRFANRHFSA-N 411.389 2.197 0 40 HEAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2ccc(C)cc2)C1=O 8481889 BMUORZKZPIIAFH-HSZRJFAPSA-N 422.485 2.249 0 40 HEAB Cc1cccc(OCCNC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1 9868805 WALLWLMKUCCCEW-UHFFFAOYSA-N 421.494 2.229 0 40 HEAB Cc1nc(-c2ccccc2)c(CC(=O)N(CCN(C)C)[C@H]2CCS(=O)(=O)C2)s1 12360904 FKYNBVHKELBJPO-KRWDZBQOSA-N 421.588 2.238 0 40 HEAB COc1ccc(OC[C@@H](O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1 12787042 QMOXGUDSQWCZTA-INIZCTEOSA-N 410.405 2.170 0 40 HEAB O=C(c1ccc(F)cc1F)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12816781 IPCRCIVFAGPGKK-UHFFFAOYSA-N 402.369 2.390 0 40 HEAB CSCC[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)NCc1ccco1 13569474 LQGHXHAWJDKCAR-HNNXBMFYSA-N 402.476 2.186 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)NCc1ccc2c(c1)OCO2 14254361 NXGKBVXLNNNIOJ-CQSZACIVSA-N 419.503 2.091 0 40 HEAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@H](C(C)=O)[C@@H]3C2=O)cc1 16039053 QDCIHBJRANKPES-PLACYPQZSA-N 417.421 2.080 0 40 HEAB COc1cc(CNC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)ccc1OC(F)F 17368499 VBDLLVIAAJQCGF-ZIAGYGMSSA-N 410.417 2.478 0 40 HEAB COc1cc(C(=O)NC2(c3noc(C)n3)CCCCC2)cc(Cl)c1OCC(N)=O 23508607 YKUQVRZJGIKLAA-UHFFFAOYSA-N 422.869 2.494 0 40 HEAB O=S(=O)(c1ccc(NCc2ccccc2CN2CCOCC2)nc1)N1CCCC1 23818839 CLGOKTXCIUXETI-UHFFFAOYSA-N 416.547 2.310 0 40 HEAB COC(=O)C1=C(CN2CCC(C)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 26455872 NGVUFVCNJMXYAK-LJQANCHMSA-N 403.479 2.217 0 40 HEAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@@H]([C@H](C)O)N[C@]12C(=O)Nc1ccccc12 35877468 QMLNGBPKBHKELV-GFNDCGQZSA-N 415.877 2.494 0 40 HEAB O=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1cccs1 38488561 GEYUNZPVCZEYBH-UHFFFAOYSA-N 412.512 2.161 0 40 HEAB CC(C)(C)OC(=O)N[C@@H](CCSC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)O 38528844 IFBKMIZPKGMIEK-WDEREUQCSA-N 422.500 2.066 0 40 HEAB CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 40005267 NENDCNCKOOORTA-JLTOFOAXSA-N 400.500 2.241 0 40 HEAB Cc1c(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)nnn1-c1nccs1 49032404 RYTOOOAOUSODOO-UHFFFAOYSA-N 420.501 2.298 0 40 HEAB Cc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cn3c2=O)c1 49407966 ILEXJLQELKHTMO-UHFFFAOYSA-N 400.504 2.273 0 40 HEAB CC[C@H](Cn1c(=O)oc2ccccc21)NC(=O)CCn1cnc2ccccc2c1=O 72324392 BWXDZIPFCRLNNC-OAHLLOKOSA-N 406.442 2.290 0 40 HEAB COc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc2c(C)cc(F)cc12 72329531 RHEWRWAFOCWHPF-UHFFFAOYSA-N 417.462 2.311 0 40 HEAB Cc1ncc(-c2noc(C)n2)c([C@@H]2CCCN(C(=O)[C@@H]3CC(=O)N(C(C)C)C3)C2)n1 72356442 QUUDGPRDIOSLTD-HZPDHXFCSA-N 412.494 2.106 0 40 HEAB Cn1nc(C(=O)N2CCC[C@H]([C@H]3CC(=O)c4cc(Cl)ccc4O3)C2)ccc1=O 72396513 PVYYLIRTHIMCGG-KPZWWZAWSA-N 401.850 2.320 0 40 HEAB COc1cccc(-c2ccc(=O)n(CC(=O)Nc3ccc(Cn4cncn4)cc3)n2)c1 72400744 WKBFLLKUGIWWBE-UHFFFAOYSA-N 416.441 2.197 0 40 HEAB CN1C(=O)COc2ccc(C(=O)COc3coc(CN4CCCCC4)cc3=O)cc21 72402097 FGWYJFAICGGVEP-UHFFFAOYSA-N 412.442 2.243 0 40 HEAB Cn1ncc2c1CCC[C@H]2NC(=O)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 84310518 AHFVLDOMADJUDO-HXUWFJFHSA-N 420.517 2.375 0 40 HEAB O=C(NC[C@@H]1CN(Cc2ccccc2)CCO1)[C@@H]1CCCN1C(=O)Cc1ccccc1 84525648 MRERXEOZXHUYKA-PKTZIBPZSA-N 421.541 2.237 0 40 HEAB CC(=O)N(Cc1ccc(NC(=O)C(=O)N[C@@H](CCO)c2ccccc2)cc1)C1CC1 84671307 XUFGQKKOMYBOOE-NRFANRHFSA-N 409.486 2.376 0 40 HEAB COc1ccc(N2CCC[C@@H](C(=O)NC3CCN(Cc4ccccc4)CC3)C2)nn1 95478349 XPQFGBGOIYNZBF-LJQANCHMSA-N 409.534 2.482 0 40 HEAB Cc1nc(C)n(CCC(=O)N2CCC[C@H](c3cc4nc5c(c(O)n4n3)CCCC5)C2)n1 100138588 KCAXHDDYVINHSD-INIZCTEOSA-N 423.521 2.318 0 40 HEAB COc1cccc(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5ccccc5[C@@H]4[C@@H]3C2=O)c1 101373617 FPKXSXQTDHZZSO-VYDXJSESSA-N 408.435 2.173 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)c1 101644226 GPFBXSRBBLHNDU-MPGHIAIKSA-N 406.504 2.411 0 40 HEAB COc1ccc(N([C@@H](C)C(=O)N2CCc3ccccc32)S(C)(=O)=O)cc1OC 220238302 DVLVTBGZURVVCD-AWEZNQCLSA-N 404.488 2.448 0 40 HEAB CCc1ccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 224484973 PCXCCMJHLQYPPC-FQEVSTJZSA-N 418.515 2.280 0 40 HEAB CCn1c(=O)sc2cc(S(=O)(=O)NC[C@H]3COc4ccccc4O3)ccc21 225284539 PNCJJXWZMOJFIV-LBPRGKRZSA-N 406.485 2.201 0 40 HEAB CSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1 225493879 IGLYSFTUXVJJQV-UHFFFAOYSA-N 416.525 2.439 0 40 HEAB COc1ccccc1N(CCCC(=O)Nc1nnc(SC)s1)S(C)(=O)=O 225819473 HKSJGDAMMQRXPY-UHFFFAOYSA-N 416.550 2.454 0 40 HEAB Cc1cc(C)n2nc(C(=O)N3CC[C@H](Oc4ncccc4Br)C3)nc2n1 238928719 UWNBZKKTGJIIHC-LBPRGKRZSA-N 417.267 2.192 0 40 HEAB Cc1ocnc1C(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCOCC2)C1 257265156 LXNJVAPGDMHOQY-HKUYNNGSSA-N 413.474 2.142 0 40 HEAB COCCN1CCC[C@]2(CN(C(=O)COc3ccc(F)cc3)CC(F)(F)C2)C1=O 306143266 XXLLDRVEKIBOIN-IBGZPJMESA-N 414.424 2.327 0 40 HEAB COC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 408588597 DIHJZOJGYPKGPA-INIZCTEOSA-N 406.504 2.037 0 40 HEAB Cn1cncc1CNc1ncc2c(n1)[C@@]1(CCN(C(=O)C3CCCCC3)C1)COC2 503804669 DSYDVYJOJBBUON-JOCHJYFZSA-N 410.522 2.403 0 40 HEAB NC(=O)c1cccc(NC(=O)N2CCC[C@H](S(=O)(=O)Nc3ccccc3)C2)c1 584908490 UTTZLRXHKWHXCE-KRWDZBQOSA-N 402.476 2.224 0 40 HEAB CCOc1ccc(CNC[C@]2(O)CN(C(=O)CCc3ccccc3)CC[C@H]2O)cc1 585285845 NDHKIDCGHBJQDM-VWNXMTODSA-N 412.530 2.132 0 40 HEAB CCn1c(O)nc2cc(C(=O)NCc3cnn(Cc4ccccc4)c3)ccc2c1=O 613869505 XEVYLDBXSXTGGV-UHFFFAOYSA-N 403.442 2.297 0 40 HEAB COc1cccc(C(=O)N2CCC[C@@]3(CCCN(CC(=O)N4CCCC4)C3)C2)n1 2056224203 GNOSDIVELMBUGD-JOCHJYFZSA-N 400.523 2.031 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)cc1 987741 NTJKNRAFRWXEKW-UHFFFAOYSA-N 424.544 2.271 0 40 HEAB CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(c3ccccn3)CC2)s1 1269833 ZOGDPIRGEBJBOG-UHFFFAOYSA-N 402.524 2.199 0 40 HEAB Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NC[C@H](C)O 1431627 ZFHKLAZXIWKKDW-ZDUSSCGKSA-N 411.487 2.220 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CN(CCc2ccccc2)S(C)(=O)=O)cc1 4682048 SNNGELBAWDLAIZ-UHFFFAOYSA-N 404.488 2.306 0 40 HEAB O=C(CN(C[C@@H]1CCCO1)C(=O)CCC(=O)Nc1ccccn1)NCc1ccccc1 4848179 DVYSCEDSKIGPOZ-IBGZPJMESA-N 424.501 2.124 0 40 HEAB COc1ccccc1-n1c(SCC(=O)N2CCOCC2)nnc1-c1ccncc1 4854055 NERHDXUXCADFLO-UHFFFAOYSA-N 411.487 2.289 0 40 HEAB C[C@H](OC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1)C(=O)NC1CCCC1 5365604 GBEAOKXFFPQMEY-AWEZNQCLSA-N 420.487 2.362 0 40 HEAB CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H]3CCOC3=O)CC2)cc1 6509978 JUYQDFVOPHCFQR-KRWDZBQOSA-N 409.504 2.244 0 40 HEAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1ccc(F)c(Cl)c1 6540115 UVZHVULIZMOJPD-UHFFFAOYSA-N 413.858 2.064 0 40 HEAB O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1csc2c1CCCC2 6544843 HTOCXQWIKNILJR-UHFFFAOYSA-N 402.472 2.361 0 40 HEAB O=C(NC1=NCCS1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 7781424 DAOVVWUOZLPDKS-UHFFFAOYSA-N 407.561 2.185 0 40 HEAB O=C(NCc1cccnc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccccc2)nn1 8254266 NVYLMAITTSMOSF-HBMCJLEFSA-N 402.502 2.367 0 40 HEAB biogenic,in-vitro C[C@H]1CCN(C(=O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)c2ccccc2S1 8327770 MFUTWMFCJWFOJS-ZDUSSCGKSA-N 408.487 2.357 0 40 HEAB Cc1nn(CC(=O)NCc2cccs2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 8735138 AVNLKVHKMNNGNO-UHFFFAOYSA-N 422.532 2.292 0 40 HEAB CNS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(N3CCCC3=O)c2)cc1 13011000 AZZFDQVSGDGTGA-UHFFFAOYSA-N 401.488 2.293 0 40 HEAB CC(C)C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C1=O 14180945 IPUJZXKNKQJMQX-JOCHJYFZSA-N 408.458 2.217 0 40 HEAB CN(CCOc1ccccc1)CC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 16047028 OBDUTGLQFYRJGU-HXUWFJFHSA-N 416.543 2.213 0 40 HEAB COc1cc(C(=O)NCC(=O)N(C)CCOc2ccccc2C)cc(OC)c1OC 16147220 NAQRYXAPNXNKLM-UHFFFAOYSA-N 416.474 2.288 0 40 HEAB Cc1cc(N(CC(=O)NCc2cccnc2)S(C)(=O)=O)ccc1Br 16282127 KUJCARTWPFVDJO-UHFFFAOYSA-N 412.309 2.235 0 40 HEAB COC(=O)c1ccc2c(=O)n(CC(=O)NCc3ccc(F)cc3)c(=S)[nH]c2c1 16840505 AMZNVKDLUVXZRE-UHFFFAOYSA-N 401.419 2.301 0 40 HEAB Cc1ccccc1OCC(=O)NCCCS(=O)(=O)N1CCc2ccccc2C1 16849409 BERGWBJMKQXWAU-UHFFFAOYSA-N 402.516 2.268 0 40 HEAB COc1cc(C)ccc1OCC(=O)N[C@@H]1CCCN(c2ncc3c(n2)CCOC3)C1 19134334 UABWKJTYDRYGGY-QGZVFWFLSA-N 412.490 2.030 0 40 HEAB CN1c2ncccc2C(=O)N[C@@H]1c1ccccc1NC(=O)c1ccc(C(N)=O)cc1F 19590965 QKCSRNCGEIPKNI-FQEVSTJZSA-N 419.416 2.450 0 40 HEAB CN1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1 19850043 FGIVIRZBSJLGAF-UHFFFAOYSA-N 421.950 2.305 0 40 HEAB NC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1 19868636 KPCQFCRCYCSKEG-UHFFFAOYSA-N 419.478 2.105 0 40 HEAB COc1ccccc1N1C[C@H](C(=O)NCCNC(=O)c2cccc(Cl)c2)CC1=O 20722924 OXNJQASVEQMCCC-OAHLLOKOSA-N 415.877 2.248 0 40 HEAB CC[C@](C)(CNC(=O)N[C@@H](CN1CCOCC1)c1ccc(C)cc1)N1CCOCC1 31162311 ZMKFWSWKFNFETD-JTHBVZDNSA-N 418.582 2.168 0 40 HEAB CCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(C)o1 32754849 GHPYBPQCJLDXLX-KBXCAEBGSA-N 419.478 2.034 0 40 HEAB O=C(Cn1nnn(-c2cccs2)c1=O)N1CC=C(c2c[nH]c3ccccc23)CC1 32906426 AQCKQXIXUBORDI-UHFFFAOYSA-N 406.471 2.288 0 40 HEAB Cc1[nH]c2ccccc2c1[C@@H](O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)CC1 36741316 OPYXGURZKOLAPJ-FQEVSTJZSA-N 420.579 2.104 0 40 HEAB COc1ccc2c(c1)c(CN1CCC(N3C[C@H](C)O[C@@H](C)C3)CC1)cn2CC(N)=O 36741488 FBQLRYYVPBUBAT-IRXDYDNUSA-N 414.550 2.209 0 40 HEAB COCc1nn2c(C)c(C(=O)N3CCOCC3)nnc2c1-c1cccc(Cl)c1 40385225 FWXXLCJXYRDWNV-UHFFFAOYSA-N 401.854 2.372 0 40 HEAB O=C(Cn1cnc2c(nnn2Cc2cccc(F)c2)c1=O)Nc1ccc(F)c(F)c1 40478231 RKCNAZKPVHJBSF-UHFFFAOYSA-N 414.347 2.092 0 40 HEAB Cc1cc(C)cc(N2C(=O)CN(Cc3ccccc3F)[C@H]3CS(=O)(=O)C[C@H]32)c1 57747710 HJNPDBRPLKGKGQ-VQTJNVASSA-N 402.491 2.457 0 40 HEAB COc1ccc(N2C(=O)CN(Cc3ccccc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 63389464 NMNLXHXISSGKEQ-ROUUACIJSA-N 420.918 2.363 0 40 HEAB COc1ccc(NC(=O)Cn2c(=O)n(C)c(=O)c3c2c(-c2ccccc2)cn3C)cc1 67235262 MDOJVCHZYDHXMO-UHFFFAOYSA-N 418.453 2.353 0 40 HEAB Cc1cc(C)n(-c2cccc(NC(=O)c3ccc(S(=O)(=O)CC(N)=O)cc3)c2)n1 72302777 ZDHWUPMDMZBYAN-UHFFFAOYSA-N 412.471 2.000 0 40 HEAB Cc1ccc2c(c1)N[C@@]1(CCC(=O)N([C@@H](C)C(=O)NCCc3ccco3)CC1)NC2=O 72327953 DDLQILVRPAFJKC-HJPURHCSSA-N 424.501 2.200 0 40 HEAB Cn1nc(C(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2cccc(F)c2)ccc1=O 72377174 BOHRFJNBHGQMQC-KRWDZBQOSA-N 408.437 2.326 0 40 HEAB Cc1ccc(-n2c(SCC(=O)N[C@@H]3CCSC3=O)nnc2N2CCCC2)cc1 78879618 NULRWMAJRDIFBS-OAHLLOKOSA-N 417.560 2.416 0 40 HEAB Cn1c(CNC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)nc2ccccc2c1=O 95467823 PJFIEBNQOIZTGJ-MDWZMJQESA-N 402.454 2.155 0 40 HEAB Cc1cc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2C)ccc1Br 96006748 SBOYGQLNQDRVAG-UHFFFAOYSA-N 422.304 2.483 0 40 HEAB COCCN(C)C(=O)c1ncn2c(C3CCN(Cc4ccncc4)CC3)ccnc12 96155738 XASWMGQTAVCIMZ-UHFFFAOYSA-N 408.506 2.222 0 40 HEAB O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)Nc1ccc(N2CCCC2=O)cc1 97160119 PAYKIUOXRDQOAK-JTDSTZFVSA-N 402.520 2.478 0 40 HEAB COc1ccc(N2C[C@]34C=C[C@@H](O3)[C@H](C(=O)Nc3ccc5c(c3)OCO5)[C@H]4C2=O)cc1 101446809 OASCBZDYKZJRRF-UYOCQKMUSA-N 420.421 2.349 0 40 HEAB O=C(NC[C@H]1CCCO1)[C@@H]1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1 169300467 YDUCVENTETXRGN-UKRRQHHQSA-N 420.453 2.401 0 40 HEAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)c1cc(S(N)(=O)=O)ccc1Cl 195530432 SSHTUNBPVFPNPK-AZKPJATDSA-N 416.927 2.474 0 40 HEAB COC(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)c1 223846203 OBZHVWVBGVVPAJ-UHFFFAOYSA-N 404.444 2.192 0 40 HEAB S=C(NC[C@H]1CCCO1)Nc1nc(N2CCCCCC2)cc(N2CCOCC2)n1 225907913 UKKZFWDIMIWCRH-MRXNPFEDSA-N 420.583 2.159 0 40 HEAB Cc1nc(-c2cccc(C(=O)O)c2)cc([C@@H]2CCCCN2S(=O)(=O)N(C)C)n1 257238045 HJIYONSVFRDWDJ-SFHVURJKSA-N 404.492 2.484 0 40 HEAB Cc1nc([C@H]2CCN(C(=O)[C@@H]3CCCO3)C2)nc(C)c1CC(=O)N1CCCCC1 257319515 VSXGFUAHMGBRTH-HKUYNNGSSA-N 400.523 2.143 0 40 HEAB O=C(CNC(=O)c1ccccc1I)NCCc1cccc(O)c1 502064911 XXAHMFFUOAXRNL-UHFFFAOYSA-N 424.238 2.086 0 40 HEAB CCOC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cccc([C@H]3CNC(=O)C3)c2)c1 507935076 MGZFDONYSFRVPW-OAHLLOKOSA-N 418.471 2.276 0 40 HEAB CNS(=O)(=O)c1ccc(CCC(=O)N2Cc3cnn(-c4ccccc4)c3C2)cc1 582085140 VJRPCUAEQNRRNT-UHFFFAOYSA-N 410.499 2.255 0 40 HEAB CN(C)CCN1C[C@@H](c2ccccc2)[C@]2(CN(C(=O)c3cccs3)CCO2)C1=O 585107437 VVKCEXDPUMMWAE-PGRDOPGGSA-N 413.543 2.147 0 40 HEAB CC[C@@H]1Oc2ccc(S(=O)(=O)NC(=O)c3ccc4ccccc4n3)cc2NC1=O 585282062 XBTLGLJMYOPKHX-KRWDZBQOSA-N 411.439 2.463 0 40 HEAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCn1cccc1 604419267 CPLCETLWOYVGAV-NRFANRHFSA-N 400.438 2.419 0 40 HEAB Cc1cc(=O)c(O)c(C2(CC(=O)NC[C@H]3COc4ccccc4O3)CCOCC2)o1 1547138414 LBWKKYHDRZYTLX-HNNXBMFYSA-N 415.442 2.048 0 40 HEAB biogenic COc1ccc(OC)c(NC(=O)Cn2nnc3sc4c(c3c2=O)CCCC4)c1 958868 BIOISBFTCGQLAS-UHFFFAOYSA-N 400.460 2.388 0 40 HEAB Cn1c(SC[C@H]2NS(=O)(=O)N=C3CCCCCN32)nnc1-c1ccccc1 2655140 CKEFNBPHXJEXEW-HNNXBMFYSA-N 406.537 2.023 0 40 HEAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NC(C)C)C2=O)cc1 3352042 YQPFYHOBEATDLD-UHFFFAOYSA-N 411.458 2.024 0 40 HEAB CC1CCN(C(=O)CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)CC1 3593439 MMCDXSPKADOTQK-SFHVURJKSA-N 408.296 2.475 0 40 HEAB CCCCNC(=O)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 4519115 RMRORJWAWCCWEO-MRXNPFEDSA-N 412.895 2.481 0 40 HEAB COc1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1S(=O)(=O)NC1CC1 6536880 GKXZGFAWOQYHLZ-UHFFFAOYSA-N 407.419 2.315 0 40 HEAB CC(C)c1ccc(S(=O)(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)cc1 6581748 HIXPRINXHJJVQD-UHFFFAOYSA-N 412.519 2.297 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1OC 9037013 HHBIOBLVEQXFDW-OAHLLOKOSA-N 404.488 2.344 0 40 HEAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)c1c[nH]c2ccccc12 9548568 WRMDSSJUURTUSE-GFCCVEGCSA-N 404.517 2.249 0 40 HEAB O=C(NCc1cccs1)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 9838111 CIRAJYQQGNWQRB-LBPRGKRZSA-N 422.557 2.470 0 40 HEAB COc1ccc(COC[C@H](O)CSc2nc3nc(C)cc(C)n3n2)cc1OC 9863669 ZXFUVAWRMTYBEH-HNNXBMFYSA-N 404.492 2.428 0 40 HEAB Cc1nn(CC(=O)NCc2ccc(F)cc2)c(=O)c2c1cnn2-c1ccc(F)cc1 12228360 YVBPAISHDSSAKA-UHFFFAOYSA-N 409.396 2.485 0 40 HEAB COc1ccc(NC(=O)Cc2csc(NC(=O)c3ccc[nH]c3=O)n2)c(OC)c1 12422947 RIHLQHRPFXFUBP-UHFFFAOYSA-N 414.443 2.282 0 40 HEAB CCOC(=O)C1=C(C)N([C@@H]2CCS(=O)(=O)C2)C(=O)N[C@@H]1c1ccc(Cl)cc1 12818133 XSCCJKLEWQSJNZ-GDBMZVCRSA-N 412.895 2.431 0 40 HEAB CCN(C(=O)[C@@H](C)OC(=O)c1ccc2[nH]c(C)c(C)c2c1)[C@H]1CCS(=O)(=O)C1 12850089 PTLNWAIUTYWHQM-ZBFHGGJFSA-N 406.504 2.366 0 40 HEAB CCCn1c(N)c(C(=O)CN(C)[C@@H](C)c2nc3ccccc3s2)c(=O)n(C)c1=O 12974847 IMYBCGNGWDRWRH-LBPRGKRZSA-N 415.519 2.025 0 40 HEAB Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)no1 13040238 SYXMFZNPDOQUTQ-UHFFFAOYSA-N 406.508 2.051 0 40 HEAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O 14254492 PPHPYTQSPSZUOJ-WMZHIEFXSA-N 418.453 2.449 0 40 HEAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)NC(=O)NC(C)C)n2N)c1 17150346 WGMWIYYQDPAGKO-UHFFFAOYSA-N 420.539 2.329 0 40 HEAB O=C(C[C@@H]1CCS(=O)(=O)C1)N1CCC[C@H](c2nc(-c3cccs3)cc(=O)[nH]2)C1 19344249 BGAXQQZDNKXDCK-KBPBESRZSA-N 421.544 2.029 0 40 HEAB CCC(=O)N1CCC[C@H](c2nc3c(c(=O)[nH]2)CN(C(=O)c2cccs2)CC3)C1 19498758 RTSBJISVGYDRBV-ZDUSSCGKSA-N 400.504 2.146 0 40 HEAB Cc1nn([C@H](C)C(=O)N2CCC(CCN3CCOCC3)CC2)c(=O)c2ccccc12 19656633 DFNPQTXBBRMVTF-GOSISDBHSA-N 412.534 2.227 0 40 HEAB CN1C(=O)NC2(CCN(C(=O)c3cc(-c4ccccn4)nc4ccccc34)CC2)C1=O 19718308 QPOWQBZDNSWAQW-UHFFFAOYSA-N 415.453 2.453 0 40 HEAB Cc1cc(C)c(NC(=O)CN(C)S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c(C)c1 23017933 YQWGHKXRCMHFPR-UHFFFAOYSA-N 424.544 2.275 0 40 HEAB Cc1ccc(N2CCN(C3=NC(=O)C[C@@H](C(=O)Nc4ccc(F)cc4)N3)CC2)cc1 25185713 BSFFPSJMECMEHH-IBGZPJMESA-N 409.465 2.139 0 40 HEAB O=C(C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)N1CCC(O)CC1 32732185 YOJFVUMZYCQPEO-UHFFFAOYSA-N 421.346 2.377 0 40 HEAB COc1ccc([C@@H]2CCCCCN2C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)cc1 32905556 WOGATRDBCHGAGZ-IBGZPJMESA-N 422.485 2.398 0 40 HEAB O=C1CCCc2[nH]c(=O)c(C(=O)NC3CCN(C(=O)Nc4ccccc4)CC3)cc21 36393777 PDRIPQCOKOXUDO-UHFFFAOYSA-N 408.458 2.320 0 40 HEAB CN1CCC(N(C)CCN(C)S(=O)(=O)c2cccc(Br)c2)CC1 40151497 LRFQXGRGIOXJNX-UHFFFAOYSA-N 404.374 2.096 0 40 HEAB Cc1ccc(-c2noc(CN3CCN(C(=O)NCCCn4ccnc4)CC3)n2)cc1 42895637 ITBFWLHVMXLMGG-UHFFFAOYSA-N 409.494 2.159 0 40 HEAB COC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1 44193276 SBUSSKSLFSNPCD-UHFFFAOYSA-N 408.520 2.277 0 40 HEAB O=C(NC1CC1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 44847532 QZMHPJRATDSXQQ-UHFFFAOYSA-N 401.326 2.270 0 40 HEAB Cc1cc(C)n2nc(C(=O)N3CCN(C(=O)c4cc(Cl)ccc4F)CC3)nc2n1 47189828 IHXBLKGRZDSSPC-UHFFFAOYSA-N 416.844 2.132 0 40 HEAB COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3nscc32)c1 49403796 NIOGQECTEWNJPU-UHFFFAOYSA-N 422.466 2.315 0 40 HEAB CN(C)[C@H](CNC(=O)C(=O)Nc1cccc(C(=O)c2nccn2C)c1)c1ccccc1 49543992 YLXBTJUVWFHKAD-LJQANCHMSA-N 419.485 2.009 0 40 HEAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)C1 57009331 AFLINRSWIMQPEG-IYBDPMFKSA-N 400.589 2.305 0 40 HEAB COc1ccc(-c2cc3nn(CC(=O)NCCc4cccs4)c(=O)n3c(C)n2)cc1 67239706 IGPOEXLLFPSCKF-UHFFFAOYSA-N 423.498 2.295 0 40 HEAB COc1ccc([C@@H](NC(=O)C(=O)N2CCOc3ccccc32)c2nccn2C)cc1 69418692 BCYNLYUYVNDFAS-LJQANCHMSA-N 406.442 2.060 0 40 HEAB C[C@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1cn(CC(=O)NCc2ccco2)c2ccccc12 72324779 RYHDLZOKPOYHLP-DFQSSKMNSA-N 422.529 2.190 0 40 HEAB CCc1cc(N2CCCC2)nc(C2CCN(C(=O)C[C@H]3CCS(=O)(=O)C3)CC2)n1 72337242 UWTAONFFBDEBCB-MRXNPFEDSA-N 420.579 2.170 0 40 HEAB C[C@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)NCCCn1cccn1 79069315 AHTNNYMCNVTRGP-CYBMUJFWSA-N 414.325 2.262 0 40 HEAB Cn1cc(C(=O)C[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)cn1 89919735 JINUINYTLYYHJG-CQSZACIVSA-N 416.503 2.076 0 40 HEAB O=C(c1cc(Br)ccc1-n1ncnn1)N1CC[C@]2(O)CCCC[C@H]2C1 94993208 OKHWUNWWGOJHHN-YVEFUNNKSA-N 406.284 2.192 0 40 HEAB COc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@@]2(CC(=O)O)C(=O)O)cc1OC 96318839 MAGNECABSRZVDU-SJKOYZFVSA-N 411.457 2.237 0 40 HEAB CC1(C)[C@]2(C)CC[C@]1(C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)OC2=O 100845290 BNANOFNJKOWXHE-FGZHOGPDSA-N 400.475 2.181 0 40 HEAB CCN1CCN(c2ccc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2C)CC1 102120180 DTSDTHGDMBBZOI-PMACEKPBSA-N 424.545 2.417 0 40 HEAB CCOC(=O)[C@@H]1[C@H](c2ccc(C(F)(F)F)cc2)NC(=O)N[C@@]1(O)C(F)(F)F 106213368 AKFKHWOUHZIMIU-KWBADKCTSA-N 400.275 2.490 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCSC(C)(C)C 113941962 OZIYQYOQGAUEBD-UHFFFAOYSA-N 400.566 2.277 0 40 HEAB COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc4c(c3)OCCO4)n2)cc1 223765649 LWXCICKMMRIBFC-UHFFFAOYSA-N 417.443 2.337 0 40 HEAB Cc1cccc(C2(C(=O)N3CCC[C@@](C(N)=O)(c4ccccn4)C3)CCOCC2)c1 257221885 DQYIGLXMRYGCOO-DEOSSOPVSA-N 407.514 2.484 0 40 HEAB CN(C)S(=O)(=O)N1CC[C@@H](c2ccnc(Nc3cc(C(F)(F)F)ccn3)n2)C1 257303944 SJJJWSZSJZUPPR-LLVKDONJSA-N 416.429 2.230 0 40 HEAB COC[C@H](C)NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1 408617936 FETMFKSTBBQYHY-HNNXBMFYSA-N 422.503 2.050 0 40 HEAB COC[C@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 408620033 JBKYLWCAAZURNX-KRWDZBQOSA-N 420.531 2.346 0 40 HEAB CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 504248956 ZDADBIPRYSLBQP-AYMMHLMVSA-N 407.495 2.365 0 40 HEAB biogenic C[C@H](O)[C@](C)(CNC(=O)NC[C@@H](N1CCOCC1)C(F)(F)F)Cc1ccccc1 511637746 BXUJDRHSSLZZJE-WDYCEAGBSA-N 417.472 2.179 0 40 HEAB O=C(NCc1ccncc1OC[C@H]1CCOC1)N[C@@H](CO)Cc1c[nH]c2ccccc12 514116929 NYVUNGQPKNDWDM-QFBILLFUSA-N 424.501 2.381 0 40 HEAB Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)C2CCN(c3ccc4nnnn4n3)CC2)C1 606217806 YYCNULRSAZNHDC-SJLPKXTDSA-N 405.506 2.449 0 40 HEAB CC(=O)N1CCC(CC(=O)NCCc2ccncc2)(N2Cc3ccccc3C2=O)CC1 1548347888 CMOGCCBJVOAWNH-UHFFFAOYSA-N 420.513 2.168 0 40 HEAB Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)Nc1ccc(F)cc1NS(C)(=O)=O)C2=O 1566853351 BYDBAEXNSURWEH-NSHDSACASA-N 419.434 2.129 0 40 HEAB CC(=O)N1CCN(c2ncnc3[nH]cnc23)C[C@H](Cc2cccc3ncccc23)C1 2037844584 XZWZASCBGWPXEE-MRXNPFEDSA-N 401.474 2.429 0 40 HEAB CCOC(=O)N1CCC(N2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)CC1 2037946972 NRVIKZCKHUXFKM-FQEVSTJZSA-N 412.914 2.403 0 40 HEAB O=C1CCC(=O)N1CNc1ccc(Cc2ccc(NCN3C(=O)CCC3=O)cc2)cc1 792399 XHQIZTZREXLDOR-UHFFFAOYSA-N 420.469 2.314 0 40 HEAB Cc1ccc(N(CC(N)=O)[C@H]2SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)cc1 1018916 ZMEXYPHYNNHILJ-SFHVURJKSA-N 413.455 2.207 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)NCc2ccco2)cc1 2675028 ZJAGTDQJAZLFTM-UHFFFAOYSA-N 414.439 2.417 0 40 HEAB CCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 2686398 CUCRBGYCHJKIFM-UHFFFAOYSA-N 411.505 2.134 0 40 HEAB CN(Cc1ccccc1)C(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 3007649 QUEPXVUCGIWOLW-UHFFFAOYSA-N 419.481 2.341 0 40 HEAB O=C(CSc1nnnn1-c1ccc(Cl)cc1)NC(=O)NCc1ccccc1 3492921 CIWQBPBKXNKKQI-UHFFFAOYSA-N 402.867 2.434 0 40 HEAB Cc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C 4323139 AFPRJDPVWIIAID-UHFFFAOYSA-N 401.532 2.185 0 40 HEAB Cc1ccccc1Cn1c(=O)c2c(nc3n(C[C@H]4CCCO4)c(C)c(C)n23)n(C)c1=O 4386524 JBBDCUNUOWYWOR-GOSISDBHSA-N 421.501 2.302 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(N)=O)cc3)C2)cc1 4703721 BLAVFQKQXQYMIU-MRXNPFEDSA-N 401.488 2.133 0 40 HEAB COc1cccc(C(=O)N2CCC(NC(=O)[C@H](Cc3ccccc3)NC(C)=O)CC2)c1 4897638 PXWQJFVNTHJCET-QFIPXVFZSA-N 423.513 2.163 0 40 HEAB COc1cccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1 5868246 OOPHEDDNTJHOEG-ZHACJKMWSA-N 418.471 2.141 0 40 HEAB C[C@H](C(=O)NCC1CCCCC1)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 5931565 IASLWXRHPMDUJW-GOSISDBHSA-N 416.566 2.479 0 40 HEAB CC1(C)Cc2c(sc3c2c(=O)n(CC(=O)O)c(=O)n3Cc2ccccc2)CO1 6669673 VGYGYCFKYVUSQM-UHFFFAOYSA-N 400.456 2.209 0 40 HEAB C[C@H]1CCCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1 6881943 TZGUXJRVFZFCJH-AWEZNQCLSA-N 415.943 2.031 0 40 HEAB Cc1cccc(C)c1NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1 7219914 WSMKUPQBMHUXKL-UHFFFAOYSA-N 421.544 2.450 0 40 HEAB O=C(CSc1nnc(C2CC2)o1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 8245358 CNCGCMUHLKGREM-HNNXBMFYSA-N 407.517 2.255 0 40 HEAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(C)Cc1cccc(OC)c1OC 8325176 VAJQURLKINVDMA-UHFFFAOYSA-N 408.476 2.492 0 40 HEAB COc1cc(NC(=O)C2CCN(c3ncnc4[nH]cnc34)CC2)cc(OC)c1OC 9060437 NPTIBGHVWBKTNQ-UHFFFAOYSA-N 412.450 2.234 0 40 HEAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C=O)CC3)ccc2Cl)cc1 10112080 LFTCCZGJYWETHJ-UHFFFAOYSA-N 421.906 2.363 0 40 HEAB COc1ccc(CN(C)CC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)cc1OC 11292140 VSHUZNDKUVPFOP-UHFFFAOYSA-N 400.435 2.221 0 40 HEAB Cn1/c(=N\C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc3c(cc21)OCCO3 11612395 BEDUTCVBGKUWQE-QURGRASLSA-N 423.450 2.406 0 40 HEAB COc1ccc2c(c1)O[C@]1(CCCN(C(=O)c3ccc(O)nc3)C1)CN(C(C)=O)C2 12365445 PFIFYBZSSLIIAF-QFIPXVFZSA-N 411.458 2.212 0 40 HEAB COc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3ccnn3C)nc2c1 12444206 BDXWZKUWRQRHNR-UHFFFAOYSA-N 415.519 2.408 0 40 HEAB COC(=O)[C@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 13000102 KLLCWMJNWKSGMU-AWEZNQCLSA-N 424.906 2.209 0 40 HEAB O=C(NCC(=O)N1CCc2ccccc21)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13235764 AKECWTNEQIVEOP-GOSISDBHSA-N 406.442 2.052 0 40 HEAB Nc1nc(N2CCOCC2)nc2c1[C@H](C(=O)Nc1ccc(Cl)cc1)CC(O)=N2 13637524 MMSUPSAFAKODDK-GFCCVEGCSA-N 402.842 2.263 0 40 HEAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)c1 14252051 CUFAFXYDWGLBKP-JOCHJYFZSA-N 424.501 2.234 0 40 HEAB Cc1cccc(N2C[C@H](C(=O)Nc3ccc(N4CCN(C)CC4)nc3)CC2=O)c1C 14519959 IRVKCEOIERFHIY-GOSISDBHSA-N 407.518 2.442 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2cccc(C(C)=O)c2)c1 16322015 JVNFATXBVNVEMA-UHFFFAOYSA-N 406.460 2.166 0 40 HEAB COc1cc(CN2CCc3[nH]c(-c4cccnc4)nc(=O)c3CC2)cc(OC)c1OC 19549892 QJONMBVJIOLPRL-UHFFFAOYSA-N 422.485 2.459 0 40 HEAB CN1c2ncccc2C(=O)N[C@@H]1c1ccc(NC(=O)c2ccc(C(N)=O)cc2F)cc1 19590941 KSYMEEJVVRPZPW-IBGZPJMESA-N 419.416 2.450 0 40 HEAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H]1COc2ccccc2O1 20110469 PNKXVKXAGDSSHN-SFHVURJKSA-N 406.460 2.160 0 40 HEAB Cc1ccc2c(c1)C(=O)N(CCC(=O)NCC1(N3CCOCC3)CCCCC1)C2=O 23736692 NCKBBDVPLLNLRE-UHFFFAOYSA-N 413.518 2.132 0 40 HEAB C[C@H]1Cc2cc(C(=O)OCC(=O)N(C)Cc3ccsc3)ccc2N1S(C)(=O)=O 24760778 IBGACQDFLUSDHL-ZDUSSCGKSA-N 422.528 2.274 0 40 HEAB COc1ccccc1N1CCN(C(=O)CSc2nc3ccccc3c(=O)n2C)CC1 29842258 ZBZOEWRTFSVWIA-UHFFFAOYSA-N 424.526 2.383 0 40 HEAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(C3CC3)C2)c1 32727175 KWBDRKSRDDHHIT-HNNXBMFYSA-N 413.499 2.461 0 40 HEAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCC(N)=O)cc3)C2=O)o1 33526331 OXISVTCTVUUSMJ-OVCLIPMQSA-N 416.411 2.167 0 40 HEAB COC(=O)C1=C(CN2CCCC[C@H]2C)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 34087018 JEWBGQYMZCBVPN-YJYMSZOUSA-N 403.479 2.359 0 40 HEAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCN(C(=O)OCC)CC1 35999884 AVVUKPXLSGTHFR-UHFFFAOYSA-N 420.441 2.196 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)N3CCC[C@H](c4nnc5ccccn45)C3)CC2=O)c1 40059532 KDNJKMGREQPDCT-IRXDYDNUSA-N 419.485 2.497 0 40 HEAB CCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2)C1 40133148 QQVKVJRLYJVYCG-QAPCUYQASA-N 423.535 2.194 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 40159523 VDCWHRWMFWHEBT-MRXNPFEDSA-N 422.894 2.451 0 40 HEAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1 44901710 LRUZTFLRRBGVAA-CQSZACIVSA-N 409.483 2.325 0 40 HEAB CCN1CCN(CCCNC(=O)c2cccc(C)c2I)CC1 48217853 YKTYZCZOHYMVMG-UHFFFAOYSA-N 415.319 2.357 0 40 HEAB CS(=O)(=O)c1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)N2CCCC2)cc1 48325454 VDSPYNONCIPGBR-IBGZPJMESA-N 408.545 2.206 0 40 HEAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)N3CCCCCC3)ccc2=O)cc1 49410494 AKTOQQHOJGGIRW-UHFFFAOYSA-N 403.504 2.360 0 40 HEAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NC(C)C)c2=O)c1 57428032 MNYDHWLUBQHRFL-UHFFFAOYSA-N 401.488 2.196 0 40 HEAB COC(=O)CN(Cc1cc(OC)cc(OC)c1)C(=O)[C@H]1CC(c2ccccc2)=NO1 57995105 TUXBVEOPYZDWJX-HXUWFJFHSA-N 412.442 2.399 0 40 HEAB C[C@@H](NC(=O)CS(=O)(=O)c1nnc(C2CC2)n1C)C12CC3CC(CC(C3)C1)C2 58006638 JDMZSNLNGORCJV-JSFDKUKPSA-N 406.552 2.187 0 40 HEAB Cn1nc(C(=O)N2CCC[C@@H]([C@H]3CC(=O)c4cc(Cl)ccc4O3)C2)ccc1=O 72396514 PVYYLIRTHIMCGG-KZULUSFZSA-N 401.850 2.320 0 40 HEAB O=C(COc1ccccc1)NC[C@H]1O[C@H](Cc2cc(-c3ccccn3)on2)CC[C@@H]1O 77263043 VPXCYARZFJPHSV-RCZSKKKRSA-N 423.469 2.383 0 40 HEAB biogenic,in-vitro CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 84690291 BWCPGWRDUCWIIR-LXJQNQESSA-N 406.519 2.432 0 40 HEAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1nnc(CCOc2ccccc2)s1 95116357 OPXNHSKKUWGAJO-UHFFFAOYSA-N 408.439 2.394 0 40 HEAB Cc1nn(C)c(C)c1S(=O)(=O)NCCc1csc2nc(-c3cccs3)nn12 96025613 WAFNCQXQNOPCEC-UHFFFAOYSA-N 422.561 2.391 0 40 HEAB Cn1nc(C(=O)N2CCC[C@]3(COCCN(Cc4cc[nH]n4)C3)C2)c2ccccc21 96076406 GXLWKGABSCYHQY-JOCHJYFZSA-N 408.506 2.051 0 40 HEAB CCc1ccc(N([C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 220276152 RHMFAWXHHSAIJV-AWEZNQCLSA-N 404.488 2.449 0 40 HEAB COc1ccc(C)cc1N([C@@H](C)C(=O)NCCN(C)c1ccccc1)S(C)(=O)=O 220345562 QRQMAYFVWAZOLV-KRWDZBQOSA-N 419.547 2.411 0 40 HEAB O=C(NCCN1CCOCC1)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1 223081515 PQKUPMOGRAYTJI-UHFFFAOYSA-N 411.477 2.481 0 40 HEAB CC(=O)c1cccc(N(CC(=O)NCCOc2ccc(C)c(C)c2)S(C)(=O)=O)c1 223878302 MZVNKLKRNFOMDO-UHFFFAOYSA-N 418.515 2.467 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)NCc2nc(-c3ccc(OC)cc3)no2)c1 223907991 BKLWIOPGMGNEKR-UHFFFAOYSA-N 403.416 2.010 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nnc(SC(C)C)s2)cc1 225630146 PACVCDFGEQTSIQ-UHFFFAOYSA-N 416.550 2.306 0 40 HEAB Cc1cc(N2CCC(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)ccn1 253403178 PMBCDPVHRTYROP-UHFFFAOYSA-N 416.547 2.287 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)NCCOc2cccc(C)c2C)Oc2ccccc21 260951657 YUOVSFKPEJAXGC-HXUWFJFHSA-N 418.515 2.416 0 40 HEAB Cc1cccc(CN2C[C@H]3Cc4nnc(C(=O)NCc5ccccc5)n4C[C@H]3C2)n1 306127359 FWRSIHHKEGEYJR-RTBURBONSA-N 402.502 2.216 0 40 HEAB O=c1c(=O)n2c(nn1C1CCCC1)CO[C@]1(CCN(Cc3ccc(Cl)cc3)C1)C2 306127731 GFTUCFBSYVSXLL-NRFANRHFSA-N 416.909 2.348 0 40 HEAB CCC(=O)N1CC[C@@]2(C1)CN(Cc1ccccn1)S(=O)(=O)c1ccccc1O2 306127820 GIJZPTLDIVALAA-HXUWFJFHSA-N 401.488 2.046 0 40 HEAB Cc1ccc(CC(=O)N2CC[C@H](c3nc4ccc(N5CCOCC5)cn4n3)C2)cc1 306140909 VGOWNMJQGHSRNW-IBGZPJMESA-N 405.502 2.433 0 40 HEAB O=S1(=O)c2cccnc2O[C@H]2CN(Cc3ccncc3)C[C@@H]2N1Cc1ccccc1 306141660 WDEXTHSVLOXMHB-PMACEKPBSA-N 422.510 2.313 0 40 HEAB COCCCNC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 408533030 PHXGMVYORKBMES-UHFFFAOYSA-N 418.515 2.360 0 40 HEAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(NC(=O)NCC(C)C)cc2)CC1 408592960 LDVLPALQCSRVER-UHFFFAOYSA-N 411.524 2.428 0 40 HEAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCCCn1ccnc1 408616290 FWMBVVOAFAUEGP-UHFFFAOYSA-N 416.478 2.424 0 40 HEAB CC(C)C(=O)N1CCCCCCCNCc2cc(C(=O)NCCC(N)=O)ccc21 643583745 JTIKVQCWPSQNEI-UHFFFAOYSA-N 402.539 2.335 0 40 HEAB C[C@@H](C(=O)N1CCN(CC(F)(F)F)CC1)n1nc(-c2ccc(F)cc2)ccc1=O 1848561504 UEMUIBHHNVZXDZ-ZDUSSCGKSA-N 412.387 2.317 0 40 HEAB COc1ccc(CN2CCC[C@@]3(CC(C(=O)NCCCn4ccnc4)=NO3)C2)cc1 2056226670 XMZLKTMTLPKYBG-JOCHJYFZSA-N 411.506 2.209 0 40 HEAB Cn1c(=O)c2c(nc(Oc3ccc4c(c3)OCO4)n2Cc2cccc(F)c2)n(C)c1=O 789688 GCGJPJWHESQKOF-UHFFFAOYSA-N 424.388 2.142 0 40 HEAB biogenic CC[C@H](C)NC(=O)Cn1c(=O)n(-c2cc(OC)cc(OC)c2)c(=O)c2ccccc21 4877761 OSMZKXLEEHKZII-AWEZNQCLSA-N 411.458 2.084 0 40 HEAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccncc2)cc1 4895562 XLHFEJDMGVYMHB-MRXNPFEDSA-N 423.560 2.166 0 40 HEAB CCCn1c(COC(=O)[C@@H]2C[C@H]2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 4958616 RIEFSQGPJVEUHK-GDBMZVCRSA-N 421.519 2.166 0 40 HEAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(O)cc2)c1 5060810 OQBFFGCUFARCQS-UHFFFAOYSA-N 412.851 2.091 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nncn2C)c1 5126683 UOXXKKKVZRIPHD-UHFFFAOYSA-N 417.944 2.230 0 40 HEAB C[C@H](NC(=O)c1ccccc1Cl)C(=O)O[C@H](C)C(=O)Nc1ccc(C(N)=O)cc1 5230044 ZWJGPYAWRZVHSO-NWDGAFQWSA-N 417.849 2.128 0 40 HEAB CCOC(=O)CSCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 5413865 NUTCOUDEXUJQAQ-UHFFFAOYSA-N 414.549 2.404 0 40 HEAB CC(=O)N1CCN(C(=O)CCC(=O)Nc2ccc(N3CCCCCC3)cc2)CC1 8146626 PBTDXBXUKSVLSY-UHFFFAOYSA-N 400.523 2.476 0 40 HEAB O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCc2ccccc21 8324749 BKATZWVBEZWIAG-UHFFFAOYSA-N 417.506 2.111 0 40 HEAB Cc1noc(C)c1CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 8328457 NRPMBAQVUJCVEM-UHFFFAOYSA-N 404.426 2.361 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)CSc2nnc(C3CCCCC3)o2)cc1 9166778 KXBBHMAFPNYTCF-UHFFFAOYSA-N 424.548 2.216 0 40 HEAB C[C@H](NC(=O)CCn1nc(-c2cccs2)oc1=O)c1ccc(-n2cncn2)cc1 9336515 UHIHZJHXMOSBMG-ZDUSSCGKSA-N 410.459 2.413 0 40 HEAB Cc1ccn2c(=O)cc(CN3C(=O)N[C@](C)(c4ccc5c(c4)CCC5)C3=O)nc2c1 9752547 XLWPFVCJHJGBJK-HSZRJFAPSA-N 402.454 2.459 0 40 HEAB Cc1ccc(-n2ncc3c(=O)n(NC(=O)COc4ccc(F)cc4)cnc32)cc1C 10252124 IIEBXQCPNAWICZ-UHFFFAOYSA-N 407.405 2.487 0 40 HEAB CCc1c(C)nc2cc([C@@H]3CCCN(C(=O)CCCN4CCCC4=O)C3)nn2c1O 12134729 MPQGXBXCMSJVLT-MRXNPFEDSA-N 413.522 2.414 0 40 HEAB CNS(=O)(=O)c1ccc(C)c(C(=O)NCc2ccc(CN3CCCC3)cc2)c1 12776331 FLTSBLWHENVGPV-UHFFFAOYSA-N 401.532 2.429 0 40 HEAB COc1ccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)NCc3cccc(OC)c3)[C@H]4C2=O)cc1 12892564 ZTZTWLCKGWFFER-CIEVZJJWSA-N 420.465 2.307 0 40 HEAB NC(=O)[C@H]1CC(C(=O)Nc2ccc(N3CCCCC3)nc2)=NN1c1ccc(F)cc1 12981531 VJNYMYYVCCRGBD-GOSISDBHSA-N 410.453 2.270 0 40 HEAB C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccs2)CC1 13069864 ZIMJGJHATQPSIV-ZDUSSCGKSA-N 404.517 2.052 0 40 HEAB CCOCCCNC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13680064 JLXSGWZVZKKSEO-HXUWFJFHSA-N 418.515 2.327 0 40 HEAB CSCC[C@H]1N[C@@]2(C(=O)Nc3c(C)cccc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12 15958921 FRCWUYJLWKGFRZ-DBHNTLKXSA-N 413.543 2.411 0 40 HEAB biogenic CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3c(C)cc(=O)oc3C)ccc21 16331184 FCXIOXNEQHZNIP-UHFFFAOYSA-N 419.455 2.009 0 40 HEAB CCOc1ccc(-n2c(=O)[nH]c(O)c([C@@H]3NCCc4c3[nH]c3ccccc43)c2=O)cc1 17015138 NXVINTHIBRDKNQ-FQEVSTJZSA-N 418.453 2.347 0 40 HEAB biogenic CCOc1ccc([C@@H]2C/C(=C3\C(=O)N=C(O)N(Cc4ccccc4)C3=O)NN2)cc1 17043976 FBZCIFFHRFHVGC-NSURYPBFSA-N 406.442 2.361 0 40 HEAB Cc1ccc([C@@H](CN2CCOCC2)NS(=O)(=O)c2cccc3nsnc23)cc1 19079086 HIADXKFVHYDXTN-QGZVFWFLSA-N 418.544 2.352 0 40 HEAB COc1ccc(S(=O)(=O)N2CC[C@@H](c3nc(-c4ccccn4)cc(=O)[nH]3)C2)cc1 19556966 XZMBJKVZOLFWRO-CQSZACIVSA-N 412.471 2.019 0 40 HEAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(O)[nH]c(=O)n(-c2cccc(C)c2)c1=O 20610813 WAKULIFBFQLCSG-FQEVSTJZSA-N 418.453 2.265 0 40 HEAB biogenic O=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cnc2ccccc2n1 21897630 AZSAWKXUUHSSNT-UHFFFAOYSA-N 413.455 2.008 0 40 HEAB CC(=O)c1ccc(N2CCN(CN3C(=O)NC4(CCCCC4)C3=O)CC2)c(F)c1 23653927 AXSZQCVJRMMRNL-UHFFFAOYSA-N 402.470 2.363 0 40 HEAB O=C1CCc2cc(OCC(=O)N3CCN(Cc4ccc5c(c4)CCO5)CC3)ccc2N1 29929128 UWWCITIOYOYKBJ-UHFFFAOYSA-N 421.497 2.229 0 40 HEAB CC(C)C[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 34863312 LEQUTOJMBFZCMC-WNRNVDISSA-N 412.486 2.309 0 40 HEAB C[C@@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1 35268855 GJDIDMARLQIABW-NVXWUHKLSA-N 413.971 2.341 0 40 HEAB CN(C)[C@@H](CNC(=O)C1=C(c2ccccc2)S(=O)(=O)CCO1)c1ccc(F)cc1 36359940 OSDNMZAJOSHXFS-SFHVURJKSA-N 418.490 2.358 0 40 HEAB Cc1nc2ccccc2c(=O)n1CCCC(=O)NCc1cccnc1-n1cccn1 40088999 JRMGLRZUTRVYIF-UHFFFAOYSA-N 402.458 2.382 0 40 HEAB CCN(CC)C(=O)c1cccc(NC(=O)c2ccc3c(=O)n(CC)c(=O)[nH]c3c2)c1 40146559 BVDPEDOLSSICNY-UHFFFAOYSA-N 408.458 2.444 0 40 HEAB O=C(COC(=O)c1ccccc1Cc1nc2ccccc2c(=O)[nH]1)NCC(F)(F)F 43286641 XLYDFVFRFQPTMB-UHFFFAOYSA-N 419.359 2.349 0 40 HEAB COC(=O)c1ccc(C)c(S(=O)(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c1 44770935 BTRUXZADCGBCBI-CYBMUJFWSA-N 411.501 2.225 0 40 HEAB CCCN(C)c1nccn2c(=O)n(CC(=O)Nc3cccc(Br)c3)nc12 49400378 HHFUKYZTMPZJNA-UHFFFAOYSA-N 419.283 2.138 0 40 HEAB COc1cccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1 57272234 KABMVMMFHQYCEO-MDZDMXLPSA-N 415.515 2.283 0 40 HEAB Cn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Br)cc2F)c1=O 57525587 KSDHEMYXWGXBCT-UHFFFAOYSA-N 406.211 2.241 0 40 HEAB Cc1cccc(C(=O)N2CCCN(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1 58102812 LWLXBGMVYSJIHN-UHFFFAOYSA-N 416.503 2.022 0 40 HEAB C[C@H]1CN2C[C@H](O)C[C@H]2CN1Cc1cn(CC(=O)NCc2ccco2)c2ccccc12 72324780 RYHDLZOKPOYHLP-YSIASYRMSA-N 422.529 2.190 0 40 HEAB C[C@H](NC(=O)c1ccccn1)C(=O)N1Cc2ccccc2O[C@]2(CCCN(C)CC2)C1 72395008 MKGIPLOZOWOIHP-UUOWRZLLSA-N 422.529 2.476 0 40 HEAB COc1ccc([C@H](CC(=O)O)NC(=O)CNC(=O)c2ccc(C)s2)cc1OC 95393699 DPDLJCOLXIJWPV-ZDUSSCGKSA-N 406.460 2.136 0 40 HEAB COc1ccc(C(=O)N2CCC([C@@H](O)c3ccc(F)cc3)CC2)cc1-n1cnnn1 96006008 MNBNIQYJYFWOEJ-FQEVSTJZSA-N 411.437 2.396 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(c3cc(-n4cncn4)ncn3)C2)cc1 96105257 UXWLZVKKAIULOF-MRXNPFEDSA-N 421.461 2.089 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOC)c2ccc(F)cc2)cc1 107700339 BZRIPCRUPPJCLT-UHFFFAOYSA-N 410.467 2.182 0 40 HEAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1 222957769 GPSOLOGVJSWATH-HNNXBMFYSA-N 400.475 2.418 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)N(C)Cc2cc(OC)ccc2OC)ccc1OC 223880090 PAELIAOHBBLVEV-UHFFFAOYSA-N 422.503 2.283 0 40 HEAB Cc1nc(C)c(S(=O)(=O)N2CC[C@@H](c3ncncc3-c3ccnc(N)c3)C2)s1 257335834 YMBIUAXWKVJEER-CQSZACIVSA-N 416.532 2.372 0 40 HEAB Cc1cc(C)cc(CN2CC[C@]3(C2)Cn2c(nn(C4CCCC4)c(=O)c2=O)CO3)c1 306128726 HJBJGFOJLZALIO-QHCPKHFHSA-N 410.518 2.312 0 40 HEAB O=C(CNC(=O)CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCc2ccccc2C1 588229881 OFWFRMCLATWYEM-UHFFFAOYSA-N 423.557 2.410 0 40 HEAB CC(=O)N1CCCc2cc(S(=O)(=O)N(CCC(N)=O)c3cccc(C)c3)ccc21 623085688 LBTYSQFGKJNQCO-UHFFFAOYSA-N 415.515 2.365 0 40 HEAB C[C@@H]1Cc2c[nH]nc2[C@H](C(=O)N(C)CCN(C)C(=O)[C@H]2C[C@@H](C)Cc3c[nH]nc32)C1 646686263 LNWHLEHSZXNZPC-MHGIMSBQSA-N 412.538 2.082 0 40 HEAB Cc1ncnc(C(=O)N2CCC3(CC2)OCCn2c(CN(C)CC4CC4)cnc23)c1C 2055794311 GJSISPMMGVBMSA-UHFFFAOYSA-N 424.549 2.293 0 40 HEAB COC(=O)C1=CC(=O)N2C(=NC(C)=C(C(=O)OC)[C@@H]2c2cccc(OC)c2)S1 1441843 NNYHUGCEGZOXEX-INIZCTEOSA-N 402.428 2.185 0 40 HEAB C[C@@H]1C[C@@H](C)CN(C(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1 3007666 DZCXRGVFBIBIQM-IAGOWNOFSA-N 411.502 2.187 0 40 HEAB CCOC(=O)[C@H](C)Sc1ccc2nnc(CCNC(=O)c3ccc(C)cc3)n2n1 4358493 IMTKJVXJJLVYHV-AWEZNQCLSA-N 413.503 2.449 0 40 HEAB CCCC[C@]1(C(=O)OCC)N[C@@H](c2ccccc2OC)[C@H]2C(=O)N(CC)C(=O)[C@H]21 4884969 QNVKQTDEHSVIKW-ORGXJRBJSA-N 402.491 2.453 0 40 HEAB C[C@@H](CCc1ccccc1)NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2 6786950 XUITXFXEKAMSDI-INIZCTEOSA-N 418.515 2.216 0 40 HEAB CCn1c(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)nnc1C1CC1 7618615 SVTVFSTYZOZDDZ-INIZCTEOSA-N 420.560 2.488 0 40 HEAB CC[C@H](C)N(C(=O)CSc1nnc(C2CC2)n1C1CC1)[C@@H]1CCS(=O)(=O)C1 7904047 SMCJTQDMDOZCSM-SWLSCSKDSA-N 412.581 2.397 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)OC 8345796 MIGSWGMUYBVDTN-QAPCUYQASA-N 410.536 2.100 0 40 HEAB COC(=O)c1ccc(C(=O)OCc2nc(N)nc(Nc3ccccc3OC)n2)cc1 8721378 CSTXQUOEHRLGIM-UHFFFAOYSA-N 409.402 2.350 0 40 HEAB O=C(NCc1cn2ccccc2n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 8778693 SQHBBLQCPZHXKB-KRWDZBQOSA-N 418.906 2.457 0 40 HEAB CC(C)(C)NC(=O)CN1CCCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 8882614 MPYABLDIKBEIAI-UHFFFAOYSA-N 417.941 2.313 0 40 HEAB COC(=O)C[C@@H](NC(=O)CNC(=O)c1ccc(OC(F)F)cc1)c1ccccc1 9314838 GHJBGAMMIUDPIE-MRXNPFEDSA-N 406.385 2.438 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)CC1 10904888 CWTQWRXGVNEQLS-UHFFFAOYSA-N 418.563 2.226 0 40 HEAB Cc1cc(N2CCN(C(=O)CCNC(=O)c3cccs3)CC2)nc(C(C)C)n1 11077366 ZVHIPCBRPMZYCI-UHFFFAOYSA-N 401.536 2.439 0 40 HEAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@H](NC(=O)C[C@@H]2CCS(=O)(=O)C2)C1 12238349 WUMHGXUMLKIJSL-WMLDXEAASA-N 414.531 2.493 0 40 HEAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cc(Cl)ccc1F 12767556 FVIGBFILLOZOTQ-UHFFFAOYSA-N 412.870 2.430 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 12832133 TTXUNIPKJYGGSI-GOSISDBHSA-N 414.487 2.347 0 40 HEAB COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1CCN(c2ccccn2)CC1 13788355 GZURQHZMFMIJMC-UHFFFAOYSA-N 407.474 2.419 0 40 HEAB O=C(NCc1nnc2ccccn12)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1 14170821 MGAXKXUKPJXRSE-QGZVFWFLSA-N 401.426 2.206 0 40 HEAB Cc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)c(O)c1 14248025 YHUNBSWYHYCLHC-MRXNPFEDSA-N 418.471 2.264 0 40 HEAB O=C(c1cccs1)N1CCc2nc([C@H]3CCCN(C(=O)C4CC4)C3)[nH]c(=O)c2C1 19342736 KUYMUOYDOKAGOF-AWEZNQCLSA-N 412.515 2.146 0 40 HEAB O=C(c1ccccc1F)N1CCN(C(=O)[C@@H]2CC(=O)N(c3cccc(F)c3)C2)CC1 19347586 OZZQCLSSKGPWDO-OAHLLOKOSA-N 413.424 2.302 0 40 HEAB O=C(NC[C@@H](c1cccnc1)N1CCOCC1)C1(c2ccccc2F)CCOCC1 19662282 KIRMJSHOCHRDGE-NRFANRHFSA-N 413.493 2.459 0 40 HEAB C[C@@H]1CN(S(=O)(=O)c2ccc(CC(=O)N(C)C)cc2)c2ccccc2NC1=O 19719823 HWCBVNOWMSYKAV-CQSZACIVSA-N 401.488 2.101 0 40 HEAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@H]1c1ccc(O)c(OC)c1 19818156 FUBZXRVJNCWFDC-PMACEKPBSA-N 423.469 2.165 0 40 HEAB COc1ccc(OC)c(CN2CCN(C(=O)[C@@H]3Cc4ccccc4C(=O)O3)CC2)c1 23150140 JQVXVIRCFAVGIV-NRFANRHFSA-N 410.470 2.130 0 40 HEAB CCCOc1ccccc1N1C(=O)C[C@H](N(C)Cc2nc3ccccc3c(=O)[nH]2)C1=O 24527548 KVNMDXZBWRSKLQ-SFHVURJKSA-N 420.469 2.476 0 40 HEAB Cc1ccc(NC(=O)CN(C)C(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2)cc1 32795070 NTBZOPMNRQSPRM-LJQANCHMSA-N 415.515 2.245 0 40 HEAB O=C(NCCC(=O)N1CCC[C@H]1C(=O)NCC(F)(F)F)c1ccccc1Cl 32809575 SKLJEMZDWXYJTJ-ZDUSSCGKSA-N 405.804 2.129 0 40 HEAB O=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)C1(c2ccccc2)CCOCC1 44003802 OMXYNVCOLXWYJO-UHFFFAOYSA-N 406.548 2.055 0 40 HEAB O=C(CN1CCC[C@H](C2OCCO2)C1)Nc1ccccc1C(=O)NC1CCCC1 69221984 IKMIFAVVYFRGMG-INIZCTEOSA-N 401.507 2.382 0 40 HEAB CC(C)(C)OC(=O)NC[C@H]1CCCC[C@H]1NC(=O)c1ccc(OCC(N)=O)cc1 72297620 UYRLWDDYFPYXAH-NVXWUHKLSA-N 405.495 2.364 0 40 HEAB COc1ccc(OC)c([C@H](O)CNC(=O)[C@@H]2CCCN(C(=O)NC3CCCC3)C2)c1 72311860 GFAHCYQVUJSHCL-DNVCBOLYSA-N 419.522 2.218 0 40 HEAB CC(=O)N1CCN(C(=O)CCCc2ccccc2)C[C@H](Cc2cc(N(C)C)ncn2)C1 72355231 SFJDWOWIUGIADH-OAQYLSRUSA-N 423.561 2.415 0 40 HEAB COc1ccc(C(=O)NC[C@H](C)C(=O)OC(C)C)nc1I 95444491 GLWRSXBHFOSAJJ-VIFPVBQESA-N 406.220 2.012 0 40 HEAB O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CC[C@@]2(O)CCCC[C@@H]2C1 96125603 LLESRLFUSKXXRE-NQIIRXRSSA-N 406.548 2.241 0 40 HEAB O=C([C@H]1CC(=O)N(c2n[nH]c3ccccc23)C1)N1CCN(Cc2ccccc2)CC1 96344035 KHJRFYZRKJVOAA-SFHVURJKSA-N 403.486 2.260 0 40 HEAB COc1ccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 101154334 QWZASYGGEXFFEY-ZESOOZHZSA-N 413.470 2.477 0 40 HEAB COc1ccc(OC)c([C@H](C)NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)c1 225361195 KGIPNGCAHCDDNM-AWEZNQCLSA-N 422.503 2.356 0 40 HEAB COc1cccc2cc(C(=O)N[C@@H](CN3C(=O)COC3=O)c3ccccc3)c(=O)oc12 225637381 XKPCPQOVHHUGFS-INIZCTEOSA-N 422.393 2.252 0 40 HEAB C[C@@H]1C[C@@H]1C(=O)N1CCCC[C@H]1c1nc(O)c2c(n1)CN(C(=O)c1ccncc1)CC2 253591720 PQELZNRWMQQDON-LJHODMEESA-N 421.501 2.485 0 40 HEAB CN(C)c1ncc(CN2CCO[C@H](c3cc(CCOc4ccccc4)[nH]n3)C2)cn1 257227891 FRKGWGQPGUFWNF-NRFANRHFSA-N 408.506 2.461 0 40 HEAB Cc1cc(C)n(-c2ccc(N3CCN(c4nccc(C(F)(F)F)n4)CC3)nn2)n1 301346859 TWGCGCPENYOGGL-UHFFFAOYSA-N 404.400 2.415 0 40 HEAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ncccn1 409164463 IWEPYBBXAYMTKJ-UHFFFAOYSA-N 411.491 2.057 0 40 HEAB O=C(NCCCCCc1nnc2ccccn12)c1c(-n2cnnn2)sc2c1CCC2 524732300 ILBPWLQPTTUWNL-UHFFFAOYSA-N 422.518 2.398 0 40 HEAB COC(=O)C[C@@H](c1c(O)n(C)c(C)cc1=O)c1cc2cccc3c2n(c1=O)CCC3 1547206018 DHIREMONIXUDQB-MRXNPFEDSA-N 408.454 2.355 0 40 HEAB O=C(c1ccccc1S(=O)(=O)C(F)F)N1C[C@H]2CN(c3nccs3)C[C@H]2C1 1888879645 CNJOAQGVNDSNCS-TXEJJXNPSA-N 413.471 2.348 0 40 HEAB CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)cc1 987742 UHIGWJCDMCRJEH-OAHLLOKOSA-N 424.544 2.317 0 40 HEAB COC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@H]1c1ccc(OC(C)=O)c(OC)c1 2251282 QJYKSDGDVKZCRK-QFYYESIMSA-N 404.444 2.442 0 40 HEAB CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc(F)c2)c2c(n(C)c(=O)n(C)c2=O)N1 4291696 WOKUYCNWIDADFN-MRXNPFEDSA-N 401.438 2.254 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1C 5229355 PQCFSLPKFSQNIU-XPYUAMARSA-N 424.563 2.454 0 40 HEAB C[C@H]1CCC[C@@H](NC(=O)[C@@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2Cl)[C@@H]1C 6542725 SSHTUNBPVFPNPK-XSUJLISDSA-N 416.927 2.474 0 40 HEAB O=C1Cc2cc(S(=O)(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)ccc2N1 8040224 BRKAINCHGBSZCJ-QGZVFWFLSA-N 400.456 2.478 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 8443739 WSBBGDJXMGENCV-GTENMVSRSA-N 424.478 2.400 0 40 HEAB COCCn1c(-c2ccc3ccccc3c2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 8617900 GHSZOGYYRHCYKZ-UHFFFAOYSA-N 403.442 2.153 0 40 HEAB O=C([C@@H]1CN(Cc2nnnn2-c2ccccc2)c2ccccc2O1)N1CCCCC1 8707018 FQLSOCDVKRIUFG-FQEVSTJZSA-N 404.474 2.442 0 40 HEAB O=C(Cn1cc(S(=O)(=O)c2ccc(F)cc2)c2ccccc21)N1CCOCC1 8865757 PFNVYALMDCSRML-UHFFFAOYSA-N 402.447 2.472 0 40 HEAB O=C(Nc1nccs1)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 9303048 BXIFMSGDYZJOII-JTQLQIEISA-N 409.518 2.187 0 40 HEAB Cc1cc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)no1 9413209 YZURUOGVMXSOLQ-UHFFFAOYSA-N 416.488 2.267 0 40 HEAB Cn1c(=O)c2cc(C(=O)NCCc3ccccc3)n(Cc3ccccc3)c2n(C)c1=O 11845090 RVNFSJGXDHIFAY-UHFFFAOYSA-N 416.481 2.060 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)NCCOc3ccccc3)CC2)c1 12881054 OACLHWXQUKSLSX-UHFFFAOYSA-N 417.531 2.398 0 40 HEAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)nc2ccccc12 13040595 FYWXOOXQEYZXJJ-UHFFFAOYSA-N 418.906 2.083 0 40 HEAB Cn1nnc2c(N3CCN(C(=O)Cc4ccc(-c5ccccc5)cc4)CC3)ncnc21 13532719 BMOMAFKGHVFXJK-UHFFFAOYSA-N 413.485 2.317 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccco3)CC2)cc1OC 17790710 VQYOXOYXWYKGQO-UHFFFAOYSA-N 422.503 2.356 0 40 HEAB COc1ccc(C(=O)N2CCC[C@@H](C3=NS(=O)(=O)c4ccccc4N3)C2)cn1 19561839 YNIPGKCEZPQQSD-CQSZACIVSA-N 400.460 2.155 0 40 HEAB Cc1cccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1 23387636 PIGWDDIGMRNVDO-FQEVSTJZSA-N 418.559 2.358 0 40 HEAB CC(=O)c1cccc(OC[C@@H](O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)c1 24969433 PVYSFFFIASOIJA-SFHVURJKSA-N 422.416 2.364 0 40 HEAB CCCN(C[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2 29322570 LDUMWBSSMXVPIG-CQSZACIVSA-N 418.471 2.258 0 40 HEAB CCc1ccc(C(=O)Cn2cccc3c(=O)n(Cc4cccnc4)c(=O)nc2-3)cc1 32615722 HTUYYYQXTZTLTO-UHFFFAOYSA-N 400.438 2.398 0 40 HEAB COc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)cc1OC 33011359 CTOQJOKTYPYETF-ZDUSSCGKSA-N 405.418 2.110 0 40 HEAB C[C@H](NC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)c1ccc2c(c1)OCCO2 36751948 XFSVWEWKBVNRGZ-AWEZNQCLSA-N 401.463 2.280 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)N1CCN(C(=O)[C@@H]2C[C@H]2c2cccs2)CC1 38490390 NZVNTGRLIMPOCI-HUUCEWRRSA-N 411.483 2.131 0 40 HEAB COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)NCc2cccc(Cn3cncn3)c2)cc1 48367569 VMZLWZAUJCPKAF-VGMNTSGFSA-N 419.485 2.169 0 40 HEAB CC1CCN(S(=O)(=O)c2cccn(CC(=O)NCCC3=CCCCC3)c2=O)CC1 49409171 JLGGVEBOQASMJB-UHFFFAOYSA-N 421.563 2.276 0 40 HEAB CSCC[C@H](NC(=O)Cn1nc(-c2ccc3ccccc3c2)ccc1=O)C(=O)O 49547428 SQNLDTRSHVMWHY-SFHVURJKSA-N 411.483 2.386 0 40 HEAB O=C(NCCC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)OCC(F)(F)F 50026288 WFNCJJQUNBLECA-UHFFFAOYSA-N 414.384 2.172 0 40 HEAB O=C(NCCCn1nc2n(c1=O)CCCC2)c1c[nH]nc1-c1ccc(Cl)cc1 53989073 WNXQUKFPSRQQDM-UHFFFAOYSA-N 400.870 2.245 0 40 HEAB COCCN1C(=O)c2ccc(C(=O)NCCn3ccc4c(OC)cccc43)cc2C1=O 61721254 RMKWGYXYFZPNLG-UHFFFAOYSA-N 421.453 2.322 0 40 HEAB COc1ccc(-n2nc(C(=O)NCc3ccc(F)cc3F)c(=O)cc2OC)cc1 67350159 SVQPOCVMBHXIDF-UHFFFAOYSA-N 401.369 2.458 0 40 HEAB CN(C)CCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(C)(=O)=O 69980144 PYDRNXYNCQZBOK-UHFFFAOYSA-N 410.367 2.165 0 40 HEAB COCC(=O)N1CCC[C@@H]1c1nc(C)c2c(n1)N(Cc1ccc(OC)cc1)C(=O)C2 72371903 IDMIFZGBIQAWIP-GOSISDBHSA-N 410.474 2.193 0 40 HEAB O=C(NCc1ccn(C2CCCC2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 84558666 HCPJESJZHNXLPH-IBGZPJMESA-N 402.520 2.468 0 40 HEAB Cc1nn(C)c(C)c1CN(C(=O)CN1C(=O)[C@@H]2CC[C@@](C)(C1=O)C2(C)C)C1CC1 100773292 LJQHKXMZMBEAGW-JTSKRJEESA-N 400.523 2.339 0 40 HEAB Cc1ccc(Cn2ccs/c2=N/C(=O)COC(=O)Cn2c(C)csc2=O)cc1 103207180 VANYLDGNNKASAJ-CZIZESTLSA-N 417.512 2.109 0 40 HEAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)[C@H]1C[C@H]2CC[C@H]1C2 103242842 JIRQRODZGVGFKO-OGNFBWPZSA-N 405.564 2.177 0 40 HEAB O=C(NCc1cccnc1)c1ncn2c1CN(CC1CC1)S(=O)(=O)c1ccccc1-2 107186745 ANCYHPJIELZEEZ-UHFFFAOYSA-N 423.498 2.112 0 40 HEAB Cn1ccnc1C(=O)NC[C@H]1C[C@@]2(C)[C@@H](O)CCCC[C@H]2N1C(=O)OC(C)(C)C 257283081 OWSAFRHFCKYCHX-YUWJWYLASA-N 406.527 2.469 0 40 HEAB Cc1cn2c(=O)c(C(=O)N3CCO[C@@]4(CCCC[C@H]4N4CCCC4)C3)cnc2s1 306137735 REOOPRHAUYYKKO-UTKZUKDTSA-N 416.547 2.314 0 40 HEAB COc1ccc(-c2nnc3n(c2=O)CC[C@]32CCN(C(=O)Cc3ccccc3)C2)cc1 306141999 WMHHVCNGOZXKMA-DEOSSOPVSA-N 416.481 2.430 0 40 HEAB O=S(=O)(NCc1cccs1)c1ccc(S(=O)(=O)NCC(F)(F)F)cc1 507570670 SLOZSAJESKMOMP-UHFFFAOYSA-N 414.452 2.067 0 40 HEAB c1ccc(CN2CCN(c3ncnc4[nH]cnc34)C[C@H](Cc3cnccn3)C2)cc1 2037843752 HRGZGHZMDOGTIT-GOSISDBHSA-N 400.490 2.324 0 40 HEAB Cc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)c3nccs3)C2)n(-c2nc3ccccc3[nH]2)n1 2332241638 QRJWHOYVENGIDC-APHBMKBZSA-N 423.502 2.336 0 40 HEAB O=C(OCC(=O)N1CCCC1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 3271041 MNQJDGPECCCBLH-UHFFFAOYSA-N 414.483 2.217 0 40 HEAB O=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCC(=O)N1CCCc2ccccc21 3364049 YDUUUDBYDJQFNA-UHFFFAOYSA-N 422.890 2.141 0 40 HEAB CCOCCCn1c(C)c(C)n2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc12 4370739 DQDGTEBLXKNCFP-UHFFFAOYSA-N 423.517 2.436 0 40 HEAB C[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2)CCN1S(=O)(=O)c1ccc(F)cc1 4597924 HUTGDHJGQPOULV-CYBMUJFWSA-N 416.471 2.049 0 40 HEAB C[C@@H](OC(=O)Cn1cnc2ccccc2c1=O)C(=O)Nc1ccc(F)c(F)c1F 6545984 LUHQKOAAKIARMQ-SNVBAGLBSA-N 405.332 2.384 0 40 HEAB NC(=O)c1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)Cc3ccco3)n2)cc1 7143711 HONYHYRUFJNICF-UHFFFAOYSA-N 416.441 2.261 0 40 HEAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)N1CCNC1=O 7833739 HUDXOGTZGBQAHR-SWLSCSKDSA-N 419.482 2.296 0 40 HEAB COC(=O)c1cccc(NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)c1C 8049590 PEJLEXDYCPYPBY-UHFFFAOYSA-N 412.414 2.465 0 40 HEAB CC(C)[C@H](NC(=O)COc1cccc(-n2cnnn2)c1)c1ccc2c(c1)OCCO2 8562081 ZUVYZQZJWBMEIV-NRFANRHFSA-N 409.446 2.326 0 40 HEAB COc1cccc(C(=O)NCCn2ncc3c(=O)n(Cc4ccc(C)cc4)cnc32)c1 9016254 OSULMIPWHXYWAX-UHFFFAOYSA-N 417.469 2.388 0 40 HEAB O=C(Nc1ccncc1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 9341680 WQNFKTDWAUDWGG-GFCCVEGCSA-N 403.489 2.126 0 40 HEAB CNc1nc(N2CCN(c3ncccn3)CC2)nc2c1C(=O)C[C@@H](c1ccco1)C2 9937736 GPBVNULXGLXGFF-AWEZNQCLSA-N 405.462 2.141 0 40 HEAB C[C@@H](OC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NC(C)(C)C 10779462 QWHZYTFMIYTGDN-ZIAGYGMSSA-N 414.499 2.073 0 40 HEAB Cc1ccc2c(c1)[C@@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)CC1(CCOCC1)O2 12087018 SINHMXSHTCQJIS-SFHVURJKSA-N 422.547 2.156 0 40 HEAB COc1cc(C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)ccc1OC(F)F 12690860 INFIZLFJLJXDJU-JTQLQIEISA-N 400.403 2.435 0 40 HEAB CCc1ccccc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)NC)cc2)CC1=O 13068787 XDKMUYQROXYPGF-HNNXBMFYSA-N 401.488 2.149 0 40 HEAB CCOc1ccccc1/C=c1\sc2nc(=O)c(Cc3ccc(C)cc3)nn2c1=O 13787231 YVQZPOZTZGRXMC-UYRXBGFRSA-N 405.479 2.357 0 40 HEAB COC(=O)c1cccc(NC(=O)CN2C(=O)C(=O)c3cc(Br)ccc32)c1 14137317 AWNQMLWDOSOKNA-UHFFFAOYSA-N 417.215 2.404 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](C)c1ccccc1 14249898 MRGJIQQWNPIWEB-OAHLLOKOSA-N 404.488 2.207 0 40 HEAB Cc1nn(C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 15554516 GBVFQMGOXCYKSI-UHFFFAOYSA-N 424.954 2.156 0 40 HEAB COc1ccc(-n2ccn(CC(=O)Nc3ccc(OC)c(Cl)c3)c(=O)c2=O)cc1 15675231 ZMHPJGPFRCJRHD-UHFFFAOYSA-N 415.833 2.309 0 40 HEAB COc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 15700590 XPRLOBDXRKJINT-UHFFFAOYSA-N 412.895 2.294 0 40 HEAB NC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)[C@@H]2CCCO2)CCO1 19344588 JJGQGXOWYJGLLK-LAUBAEHRSA-N 400.500 2.220 0 40 HEAB Cc1c(C(=O)Nc2ccc3c(c2)CCN3S(C)(=O)=O)nnn1-c1ccc(F)cc1 19557726 ZLXDDMTZCBRIQE-UHFFFAOYSA-N 415.450 2.289 0 40 HEAB CS(=O)(=O)c1cccnc1C1CCN(C(=O)Cc2ccc3c(c2)OCCO3)CC1 19573645 FFSUYMNHBIQGJX-UHFFFAOYSA-N 416.499 2.205 0 40 HEAB Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccc(OCCN3CCOCC3)cc2)[nH]n1 19577853 VMYXLQBXPCAAPT-UHFFFAOYSA-N 424.505 2.390 0 40 HEAB O=C(NCc1ccccn1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007690 KHSGVZQOXONPHQ-HXUWFJFHSA-N 413.474 2.427 0 40 HEAB CCOC(=O)Cn1nnnc1[C@@H](CC)N1CCN(c2nc3ccccc3s2)CC1 20098209 OCRRGBCYSOLXCU-OAHLLOKOSA-N 415.523 2.119 0 40 HEAB COc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c(OC)c1 20245083 SEXXBKGMZGPARS-UHFFFAOYSA-N 411.455 2.094 0 40 HEAB COc1ccc([C@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)N2CCOCC2)cc1 23107466 WOVRJDBXYQQBPK-IBGZPJMESA-N 419.428 2.102 0 40 HEAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N(C)CCOc1ccccc1 23112776 AMHIUTTUVRIBTN-HXUWFJFHSA-N 402.516 2.300 0 40 HEAB CC(C)CN(Cc1nnc(-c2ccccc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 26914600 PXLFZHNVXRDKBZ-UHFFFAOYSA-N 412.494 2.487 0 40 HEAB O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)Nc1nnc2ccccn12 30712729 AYXVOKWFHAEPFE-UHFFFAOYSA-N 413.381 2.055 0 40 HEAB Cc1nc(NC(=O)c2cccc(NC(=O)N[C@H]3CCS(=O)(=O)C3)c2)sc1C 31814683 QDPMRVAMVLUEEO-AWEZNQCLSA-N 408.505 2.321 0 40 HEAB CN(C(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)[C@@H]1CCS(=O)(=O)C1 32856122 ZFFSJOLVAXABQR-MFKMUULPSA-N 422.450 2.154 0 40 HEAB Cc1ccc(NS(=O)(=O)c2ccccc2OC(F)(F)F)cc1S(N)(=O)=O 32895518 HWVXIQPODXPTAJ-UHFFFAOYSA-N 410.395 2.342 0 40 HEAB CC(=O)NCc1ccc(S(=O)(=O)N2c3cccc4cccc(c34)S2(=O)=O)cc1 33048014 WVUBEOIUHINIIY-UHFFFAOYSA-N 416.480 2.374 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCCc4ccccc43)CC2)cc1 36226846 NWZXYRPCLJXRSU-UHFFFAOYSA-N 413.543 2.281 0 40 HEAB O=C(Nc1ccc2c(c1)OCCO2)c1cn(-c2cc(N3CCSCC3)ncn2)cn1 49411292 AADDEOGJXSCYQG-UHFFFAOYSA-N 424.486 2.239 0 40 HEAB CCOc1ccc(NCC(=O)N2CCc3ccccc3C2)cc1S(=O)(=O)N(C)C 58087781 VVIKIECVTVPOSQ-UHFFFAOYSA-N 417.531 2.332 0 40 HEAB CCOC(=O)C1=C(CN2CCCN(C)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 67287344 UYIMEBOAOBOGHN-GOSISDBHSA-N 406.914 2.149 0 40 HEAB CC(=O)Nc1cccc(-c2nccnc2[C@H]2CCCN(S(=O)(=O)N(C)C)C2)c1 72358786 KQHXFBMOGXUSKF-INIZCTEOSA-N 403.508 2.088 0 40 HEAB C[C@@H](c1ccccc1Cl)N1CCN(C(=O)CCC[C@]2(C)NC(=O)NC2=O)CC1 89905797 POMLLBLHRGUPEP-XOBRGWDASA-N 406.914 2.314 0 40 HEAB CC(C)c1ccc(S(=O)(=O)N2C[C@@H]3OCCN(c4ncc(F)cn4)[C@@H]3C2)cc1 96248856 XYGSDZXHSYWNKV-MSOLQXFVSA-N 406.483 2.017 0 40 HEAB Cc1[nH]c2nnc(C)n2c(=O)c1CC(=O)Nc1ncc(Cc2ccccc2F)s1 100770717 DKCQZXASVNYNLW-UHFFFAOYSA-N 412.450 2.402 0 40 HEAB COC(=O)CSc1nnc(NS(=O)(=O)c2cc(C)c(OC)cc2C)s1 223114941 DZZMPJJCQDBUCD-UHFFFAOYSA-N 403.507 2.229 0 40 HEAB Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1N1CCCC1=O 223870997 NVSMSLCLMRKQBZ-UHFFFAOYSA-N 401.488 2.381 0 40 HEAB COC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 408594758 QQIKUTQKEHFVOP-HZPDHXFCSA-N 406.504 2.256 0 40 HEAB COC[C@H](C)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1 408630959 YMXCNWIYJXJZLD-AWEZNQCLSA-N 410.467 2.181 0 40 HEAB Cc1nc2ccccn2c1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1 575615631 RSTSXNKFTIWBIT-UHFFFAOYSA-N 408.384 2.034 0 40 HEAB O=C(C[C@H]1CN(C(=O)c2cc3ccccc3[nH]2)Cc2ccnn21)NCC1CCOCC1 585095397 VFGQRJVAYSTCAU-IBGZPJMESA-N 421.501 2.494 0 40 HEAB CCc1nnc(Nc2cc([C@@H]3CCCN3C(=O)/C=C/c3cnc[nH]3)nc(C)n2)s1 585290380 ASSQAKPUPGLEAP-LFAOLKIESA-N 410.507 3.043 0 40 HEAB CC(C)(C)[C@H]1CCc2c(sc3ncn4nc(C(=O)NCCOCCO)nc4c23)C1 2326636 WNWKDEXIYOPNAS-LBPRGKRZSA-N 417.535 2.229 0 40 HEAB COc1ccccc1CNC(=O)CC[C@H]1N=C2c3ccccc3NC(=S)N2C1=O 2966859 QSGQTNIEWBFHLB-MRXNPFEDSA-N 408.483 2.460 0 40 HEAB COCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC(=O)Nc3ccccc3)c(=O)n1C2 4236442 HVTVIGOZAFLMJK-JKSUJKDBSA-N 410.474 2.475 0 40 HEAB biogenic,in-vitro O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21)NCCc1ccccc1 4999821 CQYALNMDNJVWGG-UHFFFAOYSA-N 403.438 2.163 0 40 HEAB O=C1C[C@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1c1ccc2c(c1)OCCO2 5222280 CLMJJDVPZGJGCN-ZDUSSCGKSA-N 408.863 2.195 0 40 HEAB O=C(COc1ccc2c(c1)CCC2)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 8090315 ZNPGHEXEEHPZLO-QFIPXVFZSA-N 422.481 2.065 0 40 HEAB Cc1ccccc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)S(C)(=O)=O 8230504 SQWAKCVMMBLAHX-HNNXBMFYSA-N 404.488 2.410 0 40 HEAB O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)NCCOc1ccccc1 8346266 JTPAWLCQBGAWMR-UHFFFAOYSA-N 402.516 2.429 0 40 HEAB CC[C@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)C1=O 8769346 ZYJFZAIDWDFSEA-KRWDZBQOSA-N 420.520 2.185 0 40 HEAB O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)C(=O)Nc1nc2ccccc2s1 9317780 QJVQDLFFGGNMEN-UHFFFAOYSA-N 416.484 2.413 0 40 HEAB Cc1ccc(-c2nnc3n(Cc4ccc(F)cc4)c4c(=O)n(C)c(=O)n(C)c4n23)cc1 10969053 HYJUIQXTNGEKKW-UHFFFAOYSA-N 418.432 2.244 0 40 HEAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)Cn1nnc2ccccc21 12622062 QBAHSGLOBFVQIZ-UHFFFAOYSA-N 407.352 2.427 0 40 HEAB C[C@@H](NC(=O)Cc1csc(-c2ccccn2)n1)c1ccc(S(N)(=O)=O)cc1 12765339 WSUYRJISBWOMPH-GFCCVEGCSA-N 402.501 2.272 0 40 HEAB CNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1Br 12766143 LRYLHRVJDNDYHD-OAHLLOKOSA-N 409.305 2.311 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1 12814473 XPLFVZHJZJSCER-IYBDPMFKSA-N 422.547 2.363 0 40 HEAB C[C@H](OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)NCc1ccc2c(c1)OCO2 12979764 QBXAFQIKYNBECB-AWEZNQCLSA-N 418.490 2.248 0 40 HEAB COc1cccc(N2CCn3c2nc2c3c(=O)n(Cc3ccccc3)c(=O)n2C)c1 13815859 XHEVGBIYDJUPKH-UHFFFAOYSA-N 403.442 2.105 0 40 HEAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(-c2nnnn2C)c1 14517937 CTBXCBXYYNUDNN-IBGZPJMESA-N 403.446 2.044 0 40 HEAB COc1c(C)cnc2c1c(=O)n(CC(=O)Nc1ccc(C)c(Cl)c1)c(=O)n2C 15880308 HYQMLAITYZIKLQ-UHFFFAOYSA-N 402.838 2.013 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1 16146481 WTAVYEPPLHPWAI-UHFFFAOYSA-N 424.544 2.434 0 40 HEAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc2c(c1)OCO2 16429058 ZIUQOLUCBVDSGV-UHFFFAOYSA-N 404.444 2.217 0 40 HEAB CCc1cc(=O)[nH]c([C@H]2CCCN2C(=O)Cc2cc(OC)c(OC)c(OC)c2)n1 19522539 JUXWTBFIBYJLOE-OAHLLOKOSA-N 401.463 2.264 0 40 HEAB COCCN1C[C@H](c2cc(N(C)C)nc(CN(C)C(=O)C3CCCCC3)n2)CC1=O 19700977 SXZFAXQWDOPHPQ-QGZVFWFLSA-N 417.554 2.044 0 40 HEAB CCCN1C[C@H](C(=O)N2CCC(c3ccc(C(=O)NCC4CC4)cn3)CC2)CC1=O 19708352 MELXVBTXFJJGHB-LJQANCHMSA-N 412.534 2.186 0 40 HEAB COCCCNC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 22232482 QILFZKNZGPLFGP-UHFFFAOYSA-N 424.494 2.323 0 40 HEAB CCCCN1C(=O)C[C@H](C(=O)NCCNC(=O)C(C)C)[C@@H]1c1ccc(OC)cc1 22702401 VJGUHLSWINUPLG-ICSRJNTNSA-N 403.523 2.273 0 40 HEAB Cc1ccc2[nH]c3c(=O)n(CCC(=O)N4CCN(c5ccccn5)CC4)cnc3c2c1 23125619 NKEPGOKGPICCGV-UHFFFAOYSA-N 416.485 2.320 0 40 HEAB Cn1ccc(NC(=O)CCNS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)n1 24472806 PCRMZEPWWHPSFV-UHFFFAOYSA-N 410.805 2.399 0 40 HEAB CCCCCNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 24929427 CITZJIAXQHYMTI-UHFFFAOYSA-N 411.524 2.054 0 40 HEAB COc1ccc(Nc2nc(N3CCOCC3)nc(N3C[C@H](C)O[C@@H](C)C3)n2)cc1 28218720 PIMBPQQIPTUBRF-GJZGRUSLSA-N 400.483 2.074 0 40 HEAB COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1CC(=O)N1CCN(c2ccccc2F)CC1 32916330 KAURHAOEXALGTQ-KPFFTGBYSA-N 403.498 2.280 0 40 HEAB CSCC[C@@H](NS(=O)(=O)c1cccc2nonc12)c1nnc2ccccn12 36357126 YGDNGOTYFWRGAV-GFCCVEGCSA-N 404.477 2.038 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)N[C@H](C)c3ccc(F)cc3)CC2)C1 36403774 HUCDLMHOLDIVAT-CEXWTWQISA-N 418.557 2.125 0 40 HEAB Nc1nc(COC(=O)C2CCN(C(=O)NCc3ccco3)CC2)nc2ccccc12 40127333 LHGQXEDNQJUVAF-UHFFFAOYSA-N 409.446 2.470 0 40 HEAB C[C@H]1CCCN(c2nccn3c(=O)n(CC(=O)Nc4cccc(Cl)c4)nc23)C1 49399874 HVFBWSPQPLMZEW-ZDUSSCGKSA-N 400.870 2.419 0 40 HEAB O=C(COc1ccc2cc(Br)ccc2c1)OCCN1C(=O)CNC1=O 51724206 YJKMLOHXBYOREW-UHFFFAOYSA-N 407.220 2.076 0 40 HEAB CC(=O)Nc1cccc(NC(=O)Cn2nc3nc(Nc4ccccc4)ccn3c2=O)c1 57507511 QTMUBYYWMVPKLG-UHFFFAOYSA-N 417.429 2.232 0 40 HEAB CCCCNC(=O)C1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)n2nnnc2C)CC1 58081758 PFZVPHVYHANZDJ-LJQANCHMSA-N 416.501 2.059 0 40 HEAB O=C(CCn1nc(-c2ccc(Br)cc2)ccc1=O)NC[C@H]1CCCO1 67261692 FZMXCEDMPTXZFG-OAHLLOKOSA-N 406.280 2.358 0 40 HEAB Cn1c(=O)n(C)c2cc(CN3CCC[C@H](c4ncccc4S(C)(=O)=O)C3)ccc21 72394273 SYDZTXMVWUIFJF-INIZCTEOSA-N 414.531 2.055 0 40 HEAB CCOC(=O)C1(O)CCN(C(=O)Nc2cc(F)ccc2OC[C@@H]2CCCO2)CC1 79015236 PUMXQEPCIWZVMT-HNNXBMFYSA-N 410.442 2.305 0 40 HEAB COc1ccc(OC)c([C@@H](C)NC(=O)CN[C@H](c2nnc3n2CCC3)C(C)C)c1 95941300 ZFOUMNKUMDRYPM-VLIAUNLRSA-N 401.511 2.406 0 40 HEAB O=C(c1ccccc1)N1C[C@@H](CNCc2c[nH]nc2-c2cccnc2)N2CC[C@H]1C2 108455609 BNADJYWFYWLBMP-LEWJYISDSA-N 402.502 2.160 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)NCCSCc2cccc(C)c2)s1 225012919 YYVGLYFWXZHXGU-UHFFFAOYSA-N 400.551 2.407 0 40 HEAB Cc1ccccc1-c1noc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)n1 225684712 SKVGTJIYWRVCEN-UHFFFAOYSA-N 416.484 2.437 0 40 HEAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)Cc1ccccc1 225802383 HIKUSOYOLNINJA-UHFFFAOYSA-N 401.488 2.214 0 40 HEAB CCN(CC)CCNC(=O)[C@@H]1C[C@H]2CC[C@H]1C[C@]21NC(=O)c2ccc(OC)cc2O1 247950272 LMFWRRWMWGNVMT-PMKZCDPUSA-N 415.534 2.408 0 40 HEAB C[C@@H](C(=O)N1C[C@@H](C)O[C@H](C)C1)N1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2 253375563 QFKMGNVUBLKGDD-JGDUNROCSA-N 414.502 2.427 0 40 HEAB CN(C(=O)Cn1c(C(F)(F)F)nc2ccccc21)[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O 257331414 XSTDLQRRWWSUNI-BFYDXBDKSA-N 407.396 2.475 0 40 HEAB Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)c1 408616891 BLBLBLQJZZXHTN-UHFFFAOYSA-N 404.488 2.342 0 40 HEAB CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1ccccn1 409153627 DORSVPVUQHQQRC-UHFFFAOYSA-N 410.503 2.283 0 40 HEAB Cc1cccc(O[C@H](C)C(=O)N2CCN(Cc3cc(=O)n4cc(C)ccc4n3)CC2)c1 532895661 YVLXCTGMEXBHKH-LJQANCHMSA-N 420.513 2.423 0 40 HEAB CC[C@@H](C)CN1C[C@H]2C(=O)NC3(CCN(C(=O)c4ccc(N(C)C)cc4)CC3)[C@H]2C1 585106177 VSFVCGONHRWQKO-UIFIKXQLSA-N 412.578 2.451 0 40 HEAB Cn1nc2c(c1NC(=O)CCC(=O)N1CCN(c3ccc(F)cc3)CC1)CSC2 604419574 LTBKAIUVLJWDQH-UHFFFAOYSA-N 417.510 2.374 0 40 HEAB CC[C@H](C)[C@H](NC(=O)C[C@H](c1ccc(OC)cc1)c1oc(C)cc(=O)c1O)C(N)=O 1547138647 OWUIVZRQMPVVRH-MOFZMDFASA-N 416.474 2.201 0 40 HEAB biogenic CCNS(=O)(=O)[C@H]1CCN(C(=O)c2cc3ccc(C(F)(F)F)cc3nc2O)C1 1624176303 FRJPBZIYRXNVTN-LBPRGKRZSA-N 417.409 2.113 0 40 HEAB CN(C(=O)CCC(F)(F)F)C1CN(c2ccc3nnc(-c4cccnc4)n3n2)C1 1775971415 NXFOYKGWWFICGZ-UHFFFAOYSA-N 405.384 2.176 0 40 HEAB O=C(c1cnn(-c2ccccc2)n1)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1 1775977928 LTGGMWAXYQOVHL-UHFFFAOYSA-N 416.363 2.170 0 40 HEAB Cn1ncc2c(N3CCC[C@H](COc4ncc(Br)cn4)C3)ncnc21 1775996273 NLMFNPWPVHPQHG-NSHDSACASA-N 404.272 2.211 0 40 HEAB O=C(NCCN1CCCC1)[C@H]1C[C@@H]2CCN(C(=O)c3cccc(Cl)c3)C[C@@H]2O1 2055718351 FOOPIZCWWUQBLX-IPELMVKDSA-N 405.926 2.172 0 40 HEAB Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)N3CCN(C(=O)c4ccco4)CC3)ccc12 3358457 QPKUQTGLYPCBBQ-HNNXBMFYSA-N 410.426 2.446 0 40 HEAB Cc1ccc(C)c(C(=O)COC(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)c1 3380642 ZSIODRWKFQOSBX-AWEZNQCLSA-N 400.456 2.157 0 40 HEAB Cc1ccc(S(=O)(=O)NC(=O)Nc2nnc(Sc3cnccn3)s2)cc1 4110272 IEUNMPXGNDJPRT-UHFFFAOYSA-N 408.490 2.298 0 40 HEAB CCCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)O)c(OC)c2)C1=O 4814909 VBWUMLDLNOZDQT-IZZDOVSWSA-N 413.224 2.224 0 40 HEAB O=C(c1ccccc1)[C@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2CCCN21 5307714 AAKGTZXZVGGWGH-QYRPDUKASA-N 418.449 2.293 0 40 HEAB C[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)N[C@H]1CCC[C@@H](C)[C@H]1C 6542716 SSHTUNBPVFPNPK-QHSOUUPTSA-N 416.927 2.474 0 40 HEAB Cc1ccccc1OCC(=O)N(C)Cc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C 6552478 ZROPBUKHISBGSL-QGZVFWFLSA-N 405.520 2.205 0 40 HEAB CC1(C)CCc2c(cc(OCC(=O)NCC(=O)O)c3c4c(c(=O)oc23)CCCC4)O1 6624575 LVTREXGAGXABOW-UHFFFAOYSA-N 415.442 2.355 0 40 HEAB biogenic Cc1ccc(C)c(N2CCN(S(=O)(=O)c3c(C)nc4sccn4c3=O)CC2)c1 6786337 NXXJJIWWYSLGGU-UHFFFAOYSA-N 418.544 2.192 0 40 HEAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)c1cccc(C)c1 8277180 LLMCYWHLCZSFKF-MGPUTAFESA-N 407.470 2.495 0 40 HEAB O=C(Nc1nccs1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C2(O)CCCCC2)nn1 8298416 JUCXYDQCHCXUKP-XHSDSOJGSA-N 416.551 2.235 0 40 HEAB biogenic,in-vitro O=C(NCCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccccc1F 11796042 RPMCVTIQPWPTHC-UHFFFAOYSA-N 405.495 2.098 0 40 HEAB Cc1cccc(CC(=O)N[C@@H](C)C(=O)N2Cc3ccccc3OC[C@@H]2CN(C)C)c1 12366235 HHYFYPIZSRFJHT-RXVVDRJESA-N 409.530 2.394 0 40 HEAB COc1cc(C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)ccc1OCC(N)=O 12822667 RASRFZPETAIXGD-INIZCTEOSA-N 411.458 2.050 0 40 HEAB CCOC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)nc1 12849229 HFKARLOAQKNLBE-UHFFFAOYSA-N 415.924 2.484 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C1 12854421 JGJUPFQAFMDXKD-IYBDPMFKSA-N 418.515 2.166 0 40 HEAB O=C(O)C[C@@H](CNC(=O)CCn1nnc2ccccc2c1=O)c1ccc(Cl)cc1 13624894 NWAPRBKODBKJPW-AWEZNQCLSA-N 414.849 2.210 0 40 HEAB COc1cc2cc(C(=O)NCC(=O)Nc3nccs3)n(C)c2c(OC)c1OC 13729405 XXVGDWMHXLJYOD-UHFFFAOYSA-N 404.448 2.029 0 40 HEAB O=C1CN(C(=O)CSc2cc(C(F)(F)F)c3cc4c(cc3n2)OCO4)CCN1 16383600 IIPDRULQOWWXAB-UHFFFAOYSA-N 413.377 2.033 0 40 HEAB NC1=NC(=O)[C@@H]([C@]2(O)C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)S1 17878853 XDCMJIAGAMCDCL-KSSFIOAISA-N 405.838 2.170 0 40 HEAB CS(=O)(=O)N1CCN(C(=O)COc2ccc(-c3ccccc3)cc2Cl)CC1 18264115 LEJAEXMPQOAQOX-UHFFFAOYSA-N 408.907 2.490 0 40 HEAB Cc1cccc(N2C[C@H](c3cc(=O)[nH]c(NCCCN4CCCC4=O)n3)CC2=O)c1C 19235574 BQOYYTXHRMBGNJ-QGZVFWFLSA-N 423.517 2.332 0 40 HEAB COc1cccc(OCc2nnc(SCC(=O)N[C@@H](C)c3ccco3)n2N)c1 19353851 KIRLDFHAPRHRNX-LBPRGKRZSA-N 403.464 2.142 0 40 HEAB Cc1cc(OC[C@H](O)CN2CCN(C[C@@H](O)COC(C)C)CC2)cc(C)c1Cl 19361056 XHDFSXYOJBVTGO-RTBURBONSA-N 414.974 2.100 0 40 HEAB CCN(CC)C(=O)[C@H]1CN(Cc2cccnc2)C[C@@]12CCc1ccccc1C(=O)N2 19526201 GIKVHCQUOLLILZ-QPPBQGQZSA-N 406.530 2.497 0 40 HEAB CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCc3ccccc3C2)cc1 19820952 JYSWZUGHPNGASC-SFTDATJTSA-N 419.568 2.247 0 40 HEAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccncc2)N1CCCN1CCOCC1 20437253 RATILZWWCFWZCC-HXUWFJFHSA-N 405.454 2.456 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(O)cc1 20609316 FZMACCJPFGFVPQ-DPWKNNTCSA-N 424.478 2.405 0 40 HEAB COc1ccccc1CCNC(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O 23443199 PIZBWRLYMTXXSO-OYHNWAKOSA-N 401.507 2.491 0 40 HEAB Cc1ccc(Oc2ccc(OCC(=O)N3CCC4(CC3)NC(=O)NC4=O)cc2)cc1 25254702 XLZBDRMAPJDVLH-UHFFFAOYSA-N 409.442 2.367 0 40 HEAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(=O)n2cc(C)ccc2n1 32666582 HZUNWMCOWLFYIH-HXUWFJFHSA-N 418.453 2.275 0 40 HEAB Cc1ccc(-n2nnnc2C2(N3CCN(C=O)CC3)C3CC4CC(C3)CC2C4)cc1 35170757 HRRJSPNKTKORLT-UHFFFAOYSA-N 406.534 2.396 0 40 HEAB Cc1cccc(NC(=O)CN2CCN(C(=O)Cc3cn4ccsc4n3)CC2)c1C 35388576 JSVSALSBZBTGFJ-UHFFFAOYSA-N 411.531 2.338 0 40 HEAB COC(=O)C1CCN(C(=O)c2csc(Nc3ccc(S(C)(=O)=O)cc3)n2)CC1 35596759 BWQPPUKRHDGKBN-UHFFFAOYSA-N 423.516 2.315 0 40 HEAB CS(=O)(=O)Cc1ccc(C(=O)Nc2cccc(OCCn3cncn3)c2)cc1 40139041 LBUYRJVCVQVPLR-UHFFFAOYSA-N 400.460 2.154 0 40 HEAB CC(C)NS(=O)(=O)c1cccc(CNC(=O)NCc2ccc3c(c2)OCO3)c1 45137584 VFLLBKFSIDARFU-UHFFFAOYSA-N 405.476 2.101 0 40 HEAB COc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccc(F)cc4)nn3)CC2)cc1 49406105 WMJYECPKBQZPPQ-UHFFFAOYSA-N 423.448 2.450 0 40 HEAB CCOc1ccc(OCCNC(=O)COC(=O)CCc2ccc(OC)c(O)c2)cc1 58003213 LQTATOUQTPRIRX-UHFFFAOYSA-N 417.458 2.471 0 40 HEAB CC(C)NS(=O)(=O)c1cccc(C(=O)NCc2noc(-c3ccsc3)n2)c1 58264343 MXMCJZVZYJGXFX-UHFFFAOYSA-N 406.489 2.415 0 40 HEAB COC(=O)c1ccccc1N1C(=O)C/C(=C\c2ccc3c(c2)n(C)c(=O)n3C)C1=O 71280268 VMMCXXIBKDGVKL-GXDHUFHOSA-N 405.410 2.011 0 40 HEAB Cc1cc(-c2cnc(N3CCN(CC(=O)NC(C)C)CC3)nc2-c2ccco2)on1 72338438 ZOEAONICOCCKJC-UHFFFAOYSA-N 410.478 2.347 0 40 HEAB COc1cccc(-c2nccnc2[C@@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)c1 72359150 APMWIJDIKLRHRK-MRXNPFEDSA-N 413.503 2.454 0 40 HEAB Cc1cc(NC(=O)CCc2nc(-c3ccccc3)no2)n([C@@H]2CCS(=O)(=O)C2)n1 72403025 LWLIZJSDUFDGCQ-OAHLLOKOSA-N 415.475 2.172 0 40 HEAB CCn1cnnc1[C@@H]1CCCN(C(=O)Nc2cc(C(=O)N(C)C)ccc2OC)C1 95460896 CGLUNZFBUDWWPC-OAHLLOKOSA-N 400.483 2.420 0 40 HEAB COc1cc(C(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)CC(=O)N3)cc(OC)c1OC 96297354 KTRPNIOAUABYQO-CQSZACIVSA-N 423.429 2.488 0 40 HEAB Cc1cc2ncc3c(n2n1)C[C@H]1CC[C@H]3N1C(=O)c1ccc(CN2CCOCC2)o1 100141301 NNXXRTHFGOJGFF-CRAIPNDOSA-N 407.474 2.365 0 40 HEAB CC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3cccc(F)c3)c(=O)n12 195559234 ITXLBQUSDSNACF-LXOCYNHOSA-N 408.454 2.414 0 40 HEAB O=C(c1ccc(F)cc1)[C@H](C(=O)N(CCO)Cc1ccccc1)n1ccccc1=O 199425161 KXOGWCYCMYKWLD-OAQYLSRUSA-N 408.429 2.433 0 40 HEAB COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(CN(Cc5ccco5)C(=O)[C@H]24)O3)c(OC)c1 208192208 NXAYTYPSBKIVNE-JLEJFLCFSA-N 410.426 2.218 0 40 HEAB COC[C@]1(C(=O)O)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc2c(c1)OCO2 218172458 XBLQFFQKKIDTDT-CMKODMSKSA-N 404.440 2.381 0 40 HEAB Cc1ccc(CN(CC(=O)N2CCN(c3ccccc3F)CC2)S(C)(=O)=O)cc1 224045564 AJWGUQLOUJWRJU-UHFFFAOYSA-N 419.522 2.245 0 40 HEAB CCOC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)cc1 224855343 KGSUCMHZYDMLBQ-UHFFFAOYSA-N 409.460 2.471 0 40 HEAB CCOCCCNC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 225006961 BGYOUPFHSSJGRP-UHFFFAOYSA-N 412.552 2.345 0 40 HEAB Cc1c(NC(=O)CN2[C@H]3CCCC(=O)N[C@@]3(C)C[C@H]2Cc2ccccc2)cnn1C 257251194 JPUVZBITYZPXSH-RFWXGWTQSA-N 409.534 2.411 0 40 HEAB Cc1ccnn1CCC(=O)N1CCC[C@@](COc2ccc(F)cc2)(CC(N)=O)C1 257266713 MEDRRTFXSHVRTK-OAQYLSRUSA-N 402.470 2.284 0 40 HEAB Cc1cccc(N2CCC(O)(CN3CCC[C@](C(N)=O)(c4ccccn4)C3)CC2)c1 257327617 XCAZLHYETXCKGS-XMMPIXPASA-N 408.546 2.240 0 40 HEAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)ccc1O 409228824 FRKDXRMWZMEJPX-XNTDXEJSSA-N 411.414 2.331 0 40 HEAB Cc1noc(C)c1C(=O)N1CC[C@]2(COCc3c[nH]c(=NCc4ccccc4)nc32)C1 503771054 QLWJXRSGZIJWMM-HSZRJFAPSA-N 419.485 2.430 0 40 HEAB Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(Cc3ccc4c(c3)nnn4C)C2)cc1 513133703 MYAQMCCGVNFDCR-SFHVURJKSA-N 413.547 2.467 0 40 HEAB CC(C)NC(=O)c1cnn2c1C[C@@H](CNC(=O)c1csc(NC3CC3)n1)CC2 519768922 JSSJLJCCNJSXBQ-LBPRGKRZSA-N 402.524 2.045 0 40 HEAB O=C(Cc1ccc(Cl)cc1)N1CC[C@H](O)[C@@](O)(CNCCc2cccc(F)c2)C1 643550436 HVLOULSPIJUMCA-RBBKRZOGSA-N 420.912 2.178 0 40 HEAB CS(C)(=O)=NC(=O)CNC(=O)NCc1cccc(COCc2ccccc2)c1 1675384219 RKVUITQTJQYQPM-UHFFFAOYSA-N 403.504 2.457 0 40 HEAB COCCn1cnc2c(N3C[C@H]4CN(C(=O)Nc5ccc(C)cc5)C[C@@H]4C3)ncnc21 1888930649 PITAKRKVFUJIJX-IRXDYDNUSA-N 421.505 2.381 0 40 HEAB O=S(=O)(c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 1372352 CUCDNLOKXSNGTI-UHFFFAOYSA-N 420.498 2.326 0 40 HEAB CCOC(=O)[C@H]1CCCN(c2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)C1 2111266 JUUACEVWVOUHSJ-HNNXBMFYSA-N 413.474 2.263 0 40 HEAB biogenic Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1C[C@H]1CCCO1 2662243 RLNSEXDMJLMZQF-OAHLLOKOSA-N 402.472 2.311 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)NCc3ccc(C)cc3)n2N)cc1OC 3530599 XCHLOBNPVOXFLV-UHFFFAOYSA-N 413.503 2.393 0 40 HEAB CCOC(=O)c1cnc(SCC(=O)Nc2cc(NC(C)=O)ccc2C)nc1N 4125426 CTEKFYQJWIFVOA-UHFFFAOYSA-N 403.464 2.233 0 40 HEAB Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C)C(=O)NC1CCCC1 4191437 ZYFCWZZKRHMUHO-LBPRGKRZSA-N 415.519 2.227 0 40 HEAB O=S(=O)(Nc1cccc(-c2ccc3nncn3n2)c1)c1ccc2c(c1)OCCO2 4270261 VQUMTYDQERJIRD-UHFFFAOYSA-N 409.427 2.363 0 40 HEAB CCCCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2C)CC1 5147905 HQCFMGIHBSRAPU-UHFFFAOYSA-N 424.549 2.092 0 40 HEAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CNC(=O)c3ccco3)cc2)C1 6602905 DHSZOVMKZKVBAA-GJZGRUSLSA-N 419.503 2.315 0 40 HEAB O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1cc(Cl)ccc1-n1cncn1 6609359 DULZMRRGQIQTHO-UHFFFAOYSA-N 400.778 2.445 0 40 HEAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 7730207 ONISQUICCATLFT-CSBKYJRVSA-N 412.442 2.099 0 40 HEAB CCCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(Cc1ccc(OC)cc1)c(=O)n2C 11613340 MITNEHGPRJLIAT-UHFFFAOYSA-N 422.489 2.166 0 40 HEAB CC[C@@H](Oc1ccccc1OC)C(=O)N1CCc2c(O)nc(-c3cnccn3)nc2C1 12241686 AXPIDDHSKTXSIN-QGZVFWFLSA-N 421.457 2.390 0 40 HEAB CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)/C=C/c1ccccc1 12605755 FGMMQEXVYNLCGV-OUKQBFOZSA-N 409.533 2.416 0 40 HEAB COC(=O)c1cc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)cc(C(=O)OC)c1 12764305 ARWJXSINGRVVBO-SFHVURJKSA-N 424.453 2.290 0 40 HEAB COc1ccccc1C(=O)N[C@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)C(C)C 12790142 AQQXFPNRJJEGIP-IBGZPJMESA-N 413.474 2.027 0 40 HEAB COc1ccc(C)cc1N1C[C@@H](C(=O)NCCCN2CCCCCC2=O)CC1=O 12855204 KUQQKEMSLVUJOP-KRWDZBQOSA-N 401.507 2.265 0 40 HEAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1cc(Cl)ccc1F 12918274 UXINJQIFFSDNRH-UHFFFAOYSA-N 418.899 2.492 0 40 HEAB COc1ccc(C(=O)c2ccccc2)c(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1 13494671 FCQMYUVQLXZZDP-UHFFFAOYSA-N 420.425 2.003 0 40 HEAB CC(=O)c1cccc(NC(=O)C2CCN(C(=O)CNC(=O)c3ccccc3)CC2)c1 13689958 WLJGEWSICFHTSY-UHFFFAOYSA-N 407.470 2.496 0 40 HEAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)Nc3ccccn3)cc1O2 13725457 LVDORLGTMNSBEK-UHFFFAOYSA-N 409.442 2.445 0 40 HEAB COc1ccc(NC(=O)CSCC(=O)Nc2cccc(-n3cnnn3)c2C)cc1 15554474 MQYRAVATUWRFKE-UHFFFAOYSA-N 412.475 2.290 0 40 HEAB O=S(=O)(Cc1noc([C@@H]2C[C@@H](O)CN2Cc2ccccc2)n1)c1ccc(F)cc1 15673960 UTRILESCIYPNRD-AEFFLSMTSA-N 417.462 2.491 0 40 HEAB biogenic,in-vitro CC(C)(C)C(=O)N1CCc2c(nc3cc([C@H]4CCCN4C(=O)C4CC4)nn3c2O)C1 19081548 KGRLWVUHUGHQLR-QGZVFWFLSA-N 411.506 2.439 0 40 HEAB CCc1ncc(CN2C[C@H](C(=O)NC(C)C)[C@@H](c3ccnc(N4CCCC4)n3)C2)cn1 19523456 VQNHQDANAXSDKT-OALUTQOASA-N 423.565 2.169 0 40 HEAB C[C@@H]1CCC[C@H](NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)[C@@H]1C 19539256 OUMVVLHHWMHDSO-HLIPFELVSA-N 404.530 2.323 0 40 HEAB COc1cccc([C@@H](NC(=O)Cc2c(C)[nH]c3ncnn3c2=O)c2ccccc2)c1 19577151 RPAOCWXQVYMLCA-FQEVSTJZSA-N 403.442 2.183 0 40 HEAB CN(C)c1ncc2c(=O)[nH]c(C3CCN(C(=O)COc4ccccc4)CC3)cc2n1 19585725 WLYBZRGTAFCURQ-UHFFFAOYSA-N 407.474 2.169 0 40 HEAB Cc1ccc(NC(=O)c2cnc3c(C)cccn3c2=O)cc1S(=O)(=O)NC(C)C 19714712 VQUHVJNMQLHHET-UHFFFAOYSA-N 414.487 2.250 0 40 HEAB CN(C)c1ccc(C[C@@H](CO)n2cncc2-c2cnc(N3CCOCC3)nc2)cc1 19719318 QSVLKYKKDZFCRV-FQEVSTJZSA-N 408.506 2.019 0 40 HEAB Cc1cnc(CCNC(=O)Cn2cccc(C(=O)NC3CCCCC3)c2=O)s1 19749979 HPKIHINOTPGJNP-UHFFFAOYSA-N 402.520 2.035 0 40 HEAB CNc1cc(CN(C)S(=O)(=O)Cc2ccccc2)nc([C@@H]2CCCN2C(C)=O)n1 19760024 KBPIERUTGNXLAP-SFHVURJKSA-N 417.535 2.164 0 40 HEAB CN(C)S(=O)(=O)N(CC(=O)NCCCc1ccc(F)cc1)c1ccc(F)cc1 20244393 FEZYOARRXUBHLP-UHFFFAOYSA-N 411.474 2.327 0 40 HEAB COC(=O)C[C@@H]1C(=O)NCCN1C(=O)COc1ccc(Oc2ccc(C)cc2)cc1 25027926 YCCGJWWRCCPCIU-LJQANCHMSA-N 412.442 2.056 0 40 HEAB CCOC(=O)C1=C(CSc2nnnn2C(C)C)NC(=O)N[C@H]1c1ccc(C)o1 25671540 ZQLODLLZPQNYFU-AWEZNQCLSA-N 406.468 2.119 0 40 HEAB COc1ccc(-c2nnc(SC[C@@H](O)CN3C(=O)c4ccccc4C3=O)n2C)cc1 26194292 PLLLHMSFIWZJDF-AWEZNQCLSA-N 424.482 2.240 0 40 HEAB COc1cc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)ccc1O 31809732 KPBXEYPRONFEFK-INIZCTEOSA-N 423.458 2.336 0 40 HEAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1 35945889 LQPJWSPRNMGCAP-UHFFFAOYSA-N 424.457 2.252 0 40 HEAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(c3ccccn3)CC1)cn2CC(=O)O 36353252 RYCNJGYXQTZTFG-NRFANRHFSA-N 424.457 2.077 0 40 HEAB COc1ccc([C@H](C)NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1OC 38772241 XQGAUDBEAMWHHQ-ZDUSSCGKSA-N 410.467 2.486 0 40 HEAB O=c1c2c(-c3ccc(Cl)cc3)n3ncnc3nc2ccn1CCCN1CCOCC1 38828843 KADFXUAPRVAKFV-UHFFFAOYSA-N 424.892 2.482 0 40 HEAB COCCn1nc(C(=O)NCc2ccc(CN3C[C@@H](C)C[C@@H](C)C3)cc2)ccc1=O 48310383 LJLPUPDRWIFLGK-HDICACEKSA-N 412.534 2.298 0 40 HEAB Cc1noc(C)c1Cn1c(=O)nc2n1C(=O)N(c1ccc(Br)cc1)C2 61719038 YZTVJHMJRVXEKU-UHFFFAOYSA-N 404.224 2.449 0 40 HEAB COc1cccc(CNC(=O)Cn2cccc(-c3nc(C4CC4)no3)c2=O)c1OC 77200488 AUXPMIMRIQIGAJ-UHFFFAOYSA-N 410.430 2.109 0 40 HEAB COc1ccc2cnn(CC(=O)Nc3nnc(C4CCC4)s3)c(=O)c2c1OC 79478919 QBXCBLZMDSAWRH-UHFFFAOYSA-N 401.448 2.171 0 40 HEAB COc1ccccc1NC(=O)CN1CCN(Cc2cnnn2-c2ccccc2C)CC1 90590475 RLMZRLXVQXLYLP-UHFFFAOYSA-N 420.517 2.341 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)N2CCOC[C@H]2c2c(C)n[nH]c2C)c(Cl)c1 95451731 YNXOKEKCJWCCKW-AWEZNQCLSA-N 413.883 2.229 0 40 HEAB O=C(Nc1ccc(I)cc1)N1CCC[C@@H](N2CCNC2=O)C1 95469270 BKPMFYZEPCIAHA-CYBMUJFWSA-N 414.247 2.313 0 40 HEAB COc1ccc(C(=O)N2CC[C@@H]3CN(Cc4ccncc4)S(=O)(=O)[C@@H]3CC2)cc1 96145434 BXHMMFWCTWYDTJ-UYAOXDASSA-N 415.515 2.157 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2cccc(F)c2)CC[C@]12CC[C@@H](C(=O)NCC1CC1)O2 96261008 NQENNTWYTLOBHC-ADLFWFRXSA-N 410.511 2.300 0 40 HEAB CN1CCN(c2ncnc3c2c(C(=O)NCCc2cccnc2)c2ccccn23)CC1 96264417 BBBRUXBGZUTACV-UHFFFAOYSA-N 415.501 2.002 0 40 HEAB Cc1nnc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)s1 101421063 WYTLOKUMSCCBSU-QUSNUVHPSA-N 408.483 2.203 0 40 HEAB COc1cc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)nc(OC)n1 101657668 RLOZDLYZGJLKAB-DSIZOQBWSA-N 420.425 2.058 0 40 HEAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCc2ccnc(-c3ccco3)c2)cc1 225659127 UGRALNZIHDOLJQ-UHFFFAOYSA-N 411.439 2.474 0 40 HEAB COc1ccc(NC(=O)c2nnc3n2C[C@H]2CN(Cc4ccncc4)C[C@H]2C3)cc1 306139302 SUFDIQOYOOXGHX-IAGOWNOFSA-N 404.474 2.238 0 40 HEAB CN(Cc1cccnc1)C[C@H]1CC2(CCN(S(=O)(=O)c3ccccn3)CC2)CO1 585104613 RMMVJVQDYYWDHM-LJQANCHMSA-N 416.547 2.168 0 40 HEAB O=C(CCc1ccccc1)N1CC[C@H](O)[C@@](O)(CN2CCC(C(F)(F)F)CC2)C1 585282974 AAJKDGCAFTVVGS-AZUAARDMSA-N 414.468 2.218 0 40 HEAB C[C@H](NC(=O)[C@H](O)[C@H](O)c1nc2ccccc2[nH]1)c1nc(-c2cccc(F)c2)no1 1545119995 LFBTYLYZLVDCEE-CIISACIHSA-N 411.393 2.024 0 40 HEAB CCN(C)[C@H]1CCN(C(=O)c2sccc2S(=O)(=O)NCc2cccs2)C1 1654030881 QUTVRCQRKSYHFX-ZDUSSCGKSA-N 413.590 2.454 0 40 HEAB Cn1cc(-c2cnc(OC3CCN(C(=O)c4ncc(F)cc4F)CC3)nc2)cn1 1889211640 HSPCGOIQQUQGBW-UHFFFAOYSA-N 400.389 2.234 0 40 HEAB CCOc1cc(CN2CCO[C@@]3(COCC(=O)N(C(C)C)C3)C2)c(C)cc1OC 2037983803 GPSNWTSSVFFMFX-QFIPXVFZSA-N 406.523 2.241 0 40 HEAB COc1ccc(OC)c(NC(=O)COC(=O)CNC(=O)c2ccc(C)c(C)c2)c1 3362885 IHTOHBCVNURFLJ-UHFFFAOYSA-N 400.431 2.232 0 40 HEAB COc1cccc(-n2c(C)nnc2SCC(=O)Nc2ccc(-n3cnnn3)cc2)c1 3418041 JSSBEHNHCZIJRS-UHFFFAOYSA-N 422.474 2.291 0 40 HEAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nccs3)n2C)cc1 4503501 AOHANYAYOXKSDA-UHFFFAOYSA-N 402.505 2.492 0 40 HEAB COC(=O)C1=C(CSc2nnc(N)s2)NC(=O)N[C@@H]1c1ccccc1Cl 5018328 RQHZXQRQAJEOFW-LLVKDONJSA-N 411.896 2.347 0 40 HEAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)N1CCCc3ccccc31)C2=O 5067345 KLMDBRGRKYSIFI-OYHNWAKOSA-N 413.474 2.010 0 40 HEAB Cc1ccc(CN(CC(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccccc2)cc1 5814300 JHSYNOIEIWLTDM-LJQANCHMSA-N 402.516 2.481 0 40 HEAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc(N2CCCS2(=O)=O)cc1 8231028 KWYRSJZFRLDLJD-GOSISDBHSA-N 403.504 2.386 0 40 HEAB COc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCSCC3)c(=O)[nH]c2c1 8579977 DMVMIDOYGUOXQU-QGZVFWFLSA-N 414.535 2.416 0 40 HEAB COc1ccc2[nH]cc(CCNC(=O)[C@H]3CCCN(c4ncnc5[nH]cnc45)C3)c2c1 8791972 QBNWVXYLXLVUKC-HNNXBMFYSA-N 419.489 2.418 0 40 HEAB biogenic CCOc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc4c(c3)OCO4)c2n1 9739482 RWZMRVLGLKBKBX-UHFFFAOYSA-N 419.397 2.002 0 40 HEAB COc1ccc(COC[C@@H](O)CSc2nc3nc(C)cc(C)n3n2)cc1OC 9863663 ZXFUVAWRMTYBEH-OAHLLOKOSA-N 404.492 2.428 0 40 HEAB COc1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)c1 10059990 KZPFWKISGQAAHM-LBPRGKRZSA-N 424.475 2.027 0 40 HEAB COC(=O)c1ccc([C@H]2c3c(-c4ccccc4)nnc(O)c3Nc3nnnn32)cc1 10232546 BTLXLNHTKGDUTG-KRWDZBQOSA-N 401.386 2.317 0 40 HEAB Cc1ccc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 11603009 SKASELORJKKWPU-GOSISDBHSA-N 416.499 2.236 0 40 HEAB CN1CCN(c2ncc(-c3ccnc(N4CCOCC4)n3)c(-c3cccs3)n2)CC1 12326580 AYVJSIHQLDMKBU-UHFFFAOYSA-N 423.546 2.251 0 40 HEAB COc1cc(C(=O)NCCCn2cnc3ccccc32)cc(Cl)c1OCC(N)=O 12554402 ZOKCDBYZIZATKC-UHFFFAOYSA-N 416.865 2.383 0 40 HEAB CCCCOC(=O)c1ccc(OS(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1 12853675 YLQABEFAKFKIJM-UHFFFAOYSA-N 413.473 2.059 0 40 HEAB COc1ccc(Cl)cc1S(=O)(=O)Nc1cc2c(cc1C)n(C)c(=O)c(=O)n2C 13364518 IERFJFSHBRUFLG-UHFFFAOYSA-N 423.878 2.008 0 40 HEAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 14024234 IHQUOCLOMMCGTO-FQEVSTJZSA-N 417.531 2.419 0 40 HEAB COc1ccc(C(=O)N[C@H](C(=O)O[C@H](C)C(=O)N2C[C@H](C)O[C@H](C)C2)C(C)C)cc1 14202201 IJQHYXLLNDTRML-OLMMMNRUSA-N 420.506 2.017 0 40 HEAB O=C(CN(C(=O)c1csnn1)c1ccccc1F)NCc1ccc2c(c1)OCO2 15935890 YTFADKMYPKZAKC-UHFFFAOYSA-N 414.418 2.369 0 40 HEAB COc1ccc(N2C(=O)N=C(O)[C@@]3(Cc4ccccc4N4CCN(C)C[C@@H]43)C2=O)cc1 17044051 XGMSQGKASJXCND-XXBNENTESA-N 420.469 2.481 0 40 HEAB CCCCS(=O)(=O)N1CCC2(CC1)NC(=O)N(Cc1ccc(Cl)cc1)C2=O 17271102 XEUYTBMVARXRCP-UHFFFAOYSA-N 413.927 2.356 0 40 HEAB COc1ccc(C(=O)C2=NN[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]23)cc1 18190553 DFIIYXLKAIGCMS-ZBFHGGJFSA-N 417.343 2.414 0 40 HEAB COc1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)c2ccco2)cc1OC 18520497 XUXHXJBYZBEUJJ-HIFRSBDPSA-N 416.430 2.472 0 40 HEAB CCNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCCN(C(=O)c2cc[nH]n2)C1 19528600 BGFZSLOXVZFWBD-HSZRJFAPSA-N 418.501 2.468 0 40 HEAB COCC(=O)N1CCCC[C@H]1c1nc(C)c2c(n1)N(Cc1ccccn1)C(=O)CC2 19695835 CSIREBHXSHLZDY-SFHVURJKSA-N 409.490 2.359 0 40 HEAB COCCNC(=O)c1cc([C@H]2CN(C(=O)c3ccncc3)CCO2)nc2ccccc12 19753922 VMALTSQRMARIBC-OAQYLSRUSA-N 420.469 2.220 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccn2C)N2CCOCC2)cc1Cl 21154478 DAXAHEKEMHCTBA-KRWDZBQOSA-N 413.927 2.039 0 40 HEAB COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1cn(C)c2ccccc12)N(C)C 21698335 OFZRTDTUKKZZLR-FQEVSTJZSA-N 408.502 2.222 0 40 HEAB CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)N2CCc3ccccc32)c1 24802858 XHILNYAQBIOGHN-CQSZACIVSA-N 402.472 2.119 0 40 HEAB COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1OC 30752764 LFOOFDHAQUIPLT-OAHLLOKOSA-N 424.544 2.482 0 40 HEAB CCOc1cc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)ccc1OCc1ccncc1 31914103 FTERDIMWNXUSQN-KRWDZBQOSA-N 404.488 2.318 0 40 HEAB COc1cc(N2C[C@H](C(=O)Nc3c(C)nn(C)c3C)CC2=O)cc(OC)c1OC 32455673 LTYPQRUBNITVHZ-CYBMUJFWSA-N 402.451 2.054 0 40 HEAB CCOC(=O)[C@H]1CSCCN1C(=O)c1cn(-c2ccccc2C(F)(F)F)nn1 33016128 OUIVJUGQTZSGPH-CQSZACIVSA-N 414.409 2.407 0 40 HEAB COC(=O)C1=C(CN2CCC[C@H](C)C2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 34087027 KSWFRTPPWGGEKZ-DJJJIMSYSA-N 403.479 2.217 0 40 HEAB C[C@@H](C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 34800915 UKMVDWODKSTKRH-INIZCTEOSA-N 411.543 2.217 0 40 HEAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(Cc3ccncc3)CC2)c2ccccc21 36358602 RLQNQKXPWIZCSU-OAQYLSRUSA-N 408.458 2.064 0 40 HEAB O=C(CC[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCc2ccccc2C1 36580049 TVQXCUQKVLGXLX-GOSISDBHSA-N 421.453 2.201 0 40 HEAB O=C(NCc1cccc(CN2CCOCC2)c1)c1ccc(CN2CCOCC2)cc1 38831656 VGYLXVMZIGSEGL-UHFFFAOYSA-N 409.530 2.281 0 40 HEAB Cn1ccnc1COc1ccc(C(=O)NCc2ccc(N3CCOCC3)nc2)cc1 40119445 JIAJUEKOSYFWCX-UHFFFAOYSA-N 407.474 2.161 0 40 HEAB CS(=O)(=O)Nc1ccc(NC(=O)CCS(=O)(=O)C2CCCC2)cc1Cl 40120585 XFPUYCRYGQOAIV-UHFFFAOYSA-N 408.929 2.398 0 40 HEAB CC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(F)c3)c2=O)cc1 44837209 ZVAJOBRFNKCJQQ-UHFFFAOYSA-N 420.404 2.017 0 40 HEAB CN(CCNC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccccc1 44916976 ZQXQFTNJRJKNOC-GOSISDBHSA-N 423.922 2.120 0 40 HEAB Cc1ccc(N2CN(CC(=O)Nc3cc(C)on3)S(=O)(=O)c3cccnc32)cc1 65240164 AZYCTGOZWXKGCB-UHFFFAOYSA-N 413.459 2.425 0 40 HEAB COc1ccccc1CN1CCc2nc(SCC(=O)NC(C)C)nc(O)c2C1 67291361 LDYKWCVFTTVRPI-UHFFFAOYSA-N 402.520 2.366 0 40 HEAB C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)Nc1cnn(-c2ccncc2)c1 78974958 HHYRRXDBCNQYEF-ZDUSSCGKSA-N 400.464 2.140 0 40 HEAB Cc1nn(C)cc1[C@H]1CC(c2cccc(O)c2)=NN1c1ccc(S(N)(=O)=O)cc1 95101211 DFQDLBXHNVIEHB-HXUWFJFHSA-N 411.487 2.437 0 40 HEAB O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)NCCCc1nnc2ccccn12 95472578 XUTFYBQIPRISLR-UHFFFAOYSA-N 422.876 2.355 0 40 HEAB COCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc(S(N)(=O)=O)ccc21 100872959 PWMUGAHFKANOTA-CCHZAIEZSA-N 423.541 2.199 0 40 HEAB O=C(NCc1nnc2n1CCC2)N1[C@H]2CC[C@H]1CC(O)(Cc1ccc(F)cc1F)C2 101926777 HLPXCKXNRFFYBJ-HOTGVXAUSA-N 417.460 2.313 0 40 HEAB Cc1nccn1-c1ccc(CNC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1 216186835 LDFQEBNZHDLLKM-UHFFFAOYSA-N 416.478 2.402 0 40 HEAB CN1CCN(c2ncc3c(n2)[C@]2(CCN(Cc4ccc5c(c4)CCC5)C2)COC3)CC1 248100906 DVHSOGHZCYGPLB-VWLOTQADSA-N 419.573 2.391 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)NCCOc2ccc(Cl)cc2)Oc2ccccc21 260853378 XPAPBHIMKAQSHS-GOSISDBHSA-N 424.906 2.452 0 40 HEAB O=S(=O)(c1ccccc1F)N1CC[C@@]2(COCc3cnc(NC4CC4)nc32)C1 306127690 GEYIUKVSLRBKON-IBGZPJMESA-N 404.467 2.053 0 40 HEAB CCCNC(=O)CN1CCN(C(=O)c2ccc3c(c2)NC(=O)c2ccccc2N3)CC1 390827350 GJXFYKWNTDUIPG-UHFFFAOYSA-N 421.501 2.280 0 40 HEAB O=C(Cc1ccccc1)N1CC[C@](O)(CNCCc2ccccc2Cl)[C@@H](O)C1 585290753 WSQVSKAUPTUWAE-UNMCSNQZSA-N 402.922 2.039 0 40 HEAB CCc1nnc(Nc2cc([C@H]3CCCN3C(=O)/C=C/c3ccnn3C)nc(C)n2)s1 585292828 SPVXCCKXKGHFSO-KXPUMZMLSA-N 424.534 3.053 0 40 HEAB Cc1csc(-c2cccc(C(=O)NC[C@@]3(CO)COCC4(CCC4)N3C)c2)n1 1645674238 SJVAEQWJCOYOTC-OAQYLSRUSA-N 401.532 2.464 0 40 HEAB COc1ccnc(N2C[C@H]3CN(C(=O)C4(c5ccccc5)CCOCC4)C[C@H]3C2)n1 1888870149 JDMAIIWNHZEGHE-HDICACEKSA-N 408.502 2.128 0 40 HEAB COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc(C(=O)OC)c1 4731979 HHSOKKGGJOKZLN-CQSZACIVSA-N 414.389 2.391 0 40 HEAB Cn1c(N2CCCC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C 5026483 STVWPPICFYELMR-UHFFFAOYSA-N 408.289 2.389 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)cc1 5984154 KBGWKGNPCYTOGW-UHFFFAOYSA-N 404.488 2.453 0 40 HEAB Cn1c(=O)n(C)c2nc(NC(=O)CCC(=O)NCCc3ccc(Cl)cc3)ccc21 6633102 VKSHXOFMBPJIIT-UHFFFAOYSA-N 415.881 2.003 0 40 HEAB Nn1c(SCc2cc(=O)n3c4c(sc3n2)CCCC4)nnc1-c1ccco1 7047634 MMDHUAIYQQOWMB-UHFFFAOYSA-N 400.489 2.492 0 40 HEAB O=C(c1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 8191884 SVGJATNWYHSFTK-UHFFFAOYSA-N 414.462 2.158 0 40 HEAB Cc1ccc(C)c(N2CCN(C(=O)CCn3c(=O)[nH]c4ccccc4c3=O)CC2)c1 8608257 UHPRLGTUMPIJJT-UHFFFAOYSA-N 406.486 2.046 0 40 HEAB Cc1noc(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 8719197 CZJZQRVDZJLJBS-UHFFFAOYSA-N 417.940 2.472 0 40 HEAB COc1ccc(CCNC(=O)NC[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1 9065714 YFIYZUMJMSGUBG-MRXNPFEDSA-N 411.458 2.319 0 40 HEAB COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2CCCN21 9109538 OASZSDRWHDSHDS-GBPOLFSSSA-N 421.428 2.266 0 40 HEAB Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 10112783 RSDWZLACUIFMKK-UHFFFAOYSA-N 414.487 2.417 0 40 HEAB COc1nc(C)c(CC(=O)N2Cc3ccccc3OC3(CCOCC3)C2)c(OC)n1 12121889 FGWSQPPVZBLBCF-UHFFFAOYSA-N 413.474 2.315 0 40 HEAB C[C@@H](CC(=O)N1CCC[C@H](c2cc3nc4c(c(O)n3n2)CCCC4)C1)n1cncn1 12154015 CTDSHPSSVXPVCR-GJZGRUSLSA-N 409.494 2.263 0 40 HEAB CCCCn1nc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)c2ccccc2c1=O 12753503 OOOIIWUOQUHELY-UHFFFAOYSA-N 411.462 2.096 0 40 HEAB CCc1cccc(OCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c1 12780440 RXBPUKFVFDMSMX-UHFFFAOYSA-N 412.515 2.042 0 40 HEAB CCc1ccc(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)cc1 12999304 MMZDFCUFSOCMJV-UHFFFAOYSA-N 402.516 2.341 0 40 HEAB CC[C@H](C)N1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 13576036 LRBIMRVFMWSMMB-CDBMDMLJSA-N 419.481 2.154 0 40 HEAB Cc1cccc(C(=O)NCC(=O)OCc2cc(=O)n3nc(C(C)C)sc3n2)c1 15733893 FWZKXLIFAJEHJO-UHFFFAOYSA-N 400.460 2.056 0 40 HEAB CN(Cc1ccc(C(=O)NC2CC2)cc1)S(=O)(=O)c1cccc2nsnc12 19079407 PPTVLAQTLKRYQL-UHFFFAOYSA-N 402.501 2.404 0 40 HEAB C[C@@H]1CN(C(=O)CN2C[C@H](c3ccc(F)cc3)[C@@H](c3csnn3)C2)C[C@@H](C)O1 19497244 KJXMCRCETQORSC-DTDBQYNISA-N 404.511 2.496 0 40 HEAB Cc1nc([C@@H]2CCCN(S(C)(=O)=O)C2)nc2c1CCCN2CCc1ccccn1 19706706 IENOIWQJMNWJNH-QGZVFWFLSA-N 415.563 2.314 0 40 HEAB Cn1ncc2c(=O)n(CC(=O)Nc3ccc(OCc4ccccc4F)cc3)cnc21 19716136 SYEUAJFNWWRSDU-UHFFFAOYSA-N 407.405 2.487 0 40 HEAB CC(=O)N1CCN(Cc2nc3cc(NC(=O)COc4ccccc4)ccc3n2C)CC1 20029196 FBIAJPWHEJNIPO-UHFFFAOYSA-N 421.501 2.255 0 40 HEAB Cn1cccc1[C@H](CNS(=O)(=O)c1ccc2c(c1)CCCC2)N1CCOCC1 21154300 OYKWRTWRKDCSED-NRFANRHFSA-N 403.548 2.256 0 40 HEAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 22328129 UUZKVLGWBORPBQ-OAHLLOKOSA-N 424.544 2.042 0 40 HEAB O=C(CSc1nnnn1Cc1ccccc1)Nc1ccc(CN2CCOCC2)cc1 23873166 SRHACXSLOJUQIZ-UHFFFAOYSA-N 424.530 2.284 0 40 HEAB CCCCNC(=O)CN1CCN(C[C@H](O)COc2ccc(Cl)cc2Cl)CC1 32771809 XNNZJUFNULVUEF-INIZCTEOSA-N 418.365 2.267 0 40 HEAB Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)O[C@H](C)C(=O)N3CCNC3=O)c12 32869756 QTPXXIALMFOTAU-LLVKDONJSA-N 412.377 2.434 0 40 HEAB CC(C)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCCO2 35485552 RSFBDYKGWKPKKX-GHTZIAJQSA-N 409.486 2.252 0 40 HEAB CC(C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccccc1C(F)(F)F 36353338 FVOOIDCYLTVLSS-RISCZKNCSA-N 421.441 2.155 0 40 HEAB Cc1ccc(Cl)cc1NC(=O)C(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 42073478 NSVRSPONLHOIEJ-UHFFFAOYSA-N 409.895 2.154 0 40 HEAB Cc1ccc(CNC(=O)C2CCN(C(=O)[C@H](C)NC(=O)c3ccoc3)CC2)cc1F 48231250 OZYLRHHGYVYLGX-HNNXBMFYSA-N 415.465 2.400 0 40 HEAB NC(=O)c1ccsc1NC(=O)CN1CCCC[C@H]1CNC(=O)Nc1ccccc1 72276836 JOILNGTUYSGFKY-HNNXBMFYSA-N 415.519 2.462 0 40 HEAB CC[C@H]1CN(C(C)=O)[C@H](CC)CN1C(=O)Cc1c(C)nc2nc(SC)nn2c1C 72309236 LFLQDFMPCINZGB-CVEARBPZSA-N 418.567 2.253 0 40 HEAB C[C@@H](CCc1ccco1)NC(=O)CN1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2 72325882 HXAUERZCWKMSKL-QMHKHESXSA-N 424.501 2.281 0 40 HEAB Cc1nc(=O)c2cc(Cl)ccc2n1C1=CCN(C(=O)CN2CCCC2=O)CC1 72348299 HIZCGPSTPKLFPE-UHFFFAOYSA-N 400.866 2.054 0 40 HEAB CCO[C@@H](CCN(C)C)CNS(=O)(=O)c1ccc(OC)c(Br)c1 79060485 CLUSYRRYHOJAKQ-LBPRGKRZSA-N 409.346 2.093 0 40 HEAB Cc1nc(-c2ccccc2)sc1C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 79493115 CZXLPJNTIVKFHC-INIZCTEOSA-N 405.545 2.063 0 40 HEAB COC(=O)Cn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc(OC)ccc21 100877055 JKLNNWUCSOVLPR-MRCUWXFGSA-N 414.439 2.412 0 40 HEAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)O[C@H]2CCOC2=O)c1 104675126 VOVRJZVRRISAJD-UGSOOPFHSA-N 401.440 2.299 0 40 HEAB O[C@H](COC[C@@H]1C[C@H]2CC[C@H]1C2)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 106219756 UNWXQKNXCPTZFK-VMXMFDLUSA-N 402.535 2.347 0 40 HEAB CC(C)OCCCNc1ccc(C(=O)O)cc1S(=O)(=O)NC[C@@H]1CCCO1 217501533 GCQIALTZLDOXJL-HNNXBMFYSA-N 400.497 2.069 0 40 HEAB CCc1ccc(N(CC(=O)NCCOc2ccc(OC)cc2)S(C)(=O)=O)cc1 223786375 CTFWYGJRFXHKNZ-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCOc2cccc(C)c2C)cc1 223970801 BGVUEHSKMAMQIJ-UHFFFAOYSA-N 406.504 2.128 0 40 HEAB COc1cccc(N(CC(=O)N[C@@H](C)c2cc(OC)ccc2OC)S(C)(=O)=O)c1 225633361 MYIQBVIKBQWMDR-AWEZNQCLSA-N 422.503 2.356 0 40 HEAB O=C(NCCN1Cc2cc(F)ccc2OCC1=O)c1cncc(Br)c1 225771258 YZHXHULWVFZQSD-UHFFFAOYSA-N 408.227 2.134 0 40 HEAB O=C(C1CCC1)N1C[C@H]2Oc3ncccc3S(=O)(=O)N(Cc3ccccc3)[C@@H]2C1 306130020 IUCSZQIFHIYJED-QZTJIDSGSA-N 413.499 2.044 0 40 HEAB O=C(Nc1cccc(F)c1)c1nnc2n1C[C@H]1CN(C(=O)c3ccncc3)C[C@@H]1C2 306135676 OXNLKWXEKSKZLY-LSDHHAIUSA-N 406.421 2.009 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(OC)cc2)cc1C 408616588 AHRKIHDMIBMGES-OAHLLOKOSA-N 406.504 2.386 0 40 HEAB COC(=O)c1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1 409232804 QEOHTPMHDODNCP-LFIBNONCSA-N 409.398 2.013 0 40 HEAB CC(C)n1nnnc1-c1ccccc1NS(=O)(=O)c1ccc2c(c1)CC(=O)N2C 554726867 YPLFZPFBMMICPS-UHFFFAOYSA-N 412.475 2.241 0 40 HEAB Cc1ccc(N2C[C@H](C(=O)NCc3nnc4n3C[C@@H](C(F)(F)F)CC4)CC2=O)cc1 575607753 PARBCINVNQMUED-KGLIPLIRSA-N 421.423 2.381 0 40 HEAB Cc1ccc(NS(C)(=O)=O)c(NC(=O)[C@@H](C)N2C(=O)c3ccc(C)cc3C2=O)c1 1630025116 DCCPFGCASGFIBB-CYBMUJFWSA-N 415.471 2.298 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)CCN1S(=O)(=O)c1ccc(F)cc1 1080677 HUTGDHJGQPOULV-ZDUSSCGKSA-N 416.471 2.049 0 40 HEAB CCOC(=O)c1nnn([C@H](CC)C(=O)Nc2ccc(OC)cc2)c1C(=O)OCC 2686871 BSOZRKPQICGUOH-CQSZACIVSA-N 404.423 2.230 0 40 HEAB CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC5(CC4)OCCO5)[C@H]3C[C@]21O 4042129 NWQKPLHTFSPSHT-HAEXGWGOSA-N 423.550 2.103 0 40 HEAB biogenic COc1ccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)cc1 4156555 QWZASYGGEXFFEY-DJLVLGKWSA-N 413.470 2.477 0 40 HEAB COc1ccc(NC(=O)C[S@@](=O)CC(=O)Nc2cc(OC)ccc2OC)cc1 4190158 PSUOATSNGVYERT-NDEPHWFRSA-N 406.460 2.038 0 40 HEAB COc1ccc(S(=O)(=O)Nc2cc(N3CCCS3(=O)=O)ccc2OC)cc1 5075816 DQEONGTUWLYHFE-UHFFFAOYSA-N 412.489 2.045 0 40 HEAB COc1ccc(OCCSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1 5689165 BQKBWOUFLHSGAE-UHFFFAOYSA-N 410.517 2.282 0 40 HEAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(OC)c(OC)c2OC)cc1 6552351 GJQBRBKXKWREFV-UHFFFAOYSA-N 403.387 2.295 0 40 HEAB C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)CS2 7768633 ZEEUOZDNIHTQQB-VQIMIIECSA-N 423.560 2.254 0 40 HEAB Cc1csc2nc(COC(=O)c3ccc4c(c3)NC(=O)[C@@H]3CCCN43)cc(=O)n12 7813745 XVDVYVCNUBWWRG-INIZCTEOSA-N 410.455 2.342 0 40 HEAB Cc1ccc(N2CCn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)c(C)c1 9157063 ZKBDYEBUXOXHTB-UHFFFAOYSA-N 422.533 2.151 0 40 HEAB CCCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)n[nH]c1=O 9691844 CRFWFLGWKPTMPZ-UHFFFAOYSA-N 403.508 2.385 0 40 HEAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2OC)S(C)(=O)=O)c1 10441206 QQXQHVQSPWVPAS-UHFFFAOYSA-N 406.460 2.277 0 40 HEAB C[C@@H](NC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)c1ccc(S(C)(=O)=O)cc1 10968653 QXHAGILSYVYHRB-CQSZACIVSA-N 414.483 2.230 0 40 HEAB O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)Nc1ccc2c(c1)OCCO2 11758427 LGYKPQWDXMFZEE-UHFFFAOYSA-N 421.388 2.131 0 40 HEAB O=C(Nc1ccc(F)c(F)c1)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1 12030885 XYCZNFVYYGJBHK-AWEZNQCLSA-N 415.439 2.178 0 40 HEAB CS(=O)(=O)c1cnc(-c2cccnc2)nc1C1CCN(C(=O)c2ccccn2)CC1 12132986 KAFOTBFALONNMQ-UHFFFAOYSA-N 423.498 2.357 0 40 HEAB CCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C 12231427 FMSRYLULYDJBHN-UHFFFAOYSA-N 412.881 2.421 0 40 HEAB COc1ccccc1[C@H](CNS(=O)(=O)c1ccc2c(c1)sc(=O)n2C)N(C)C 12362311 VJVWVSBVDWDWSH-INIZCTEOSA-N 421.544 2.190 0 40 HEAB CC(C)c1ccc([C@@H](NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)C(C)C)cc1 12551881 FQFIUVAVOWVGQT-SFHVURJKSA-N 411.506 2.071 0 40 HEAB CCCCn1c(N)c(N(C(=O)CCc2c(C)noc2C)C2CCCC2)c(=O)[nH]c1=O 12688729 YJUQFBGAXDPFGL-UHFFFAOYSA-N 417.510 2.432 0 40 HEAB O=C(O)c1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 12825591 DHEUDGNXYRMOBU-UHFFFAOYSA-N 424.500 2.360 0 40 HEAB COc1ccc([C@H](CNC(=O)CSc2nnnn2C2CC2)N2CCCCC2)cc1 13021570 FAQXUJIQRKWHMB-SFHVURJKSA-N 416.551 2.452 0 40 HEAB COC(=O)C1CCN(C(=O)[C@@H](C)N2c3cccc4cccc(c34)S2(=O)=O)CC1 13648962 OCNLHOUFODNNKC-CYBMUJFWSA-N 402.472 2.149 0 40 HEAB C[C@H]1Oc2ccccc2N(CCC(=O)OCC(=O)N2CCc3sccc3C2)C1=O 14315525 VTIKBQBETFWQRG-CQSZACIVSA-N 414.483 2.380 0 40 HEAB COc1ccc(-c2nc3n(n2)[C@H](C(=O)Nc2ccc(OC)cc2OC)CC(=O)N3)cc1 14607342 XPFORRIPJXCJDF-INIZCTEOSA-N 423.429 2.493 0 40 HEAB COc1ccccc1CC(=O)N1CCN(Cc2cc(-c3ccncc3)nn2C)CC1 19289057 ATORCTFWEAKPAU-UHFFFAOYSA-N 405.502 2.378 0 40 HEAB O=C(CN1CC[C@@]2(CCC1=O)NC(=O)c1cc(Cl)ccc1N2)NC1CCCC1 19345885 UIZHJUHYQIEOJE-HXUWFJFHSA-N 404.898 2.263 0 40 HEAB CCOC(=O)[C@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@H]1c1ccc(O)c(OC)c1 19818155 FUBZXRVJNCWFDC-UXHICEINSA-N 423.469 2.165 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1 20012905 PULSOMUZCKIZIN-CQSZACIVSA-N 422.503 2.210 0 40 HEAB COc1ccc([C@H](C)NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 20489495 RFMKQJSNJKJMOD-AWEZNQCLSA-N 422.503 2.356 0 40 HEAB CSCC[C@@H]1N[C@@]2(C(=O)Nc3ccc(C)cc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12 20610861 HGEBMVUMLBLGLT-RQXXJAGISA-N 413.543 2.411 0 40 HEAB biogenic O=C(C[C@@H](NCCCN1CCOCC1)C(=O)O)Nc1cc(Cl)cc(Cl)c1 22997119 UKLJFZNPUXUYRJ-OAHLLOKOSA-N 404.294 2.087 0 40 HEAB CC(=O)Nc1ccc(C(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)cc1 25050368 UCVUFGRRCTVFCT-UHFFFAOYSA-N 404.474 2.128 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc2nnc(SCc3occc3C(=O)OC)n2c1 25166353 VREXMBIVBFNKIY-UHFFFAOYSA-N 424.504 2.432 0 40 HEAB O=C1CN(CCc2cccs2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 35595105 WOHCGKFHOZKXDO-SJORKVTESA-N 410.948 2.458 0 40 HEAB CC(C)[C@H](N)C(=O)N1CCC([C@H]2C[C@H](C(=O)Nc3ccc(F)cc3)CN2C)CC1 36734307 QKSWRLUEVKNXTK-DBVUQKKJSA-N 404.530 2.306 0 40 HEAB Cc1cc(C)n(-c2ccc(NC(=O)C3=NN(c4ccc(F)cc4)[C@@H](C(N)=O)C3)cn2)n1 40088981 AXZZDFMJBJLGPC-GOSISDBHSA-N 421.436 2.082 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)CCN2CCO[C@H](c3ccc(Cl)cc3)C2)cc1 40153707 CHTVYABNXSXDAA-SFHVURJKSA-N 423.922 2.390 0 40 HEAB CS(=O)(=O)N1CCCC[C@H]1C(=O)NCc1cccnc1OCc1ccccc1 48231927 SMVLATIMQSKDSC-SFHVURJKSA-N 403.504 2.091 0 40 HEAB Cc1nc(CSCCC(=O)N2CCC(NC(=O)c3cnn(C)c3)CC2)cs1 48300996 PQPUHBXLZNSIHY-UHFFFAOYSA-N 407.565 2.229 0 40 HEAB Cc1cc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)no1 57493742 FENXLZPGSWQUKH-UHFFFAOYSA-N 416.484 2.464 0 40 HEAB O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)N1CCCCC1 57504041 WNEDDUCRAZRYDU-UHFFFAOYSA-N 404.430 2.226 0 40 HEAB O=C(N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCC1)c1cccc(Oc2ccccc2)c1 58217531 FUIVQIKDECMHLM-PMACEKPBSA-N 400.500 2.470 0 40 HEAB COc1cccc(NC(=O)Cn2c(=O)n(C)c(=O)c3c2c(-c2ccccc2)cn3C)c1 67235216 BJFQTWRCVNBFDH-UHFFFAOYSA-N 418.453 2.353 0 40 HEAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc(=O)c(OCc2ccccc2)cn1C 71332932 ZHSXVOCUSJQKEK-LJQANCHMSA-N 420.465 2.478 0 40 HEAB COc1ccc(C(=O)N2CCC(C(=O)c3ccnn3C)CC2)cc1Cn1cccn1 72337588 CIKGRIUGIXZQJN-UHFFFAOYSA-N 407.474 2.409 0 40 HEAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCC(N2CCS(=O)(=O)CC2)CC1 95467395 CDRQSUQFCKFMBZ-KRWDZBQOSA-N 422.591 2.473 0 40 HEAB O=C(NCCc1nnc2n1CCCC2)c1ccccc1SCC(=O)N1CCCC1 96012138 XXHXIYTWBPNCQV-UHFFFAOYSA-N 413.547 2.301 0 40 HEAB CC[C@@H](CO)NC(=O)c1ncn2c(C3CCN(Cc4cccnc4)CC3)ccnc12 96155708 CLIOLBKQSIDCFJ-SFHVURJKSA-N 408.506 2.005 0 40 HEAB CN(C)CC(=O)N1CCN(c2ccc3ccc(C(=O)NCc4ccccc4)cn23)CC1 96156017 ZCPDDWJCOVATFY-UHFFFAOYSA-N 419.529 2.080 0 40 HEAB CC1CCN(C(=O)C2CCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)CC1 100191946 RXGXCHIHTMDLJS-LJQANCHMSA-N 401.482 2.428 0 40 HEAB CC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4CCC[C@H](C)C4)nc(=O)c32)cc1 139077341 JXCGBPKYSFDESV-BLLLJJGKSA-N 423.473 2.273 0 40 HEAB COc1ccc(OC)c(N([C@H](C)C(=O)NCc2ccccc2C)S(C)(=O)=O)c1 220210702 YZEQHTDKXWJFFR-OAHLLOKOSA-N 406.504 2.483 0 40 HEAB COc1ccccc1N(CC(=O)NCCOc1ccc(C)cc1C)S(C)(=O)=O 223821045 VXTDGRASUWVQEV-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB Cc1ccc2c(c1)O[C@H](C(=O)NCCOc1ccccc1Cl)CN2S(C)(=O)=O 224486557 LHWKHALQMOEFNL-SFHVURJKSA-N 424.906 2.371 0 40 HEAB C[C@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NC[C@@H]3CCCO3)n2)C1 225907647 WXSBUUDVHSLCDS-HOTGVXAUSA-N 420.583 2.015 0 40 HEAB COCCN1CC[C@]2(CN(C(=O)c3ccco3)C[C@H]2c2cn(C(C)C)cn2)C1=O 306137967 RLJLGMCEBUUHGG-HRAATJIYSA-N 400.479 2.162 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCOC(C)C)C2)cc1 408556877 FDQVYJFZNGDWST-KRWDZBQOSA-N 412.552 2.417 0 40 HEAB O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)Nc1ccccc1Br 408623214 RGLYBZNQDUUNEX-GQYKBVJTSA-N 401.260 2.441 0 40 HEAB COc1ccc2[nH]c(C(=O)NCCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(C)c2c1 524732230 QSGIKLBGIJTTDA-SJORKVTESA-N 420.513 2.496 0 40 HEAB biogenic O=C(CCc1ccccc1)N1CC[C@@H](O)[C@](O)(CNCCc2c[nH]c3ccccc23)C1 585286941 YHNLOWXDGZXWSQ-NOZRDPDXSA-N 421.541 2.257 0 40 HEAB COC1CN(C(=O)[C@@H]2CN(CC3CCOCC3)[C@H]3c4cc(F)ccc4OC[C@@H]23)C1 1772595869 PMKRGPZETBOIRA-DYXWJJEUSA-N 404.482 2.091 0 40 HEAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)NCCc1ccc(F)cc1 2627995 SZZWGNWDPLUALE-IBGZPJMESA-N 408.433 2.129 0 40 HEAB COc1ccc2[nH]c(=O)c(CN(CCO)C(=S)NCCc3ccccc3)cc2c1 4133214 QIAGKQOFFMXIJQ-UHFFFAOYSA-N 411.527 2.448 0 40 HEAB Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)C(=O)NCCC(C)C)c2ccco2)cc1 4519002 AUNMDGPZYRGGCX-SFHVURJKSA-N 406.504 2.382 0 40 HEAB Cc1cc(OCC(=O)NCCCN2CCCC2=O)c2c3c(c(=O)oc2c1)CCCC3 5246342 ILVGKKMZJXBZSD-UHFFFAOYSA-N 412.486 2.488 0 40 HEAB CCN(C(=O)CSc1nnc(C)n1-c1cccc(C)c1)[C@@H]1CCS(=O)(=O)C1 5358681 GHCZXMAMQLGAOI-MRXNPFEDSA-N 408.549 2.012 0 40 HEAB Cn1c(=O)n(Cc2ccccc2F)c(=O)c2c1nc1n2CCCN1Cc1ccccc1 5454109 NEGVDVQTYNQQHZ-UHFFFAOYSA-N 419.460 2.494 0 40 HEAB CCCCN(C(=O)COc1ccc(C)c(C)c1)c1c(N)n(CCC)c(=O)[nH]c1=O 5634430 ZHZXXZXOWIIVRX-UHFFFAOYSA-N 402.495 2.358 0 40 HEAB Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(C)n1C[C@@H]1CCCO1 5870925 PZCYAKRKSADPBC-SFHVURJKSA-N 423.469 2.458 0 40 HEAB CCOc1cc(C(=S)N2C[C@H](C)O[C@@H](C)C2)ccc1OCC(=O)N1CCOCC1 6960763 AVIYCRLQBNVPRH-HOTGVXAUSA-N 422.547 2.108 0 40 HEAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N(C)Cc1cnn(Cc3ccccc3)c1)C2=O 8265613 GQCXVEVGWZUIBN-UZUQRXQVSA-N 423.517 2.391 0 40 HEAB Cn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1SCC(=O)Nc1nncs1 9303661 PZVOQXQHYRYQEV-UHFFFAOYSA-N 423.911 2.232 0 40 HEAB CC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc3c(c1)NC(=O)[C@H](C)S3)C2=O 9377309 YTWOFGKBGVXHRU-JVIGMCFJSA-N 402.476 2.265 0 40 HEAB Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCNc1ccc(Cl)cc1 10049317 JXEJLCSDMROICJ-UHFFFAOYSA-N 400.870 2.069 0 40 HEAB COCCNC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1cc(C)ccc1OC 10300907 BYYHSJLNRXYTIM-UHFFFAOYSA-N 406.504 2.270 0 40 HEAB Cc1nc(NC(=O)CSc2nnc3n(C)c(=O)c4ccccc4n23)sc1C 10422887 KVCKLWOQTLYEFI-UHFFFAOYSA-N 400.489 2.385 0 40 HEAB O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)c1ccc(Br)o1 10704992 QRDQOCYNAXMDNT-UHFFFAOYSA-N 413.293 2.160 0 40 HEAB COc1ccc2c(c1)CCN(S(=O)(=O)CCNC(=O)Cc1cccc(C)c1)C2 10705204 LMXNOFHSPZETFU-UHFFFAOYSA-N 402.516 2.050 0 40 HEAB COc1cc(CN2CCC(c3nnsc3S(C)(=O)=O)CC2)cc(OC)c1O 12121351 CZWNWIPKVFECQQ-UHFFFAOYSA-N 413.521 2.044 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nn(C)c4ncccc34)CC2)cc1 12186694 OSWNGSNNBLVZNB-UHFFFAOYSA-N 413.503 2.495 0 40 HEAB COc1ccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)NCc3cccc(OC)c3)[C@@H]4C2=O)cc1 12892552 ZTZTWLCKGWFFER-JCUDRXCFSA-N 420.465 2.307 0 40 HEAB COc1cc(NC(=O)C[C@H]2C(=O)OCCN2Cc2ccccc2)cc(OC)c1OC 14165411 DFVQPEJCOARZCU-KRWDZBQOSA-N 414.458 2.469 0 40 HEAB O=C(CSc1ccccc1C(=O)N1CCN(c2ncccn2)CC1)N1CCCC1 14235234 ZONBKZDPEYITOD-UHFFFAOYSA-N 411.531 2.154 0 40 HEAB Cc1sc2nc(CN3CCOCC3)nc(NCC(=O)NCc3ccco3)c2c1C 14242600 SMHYLTXDACWIMP-UHFFFAOYSA-N 415.519 2.462 0 40 HEAB O=C(CNS(=O)(=O)c1ccc2c(c1)CCCC2)N1CCO[C@H](c2ccccc2)C1 16847511 OSRBJWMXTBZBOR-NRFANRHFSA-N 414.527 2.444 0 40 HEAB COc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1 17068442 LSJMMLLXKKXINS-UHFFFAOYSA-N 407.467 2.050 0 40 HEAB O=C(C1CC1)N1CCc2nc([C@@H]3CCCCN3C(=O)Cc3ccccc3)[nH]c(=O)c2C1 19370231 SSVFNWZLOWAMBL-FQEVSTJZSA-N 420.513 2.361 0 40 HEAB C[C@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2cccc4cccnc24)C3)C[C@@H](C)O1 19497604 PGJUTWVFDYSYAC-IYBDPMFKSA-N 405.502 2.490 0 40 HEAB COc1cccc([C@H](NC(=O)Cc2c(C)[nH]c3ncnn3c2=O)c2ccccc2)c1 19577153 RPAOCWXQVYMLCA-HXUWFJFHSA-N 403.442 2.183 0 40 HEAB CC(=O)N[C@H]1C[C@@H](CCNC(=O)c2cnccn2)O[C@@H](c2cc(F)cc(F)c2)C1 19712388 BMJCXUWDWWBLCG-YQVWRLOYSA-N 404.417 2.300 0 40 HEAB O=C(c1coc(=O)c(Br)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20228034 LRDYWVUAYZRVDW-UHFFFAOYSA-N 421.247 2.089 0 40 HEAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@@H]1c1ccccc1 20636911 CFNCQLHKNUXGSO-WOJBJXKFSA-N 424.476 2.354 0 40 HEAB NS(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cccc(C(F)(F)F)c1 21974943 CBCYNPVSZTVOOX-UHFFFAOYSA-N 406.407 2.104 0 40 HEAB Cc1ccc(CN2C[C@@H](C(=O)O[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2=O)cc1 22556142 SRISIKOMUSDUSA-QAPCUYQASA-N 423.469 2.013 0 40 HEAB CCc1nc2sc([C@H](c3ccccc3F)N3CCN(C(C)=O)CC3)c(O)n2n1 22855107 OVCXRCVCKVAVKJ-INIZCTEOSA-N 403.483 2.451 0 40 HEAB O=C(COc1ccc(F)cc1Br)N1CCN(C[C@H]2CCCO2)CC1 23641918 YSXPNTLBJPYWNW-CQSZACIVSA-N 401.276 2.290 0 40 HEAB CC(=O)N1C[C@@H](C(=O)OCCCCN2C(=O)c3ccccc3C2=O)Oc2ccccc21 25074969 QDLORLDBFPSUQA-FQEVSTJZSA-N 422.437 2.420 0 40 HEAB CCS(=O)(=O)N1CCC(NC(=O)/C=C/c2cccc(Br)c2)CC1 25953219 CNFHPVXRLPSONX-VOTSOKGWSA-N 401.326 2.393 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)NC[C@H](C(C)C)N3CCOCC3)CC2)c(F)c1 26301998 PMTLUHCMVRZFHH-OAQYLSRUSA-N 420.529 2.217 0 40 HEAB CC(C)(C)OC(=O)N1CCN(CC(=O)NCCc2ccc(OC(F)F)cc2)CC1 26912084 GSYDGVUMWSJGFS-UHFFFAOYSA-N 413.465 2.499 0 40 HEAB CC(C)C[C@H](C(=O)NC[C@@H]1COc2ccccc2O1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 31038886 LEQUTOJMBFZCMC-ZJPYXAASSA-N 412.486 2.309 0 40 HEAB CC(C)C[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(F)c(Cl)c1 32095031 HKQLJVIAXIFNRN-DOMZBBRYSA-N 419.906 2.319 0 40 HEAB COc1cccc(N2CCN(C(=O)C[C@@H]3NC(=O)c4ccccc4N=C3O)CC2)c1 32124542 LWCHSGADYLPWCR-IBGZPJMESA-N 408.458 2.134 0 40 HEAB biogenic CC(C)N(C)C(=O)[C@@H]1CCCN(C(=O)Nc2cccc(Cn3cccnc3=O)c2)C1 69386342 SKCDCCYXNYHXIK-GOSISDBHSA-N 411.506 2.402 0 40 HEAB CC(=O)Nc1ccc(CN2CCC[C@@H](c3cc(C(=O)N4CCOCC4)n[nH]3)C2)cc1 72380695 KKHMYAXUYFNCGN-GOSISDBHSA-N 411.506 2.220 0 40 HEAB C[C@H](NC(=O)[C@@H](C)N1CCN([C@@H](C)C(=O)N2CCCCC2)CC1)c1ccc(F)cc1 79065424 GAFSQYNYZSVIKB-OTWHNJEPSA-N 418.557 2.410 0 40 HEAB Cc1nc(-c2ccccc2)sc1C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 79493112 CZXLPJNTIVKFHC-MRXNPFEDSA-N 405.545 2.063 0 40 HEAB COC[C@@]1(C(=O)O)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc2c(c1)OCO2 218172374 XBLQFFQKKIDTDT-BJLQDIEVSA-N 404.440 2.381 0 40 HEAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)N(C)C)cc2C)cc1 222812807 MRLYQIORBHZVMF-UHFFFAOYSA-N 406.504 2.291 0 40 HEAB NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1 223297064 KKZUUMPXIMIUON-UHFFFAOYSA-N 403.229 2.253 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NCc2ccccc2CN2CCCC2=O)c1 223709958 DFFDXRDGJCRFRI-UHFFFAOYSA-N 404.488 2.305 0 40 HEAB CNc1nc([C@@H]2CCN(C(=O)c3cccc(C)c3OC)C2)nc2c1CCN(C(C)=O)C2 257283545 OYUFHUIJQFEMMJ-MRXNPFEDSA-N 423.517 2.370 0 40 HEAB CC(=O)N[C@H]1CC[C@](CNC(=O)c2ccn(C(F)F)n2)(c2ccccc2)CC[C@@H]1O 257319673 VTOMCOJDWKWTGQ-MDKPJZGXSA-N 420.460 2.386 0 40 HEAB Cn1cc(-c2nccnc2CNS(=O)(=O)c2ccccc2Br)cn1 575619239 JNKFPRDCOBBZRJ-UHFFFAOYSA-N 408.281 2.118 0 40 HEAB Cc1ccc(OCC(=O)N2CCC3(CC2)CO[C@@H](CN2CC[C@@H](C)[C@H](O)C2)C3)cc1 585104906 WRJMJZWEJXRENH-CEMLEFRQSA-N 416.562 2.474 0 40 HEAB Cc1ccc(N2CC[C@H]3[C@H](CC(=O)N4CCC5(CCOC5)CC4)OC[C@H]3C2)nn1 585109239 DUSUVLYTIQIHPU-QRVBRYPASA-N 400.523 2.046 0 40 HEAB Cc1cc(C)n(-c2cc(N3C[C@@H]4CN(S(=O)(=O)c5ccccc5)C[C@H]4C3)ncn2)n1 2086896862 QRDKKMATGOTBDP-QZTJIDSGSA-N 424.530 2.036 0 40 HEAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccccn4)CC3)cc21 794061 YNIVKDGQDPNOFR-UHFFFAOYSA-N 424.432 2.216 0 40 HEAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 4001770 VZPXOKQZVUDPKV-OWSLCNJRSA-N 414.439 2.080 0 40 HEAB O=C(COc1ccc2c(=O)c(-c3ccccc3)coc2c1)N[C@H]1CCS(=O)(=O)C1 5346514 YOZMCJNHICAXIJ-HNNXBMFYSA-N 413.451 2.142 0 40 HEAB biogenic O=C(c1cccnc1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 8034019 QODJQPHYLKRIPZ-UHFFFAOYSA-N 415.393 2.127 0 40 HEAB O=C(C[C@H]1C=CCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 8055030 RLRSNCYRAJBORK-INIZCTEOSA-N 406.504 2.037 0 40 HEAB COc1ccccc1C(=O)NC(=O)CSc1nnc(NC[C@H]2CCCO2)s1 8324717 HEYIRZWHTVWAAC-LLVKDONJSA-N 408.505 2.186 0 40 HEAB CCn1c(=O)n(CCC(=O)Nc2cc(S(=O)(=O)CC)ccc2O)c2ccccc21 8750478 LKSSZBJLUGOCNR-UHFFFAOYSA-N 417.487 2.351 0 40 HEAB COc1cc([C@@H]2C/C(=C3/C(=O)N(c4ccc(F)cc4)C(=O)N=C3O)NN2)ccc1O 8970796 KXFKIJSIRUXZQU-FSLWVPIDSA-N 412.377 2.456 0 40 HEAB COc1ccc(CNC(=O)[C@H](C)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1 9094923 XKRPCTPDIMTFDV-LBPRGKRZSA-N 412.895 2.340 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cccc(NS(C)(=O)=O)c2)c1C 9127942 AEZOFCYMIWDATK-LBPRGKRZSA-N 422.459 2.218 0 40 HEAB COc1ccc(C(C)=O)cc1CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 9223612 HEWGSXRMIUMXTQ-UHFFFAOYSA-N 422.528 2.035 0 40 HEAB O=S(=O)(c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(F)cc1)N1CCCC1 10119329 BVBCWSQUOJJFDD-UHFFFAOYSA-N 410.492 2.362 0 40 HEAB CCCN(C(=O)CSc1nnc(-c2cccc(C)c2)n1C)[C@H]1CCS(=O)(=O)C1 10240910 VIKRWTZBTKNOJA-INIZCTEOSA-N 422.576 2.308 0 40 HEAB COC(=O)c1ccc([C@@H]2c3c(-c4cccs4)nnc(O)c3Nc3nnnn32)cc1 10297746 NRXXWQTWWCIOBN-OAHLLOKOSA-N 407.415 2.379 0 40 HEAB O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cc(=O)c2ccccc2o1 11482539 WONNTFKNBNSSJH-UHFFFAOYSA-N 410.401 2.438 0 40 HEAB O=C(CN1CCC(O)(Cn2cnc3ccccc32)CC1)Nc1ccc2c(c1)OCO2 12088161 HKXSLCZTJPJSMU-UHFFFAOYSA-N 408.458 2.231 0 40 HEAB Cc1c(Cl)cccc1-n1ccnc1SCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C 12520499 IZPQUYJCRYEAMK-UHFFFAOYSA-N 416.894 2.400 0 40 HEAB O=c1c2cnn(-c3ccc(F)cc3)c2ncn1C[C@H](O)COCc1cccs1 12742212 CJSLEJYDVRADIU-HNNXBMFYSA-N 400.435 2.361 0 40 HEAB O=C(Cn1cc(C(F)(F)F)ccc1=O)NCC(=O)Nc1ccc(F)c(F)c1F 12847822 AJHFHGLJYMUIND-UHFFFAOYSA-N 407.270 2.039 0 40 HEAB COc1ccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 12876543 OKQXOVBBVQJXJK-KRWDZBQOSA-N 417.531 2.170 0 40 HEAB CCOC(=O)c1cc(CC)sc1NC(=O)CN1C(=O)N[C@](C)(c2ccco2)C1=O 12985203 BFUGMFYSDIKSGC-LJQANCHMSA-N 419.459 2.486 0 40 HEAB CCN(CC)C(=O)CN1CCC2(CC1)NC(=O)c1cc(Br)ccc1N2 13566788 KGDDLKQIRCKAQH-UHFFFAOYSA-N 409.328 2.265 0 40 HEAB COc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(C)C 14237182 CRZAQXONZTZEMR-UHFFFAOYSA-N 406.504 2.350 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2cc(OC)ccc2OC)cc1 14313219 WPBMVLQRDSDRJG-AWEZNQCLSA-N 422.503 2.210 0 40 HEAB COc1cc([C@@H]2C(C(N)=O)=C(C)Nc3nc(-c4ccncc4)nn32)cc(OC)c1OC 17243884 AIGXMPWETUJJTK-QGZVFWFLSA-N 422.445 2.140 0 40 HEAB O=C(O[C@H](C(=O)NC1CC1)c1ccccc1)c1ccc(=O)n(Cc2ccccc2)n1 17666405 PPRLGAHOAGMMBE-NRFANRHFSA-N 403.438 2.468 0 40 HEAB CC1CCC2(CC1)NC(=O)N(NC(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1)C2=O 18038668 CITUGBHIEAKMNW-DMAKZNTKSA-N 408.499 2.165 0 40 HEAB Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@@H](C[C@H]3NC(=O)c3cc(C(C)(C)C)n[nH]3)C2)cc1 19211687 PHBCUPUKMAFECP-USXIJHARSA-N 416.547 2.455 0 40 HEAB N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H](C2=NS(=O)(=O)c3ccccc3N2)C1 19372747 QDRWXRSGPBOVRE-SJORKVTESA-N 412.515 2.008 0 40 HEAB CCN1CCN([C@@H](c2ccccc2OC)c2nnnn2Cc2ccc(OC)cc2)CC1 19528103 NNJDYKCIAFQNEJ-QFIPXVFZSA-N 422.533 2.466 0 40 HEAB CCCC(=O)N1Cc2cn(C)nc2[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1 19701277 TVOUGVGGJRUKOG-IBGZPJMESA-N 413.497 2.134 0 40 HEAB O=C(Cn1cccc(C(=O)NC2CCCC2)c1=O)NCc1ccccc1N1CCCC1 19746355 OEBCUALCMUYWFW-UHFFFAOYSA-N 422.529 2.437 0 40 HEAB CC(=O)N1CCCN(CC[C@H]2CN(C(=O)C3CCCC3)CC[C@H]2CC(=O)O)CC1 20463201 PCPJBENTSGELHP-PMACEKPBSA-N 407.555 2.060 0 40 HEAB biogenic,in-vitro COCCN1CC2(c3ccccc3)CN(CCOC)CC(c3ccccc3)(C1)C2=O 20470294 PRSDQECHDQYLMW-UHFFFAOYSA-N 408.542 2.356 0 40 HEAB Cc1ccc(C(=O)[C@H](C)OC(=O)CNC2=NS(=O)(=O)c3ccccc32)cc1C 20883754 YGYOCZSFPGVLLF-AWEZNQCLSA-N 400.456 2.157 0 40 HEAB C[C@H](NC(=O)[C@H](C)N1CCN(CC(=O)N2CCCCC2)CC1)c1ccc(F)cc1 22930368 XTVRHICJEBUYKV-ROUUACIJSA-N 404.530 2.022 0 40 HEAB O=C(C[C@H](NCCCN1CCOCC1)C(=O)O)Nc1ccc(Cl)c(Cl)c1 24171880 NPPPEPZEZFYRAW-HNNXBMFYSA-N 404.294 2.087 0 40 HEAB CN(C)S(=O)(=O)c1cccc(S(=O)(=O)Oc2ccc(Br)cc2)c1 24229852 ANUROEHJPJBMCL-UHFFFAOYSA-N 420.306 2.467 0 40 HEAB O=C(NC1CCN(C(=O)c2ccoc2)CC1)[C@@H]1CCCN1C(=O)c1cccs1 31033877 YIUJNRLJGRUFOJ-INIZCTEOSA-N 401.488 2.367 0 40 HEAB CCS(=O)(=O)N[C@@H](CCSC)C(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1 31078826 KOJQMTKCJQTXHR-HNNXBMFYSA-N 415.581 2.214 0 40 HEAB O=C(CCN1C(=O)NC2(CCCCC2)C1=O)NCCCN1CCc2ccccc2C1 32400507 OQIGMBPIVDWGPJ-UHFFFAOYSA-N 412.534 2.196 0 40 HEAB Cc1cc(S(N)(=O)=O)cc(NC(=O)[C@H](NC(=O)Cc2ccccc2)C(C)C)c1C 32748075 UZRCMVOPFVGZGK-HXUWFJFHSA-N 417.531 2.273 0 40 HEAB O=C(CCC(=O)c1ccc2c(c1)OCCO2)NCc1ccc(Cn2cncn2)cc1 32868919 YQQKRBMDLFLLGC-UHFFFAOYSA-N 406.442 2.377 0 40 HEAB O=C(c1ccccc1)c1ccccc1C(=O)N1CCN(CC(=O)N2CCCC2)CC1 35310658 GTTRNKJERKCXSD-UHFFFAOYSA-N 405.498 2.298 0 40 HEAB CC(=O)N1CCN(CC(=O)Nc2ccc(Br)cc2Br)CC1 36398743 URMDESXXRMXAJD-UHFFFAOYSA-N 419.117 2.314 0 40 HEAB CCCCN1C(=O)NC(=O)/C(=C(/C)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O 37866277 ZNJBULBCLWVDRA-DTQAZKPQSA-N 411.462 2.049 0 40 HEAB CNC(=O)[C@H]1CN(C(=O)COC(=O)[C@H](C)Sc2ccccc2)c2ccccc2O1 40023424 LLIXDFGGSAVPPI-KBXCAEBGSA-N 414.483 2.251 0 40 HEAB CC1CCN([C@H](CNS(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c2cccs2)CC1 40039899 KDAZBDVCQPRDMJ-BRWVUGGUSA-N 401.598 2.465 0 40 HEAB CC1CCN(S(=O)(=O)c2cccn(CC(=O)Nc3ccccc3F)c2=O)CC1 49409127 KWHJLTVPRWQTRT-UHFFFAOYSA-N 407.467 2.047 0 40 HEAB Nc1nc(-c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cs1 78547035 CSTZPGHAMJQUGN-UHFFFAOYSA-N 404.311 2.176 0 40 HEAB CCN1[C@H]2CCN(C(=O)Cc3ccccn3)CC[C@@H]2Oc2ccccc2S1(=O)=O 96145746 RJGRSPYVSFZQHB-ROUUACIJSA-N 415.515 2.087 0 40 HEAB COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCc3cccc(OC)c3)[C@@H]4C2=O)cc1 208190687 ZTZTWLCKGWFFER-OOICKAIWSA-N 420.465 2.307 0 40 HEAB biogenic COCCNS(=O)(=O)Cc1cccc(NC(=O)Cc2c[nH]c3ccccc23)c1 223239452 UDMXNKPQLHJAMJ-UHFFFAOYSA-N 401.488 2.415 0 40 HEAB COc1ccc(-c2ccc(S(=O)(=O)N3CC[C@@H](N4C(=O)COC4=O)C3)cc2)cc1 225704077 FTMUQUQROBDZKN-MRXNPFEDSA-N 416.455 2.104 0 40 HEAB O=c1c2cccnc2nc(O)n1C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 575617818 RKLASAJOCZAPBZ-GXDHUFHOSA-N 412.471 2.135 0 40 HEAB Cc1nc(C)c(C(=O)N2CCC3(CC2)CO[C@H](CN2CC[C@@H](C)[C@H](O)C2)C3)s1 585103684 IDPGHYBOEUDZNS-FHLIZLRMSA-N 407.580 2.474 0 40 HEAB CCOC(=O)N1CCC(N2CC[C@H](O)[C@@](O)(COc3c(C)ccc(C)c3C)C2)CC1 585285894 DPIOAVVSJGAZEG-REWPJTCUSA-N 420.550 2.409 0 40 HEAB O=C(COc1ccc2ccc(=O)oc2c1)N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O 2134917 OJKUBXKLEAFYTL-GOSISDBHSA-N 422.393 2.171 0 40 HEAB biogenic CCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OCC)[C@@]12C(=O)N(C)c1ccccc12 2230577 GMWBYMZPOVNPBU-JOCHJYFZSA-N 414.458 2.282 0 40 HEAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC(C)(C)C)c3ccccc3C)n2)o1 4161138 CEKDNPHVVXRJKL-UHFFFAOYSA-N 410.478 2.498 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)COC)CC2)cc1Cl 4488424 UYLQXZBAPJXOAQ-ZDUSSCGKSA-N 418.943 2.291 0 40 HEAB COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)c1c(C)[nH]c2ccccc12 5039099 KWRQAQXRXXPXAA-UHFFFAOYSA-N 402.428 2.172 0 40 HEAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c1OC 6144527 MSNPKKCRNVISCT-ZZXKWVIFSA-N 403.416 2.479 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1cccc(C)c1 6448996 FKNVYTWQFYODRW-UHFFFAOYSA-N 420.487 2.042 0 40 HEAB CCCn1c(CCC(=O)NCc2ccc(F)cc2)nc2cc(S(N)(=O)=O)ccc21 7132878 DSXXYNVXWIWJBB-UHFFFAOYSA-N 418.494 2.482 0 40 HEAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)NC[C@@H]1CCCO1 7361696 GUVDJMAIEYBVSC-KRWDZBQOSA-N 404.488 2.470 0 40 HEAB CN(CC(=O)N[C@H]1CCN(Cc2ccccc2)C1)S(=O)(=O)c1ccc(Cl)cc1 7987303 JQAPMVSNCFBCJG-SFHVURJKSA-N 421.950 2.351 0 40 HEAB CN(C[C@H](O)c1ccc(O)cc1)C(=O)CN1C(=O)S/C(=C\c2ccco2)C1=O 9216004 CFQWXFOTHYTNGY-HVVQPJKBSA-N 402.428 2.214 0 40 HEAB O=C(CNC(=O)C(=O)NCc1ccccc1)N[C@@H](c1ccccc1)c1cccs1 9495949 PBAIJNGWAHPBAV-FQEVSTJZSA-N 407.495 2.386 0 40 HEAB CN(C1CC1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1 10100069 ZNPPPXNWUQRCIW-UHFFFAOYSA-N 408.501 2.125 0 40 HEAB C[C@H](OC(=O)CCn1cnc2c(cnn2C)c1=O)C(=O)C12CC3CC(CC(C3)C1)C2 10654898 AWRKITAHAHMLGE-QRYOHXEKSA-N 412.490 2.237 0 40 HEAB CNS(=O)(=O)Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCCC3)cc1 10758856 RUUGEFAZFJIFNE-UHFFFAOYSA-N 408.545 2.093 0 40 HEAB CCCOc1cc(N2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)nc(C)n1 11613244 HEFOGELGETUUJO-UHFFFAOYSA-N 420.535 2.402 0 40 HEAB COc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccncc4)C[C@]34C=C[C@H]2O4)cc(OC)c1 12664498 IUMOYQIAQYDHSP-VLVHOKLOSA-N 421.453 2.020 0 40 HEAB biogenic O=C(Nc1nnc(C2CC2)s1)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 12758348 NNPTVUVHEBXQGZ-CYBMUJFWSA-N 408.505 2.125 0 40 HEAB Cc1ccc(O[C@H](C)C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 12923380 OFPZCRVQJPZCTH-GOSISDBHSA-N 402.516 2.437 0 40 HEAB Cc1ccc(NC(=O)CNC(=O)N[C@H]2CCCC[C@H]2C)cc1S(=O)(=O)N(C)C 12930209 VEISQAJGXHITSN-CJNGLKHVSA-N 410.540 2.062 0 40 HEAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 12933769 IOQJRQISHQONJM-RDJZCZTQSA-N 414.483 2.453 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCc1ccsc1 14085380 UNFNHERQRLUMOG-UHFFFAOYSA-N 410.517 2.349 0 40 HEAB C[C@@H](Oc1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 14694274 MPAJQHYHXYAIQH-CQSZACIVSA-N 410.442 2.265 0 40 HEAB O=C(CN(C(=O)c1csnn1)c1ccc2c(c1)OCCO2)NCc1ccccc1 15936032 NVFHYUHHCCJUDF-UHFFFAOYSA-N 410.455 2.273 0 40 HEAB CC(=O)Nc1ccc2nc(NC(=O)CN3CCN(c4nccs4)CC3)sc2c1 19022754 YVQVWAUGDPSTNJ-UHFFFAOYSA-N 416.532 2.472 0 40 HEAB CCC(CC)N1CCc2nc3cc(C4CCN(C(=O)COC)CC4)nn3c(O)c2C1 19500292 HKTAAWNOEJAKFI-UHFFFAOYSA-N 415.538 2.334 0 40 HEAB Cc1cnn(CC(=O)N2CCC[C@@H](N(C)S(=O)(=O)Cc3ccccc3)CC2)c1 19749923 RTYMAPAXQVPHGU-LJQANCHMSA-N 404.536 2.034 0 40 HEAB COC(=O)C1CCN([C@@H](c2ccc(OC)cc2)c2sc3ncnn3c2O)CC1 22609414 QZGCAIWQXSPGAV-HNNXBMFYSA-N 402.476 2.479 0 40 HEAB Cc1cccc(C)c1OCC(=O)N1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21 24282574 ONQRUCYIPYAGRE-FQEVSTJZSA-N 410.470 2.335 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)NC[C@H](C(C)C)N3CCOCC3)CC2)cc1 26302108 PIFPKYHTSLQZPI-OAQYLSRUSA-N 402.539 2.078 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1C[C@@H](C)C[C@@H](C)C1 28199272 GXHCTNXALGCWEU-KHYOSLBOSA-N 410.536 2.265 0 40 HEAB CCc1nc(N2CCN(C(=O)COc3ccccc3F)CC2)c2c(n1)c(C)nn2C 28559409 UEPVPHQAYXALHI-UHFFFAOYSA-N 412.469 2.101 0 40 HEAB COc1cc2ncn(CCC(=O)Nc3cccc(NC(C)=O)c3)c(=O)c2cc1OC 32094750 XZSMZKWBAAGFDU-UHFFFAOYSA-N 410.430 2.401 0 40 HEAB C[C@H]1CCCCN1Cc1ccccc1CNC(=O)Cn1nnc2ccccc2c1=O 32930745 NQDGBMTXHMKOQQ-KRWDZBQOSA-N 405.502 2.482 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1 36707996 RHKIZLXYZWXNGQ-UHFFFAOYSA-N 404.467 2.217 0 40 HEAB CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 40005263 NENDCNCKOOORTA-VLIAUNLRSA-N 400.500 2.241 0 40 HEAB O=c1[nH]c2ccc(S(=O)(=O)NCc3cc4cc(F)ccc4s3)cc2[nH]c1=O 40135494 LPJKGKZCMBLUBR-UHFFFAOYSA-N 405.432 2.049 0 40 HEAB CCN(CC)C(=O)Cc1nn(CC(=O)NCc2ccccc2)c(=O)c2ccccc12 41107494 XUHGHTLOTGSCQJ-UHFFFAOYSA-N 406.486 2.124 0 40 HEAB Cc1ccc(Cn2nc(C)c(C(=O)Nc3cccc(C(=O)NCC(N)=O)c3)c2C)cc1 42074063 MZSPKAOUTABQDD-UHFFFAOYSA-N 419.485 2.324 0 40 HEAB O=C(Nc1ccccc1C(=O)N1CCCC1)c1cccc(CN2C(=O)CNC2=O)c1 42124728 LLADMXDRRXCKMD-UHFFFAOYSA-N 406.442 2.227 0 40 HEAB CC(=O)Nc1ccc(NC(=O)CNC(=O)N2CCN(Cc3ccccc3)CC2)cc1 44894014 WAOJHMCSAIYJPR-UHFFFAOYSA-N 409.490 2.111 0 40 HEAB NS(=O)(=O)c1cnc(N2CCO[C@@H](c3ccc(Br)cc3)C2)s1 72073070 SAPJAMHKEPUURL-LLVKDONJSA-N 404.311 2.131 0 40 HEAB CC[C@@H]1CN(C(=O)Cc2c(C)nc3nc(SC)nn3c2C)[C@H](CC)CN1C(C)=O 72309235 LFLQDFMPCINZGB-HZPDHXFCSA-N 418.567 2.253 0 40 HEAB C[C@H](C(=O)Nc1nccs1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2 72326638 BMSWXGGWCYJKMI-BLVKFPJESA-N 400.460 2.001 0 40 HEAB Cc1cc(-c2cnc(N)nc2)cc([C@@H]2CCN(C(=O)c3c(C)cc(C)n(C)c3=O)C2)n1 72374690 QRUPITPVLUSHLL-MRXNPFEDSA-N 418.501 2.374 0 40 HEAB CN(C)[C@@H](CNS(=O)(=O)c1ccccc1Cn1cncn1)c1cccc(F)c1 95465334 AVBZELPSPPTXMI-SFHVURJKSA-N 403.483 2.047 0 40 HEAB CN(C)CCNC(=O)C[C@H]1CC2(CCN(C(=O)c3cnccn3)CC2)c2ccccc21 96052894 XMZUNEGOUXJPCK-SFHVURJKSA-N 421.545 2.206 0 40 HEAB O=S(=O)(C[C@]12[C@H]3[C@H]4[C@H]5[C@@H]([C@@H]51)[C@](Br)([C@H]32)C41OCCO1)c1ccccc1 101051810 LPJIMKSTCPWMPF-YIHXMNRVSA-N 409.301 2.089 0 40 HEAB CC1(C)CC(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4)C[C@@]34C=C[C@H]2O4)CC(C)(C)N1 108234285 RYLNOWROVHKMPB-PLOUGOBLSA-N 409.530 2.398 0 40 HEAB CCc1cccc(CC)c1NC(=O)COC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 145581399 GOHCABFAYPXZQF-CPLUKWAASA-N 410.470 2.100 0 40 HEAB CSc1nnc(NC(=O)CN(c2cccc(OC(C)C)c2)S(C)(=O)=O)s1 222868628 NCWRNJJBZQKXTI-UHFFFAOYSA-N 416.550 2.452 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCCOc1ccccc1C)O2 224484203 SLXXHPXOIIXODX-IBGZPJMESA-N 404.488 2.026 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCC1CCCCC1 225204738 INFBWOQIFJCRPT-UHFFFAOYSA-N 424.563 2.345 0 40 HEAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 225643791 QYUJKGXLBNCIRJ-CQSZACIVSA-N 409.483 2.325 0 40 HEAB O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCCN(C[C@H]2CCCO2)CC1 245224636 AEFYTPNNGRDFQY-OAHLLOKOSA-N 408.442 2.461 0 40 HEAB CC(=O)N[C@H]1CC[C@](CNC(=O)CCCn2cccn2)(c2ccccc2)CC[C@@H]1O 257219682 DHQXDIRNHJXGOL-FUDKSRODSA-N 412.534 2.157 0 40 HEAB O=c1c2c(nc3n1CC1(CCN(Cc4ccoc4)CC1)C3)CCN(c1ncccn1)C2 306134514 NPRKWJMXAGFICL-UHFFFAOYSA-N 418.501 2.028 0 40 HEAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1 409205573 QRBCVHUBDPZQCR-UHFFFAOYSA-N 406.504 2.467 0 40 HEAB CC(C)c1nc([C@@H](C)NS(=O)(=O)[C@@H]2CCCN(C(=O)c3ccccc3)C2)n[nH]1 542793020 PKPODFNAMMFCHG-GDBMZVCRSA-N 405.524 2.213 0 40 HEAB CCOc1ccccc1/C=c1\sc2nc(=O)c(Cc3ccc(OC)cc3)nn2c1=O 2249455 AWQUITNIMOQKMP-UYRXBGFRSA-N 421.478 2.057 0 40 HEAB CC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)CC1 3265466 AIKZUARAVXUBKF-UHFFFAOYSA-N 401.488 2.100 0 40 HEAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1cccs1 3437593 QQUDKBFUTVOUPI-UHFFFAOYSA-N 410.492 2.383 0 40 HEAB CC(C)OC(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)OC(C)C)C(=O)C[C@]1(C)O 4671028 QWYGVISYQCTGHW-VWNVYAMZSA-N 420.458 2.358 0 40 HEAB O=C(NN1C(=O)c2ccccc2C1=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 4695700 BDHDUEYMYMXXGG-UHFFFAOYSA-N 411.373 2.428 0 40 HEAB O=C(CSc1nnc(NC(=O)C2CCC2)s1)NCc1ccc2c(c1)OCO2 4904964 ZYECIPNYZMZJBU-UHFFFAOYSA-N 406.489 2.414 0 40 HEAB CCc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2C)C1 8038283 OYHIFZUVBWHEGX-QGZVFWFLSA-N 423.469 2.233 0 40 HEAB CN(Cc1nc2ccccc2s1)C(=O)CSc1nnnn1C[C@@H]1CCCO1 8724403 XYEXYIRWWFTTHQ-LBPRGKRZSA-N 404.521 2.213 0 40 HEAB COc1ccc([C@H](CNC(=O)Cn2cnc3sccc3c2=O)N2CCCC2)cc1 9054268 RUQBBDGPKNQSDX-SFHVURJKSA-N 412.515 2.420 0 40 HEAB CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@@H]2c2cccc(O)c2)cc1 10232145 UUCNMUVHYHDXAB-GOSISDBHSA-N 421.413 2.102 0 40 HEAB COc1cc(OC)c(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1Cl 11604373 AIYFZLJNSJLASB-UHFFFAOYSA-N 423.878 2.425 0 40 HEAB Cc1cc(N2CCN(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)nc(C(C)C)n1 11718479 KCHDBPUTVWBACH-UHFFFAOYSA-N 417.535 2.242 0 40 HEAB Cc1cc(C)c(C)c(S(=O)(=O)NCCC(=O)O[C@H](C(N)=O)c2ccccc2)c1C 11984524 NDGCVIBXMNMCJR-IBGZPJMESA-N 418.515 2.358 0 40 HEAB COC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2Cl)cc1 12006037 YJSSFEFBIHOSIW-UHFFFAOYSA-N 422.846 2.445 0 40 HEAB O=C(C[C@@H]1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)NCc1ccncc1 12233265 BUVRFKDWSQEQJN-MRXNPFEDSA-N 418.482 2.331 0 40 HEAB O=C(CNc1ccccc1C(=O)NC[C@@H]1CCCO1)Nc1ccc2c(c1)OCCO2 12607698 VAWQUQFPQRRZKI-INIZCTEOSA-N 411.458 2.417 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2nnc(CC(C)C)s2)cc1 12760468 SMTAEWPVZQVVFG-UHFFFAOYSA-N 410.521 2.198 0 40 HEAB O=C(CCNS(=O)(=O)c1ccc(F)cc1)NCc1ccc(NC(=O)C2CC2)cc1 12760603 GYLHIIPZQYZUEJ-UHFFFAOYSA-N 419.478 2.159 0 40 HEAB CNC(=O)CN(C(=O)/C=C/c1ccc(OC(F)F)cc1)c1ccccc1C(=O)NC 12763625 UORCIAVZDGKTIX-FMIVXFBMSA-N 417.412 2.440 0 40 HEAB CCN1CCN(c2ccc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)CC1 13121184 YPRXMHOHPZQPNN-BGYRXZFFSA-N 410.518 2.108 0 40 HEAB C[C@@H](C(=O)Nc1cccc(Cl)c1N1CCOCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 14126227 JUUMCUDGTPGNLO-SOUVJXGZSA-N 417.893 2.455 0 40 HEAB Cc1nn2c(=O)/c(=C/c3cn(-c4ccccc4)nc3-c3ccccc3)sc2nc1=O 16733842 GQBHSKJLBZIKAC-PDGQHHTCSA-N 413.462 2.220 0 40 HEAB Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)c4cc(C5CC5)on4)[C@H]3C2)cc1 19211820 YTYVLMVMWAGVRJ-PVAVHDDUSA-N 401.488 2.299 0 40 HEAB Cc1ccc2c(c1)CN(S(C)(=O)=O)CC1(CCN(CCN3CCCC3)CC1)O2 19219551 HGTHRGPMWMOCRI-UHFFFAOYSA-N 407.580 2.079 0 40 HEAB Cc1nc(C(N)=O)c2c(n1)n(-c1ccccc1F)c(=O)n2CC(=O)c1ccc(F)cc1 19240613 AVRBFRNVQTWSSU-UHFFFAOYSA-N 423.379 2.151 0 40 HEAB COc1ccc(N2C[C@H](C(=O)N3CCC[C@@H]3c3nnc(SC)n3C)CC2=O)cc1 19289272 FOBSUDQAYJMVJH-CZUORRHYSA-N 415.519 2.262 0 40 HEAB COc1ccccc1CNC(=O)c1cc(C2CCN(C(=O)c3ccn(C)n3)CC2)no1 19290891 QCRWBMMADFJITO-UHFFFAOYSA-N 423.473 2.367 0 40 HEAB COc1ccccc1NC(=O)c1cnc([C@H]2CCN(C(=O)c3cnn(C)c3)C2)nc1C 19766367 SBYUIFDCNFEUDR-HNNXBMFYSA-N 420.473 2.409 0 40 HEAB COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)Cc1ccc(F)cc1 20047059 WHPKLORKWKNOFE-UHFFFAOYSA-N 416.496 2.463 0 40 HEAB COc1ccccc1OC[C@@H](O)CN(Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 20739447 PPWJBJCWXJBNSE-MOPGFXCFSA-N 423.506 2.263 0 40 HEAB CCn1c(C)cc(O)c([C@@H](c2ccc(OC)c(OC)c2)N2CCN(C)CC2)c1=O 22697308 DJPBZUFRQWSVPK-OAQYLSRUSA-N 401.507 2.236 0 40 HEAB CC1CCN(C(=O)[C@H](C)OC(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CC1 23078651 QEMCYUWAXSAWGN-HNNXBMFYSA-N 414.499 2.074 0 40 HEAB O=C(Cc1ccc(F)cc1)N1CCN(c2ccc3nnc(-c4ccco4)n3n2)CC1 23135447 PZMDTIYQRUCFIW-UHFFFAOYSA-N 406.421 2.415 0 40 HEAB O=C(c1ccc(-n2cnnn2)cc1)N1CCN(Cc2c(F)cccc2Cl)CC1 23866154 DSBJAGXBDIOPGZ-UHFFFAOYSA-N 400.845 2.413 0 40 HEAB CC(C)CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccccc21 32950420 XFOLUKBAHGHFCT-UHFFFAOYSA-N 415.519 2.037 0 40 HEAB O=C1CSc2sc3c(=O)n(C[C@@H](c4ccco4)N4CCOCC4)cnc3c2N1 35671627 MKILHEXDGJIWOK-NSHDSACASA-N 418.500 2.169 0 40 HEAB CCn1ncc(Br)c1CN(C)S(=O)(=O)c1cnn(C(F)F)c1C 36614532 KSXAILZMSHLODB-UHFFFAOYSA-N 412.260 2.386 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)c2ccnc(N(C)C)c2)c1 40129561 JIEBPCVZILRIHB-UHFFFAOYSA-N 419.551 2.496 0 40 HEAB COc1ccc(NC(=O)COC2CCCCC2)cc1S(=O)(=O)N1CCOCC1 40140422 HZXHXILKYOGWDS-UHFFFAOYSA-N 412.508 2.004 0 40 HEAB CCOc1ccccc1CNC(=O)[C@@H]1CCN(S(C)(=O)=O)c2ccccc2O1 44932002 VDDXILPMYYPMNW-IBGZPJMESA-N 404.488 2.319 0 40 HEAB O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC(c2nc(-c3ncccn3)no2)C1 49482771 ULXOJXUSAVTWFF-UHFFFAOYSA-N 411.365 2.334 0 40 HEAB COC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1 64595235 JXZPKFNTPSOZGY-UHFFFAOYSA-N 408.501 2.454 0 40 HEAB O=C(c1n[nH]nc1Nc1ccccc1F)N1CCN(Cc2ccc3c(c2)OCO3)CC1 67284416 RFBMITYZZVICDC-UHFFFAOYSA-N 424.436 2.374 0 40 HEAB Cc1ncsc1CN1C(=O)CO[C@H](c2ccc(NC(=O)NC(C)C)cc2)[C@H]1CO 72321200 IFCOKWUHYQXNJH-VQIMIIECSA-N 418.519 2.442 0 40 HEAB biogenic,in-vitro CN(C)c1ncc(CN2CCN(c3ccccc3[C@@H](O)c3nccs3)CC2)cn1 72340512 DHNOUSPAUYHGAW-LJQANCHMSA-N 410.547 2.403 0 40 HEAB C[C@H](NC(=O)c1ccccn1)C(=O)N1Cc2ccccc2O[C@@]2(CCCN(C)CC2)C1 72395010 MKGIPLOZOWOIHP-MHECFPHRSA-N 422.529 2.476 0 40 HEAB Cc1ccc(S(=O)(=O)N(C[C@@H](O)CNCCCC(=O)O)c2ccc(F)cc2)cc1 95117145 JNULDPQSMODYEJ-SFHVURJKSA-N 424.494 2.145 0 40 HEAB O=C(c1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)[nH]c3n2)CC1 102621589 YNDKIBUOEAYYHY-UHFFFAOYSA-N 414.469 2.043 0 40 HEAB Cc1cc(NC(=O)CN(Cc2cccc(F)c2)C2CC2)n([C@@H]2CCS(=O)(=O)C2)n1 108083975 CZRUUUPZTDVQTL-GOSISDBHSA-N 420.510 2.293 0 40 HEAB COc1ccc(Cl)cc1C(=O)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1 238861013 KQUXIEGIWVWJOU-UHFFFAOYSA-N 402.882 2.480 0 40 HEAB Cc1noc(-c2cccn3c(CNC(=O)c4ccc(C(F)(F)F)nc4)nnc23)n1 240122539 WCCOPCVGGZCATL-UHFFFAOYSA-N 403.324 2.432 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H](O)c1ccc(-c2ccsc2)o1 390830155 JDWCZBXPQYHTLY-AWEZNQCLSA-N 414.439 2.203 0 40 HEAB CC(=O)Nc1ccc(NC(=O)C(=O)NCC(=O)Nc2ccc(Cl)cc2C)cc1 408555985 YMFYNNDWIPYYJP-UHFFFAOYSA-N 402.838 2.300 0 40 HEAB CC(C)CCNC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 409322361 JLZRUNLQPUDIJO-UHFFFAOYSA-N 424.304 2.220 0 40 HEAB COc1cc(OC)cc(C(=O)N2CCC3(CC2)CO[C@@H](CN2CCC[C@H](O)C2)C3)c1 585103080 CIIRWZWYQWNSES-GHTZIAJQSA-N 418.534 2.172 0 40 HEAB CC[C@@H](C)CN1C[C@H]2C(=O)NC3(CCN(S(=O)(=O)Cc4ccccc4)CC3)[C@H]2C1 585106153 SLIYAIAVMXDTPE-RLLQIKCJSA-N 419.591 2.075 0 40 HEAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1cc(CO)cc(CO)c1 1149487109 SBURAPOFQVCCLS-UHFFFAOYSA-N 424.544 2.089 0 40 HEAB COCc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)c3ccccc3)C2)n(-c2cccnc2)n1 2332241481 YCZLTDIFHUPQKW-QXAKKESOSA-N 407.474 2.236 0 40 HEAB CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)(C)C)[C@@]12C(=O)Nc1ccccc12 1445139 OXTVBRNDWXOIIZ-NRFANRHFSA-N 400.431 2.256 0 40 HEAB CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1 3390932 HTEFFAFLYBSKGY-UHFFFAOYSA-N 402.472 2.291 0 40 HEAB CC(C)(C)NC(=O)NC(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2Cl)C1=O 3595008 PBQVFGSTJFGXRL-KRWDZBQOSA-N 415.277 2.385 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)C1CC1 4088841 BCXWAEHROPFJDY-GOEBONIOSA-N 413.499 2.005 0 40 HEAB Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C)C(=O)NC(C)(C)C 4191599 VYLJYJHLSAPJNJ-LLVKDONJSA-N 403.508 2.083 0 40 HEAB COc1ccccc1CCNC(=O)N[C@@H]1CC(=O)N(c2ccc(OC)c(OC)c2)C1 4479818 OBKMNWGRJYXBQD-MRXNPFEDSA-N 413.474 2.360 0 40 HEAB CCCCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCCC[C@@H]3C)ccc2c1=O 4791753 FHTGUCTVOSDWFN-INIZCTEOSA-N 400.523 2.484 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc(C(C)=O)c1 5241865 ZKXGOHFRPVCOOK-UHFFFAOYSA-N 418.471 2.171 0 40 HEAB O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1 6941564 XRFQRKKVZDHBTL-UHFFFAOYSA-N 416.908 2.162 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(C)on2)cc1 7939681 YVNAOSRYIAYPOR-UHFFFAOYSA-N 417.418 2.450 0 40 HEAB COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(C)(=O)=O)nc(C)n1 8622935 SZFDZOCFYIQOGB-JZXOWHBKSA-N 416.547 2.188 0 40 HEAB biogenic,in-vitro COc1ccc([C@H](CNC(=O)c2cc(N3CCOCC3)ccn2)N2CCCC2)cc1 8704897 SAFGPPUJONQZSD-QFIPXVFZSA-N 410.518 2.494 0 40 HEAB COc1ccccc1-c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1N 8720307 SPVXLVKAGHVBAM-UHFFFAOYSA-N 424.530 2.108 0 40 HEAB CCOc1c(I)cc(/C=C2\NC(=S)N(C)C2=O)cc1OC 9295847 NQZPUTITYXWVCR-POHAHGRESA-N 418.256 2.386 0 40 HEAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(-n2cnnn2)cc1 9449673 UHMGXIPWBBOKHU-UHFFFAOYSA-N 407.459 2.361 0 40 HEAB Cc1cc(-c2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)n2N)[nH]n1 9542053 HOODOHBKEAQEJV-UHFFFAOYSA-N 422.312 2.492 0 40 HEAB CCCCn1c2c(c(=O)n(C)c1=O)[C@@H](CC(=O)Nc1cccc(Cl)c1)C(=O)N2 9596190 JTJLVSPVJZKNTL-CYBMUJFWSA-N 404.854 2.065 0 40 HEAB COc1ccc(O[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 11606067 RDNAMDFJGRJFIE-KRWDZBQOSA-N 418.515 2.304 0 40 HEAB COc1ccccc1-n1c(=O)n(CC(=O)NCCC(C)C)c(=O)c2c(C)cc(C)nc21 12446422 NQZMHKUCZPFGOD-UHFFFAOYSA-N 424.501 2.335 0 40 HEAB CC(=O)c1ccc(OC[C@H](O)CSc2ccc(S(=O)(=O)N(C)C)cn2)cc1 12550751 MQNLGORFQZIQET-HNNXBMFYSA-N 410.517 2.067 0 40 HEAB O=C(NCCOc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12908303 GNZDZKNFWPKGOZ-UHFFFAOYSA-N 423.922 2.435 0 40 HEAB O=C(O[C@@H]1CCOC1=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12918432 NKXCLUMPGSTRKB-CYBMUJFWSA-N 422.286 2.253 0 40 HEAB Cc1nc2nc(N)nn2c(C)c1CCC(=O)NCc1ccccc1OC(F)(F)F 12919161 YKVCGFOHEHSFPQ-UHFFFAOYSA-N 408.384 2.471 0 40 HEAB CCCCn1c(CN(CC)CC(=O)NC(C)(C)C)nc2cc(S(N)(=O)=O)ccc21 15442301 KPCWQRUEIGVFTD-UHFFFAOYSA-N 423.583 2.220 0 40 HEAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)NC(=O)CO3)C1=O 16619009 QVULMZQTELYBGK-NRFANRHFSA-N 411.389 2.197 0 40 HEAB O=c1c2cnn([C@@H]3CCS(=O)(=O)C3)c2ncn1Cc1ccc(C(F)(F)F)cc1 16849774 KJAYURATAFBPDP-CYBMUJFWSA-N 412.393 2.020 0 40 HEAB COc1ccc(Cn2c(=O)[nH]c(O)c([C@H]3NCCc4c3[nH]c3ccccc43)c2=O)cc1 16956696 UDSNPDRITUGCKL-HXUWFJFHSA-N 418.453 2.016 0 40 HEAB biogenic COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCN1C(=O)COc2ccccc21 17343013 SGDOCCQNVDAUKF-UHFFFAOYSA-N 414.414 2.245 0 40 HEAB C[C@H](OC(=O)c1cc(Cl)c2c(c1)OCCO2)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 18520062 JFCHFEVQLLZSFJ-VIFPVBQESA-N 417.805 2.465 0 40 HEAB O=C(Cn1nc2n(c1=O)-c1cc(Cl)ccc1C1=NCCN12)Nc1ccc(F)cc1 19335481 LTWMDHCFUAGZJE-UHFFFAOYSA-N 412.812 2.045 0 40 HEAB C[C@H]1C[C@H](C)CN(C(=O)CN2C(=O)N3CCN=C3c3cnn(-c4ccccc4)c32)C1 19462472 UBFFVZJWPASFLU-HOTGVXAUSA-N 406.490 2.379 0 40 HEAB Cn1c(=O)c2ccc([C@@H]3CCCN(C(=O)CCc4ccc(F)cc4)C3)nc2n(C)c1=O 19742999 CWUQOHHBMAFION-MRXNPFEDSA-N 424.476 2.110 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCSCc1ccco1 20061554 HKNDRJBGCDAUHR-UHFFFAOYSA-N 424.544 2.272 0 40 HEAB CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccccc1 20283368 AGWLPAJCRKBNEH-IBGZPJMESA-N 415.490 2.133 0 40 HEAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCc1c(C)noc1C 22201196 TZPRWWAQVGWOFU-UHFFFAOYSA-N 406.435 2.228 0 40 HEAB Cc1ccc([C@H](CNC(=O)C(=O)Nc2ccc(F)cc2F)N2CCN(C)CC2)cc1 22582723 BMGPCODSKBJDDQ-FQEVSTJZSA-N 416.472 2.317 0 40 HEAB O=C(CSc1nnc(N2CCN(c3ccccc3)CC2)s1)NC[C@H]1CCCO1 23140058 VJFLSXWDHGSGDU-MRXNPFEDSA-N 419.576 2.252 0 40 HEAB COc1ccc(OC)c(CNC(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)c1 26394298 FCWRHEQOWFKVSF-JOCHJYFZSA-N 411.458 2.096 0 40 HEAB Cc1ccc(NC(=O)CN(C)[C@@H](C)C(C)(C)C)cc1S(=O)(=O)N1CCOCC1 27132031 BNFLHDKYATVXAM-INIZCTEOSA-N 411.568 2.321 0 40 HEAB COc1ccc([C@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 30870709 WUERQUZVKYFATL-AWEZNQCLSA-N 420.487 2.110 0 40 HEAB C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCCN(CC(=O)NC(C)(C)C)CC1 32764784 CZDVOOWAQDKHQH-OQOKOFKUSA-N 418.626 2.382 0 40 HEAB CSCC[C@@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)c1nc2ccccc2[nH]1 32934023 KJGNTIYOJXSRRX-QGZVFWFLSA-N 423.498 2.177 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC(C(=O)OC)CC2)ccc1Cl 32990872 LKUBYMONACDDAH-UHFFFAOYSA-N 416.927 2.396 0 40 HEAB COC(=O)c1ccccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38772171 OGAMPSBQORFKNV-MRXNPFEDSA-N 424.862 2.292 0 40 HEAB Cc1cccc(NC(=O)Cn2cnc3c(nnn3Cc3cc(F)cc(F)c3)c2=O)c1 40478077 WONNTFROVYXEBG-UHFFFAOYSA-N 410.384 2.262 0 40 HEAB COCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl 41157676 ACKRFWQHUQAQFF-OAHLLOKOSA-N 422.938 2.346 0 40 HEAB CN(c1ccc(OCC(=O)Nc2cccc(N3CCCC3=O)c2)cc1)S(C)(=O)=O 47362774 SLYUPKJBWWNCBB-UHFFFAOYSA-N 417.487 2.227 0 40 HEAB Cc1oc(C(=O)Nc2ccc(N3CCNC3=O)cc2)cc1S(=O)(=O)N1CCCC1 48235086 LYRYANSUWPZYSK-UHFFFAOYSA-N 418.475 2.154 0 40 HEAB Nc1nc(N2CCN(c3ccccc3F)CC2)ncc1C(=O)NCc1ccccc1 49401508 XEILBDDOIIAKEN-UHFFFAOYSA-N 406.465 2.455 0 40 HEAB CCCN1CCc2nc(SCC(=O)Nc3ccccc3C(=O)OC)nc(O)c2C1 67291729 GQLROQQPMMNMGQ-UHFFFAOYSA-N 416.503 2.468 0 40 HEAB Cc1ccc(S(=O)(=O)NC[C@H](NC(=O)c2cnn(C)c2)c2ccccc2)c(C)c1 72297588 AVDSFXNTRPNXRN-IBGZPJMESA-N 412.515 2.487 0 40 HEAB C[C@@H](C(=O)NCc1cccs1)n1cc(-c2nc(-c3cnccn3)no2)ccc1=O 77199993 HBDPREHLZSPXDX-LBPRGKRZSA-N 408.443 2.294 0 40 HEAB COc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(CC[S@@](C)=O)CC2)cc1 78969610 VXMPWHKUMHIOSR-LGGPFLRQSA-N 415.559 2.371 0 40 HEAB O=C(Cn1cnc2c(F)cc(Br)cc2c1=O)N1CCO[C@@H]2CCCC[C@H]21 79072935 BXGHUABYEXTOGP-HUUCEWRRSA-N 424.270 2.468 0 40 HEAB CC/C=C/COC(=O)c1cc(S(=O)(=O)NCCOC)ccc1Br 79110446 JTIJZYWYMXIYMJ-SNAWJCMRSA-N 406.298 2.497 0 40 HEAB COC(=O)N[C@H](C(=O)N1CCC[C@H](CNC(=O)c2ccncc2Cl)C1)C(C)C 95448208 PGWDCOUHJUCDCY-CJNGLKHVSA-N 410.902 2.084 0 40 HEAB COc1ccccc1CCNC(=O)[C@@H]1[C@H](C)C=C[C@@H]2C(=O)N(CC(F)(F)F)C(=O)[C@@H]21 96006682 KOVXYFXLPSOYSG-UOJCXKCYSA-N 424.419 2.340 0 40 HEAB CC(C)CN1C[C@@]23CN(C(=O)Nc4cccc(Cl)c4)C[C@@H](C[C@@H]2S1(=O)=O)O3 96264078 SZGQWMZQZRSIBG-RYRKJORJSA-N 413.927 2.385 0 40 HEAB O=C(c1ccsc1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccccc2)C3)CC1 97123841 UROVUXQLFJRXGX-SFHVURJKSA-N 423.498 2.209 0 40 HEAB COc1cccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 102081825 JRIJSVQXXXSODY-HVXNZKGKSA-N 411.454 2.253 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCCOC(C)C 222682946 GSNHYKUIBGDTLR-UHFFFAOYSA-N 412.552 2.344 0 40 HEAB Cc1ccc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 224340245 NHAKIIGNWPNKJQ-UHFFFAOYSA-N 418.515 2.354 0 40 HEAB Cc1ccccc1OCCNC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1 225130867 PLIGSOKFVREUCB-INIZCTEOSA-N 406.504 2.353 0 40 HEAB Cc1ccc(N(CCCC(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)cc1 225271653 GEVHIFWQIDDNKM-GOSISDBHSA-N 418.515 2.497 0 40 HEAB COc1ccc(S(=O)(=O)NCc2cccnc2-c2cccs2)cc1C(N)=O 225763520 MVKUMQYPWOCCLP-UHFFFAOYSA-N 403.485 2.396 0 40 HEAB CS(=O)(=O)N(CC(=O)NCc1nc(-c2cccs2)no1)Cc1ccccc1F 225865142 OBAJQQCKSJHKQM-UHFFFAOYSA-N 424.479 2.015 0 40 HEAB COc1ccccc1N(CC(=O)N[C@H](C)c1ccc2c(c1)OCCO2)S(C)(=O)=O 260838320 QXXJNSMEBWLIHZ-CQSZACIVSA-N 420.487 2.110 0 40 HEAB CCCOC(=O)[C@H](COC(C)(C)C)NC1(CNC(=O)OCc2ccccc2)COC1 306146021 ZMKNNWZQLDSANH-SFHVURJKSA-N 422.522 2.408 0 40 HEAB COc1ccc(NC(=O)CNC(=O)C(=O)Nc2ccc(NC(C)=O)cc2)cc1Cl 408556104 ZOIWPVPXMRMSGI-UHFFFAOYSA-N 418.837 2.000 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCOC(C)C)C2)cc1 408556878 FDQVYJFZNGDWST-QGZVFWFLSA-N 412.552 2.417 0 40 HEAB C[C@@H]1Oc2ccc(NC(=O)c3cccc(S(=O)(=O)NC4CC4)c3)cc2NC1=O 512580876 DZNBFABVEXHGRL-NSHDSACASA-N 401.444 2.099 0 40 HEAB CCCc1onc(C)c1C(=O)N1CC2(C[C@H](OCC(=O)N3CCCC3)CS2)C1 575405683 ZIJPLJUAUVMWMY-HNNXBMFYSA-N 407.536 2.275 0 40 HEAB Cn1cnc(S(=O)(=O)N2CCC[C@H](COc3ncccc3C(F)(F)F)C2)c1 1776000935 QLZNNHIFPBCHSK-LBPRGKRZSA-N 404.414 2.314 0 40 HEAB Nc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1NC(=O)c1cccs1 2712462 BAJGQZURNPAPDM-UHFFFAOYSA-N 415.500 2.074 0 40 HEAB O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(F)c(F)cc1Cl 3224806 XDQYJUWJALZGCN-UHFFFAOYSA-N 412.776 2.353 0 40 HEAB CCOC(=O)c1c(SCC(=O)Nc2ccc(OC)cc2OC)nc(=O)[nH]c1C 4317588 HCWMGKLXHWZUNU-UHFFFAOYSA-N 407.448 2.003 0 40 HEAB C[C@@H]1CN(S(=O)(=O)c2cc3c(=O)nc4sccn4c3cc2Cl)C[C@@H](C)O1 4709581 FEDJSUCBXCKRCV-NXEZZACHSA-N 413.908 2.361 0 40 HEAB COc1ccc(OCC(=O)Nc2cc(N3CCCS3(=O)=O)ccc2OC)cc1 5076018 AIGLDLPRTLFXPY-UHFFFAOYSA-N 406.460 2.261 0 40 HEAB O=C(Nc1ccc2c(c1)OCCO2)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 5201775 MGZUGJIRIBTRRT-CQSZACIVSA-N 411.414 2.156 0 40 HEAB O=C(OC[C@H](OC(=O)c1ccccc1)[C@H]1OCO[C@@H]2COCO[C@@H]21)c1ccccc1 5249528 SQYGQEIDLSDFPU-FUMNGEBKSA-N 414.410 2.183 0 40 HEAB CCCCCCC(=O)CCCCCC/C=C/C[C@H](O)[C@H](O)[C@@](N)(CO)C(=O)O 5782523 ZZIKIHCNFWXKDY-HINJQQHYSA-N 401.544 2.309 0 40 HEAB biogenic,in-vitro O=C(NC[C@@H]1COc2ccccc2O1)c1cccc(S(=O)(=O)N2CCCCC2)c1 7007559 PYBITCMPNAVTCN-QGZVFWFLSA-N 416.499 2.431 0 40 HEAB CCOc1ccccc1N1C[C@H](C(=O)OCN2C(=O)c3ccccc3C2=O)CC1=O 7928601 FWXUDGASKSLPBE-CQSZACIVSA-N 408.410 2.235 0 40 HEAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(-c3nnco3)cc2)C1=O 8131343 LXSKSLBVWUNQBP-OAQYLSRUSA-N 405.414 2.325 0 40 HEAB C[C@@H](Oc1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 8240990 YXWUHPXJRYFZOB-CQSZACIVSA-N 410.442 2.265 0 40 HEAB CCCn1c(N)c(-c2csc(NCc3ccccc3OC)n2)c(=O)n(C)c1=O 8295829 WHKNYGLTPRTZNR-UHFFFAOYSA-N 401.492 2.283 0 40 HEAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)CSCC(=O)Nc2cc(C)on2)c1 8357953 MJIDEAZIHMUYCZ-UHFFFAOYSA-N 404.492 2.369 0 40 HEAB COc1ccc(OC)c(NC(=O)C[C@H](NCCNc2cccc(C)c2)C(=O)O)c1 8414776 DNVVWRIVHAWWAC-SFHVURJKSA-N 401.463 2.496 0 40 HEAB CC[C@]1(C)NC(=O)N(CC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)C1=O 8761905 BYWZSTDVTIPUGN-NRFANRHFSA-N 410.478 2.331 0 40 HEAB Cn1c(=O)c2c(nc3n(-c4ccc5c(c4)OCO5)c(-c4cccs4)cn23)n(C)c1=O 9126732 UXJUVUCTODIDMX-UHFFFAOYSA-N 421.438 2.133 0 40 HEAB CCn1c(SCc2nc3ccsc3c(=O)[nH]2)nc2cc(S(N)(=O)=O)ccc21 9317733 NXRNHVNSLVDEHV-UHFFFAOYSA-N 421.529 2.294 0 40 HEAB CC(=O)Nc1sc2c(c1C(=O)OCC(=O)NC(=O)c1cccn1C)CCCC2 10031550 IUTPNSDSXNYPKG-UHFFFAOYSA-N 403.460 2.037 0 40 HEAB COc1ccc(CNC(=O)c2cc(Br)ccc2-n2cnnn2)cc1OC 12391333 HEDGBTJJUDAWPF-UHFFFAOYSA-N 418.251 2.372 0 40 HEAB O=C1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4ccccc4c3)c2)CCN1 12825646 MJARRDHAWXQUJX-UHFFFAOYSA-N 409.467 2.213 0 40 HEAB O=C(Cn1ncc(=O)c2ccccc21)NCc1ccc(C(=O)N2CCCCC2)cc1 14197406 AAMOJPJJSFOFBZ-UHFFFAOYSA-N 404.470 2.339 0 40 HEAB CCOC(=O)c1c(C)oc(NC(=O)CSc2ccc3c(c2)OCCO3)c1C(N)=O 18551744 VSPJLMDWGWZFQX-UHFFFAOYSA-N 420.443 2.366 0 40 HEAB CCc1nc(-c2cncnc2[C@H]2CN(CC(=O)Nc3ccccc3F)CCO2)no1 19693691 YTHZMSOLLUMRSA-MRXNPFEDSA-N 412.425 2.240 0 40 HEAB Cc1nc(-c2ccccc2)nc2sc3c(=O)n(CCN4CCOCC4)nnc3c12 20648405 GXGWIVUQBFRZEV-UHFFFAOYSA-N 408.487 2.104 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@@H](c2cccn2C)N2CCN(C)CC2)cc1Cl 21157133 LTXMEDTYQLOUNP-IBGZPJMESA-N 417.941 2.030 0 40 HEAB O=C(NCc1ccccc1)c1nnc(Cn2nc(-c3ccc(F)cc3)oc2=O)s1 21532104 FRFRYGMBWHFMOC-UHFFFAOYSA-N 411.418 2.472 0 40 HEAB O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2c(c1)OCCO2 22227235 BFXSJVXMPCEBIC-UHFFFAOYSA-N 416.499 2.215 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCc3ccccc3)s2)CC1 22310243 GSLODJJHKBOKGG-UHFFFAOYSA-N 412.562 2.441 0 40 HEAB COCCn1c(C)cc(O)c([C@H](c2cccc(Cl)c2)N2CCN(C)CC2)c1=O 22697647 MUIQKSIKZJBNJX-FQEVSTJZSA-N 405.926 2.499 0 40 HEAB COc1ccc(CN2CCN([C@H](C)C(=O)Nc3sccc3C(N)=O)CC2)cc1F 27541988 DTIKKTSIXUNAHE-CYBMUJFWSA-N 420.510 2.140 0 40 HEAB COC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccoc3C)n2C)n1 27778599 HQIWWOIRLHHAMJ-UHFFFAOYSA-N 407.477 2.286 0 40 HEAB CN(C)S(=O)(=O)c1cccc(C(=O)NCc2cccc(CN3CCCC3)c2)c1 32461909 LZSGVLUNRQCBIR-UHFFFAOYSA-N 401.532 2.463 0 40 HEAB O=C(Cc1ccccc1-c1nn2c(CC(=O)N3CCCC3)nnc2s1)N1CCCC1 41127035 KBCDERSNIIJUFX-UHFFFAOYSA-N 424.530 2.183 0 40 HEAB Cc1nc(-c2ccccc2)cc2nn(CC(=O)Nc3ccc4c(c3)OCO4)c(=O)n12 49407135 CZCBCOMSJLGJSF-UHFFFAOYSA-N 403.398 2.234 0 40 HEAB Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)NCCc4ccccn4)CC3)n2)n1 49411617 CKMQBEYJMMNURS-UHFFFAOYSA-N 405.506 2.249 0 40 HEAB O=C(c1ccco1)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2)CC1 57416645 VWAPMSXKSSYJKE-CYBMUJFWSA-N 419.840 2.410 0 40 HEAB Cc1cc(=O)oc2cc(NC(=O)NCCCN3CCC[C@@H]3C(=O)N(C)C)ccc12 58394081 OTJBENCGCFBFSF-QGZVFWFLSA-N 400.479 2.166 0 40 HEAB CC(C)(C)N(C(=O)OCc1ccccc1)[C@@H](CC(=O)O)C(=O)O[C@@H]1CC(O)=NC1=O 64219513 GIKRQMPBEGNQRC-UONOGXRCSA-N 420.418 2.066 0 40 HEAB NC(=O)c1ccc(OCC(=O)NC2CCN(Cc3ccc(F)c(F)c3)CC2)cc1 64299846 MNSIVIORWPACFP-UHFFFAOYSA-N 403.429 2.223 0 40 HEAB Cc1cc(C)n(Cc2cccc(C(=O)N3CCc4cc(S(N)(=O)=O)ccc43)c2)n1 72390326 QGDNXDFJYNTALM-UHFFFAOYSA-N 410.499 2.399 0 40 HEAB COc1ccc2cnn(CC(=O)Nc3nnc(CC(C)C)s3)c(=O)c2c1OC 79486705 UERUDWXVNHWLEZ-UHFFFAOYSA-N 403.464 2.102 0 40 HEAB COCCn1cc(C(=O)Nc2ccc3ncn(C)c(=O)c3c2)c2ccccc2c1=O 95476499 MGDGBSNLBBMRBI-UHFFFAOYSA-N 404.426 2.147 0 40 HEAB COC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(C(=O)c3ccoc3)CC2)cc1 96120570 JEKMRODWVWGDBQ-UHFFFAOYSA-N 421.475 2.289 0 40 HEAB COC(=O)Cn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cccc(OC)c21 100910703 UHNNXCVTKXQIDI-MSVBSMQLSA-N 414.439 2.152 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)CC1 219994872 GOKZOSIMLCPETK-UHFFFAOYSA-N 423.535 2.022 0 40 HEAB COC(=O)c1ccc(NC(=O)[C@@H](C)N(c2cccc(OC)c2)S(C)(=O)=O)cc1 220159739 UXCUMCYCJVSMTA-CYBMUJFWSA-N 406.460 2.275 0 40 HEAB CCOCCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 222992014 VQECCLXLAJTVLA-UHFFFAOYSA-N 404.901 2.149 0 40 HEAB CCOc1ccc(C(=O)N2CCOCC2)cc1CN(C)S(=O)(=O)c1ccccc1 224816216 FUDPYGCQINTZLZ-UHFFFAOYSA-N 418.515 2.378 0 40 HEAB CCN(CC(=O)N1CCOc2ccccc21)S(=O)(=O)c1cc(C)ccc1OC 226055627 AXQIPKLKDORXKE-UHFFFAOYSA-N 404.488 2.440 0 40 HEAB O=C(O)[C@H]1CCCC[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 245238083 QMUQFKQGPNWQMN-CKYTUPMTSA-N 422.522 2.312 0 40 HEAB C[C@@]12CC[C@@H](C[C@H]1C(=O)NCCCn1ccnc1)[C@]1(C2)NC(=O)c2cccnc2N1 253595991 LUJKGBXMFHFPGO-LSHXESDTSA-N 408.506 2.163 0 40 HEAB CCN(CC)S(=O)(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCCC2)CC1 257295419 QYFJNWJUAKXUFY-FKBYEOEOSA-N 423.623 2.500 0 40 HEAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccccc2)c1 408576349 XLHZCWSPLQFQBC-UHFFFAOYSA-N 412.515 2.352 0 40 HEAB COc1cccc(C[C@H]2CCCN2C(=O)NC2CCN(S(=O)(=O)C3CC3)CC2)c1 531248343 JUAVUEGRVZEPDC-GOSISDBHSA-N 421.563 2.368 0 40 HEAB FC(F)(F)c1nnc2ccc(N3CC[C@@H](COc4cc5c(nn4)CCC5)C3)nn12 1888906703 USNJYMQYRMJDBH-LLVKDONJSA-N 405.384 2.327 0 40 HEAB O=C(NC1CCCCC1)[C@H]1C[C@@]2(CO1)CN(c1cc(C(F)(F)F)ncn1)CCO2 2056225708 ZGTWANAKQOPSTO-KDOFPFPSSA-N 414.428 2.309 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc3ccccn23)cc1 3505676 WYXLTHFHKFIMOK-UHFFFAOYSA-N 419.532 2.491 0 40 HEAB Cc1ccc2cc(CN(CCCO)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1C 4132313 QFXIIJGSZTWFIM-GOSISDBHSA-N 403.548 2.383 0 40 HEAB COCCCn1c(C)c(C)n2c3c(=O)n(Cc4ccccc4C)c(=O)n(C)c3nc12 4386531 BEWWEHUSGKXWDX-UHFFFAOYSA-N 409.490 2.159 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCCn1ccnc1)c1cc(Cl)ccc1Cl 4912860 ZHEMYSOPUXTWMT-UHFFFAOYSA-N 405.307 2.162 0 40 HEAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)N3CCNC3=O)cccc2c1=O 5245539 GABQDSYHFDEOCL-UHFFFAOYSA-N 406.394 2.477 0 40 HEAB O=C(COC(=O)c1cc2ccccc2s1)NN1C(=O)NC2(CCCCC2)C1=O 6113303 LQBNJBJGZYHZCG-UHFFFAOYSA-N 401.444 2.344 0 40 HEAB CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(C(=O)OC)c2)cc1 6928631 WFBCFFFMDGUDNW-UHFFFAOYSA-N 406.460 2.179 0 40 HEAB CCOC(=O)C1CCN(C(=O)CCCNC(=O)N2CC(O)=Nc3ccccc32)CC1 8990382 HALFFAJXWBSHOO-UHFFFAOYSA-N 416.478 2.386 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)Nc2cccc(C(=O)OC)c2C)Oc2ccccc21 10009196 FLDOBJHXDJSDTA-SFHVURJKSA-N 418.471 2.337 0 40 HEAB CS(=O)(=O)N1CCC[C@H]1C(=O)OCc1ccc(C(=O)Nc2ccccc2)cc1 11505093 DSVWJNUJKGYARA-SFHVURJKSA-N 402.472 2.406 0 40 HEAB Cc1ccccc1-n1ncc2c(C(C)C)nn(CC(=O)NC[C@H]3CCCO3)c(=O)c21 12229089 DIKMQKNCFAIVRJ-MRXNPFEDSA-N 409.490 2.309 0 40 HEAB CC(C)c1ccc(NC(=O)CSc2nnc(CCn3ccc(=O)[nH]c3=O)o2)cc1 12444060 GVFRGOMOPOTVEF-UHFFFAOYSA-N 415.475 2.017 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1Cl 12977048 FIDCUSZOVDFWAE-UHFFFAOYSA-N 400.909 2.342 0 40 HEAB COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(F)ccc2OC)c(OC)c1 13581010 DDYJUAPYELKQTK-UHFFFAOYSA-N 412.439 2.111 0 40 HEAB Cc1nc([C@H]2CCN(C(=O)c3ccc(=O)n(C)c3)C2)ncc1C(=O)Nc1ccccc1 19766106 JGECRLAKGWDOKF-INIZCTEOSA-N 417.469 2.366 0 40 HEAB COc1ccc([C@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20013052 YZKZVNBJJKPFQU-AWEZNQCLSA-N 422.503 2.210 0 40 HEAB CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CCN1CCN(C(=O)OCC)CC1 20189029 SMCFDEGCRUWHGC-UHFFFAOYSA-N 416.478 2.447 0 40 HEAB O=C(c1cccc(Oc2ccccc2)c1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 23762800 GAECBSLTSHWSBF-GOSISDBHSA-N 400.500 2.424 0 40 HEAB O=C(NCc1ccnc(N2CCOCC2)c1)C1CCN(C(=O)Nc2ccccc2)CC1 25758007 XSAOTGGRRMNMFO-UHFFFAOYSA-N 423.517 2.479 0 40 HEAB O=C(CN1CCOCC1)N1CCN(C(=O)c2ccc(-c3ccc(F)cc3)s2)CC1 29087900 JTQJWAAQAZKESB-UHFFFAOYSA-N 417.506 2.171 0 40 HEAB C[C@H]1CN(c2ccc(C(=O)Nc3ccc(N4CCN(C)CC4)nc3)cn2)C[C@@H](C)O1 30037785 FFIXYJOKWNIBJQ-CALCHBBNSA-N 410.522 2.094 0 40 HEAB O=C(CSc1nnc([C@H]2CCS(=O)(=O)C2)o1)NC12CC3CC(CC(C3)C1)C2 32777687 CCWVFLZWRJHBOI-RZYZSWTKSA-N 411.549 2.149 0 40 HEAB Cc1ccc(-n2ncc([C@H](C)NC(=O)Cn3c(=O)[nH]c(=O)c4ccccc43)c2C)cc1 32827901 VKKJMFFNPGPKDW-HNNXBMFYSA-N 417.469 2.370 0 40 HEAB COc1cc(OC)cc([C@H](NC(=O)[C@@H](C)NC(=O)c2ccccc2)c2nccn2C)c1 32843498 MZHZMVPDODEVMS-QRWLVFNGSA-N 422.485 2.461 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NC[C@H]1COc2ccccc2O1 32995803 KSSAASCEUXMXEQ-IFXJQAMLSA-N 422.478 2.085 0 40 HEAB COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCCC[C@H]2C(=O)O)C1=O 33539058 XYEHUNGCLLCFRQ-LERPTODRSA-N 404.444 2.197 0 40 HEAB CCN(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 39985289 IIRSUNJLGAPTNO-UHFFFAOYSA-N 406.504 2.073 0 40 HEAB CCOc1ccccc1S(=O)(=O)N1CCN(c2nc3ccccc3n2C)CC1 44443729 RBEGQPCXYIYXIB-UHFFFAOYSA-N 400.504 2.483 0 40 HEAB Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(C)(C)CCC(=O)OC(C)(C)C)ccc21 72307495 OQFFAYROPRZDBW-UHFFFAOYSA-N 411.524 2.056 0 40 HEAB CN(Cc1cnc(N(C)C)nc1)C(=O)C1CCN(C(=O)CCc2ccccc2)CC1 96003260 RSLOZGWFJZOCFI-UHFFFAOYSA-N 409.534 2.372 0 40 HEAB CC(C)c1ccc(S(=O)(=O)N2CCC[C@]3(CCCN3S(C)(=O)=O)C2)cc1 96215079 PJKOVKROOFIQSB-SFHVURJKSA-N 400.566 2.389 0 40 HEAB COc1ccc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3ccc5c(c3)OCO5)[C@H]4C2=O)cc1 101446811 OASCBZDYKZJRRF-DBBLALLESA-N 420.421 2.349 0 40 HEAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N1Cc2ccccc2C1=O 205692774 SHSRDVAAMUKXAD-JLTOFOAXSA-N 405.454 2.413 0 40 HEAB CCOCCCNc1ccc(S(=O)(=O)NCCCOC(C)C)cc1C(=O)O 217646876 RVTQQQKVENGWGF-UHFFFAOYSA-N 402.513 2.317 0 40 HEAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223845985 UDJIQNDXGSSLLA-AWEZNQCLSA-N 420.487 2.110 0 40 HEAB CCCSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)s1 223877282 LBWNKGHRKRTYMB-UHFFFAOYSA-N 416.550 2.308 0 40 HEAB CC(=O)N1CCN(C(=O)[C@@H]2C[C@H]3CC[C@@]2(C)C[C@]32NC(=O)c3ccccc3O2)CC1 253595678 HKHODLOIBLQUOW-TUMZOIKCSA-N 411.502 2.022 0 40 HEAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1 408625724 VZPZUEUDTCPTAV-INIZCTEOSA-N 417.487 2.219 0 40 HEAB CCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 409061284 CLORNLKWODDNJW-UHFFFAOYSA-N 420.531 2.463 0 40 HEAB COC1(CNC(=O)Nc2ccccc2C(F)(F)F)CCN(S(C)(=O)=O)CC1 1889211667 ZEJDELIAYAUSEK-UHFFFAOYSA-N 409.430 2.268 0 40 HEAB O=C(/C=C/c1cccs1)N1CC[C@]2(COCc3cnc(N4CCOCC4)nc32)C1 2055795863 KPRODRJRADJLTI-YEFOHOTDSA-N 412.515 2.088 0 40 HEAB C[C@@H](NC(=O)COc1ccc(/C=c2/sc3n(c2=O)CCCN=3)cc1)c1ccccc1 979073 GJWKMICBMAKOPG-ZGPWBKFBSA-N 421.522 2.018 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]23)cc1 2674106 NMMJQMRQMYERHR-LAIHZFQQSA-N 421.446 2.198 0 40 HEAB biogenic Nn1cnnc1S[C@@H](CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 3227120 MECMPBKGLJVUDC-HNNXBMFYSA-N 409.924 2.457 0 40 HEAB CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCN(C(=O)c2ccco2)CC1 3249393 GBXVCYCTCSZTHW-SFHVURJKSA-N 401.438 2.158 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)Cc1ccccc1F 3423018 KPURAWXIWPFUHH-UHFFFAOYSA-N 406.479 2.427 0 40 HEAB CCOC(=O)c1c(C)n(S(=O)(=O)CC)c2ccc(NS(=O)(=O)CC)cc12 4411751 GXCBUDHKXXDVCO-UHFFFAOYSA-N 402.494 2.086 0 40 HEAB COC(=O)C1=NN(c2ccccc2OC)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 4451782 DSGRLFQRBDLZQS-DOTOQJQBSA-N 413.817 2.256 0 40 HEAB CC[C@@H](C)NC(=O)Cn1c2cc(OC)c(OC)cc2c2nc3n(c(=O)c21)CCS3 4973419 AWNUCYGYWVAVIP-LLVKDONJSA-N 416.503 2.389 0 40 HEAB CC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3-c3cccc(C)c3)c2=O)cc1 5056932 OWCURDWCEREISM-UHFFFAOYSA-N 402.414 2.127 0 40 HEAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(Cl)cc(Cl)c2)c1 5787304 ZVGORRGWGCAULV-UHFFFAOYSA-N 403.243 2.436 0 40 HEAB C[C@@H](OC(=O)[C@@H]1CCCN1C(=O)c1cccs1)C(=O)NC(=O)NC1CCCCC1 6778084 ZUBYUSWFFNNLIS-HIFRSBDPSA-N 421.519 2.443 0 40 HEAB N#C/C(=C/c1cccn1-c1ccc(I)cc1)C(=O)NC(N)=O 6971191 LEDMIQVYGDQDLW-NTMALXAHSA-N 406.183 2.184 0 40 HEAB Cc1ccc(C(=O)NCCSC(C)(C)C)cc1S(=O)(=O)N1CCOCC1 7881157 KEFBLBUCQIICPV-UHFFFAOYSA-N 400.566 2.277 0 40 HEAB C[C@H]1Cc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2N1S(C)(=O)=O 8074526 GXFAXWRRCCYKKK-HNNXBMFYSA-N 417.506 2.499 0 40 HEAB COc1ccc(CN(C)C(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)cc1OC 8940801 JWSIFQMRQCJCDO-SPLOXXLWSA-N 403.479 2.163 0 40 HEAB CCc1ccc(C(=O)Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)cc1 9001232 KTZSNWIOGOQHMR-UHFFFAOYSA-N 400.438 2.447 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1 9580234 AVTKYJCHABPMQX-UHFFFAOYSA-N 423.425 2.201 0 40 HEAB CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCCc3ccccc32)c1 10601566 ZWLQDVBGKVIMPB-UHFFFAOYSA-N 402.472 2.121 0 40 HEAB COc1ccc(NCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)c(OC)c1 11254538 PKLPPNRZSWEBFU-INIZCTEOSA-N 404.488 2.336 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)ccc1Cl 12745983 CDRRPDVIIIDCBF-UHFFFAOYSA-N 407.879 2.393 0 40 HEAB CCOC(=O)[C@@H]1CSCCN1S(=O)(=O)c1ccc(Br)c(C)c1 12944107 JUTAXYRIGQQNRJ-ZDUSSCGKSA-N 408.339 2.427 0 40 HEAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CCn1c(C)csc1=O 14122867 AWDQNAQDJZPBOS-UHFFFAOYSA-N 412.309 2.434 0 40 HEAB CCOc1c(C)cnc2c1c(=O)n(CC(=O)Nc1cccc(Cl)c1)c(=O)n2C 15880427 ZLKJRLZFELKYJK-UHFFFAOYSA-N 402.838 2.094 0 40 HEAB Cc1ccc(C(=O)N2CCC(O)(Cn3cnc4cc(Cl)ccc4c3=O)CC2)cn1 19214801 XDQBFWLHRQIAMZ-UHFFFAOYSA-N 412.877 2.421 0 40 HEAB COCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1ccc(F)cc1 19419671 NBRCKDOTHCOWTM-QFIPXVFZSA-N 412.417 2.494 0 40 HEAB Cc1nn(C[C@@H](C)C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)c(C)c1C 19556841 DLEDISXKBILWBV-OAHLLOKOSA-N 422.533 2.025 0 40 HEAB COc1ccc(OCCN2C[C@H](C(=O)N(C)C)[C@]3(COc4ccccc4C3=O)C2)cc1 19581377 PRHAYIZFEKMCOU-HYBUGGRVSA-N 424.497 2.356 0 40 HEAB CN(C)c1cc(CCNC(=O)c2ccc3oc(=O)[nH]c3c2)nc(-c2ccccn2)n1 19584297 PMDDFTUUBNWLRH-UHFFFAOYSA-N 404.430 2.012 0 40 HEAB COCCn1nnnc1[C@H](c1ccccc1OC)N1CCN(Cc2ccccc2)CC1 19594116 YDDIEDANRPOQBX-QFIPXVFZSA-N 422.533 2.235 0 40 HEAB Cc1nc([C@H]2CCCCN2C(=O)CCC(N)=O)nc2c1CC(=O)N2Cc1ccccc1 19739630 QYOJAGMOUJVIPV-GOSISDBHSA-N 421.501 2.193 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)ccc1OC 19933539 FWIWCLDOMSAEIP-LBPRGKRZSA-N 408.476 2.112 0 40 HEAB CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(N3CCCC3)nc2)cc1 22387306 MJQQGSSWPSBCPY-UHFFFAOYSA-N 418.519 2.388 0 40 HEAB CCc1ccc([C@@H](c2sc3nc(CC)nn3c2O)N2CCN(CCO)CC2)cc1 22578279 ZBWQBANDIHKVIJ-SFHVURJKSA-N 415.563 2.321 0 40 HEAB CCn1c(C)cc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)c1C 25062112 JWFCRNRVJCAHNP-UHFFFAOYSA-N 417.531 2.474 0 40 HEAB COc1ccc([C@@H](CNS(=O)(=O)N2CCOCC2)c2c[nH]c3ccccc23)cc1 32899993 KNEDATQXUDQSAQ-LJQANCHMSA-N 415.515 2.475 0 40 HEAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1cc(C)ccc1OC 39985683 OHIBIDZBRLYBAX-UHFFFAOYSA-N 420.487 2.424 0 40 HEAB Cc1cc(N2CCN(C(=O)CNC(=O)Cc3cccc(F)c3)CC2)nc(C(C)C)n1 40144521 YVEGUNXLBZFAQX-UHFFFAOYSA-N 413.497 2.055 0 40 HEAB CCc1nn2c(nnc3c(=O)n(-c4nnc(C)[nH]4)ccc32)c1-c1ccc(OC)cc1 40372806 DSCSJFPFEMOUCS-UHFFFAOYSA-N 402.418 2.093 0 40 HEAB Cc1ccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccc(C)c(F)c4)cnc32)cc1 40478029 WIAXUBPZYMPJJV-UHFFFAOYSA-N 406.421 2.431 0 40 HEAB COCCCn1c(=O)c2ccccc2n(CC(=O)N[C@@H](C)CCc2ccccc2)c1=O 44841029 RFBWWLNTNWLMQV-SFHVURJKSA-N 423.513 2.337 0 40 HEAB O=C(Nc1ccccc1O)C1CCN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)CC1 48287318 RVSKKJDYCNYNLY-UHFFFAOYSA-N 423.391 2.450 0 40 HEAB Cc1cccc(C(C)C)c1NC(=O)C(=O)NCCCN1C(=O)NC2(CCCC2)C1=O 48933915 POICPZWHAYFTIP-UHFFFAOYSA-N 414.506 2.428 0 40 HEAB COc1ccc(F)cc1CN1CCN(S(=O)(=O)c2cc(C(=O)O)cs2)CC1 49609517 VDZGDEZVQNCKTE-UHFFFAOYSA-N 414.480 2.101 0 40 HEAB COC(=O)c1cccc(C(=O)OCC(=O)N2CCN(c3ccccc3F)CC2)c1 51357038 ZMONPRMQJVOOHD-UHFFFAOYSA-N 400.406 2.118 0 40 HEAB CN(C)CCN(CC(=O)OC(C)(C)C)C(=O)c1ccc(Cl)c(S(C)(=O)=O)c1 58368218 CGEYFWQXHQBPPP-UHFFFAOYSA-N 418.943 2.089 0 40 HEAB O=C(NCCCN1CCOCC1)[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl 58757909 AIIMVUGFLKUTLP-KRWDZBQOSA-N 414.333 2.437 0 40 HEAB CC(C)c1nnc(CNC(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)s1 72313761 FRSZCBDSTFGESM-HNNXBMFYSA-N 414.528 2.420 0 40 HEAB C[C@@H](C(=O)NC1CCCCCC1)N1CC[C@]2(CCC1=O)NC(=O)c1cccnc1N2 72326352 QQMCNCOSTKMNEW-NYHFZMIOSA-N 413.522 2.173 0 40 HEAB Cc1ccc2c(c1)C(=O)C[C@]1(CCC(=O)N([C@H](C)C(=O)N3CCC[C@H](O)C3)CC1)O2 72328041 WEEAWYGVBLVQED-SAHWJRBASA-N 414.502 2.083 0 40 HEAB O=C(COC(=O)[C@H]1COc2ccccc2O1)NCc1ccccc1Br 72330870 XDUCGSVQTZSIRP-MRXNPFEDSA-N 406.232 2.449 0 40 HEAB COCC(=O)N1CCC(c2nc(C)c3c(n2)N(Cc2cccc(OC)c2)C(=O)C3)CC1 72371951 IDDVZEOPDNCYPT-UHFFFAOYSA-N 424.501 2.235 0 40 HEAB CC[C@@H](CO)NC(=O)C(=O)Nc1c(Br)c(C)nn1-c1cc(C)cc(C)c1 89943552 QQSQJNRUBZNWLS-ZDUSSCGKSA-N 423.311 2.386 0 40 HEAB CC[C@](C)(CC(=O)O)NC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 95424874 SXLOOWFIQGGGCA-HXUWFJFHSA-N 410.536 2.464 0 40 HEAB CS(=O)(=O)[C@@](Br)(I)[C@@H](O)c1cccc(F)c1 96521020 MNJDZCKLBPRXRQ-IUCAKERBSA-N 423.041 2.387 0 40 HEAB COC(=O)Cn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cc(OC)ccc21 100877106 FJSFTKGHYJRFKZ-MODMUFLJSA-N 414.439 2.152 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1cccc(Cl)c1Cl 140942028 QPRVELLNYPSJPB-NXPNQGMMSA-N 423.252 2.282 0 40 HEAB Cc1ccc(SCCNC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1 219660802 QZVWLLOVECVDAH-UHFFFAOYSA-N 404.513 2.438 0 40 HEAB COc1ccc(CNC(=O)c2ccc(N(C)S(C)(=O)=O)c(C)c2)c(OC)c1OC 222478696 VKRSZCJOTDOKQT-UHFFFAOYSA-N 422.503 2.347 0 40 HEAB CC[C@@H]1CCCCN1CCCNS(=O)(=O)c1nnc(NC(=O)C(C)C)s1 225275597 KIMZPYCNAWPQST-CYBMUJFWSA-N 403.574 2.066 0 40 HEAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1ccccc1 409025301 PLAHNVNYQGXFTR-UHFFFAOYSA-N 401.488 2.327 0 40 HEAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC3Cc4ccccc4C3)n(C)c2)C1 545827467 KAVCMNACOMSIOE-OAHLLOKOSA-N 401.532 2.343 0 40 HEAB Cc1ccc(Cl)cc1S(=O)(=O)NCc1nc(N(C)C)nc(N2CCCCC2)n1 575608638 WOZMBIQVNNGFSY-UHFFFAOYSA-N 424.958 2.368 0 40 HEAB O=C(NC[C@H]1CCC2(CCN(c3ncccn3)CC2)CO1)c1nnsc1C1CC1 585101314 XKFQETULDHYJBN-OAHLLOKOSA-N 414.535 2.401 0 40 HEAB Cc1ccc(CC(=O)N2CCC3(CC2)C[C@H](NC(=O)c2cnn(C)c2)CCO3)cc1 585102381 DMAKRRAIIATKTB-HXUWFJFHSA-N 410.518 2.241 0 40 HEAB O=C(Nc1nc([C@@H]2CCCN2CC(=O)N2CCOCC2)cs1)c1ccccc1 585268801 UOVHRJGPXPQSCJ-KRWDZBQOSA-N 400.504 2.391 0 40 HEAB NC(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)c2cc(F)cc(F)c2)CCO1 585284752 VQBCYADFXHVUHS-HXUWFJFHSA-N 408.376 2.270 0 40 HEAB COc1ccccc1OCC(=O)N1C[C@@H]2CN(c3nc(C)nc4c3CCC4)C[C@H]2C1 1888899247 WXSQKNUMKSZYGR-IAGOWNOFSA-N 408.502 2.256 0 40 HEAB Cc1cc(NC(=O)COC(=O)[C@H]2CS[C@]3(c4ccc(F)cc4)CCC(=O)N23)no1 3379090 UXKJNERISRRKFU-KUHUBIRLSA-N 419.434 2.195 0 40 HEAB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl 3405292 HZUTWLGSAJTQMU-KRWDZBQOSA-N 424.906 2.104 0 40 HEAB COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(F)c4)nc32)c(OC)c1 4518775 DYXORVMEOOBIPE-UHFFFAOYSA-N 409.377 2.031 0 40 HEAB COc1cccc(CNc2nc(NCc3cccc(OC)c3)n(S(C)(=O)=O)n2)c1 4704911 BUWQGWGCVIXMST-UHFFFAOYSA-N 417.491 2.327 0 40 HEAB C[C@@H](OC(=O)c1cn(C)c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1 5261555 IGJXILNIHIMKIW-GFCCVEGCSA-N 401.444 2.010 0 40 HEAB COc1ccc(C(=O)NCc2ccccc2)cc1S(=O)(=O)NCc1ccccn1 6647366 XCRAYSDVABZQKG-UHFFFAOYSA-N 411.483 2.499 0 40 HEAB COC(=O)c1ccccc1NC(=O)C1=CC(c2ccc(C)cc2)=NS(=O)(=O)N1C 6800252 HMTAOXCHECGGCY-UHFFFAOYSA-N 413.455 2.284 0 40 HEAB O=S(=O)(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1cccs1 7054784 HQOSDLNWVHGWGX-UHFFFAOYSA-N 409.533 2.222 0 40 HEAB CCN1CCN(c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)CC1 7109271 BLIPMAVQRSTROG-UHFFFAOYSA-N 403.504 2.401 0 40 HEAB CCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2Cl)c(=O)n1C 8706164 WXGSLBMBBYFWHI-GFCCVEGCSA-N 400.870 2.375 0 40 HEAB Cc1cc(NC(=O)C(=O)N[C@H]2C[C@@H](C)CC(C)(C)C2)n(-c2nc(C)c(C)c(=O)[nH]2)n1 9038806 OOCQLAPPZZTZBW-ABAIWWIYSA-N 414.510 2.150 0 40 HEAB CN(CC(=O)OCC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1 9186300 WRKGXCMKHAITAH-UHFFFAOYSA-N 422.890 2.093 0 40 HEAB COc1ccc([C@@H](CNC(=O)CSc2nnnn2C2CC2)N2CCCCC2)cc1 13021567 FAQXUJIQRKWHMB-GOSISDBHSA-N 416.551 2.452 0 40 HEAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(S(C)(=O)=O)cc1 14185726 HSLGFWSOGFADGH-SFHVURJKSA-N 400.456 2.086 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Cl)cn3)CC2)c(C)c1 15417618 ZYVCRYKQXUQAIZ-UHFFFAOYSA-N 422.938 2.297 0 40 HEAB CCCNC(=O)CN1CCN(c2nc3c(Cl)c(C)nn3c3ccccc23)CC1 16737909 BQEKZCGCYBQRJG-UHFFFAOYSA-N 400.914 2.493 0 40 HEAB COc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3cccc(C(C)=O)c3)n2)cc1 16890825 WDBNXJXWIPBXNQ-UHFFFAOYSA-N 420.425 2.346 0 40 HEAB Cc1cccc(N2C[C@@H](c3cc(=O)[nH]c(NCCc4cnccn4)n3)CC2=O)c1C 19235584 KQEPDDQDNRAUBL-INIZCTEOSA-N 404.474 2.352 0 40 HEAB C[C@@H]1Oc2ccc(NC(=O)CN3C(=O)COc4c(Cl)cccc43)cc2NC1=O 19462167 ZELOFXDDJXIARB-JTQLQIEISA-N 401.806 2.424 0 40 HEAB CNc1nc([C@H]2CCCN(C)C2)nc2c1CN(C(=O)COc1ccc(F)cc1)CC2 19710312 RWOYWRVICKNUKY-HNNXBMFYSA-N 413.497 2.430 0 40 HEAB Cn1c(CN2CCOCC2)nnc1SCC(=O)c1ccc(Br)cc1 19852429 ZDQDWJBJKHHTHG-UHFFFAOYSA-N 411.325 2.385 0 40 HEAB Cn1c(=O)oc2cc(S(=O)(=O)NCCc3csc(-c4ccncc4)n3)ccc21 19942571 ZZJIIPPVVSWCLP-UHFFFAOYSA-N 416.484 2.171 0 40 HEAB COC(=O)c1oc2ccc(Br)cc2c1NC(=O)CN1CCN(C)CC1 20130802 YVYOZCCKZRUVNY-UHFFFAOYSA-N 410.268 2.168 0 40 HEAB COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)N(C)c3ccccc3)=C2)c1 20219948 SKNPKMWHOOFDDA-UHFFFAOYSA-N 415.471 2.230 0 40 HEAB C[C@@H]1C(=O)N(Cc2nnc3n(C)c(=O)c4ccccc4n23)C(=O)N1c1ccc(F)cc1 22026116 ZXJCLNYNPMELOI-GFCCVEGCSA-N 420.404 2.078 0 40 HEAB CCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 25499923 NFVLKFQKNKQLTN-UHFFFAOYSA-N 421.457 2.199 0 40 HEAB Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)CC2)c(C)c1 32643074 ZMNMFIFBXXZQAB-UHFFFAOYSA-N 414.531 2.005 0 40 HEAB C[C@H]1CCN(C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c2ccccc2S1 36619828 WAXNYINLDWCONB-KBPBESRZSA-N 421.544 2.069 0 40 HEAB C[C@H]1CN(Cc2ccc(C(=O)NCc3cccnc3-n3cncn3)cc2)C[C@H](C)O1 40108954 ZHWXJRBQHFVAKG-IRXDYDNUSA-N 406.490 2.202 0 40 HEAB COc1ccc(OC)c2c1CN(C[C@H](O)COc1cccc(C(C)=O)c1)C[C@H]2O 40120259 VKHDSJUQOZRMLQ-QFBILLFUSA-N 401.459 2.195 0 40 HEAB C[C@H](NC(=O)c1ccco1)C(=O)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 40122025 AUMGMCGBYLHYAD-ZDUSSCGKSA-N 423.391 2.401 0 40 HEAB Cc1cc(C(=O)O)c(O)c(S(=O)(=O)Nc2ccccc2Sc2nncn2C)c1 48310824 PBDVPTXVNMTBLQ-UHFFFAOYSA-N 420.472 2.479 0 40 HEAB COC(=O)c1ccc(OC[C@@H](O)Cn2cc(C)n(-c3ccc(C(C)=O)cc3)c2=O)cc1 60379101 JMSXTAUYZHGMAO-FQEVSTJZSA-N 424.453 2.377 0 40 HEAB COc1ccc2c(c1)O[C@@]1(C[C@H]3CC[C@@H]1C[C@@H]3C(=O)N1CCC[C@H](CO)C1)NC2=O 72339271 IRPMZNGKUFHNRT-HGVKURKMSA-N 414.502 2.181 0 40 HEAB COc1cc(NC(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)cc(OC)c1 89423987 TWAILDIJNSZNKQ-LJQANCHMSA-N 422.441 2.287 0 40 HEAB CC(C)[C@@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)N1CCOCC1 95472197 IUXGGMQQGGGHPK-GOSISDBHSA-N 408.930 2.055 0 40 HEAB CS(=O)(=O)N1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncccn1)CC2 96144927 BAGNVLBSAABGSJ-UHFFFAOYSA-N 424.530 2.111 0 40 HEAB COc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O 102999837 DGKZWYXIRUIDEG-BETUJISGSA-N 408.838 2.006 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)OCCO3)ccc1OC 222698478 ATKYTCLDOCKTSN-CYBMUJFWSA-N 420.487 2.256 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCOc1ccccc1Cl)c1cccc(F)c1 223835008 WYIKOZBSFCSBOG-UHFFFAOYSA-N 400.859 2.440 0 40 HEAB Cn1cc(CNC(=O)C[C@@H]2NC(=O)N(CCc3cccc(F)c3)C2=O)c2ccccc21 226847911 WEKYJSTZBTTXGA-IBGZPJMESA-N 422.460 2.487 0 40 HEAB Cc1cccc(S(=O)(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(N)=O)C2)c1 257300953 RWIUCEWSFHWQGE-KXBFYZLASA-N 406.479 2.468 0 40 HEAB COc1cccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 260826480 BKOFTJWKDDYRTN-CQSZACIVSA-N 420.487 2.110 0 40 HEAB C[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)N(c1ccccc1)S(C)(=O)=O 260842910 YWGIZROYVLHTAN-CABCVRRESA-N 404.488 2.490 0 40 HEAB Cn1cc(CN2C[C@H](c3cccnc3)[C@@]3(C2)OCCN(Cc2ccsc2)C3=O)cn1 306129744 ILNYPYIGQQHAJV-IFMALSPDSA-N 423.542 2.274 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc3ccccc3c2)CC1 408591496 JFEDOQOLHPZAGA-OAHLLOKOSA-N 418.515 2.308 0 40 HEAB COC1(c2nc(-c3cnccn3)no2)CCN([C@@H](C)C(=O)Nc2ccccc2)CC1 583615945 UCCYQGOEOKAYOZ-HNNXBMFYSA-N 408.462 2.491 0 40 HEAB O=C(C1CC1)N1CC2(C1)OC(=O)N1CCN(Cc3ccc(C(F)(F)F)cc3)C[C@H]12 1549162427 QBGHFPQYRVOUSS-INIZCTEOSA-N 409.408 2.333 0 40 HEAB O=C(CCCn1c(O)nnc1O)NCc1cccc(NC(=O)c2ccc(F)cc2)c1 1625227335 VQYBTTLHUNXQMT-UHFFFAOYSA-N 413.409 2.177 0 40 HEAB CC(C)C[C@@H](NC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccco1)C(=O)O 2949545 HJCORYKWVGYNRM-KQGZCTBQSA-N 414.414 2.395 0 40 HEAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)NC(=O)NCc2ccco2)C1=O 3516688 BQDDVEHEEJMZJK-JOCHJYFZSA-N 420.425 2.226 0 40 HEAB COc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1 3598334 CRTKXQZNFVBCMJ-UHFFFAOYSA-N 424.906 2.300 0 40 HEAB Cn1c(=O)c2c(SCCN3CCCCC3)nc(C3CCCC3)nc2n(C)c1=O 4341263 IPFHFONPFXMDJY-UHFFFAOYSA-N 403.552 2.263 0 40 HEAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)CCC3=O)c2)c(OC)c1 4352092 VDSSKUZZTVODDD-UHFFFAOYSA-N 412.398 2.153 0 40 HEAB Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(C)cc(C)c3)CC2=O)cc1 8038442 RCICFIDINVCZGW-GOSISDBHSA-N 423.469 2.287 0 40 HEAB Cn1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c2ccccc21 8139330 ABVGLWSEJUIDKJ-UHFFFAOYSA-N 401.463 2.464 0 40 HEAB Cc1nnc(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)n1C1CC1 8248921 DONDJOZIHRLOJP-QGZVFWFLSA-N 420.560 2.229 0 40 HEAB Cc1nn(S(=O)(=O)c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCC[C@H](C)C1 8754898 MQNVMOWEDAYTPX-LBPRGKRZSA-N 415.512 2.297 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3ccc(O)cc3)C2)cc1 9418892 WBBAHCHWEDTYSE-KRWDZBQOSA-N 418.515 2.160 0 40 HEAB O=C(O)[C@H]1CCCN1S(=O)(=O)c1cc(Br)ccc1Br 11851835 VACHCVAPPILYEF-SECBINFHSA-N 413.087 2.449 0 40 HEAB Cc1nc(C2CCN(C(=O)CCN3C(=O)NC(C)(C)C3=O)CC2)c2sccn12 12087539 RSNPUUQVNMVZFZ-UHFFFAOYSA-N 403.508 2.131 0 40 HEAB CS(=O)(=O)c1cccnc1[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1 12132509 TWJKRLVUEDTRGY-OAHLLOKOSA-N 402.472 2.276 0 40 HEAB Cc1ccc2c(CC(=O)N(CCN(C)C)[C@H]3CCS(=O)(=O)C3)c(C)[nH]c2c1C 12360884 VCQYNRSZGUQGKU-KRWDZBQOSA-N 405.564 2.213 0 40 HEAB O=C(COC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O)NC(=O)Nc1ccc2c(c1)OCCO2 13095576 XKEFKLLRGSBDIU-PBWFPOADSA-N 416.430 2.045 0 40 HEAB O=C(NCc1ccc(Cl)cc1)[C@@H]1Cc2[nH]cnc2CN1Cc1ccc(CO)o1 15676385 DMUAJUCGDBVAGP-IBGZPJMESA-N 400.866 2.392 0 40 HEAB biogenic,in-vitro NS(=O)(=O)c1ccc(OCCOC(=O)c2cccnc2SC(F)F)cc1 16694725 FERDCBQMQVLHHW-UHFFFAOYSA-N 404.416 2.280 0 40 HEAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@H]3CCOc4ccccc43)C2=O)cc1 19313579 IMSSZGZZXJSDTJ-HTAPYJJXSA-N 409.442 2.102 0 40 HEAB COC(=O)Cn1cc(CN2CCc3nc(N4CCCC4)[nH]c(=O)c3C2)c2ccccc21 19592512 GUOAOGRNSOFPGD-UHFFFAOYSA-N 421.501 2.056 0 40 HEAB Cn1c(C(F)(F)F)nc2cc(NC(=O)c3cnn4cc(CCO)cnc34)ccc21 19661270 VXZJZHNUPBZKBP-UHFFFAOYSA-N 404.352 2.422 0 40 HEAB Cc1cc(C)n(-c2ccc(NCCNS(=O)(=O)c3cccc(Cl)c3)nn2)n1 19924148 FLUSYBUAUVUHCQ-UHFFFAOYSA-N 406.899 2.323 0 40 HEAB O=C(NC1CCCCC1)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1 21150427 MKWCSNMUFUVHAZ-UHFFFAOYSA-N 403.918 2.476 0 40 HEAB CC(C)N(Cc1ccccc1)C(=O)COC(=O)Cc1nn(C)c(=O)c2ccccc12 22498018 XDPLCGSGZRXCKL-UHFFFAOYSA-N 407.470 2.456 0 40 HEAB COCCn1c(C)cc(O)c([C@H](c2ccc(Cl)cc2)N2CCN(C)CC2)c1=O 22697668 UYUIVWRHAWQPIZ-FQEVSTJZSA-N 405.926 2.499 0 40 HEAB CCOc1ccc(C(=O)N[C@H](C(=O)NC[C@H]2CN(CC(C)C)CCO2)C(C)C)cc1 23240064 HPYULEWSFNSJGW-SFTDATJTSA-N 419.566 2.313 0 40 HEAB COc1cc(CCNC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)ccc1OC(F)F 24379898 BOSHVGLVBPSXHY-ZIAGYGMSSA-N 410.417 2.131 0 40 HEAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)NCc1cccnc1N1CCOCC1 26386062 USTCVBGANUGIPD-QGZVFWFLSA-N 421.505 2.402 0 40 HEAB CN(CC(=O)NCc1ccnc(N2CCCC2)c1)S(=O)(=O)c1ccc(Cl)cc1 30012186 RCQVIQPYANOMQD-UHFFFAOYSA-N 422.938 2.272 0 40 HEAB COC(=O)c1ccc(CS(=O)(=O)NCc2ccc(OC)c(OC)c2OC)cc1 30847546 PLTWAAZAPVPWKU-UHFFFAOYSA-N 409.460 2.119 0 40 HEAB C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)C(=O)NCCc1c[nH]c2ccccc12 32124307 WXILLNSUHSSQCV-FUHWJXTLSA-N 418.497 2.384 0 40 HEAB biogenic CS(=O)(=O)N1CCC(NS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CC1 32771440 CTEXMQMYXSTHAM-UHFFFAOYSA-N 420.862 2.061 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(Cn2ccccc2=O)o1 32899691 HAWBWUHOAQNJMQ-UHFFFAOYSA-N 415.471 2.301 0 40 HEAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(S(C)(=O)=O)CC1 32905021 YPENWVNGSWTQLD-LLVKDONJSA-N 404.414 2.394 0 40 HEAB NC(=O)c1cc(NC(=O)c2sccc2S(=O)(=O)N2CCCCC2)ccc1F 33064884 ZODMYTLQBHKFKB-UHFFFAOYSA-N 411.480 2.413 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N1CCCCCC1 36383522 NOZAIMYVSVRPHG-UHFFFAOYSA-N 405.973 2.110 0 40 HEAB O=C(COc1ccccc1/C=c1\sc2ncnn2c1=O)Nc1ccc(Cl)cc1 47154576 WGYQJKNJDWZDGT-SXGWCWSVSA-N 412.858 2.370 0 40 HEAB O=C([C@H]1CCN(c2ccccc2Br)C1=O)N1CCN(CC2CC2)CC1 55673916 NQTLWJWSSSAQQO-OAHLLOKOSA-N 406.324 2.356 0 40 HEAB COCCCNC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21 57473047 LCLLFLKNGPEMRV-UHFFFAOYSA-N 415.877 2.018 0 40 HEAB COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)NCc3ccoc3)cc2)C1 62580501 SYBATXCLYUVNHX-OAHLLOKOSA-N 421.475 2.175 0 40 HEAB O=C(NCc1cc(Br)c2c(c1)OCO2)[C@H]1CCCN(C(=O)C2CC2)C1 63835155 HEQTULQOXONLSN-ZDUSSCGKSA-N 409.280 2.443 0 40 HEAB COc1ccccc1CNC(=O)[C@@H](C)NC(=O)N1CCN(c2ccc(F)cc2)CC1 71328957 CWQZDZZFIJBRTB-MRXNPFEDSA-N 414.481 2.371 0 40 HEAB C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)Nc1cnn(-c2ccncc2)c1 78974966 HHYRRXDBCNQYEF-CYBMUJFWSA-N 400.464 2.140 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN([C@H](C(N)=O)c3ccc(Cl)cc3)CC2)s1 95348608 KCELIRGRYHXZGD-INIZCTEOSA-N 413.952 2.243 0 40 HEAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)NC2(CC(N)=O)CCC2)cc1 95409731 OFHYVJBSYFZLOQ-IYBDPMFKSA-N 401.507 2.383 0 40 HEAB COc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)cc1 101387147 VFVUSHZNFRDCSW-SJORKVTESA-N 413.821 2.281 0 40 HEAB C[C@H]1CCCN(C[C@H](C)NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)C1 108481291 VGRXGSNZUWUERF-STQMWFEESA-N 408.973 2.142 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCSC1CCCC1)c1ccc2c(c1)OCCO2 223672225 UKHPGENRKPBMNP-UHFFFAOYSA-N 414.549 2.016 0 40 HEAB O=C(c1cc(N2CCOCC2)on1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 224081962 IKBUXJPTULFFTP-UHFFFAOYSA-N 410.396 2.492 0 40 HEAB COc1ccccc1OCCNS(=O)(=O)c1ccc(OC)c(C(=O)NC(C)C)c1 224225627 FNJURTBVUNJTKQ-UHFFFAOYSA-N 422.503 2.199 0 40 HEAB Cc1ccc(OCCNC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1 224812214 HODMZKAAJHNLAC-INIZCTEOSA-N 406.504 2.353 0 40 HEAB COCCCNC(=S)Nc1nc(N2CCOCC2)cc(N2C[C@@H](C)C[C@H](C)C2)n1 225900823 YZRRXLRQYIFASB-HOTGVXAUSA-N 422.599 2.118 0 40 HEAB CC(C)C[C@H]1CN(C(=O)c2ccc(=O)n(CC(N)=O)c2)CC[C@H]1Nc1ccccc1 257213167 CGKWDAIMHGDOMO-AZUAARDMSA-N 410.518 2.323 0 40 HEAB Cc1ccnn1CCC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(N)=O)C1 257265906 MAVSHOASWMPNFG-YJBOKZPZSA-N 404.898 2.407 0 40 HEAB CN(CC1(O)CCN(c2ccnc3ccncc23)CC1)C(=O)c1ccc(CN)cc1 257323111 WIULQKJQLULMRX-UHFFFAOYSA-N 405.502 2.192 0 40 HEAB O=C(CSc1nc2ccccc2s1)N[C@@H]1CCN(c2ccc3nncn3n2)C1 390832042 WTLPIXHLAWDOOF-GFCCVEGCSA-N 411.516 2.221 0 40 HEAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccccc2F)cc1)C(=O)N1CCOCC1 408612111 YLNKTPKQCHGFHO-CQSZACIVSA-N 408.451 2.253 0 40 HEAB Cc1cc(C)cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3cccc(C)c3)C2)c1 408650870 CFNPREXYUPCHGT-GOSISDBHSA-N 423.469 2.287 0 40 HEAB COc1cccc(CNC(=O)c2ccccc2NC(=O)C(=O)NCc2ccco2)c1 408709993 KNQGKCGESDDEPO-UHFFFAOYSA-N 407.426 2.473 0 40 HEAB CCN(CC)CCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)cc1 575425594 TYYBGEYNCHYUPP-MRXNPFEDSA-N 423.000 2.250 0 40 HEAB Cc1ccccc1S(=O)(=O)N1CCC2(CC1)CO[C@H](CN1CCC[C@@H](O)C1)C2 585104237 OPOZQYYXYAMFBD-MOPGFXCFSA-N 408.564 2.012 0 40 HEAB O=c1ccc(-n2cncn2)nn1CC1CCN(c2ccc(C(F)(F)F)cn2)CC1 585500277 DUDUDQYBUIEHCP-UHFFFAOYSA-N 405.384 2.154 0 40 HEAB O=C(c1cnc(Cl)cc1Cl)N1CCn2c(nc(CN3CCCC3)cc2=O)C1 1565555252 DBXATWQLOWHWEG-UHFFFAOYSA-N 408.289 2.197 0 40 HEAB Cc1cc(C)n(-c2cc(OCC3CCN(C(=O)c4ccnc(O)c4)CC3)ncn2)n1 1775974826 SFWSMIUFVRBPCJ-UHFFFAOYSA-N 408.462 2.311 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(N(c3ccncn3)C3CC3)CC2)cc1 1775975269 FIIFRJKSERJZET-UHFFFAOYSA-N 415.519 2.257 0 40 HEAB Cc1cc(N2CCN(c3cc(C(F)(F)F)ccn3)CC2)nc(N2CCOCC2)n1 1888853568 FUHLMCSZQKSHHV-UHFFFAOYSA-N 408.428 2.362 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)c2cc3c(=O)n4ccccc4nc3n2C)n1 2917178 OLIZFGAJEHCLNY-UHFFFAOYSA-N 411.443 2.001 0 40 HEAB COc1ccccc1N1CCN(C(=O)N[C@H]2CC(=O)N(c3ccc(F)cc3)C2)CC1 4272669 JCAPUOFRIXJSND-KRWDZBQOSA-N 412.465 2.471 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccccc4Cl)[C@H]3C2=O)cc1 4483253 PBRPZRCEQYDGFR-IAGOWNOFSA-N 413.821 2.281 0 40 HEAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccccc2)N2N=CC=C[C@H]32)cc1 4856121 JXHXEYNYNALUNC-WTGUMLROSA-N 401.422 2.292 0 40 HEAB O=C(CSc1nn(-c2ccccc2)c(=S)s1)N[C@H]1CCS(=O)(=O)C1 4892946 YNVMNQKNGDPNDN-JTQLQIEISA-N 401.560 2.059 0 40 HEAB CCOc1cc2c(cc1/C=C1/SC(=O)N(CC(=O)N3CCCC3)C1=O)OCO2 5007010 FZFALRHHATYSDZ-LZYBPNLTSA-N 404.444 2.473 0 40 HEAB NC(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1 6549271 HGUHPYRVVKYASG-UHFFFAOYSA-N 407.220 2.109 0 40 HEAB Cc1ccccc1OCC(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 7061957 ATKFAWJYLGDGRF-UHFFFAOYSA-N 408.451 2.173 0 40 HEAB Cc1ccnc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)n1 7063677 WCIQFHDUERAEST-UHFFFAOYSA-N 401.426 2.219 0 40 HEAB COc1ccc(C)cc1NC(=O)CCNS(=O)(=O)c1ccc(NC(C)=O)cc1 8316054 LBYNCWXPZFPSDB-UHFFFAOYSA-N 405.476 2.269 0 40 HEAB O=C(CN1CCC[C@@H]1c1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1 8319959 SZQMUXRNDSLWLD-GOSISDBHSA-N 419.572 2.418 0 40 HEAB Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccccc3)nnc1n2CCCc1ccccc1 10967350 KYEVJDAHCHMNSD-UHFFFAOYSA-N 400.442 2.371 0 40 HEAB CCc1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)cc1 11858331 BNPPOTJLMMIPRQ-UHFFFAOYSA-N 424.500 2.125 0 40 HEAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1 11904497 RXEZPUJGEYPQFY-UHFFFAOYSA-N 418.855 2.346 0 40 HEAB Nc1cc(-c2cccs2)nn(CC(=O)N2CCN(c3ccccc3F)CC2)c1=O 12118012 XFOQARVANXJSSS-UHFFFAOYSA-N 413.478 2.042 0 40 HEAB C/C(=C1/C(=O)NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C1=O)N(C)C 12338642 DBNJKEQMPRYWHL-DHZHZOJOSA-N 419.791 2.080 0 40 HEAB CC(=O)N1Cc2cc(C)ccc2O[C@@]2(CCCN(C(=O)[C@H](C)Cn3cncn3)C2)C1 12365376 CNXWVELAKQUPBO-VGOFRKELSA-N 411.506 2.025 0 40 HEAB COc1ccc(OC)c2[nH]c(SCC(=O)NCc3ccc4[nH]c(=O)[nH]c4c3)nc12 12420203 GGYVNDFQEKPZRK-UHFFFAOYSA-N 413.459 2.158 0 40 HEAB COc1ccc(NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)c(OC)c1 13689411 PWTNOSZXHSDKHN-ZDUSSCGKSA-N 419.503 2.391 0 40 HEAB NC(=O)C1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)CC1 18209813 AZJYNEIYCBNRIT-BXUZGUMPSA-N 411.384 2.474 0 40 HEAB Cc1cn(CC(=O)N[C@H](Cc2c[nH]c3ccccc23)c2cc(N(C)C)nc(C)n2)nn1 19238771 YNYAPGBZMDOVIH-LJQANCHMSA-N 418.505 2.332 0 40 HEAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@H]3CCOc4ccccc43)C2=O)cc1 19313581 IMSSZGZZXJSDTJ-JTSKRJEESA-N 409.442 2.102 0 40 HEAB S=C(NCCN1CCOCC1)Nc1cccc(-c2nnc3n2CCCCC3)c1 21841959 NCXDSDZRLDINGI-UHFFFAOYSA-N 400.552 2.290 0 40 HEAB COc1ccc(N2C[C@H](NC(=O)N3CCN(Cc4ccccc4)CC3)CC2=O)cc1 22808053 WXRQTQBDGLLUDY-LJQANCHMSA-N 408.502 2.328 0 40 HEAB COCCNC(=O)Cn1nc2c(c1NC(=O)c1c(F)cccc1Cl)CSC2 23138995 HVLZRFMHMPIDAL-UHFFFAOYSA-N 412.874 2.437 0 40 HEAB Cc1ccc(OCCN(C)C(=O)CCCNC2=NS(=O)(=O)c3ccccc32)cc1 24389087 KVJMXLLGGFKFDY-UHFFFAOYSA-N 415.515 2.351 0 40 HEAB O=C(COCc1nc2ccccc2s1)NC[C@@]1(N2CCOCC2)CCSC1 31939841 NBXREIBYQRJIIM-IBGZPJMESA-N 407.561 2.137 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 32106673 LQZXDWYEBGGCGS-CYBMUJFWSA-N 401.850 2.456 0 40 HEAB O=C1CNC(=O)N1c1cccc(NS(=O)(=O)c2ccccc2Br)c1 32598942 UTRJNHMXZYZRGQ-UHFFFAOYSA-N 410.249 2.306 0 40 HEAB CCOc1ccc(NC(=O)c2ccccc2S(=O)(=O)N2CCOCC2)cc1OC 32701661 BVNZJHACQDAABX-UHFFFAOYSA-N 420.487 2.367 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2Cn1nnc(-c2ccc(F)cc2)n1 32803788 ZJWJXSQPDRLNSX-UHFFFAOYSA-N 416.482 2.140 0 40 HEAB O=C(CN1CCN(S(=O)(=O)C2=Cc3ccccc3CC2)CC1)N1CCCCCC1 36384147 PFBSJKFODXOEHL-UHFFFAOYSA-N 417.575 2.324 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc2c(c1)CCC2 36398747 DWZYJNLBVXYHEE-UHFFFAOYSA-N 405.545 2.182 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)cc1 38682309 COGDFEBXOVKERH-UHFFFAOYSA-N 413.499 2.415 0 40 HEAB CN(C)C(=O)c1ccc(NC(=O)[C@H]2CS[C@@H](Cc3ccccc3F)C(=O)N2)cc1 40057523 AXZFTNCKQNEWRI-MSOLQXFVSA-N 415.490 2.309 0 40 HEAB COCCCC(=O)N(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 40128923 SSIDSYUXDQFYJU-UHFFFAOYSA-N 422.485 2.127 0 40 HEAB O=c1c2c(-c3cccc(Cl)c3)n3ncnc3nc2ccn1CCCN1CCOCC1 40397985 SCIKNIAHIPUMBR-UHFFFAOYSA-N 424.892 2.482 0 40 HEAB Cc1ccc(Cn2nc3ccc(S(=O)(=O)N4CCCCC4)cn3c2=O)cc1C 49407882 ZZOJUDXOYDVUHW-UHFFFAOYSA-N 400.504 2.336 0 40 HEAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NC(C)(C)C)c2=O)c1 57426871 BHBYRAHCLZADBT-UHFFFAOYSA-N 401.488 2.196 0 40 HEAB CCCn1c(N)c(C(=O)CN(C)C(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O 58167720 JHSOPARWYZPCNJ-UHFFFAOYSA-N 406.486 2.433 0 40 HEAB O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)N1C[C@H](N2CCCC2)[C@H](O)C1 72306037 PZYLWCRGURBKTI-RBUKOAKNSA-N 407.536 2.076 0 40 HEAB O=C(COC(=O)c1ccc(Br)c(O)c1)NC(=O)NCc1cccs1 95972812 AYSXGZNWNFLRRE-UHFFFAOYSA-N 413.249 2.399 0 40 HEAB O=C(c1ccccc1)N1CCC[C@@H](S(=O)(=O)N2CCC(n3cccn3)CC2)C1 96000078 GOKCDAJDCVGIAI-LJQANCHMSA-N 402.520 2.155 0 40 HEAB CCN1CC[C@]2(CN(C(=O)N(C)C)CC23CCN(C(=O)c2ccsc2)CC3)C1=O 96036588 SFPWNLLDOJKXEZ-NRFANRHFSA-N 418.563 2.206 0 40 HEAB CC(C)c1ccc(S(=O)(=O)N2CCC3(CC2)C[C@@H](N2CCN(C)CC2)CO3)cc1 96220844 LRSJEZCPBLQORY-HXUWFJFHSA-N 421.607 2.370 0 40 HEAB Cc1ccc(CN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(C)(=O)=O)cc1 223252926 AEYUDVXOGIJRCG-UHFFFAOYSA-N 419.522 2.245 0 40 HEAB COc1ccc(OCCNC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 223690939 KMLHCTIYTXBBRL-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB COc1ccc(OC)c([C@H](C)NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1 223749038 HEKBBFFTPQJDCT-ZDUSSCGKSA-N 418.471 2.116 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccccc1 224576386 ILFDJORURIEXHT-UHFFFAOYSA-N 404.488 2.287 0 40 HEAB CC1(C)Cc2cccc(OCC(=O)N[C@@H]3C[C@@H]4C(=O)Nc5ccccc5N4C3)c2O1 225628089 NHZGWNYPOYQRPD-CRAIPNDOSA-N 407.470 2.495 0 40 HEAB O=C(NCCN1Cc2cc(Cl)ccc2OCC1=O)c1cnn(-c2ccccc2)n1 225771619 GOLBLBPMRVBHMB-UHFFFAOYSA-N 411.849 2.072 0 40 HEAB Cc1cc(CN2CCC[C@@]3(CN(Cc4ccnn4C)CC(F)(F)C3)C2=O)n(C)n1 306131825 KQJLLMXEZNBUQM-LJQANCHMSA-N 406.481 2.112 0 40 HEAB COCCCNC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 409382612 VGKBVOIREDKCMX-UHFFFAOYSA-N 406.504 2.184 0 40 HEAB Cc1cccn2cc(Cc3nc(-c4cccc([C@@]5(C)NC(=O)NC5=O)c4)no3)nc12 546364408 YSKUYSWUXSAMCH-OAQYLSRUSA-N 402.414 2.338 0 40 HEAB COc1ccc(CNC(=O)CN2CCC(O)(COc3ccccc3F)CC2)cc1 585274604 XMWMFIIUDSNJMA-UHFFFAOYSA-N 402.466 2.356 0 40 HEAB CCO[C@H]1C[C@@H](N(C)C(=O)COCC(=O)N(C)[C@H]2C[C@@H](OCC)C2(C)C)C1(C)C 607075486 QPIFCBSIWJKSPV-FZDBZEDMSA-N 412.571 2.327 0 40 HEAB Cc1ccsc1S(=O)(=O)N1C[C@@H]2CN(C(=O)c3ccccc3)CCO[C@@H]2C1 1260064209 IGSDBFLIVRVGBM-DLBZAZTESA-N 406.529 2.218 0 40 HEAB Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(C)c1 804454 XIEKSQZXNHRIGY-CYBMUJFWSA-N 415.519 2.015 0 40 HEAB biogenic CCc1ccc(-n2c(O)c([C@@H]3OC(=O)c4c3ccc(OC)c4OC)c(=O)[nH]c2=O)cc1 2144758 WKDIUKSBTUUMNA-QGZVFWFLSA-N 424.409 2.071 0 40 HEAB biogenic CS(=O)(=O)N1CCC(C(=O)Nc2cnn(Cc3ccc(F)cc3Cl)c2)CC1 2805202 RMUXIQUTLRWQRN-UHFFFAOYSA-N 414.890 2.334 0 40 HEAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NC(C)(C)C)c2ccccc21 4272492 OOCQGUUBWXBBRA-UHFFFAOYSA-N 407.536 2.198 0 40 HEAB COCCNC(=O)CN(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(C)cc1C 4411634 NSZNQXMRSVHZCN-UHFFFAOYSA-N 416.478 2.114 0 40 HEAB COc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)CC1=O 5193294 AWPCWJXVCIPSBY-INIZCTEOSA-N 410.426 2.433 0 40 HEAB COc1ccc(C)cc1-n1c(=O)c2ccccc2n2c(S[C@H](C)C(N)=O)nnc12 5280943 OHMRFIPXQDXOPQ-GFCCVEGCSA-N 409.471 2.316 0 40 HEAB COc1cc(NC(=O)COC(=O)C[C@@H](NC(C)=O)c2ccccc2)cc(OC)c1 6079142 QVDFOZFWNKXHPN-LJQANCHMSA-N 400.431 2.453 0 40 HEAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)NCc1ccco1 7073206 LORXWRGJLZONTF-UHFFFAOYSA-N 413.503 2.165 0 40 HEAB CCOc1ccccc1N(CC(=O)OC)S(=O)(=O)c1ccc(NC(C)=O)cc1 8729446 NHFOOUMPJYVGGZ-UHFFFAOYSA-N 406.460 2.412 0 40 HEAB O=C(NC[C@H](c1ccsc1)N1CCCC1)C(=O)Nc1ccc2c(c1)OCCO2 8864233 XGXVAJJFYBUXKB-MRXNPFEDSA-N 401.488 2.411 0 40 HEAB CCOC(=O)CSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)s1 8908921 ZAUFAUQAUULBCJ-JTQLQIEISA-N 424.479 2.324 0 40 HEAB COc1cc(C(=O)NCCNC(=O)c2ccc3ccccc3n2)cc(OC)c1OC 9575279 RVMBGTQAQSIJEF-UHFFFAOYSA-N 409.442 2.420 0 40 HEAB O=C(CN1C(=O)N[C@H](CCc2ccccc2)C1=O)Nc1ccc2c(c1)OCCCO2 9913552 MSZUZIWBMMPNOI-QGZVFWFLSA-N 409.442 2.340 0 40 HEAB O=C(Nc1ccc(F)cc1)c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F 12031339 OBEGELYJQSZLQE-AWEZNQCLSA-N 415.439 2.178 0 40 HEAB C[C@H](NC(=O)CN(C)S(=O)(=O)c1cccs1)c1ccc(-n2ccnc2)cc1 12540618 ADILKEMRBORCSD-AWEZNQCLSA-N 404.517 2.432 0 40 HEAB COc1ccc(Br)cc1S(=O)(=O)Nc1cccc(-c2nnnn2C)c1 12651312 FQBAMKOIBJESDJ-UHFFFAOYSA-N 424.280 2.449 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(-n3cccn3)nc2)c1 12736934 GZUPTNUYXAXLNB-UHFFFAOYSA-N 415.475 2.256 0 40 HEAB CCOc1ccc(NC(=O)CN(C)S(=O)(=O)N2CCC(C)CC2)cc1OCC 12757405 NLCGHYSMOWJYGZ-UHFFFAOYSA-N 413.540 2.331 0 40 HEAB CC(=O)Nc1ccc2cnn(CC3(O)CCN(C(=O)CCc4cccnc4)CC3)c2c1 19022775 BTQLXZAERCEJFA-UHFFFAOYSA-N 421.501 2.376 0 40 HEAB COc1ccc(CCNC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)cc1OC 20236684 UKUSEXOMHCIHIA-UHFFFAOYSA-N 406.504 2.137 0 40 HEAB COc1cc(NC(=O)Cn2ccn(-c3cccc(Cl)c3)c(=O)c2=O)cc(OC)c1 20488859 RWHRGPFDKGIDGY-UHFFFAOYSA-N 415.833 2.309 0 40 HEAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 20493342 PDXWVWRGRNJKGL-AWEZNQCLSA-N 420.487 2.457 0 40 HEAB CCc1ccccc1N1C[C@@H](C(=O)Nc2ccc(N3CCN(C)CC3)nc2)CC1=O 22509229 GKICOBVEZQGEEJ-SFHVURJKSA-N 407.518 2.387 0 40 HEAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 23995284 YYZDLEHEVUOCDA-CQSZACIVSA-N 423.922 2.248 0 40 HEAB C[C@@H](C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1)n1c(=O)oc2ccccc21 24260188 RGIGOPGSIZIXHG-HNNXBMFYSA-N 424.457 2.065 0 40 HEAB COc1ccc(Nc2nnc(SCc3ccc(OC)c(OC)c3)n(N)c2=O)cc1 28535882 MULCRMCSFPFYRM-UHFFFAOYSA-N 415.475 2.414 0 40 HEAB O=C(Cc1csc(COc2ccc(Cl)cc2)n1)N[C@@H]1CCS(=O)(=O)C1 31612714 VHHZHULKMGXFQY-GFCCVEGCSA-N 400.909 2.221 0 40 HEAB CC[C@H](C)N1CC(=O)N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21 31773813 HFWXPBMCRBRXHY-TUKIKUTGSA-N 401.326 2.062 0 40 HEAB CC(C)c1ccc(NC(=O)[C@@H](C)OC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1 32910497 PBHMXFVUDGRELZ-CQSZACIVSA-N 417.487 2.178 0 40 HEAB C[C@H](C(=O)NC1CCCCCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 35277924 VANSKINCBKMQKT-MRXNPFEDSA-N 411.543 2.360 0 40 HEAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1cccnc1Cl 38443444 KFSNXMRUGUZQBS-RIYZIHGNSA-N 420.922 2.292 0 40 HEAB CCCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc(O)cc1 40156139 WRJCJKRNSGENGJ-GOSISDBHSA-N 415.515 2.348 0 40 HEAB COCc1nn2c(CC(=O)OC)c(C(=O)OC)nnc2c1-c1cccc(Cl)c1 40385249 RDDUYPYSXQABPY-UHFFFAOYSA-N 404.810 2.093 0 40 HEAB O=C(NCCN1CCN(C(=O)c2ccsc2)CC1)c1cc(-c2cccs2)n[nH]1 44455003 AMMATJBYFQHAKL-UHFFFAOYSA-N 415.544 2.388 0 40 HEAB O=C(CN1CCC[C@H](c2cc(C(=O)NC3CCCC3)[nH]n2)C1)Nc1nccs1 72380606 IDHBTVIWPZBLAB-ZDUSSCGKSA-N 402.524 2.357 0 40 HEAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)NCC3(C)OCCO3)ccc2Cl)C1 89929827 XBOCPIRMMIXOPD-ZDUSSCGKSA-N 416.927 2.253 0 40 HEAB COc1cc(I)c(Cl)cc1C(=O)N(CC(N)=O)C(C)C 95948823 XSFCBLNFXKDKFK-UHFFFAOYSA-N 410.639 2.289 0 40 HEAB COCC(=O)N1CCC[C@H]1c1cc2nc(C3CCN(C(C)C)CC3)cc(O)n2n1 100213098 HXLUHYJCDSRGBP-SFHVURJKSA-N 401.511 2.333 0 40 HEAB COCCNC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 113941277 GJEDKPMWGPJDNT-UHFFFAOYSA-N 400.859 2.437 0 40 HEAB CCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C1 222611117 KTAMXUFSQGRIRR-GFCCVEGCSA-N 414.549 2.414 0 40 HEAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N(C)c1ccccc1 222795177 IHBFHSMNTKYNAB-UHFFFAOYSA-N 404.488 2.058 0 40 HEAB COC(=O)N1Cc2nnc(-c3cccnc3)n2C2(CCN(Cc3ccccn3)CC2)C1 306123063 ADSXIEZZBWGKKL-UHFFFAOYSA-N 419.489 2.308 0 40 HEAB Cn1cnc2c(N3CCC[C@H](COc4ncc(Br)cn4)C3)ncnc21 1775996240 GVSMNIIPCRDNJV-NSHDSACASA-N 404.272 2.211 0 40 HEAB CN1CCC(N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CC1 3328018 GHVFHEQECPVTGG-NRFANRHFSA-N 405.498 2.447 0 40 HEAB C[C@@H]1CCc2sc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2C1 3382271 UDCGPNQCCDCMPU-LLVKDONJSA-N 408.501 2.316 0 40 HEAB Cc1nc(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)c2c3c(sc2n1)CCCC3 3531151 KBGVNLOVZFYHGZ-LLVKDONJSA-N 411.574 2.274 0 40 HEAB Cc1cc(C)cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 3557177 ZYXITTJFOOTHIT-UHFFFAOYSA-N 416.499 2.221 0 40 HEAB COCCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1cc(C)ccc1C 4848290 XPCOLVSMNLEXCO-UHFFFAOYSA-N 412.490 2.213 0 40 HEAB NC(=O)c1ccccc1NC(=S)NC(=O)COc1ccc(Br)cc1 6548315 OOVVVDMFIVQEGJ-UHFFFAOYSA-N 408.277 2.440 0 40 HEAB COC(=O)CN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)cc2)c2ccccc21 6577146 BDHVYIYKWYEFKQ-LJQANCHMSA-N 418.243 2.429 0 40 HEAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1Cc1ccccc1 8404396 DIWGINVZAXLOCJ-LJQANCHMSA-N 414.527 2.043 0 40 HEAB Oc1nc2cc3c(cc2cc1[C@@H](c1nnnn1C[C@H]1CCCO1)N1CCCC1)OCO3 8681740 FZMLUBURPQWWJO-KUHUBIRLSA-N 424.461 2.020 0 40 HEAB O=S(=O)(NCc1nnnn1-c1ccc(F)c(F)c1)c1ccccc1C(F)(F)F 9571235 AWJXMYRFTGYXQR-UHFFFAOYSA-N 419.335 2.438 0 40 HEAB C[C@H]1Oc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc2NC1=O 9727832 QCARYYOPDOJBBH-OLZOCXBDSA-N 423.425 2.169 0 40 HEAB CCOC(=O)CSC(Nc1ccc(Cl)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9973803 GEUSBMLFJWLDNJ-UHFFFAOYSA-N 411.867 2.310 0 40 HEAB Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCNc1ccccc1Cl 10049562 HHHXUMMAXARPCE-UHFFFAOYSA-N 400.870 2.150 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 10543700 JOHFJPPGXVGUGR-UHFFFAOYSA-N 400.909 2.342 0 40 HEAB CCCc1ccc(NC(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)cc1 10906247 ZJAYBVSLHZFBCX-UHFFFAOYSA-N 403.504 2.224 0 40 HEAB Cc1cnc(NC(=O)[C@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2N3)s1 12086040 OGFGUMIFKWRJFM-RNODOKPDSA-N 413.503 2.343 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)N2CCC(c3nc(C)n4ccsc34)CC2)CC1 12087542 COEDJNWFQATLNC-UHFFFAOYSA-N 424.592 2.472 0 40 HEAB CC(=O)c1c(C)nn(CCC(=O)N2CCC[C@@]3(C2)NC(=O)c2ccccc2N3)c1C 12089293 ZJDQYUQJQBVBIR-QFIPXVFZSA-N 409.490 2.267 0 40 HEAB N[C@@H](Cc1ccccc1)C(=O)NC1CCN(C(=O)CCn2ccc3ccncc32)CC1 12144258 WWEPRQHALSSUED-NRFANRHFSA-N 419.529 2.104 0 40 HEAB CCOc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1 12347963 FBYKAPPRFABYRM-UHFFFAOYSA-N 411.487 2.072 0 40 HEAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCCN3CCOCC3)c2)cc1 12521076 BBKCARXVYDHTMU-UHFFFAOYSA-N 417.531 2.248 0 40 HEAB COC(=O)c1ccc(CN(C)C(=O)c2cc(S(=O)(=O)NC3CC3)ccc2C)cc1 12867807 YDWCGUQKWVTQEV-UHFFFAOYSA-N 416.499 2.495 0 40 HEAB Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@@H]3CCS(=O)(=O)C3)c(C)c12 13625102 QMAAHFBFPBYOSK-CYBMUJFWSA-N 403.456 2.310 0 40 HEAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NC2CC2)C1=O 15318329 QQCNVSSYEQTIAJ-HSZRJFAPSA-N 420.469 2.375 0 40 HEAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1sc2ncn(C)c(=O)c2c1C 15855839 NZRRDCFZQPQFMU-OAHLLOKOSA-N 424.482 2.299 0 40 HEAB COc1cccc(CN2CCN(C(=O)Cc3n[nH]c(=O)c4ccccc34)[C@@H](C)C2)c1 19575580 NTSJVYVZUOKQJY-INIZCTEOSA-N 406.486 2.207 0 40 HEAB COC[C@H](C)NC(=O)CN1CCC(c2ccc(-c3ccc(C(N)=O)cc3)cn2)CC1 19688013 AMZRZEGGUYYMSP-INIZCTEOSA-N 410.518 2.178 0 40 HEAB CNc1cc(C2CCNCC2)nc(CN(C)S(=O)(=O)c2cc(C)ccc2F)n1 19710056 LWKNVFAVGZNSGM-UHFFFAOYSA-N 407.515 2.254 0 40 HEAB Cc1ccc(CNC(=O)C(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)cc1 20744308 SRABVLGZDROXAH-UHFFFAOYSA-N 421.906 2.443 0 40 HEAB COC(=O)[C@H](CC(C)C)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc2c(c1)OCO2 20761535 FHIWAZQJPMPGNS-KXBFYZLASA-N 414.462 2.383 0 40 HEAB biogenic COC(=O)c1ccc(NC(=O)C(=O)NC[C@@H](c2cn(C)c3ccccc23)N(C)C)cc1 21698476 JMSJHSANRJGGPQ-FQEVSTJZSA-N 422.485 2.323 0 40 HEAB CCOC(=O)C1CCN(C(=O)CN(c2c(C)cc(C)cc2C)S(C)(=O)=O)CC1 22390230 XKUQATLUZDHASB-UHFFFAOYSA-N 410.536 2.180 0 40 HEAB COC(=O)C1(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)CCCCC1 22503827 VXESDFRRTCLZJD-UHFFFAOYSA-N 402.472 2.341 0 40 HEAB Cc1ccc(S(=O)(=O)N(CC(=O)c2ccccc2)C(=O)N2CCN(C)CC2)cc1 22996779 CPODUYKPCIWSHN-UHFFFAOYSA-N 415.515 2.236 0 40 HEAB O=C(CSc1nnnn1C1CCCC1)NCc1ccc(CN2CCOCC2)cc1 23761412 ZZFIFYRMLNXRON-UHFFFAOYSA-N 416.551 2.029 0 40 HEAB COc1ccccc1C(=O)N[C@H](CCSC)C(=O)NC1CCN(C2CC2)CC1 29090351 LNGAQRWEMDWYPM-GOSISDBHSA-N 405.564 2.290 0 40 HEAB COC(=O)c1cc(-c2csc(NC(=O)Cc3nn(C)c(=O)c4ccccc34)n2)c[nH]1 30986528 YNSFOFIOBJOGJN-UHFFFAOYSA-N 423.454 2.353 0 40 HEAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc2c(c1)CCO2 32795668 PNTRHWXNBAXBHE-QGZVFWFLSA-N 403.504 2.067 0 40 HEAB O=C(CCN1C(=O)COc2ccccc21)N1CCC[C@@H](c2nnc3ccccn23)C1 32830547 QICSONOLTKAAPU-MRXNPFEDSA-N 405.458 2.251 0 40 HEAB CC(C)c1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1 36357131 LNDJPXNHMOFAGF-LJQANCHMSA-N 415.515 2.328 0 40 HEAB O=C1/C(=C/NNS(=O)(=O)c2ccccc2)c2ccccc2C(=O)N1c1ccccn1 37868371 KBIKLUGXICRHIQ-NBVRZTHBSA-N 420.450 2.093 0 40 HEAB COc1ccccc1N1C(=O)C[C@H](N2CCN(c3ccc(C(C)=O)cc3)CC2)C1=O 38397187 DKKDBDZQMGHBLN-FQEVSTJZSA-N 407.470 2.352 0 40 HEAB O=C(Cn1nc(-c2ccccc2)ccc1=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1 40266608 JRCBXXRRHZLODA-LJQANCHMSA-N 421.478 2.254 0 40 HEAB COc1ccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc3nncn3n2)cc1CO 40287773 FTGXUPRTIVQMDM-AWEZNQCLSA-N 405.418 2.243 0 40 HEAB C[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C(=O)NCCc1c[nH]c2ccccc12 41098142 WXILLNSUHSSQCV-AEFFLSMTSA-N 418.497 2.384 0 40 HEAB biogenic O=C(NCCS(=O)(=O)Cc1ccccc1)NC[C@@H](c1ccco1)N1CCCC1 43167872 DQHLSWBCGRFSAX-SFHVURJKSA-N 405.520 2.331 0 40 HEAB Cc1cc(NC(=O)Cn2ncc3c(c2=O)N(C)C(=O)CS3)ccc1Br 49006572 VNLHRUBMEABMKY-UHFFFAOYSA-N 423.292 2.021 0 40 HEAB O=c1cc(Cn2nc3ccc(-c4ccc(Cl)cc4)nn3c2=O)nc2ccccn12 49399402 LHLADXCDOISUID-UHFFFAOYSA-N 404.817 2.268 0 40 HEAB COc1ccc(NC(=O)C(=O)N[C@H](c2ccccc2OC)c2nccn2C)c(OC)c1 58130168 FDNHCMNBUZCRIJ-LJQANCHMSA-N 424.457 2.290 0 40 HEAB COc1ccc(N([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2cccc(C(C)=O)c2)cc1 58377176 LQUNOEKGCGAWOO-QGZVFWFLSA-N 423.512 2.280 0 40 HEAB CC(C)(C)OC(=O)NC[C@H]1CCCC[C@@H]1NC(=O)c1ccc(OCC(N)=O)cc1 72297618 UYRLWDDYFPYXAH-WBVHZDCISA-N 405.495 2.364 0 40 HEAB COc1ccc(OCCc2cc([C@H]3CCN(C(=O)Cn4nc(C)nc4C)C3)n[nH]2)cc1 72371623 NVNMGKGWNJMDJF-KRWDZBQOSA-N 424.505 2.264 0 40 HEAB CCOC(=O)N1CCC(NC(=O)c2nnn(-c3ccc(C(F)(F)F)cc3)n2)CC1 77100392 YIBMRZJUABIRRG-UHFFFAOYSA-N 412.372 2.032 0 40 HEAB COc1ccc(C(=O)N2CC[C@@H]3CN(Cc4cccnc4)S(=O)(=O)[C@@H]3CC2)cc1 96145449 SFHJYKQTZDGFNX-UYAOXDASSA-N 415.515 2.157 0 40 HEAB O=C(NCc1ccncc1)[C@H]1C[C@@]2(CO1)CN(C(=O)c1cccnc1)c1ccccc12 96262940 PTYVJRUHUGMBKP-QPPBQGQZSA-N 414.465 2.480 0 40 HEAB CCCOC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102530164 SXDAVWHCZUUBKB-GHSJJHLASA-N 408.454 2.245 0 40 HEAB C[C@@H](CCc1ccco1)NC(=O)CCC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 104016806 BSFBQYMNFJWFFA-BZSNNMDCSA-N 411.502 2.305 0 40 HEAB CCOc1cccc(CNC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)c1 219444607 DOGJHYJTQAGZOD-UHFFFAOYSA-N 402.472 2.326 0 40 HEAB O=C(c1ccccc1F)N1CCC(O)(c2csc(CN3CCOCC3)n2)CC1 225468865 DULRQMMKMXECMX-UHFFFAOYSA-N 405.495 2.238 0 40 HEAB biogenic,in-vitro Cc1ccc(C(=O)N2CC[C@]3(COCc4cnc(NCc5cncn5C)nc43)C2)cc1 248021178 IBNNKJSGOPEUHL-HSZRJFAPSA-N 418.501 2.445 0 40 HEAB COc1ccc(N2C[C@H](C(=O)NCc3cc(-c4cccnc4)nn3C)CC2=O)cc1 253473724 XNNXYBRFNWEGKH-MRXNPFEDSA-N 405.458 2.160 0 40 HEAB Cc1nc(C)c(CC(=O)N2CCO[C@@H](c3cccc(Nc4ccccn4)n3)C2)c(O)n1 257205454 AZDGSRURUGOZRJ-GOSISDBHSA-N 420.473 2.475 0 40 HEAB O=C(CCCNc1ncccn1)NCc1cccc([C@@H]2NC(=O)N[C@H]3OCCC[C@H]32)c1 257267162 MGEWACRKNPWRCE-IHPCNDPISA-N 424.505 2.092 0 40 HEAB COc1ncccc1-c1ccc2c(c1)[C@H]1CN(Cc3cnn(C)c3)C[C@@H]1S2(=O)=O 306138647 SDMXYPBPLYPRSV-QUCCMNQESA-N 410.499 2.246 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3cccnc3)C2)cc1Cl 409393439 WPWMQTUHIZASAL-HNNXBMFYSA-N 423.922 2.461 0 40 HEAB C[C@@H]1c2nc(CC(=O)NCc3ccco3)cn2CCN1C(=O)[C@@H]1Cc2ccccc2O1 585098691 XEJMJXCYALCGLO-QRWLVFNGSA-N 420.469 2.242 0 40 HEAB COC(=O)C[C@@H](c1cnn(C(C)C)c1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604418820 HZBOQLKHESKWIP-KRWDZBQOSA-N 413.478 2.301 0 40 HEAB CC(=O)N1CCN2CC(=O)Nc3cc(-c4ccc(F)cc4F)ccc3OC[C@H]2C1 1772594561 LOBUYZXLGDPPDW-MRXNPFEDSA-N 401.413 2.495 0 40 HEAB Cc1nnc2ccc(N3CCC[C@@H](COc4ncc(Br)cn4)C3)nn12 1775996277 OCKXOGLOHWOXAK-GFCCVEGCSA-N 404.272 2.281 0 40 HEAB COc1ccc(-c2ncnc(N3CCN(C(=O)C4CCOCC4)CC3)c2F)cc1 1776008643 LRONZHUAWBPRSI-UHFFFAOYSA-N 400.454 2.367 0 40 HEAB CN1C[C@@H](C(=O)N2CCC(COc3ccc4nc(C(C)(C)C)cn4n3)CC2)CC1=O 1888863957 MBRGNDJAJAYHST-INIZCTEOSA-N 413.522 2.123 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)NC[C@@H](O)c2ccc(-c3ccsc3)s2)CC1 1889022087 PSPSZDGXRLHOKG-CQSZACIVSA-N 414.574 2.298 0 40 HEAB COc1ccc2c(=O)n(CC3CCN(c4nccn5c(C)nnc45)CC3)cnc2c1 1889227618 UPWCDAIVPJNHEJ-UHFFFAOYSA-N 405.462 2.068 0 40 HEAB COCCCN1CC[C@@H]2CN(S(=O)(=O)c3cc(OC)ccc3OC)C[C@@H]2CC1 2056224440 QMQHCXIEBGWQLY-CALCHBBNSA-N 412.552 2.073 0 40 HEAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCOCC2)cc1 654241 RUBWUGYCDCYJNB-UHFFFAOYSA-N 402.516 2.087 0 40 HEAB COc1cc(OC)cc(-n2c(COc3ccccc3)nnc2SCC(N)=O)c1 1328362 ZXKCDQIHQBWZAU-UHFFFAOYSA-N 400.460 2.441 0 40 HEAB COC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1 1330196 JZJYVUCMGGWJGU-UHFFFAOYSA-N 411.505 2.422 0 40 HEAB CS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)c1 4585672 BQHPTBZQTAKCPE-UHFFFAOYSA-N 401.400 2.164 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)cc1 5347545 BAGPJBRAHXPSKL-UHFFFAOYSA-N 406.847 2.066 0 40 HEAB CC[C@H]1CN(S(=O)(=O)c2c(C)noc2C)CC[C@H]1CC(=O)NCc1cccnc1 5399173 OPXYDVIJCQKDAU-ROUUACIJSA-N 420.535 2.430 0 40 HEAB biogenic,in-vitro C[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nnc2ccccn12 6719850 QNQHAAAIKVXFMI-HNNXBMFYSA-N 413.503 2.395 0 40 HEAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)C(=O)OC)ccc2C)cc1 7985174 VSOUCSWTJIYZIP-AWEZNQCLSA-N 420.487 2.486 0 40 HEAB Cc1noc(C)c1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 8305508 MEIOQIKUOZRBBR-UHFFFAOYSA-N 403.913 2.082 0 40 HEAB CC(C)C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)O 8429584 QHKKKYBRYFLWBY-MRXNPFEDSA-N 416.927 2.356 0 40 HEAB Cc1ccc(O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1 8705855 WLGJVOFQASVDDJ-OAHLLOKOSA-N 420.487 2.128 0 40 HEAB O=C(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)Nc1ccccc1 9341586 JRCCUJZCMCZTAZ-QGZVFWFLSA-N 415.515 2.232 0 40 HEAB Cc1nn(CC(=O)N[C@@H](Cn2c(=O)oc3ccccc32)C(C)C)c(=O)c2ccccc12 12142057 PWAIKXIWGPXBAP-SFHVURJKSA-N 420.469 2.454 0 40 HEAB Cc1cc(=O)oc2c(C)c(OCC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)ccc12 13056734 ATUOTXDPZBEIPY-MRXNPFEDSA-N 421.515 2.460 0 40 HEAB COc1cc(-n2c(NN)nc3cc(OC)c(OC)cc3c2=O)c(OC)cc1Cl 15424574 NDVXVGMHKKMOBN-UHFFFAOYSA-N 406.826 2.359 0 40 HEAB COc1ccc([C@H](NC(=O)c2ccc(CS(C)(=O)=O)cc2)c2nccn2C)cc1 16474478 BEKFRZQNDAFHHQ-IBGZPJMESA-N 413.499 2.493 0 40 HEAB CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCN3S(=O)(=O)CC)n1 16680336 SEZCNNVGSGPDKX-UHFFFAOYSA-N 421.544 2.410 0 40 HEAB COc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3cccc(OC)c3)n2)cc1 16954204 YXIOTVIDYQATJD-UHFFFAOYSA-N 408.414 2.152 0 40 HEAB C[C@@H](OC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)Nc1sccc1C(N)=O 18524134 KBBDNQFIFAKISJ-GFCCVEGCSA-N 415.471 2.153 0 40 HEAB COc1cc(CN2CCN(Cc3cc(OC)c4c(c3)OCO4)CC2)cc2c1OCO2 19369744 QGNIHROPAJSDKP-UHFFFAOYSA-N 414.458 2.479 0 40 HEAB biogenic Cc1nc([C@@H]2CCCCN2C(=O)CN(C)C)nc2c1CCC(=O)N2Cc1ccccn1 19696053 MMTYHAZWTCRXCW-IBGZPJMESA-N 422.533 2.275 0 40 HEAB COc1ccccc1OCC(=O)N(C)Cc1cc(N(C)C)nc([C@@H]2CCCNC2)n1 19709666 XUNZSKCDSXNCGR-MRXNPFEDSA-N 413.522 2.056 0 40 HEAB CCN1CCN(c2ccccc2NS(=O)(=O)c2ccc(C(=O)OC)cc2)CC1 21890277 NFTWBWCNDJWOLD-UHFFFAOYSA-N 403.504 2.416 0 40 HEAB CCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccccc1 22058096 FDTBGWCEKRVLGI-QFBILLFUSA-N 415.490 2.133 0 40 HEAB Cc1ccc(NC(=O)NC(=O)[C@@H](C)Sc2nnnn2C[C@H]2CCCO2)c(C)c1 22764206 ZDPLUCQSTTWTTD-ZIAGYGMSSA-N 404.496 2.298 0 40 HEAB Cc1occc1-c1nnc(SCC(=O)N[C@H]2CCN(Cc3ccccc3)C2)n1N 23006354 RXGILJIHEQRTKS-INIZCTEOSA-N 412.519 2.043 0 40 HEAB COC(=O)C[C@H]1C(=O)NCCN1CC(=O)c1c(-c2ccccc2)[nH]c2ccccc12 26228894 JQLUQQROKSHVBA-SFHVURJKSA-N 405.454 2.381 0 40 HEAB COc1ccc(CN([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2cccs2)cc1 28058371 KOLIZVXHXTXFNB-AWEZNQCLSA-N 401.531 2.135 0 40 HEAB COc1ccccc1[C@H](CNC(=O)c1ccc(C)c(NS(C)(=O)=O)c1)N(C)C 32695529 LKHBXBGZRNBUBD-SFHVURJKSA-N 405.520 2.408 0 40 HEAB Cc1cnc(NC(=O)c2ccc3c(c2)C(=O)N(CCCN2CCOCC2)C3=O)s1 32727504 BXGUTKJKXUTPJC-UHFFFAOYSA-N 414.487 2.022 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCN(C(=O)C(C)(C)C)CC1 32902730 JOVUOZDAIWPPRZ-UHFFFAOYSA-N 421.563 2.111 0 40 HEAB CCc1cccc(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 34857680 QDHSMUFPLSMAFP-UHFFFAOYSA-N 401.532 2.335 0 40 HEAB CCN(CC(=O)NCCc1ccc(OC)cc1)S(=O)(=O)c1cc(C)ccc1OC 39985632 RNNFSKMWIWGRLZ-UHFFFAOYSA-N 420.531 2.382 0 40 HEAB CN(CCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccccc1 42854762 BBHABDGPZDQUHB-UHFFFAOYSA-N 415.559 2.481 0 40 HEAB Cc1cccc(NC(=O)Cn2cccc(S(=O)(=O)N3CCC(C)CC3)c2=O)c1 49409077 CFONFDMHCPVROV-UHFFFAOYSA-N 403.504 2.216 0 40 HEAB COC(=O)c1ccc(CNC(=O)[C@H](C)N2CCCN(c3nccs3)CC2)cc1 60099577 GLCWPNVFMZDEMY-HNNXBMFYSA-N 402.520 2.147 0 40 HEAB COc1ccc(NC(=O)CN2N=C(C(=O)Nc3ccc(OC)cc3)CCC2=O)cc1 67336726 GUIBBGBAZLUZKL-UHFFFAOYSA-N 410.430 2.259 0 40 HEAB O=C(C[C@H](CN1CCN(Cc2cccnc2)CC1)C(=O)O)Nc1ccc(F)cc1 71280341 DCIQWPATEKFZHD-QGZVFWFLSA-N 400.454 2.068 0 40 HEAB CCN1N=C(C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)CCC1=O 72271413 LVTCEPDBQUKJOK-UHFFFAOYSA-N 409.284 2.153 0 40 HEAB C[C@H](NC(=O)c1ccc(S(=O)(=O)CC(=O)N(C)C)cc1)c1ccc(F)c(F)c1 72296566 BOEBVHPCUGJTOO-LBPRGKRZSA-N 410.442 2.318 0 40 HEAB COc1ccc(OC)c([C@@H](O)CNC(=O)[C@H]2CCCN(C(=O)NC3CCCC3)C2)c1 72311863 GFAHCYQVUJSHCL-KXBFYZLASA-N 419.522 2.218 0 40 HEAB CNc1cc([C@@H]2CCCN(C(=O)c3scnc3C)C2)nc(CN(C)C(C)=O)n1 72370166 BODPSWLKIVMZTR-CQSZACIVSA-N 402.524 2.281 0 40 HEAB O=C([C@@H](c1ccccc1)n1cnnn1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 80330736 RREBMPOLDFUYNW-QGZVFWFLSA-N 417.395 2.025 0 40 HEAB Cc1nc(S(=O)(=O)Nc2cccnc2N2C(=O)O[C@H](C(F)(F)F)[C@@H]2C)cn1C 89709024 OOQJTMSOGPVBRS-UFBFGSQYSA-N 419.385 2.200 0 40 HEAB C[C@H](NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2n1C 96222300 VDQVKGDUWVNFME-SUMWQHHRSA-N 405.458 2.281 0 40 HEAB biogenic Cc1ccsc1C(=O)N1CCC[C@]2(C(=O)N(C)C)CN(c3ncccn3)C[C@@H]2C1 96251212 KBDFVBCIZPMYAG-KKSFZXQISA-N 413.547 2.294 0 40 HEAB O=C([C@@H]1CC(=O)N(c2n[nH]c3cccc(F)c23)C1)N1CCN(Cc2ccccc2)CC1 96344288 YUERZQCABMUGDX-QGZVFWFLSA-N 421.476 2.399 0 40 HEAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN([C@H](C)C(=O)Nc3cccc(F)c3)CC2)C1 104249844 VAKVZHHLRGGHAF-KZNAEPCWSA-N 404.530 2.275 0 40 HEAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC 106710903 HJVPOYFFKXRGQT-ATVHPVEESA-N 420.487 2.379 0 40 HEAB CCS(=O)(=O)N(CC(=O)NCCc1ccc(F)cc1)c1ccc2c(c1)OCO2 224160185 MPPLZLZPAJKUQV-UHFFFAOYSA-N 408.451 2.069 0 40 HEAB CN(C)c1cnnc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c1 224314243 ZWYBLMYZTRLOME-UHFFFAOYSA-N 416.334 2.360 0 40 HEAB CC[C@@H](NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(OC)c(C)c1 225013869 RKRSIQBPEVBXHY-MRXNPFEDSA-N 402.472 2.416 0 40 HEAB CCc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1 225132223 IMTLWTUINBPFLV-UHFFFAOYSA-N 418.515 2.460 0 40 HEAB C[C@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1ccc(Cl)cc1)S(C)(=O)=O 225249653 LBOSTLKJRWHLJC-CZUORRHYSA-N 424.906 2.451 0 40 HEAB COc1ccc(NC(=O)c2nnc3n2C[C@@H]2CN(C(=O)c4ccoc4C)C[C@H]2C3)cc1 306141020 VJFFTEKZHQQLAN-CABCVRRESA-N 421.457 2.385 0 40 HEAB CCC(CC)N1CCN(C(=O)COC)C[C@@](O)(COc2cccc(F)c2F)C1 585288043 UWLMRBFAUVVTOY-HXUWFJFHSA-N 400.466 2.054 0 40 HEAB O=C(NCC[C@@H](CCO)c1ccsc1)C(=O)Nc1cccc(N2CCCC2=O)c1 618255417 PAYKOTARZFZZER-HNNXBMFYSA-N 415.515 2.486 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)N3CCC[C@@H](COc4ccncc4)C3)cc21 1775971730 UEILWSLPRAWWMD-CQSZACIVSA-N 403.460 2.006 0 40 HEAB CCc1nnc2ccc(N3C[C@H]4CN(C(=O)Cc5ccc(Cl)cc5)C[C@@H]4C3)nn12 1888918278 GEYORBAIDVHYDQ-HOTGVXAUSA-N 410.909 2.477 0 40 HEAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 798957 SGIOLADIGOZYNQ-AWEZNQCLSA-N 408.451 2.253 0 40 HEAB COc1ccc(Cn2c(NCc3ccc(C)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 4785900 ZJZXUXOEEVZENA-UHFFFAOYSA-N 419.485 2.411 0 40 HEAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)C1=O 4787362 PXGNCGAMJMKQIX-UZUQRXQVSA-N 421.453 2.376 0 40 HEAB O=C(O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 6061867 WVZRZKUHFWJOOU-UHFFFAOYSA-N 424.862 2.311 0 40 HEAB Cc1cccc(O[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1 6237314 DTVVFNLFFJGKHH-INIZCTEOSA-N 406.479 2.435 0 40 HEAB CN(CC(=O)NC1CC1)CC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 7793002 IVRPGLDSAMSFQO-UHFFFAOYSA-N 417.897 2.091 0 40 HEAB O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCC(C(=O)N2CCCCCC2)CC1 8216038 AATRSFNBYCILMU-UHFFFAOYSA-N 410.518 2.497 0 40 HEAB O=C(c1n[nH]c(=O)c2ccccc12)N1CCC(n2nnc(-c3ccccc3)n2)CC1 12143205 FKEXTMUPKCKVSO-UHFFFAOYSA-N 401.430 2.054 0 40 HEAB O=C1C[C@@H](C(=O)Nc2cccc(Cl)c2)c2c(nc(N3CCCCC3)[nH]c2=O)N1 12409418 YOVKXCBLLBCTTI-CYBMUJFWSA-N 401.854 2.478 0 40 HEAB COc1ccc(N2C(=S)N(c3ccc(OC)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 13041541 INOUFMUREQWINK-HDICACEKSA-N 404.513 2.481 0 40 HEAB CCOc1ccc(N(CC(=O)NCCCN2CCC(C)CC2)S(C)(=O)=O)cc1 13669078 ORQCOPCSMBZFQA-UHFFFAOYSA-N 411.568 2.090 0 40 HEAB CCOC(=O)N1CCc2c(sc(NC(=O)c3cc(C)n(CC)n3)c2C(N)=O)C1 13703268 SINJJZAEJHUVQE-UHFFFAOYSA-N 405.480 2.139 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)ccc1OC 16781075 MWGVDSHEFCVEFQ-UHFFFAOYSA-N 414.487 2.061 0 40 HEAB C[C@H]1CCC[C@H](C)N1C(=O)CN1CCC(O)(Cn2cnc3ccccc3c2=O)CC1 19496038 MZMKDGFJXZUEND-ROUUACIJSA-N 412.534 2.013 0 40 HEAB Cc1cc(C)n(-c2ccc(OCC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)nn2)n1 19665523 GCKHRFLQAHEXHK-HNNXBMFYSA-N 409.446 2.307 0 40 HEAB COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1C[C@@H](C)O[C@H](C)C1 20057877 KLZNSUPOTOFKTI-VXGBXAGGSA-N 405.451 2.019 0 40 HEAB Cc1ccc(S(=O)(=O)N(CCN2CCOCC2)c2ccc3c(c2)OCCO3)cc1 20068871 XMKOJRPMUXCHKS-UHFFFAOYSA-N 418.515 2.294 0 40 HEAB Cc1cc(O[C@H](C)C(=O)NCCCN2CCOCC2)c2c3c(c(=O)oc2c1)CCC3 20548136 IZMDSNSOVOOOEJ-MRXNPFEDSA-N 414.502 2.196 0 40 HEAB Cc1ccc(S(=O)(=O)NCCC(=O)NC[C@H](c2cccs2)N(C)C)cc1C 21763082 MVBDNLAQBSUFEO-QGZVFWFLSA-N 409.577 2.452 0 40 HEAB Cc1cccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1 21785127 HKBNPVLOUPBPHS-UHFFFAOYSA-N 418.515 2.133 0 40 HEAB COC(=O)C(F)(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)OC 22804796 WIXAAFQCLGMLDA-UHFFFAOYSA-N 414.477 2.448 0 40 HEAB Cc1ccc(C)c(NC(=O)[C@@H](C)N2CCN(Cc3cc(=O)n4ccccc4n3)CC2)c1 22916984 PWYGEFQDXNPLIJ-LJQANCHMSA-N 419.529 2.456 0 40 HEAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)C1 23369719 HRSVSXIMDQJMLY-IRXDYDNUSA-N 406.958 2.401 0 40 HEAB CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CSCC(=O)Nc1cc(C)on1 29232649 VPGFQUMLRGIGNQ-UHFFFAOYSA-N 420.491 2.151 0 40 HEAB COC(=O)c1ccc(CS(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1 30874052 FCPKNNRDANIQOY-UHFFFAOYSA-N 423.443 2.219 0 40 HEAB O=C1C[C@H](C(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)CN1Cc1ccco1 31276504 KFBKULCBKZAXPD-INIZCTEOSA-N 415.877 2.266 0 40 HEAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)[C@@H]2CC(=O)N(C3CC3)C2)c1 32727178 KWBDRKSRDDHHIT-OAHLLOKOSA-N 413.499 2.461 0 40 HEAB COC(=O)c1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 38835165 GYYAYMGVVUWBCO-QGZVFWFLSA-N 404.444 2.029 0 40 HEAB CCN(CC(=O)Nc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)cc1 39985391 WTKMLNSJOIXOHR-UHFFFAOYSA-N 408.476 2.362 0 40 HEAB O=C(CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21)NCc1ccco1 52568559 VIDCFIVIDIZGPP-MOPGFXCFSA-N 409.486 2.408 0 40 HEAB O=C(Cn1cccc(S(=O)(=O)N2CCCC2)c1=O)Nc1ccc(F)c(Cl)c1 65213768 GONMOXQXXPZJDY-UHFFFAOYSA-N 413.858 2.064 0 40 HEAB CCCC(C)(C)NC(=O)c1nnn(-c2cccc3c2CCN(S(C)(=O)=O)C3)c1C 69740018 BEYIDVQQBZSTKU-UHFFFAOYSA-N 419.551 2.202 0 40 HEAB O=C(Cc1csc(-c2cccnc2)n1)N1CCN(C(=O)c2cccc(O)c2)CC1 78729328 RWGFDJVDXINIFP-UHFFFAOYSA-N 408.483 2.438 0 40 HEAB COc1ccc(CNc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1Cl 95448511 WNYYDZKHCGNZBX-UHFFFAOYSA-N 409.895 2.081 0 40 HEAB CC(C)CC(=O)NCCc1ccc(S(=O)(=O)N[C@@H]2CCN(CC3CC3)C2)s1 95455481 ZEVONMYFNNFXIK-MRXNPFEDSA-N 413.609 2.216 0 40 HEAB C[C@@H](O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)C[C@H]1C 95972917 MZILWNVLNITXMG-GHMZBOCLSA-N 411.749 2.178 0 40 HEAB CC(=O)N1CC2(CCN(C(=O)c3cccc(Cl)c3)CC2)[C@]2(CCN(C)C2=O)C1 96144053 RKWZANTXNXJEEA-OAQYLSRUSA-N 403.910 2.273 0 40 HEAB O=C(NCCN1CCOCC1)[C@H]1C[C@@]2(CO1)CN(Cc1ccccc1)c1ccccc12 96262837 UWKOVDBRPFCTPG-NOZRDPDXSA-N 421.541 2.182 0 40 HEAB COc1cc2c(cc1OC)/C(=C/S(=O)(=O)c1ccc3c(c1)OCCO3)NCC2 101343244 QKNGUAQJKYUOKH-VBKFSLOCSA-N 403.456 2.393 0 40 HEAB COc1ccc(OC)c([C@H](C)NC(=O)CN2CCC[C@@H]2CN2C[C@@H](C)O[C@H](C)C2)c1 107090142 AXQSCQPXECAXDX-AKHDSKFASA-N 419.566 2.455 0 40 HEAB CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1F 220083871 FCFKMJJIMCGCKH-UHFFFAOYSA-N 423.485 2.075 0 40 HEAB CCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2C(=O)N2CCCCC2)C1 222611874 URHYQBCLEBIMHN-MRXNPFEDSA-N 407.536 2.313 0 40 HEAB Cc1ccc(CCCNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 225559904 KQWGDIYBSVSORS-UHFFFAOYSA-N 402.516 2.379 0 40 HEAB CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc(O[C@@H]3CCSC3)nc2)cc1 225713842 HUBUJIPYUZLJJH-OAHLLOKOSA-N 421.500 2.043 0 40 HEAB O=C(NCCn1nc(-c2ccco2)ccc1=O)c1ccc(O[C@@H]2CCSC2)nc1 225715559 HZAQNRNSBUONQQ-OAHLLOKOSA-N 412.471 2.213 0 40 HEAB COc1ccc(CN2CC(=O)N(c3cccc(Cl)c3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 230077928 PYSHWHLUPVROSX-RTBURBONSA-N 420.918 2.363 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)NC[C@@](O)(c2ccoc2)c2cccs2)cc1 238877142 OIKFNFXYWQMEPW-GOSISDBHSA-N 407.469 2.342 0 40 HEAB COC(C)(C)C(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCC(O)CC2)CC1 257318573 VONCJWRFDAJYPO-HFMPRLQTSA-N 418.578 2.226 0 40 HEAB C[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(Cl)cc1)S(C)(=O)=O 260899415 LBOSTLKJRWHLJC-BBRMVZONSA-N 424.906 2.451 0 40 HEAB C[C@@]1(c2cccc(-c3noc(-c4cccc(-c5nc[nH]n5)c4)n3)c2)NC(=O)NC1=O 562216585 AUZHEYBBAFQCIV-FQEVSTJZSA-N 401.386 2.243 0 40 HEAB Cc1cc(C)cc(S(=O)(=O)N2CCn3cc(CC(=O)N4CC=CC4)nc3[C@H]2C)c1 585097697 MTQUCIPAQHQDGC-QGZVFWFLSA-N 414.531 2.206 0 40 HEAB O=C(Nc1cccc(-c2n[nH]c(C3CC3)n2)c1)C(=O)N1CCN(c2ccncc2)CC1 606028152 VCORRKQEIKUQIK-UHFFFAOYSA-N 417.473 2.031 0 40 HEAB COCCCn1c(C)cc(=O)c([C@H](CC(=O)OC)c2ccc3c(c2)OCO3)c1O 1547212386 DFXMXNXGZSKAOK-OAHLLOKOSA-N 403.431 2.323 0 40 HEAB CNC(=O)NC[C@H]1CN(C(=O)c2ccc3c(c2)ncn3-c2cc(C)ccc2C)CCO1 1557533252 FMTGQRQVJAVIQD-SFHVURJKSA-N 421.501 2.412 0 40 HEAB O=C(NCC1CC1)c1nnc2n1CC[C@]1(CC2)CCN(C(=O)C2CC(F)(F)C2)C1 2055785125 JQMVUTNACYSJIE-IBGZPJMESA-N 407.465 2.018 0 40 HEAB CC1CCN(C(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(=O)[nH]2)CC1 2712418 LKAZVZXMSGNUQH-UHFFFAOYSA-N 407.521 2.017 0 40 HEAB COc1cc(OC)cc(C(=O)Oc2coc(CSc3nncn3C)cc2=O)c1 4518863 DBVWTSPAUZLFAI-UHFFFAOYSA-N 403.416 2.297 0 40 HEAB Cc1ccc(C)c(NC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2cccs2)c1 4569627 RCDLNDZUDGQHBB-HNNXBMFYSA-N 421.544 2.273 0 40 HEAB C[C@@H]1CN(C(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)C[C@@H](C)O1 5220126 RHGRMHVWCNGSBX-GHMZBOCLSA-N 417.413 2.289 0 40 HEAB CC(=O)Nc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3cc(F)ccc3F)C2=O)cc1 5791901 WIJBRSVMTWVHDU-FQEVSTJZSA-N 416.384 2.329 0 40 HEAB CCOC(=O)c1c(NC(=O)C(=O)NCc2ccccn2)sc2c1CC(C)(C)OC2 6672253 AMMRVOOANYPAGT-UHFFFAOYSA-N 417.487 2.426 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccccn4)CC3)[nH]2)cc1 7020842 RTRGKNRQWMXINI-UHFFFAOYSA-N 410.503 2.316 0 40 HEAB O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)Nc1ccc(N2CCCC2)cc1 7206663 DSLAZDRVWIWTDZ-UHFFFAOYSA-N 406.442 2.216 0 40 HEAB O=S(=O)(NCc1nnnn1-c1ccc(F)cc1)c1ccc(Br)cc1 9571255 MZMGHEQVVNFUGC-UHFFFAOYSA-N 412.244 2.042 0 40 HEAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1nonc1NC(C)=O 9877451 FCQMBOSCXOFQRW-UHFFFAOYSA-N 401.452 2.346 0 40 HEAB CC(C)CCNC(=O)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2 10219909 UPVVYPYGXNMOER-UHFFFAOYSA-N 424.910 2.055 0 40 HEAB CC(=O)c1cccc(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c1 11858227 SOXYMBKWJDGMDT-GFCCVEGCSA-N 422.484 2.003 0 40 HEAB Cn1nc(C(C)(C)C)cc1C(=O)N1CCC2(CC1)Nc1ccccc1S(=O)(=O)N2 12142355 RAPAXCJECXHIIE-UHFFFAOYSA-N 417.535 2.054 0 40 HEAB Cc1nc(C)n([C@H](C)CC(=O)N[C@H](C)Cn2nc3c(C)cc4ccccc4n3c2=O)n1 12146415 GFNGICJUZVLPOG-HUUCEWRRSA-N 421.505 2.322 0 40 HEAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c1 12768660 UKBMWJPLALJOGO-UHFFFAOYSA-N 401.488 2.312 0 40 HEAB CCCCn1c(SCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)n[nH]c1=O 12873631 SCSQXBATQAQUOT-UHFFFAOYSA-N 400.508 2.308 0 40 HEAB Cc1nn(C)c2sc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc12 12897368 SOALUCHHMWDGHC-UHFFFAOYSA-N 404.517 2.090 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 13551455 ALEXXDVDDISNDU-OWDOTMIMSA-N 404.503 2.352 0 40 HEAB biogenic NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 15270343 PLCKXMWBECIBGO-IZZDOVSWSA-N 413.499 2.225 0 40 HEAB O=C(O)c1ccc(CN2C[C@H](O)C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)cc1 15674964 XOUJTSOGMCTZFA-CVEARBPZSA-N 409.398 2.471 0 40 HEAB biogenic,in-vitro CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)OCc1ccccc1)C(=O)O 15782623 HKYAAYRIWCNNMU-GJZGRUSLSA-N 414.549 2.357 0 40 HEAB CCN(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccc(Br)cc1 16678367 ZDQSJZULMQZTLY-UHFFFAOYSA-N 412.309 2.171 0 40 HEAB O=S(=O)(c1ccc(F)c(F)c1)N1CCC[C@H](c2nnc(-c3cnccn3)o2)C1 19293138 CULOCIZHFKUTJL-NSHDSACASA-N 407.402 2.373 0 40 HEAB CCc1nc(C)cc(N2CCN(C(=O)Cn3c(=O)oc4ccc(Cl)cc43)CC2)n1 19523134 WOSTXLDRJDDBEX-UHFFFAOYSA-N 415.881 2.258 0 40 HEAB O=C(C[C@]1(O)C(=O)N(CN2CCOCC2)c2ccccc21)c1ccc(Cl)cc1 19681114 KWMLDLVVIIPWDV-OAQYLSRUSA-N 400.862 2.437 0 40 HEAB Cc1nc([C@@H]2CCCN2S(=O)(=O)N(C)C)ncc1C(=O)Nc1ccc(F)cc1 19755526 XDDUBJNRECMPHZ-INIZCTEOSA-N 407.471 2.120 0 40 HEAB COc1cccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCc4ccccc4C3)=C2)c1 20219986 HFHLBVXQYUPSTN-UHFFFAOYSA-N 411.483 2.143 0 40 HEAB Nn1c(S[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)nc2ccccc2c1=O 22607186 UVUZKCXFTUNFIX-AWEZNQCLSA-N 400.847 2.188 0 40 HEAB O=C(CSc1nnnn1C1CCCC1)Nc1ccc(CN2CCOCC2)cc1 23761126 YQKOUSSXRAEYFH-UHFFFAOYSA-N 402.524 2.351 0 40 HEAB C[C@@H](C1CC1)N(C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 24774613 DQBDBICYVJCFKF-KRWDZBQOSA-N 419.591 2.129 0 40 HEAB O=C(c1ccnc(Cl)c1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1 32823562 NIASBYMRYNUWKG-UHFFFAOYSA-N 419.812 2.299 0 40 HEAB Cc1cc(C)c(NC(=O)CNc2ccc(S(=O)(=O)N3CCOCC3)cn2)c(C)c1 40160669 WUTHVCGEAPINHK-UHFFFAOYSA-N 418.519 2.078 0 40 HEAB COc1cc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2C)cc(OC)c1OC 57521601 CKBOLHJBIMXGKT-UHFFFAOYSA-N 418.475 2.327 0 40 HEAB CNC(=O)[C@H](NC(=O)c1sc2nc(COC)nc(OC)c2c1C)c1ccccc1 65157106 MDYQZUFAMAZSGL-OAHLLOKOSA-N 414.487 2.372 0 40 HEAB COc1ccccc1CNC(=O)c1cnc([C@@H]2CCCN2C(=O)c2cc[nH]n2)nc1C 72345395 UQTMJIDBJBGCKZ-SFHVURJKSA-N 420.473 2.424 0 40 HEAB C[C@H](NC(=O)c1cccnc1)C(=O)N1Cc2ccccc2O[C@]2(CCCN(C)CC2)C1 72395000 ONQPXDNLNZHGIJ-UUOWRZLLSA-N 422.529 2.476 0 40 HEAB Cc1nn(C)c(C)c1S(=O)(=O)NCC1CCN(C(=O)Oc2ccccc2)CC1 96025869 ZXESFROYUJFZTO-UHFFFAOYSA-N 406.508 2.226 0 40 HEAB COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(O)nc2ccc(Cl)cn2c1=O 96115315 HWPAZKDRDPFDQE-GFCCVEGCSA-N 404.806 2.463 0 40 HEAB biogenic COc1cc(=O)oc(/C=C/C=C/C=C/[C@H]2O[C@H]3O[C@H](C)[C@](C)(O)[C@@]3(C)[C@H]2O)c1C 96297320 DTHZYTRJZMDQLM-QWMBVKPUSA-N 404.459 2.344 0 40 HEAB biogenic,in-vitro COc1ccc2c(c1)s/c(=N\C(=O)CSCC(=O)Nc1cc(C)on1)n2C 100825348 QZMVLAOVFHEPSY-ZPHPHTNESA-N 406.489 2.344 0 40 HEAB Cc1cc(OC2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)cc(=O)o1 206962493 MKUPJMFPIVHZRJ-UHFFFAOYSA-N 405.350 2.299 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)N[C@H](CC)c2ccc(OC)c(OC)c2)s1 224723148 UAVFUUHHVIZOLL-LLVKDONJSA-N 414.509 2.333 0 40 HEAB C[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1cccc(Cl)c1)S(C)(=O)=O 225252731 SCZDEYXRINPBRG-XJKSGUPXSA-N 424.906 2.451 0 40 HEAB COc1ccc(NC(=O)[C@@]23C[C@H]2CN(Cc2ccccc2)S3(=O)=O)cc1OC 260826484 BOWMRNMQHJAILH-MGPUTAFESA-N 402.472 2.247 0 40 HEAB CCOCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1cccc(OC)c1 408710115 OZXMFVUXLAWHKE-UHFFFAOYSA-N 413.474 2.107 0 40 HEAB NC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)Sc1nnc(O)n1C[C@H]1CCCO1 574672068 VGBRVBUNZDFZHS-CHWSQXEVSA-N 416.425 2.370 0 40 HEAB Cc1ccc(Cl)cc1S(=O)(=O)N(c1ccccc1)[C@@H]1CS(=O)(=O)C[C@@H]1O 575426302 QWGCRRGKJAMCKR-CVEARBPZSA-N 415.920 2.002 0 40 HEAB COc1ccc(CNC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)cc1S(N)(=O)=O 577298496 OPXJRAGVKHMJTR-GFCCVEGCSA-N 412.895 2.388 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@](O)(c2ccsc2)c2ccco2)cc1 618255139 MDEYRUWVCARTDA-IBGZPJMESA-N 420.512 2.257 0 40 HEAB O=C(NCC1(Cc2nnc3ccccn23)CCCCC1)c1ccc2nnc(O)n2c1 670416503 OGIYALUDPBSDKB-UHFFFAOYSA-N 405.462 2.401 0 40 HEAB COCCn1cnc2c(N3C[C@H]4CN(C(=O)Nc5ccccc5C)C[C@H]4C3)ncnc21 1888930650 TWMSLEZLKXUYST-CALCHBBNSA-N 421.505 2.381 0 40 HEAB Brc1ccc(CN2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1 1889130335 YOMGITXPLJOGRX-UHFFFAOYSA-N 418.339 2.398 0 40 HEAB CC(C)NC(=O)[C@H](C)N1CCN(CC(=O)Nc2cccc(C(F)(F)F)c2)CC1 2086868746 ATKCCFCPFDHNCY-AWEZNQCLSA-N 400.445 2.175 0 40 HEAB CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)NC[C@@H]1CCCO1 929232 HJIBMUHFZRMOPK-INIZCTEOSA-N 406.508 2.273 0 40 HEAB COc1ccc(-n2nnnc2SCC(=O)c2ccc3c(c2)OCCO3)c(OC)c1 932196 MXFJTWULUGMFQL-UHFFFAOYSA-N 414.443 2.426 0 40 HEAB aggregator CCOC(=O)[C@@](NS(=O)(=O)c1ccccc1)(C(F)(F)F)P(=O)(OC)OC 2565291 UTGCLYNGVSQTEL-LBPRGKRZSA-N 419.314 2.273 0 40 HEAB Cc1ccc(S(=O)(=O)NNc2nnc(Cc3ccccc3Cl)c(O)n2)cc1 4225167 LVEKWLMUKZADDO-UHFFFAOYSA-N 405.867 2.435 0 40 HEAB Cc1nn2c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)o3)nnc2c2ccccc12 5265713 CXSSVSDNHGXPLR-ZDUSSCGKSA-N 413.459 2.303 0 40 HEAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CNC(=O)c3ccco3)cc2)C1 6602906 DHSZOVMKZKVBAA-HUUCEWRRSA-N 419.503 2.315 0 40 HEAB O=C(CSc1nnnn1Cc1cccs1)Nc1ccccc1C(=O)NC1CC1 9608172 LPRYOMLNTLTFNN-UHFFFAOYSA-N 414.516 2.406 0 40 HEAB O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)c1cc(Br)ccc1O 10426211 FTWWCEBDVVUBGO-UHFFFAOYSA-N 410.268 2.139 0 40 HEAB CCCc1cc(=O)[nH]c(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)n1 11443247 DRGANABGSAGWSJ-MRXNPFEDSA-N 421.544 2.035 0 40 HEAB CCOc1cc(/C=C2/SC(=N)N(c3nccs3)C2=O)ccc1OCC(N)=O 12411554 DOHPVTFSVFHIBR-VHNCBZTHSA-N 404.473 2.462 0 40 HEAB O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)NCCc1ccc2c(c1)OCCO2 12798372 UDILALQDJGKBLP-UHFFFAOYSA-N 424.906 2.139 0 40 HEAB CCN(C(=O)CSc1n[nH]c(/C=C/c2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1 12834899 QHSOMKMKTGNAFQ-XVJNWHFHSA-N 406.533 2.103 0 40 HEAB C[C@@H](NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)C(=O)O 12940882 OZVQLBQFHPLGHA-CYBMUJFWSA-N 410.879 2.120 0 40 HEAB O=C(NCC(=O)N1CCc2ccccc2C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13235797 MSLKESFZVMNMLL-FQEVSTJZSA-N 420.469 2.048 0 40 HEAB CCOC(=O)C1=C(CSc2nnc(N)s2)NC(=O)N[C@@H]1c1ccccc1OC 13566260 NBABGFSOUVAKLG-CYBMUJFWSA-N 421.504 2.092 0 40 HEAB O=C1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2N1 14851939 DKCNSXWOOXXBJR-CQSZACIVSA-N 417.462 2.212 0 40 HEAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 16321546 PGWIUOYCDGONQT-UHFFFAOYSA-N 417.487 2.447 0 40 HEAB CN(C)C(=O)c1cn(C)nc1CC1CCN(CC(=O)Nc2ccc(F)cc2)CC1 19756270 KHKFZXFFXZILSA-UHFFFAOYSA-N 401.486 2.154 0 40 HEAB COC(C)(C)C(=O)N1CC[C@H](c2cc(C(=O)N3CCOCC3)c3ccccc3n2)C1 19761086 QIZRNOUGKAIWCL-INIZCTEOSA-N 411.502 2.448 0 40 HEAB COc1ccc([C@H]([C@@H](C(=O)c2ccco2)N2CCOCC2)N2CCOCC2)cc1 19879792 APERADPRRICLFL-RTWAWAEBSA-N 400.475 2.245 0 40 HEAB COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(C)cc3)c(=O)n12 20357381 RZFNMCMSRNUQJA-ZBZZQJLTSA-N 420.490 2.167 0 40 HEAB CSCC[C@@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12 20517771 KRMINIISJISQMD-DLRJPAPCSA-N 417.506 2.242 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)NCCNC(=O)c3ccc4[nH]ccc4c3)CC2=O)cc1 20727380 QBDRIHMOWNYIHT-KRWDZBQOSA-N 420.469 2.076 0 40 HEAB COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(F)cc2F)N2CCOCC2)cc1 23107458 WLGGSBCGHSCYKA-LJQANCHMSA-N 419.428 2.102 0 40 HEAB O=C(NCCCn1ccnc1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 23238598 SWYWSKVLCWZQQB-UHFFFAOYSA-N 409.471 2.264 0 40 HEAB CN(C)c1nc(N2CCCC2)nc(-n2cnc(SCCOc3ccccc3)n2)n1 27738914 SBQFDOLWLXMMPZ-UHFFFAOYSA-N 412.523 2.290 0 40 HEAB COc1ccc([C@@H](CNC(=O)c2ccc3c(c2)CCO3)N2CCOCC2)cc1OC 31898307 GDKMMJGSBLIQLT-LJQANCHMSA-N 412.486 2.442 0 40 HEAB CSCC[C@H](NS(=O)(=O)c1cccc2nonc12)c1nnc2ccccn12 36357125 YGDNGOTYFWRGAV-LBPRGKRZSA-N 404.477 2.038 0 40 HEAB CN1CCN([C@@H](CNC(=O)Nc2ccc(-n3cccn3)nc2)c2cccs2)CC1 40120980 FFOUGZYFHANSLT-KRWDZBQOSA-N 411.535 2.439 0 40 HEAB C[C@@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)n1nnc2ccccc2c1=O 44450501 SANAOLVRHUEQNY-HKMNZKMDSA-N 403.486 2.210 0 40 HEAB O=C(NC[C@@H]([C@@H]1CCOC1)N1CCOCC1)c1ccc(OCc2cccnc2)cc1 48265436 NQEPAPFZRVVXRV-IRLDBZIGSA-N 411.502 2.128 0 40 HEAB CC(C)c1noc([C@H](C)S(=O)(=O)Cc2ccc(S(=O)(=O)N3CCCC3)o2)n1 48708078 UFMBJAYLEMLTTR-LBPRGKRZSA-N 417.509 2.247 0 40 HEAB CC(C)(CNC(=O)c1cc2ccccc2cc1NS(C)(=O)=O)N1CCOCC1 49590072 JMAZRQRWFSKJGZ-UHFFFAOYSA-N 405.520 2.052 0 40 HEAB O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1cc(Cl)ccc1-n1cncn1 57439714 MVUGWVGEXZQXOL-UHFFFAOYSA-N 412.881 2.387 0 40 HEAB CCOC(=O)[C@@H]1[C@@H](c2ccc(C(F)(F)F)cc2)NC(=O)N[C@]1(O)C(F)(F)F 57531247 AKFKHWOUHZIMIU-OPQQBVKSSA-N 400.275 2.490 0 40 HEAB CC[C@@H]1CCCC[C@H]1NS(=O)(=O)CCN(C)S(=O)(=O)c1ccc(F)cc1 58156090 ONUQAIMRFGFWFM-RHSMWYFYSA-N 406.545 2.334 0 40 HEAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC4(CC3)CC(=O)N4)cc2)cc1 58215712 IVZYVGGCFPSJIH-UHFFFAOYSA-N 413.499 2.291 0 40 HEAB Cc1c2c(c(O)c3c1O[C@@](C)(CCC(=O)OCCN1CCOCC1)CC3)C(=O)OC2 67665235 GEOZCJNXSWPQBA-JOCHJYFZSA-N 419.474 2.110 0 40 HEAB in-vitro C[C@H]1Oc2ccccc2O[C@@H]1C(=O)NCc1ccc(CN2C(=O)NC(C)(C)C2=O)cc1 69440129 WJKBJDICAORBEC-KUHUBIRLSA-N 423.469 2.362 0 40 HEAB CN1CCC[C@H](NC(=O)c2ccc(C3CCN(C(=O)c4ccccn4)CC3)nc2)C1 72374434 HOPHTGJTPAPXNC-IBGZPJMESA-N 407.518 2.320 0 40 HEAB COc1ccc(CN2C[C@H]3CC[C@](O)(c4cnc(OC)nc4OC)[C@H]3C2)c(F)c1 72395409 LBCHNHFLYZMSPJ-JRQSSSKMSA-N 403.454 2.371 0 40 HEAB CN(C)S(=O)(=O)c1cccc(COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c1 89322703 CXIAJHSPJDVXPP-SFHVURJKSA-N 416.499 2.029 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCC(n2ccnn2)CC1 95431508 FGUNSVVNMTWOTP-UHFFFAOYSA-N 417.535 2.238 0 40 HEAB COc1ccc(-c2nn(CCCC(=O)N3C[C@H](C)O[C@@H](C)C3)c(=O)cc2OC)cc1 96100922 DADGIAIUOXBWNX-HOTGVXAUSA-N 415.490 2.344 0 40 HEAB CCOc1ccccc1CNC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1 223032373 LXSOHOWLRMSHOK-UHFFFAOYSA-N 422.503 2.039 0 40 HEAB C[C@H](Oc1ccc2c(c1)OCO2)C(=O)N1CC(n2cc(COc3ccccc3)nn2)C1 225628689 HKCVDWNKXSAPOH-HNNXBMFYSA-N 422.441 2.437 0 40 HEAB COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@H]1C[C@H]3C(=O)N1CCCC[C@@H]1CO)NC2=O 247975589 VXRVCCDZBKAQKX-RPXQCPFCSA-N 414.502 2.323 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3ccccc3)CC2)cc1 408618336 FMIJSFZRPAAHHE-QGZVFWFLSA-N 417.531 2.101 0 40 HEAB CN1C[C@@H](COCc2cccnc2)[C@]2(CCN(C(=O)c3cn(C)nc3C(F)F)C2)C1 585102856 KWMUDBZIHSBDRZ-HRAATJIYSA-N 419.476 2.363 0 40 HEAB O=C(CCc1ccccc1)N1CC[C@H](O)[C@@](O)(CNCCc2ccc(Cl)cc2)C1 585285079 NUVMHEIYARVXIW-JTHBVZDNSA-N 416.949 2.429 0 40 HEAB NS(=O)(=O)c1ccc(O)c(NC(=O)[C@H]2[C@H]3c4cc(Br)ccc4C[C@H]32)c1 1137775209 SVCWTCNKKFPTPW-UHOFOFEASA-N 423.288 2.327 0 40 HEAB CC(C)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)O 1576118 UQGCYZMRZVUJAC-RTBURBONSA-N 414.458 2.455 0 40 HEAB Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)n1 3211295 KKYTZQONTAKQLX-UHFFFAOYSA-N 414.491 2.090 0 40 HEAB COc1cc(NC(=O)C[C@@H]2OCCN(Cc3ccccc3)C2=O)cc(OC)c1OC 4983844 SIINQGHJKZWTOY-IBGZPJMESA-N 414.458 2.469 0 40 HEAB O=C(Cc1ccccc1)Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1 5236398 CCQCNBLLYCBROJ-UHFFFAOYSA-N 417.512 2.498 0 40 HEAB O=C(COC(=O)CCSc1ccc(Cl)cc1)NCCN1C(=O)CSC1=O 5891084 QGRMCQDMFVMVKV-UHFFFAOYSA-N 416.908 2.177 0 40 HEAB Cc1ccccc1-n1ccnc1SCC(=O)NCc1ccc(S(N)(=O)=O)cc1 6657543 LTEYLRVMSDTLND-UHFFFAOYSA-N 416.528 2.237 0 40 HEAB O=C(CSc1nnc(C2CC2)o1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 7288273 DQGVKWQDHNVVRP-UHFFFAOYSA-N 408.505 2.462 0 40 HEAB Nc1cccc(-c2cn(C[C@H]3C[C@@H]4CCN3C[C@@H]4C(=O)NCc3ccco3)nn2)c1 8253925 HTHYRPLAJHTJSZ-CVAIRZPRSA-N 406.490 2.147 0 40 HEAB biogenic,in-vitro O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)N1CCN(c2ccccc2F)CC1 9421966 UAOXENOPFUXAHR-UHFFFAOYSA-N 422.460 2.209 0 40 HEAB COc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21 9660554 IPOAVXPHDGEOLI-UHFFFAOYSA-N 416.437 2.254 0 40 HEAB CCOC(=O)N1CCN(C(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)CC1 11024506 ASMWUHMNXFPEQZ-UHFFFAOYSA-N 424.453 2.375 0 40 HEAB C[C@@H](Cn1nnc2ccccc21)NC(=O)c1ccc(N2CCCCS2(=O)=O)cc1 12141912 MKJHOWODMWMJSO-HNNXBMFYSA-N 413.503 2.180 0 40 HEAB CC[C@H](C)NC(=O)CN(CC(=O)N[C@H](C)CC)S(=O)(=O)c1ccc(C)c(C)c1 12729117 CWFZDOUXSNMJGZ-CALCHBBNSA-N 411.568 2.124 0 40 HEAB COc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)cc1 13539809 ZIVDLCHOSVIVPM-UHFFFAOYSA-N 417.469 2.414 0 40 HEAB COC(=O)c1ccc(-c2csc(NC(=O)[C@H]3CCCN(S(C)(=O)=O)C3)n2)cc1 13790196 UULPEJDXBPMLGX-AWEZNQCLSA-N 423.516 2.207 0 40 HEAB COc1ccc([C@@H](NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c2nccn2C)cc1 16475009 IUIAIEPOGWIUCG-GOSISDBHSA-N 404.426 2.174 0 40 HEAB CC(C)N1CCc2nc([C@H]3CCCCN3C(=O)c3ccnc(N(C)C)c3)[nH]c(=O)c2C1 19448186 YFDAOBSDRCOAHE-LJQANCHMSA-N 424.549 2.365 0 40 HEAB CN(C)CC(=O)N1CCc2nc([C@@H]3CCCN3Cc3cccs3)nc(O)c2C1 19581792 KUACYYWDXIITFM-KRWDZBQOSA-N 401.536 2.027 0 40 HEAB CC(C)N1CCC2(CC1)NC(=O)N([C@@H]1CCCN(C(=O)C3CCCCC3)C1)C2=O 19699842 IKEXUYGDBBLLMI-GOSISDBHSA-N 404.555 2.353 0 40 HEAB O=C(C1CC1)N1CCC[C@@H](N2C(=O)NC3(CCN(CCc4ccccc4)CC3)C2=O)C1 19699968 FZYMFGZSHVVHBM-HXUWFJFHSA-N 424.545 2.017 0 40 HEAB Cc1nn(CC(=O)NCC[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)CCO2)c(C)c1C 19712047 MSFYSYBEUGSVJI-QUCCMNQESA-N 419.547 2.336 0 40 HEAB O=S(=O)(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(F)cc1 20002349 SRLPOMOPTMBOCF-UHFFFAOYSA-N 412.508 2.479 0 40 HEAB COc1ccc(N2C[C@H](C(=O)NCC(=O)Nc3cccc(C(C)=O)c3)CC2=O)cc1 20715489 MAINOFFFNWXKFJ-MRXNPFEDSA-N 409.442 2.006 0 40 HEAB CCN1CCN([C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2cccnc2)CC1 22457238 DVYOJEXFPKIDKK-IBGZPJMESA-N 408.955 2.392 0 40 HEAB O=C(NCc1ccccc1Cn1ccnc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 24859196 SWASNBICPPBETO-GOSISDBHSA-N 418.453 2.329 0 40 HEAB Cc1cccc2nc(C(=O)N3CCN(Cc4nc(N)c5ccccc5n4)CC3)cn12 25843161 WLKGPLQJAFLXEZ-UHFFFAOYSA-N 401.474 2.126 0 40 HEAB CC(=O)c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)c1 32777790 WHAWJVPARZHRGC-MRXNPFEDSA-N 404.492 2.269 0 40 HEAB CCN1C[C@@H](CN(C)C(=O)Cn2cnc3ccc(F)cc3c2=O)Oc2ccccc21 32795704 OAXFNDKVSXMVAG-MRXNPFEDSA-N 410.449 2.282 0 40 HEAB CCn1nc(C)c(S(=O)(=O)N2CCN(Cc3ccc(OC)cc3OC)CC2)c1C 36614659 ZPYCWVMRVSSTPX-UHFFFAOYSA-N 422.551 2.044 0 40 HEAB O=C(Cn1nc(N2CCOCC2)ccc1=O)Nc1ccc(OCc2ccccc2)cc1 49545035 OFXKXOIFFFJDGJ-UHFFFAOYSA-N 420.469 2.298 0 40 HEAB CCn1c(=O)c2snc(-c3ccccn3)c2n(CC(=O)NCc2ccccc2)c1=O 67350227 GTBVRXCYRYOANU-UHFFFAOYSA-N 421.482 2.018 0 40 HEAB COC(=O)c1ccc(NC(=O)C(=O)N2CCC[C@H]2c2nncn2CC(C)C)c(C)c1 84090519 HNFDIPJHOJVOKO-KRWDZBQOSA-N 413.478 2.331 0 40 HEAB COc1cc(Br)c(S(=O)(=O)NCCCCn2ccnc2)cc1OC 95365104 WLHLHFUOFGDACU-UHFFFAOYSA-N 418.313 2.422 0 40 HEAB CC(C)Cc1sc(NC(=O)CCC(=O)Nc2ccc(C(N)=O)cc2)nc1C(=O)O 95473621 ZHWBTEDCAYLISB-UHFFFAOYSA-N 418.475 2.496 0 40 HEAB COCCn1c(C(=O)Nc2cc(C)nn2[C@@H]2CCS(=O)(=O)C2)cc2ccccc21 95479192 HWBWDDHTLQSWPH-MRXNPFEDSA-N 416.503 2.405 0 40 HEAB COc1cccc(N2C[C@H](C(=O)NCCn3ccc(-c4ccncc4)n3)CC2=O)c1 96098807 JFGXVNGPCZLGOL-QGZVFWFLSA-N 405.458 2.123 0 40 HEAB COc1ccc(-c2nn([C@H](C)C(=O)N3C[C@H](C)O[C@H](C)C3)c(=O)cc2OC)cc1 96101061 WSJDPNHONULBHO-QLFBSQMISA-N 401.463 2.124 0 40 HEAB CC(=O)N1CC2(CCN(C(=O)c3cccc(Cl)c3)CC2)[C@@]2(CCN(C)C2=O)C1 96144054 RKWZANTXNXJEEA-NRFANRHFSA-N 403.910 2.273 0 40 HEAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222908664 YRJKBKBKFBFSLV-QGZVFWFLSA-N 421.497 2.269 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1ccncc1 223160096 ZHTXOEWBEHLRPZ-UHFFFAOYSA-N 403.504 2.124 0 40 HEAB COc1ccc(S(=O)(=O)NCc2ccc(OC)c(OC)c2OC)cc1NC(C)=O 223852233 SGJSWNGGWHVGNF-UHFFFAOYSA-N 424.475 2.158 0 40 HEAB COc1ccc(S(=O)(=O)NCc2cccc(Cl)c2)cc1C(=O)N1CCOCC1 223874158 OYFXYPMJEFPSEW-UHFFFAOYSA-N 424.906 2.300 0 40 HEAB COc1ccccc1NC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 225768599 WMVISCUPFIKQFM-UHFFFAOYSA-N 421.475 2.369 0 40 HEAB COCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(C)ccc1C 225940245 LWKFJSXKCCPYSA-UHFFFAOYSA-N 404.532 2.299 0 40 HEAB CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCCN1Cc2cc(F)ccc2OCC1=O 238861553 KTYCAYUJFIUJKJ-MRXNPFEDSA-N 421.469 2.062 0 40 HEAB C[C@@H]1C[C@H]1C(=O)N1CCCC[C@H]1c1nc(O)c2c(n1)CN(C(=O)c1ccncc1)CC2 253591718 PQELZNRWMQQDON-BJZITVGISA-N 421.501 2.485 0 40 HEAB Cc1cc(C(=O)N[C@@H]2CC[C@@]3(CO)C[C@H](c4ccccc4)C[C@](C)(O3)[C@H]2O)on1 257204973 AXBRZILETXFDRY-AJYQEWAOSA-N 400.475 2.320 0 40 HEAB Cc1ccc(CN2CC[C@]3(C2)Cn2c(nnc2C(=O)NCC(C)C)CN3C)cc1C 306139250 STGGTCXLCMJEHY-QHCPKHFHSA-N 410.566 2.371 0 40 HEAB O=C(CN1C(=O)COc2ccccc21)N1CCO[C@@]2(CCCC[C@H]2N2CCCC2)C1 306144397 ZECFCIYTVDPZMA-OFNKIYASSA-N 413.518 2.048 0 40 HEAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cccnc3)c2=O)=N1 409034210 PXRUXENAEAKNRQ-LYPXWFNGSA-N 405.479 2.193 0 40 HEAB CC(=O)Nc1cccc2c1ccn2CC(=O)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@@H]21 524729133 FIEXAPNDLQYVQZ-UWVAXJGDSA-N 408.502 2.459 0 40 HEAB biogenic C[C@]1(NCCNS(=O)(=O)c2ccc(C3CCCCC3)cc2)CCS(=O)(=O)C1 575423125 OHEXZQCDRYEEMI-IBGZPJMESA-N 414.593 2.179 0 40 HEAB CN1C(=O)C[C@@H](C(=O)N2CCN(c3ncnc4ccsc34)CC2)c2ccccc21 1116126105 OTLMFWIMIYQGFU-OAHLLOKOSA-N 407.499 2.490 0 40 HEAB Cc1ccc(Br)c2[nH]c(C(=O)N(C)C[C@H](O)CN3CCOCC3)cc12 1630738655 AUUAYZQNUPVXFM-ZDUSSCGKSA-N 410.312 2.004 0 40 HEAB COc1ccc(CN2CCN(c3nc(C)cc(N4CCOCC4)n3)CC2)cc1F 1889133904 JGSJGPSBJXBWSB-UHFFFAOYSA-N 401.486 2.092 0 40 HEAB COc1ccc(CN2CCO[C@]3(COCC(=O)N(C(C)C)C3)C2)cc1OC(C)C 2037984316 XIXPEKXJNVWUMJ-JOCHJYFZSA-N 406.523 2.321 0 40 HEAB CCN1CCN(C(=O)C2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)CC1 819245 OUXDISCYRNQQCX-UHFFFAOYSA-N 405.539 2.089 0 40 HEAB O=C(CN(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1)NCc1ccco1 4848417 ZYVNLAOGPKMPPA-UHFFFAOYSA-N 416.459 2.393 0 40 HEAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@@H]3c2ccco2)cc1 5347194 YSICZDYRALHPBC-HXUWFJFHSA-N 407.426 2.427 0 40 HEAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)NCc2cccc(OC)c2)C1=O 5797904 OLAFONAWSRIIJS-JOCHJYFZSA-N 411.458 2.177 0 40 HEAB COC(=O)c1ccc(C)c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1 5965852 SDXIHTLGTAFHHY-UHFFFAOYSA-N 418.471 2.055 0 40 HEAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)N[C@H]1CCCc2ccccc21 6638282 UPEZUPAULHFGDJ-SFHVURJKSA-N 416.499 2.320 0 40 HEAB COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cc(C)ccc3OC)c2N)cc1 6999823 KDORMUVEWAEGSQ-UHFFFAOYSA-N 410.434 2.077 0 40 HEAB COc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2CC(=O)N2CCCC2)cc1 7191838 RNBXEJRCUGMFEF-FQEVSTJZSA-N 422.485 2.474 0 40 HEAB Cc1cc(S(N)(=O)=O)cc(NC(=O)C[C@@H]2Sc3ccccc3NC2=O)c1C 8010633 FHQLEZDJWVKVMN-INIZCTEOSA-N 405.501 2.392 0 40 HEAB Nc1nonc1C(=O)NCCNCc1cccc(OCc2ccccc2Cl)c1 9194410 ICEZFPYSLUFGBI-UHFFFAOYSA-N 401.854 2.404 0 40 HEAB COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(O)cc(C)n(C[C@@H]2CCCO2)c1=O 9304592 ZTDOZWHXRJQAKC-SGTLLEGYSA-N 401.415 2.318 0 40 HEAB O=C(c1c(F)cccc1F)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 9824104 KRVCNJLLPCHUOX-UHFFFAOYSA-N 421.411 2.451 0 40 HEAB CCOc1ccc(N(CC(=O)NCCCN2CCCCCC2)S(C)(=O)=O)cc1 10111168 GIAFWIXQHKFLJT-UHFFFAOYSA-N 411.568 2.234 0 40 HEAB CC(C)(C)C(=O)NCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 12560647 GSNWWGNFAJCFCP-UHFFFAOYSA-N 410.521 2.282 0 40 HEAB CCCCn1c(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)n[nH]c1=O 12948940 QIVKBLXNRAABQQ-UHFFFAOYSA-N 418.928 2.159 0 40 HEAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 14024237 IHQUOCLOMMCGTO-HXUWFJFHSA-N 417.531 2.419 0 40 HEAB C[C@H]1CN(C(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)C[C@@H](C)O1 14356837 HYNKXFHKKNYDPO-DAYGRLMNSA-N 420.556 2.500 0 40 HEAB O=C(COc1ccc(Cl)cc1)NCCNC(=O)c1nc(-c2ccccc2)no1 15082029 JPHPFCXAYRKFRC-UHFFFAOYSA-N 400.822 2.315 0 40 HEAB O=C(NC1CC1)c1c(NC(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)sc2c1CCCC2 17082863 OWPMGUFZDWXSHE-GUYJKWIASA-N 404.488 2.336 0 40 HEAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CCNC(=O)c1ccco1 17958486 PYEDQPPVORJTHY-UHFFFAOYSA-N 408.252 2.225 0 40 HEAB C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1cc(=O)[nH]c(N2CCN(C)CC2)n1 19458376 JGEANICWMJXCAJ-LLVKDONJSA-N 410.305 2.320 0 40 HEAB CCN(CC)C(=O)CN1C(=O)N2CCN=C2c2cnn(-c3ccc(Cl)cc3)c21 19526234 GOLRCQLVIQJSQK-UHFFFAOYSA-N 400.870 2.396 0 40 HEAB COc1ccccc1CN1CCC[C@H](c2nc3c(c(=O)[nH]2)CN(C(=O)C2CC2)CC3)C1 19570351 UXUCBTYCRDQUMN-SFHVURJKSA-N 422.529 2.453 0 40 HEAB CNc1cc(CN(C)CC(=O)N2CCCc3ccccc32)nc([C@H]2CCCNC2)n1 19709574 VZIRFKIFQJGZTF-SFHVURJKSA-N 408.550 2.397 0 40 HEAB O=C(Cn1cnc2sccc2c1=O)NCC1(c2cccc(F)c2)CCOCC1 19715411 RLZZHUNZHHRMEZ-UHFFFAOYSA-N 401.463 2.462 0 40 HEAB CCOC(=O)C1=C(CN(C)Cc2c(C)nn(-c3ccccc3)c2C)NC(=O)N[C@H]1C 22130634 XGGBRQDSFLZLCL-HNNXBMFYSA-N 411.506 2.439 0 40 HEAB O=c1c2cnn(-c3ccc(F)cc3)c2ncn1CCS(=O)(=O)Oc1ccccc1 22869343 MGPOSTJXXIDYMR-UHFFFAOYSA-N 414.418 2.130 0 40 HEAB O=C(c1c[nH]c2ccccc12)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1 23134813 BQVBSMLVFVVYOX-UHFFFAOYSA-N 423.427 2.380 0 40 HEAB O=C([C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)N1CCOCC1 26113500 GAGIDVJITJGRGQ-GOSISDBHSA-N 422.890 2.155 0 40 HEAB COc1ccc([C@H](NC(=O)CN2C(=O)CCOc3ccccc32)c2nccn2C)cc1 29132998 ZVYOVVFJQGWNJH-QFIPXVFZSA-N 420.469 2.450 0 40 HEAB COc1ccc(C)cc1NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C 32946685 FJEBRUVREGFTQT-UHFFFAOYSA-N 420.516 2.269 0 40 HEAB CCOC(=O)[C@@H]1CCCN(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)C1 33005295 GCVRUGCGWYJCTD-OAHLLOKOSA-N 402.472 2.150 0 40 HEAB CCN1CCN(C(=O)c2nnc3c(-c4ccc(OC)cc4)c(COC)nn3c2C)CC1 40372625 AFLUUEKPBRMHRH-UHFFFAOYSA-N 424.505 2.032 0 40 HEAB COc1cc(Cl)c(C)cc1NC(=O)NCCS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 43349048 DOANUQZNNVEBND-CHWSQXEVSA-N 419.931 2.218 0 40 HEAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)Cc2ccccc2)c1 57328068 PVMMQYVLNRUFQK-UHFFFAOYSA-N 413.499 2.366 0 40 HEAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2c1[C@@H](c1ccc(S(C)(=O)=O)cc1)CC(O)=N2 71282632 OYBHZQWZSSOMRJ-UKRRQHHQSA-N 423.516 2.078 0 40 HEAB CN1C(=O)CO[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H]1c1ccccc1F 72241536 QYMAVTHQKWVFJF-VXKWHMMOSA-N 411.477 2.068 0 40 HEAB COCCn1c(C(=O)Nc2cc(C)nn2[C@H]2CCS(=O)(=O)C2)cc2ccccc21 95479193 HWBWDDHTLQSWPH-INIZCTEOSA-N 416.503 2.405 0 40 HEAB CC(C)C[C@H](NC(=O)Cn1nc2c(cc1=O)CCCCC2)c1nnc2ccccn12 96117746 VEWJZFWLYGUTBS-SFHVURJKSA-N 408.506 2.459 0 40 HEAB O=C(COc1ccccc1)NC[C@H]1Cn2c(-c3ccc4c(c3)OCO4)cnc2CO1 96296348 OEWOPSVAXTZAHF-KRWDZBQOSA-N 407.426 2.373 0 40 HEAB biogenic,in-vitro COc1ccc(N(CC(=O)NC[C@H](C)c2ccccc2)S(C)(=O)=O)c(OC)c1 260793165 KQPHBHQRNNAZIJ-HNNXBMFYSA-N 406.504 2.390 0 40 HEAB COC[C@@H](C)NC(=O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 408590324 FYQZBAMQNIUDCE-QGZVFWFLSA-N 404.532 2.291 0 40 HEAB CN(C)C[C@H](O)COc1ccc(NC(=O)Nc2ccccc2SCC(N)=O)cc1 502237426 BBUZKIGQJAOTBM-HNNXBMFYSA-N 418.519 2.209 0 40 HEAB OC[C@@H]1CN(CCCN2CC[C@H](C(F)(F)F)[C@H](CO)C2)CC[C@@H]1C(F)(F)F 511681439 LHTAVAVRKCAVBL-AJNGGQMLSA-N 406.411 2.362 0 40 HEAB Cc1ccc(OCC(=O)N2CCN(C(=O)c3cc(C)nc4[nH]nc(C)c34)CC2)cc1 512292777 CMNFBPRRSODCKC-UHFFFAOYSA-N 407.474 2.247 0 40 HEAB O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1NCc1ccccc1Cl)C(Cl)(Cl)Cl 575421065 MUOBQWGFPQIWDU-WDEREUQCSA-N 420.145 2.082 0 40 HEAB COCCNC(=O)Cc1cn2c(n1)[C@H](C)N(C(=O)c1oc3ccccc3c1C)CC2 585098703 XQRJUMGIKHZBHH-HNNXBMFYSA-N 410.474 2.460 0 40 HEAB Cc1cc(N2CCN(CC(=O)N3CCN(c4ccccc4)CC3)CC2)nc(C2CC2)n1 1888888237 OFVYOOAHQUCJPP-UHFFFAOYSA-N 420.561 2.133 0 40 HEAB COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1 1365504 XWZFOBLZYMSNFL-KRWDZBQOSA-N 418.515 2.421 0 40 HEAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@H]3CCCO3)c2)cc1 3315949 WFMYJTVBTDDCOW-GOSISDBHSA-N 404.488 2.429 0 40 HEAB C[C@H]1C[C@H](C)CN(C(=O)COC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C1 6171373 JGJUPFQAFMDXKD-HOTGVXAUSA-N 418.515 2.166 0 40 HEAB C[C@H]1CN(c2ccccc2)c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n2C1 6571805 AKEUOHZYTLAVGQ-KRWDZBQOSA-N 422.533 2.170 0 40 HEAB COC(=O)c1c(N)nn(C(=O)COc2cc3c(C)cc(=O)oc3cc2C)c1SC 6922335 CLLBMPUXFPSWCF-UHFFFAOYSA-N 417.443 2.416 0 40 HEAB Cn1nc(C(=O)Nc2ccccc2C(=O)NCC(F)(F)F)c2ccccc2c1=O 7067759 HJYBNKGBIPYGKE-UHFFFAOYSA-N 404.348 2.478 0 40 HEAB COc1ccccc1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 7723140 BBPOYCDAFSNTAI-UHFFFAOYSA-N 406.479 2.300 0 40 HEAB COC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 9187810 GKDXGAHVATYVQZ-HNNXBMFYSA-N 424.479 2.493 0 40 HEAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2ccc(C)c(C)c2)n1C 9877947 CDBJCTSOOJLNAU-UHFFFAOYSA-N 401.452 2.171 0 40 HEAB COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@@H](c2ccc(C)cc2)n2nnnc2N1 10232273 KZXRVWBGJUTTCL-GOSISDBHSA-N 405.414 2.315 0 40 HEAB C[C@H](C(=O)Nc1nc2cc3c(cc2s1)OCCO3)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 11751280 AVWKXSIGJXATLH-UTUOFQBUSA-N 413.455 2.346 0 40 HEAB CN(Cc1ccccc1)C(=O)CN1CC[C@@]2(CCC1=O)CNC(=O)c1ccccc1O2 12086591 NBLFSGMQHLQWSX-DEOSSOPVSA-N 421.497 2.219 0 40 HEAB COc1cc(CCC(=O)N[C@H](C)Cn2nc3c(C)cc4ccccc4n3c2=O)on1 12146405 OYAGCGSYWHQOKO-CQSZACIVSA-N 409.446 2.092 0 40 HEAB CN1N=C(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CCC1=O 16203286 LRWUNIHQYRPYSC-UHFFFAOYSA-N 403.792 2.011 0 40 HEAB CN(C)c1ncc(C(=O)N2CCC[C@@H](c3nc(-c4cccs4)cc(=O)[nH]3)C2)cn1 19585426 YMXPWJPBXOZRLV-CYBMUJFWSA-N 410.503 2.374 0 40 HEAB Cc1ccc(C)c(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)N(C)C)c1 20244701 WRFKNNNWUSECJB-UHFFFAOYSA-N 405.476 2.284 0 40 HEAB Cc1ccc(SCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 20483689 ZFNKZAVSOPJGDB-GOSISDBHSA-N 406.529 2.431 0 40 HEAB CCCCN(C)C(=O)c1cc(S(=O)(=O)NCCOC)ccc1Br 25615563 HKDJQFFSZOCFMJ-UHFFFAOYSA-N 407.330 2.246 0 40 HEAB Cc1c(Cl)cccc1NC(=O)CNC(=O)CN(C)C[C@H]1COc2ccccc2O1 32739728 DQPYDIIQHLRAIG-HNNXBMFYSA-N 417.893 2.475 0 40 HEAB COCCCn1c(C(=O)Nc2ccc(C(N)=O)cc2)cc2c(=O)n3ccccc3nc21 33549964 DBYJZAWLTWBZIN-UHFFFAOYSA-N 419.441 2.037 0 40 HEAB O=C(CCN1C(=O)CSc2ccccc21)N1CCC(c2nnc3n2CCC3)CC1 40146914 HZAPDJVFSNQABH-UHFFFAOYSA-N 411.531 2.459 0 40 HEAB COc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCCCCC4)cn3c2=O)c1 49408034 XEHYYJBVBDAJAT-UHFFFAOYSA-N 416.503 2.118 0 40 HEAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CCN1CCNC(=O)C1 55104990 CAGZTMMRBLBNRR-UHFFFAOYSA-N 407.517 2.414 0 40 HEAB CCCCN1CC(=O)N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21 55408328 KOLURONXFFJSOX-LSDHHAIUSA-N 401.326 2.063 0 40 HEAB O=C1N[C@@H]2CS[C@@H](CCCCC(=O)OCCc3c[nH]nc3C(F)(F)F)[C@@H]2N1 56230509 HJEORZHQFADMLG-NTZNESFSSA-N 406.430 2.240 0 40 HEAB Cc1cc(C(=O)NC2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)on1 58154753 XLUWJSJQEXAISG-UHFFFAOYSA-N 401.847 2.359 0 40 HEAB Cc1nc(C)n(CCC(=O)N[C@H]2C[C@@]3(CCC(=O)N(C)CC3)Oc3ccccc32)n1 72327780 ZSTHPMGXIAREDB-AVRDEDQJSA-N 411.506 2.306 0 40 HEAB Cc1cc(C)nc(N2CCC(C(=O)N3CCN(CCc4ccncc4)CC3)CC2)n1 79485248 MWXFMUVXXBYRJY-UHFFFAOYSA-N 408.550 2.092 0 40 HEAB O=C(COc1ccc(Cl)cc1Cl)NCCNS(=O)(=O)c1ccccc1 84558674 KPNRKPFWBQOKBD-UHFFFAOYSA-N 403.287 2.467 0 40 HEAB O=C(O)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3ccc(F)cc3)CC2)s1 95349998 KUFUWOKYDSHTSU-UHFFFAOYSA-N 412.464 2.169 0 40 HEAB O=C(NCc1cccnc1)C1=NO[C@@]2(CCCN(C(=O)NCc3ccccc3)C2)C1 96225106 KNAMJSHERCGVKO-QFIPXVFZSA-N 407.474 2.219 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1NC(C)=O 225067248 JGFPLEVMIKJJIJ-UHFFFAOYSA-N 407.473 2.368 0 40 HEAB COc1ccc(N(CCCC(=O)Nc2nnc(SC)s2)S(C)(=O)=O)cc1 225103448 CKVTWCGRXXLWES-UHFFFAOYSA-N 416.550 2.454 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1N(C)S(=O)(=O)c1ccc(OC)c(F)c1 225118707 VOAPSHRTJBHBLP-UHFFFAOYSA-N 413.423 2.463 0 40 HEAB CCC(=O)N1CCc2cc(S(=O)(=O)NCCOc3ccc(OC)cc3)ccc21 225158383 FMWJPSKYOXODCH-UHFFFAOYSA-N 404.488 2.352 0 40 HEAB COc1ccc(NC(=O)[C@@]23C[C@@H]2CN(Cc2ccccc2)S3(=O)=O)c(OC)c1 225948153 LOEADCUJJXYDNJ-FOIQADDNSA-N 402.472 2.247 0 40 HEAB CC(C)c1ccc(O)c(C(=O)N2CC[C@H](n3cnc4c(N)ncnc43)[C@@](C)(O)C2)c1 257242054 IAWCAQFCOAHTPW-KKSFZXQISA-N 410.478 2.076 0 40 HEAB Cc1ccc(SCC(=O)N2CCC3(CC2)C[C@H](CN2CCN(C)CC2)O3)cc1 306142778 XJRWYCWOZYQNQZ-LJQANCHMSA-N 403.592 2.485 0 40 HEAB CS(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)C1CCCCC1 408618782 FUWMBOOYITVDRE-DHZHZOJOSA-N 419.591 2.438 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)ccc1C 408620022 ISLFMBPWVIIUKB-UHFFFAOYSA-N 406.504 2.283 0 40 HEAB CN(Cc1nnc(-c2ccccc2)o1)C(=O)CN(C)S(=O)(=O)c1ccccc1 408714094 IMMOALOIVDIYCR-UHFFFAOYSA-N 400.460 2.016 0 40 HEAB O=C(CN1C(=O)S/C(=C/c2ccc(Br)s2)C1=O)N1CCOCC1 409148243 XVEOQMCZFLABEC-JXMROGBWSA-N 417.306 2.406 0 40 HEAB O=S(=O)(c1ccc(F)c(Cl)c1)N1CCCc2cnc(N3CCOCC3)nc21 670963977 SUZSCMHWVMGFEI-UHFFFAOYSA-N 412.874 2.247 0 40 HEAB COCCCn1c(C)cc(=O)c([C@@H](CC(=O)OC)c2ccc(OC)c(CO)c2)c1O 1547212432 UFENSSLQYFODED-KRWDZBQOSA-N 419.474 2.095 0 40 HEAB O=C(NCc1cccs1)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 1363769 NFLDOXCPSAZELA-CYBMUJFWSA-N 408.501 2.194 0 40 HEAB O=C(CSC(=S)NCCOc1ccccc1)N[C@@H](O)C(Cl)(Cl)Cl 3150015 HVQDBEYUXJVUET-NSHDSACASA-N 417.767 2.478 0 40 HEAB COc1ccc(C(=O)OCC(=O)COC(=O)c2ccc(OC)c(OC)c2)cc1OC 3279820 OEYZQMQQFZOZKR-UHFFFAOYSA-N 418.398 2.304 0 40 HEAB Cc1cccc(Cn2c(CN(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1 4032975 ZQVAHXQXVJVQRL-UHFFFAOYSA-N 417.513 2.422 0 40 HEAB O=c1cc(Cc2nnc(SCc3cccnc3)n2-c2ccc(F)cc2)[nH]c(=O)[nH]1 4061432 VSLMPRVEQLTNNJ-UHFFFAOYSA-N 410.434 2.061 0 40 HEAB CCCCNc1nc2c(c(=O)n(Cc3cccc(Br)c3)c(=O)n2C)n1C 4147162 WVDBSKIUQHBCTO-UHFFFAOYSA-N 420.311 2.457 0 40 HEAB biogenic Cc1ccc(-n2c(=O)c3oc4ccccc4c3n(CC(=O)N3CCOCC3)c2=O)cc1 4359016 PDFWEPKVUCWBJT-UHFFFAOYSA-N 419.437 2.066 0 40 HEAB CCCCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCCC[C@H]3C)ccc2c1=O 4791754 FHTGUCTVOSDWFN-MRXNPFEDSA-N 400.523 2.484 0 40 HEAB COc1ccc(NC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)c(OC)c1 4984889 HPLIELYZDSDFCP-SFHVURJKSA-N 409.442 2.294 0 40 HEAB biogenic COC(=O)c1ccccc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2 5154120 NRMGSGZXSWMZJW-UHFFFAOYSA-N 400.456 2.499 0 40 HEAB Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@@H](c1ccc(O)cc1O)OCC3 5348264 VYTUBYXDFLNDGO-OAQYLSRUSA-N 419.437 2.237 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1c2ccccc2C[C@@H]1C 6510075 NQGOWMGUQOSYEG-AWEZNQCLSA-N 403.504 2.335 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)[C@H]1[C@@H]2C=C[C@@]3(CN(CCc4ccccc4)C(=O)[C@@H]13)O2 6764443 IVKMPXCBBGKRGU-WWOUZDQESA-N 418.449 2.379 0 40 HEAB COc1ccc(CCNC(=O)CNC(=O)c2ccc(Br)o2)cc1OC 8115486 JNTQFJBHOBAOHQ-UHFFFAOYSA-N 411.252 2.148 0 40 HEAB COC(=O)CCNC(=O)c1cc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)ccc1Cl 8156380 NVMNCELSTSXCOK-STQMWFEESA-N 416.927 2.300 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)[C@H]1CCCN(c2nc(Cl)nc3[nH]cnc23)C1 9421256 RFDICXQGXRRNEL-LBPRGKRZSA-N 414.853 2.268 0 40 HEAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cccc(C)c1C 11858329 RJIJLFHEENTPNB-UHFFFAOYSA-N 424.500 2.179 0 40 HEAB C[C@@H](Cn1nnc2ccccc21)NC(=O)c1cccc(N2CCCCS2(=O)=O)c1 12183273 WIRQYTAVBHYXNH-HNNXBMFYSA-N 413.503 2.180 0 40 HEAB Cc1nnc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)s1 13573090 XVLHDWSWMIOVDE-NEPJUHHUSA-N 421.573 2.084 0 40 HEAB Cc1ccn(CCNC(=O)[C@@H](C)N2CC[C@]3(CCC2=O)CC(=O)c2ccccc2O3)n1 19238120 DKCLRKPZFRDGOC-UZUQRXQVSA-N 424.501 2.113 0 40 HEAB COc1cccc([C@]2(O)CCC[C@H]3CN(S(=O)(=O)c4cn(C)nc4C)C[C@@H]32)c1 19583975 CXELDNDEGSOLAN-ZAAXVRCTSA-N 405.520 2.046 0 40 HEAB CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(F)cc3-n3cnnn3)sc2c1 20718991 LDIJHPHHGWZGMN-UHFFFAOYSA-N 418.435 2.067 0 40 HEAB CC(C)C[C@@H](C(=O)NC1CCN(C(=O)C(C)C)CC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 23132059 NALRNYAHFGKLHY-OTWHNJEPSA-N 417.550 2.116 0 40 HEAB Cc1ccc(CNC(=O)C(=O)N[C@H](C)[C@H](c2cccs2)N2CCOCC2)cc1 23180762 IJRQGJOTYOVKQH-VQIMIIECSA-N 401.532 2.251 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)c1 24258358 BURABQXHYPTTGO-UHFFFAOYSA-N 409.416 2.078 0 40 HEAB C[C@H](NC(=O)CN1C(=O)CCOc2ccccc21)c1ccc(S(C)(=O)=O)cc1 24833664 PNFRDFVXLLLIHT-AWEZNQCLSA-N 402.472 2.083 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN([C@H](C)C(=O)NC3CCCCC3)CC2)c1 37207216 BSVAAHXSDRADBG-GOSISDBHSA-N 407.580 2.447 0 40 HEAB COc1ccc(S(=O)(=O)NCCN2CCN(c3ccccc3F)CC2)c(C)c1 56997700 DBBVJEBKRWDFLL-UHFFFAOYSA-N 407.511 2.243 0 40 HEAB O=C(CSc1ncnc2nc(N3CCOCC3)sc12)NCc1ccc(F)cc1 57507008 UYQRGTMXGYLCIL-UHFFFAOYSA-N 419.507 2.471 0 40 HEAB CN(C)C(=O)c1nc2ccc(Cl)cn2c1CN1CCC[C@@H](CN2CCOCC2)C1 67675112 DXFCOGUQEGYHHW-INIZCTEOSA-N 419.957 2.234 0 40 HEAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2c1[C@H](c1ccc(S(C)(=O)=O)cc1)CC(O)=N2 71282635 OYBHZQWZSSOMRJ-ZFWWWQNUSA-N 423.516 2.078 0 40 HEAB O=C(NCc1cccnc1-n1cncn1)C(=O)Nc1nc(-c2cccs2)cs1 72309187 BODLPHXVYVMMHJ-UHFFFAOYSA-N 411.472 2.102 0 40 HEAB COc1cc2c(cc1OC)CN(Cc1cc(=O)c(O)c(CN3CCCC3)n1C)CC2 85876445 FUKTULUWUXEASG-UHFFFAOYSA-N 413.518 2.262 0 40 HEAB biogenic CN(C)c1ccc(C(=O)N2CCC3(CC2)C[C@H](NC(=O)c2ccccn2)CO3)cc1 96221162 GSAKISQOZBUOIT-SFHVURJKSA-N 408.502 2.341 0 40 HEAB CNC(=O)/C=C/c1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(C)=O)cc1 223293504 NKYCXALCOCGHDJ-JXMROGBWSA-N 418.471 2.466 0 40 HEAB COc1ccc(/C=C/C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1 224196703 OCCYKLDRTBCNIA-AWNIVKPZSA-N 404.488 2.154 0 40 HEAB COc1cc(C=c2sc3nc(-c4ccc(F)cc4)nn3c2=O)ccc1OC(C)=O 254820045 SUYDVQKSYOYRGV-UHFFFAOYSA-N 411.414 2.439 0 40 HEAB COc1cccc(O[C@H]2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC[C@@H]2O)c1 257244000 IJLQPPUPMBFVTI-ICSRJNTNSA-N 412.442 2.034 0 40 HEAB CCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@H]2CC(C)(C)Oc3ccc(OC)cc32)C1 260512332 WFIWMUDDEQDGAP-PBHICJAKSA-N 410.536 2.475 0 40 HEAB CC[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccccc1)S(C)(=O)=O 260897675 JWIAVELJVKOGPR-DLBZAZTESA-N 404.488 2.187 0 40 HEAB Cc1ccc(C)c(N([C@@H](C)C(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)c1 260912911 YZEJPJUXJYWQTH-IRXDYDNUSA-N 418.515 2.414 0 40 HEAB COc1ccc(NC(=O)c2nnc3n2C[C@H]2CN(Cc4cccnc4)C[C@@H]2C3)cc1 306130058 IVMIAHAQDVTOES-DLBZAZTESA-N 404.474 2.238 0 40 HEAB COc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)c(OC)c1 409201518 LWAQHMYTDQBYMG-MEFZMRIGSA-N 406.460 2.035 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)NC[C@@H](O)c3ccc(-c4ccco4)s3)cc21 1775969150 ZGLTWMGNXYCOFN-CYBMUJFWSA-N 420.468 2.465 0 40 HEAB O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCCCO 3623022 ADJIGSOTIBSBKN-UHFFFAOYSA-N 414.886 2.169 0 40 HEAB O=C(C[S@@](=O)CC(=O)Nc1ccc(Cl)cc1)NC[C@@H]1OCCc2ccccc21 4410382 QVTDHYIEVLGFTQ-JMQGSBJISA-N 420.918 2.457 0 40 HEAB COc1ccc(Br)cc1Cn1nnc(C(=O)NCc2ccco2)c1N 4852628 HBGMHWLFJOPSSM-UHFFFAOYSA-N 406.240 2.203 0 40 HEAB CNS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1 5126610 IQCAKLXNCJGGKN-UHFFFAOYSA-N 405.295 2.158 0 40 HEAB COc1ccc(N2C[C@H](C(=O)N[C@H](C(=O)NC3CCCC3)C(C)C)CC2=O)cc1 5246764 UTTHRVHQVMOYQF-QRWLVFNGSA-N 401.507 2.248 0 40 HEAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(OC)cc1 5688464 JHMPTTGFHKOSLM-UHFFFAOYSA-N 406.508 2.428 0 40 HEAB COC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNCCCN3CCOCC3)o2)c1 7540550 RPBINJCJPDWEET-UHFFFAOYSA-N 416.474 2.332 0 40 HEAB COc1cccc(-c2nn(CC(=O)NC[C@H]3CCCO3)c(=O)c3nc(C)sc23)c1 8955911 KHCLSBZHFNODCL-OAHLLOKOSA-N 414.487 2.132 0 40 HEAB C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9544547 YAXGWPADSVQJJX-SECBINFHSA-N 401.477 2.072 0 40 HEAB C[C@@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(=O)N1CCCC1 11411158 CQGSZHRDLSRCRW-CQSZACIVSA-N 412.483 2.168 0 40 HEAB CNS(=O)(=O)c1ccc(C(=O)NCc2ccc(OCC(F)(F)F)cc2)cc1 12774655 DEJNWPXEQYRKGU-UHFFFAOYSA-N 402.394 2.466 0 40 HEAB CCc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)NC)ccc2C)N(C)C)cc1 13015651 CWKKTMFWTUIZEN-HXUWFJFHSA-N 403.548 2.498 0 40 HEAB CC[C@H](C)[C@H](NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O 13540690 JVACKGHJWHDABG-HKLFFYFNSA-N 415.490 2.112 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(C(=O)OC)cc2)Oc2ccccc21 13682570 NJJAYCCOZWVGFM-QGZVFWFLSA-N 404.444 2.029 0 40 HEAB CC(=O)N1CCCc2cc(S(=O)(=O)NCc3ccc4c(c3)OCCO4)ccc21 15328637 PZFQRBXBDXGWBO-UHFFFAOYSA-N 402.472 2.235 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCn1c(=O)oc2ccccc21 18118740 RHXDGZPXUQCXJE-UHFFFAOYSA-N 400.387 2.427 0 40 HEAB Cc1ccc2nc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)cn2c1 19234355 HDFKIUUMNGMOMC-UHFFFAOYSA-N 414.487 2.224 0 40 HEAB O=C(C[C@H]1C=CCC1)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(Cc2cccnc2)C3)C1 19339495 XNSGMZKYRQOUHV-HKUYNNGSSA-N 419.529 2.395 0 40 HEAB O=C(C1CC1)N1CCc2c(nc([C@@H]3CCCCN3C(=O)c3cccs3)[nH]c2=O)C1 19342677 OLSCHMMMFBYIEQ-INIZCTEOSA-N 412.515 2.494 0 40 HEAB COCCNC(=O)c1sc2ncccc2c1[C@H]1CCN(C(=O)C(C)(C)OC)C1 19702078 XMBFZNRZHZSXPY-ZDUSSCGKSA-N 405.520 2.413 0 40 HEAB Cc1nc([C@H]2CCCCN2C(=O)COc2ccccc2)ncc1C(=O)N1CCOCC1 19751838 QLNIPMQVBFHJGT-HXUWFJFHSA-N 424.501 2.390 0 40 HEAB COc1ccc(-c2nc3n(n2)[C@H](CC(=O)Nc2cc(OC)ccc2OC)C(=O)N3)cc1 20716572 VPNQJWYBDDAZQZ-MRXNPFEDSA-N 423.429 2.493 0 40 HEAB Cn1cccc1[C@@H](CNS(=O)(=O)c1ccc2c(c1)CCCC2)N1CCOCC1 21154296 OYKWRTWRKDCSED-OAQYLSRUSA-N 403.548 2.256 0 40 HEAB Cc1cccc(C)c1NC(=O)C(=O)NC[C@H](c1ccsc1)N1CCN(C)CC1 22766364 CXJQJLUDIRIYMS-GOSISDBHSA-N 400.548 2.408 0 40 HEAB CCOc1ccccc1NC(=O)c1nc(S(C)(=O)=O)ncc1Br 27743631 AJWQUSFGLVSDBF-UHFFFAOYSA-N 400.254 2.294 0 40 HEAB CCO[P@@](=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C 29548106 NOZLVTCICOSPFI-NDEPHWFRSA-N 415.387 2.176 0 40 HEAB in-vitro COc1ccc(C(=O)NCCCn2nc(C)cc2C)cc1S(=O)(=O)N1CCCC1 29775736 HAWLBAIQHREJMU-UHFFFAOYSA-N 420.535 2.113 0 40 HEAB COC(=O)[C@H](CCSC)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccc(OC)c1 32124516 MELGKIISZCKDQQ-WMZOPIPTSA-N 418.519 2.370 0 40 HEAB biogenic CCN(C(=O)[C@@H](C)Sc1nnc([C@@H]2CCS(=O)(=O)C2)n1C)C1CCCCC1 36395455 RENNMMAYVVLMIG-ZIAGYGMSSA-N 414.597 2.379 0 40 HEAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(N2CCCC2=O)c1 38752777 DKHZVGZUVJEWON-UHFFFAOYSA-N 404.444 2.409 0 40 HEAB C[C@H]1CCCN(CCCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)C1 47111237 LCQQZUBUUUXDJA-SFHVURJKSA-N 407.580 2.326 0 40 HEAB Cc1ccc(NC(=O)Cn2nc3c(N4C[C@@H](C)C[C@@H](C)C4)nccn3c2=O)cc1F 49400266 LDARXWXTNBTRMX-OKILXGFUSA-N 412.469 2.460 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCNC(=O)c2n[nH]c3ccccc23)c1C 58264903 KRZAHEGCFPHJBG-UHFFFAOYSA-N 410.430 2.256 0 40 HEAB Cc1ccnc(NC(=O)C2CCN(C(=O)CCN3C(=O)COc4ccccc43)CC2)c1 70013496 HYXHUCJFVCZSBQ-UHFFFAOYSA-N 422.485 2.383 0 40 HEAB O=C(Nc1cnn(CC(F)(F)F)c1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 72243629 IFUGVFFWEMNCNM-ZDUSSCGKSA-N 416.425 2.485 0 40 HEAB O=C(O)c1cc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)ccc1OC(F)F 72273510 NKUCMQFDLVKUJN-UHFFFAOYSA-N 404.303 2.401 0 40 HEAB CCN(CC)CCNC(=O)[C@H]1C[C@H]2CC[C@@H]1C[C@@]21NC(=O)c2ccc(OC)cc2O1 72339215 LMFWRRWMWGNVMT-GZYYTPEQSA-N 415.534 2.408 0 40 HEAB O=C(Nc1ccc2c(c1)OCCO2)c1nnn(-c2ccc(Br)cc2)n1 77100498 FZOPWHGFBHOFPD-UHFFFAOYSA-N 402.208 2.448 0 40 HEAB COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 89638986 RZAKJFYZKAGRDQ-UHFFFAOYSA-N 417.531 2.257 0 40 HEAB C[C@@H](NC(=O)CCn1cnc2ccc(Br)cc2c1=O)[C@H]1CCCOC1 96002120 RANKICRZTKMWCR-OLZOCXBDSA-N 408.296 2.480 0 40 HEAB COCCN1CCN(c2ccc3ccc(C(=O)NCCc4ccccn4)cn23)CC1 96155910 BNASQDNLINGAGB-UHFFFAOYSA-N 407.518 2.075 0 40 HEAB CN(C)C(=O)[C@]12CCCN(C(=O)NC3CCCCC3)C[C@H]1CN(c1ncccn1)C2 96251233 CUSCKIQBZURYIZ-JTSKRJEESA-N 414.554 2.126 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC3(CC[C@H](C(=O)NCC4CC4)O3)CC2)cc1F 96260897 IOQCKYXQISDWHT-GOSISDBHSA-N 410.511 2.363 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSC2CCCCC2)cc1 223189977 ACYRSRUXMFFTTJ-UHFFFAOYSA-N 400.566 2.498 0 40 HEAB Cc1ccc(C)c(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)c1 225243365 RWGRPROEDFXYQW-MRXNPFEDSA-N 404.488 2.026 0 40 HEAB COc1cc(N2CCOCC2)nc(NC(=S)NCCCc2ccc(F)cc2)n1 225967262 YTJPSVOQRZPZIZ-UHFFFAOYSA-N 405.499 2.380 0 40 HEAB O=S(=O)(NCCn1ccc(-c2cnccn2)n1)c1ccc(OC(F)(F)F)cc1 238879665 OYARBJAGIOIFSW-UHFFFAOYSA-N 413.381 2.217 0 40 HEAB Cc1cccn2cc(COc3ccccc3C(=O)N3CC[C@H](S(C)(=O)=O)C3)nc12 504202929 GAMPMPLZLASVQX-KRWDZBQOSA-N 413.499 2.481 0 40 HEAB CC(=O)N1CCC(CC(=O)Nc2nnc(C)s2)(N2Cc3ccccc3C2=O)CC1 1548348293 KNCMVDJSWWQUKD-UHFFFAOYSA-N 413.503 2.212 0 40 HEAB C[C@H](NC(=O)c1cccc2nc(CO)[nH]c12)c1ccc(OCC(=O)NC2CC2)cc1 1596451615 SGTCKULPXAQGRX-ZDUSSCGKSA-N 408.458 2.204 0 40 HEAB Cn1cc(-c2cnc(OC3CCN(Cc4nnc(C(F)(F)F)o4)CC3)nc2)cn1 1889179523 GBIIYTNPCUXNOZ-UHFFFAOYSA-N 409.372 2.322 0 40 HEAB CCC(CC)NC(=O)[C@@H]1C[C@]2(CO1)CN(c1cc(C(F)(F)F)ncn1)CCO2 2056225918 FMDWFVSIARJZJX-SUMWQHHRSA-N 402.417 2.165 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2ccc(N(C)C)cc2)c1 3313720 RNOOVLDXULXLAE-UHFFFAOYSA-N 414.414 2.121 0 40 HEAB CC(C)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 3319155 FUOSNQWDZGXBRI-UHFFFAOYSA-N 402.900 2.196 0 40 HEAB Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cccc1-n1cnnn1 3446969 AULIAUVOMYMSPW-UHFFFAOYSA-N 412.475 2.008 0 40 HEAB CCc1cc(=O)oc2c3c(cc(OCC(=O)NCCC(=O)O)c12)OC(C)(C)CC3 4090534 NEMLWNBGUGPANU-UHFFFAOYSA-N 403.431 2.429 0 40 HEAB biogenic Cc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 5866292 WYDOLFPXBIDJHH-MRXNPFEDSA-N 404.488 2.422 0 40 HEAB CCc1ccc(OCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1 6654374 AWKUTNQIZKKGAK-UHFFFAOYSA-N 420.487 2.060 0 40 HEAB CCn1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c(=O)c2ccc(C)nc21 9506732 NWGOQGNSBDAINV-UHFFFAOYSA-N 423.425 2.292 0 40 HEAB O=C(NCC(=O)N1CCCC1)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 9678419 LMDQOELCBZBHGK-UHFFFAOYSA-N 421.906 2.493 0 40 HEAB CS(=O)(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c1 10112720 MHJAGMWKXNFCBC-MRXNPFEDSA-N 417.487 2.219 0 40 HEAB CCN(CC)CCn1c(C)cn2c3c(=O)n(Cc4cccc(C)c4)c(=O)n(C)c3nc12 10233406 OLLCOSMSAYYEEA-UHFFFAOYSA-N 422.533 2.156 0 40 HEAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)c(C)c1 10359988 ZATVWJXFUIHYHE-UHFFFAOYSA-N 419.503 2.385 0 40 HEAB COCCCNC(=O)c1ccccc1NC(=O)c1cccc(NS(C)(=O)=O)c1C 10369680 WBHQPHNFGFOEIT-UHFFFAOYSA-N 419.503 2.385 0 40 HEAB O=S(=O)(NC1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1)c1cccs1 10680039 MZRTXLPBKFHYCX-UHFFFAOYSA-N 422.500 2.158 0 40 HEAB COc1ccc2c(C)c(CCC(=O)N3CCC[C@H](C(=O)O)C3)c(=O)oc2c1OC 12296446 UDNBOGAVOJUEIM-ZDUSSCGKSA-N 403.431 2.374 0 40 HEAB biogenic O=C(CN(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1)NCCc1c[nH]c2ccccc12 12916323 SYNTWNCGZMXVKC-QGZVFWFLSA-N 415.515 2.109 0 40 HEAB COc1cc(NC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)cc(OC)c1OC 12998040 BWTBTMWROJIVQI-UHFFFAOYSA-N 403.366 2.307 0 40 HEAB CCn1nc(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)c2ccccc2c1=O 13001608 XCEPTUYBONWWMD-KRWDZBQOSA-N 412.515 2.281 0 40 HEAB COc1cc2nc([C@@H](O)[C@H](O)c3nc4cc(OC)c(OC)cc4[nH]3)[nH]c2cc1OC 13281691 HFHQQAYSLVCELG-ROUUACIJSA-N 414.418 2.241 0 40 HEAB CCOCCCNC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13680062 JLXSGWZVZKKSEO-FQEVSTJZSA-N 418.515 2.327 0 40 HEAB COc1ccc(N2C(=O)[C@H](C)NC2=S)cc1NS(=O)(=O)c1ccc(F)cc1 15570597 HEDNSXOXZHJJBD-JTQLQIEISA-N 409.464 2.245 0 40 HEAB COC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 16010279 FUBRPKCOXHXZHG-NMLBUPMWSA-N 418.405 2.104 0 40 HEAB Cc1nn2c(=O)/c(=C\c3ccc(-c4ccc(Br)cc4)o3)sc2nc1=O 16730632 IMSZSZCUBOMWKH-RIYZIHGNSA-N 416.256 2.390 0 40 HEAB CNc1cc(CN(C)C(C)=O)nc(C2CCN(CC(=O)NC3CCCCC3)CC2)n1 19710147 AIIXBAHQXPVRMV-UHFFFAOYSA-N 416.570 2.125 0 40 HEAB CCNC(=S)N(CCN1CCOCC1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 19823421 KCBNFGRMUGOXES-UHFFFAOYSA-N 402.564 2.174 0 40 HEAB C[C@@H]1CCCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 23701710 LPOVRDVFHVAXHG-CYBMUJFWSA-N 405.973 2.109 0 40 HEAB O=C(NCCCN1CCOCC1)c1ccc(Cn2cc(Br)cn2)cc1 27970015 IACLZBIVRXAZGJ-UHFFFAOYSA-N 407.312 2.146 0 40 HEAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3OC)C2=O)o1 34718869 YASXKQOFHILDPQ-JYRVWZFOSA-N 401.331 2.076 0 40 HEAB C[C@H]1CCc2c(sc(NC(=O)CN3CCN(C(=O)C(C)(C)C)CC3)c2C(N)=O)C1 35313306 DERCGPTZPUGBPO-ZDUSSCGKSA-N 420.579 2.101 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(C(=O)C[C@@H](C)NC(=O)c3ccccc3)CC2)cc1 37471598 RCDFSIDHTCAWHY-LJQANCHMSA-N 422.529 2.286 0 40 HEAB COc1ccc(OC)c(NC(=O)CNC(=O)[C@H]2c3ccccc3C(=O)N2C2CC2)c1 48303042 NOGLUSZENJJESY-HXUWFJFHSA-N 409.442 2.118 0 40 HEAB CC(=O)NCc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc3n2CCCCC3)s1 48303643 JZWHFUOUJQOGER-OAHLLOKOSA-N 423.564 2.228 0 40 HEAB COc1ccc(-c2cc3nn(CC(=O)NCc4ccc(F)cc4)c(=O)n3c(C)n2)cc1 65196717 XJSVHOMVGOIJCD-UHFFFAOYSA-N 421.432 2.331 0 40 HEAB Cc1nc2nc([C@@H]3CCCN(C(=O)Cn4ccnc4)C3)cc(C(F)(F)F)c2c(=O)[nH]1 72350875 PKKBMALKECJHCW-GFCCVEGCSA-N 420.395 2.248 0 40 HEAB C[C@H]1Cc2cc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccc(F)cc3)ccc2O1 72391753 CAHAHWDQTXTZAN-AWEZNQCLSA-N 406.479 2.428 0 40 HEAB COCCCN(C(=O)Cc1ccc(F)c(Br)c1)[C@@H]1CCS(=O)(=O)C1 89410240 WMGTWKPIZZYHFL-CYBMUJFWSA-N 422.316 2.183 0 40 HEAB O=C(Nc1ccc2oc(=O)n(CC(=O)N3CCCCC3)c2c1)[C@@H]1CCCc2cn[nH]c21 89807353 GFBMTTGUEVMYJW-MRXNPFEDSA-N 423.473 2.389 0 40 HEAB Cn1nc(N2CCC(C(=O)NCCc3csc(-c4ccccc4)n3)CC2)ccc1=O 96119214 SDEYWJFEAWTLOE-UHFFFAOYSA-N 423.542 2.479 0 40 HEAB CN1CC(=O)N(c2cccc(F)c2)C[C@@]12CCN(S(=O)(=O)Cc1ccccc1)C2 96237984 QBDWVXSMXFBYHH-NRFANRHFSA-N 417.506 2.079 0 40 HEAB CCNS(=O)(=O)c1cc(F)ccc1NS(=O)(=O)c1cccc2cccnc12 97162348 OPDPOKIFTIBLBT-UHFFFAOYSA-N 409.464 2.473 0 40 HEAB NC(=O)C1CCN(C(=O)[C@@H]2[C@@H]3CC[C@]4(CC(=O)c5cc(Cl)ccc5O4)[C@H]32)CC1 100123855 OJKJRCDGIWWPDW-JBYCIGCPSA-N 402.878 2.424 0 40 HEAB CCc1ccc(NC(=O)CN2C(C(=O)OC)=C(O)c3sccc3S2(=O)=O)cc1 100143187 YRFXODAWJZXBAN-UHFFFAOYSA-N 422.484 2.353 0 40 HEAB COC(=O)Cn1/c(=N/C(=O)[C@@H]2COc3ccccc3O2)sc2cccc(OC)c21 100910699 UHNNXCVTKXQIDI-ANNUQZOISA-N 414.439 2.152 0 40 HEAB CC(C)COC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102082630 QAZXCDJTFJOHJY-DOVHUEEUSA-N 422.481 2.491 0 40 HEAB C=C1c2cc3c(cc2C[C@H]2N1C(=O)[C@H](C)N1C(=O)c4ccccc4[C@@]21O)OCCCO3 102817775 UXSPXGUJOHSEOX-XHCKBEORSA-N 418.449 2.275 0 40 HEAB Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc(Br)cc3)[C@@]2(N)C(=O)O)cc1 218231285 RYCVXSMFKBBOER-VYDXJSESSA-N 410.289 2.479 0 40 HEAB COc1cccc(OCCNC(=O)[C@@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)c1 224006165 SLPODPCVLMONNM-CQSZACIVSA-N 410.467 2.184 0 40 HEAB CC(=O)N1CCC(N2CCN3[C@H](CN(C(=O)c4ccccc4F)CC3(C)C)C2)CC1 253406033 UCRWMKWDQMVPNM-IBGZPJMESA-N 416.541 2.057 0 40 HEAB biogenic,in-vitro CC(=O)N[C@H]1CC2(CCN(C(=O)COc3ccc(Cl)c(C)c3)CC2)OC[C@]1(C)O 257323198 WJDIERDGENSEHD-ICSRJNTNSA-N 424.925 2.064 0 40 HEAB CN(C)C(=O)N1CCC2(CC1)CN(C(=O)Cc1ccsc1)Cc1cn(C)nc12 306134461 NOKKWPFDHUSTSI-UHFFFAOYSA-N 401.536 2.082 0 40 HEAB C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)NCc1nnc2n1C[C@H](C(F)(F)F)CC2 390831720 UJMIJPCZBRHHIE-GHMZBOCLSA-N 412.368 2.215 0 40 HEAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408653738 FPCJFKAAVVTYCN-LKGZUJRASA-N 424.497 2.489 0 40 HEAB CCn1cc(-c2noc(CNC(=O)[C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)n2)cn1 575414284 ASTBCADQMCFWSZ-HNNXBMFYSA-N 408.462 2.239 0 40 HEAB Cc1cc(C)n(-c2cc(N3C[C@H]4CN(C(=O)c5c(C)noc5C)C[C@@H]4C3)ncn2)n1 585615904 NLEVCYVEUPLMGV-IRXDYDNUSA-N 407.478 2.092 0 40 HEAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1cccs1 1470255 FEJJNSXFVKSMCS-IHWMJMDHSA-N 400.481 2.371 0 40 HEAB CCOC(=O)C1CCN(c2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)CC1 2111013 VRFFTCJYPRIJKT-UHFFFAOYSA-N 413.474 2.263 0 40 HEAB biogenic COc1ccc(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)cc1Cl 3271981 GDDLACICYXVSAZ-UHFFFAOYSA-N 401.806 2.391 0 40 HEAB Cc1sc2nc(COC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)[nH]c(=O)c2c1C 3281864 SIOCYHTYLXTHBP-JTQLQIEISA-N 411.439 2.329 0 40 HEAB COC(=O)c1cc(NC(=O)Cc2cc(OC)c(OC)c(OC)c2)cc(C(=O)OC)c1 3565656 RAQZTRPQCJGQHZ-UHFFFAOYSA-N 417.414 2.467 0 40 HEAB COCCNC(=S)N(CCCN(C)C)Cc1cc2c(C)cc(C)cc2[nH]c1=O 4162015 YMUKTXHVRVOVRZ-UHFFFAOYSA-N 404.580 2.420 0 40 HEAB CCOCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cccc(Cl)c2)n(C)c1=O 4249465 WZZVMAIENFBOOR-CYBMUJFWSA-N 417.897 2.374 0 40 HEAB COc1ccccc1-n1cnnc1SCC(=O)NC[C@@H]1COc2ccccc2O1 5068538 MHYKHZHWNSNZSB-CQSZACIVSA-N 412.471 2.324 0 40 HEAB Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)NC[C@H]2CCCO2)n1 5254851 KWYPTBQTEUHOSY-GOSISDBHSA-N 407.474 2.008 0 40 HEAB CNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1CCN(C(C)C)C(C)C 5878390 GTEDCIPVFMHAHS-UHFFFAOYSA-N 419.551 2.063 0 40 HEAB CCOC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)NC(=O)N[C@]1(O)C(F)(F)F 5952921 IDABDNVWDBLHLO-OPQQBVKSSA-N 411.174 2.233 0 40 HEAB COCCCN(CC(=O)NCCc1ccc(OC)cc1)S(=O)(=O)c1ccccc1 6111937 AANUDFIJUSNIBK-UHFFFAOYSA-N 420.531 2.081 0 40 HEAB CCc1cccc2c(C(=O)COC(=O)c3cc(S(N)(=O)=O)ccc3OC)c[nH]c12 6120749 VNTUSYLFASLEMV-UHFFFAOYSA-N 416.455 2.426 0 40 HEAB Cc1ccccc1-c1noc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)n1 6126558 KILZHROULSCRGY-UHFFFAOYSA-N 400.460 2.040 0 40 HEAB CCn1nnnc1NC(=O)c1cc(Br)cc(Br)c1OC 6711259 KCJUSGOGVIZECL-UHFFFAOYSA-N 405.050 2.479 0 40 HEAB Cc1cc(C(=O)Cn2nnc(-c3cccc(F)c3)n2)c(C)n1[C@H]1CCS(=O)(=O)C1 6882361 POGZZWGBEITGMR-INIZCTEOSA-N 417.466 2.140 0 40 HEAB CCOc1ccc(NC(=O)Cc2c(C)n[nH]c2C)cc1S(=O)(=O)N1CCCC1 8132420 BHSBNVGZHOYZLR-UHFFFAOYSA-N 406.508 2.391 0 40 HEAB O=C(O)[C@H]1Sc2[nH]c(=O)sc2[C@@H]2c3cc(Br)ccc3OC(=O)[C@@H]12 9075413 YADKFDAQGLEUEA-MRTMQBJTSA-N 414.258 2.425 0 40 HEAB COc1cc(CNC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc(OC)c1OC 9888391 HNBWDMIVXFOPAV-UHFFFAOYSA-N 400.353 2.209 0 40 HEAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N(C)[C@H]1CCS(=O)(=O)C1 10042964 GPMLQVVQVDBFCB-HNNXBMFYSA-N 400.504 2.077 0 40 HEAB O=C(Nn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc(Br)o1 10251326 ZFEMHQDUCUJUDB-UHFFFAOYSA-N 400.192 2.322 0 40 HEAB O=C(Nc1ccc2c(c1)OCCO2)c1cc(Br)ccc1-n1cnnn1 12391197 MMXXHESPXQKUKV-UHFFFAOYSA-N 402.208 2.448 0 40 HEAB CCOc1ccc(NCC(=O)Nc2cc(C)on2)cc1S(=O)(=O)N1CCCC1 12546188 TXJSMZVBABGOQZ-UHFFFAOYSA-N 408.480 2.217 0 40 HEAB Cc1ccc(Nc2nc(N)nc(COC(=O)[C@H]3CC(=O)N(Cc4ccco4)C3)n2)cc1 12554802 HONWLAHICHUSCL-AWEZNQCLSA-N 422.445 2.191 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCOc3ccccc3F)CC2)cc1 12993389 CANFKQLFFSRNTQ-UHFFFAOYSA-N 421.494 2.229 0 40 HEAB CCc1nc(SCC(=O)N2CCNC(=O)C2(C)C)c2cnn(-c3ccccc3)c2n1 13561680 XAUGSPWRVBNELM-UHFFFAOYSA-N 424.530 2.207 0 40 HEAB O=C(C1CC1)N1CCN(Cn2nc(-c3ccccc3)cc(C(F)(F)F)c2=O)CC1 14168560 SDIVGUBSLSPCRA-UHFFFAOYSA-N 406.408 2.441 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)NCC3CCCCC3)CC2)s1 15097833 VPHNOUOHGFGOIZ-INIZCTEOSA-N 413.609 2.448 0 40 HEAB Cc1nnc2sc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nn2c1=O 16975625 DAPUVPKBWLVOSV-UHFFFAOYSA-N 417.394 2.484 0 40 HEAB Cc1ccc2c(c1)C(=O)NC[C@]1(CCC(=O)N([C@H](C)C(=O)NC(C)(C)C)CC1)O2 19218916 NAQXGJUQFLCISD-IVZQSRNASA-N 401.507 2.172 0 40 HEAB CCN1C[C@H](C(=O)N2CCC[C@@H]([C@@H]3C[C@H](C(F)F)n4nc(C)cc4N3)C2)CC1=O 19526892 TUMZMKDHLWMHCW-LVQVYYBASA-N 409.481 2.289 0 40 HEAB Cn1cc2c(n1)[C@H](C(=O)Nc1nccs1)CN(C(=O)CCCc1ccccn1)C2 19701384 LZTGAPVZBUNCHI-MRXNPFEDSA-N 410.503 2.359 0 40 HEAB NC(=O)c1c(NC(=O)CN2CCN(Cc3ccccc3)CC2)sc2c1CCCC2 19790488 LIUJLDJHGIIUQV-UHFFFAOYSA-N 412.559 2.482 0 40 HEAB COc1ccc(CNC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1OC 20035393 BBCHRYBRLCWBQT-UHFFFAOYSA-N 406.504 2.403 0 40 HEAB CC(C)NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)OCCO3)cc1 22227252 OPAQYJIVWNHULS-UHFFFAOYSA-N 404.488 2.117 0 40 HEAB Cc1ccc(CN2C[C@H](C(=O)O[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2=O)cc1 22556147 SRISIKOMUSDUSA-CRAIPNDOSA-N 423.469 2.013 0 40 HEAB Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 25054815 PFJCMCYCYYHRSL-UHFFFAOYSA-N 404.488 2.093 0 40 HEAB CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2C(=O)NCc2ccccc2)C1 25907039 RNZNSPRLBBEBPH-KRWDZBQOSA-N 415.515 2.227 0 40 HEAB O=C(CCSCCN1C(=O)c2ccccc2C1=O)NC(=O)NCc1ccccc1 27183669 VVZXRTWYVJIEKW-UHFFFAOYSA-N 411.483 2.432 0 40 HEAB Cc1oc2ncn(C)c(=O)c2c1C(=O)OCC(=O)N(CC(F)(F)F)[C@@H](C)C1CC1 28180539 WFBIRTRSZYIACC-VIFPVBQESA-N 415.368 2.181 0 40 HEAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N(Cc1ccco1)CC(F)(F)F 32814189 OXVDKNLROWBLHG-UHFFFAOYSA-N 402.350 2.015 0 40 HEAB CC(C)C[C@H](NC(=O)[C@H]1CC(=O)N(c2cccc(Br)c2)C1)C(=O)N(C)C 32931680 SWNFAVKNZLDNOY-BBRMVZONSA-N 424.339 2.421 0 40 HEAB CN(Cc1ccccc1)C(=O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 38292143 FRIRTSGTVWKYLN-SFQUDFHCSA-N 413.543 2.263 0 40 HEAB CN(C)S(=O)(=O)c1ccc(I)c(C(=O)NC2CCCC2)c1 40140221 XCMSZHVXJKRFLT-UHFFFAOYSA-N 422.288 2.214 0 40 HEAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(CC(C)C)c(=O)c3ccccc32)cc1 40478611 VGKIJXAQVYLFBM-UHFFFAOYSA-N 409.442 2.245 0 40 HEAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N[C@H]1CCCN(c2ncccn2)C1 46422975 DHEKCCRDRFMNAO-LBPRGKRZSA-N 415.803 2.096 0 40 HEAB CCCCNC(=O)[C@@H]1CC[C@@H](C)N(S(=O)(=O)c2ccsc2C(=O)OC)C1 48313136 MXGAZTLHFAMONG-CHWSQXEVSA-N 402.538 2.240 0 40 HEAB O=c1n(Cc2nc(-c3ccc4c(c3)OCO4)no2)nc2ccc(-c3ccccc3)nn12 49399465 IAIPSORSOWCXOP-UHFFFAOYSA-N 414.381 2.385 0 40 HEAB Cc1ccc(CNC(=O)CN2C(=O)N[C@@H](c3ccc(C)cc3)C3=C2COC3=O)cc1 49403092 VKWIKQAZGPOWDT-NRFANRHFSA-N 405.454 2.497 0 40 HEAB COc1ccccc1NC(=O)[C@@H]1CC(O)=Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 49551810 GGZWQNKFRNTCBK-CQSZACIVSA-N 420.425 2.308 0 40 HEAB CS(=O)(=O)c1ccc(-n2nnnc2COc2ccccc2Br)cc1 59926736 UQNYDIYSJROUTE-UHFFFAOYSA-N 409.265 2.407 0 40 HEAB CC(=O)Nc1ccc(N2C(=O)C/C(=C\c3ccc4c(c3)n(C)c(=O)n4C)C2=O)cc1 71279525 QXKNBTLIGSCEEQ-XNTDXEJSSA-N 404.426 2.182 0 40 HEAB CC(=O)Nc1ccc(CN2CCc3c(O)nc(N4C[C@H](C)O[C@@H](C)C4)nc3C2)cc1 72347267 FNYKUOLKYZUBGW-GJZGRUSLSA-N 411.506 2.313 0 40 HEAB O=C1C[C@@H](NCc2ccncc2)C(=O)N1c1ccccc1I 101621602 ZOUWTUJRALNAIW-CYBMUJFWSA-N 407.211 2.108 0 40 HEAB O=C1N[C@@]2(C[C@H]3CC[C@H]2C[C@H]3C(=O)NCC(=O)N2CCCCC2)Oc2ccccc21 247743227 PHZVZVUURISLLM-JMDDDVKNSA-N 411.502 2.070 0 40 HEAB Cc1csc([C@@H](Cc2cccs2)NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)n1 247940542 GDWVEXJGWMXIGS-DZGCQCFKSA-N 413.590 2.032 0 40 HEAB COCC(=O)N[C@H]1[C@H](c2ccccc2)N(C(=O)NCc2ccccc2)CC[C@@]1(C)O 514289011 FCXPFXPTHIWRTA-QNWVGRARSA-N 411.502 2.225 0 40 HEAB biogenic,in-vitro CC(=O)N1CCc2cc(S(=O)(=O)N3CCc4nc5ncccc5cc4C3)ccc21 1891354285 FXHGJTMMLKDYQL-UHFFFAOYSA-N 408.483 2.286 0 40 HEAB COc1ccc(NC(=O)C[S@@](=O)CC(=O)Nc2ccc(OC)c(OC)c2)cc1 883680 NZGBGNRUYAWEJU-NDEPHWFRSA-N 406.460 2.038 0 40 HEAB CS(=O)(=O)N(CC(=O)NCc1ccncc1)Cc1ccc(Cl)c(Cl)c1 4937786 MRRVVLDUROQJLR-UHFFFAOYSA-N 402.303 2.466 0 40 HEAB COc1ccc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)Nc4ccccc4)[C@H]3S2)cc1 8253628 VECYIDFEYGLZGX-XCDZQEORSA-N 413.499 2.328 0 40 HEAB biogenic,in-vitro COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1nc2ccccc2c(=O)[nH]1 8982279 OCEAJXWHXXWRLL-LJQANCHMSA-N 418.453 2.238 0 40 HEAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N=c1[nH]c2ccccc2[nH]1 9463757 LVDVUODDJZSXRJ-SNVBAGLBSA-N 423.292 2.053 0 40 HEAB CN(C(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)[C@@H]1CCS(=O)(=O)C1 11702019 HDURRVMXEFPYAJ-CQSZACIVSA-N 420.491 2.394 0 40 HEAB CCN(C(=O)[C@@H](C)Nc1ccc(OCC(F)(F)F)cc1)[C@H]1CCS(=O)(=O)C1 11715039 AQTASNLCZLDEGX-OCCSQVGLSA-N 408.442 2.464 0 40 HEAB CN(C(=O)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F)c1ccccc1 12031294 PEPAIVSBFMHFMC-OAHLLOKOSA-N 411.476 2.063 0 40 HEAB Cc1cc(C(F)F)n2ncc(C(=O)N3C[C@H]4CCc5c(nc(C)[nH]c5=O)[C@H]4C3)c2n1 12120084 PCKVUJRRFGAXGW-RISCZKNCSA-N 414.416 2.169 0 40 HEAB CCOc1cc2c(cc1CN1CCC(O)(c3cnc(OC)nc3OC)CC1)OCO2 12186370 CSTUQABPWPDNGX-UHFFFAOYSA-N 417.462 2.105 0 40 HEAB CN(C)CCCn1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)ncc2c1=O 12324339 IHDUEZWGKCEBTM-UHFFFAOYSA-N 410.497 2.209 0 40 HEAB O=S(=O)(c1ccc(NC[C@@H](c2cccs2)N2CCCC2)nc1)N1CCOCC1 12850416 ADZXHAQKWDXVFH-KRWDZBQOSA-N 422.576 2.413 0 40 HEAB CC1=C(C(=O)N2CCN(C)CC2)[C@@H](c2cccc(Br)c2)n2ncnc2N1 13552763 UWQZAHAFQLGSRS-MRXNPFEDSA-N 417.311 2.104 0 40 HEAB CCS(=O)(=O)N1CCCc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc21 13584064 ZRMQVTIDHHANAE-UHFFFAOYSA-N 402.472 2.448 0 40 HEAB C[C@@H](C(=O)N1CCC2(CC1)NC(=O)c1ccccc1N2)n1ncc2ccccc2c1=O 19078158 TXVDOGXUSWXTAS-HNNXBMFYSA-N 417.469 2.132 0 40 HEAB COc1ccc2c(c1)N[C@H](C1CCN(C(=O)c3ccc(C)o3)CC1)NS2(=O)=O 19216242 OPNSYOGWKOZLNH-SFHVURJKSA-N 405.476 2.179 0 40 HEAB O=C(CCn1ncc2ccccc21)N1CCO[C@@H](c2nc(-c3ccncc3)no2)C1 19376605 JSLLPTOJKAQFOW-GOSISDBHSA-N 404.430 2.472 0 40 HEAB CCOC(=O)[C@](Nc1ccccn1)(NS(=O)(=O)c1ccccc1)C(F)(F)F 20841148 UVTUUQPIAPHRJJ-HNNXBMFYSA-N 403.382 2.294 0 40 HEAB O=c1oc2ccccc2n1CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 20988235 UENIHZXIJFVVGD-UHFFFAOYSA-N 407.879 2.212 0 40 HEAB Cc1nnc(NC(=O)CN2CCN(Cc3ccc(Br)s3)CC2)s1 22822326 OMVWLOVFGUGJJJ-UHFFFAOYSA-N 416.370 2.427 0 40 HEAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(C/C=C/c3ccccc3)CC1)C2=O 23652513 SXQXXGHZMXWGGX-XLANOFSKSA-N 424.545 2.345 0 40 HEAB CCN1CCN(C(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)CC1 24608065 YHQXUBYYZNMOFC-UHFFFAOYSA-N 403.479 2.166 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CN(C)[C@@H](C)C(=O)NC(=O)NC1CCCC1 26475321 ICFOPGPBYLGGJZ-LBPRGKRZSA-N 410.902 2.376 0 40 HEAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)N(C)C)cc2C)c1 28207492 QDYDUUFIHHLZGL-UHFFFAOYSA-N 408.476 2.280 0 40 HEAB COc1ccc(C(=O)Cn2c(=O)c3ccc(C(F)(F)F)nc3n(C)c2=O)c(OC)c1 31451668 POECEQCBGFSXNT-UHFFFAOYSA-N 423.347 2.014 0 40 HEAB NC(=O)[C@H]1CC(C(=O)NC[C@H](c2ccccc2)N2CCCC2)=NN1c1ccccc1 32772373 ONLRHEJXXVVRJQ-NHCUHLMSSA-N 405.502 2.060 0 40 HEAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2cnn(-c3ccccc3)n2)cc1 32854682 KZJBQVOWMIIDKT-UHFFFAOYSA-N 413.503 2.025 0 40 HEAB CN(C(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)[C@H]1CCS(=O)(=O)C1 32856125 ZFFSJOLVAXABQR-GXFFZTMASA-N 422.450 2.154 0 40 HEAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCN(C[C@H]3CCCO3)CC2)CC1 32987898 SAXFXRLTODRJIS-HYGBKTPJSA-N 411.546 2.262 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)N(C1=CCCCC1)C1CC1 35400164 BVMZOJYHNXMYNE-UHFFFAOYSA-N 403.548 2.442 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NCc2ccco2)CC1 39536303 PLSTZKNLGIPKNR-UHFFFAOYSA-N 419.503 2.210 0 40 HEAB Cn1ccnc1CCNS(=O)(=O)c1ccc(Br)cc1Br 40640809 WJLCKDLNEKVCCE-UHFFFAOYSA-N 423.130 2.466 0 40 HEAB CN(CC(=O)N1CCCC1)C(=O)[C@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 47793094 ZMICXOAWCFKSNZ-HNNXBMFYSA-N 411.424 2.135 0 40 HEAB Cc1ncc(-c2noc(C)n2)c([C@H]2CCCN(C(=O)[C@@H]3CC(=O)N(C(C)C)C3)C2)n1 72356443 QUUDGPRDIOSLTD-JKSUJKDBSA-N 412.494 2.106 0 40 HEAB COc1ccc(NC(=O)COc2coc(CN3CCOCC3)cc2=O)cc1Cl 72401532 FNBMJWRTXDDCCL-UHFFFAOYSA-N 408.838 2.152 0 40 HEAB Cn1nc(C2CCN(CC(=O)NCCc3ccccc3)CC2)n(-c2ccccc2)c1=O 77100652 ZWIXOMGUTSJKPQ-UHFFFAOYSA-N 419.529 2.109 0 40 HEAB C[C@H](NC(=O)[C@H](C)N1CCC(OCCN2CCOCC2)CC1)c1ccc(F)cc1 78972796 FNXBHKZKWSKYRN-ROUUACIJSA-N 407.530 2.205 0 40 HEAB COc1ccc(S(=O)(=O)N2CC(N[C@@H](C)CCc3ccc4c(c3)OCO4)C2)cc1 95945437 YSKPLRIQNHBEOH-HNNXBMFYSA-N 418.515 2.408 0 40 HEAB CCc1cnc(N2CCC3(CC2)O[C@H](C(=O)N2CCCCC2)Cn2ccnc23)nc1 96144796 SUEVAFWGESUDLG-SFHVURJKSA-N 410.522 2.143 0 40 HEAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O 102269322 CWYAYSFJTFPMPU-IKGGRYGDSA-N 400.475 2.240 0 40 HEAB CCCc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)cc1 225197313 ONPILYMIMGHJRZ-UHFFFAOYSA-N 412.537 2.442 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC[C@H]3CCCO3)C2)cc1C 408557273 GFASQZYKJGBOJF-DLBZAZTESA-N 410.536 2.090 0 40 HEAB COCCCNC(=O)CN1C(=O)S/C(=C\c2ccc(OC)c(C)c2OC)C1=O 409208870 CTWRNYTXOQMPLK-GDNBJRDFSA-N 408.476 2.201 0 40 HEAB COc1ccc(CCN2C(=O)[C@H](C(N)=O)[C@H]3c4ccccc4O[C@@]24CCOC[C@@H]34)cc1 604404651 IIMGAEDPTYWXIK-SODVOOIJSA-N 422.481 2.090 0 40 HEAB biogenic Cc1cc(C)nc(N2CCCN(c3ccc4nnc(-c5ccncc5)n4n3)CC2)n1 1775973822 GQGZMTMKMQJOJJ-UHFFFAOYSA-N 401.478 2.310 0 40 HEAB CCc1nnc2ccc(N3C[C@@H]4CN(C(=O)Cc5ccc(Cl)cc5)C[C@H]4C3)nn12 1888918279 GEYORBAIDVHYDQ-HZPDHXFCSA-N 410.909 2.477 0 40 HEAB CC(=O)Nc1ccc(-n2nnnc2SCC(=O)Nc2ccc(N(C)C)cc2)cc1 1361375 DSJLXZJIKAQOII-UHFFFAOYSA-N 411.491 2.418 0 40 HEAB COc1cccc(OC)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 2280365 ZGSSKVVUBANWAG-UHFFFAOYSA-N 404.488 2.159 0 40 HEAB Cc1cc(C)cc(NC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2ccccc2)c1 4568945 ZGBIGTQZQKRVMG-GOSISDBHSA-N 415.515 2.211 0 40 HEAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)NC[C@H]1CCCO1 4694953 FZGFHIBLQPORBP-LJQANCHMSA-N 402.516 2.215 0 40 HEAB C/C=C/Cn1c(=O)c2c(nc3n2CCN3c2cc(Cl)ccc2OC)n(C)c1=O 4945160 VTQHDCXMXUVRDY-SNAWJCMRSA-N 401.854 2.287 0 40 HEAB C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(C)C[C@@H]1COc2ccccc2O1 5118867 FWHDRWBJYMHNFX-PZJWPPBQSA-N 409.530 2.491 0 40 HEAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1CCCCC1 5570483 CJAHTSBRVUTTPP-ZDUSSCGKSA-N 416.927 2.389 0 40 HEAB CCc1ccc(-c2n[nH]c(SCC(=O)N(CC)[C@@H]3CCS(=O)(=O)C3)n2)cc1 6168866 QYFDUOCDXQWVMC-OAHLLOKOSA-N 408.549 2.162 0 40 HEAB COC(=O)CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 7779406 ITGRYPIDRVKISI-UHFFFAOYSA-N 402.900 2.198 0 40 HEAB Cc1c(N(Cc2ccccc2F)S(=O)(=O)N(C)C)c(=O)n(-c2ccccc2)n1C 8480603 CTELXYPULAVSIK-UHFFFAOYSA-N 418.494 2.437 0 40 HEAB Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H]4C=CS(=O)(=O)C4)c(C)c3cc2c1C 8764403 ZXFUMABVPVBWPL-CYBMUJFWSA-N 401.440 2.434 0 40 HEAB biogenic NC(=O)c1ccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccccc3)n2)cc1 9828739 KCGFRMVZMPVINY-UHFFFAOYSA-N 416.484 2.224 0 40 HEAB COc1ccccc1N(CC(F)(F)F)C(=O)CN1C(=O)C(=O)N(CC(C)C)C1=O 10534309 IBDCVUVWYONVBL-UHFFFAOYSA-N 415.368 2.037 0 40 HEAB O=C(Nc1nnc([C@@H]2CCCO2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 10970504 AWWCWBJMAYDYQE-HNNXBMFYSA-N 406.464 2.348 0 40 HEAB COc1ccc2c(c1)OC1(CCN(C(=O)Cc3ccccc3OC)CC1)CNC2=O 12225934 ZQCOCONTLOARFY-UHFFFAOYSA-N 410.470 2.430 0 40 HEAB C[C@]12CN(S(=O)(=O)c3ccc(Cl)s3)C[C@H]1NC(=O)c1ccccc1C2=O 12407733 KAIFZPRQKCVKDK-PXAZEXFGSA-N 410.904 2.407 0 40 HEAB CN(C)c1nc(N)nc(COC(=O)COc2ccc(Cl)cc2Br)n1 12940789 SORJZBQBNGOIIF-UHFFFAOYSA-N 416.663 2.058 0 40 HEAB O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2CCCN21 13557043 AAKGTZXZVGGWGH-RZXSNQJFSA-N 418.449 2.293 0 40 HEAB COc1cc2cc(C(=O)N[C@@H](C)C(=O)Nc3ccccn3)n(C)c2c(OC)c1OC 13690559 QGWJMYUGQSJXTC-LBPRGKRZSA-N 412.446 2.356 0 40 HEAB CC(C)C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C1=O 14180943 IPUJZXKNKQJMQX-QFIPXVFZSA-N 408.458 2.217 0 40 HEAB CCOc1c(C)cnc2c1c(=O)n(CC(=O)Nc1ccc(Cl)cc1)c(=O)n2C 15880428 DDCBIGQBPMDMRG-UHFFFAOYSA-N 402.838 2.094 0 40 HEAB CCCN(C(=O)c1ccccc1I)[C@H]1CCS(=O)(=O)C1 15972261 PTALRKYANCRKTG-NSHDSACASA-N 407.273 2.331 0 40 HEAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCc2ccc3c(c2)OCO3)c(C)c1 16267467 WSUDQSKIZSTKER-UHFFFAOYSA-N 404.488 2.277 0 40 HEAB Cc1cc(-c2cnc(C)nc2CN(C)C(=O)c2ccccc2NS(C)(=O)=O)on1 19123516 RNDXFKJYRDLFTO-UHFFFAOYSA-N 415.475 2.392 0 40 HEAB Cc1ncc(-c2ccncc2C)c([C@@H]2CCCCN2C(=O)c2cc(=O)n(C)c(O)n2)n1 19239737 VXJYQJYXQMCECQ-SFHVURJKSA-N 420.473 2.322 0 40 HEAB C[C@@H]1CCc2onc(C(=O)N3CCC[C@@H](c4nc(O)c5c(n4)CCN(C)C5)C3)c2C1 19497115 FFVKRDIZNWKYLF-ZIAGYGMSSA-N 411.506 2.303 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)N2CCCC[C@H]2c2n[nH]cc2-c2ccncc2)CC1 19572314 GAGFEJTVNAMVRP-SFHVURJKSA-N 417.535 2.197 0 40 HEAB CNc1nc([C@H]2CCCN2C(C)=O)nc2c1CCN(S(=O)(=O)C1CCCCC1)C2 19752897 VYFUFIRDOFMZAC-GOSISDBHSA-N 421.567 2.222 0 40 HEAB CN(CCO)C(=O)c1cc([C@H]2CN(Cc3ccccn3)CCO2)nc2ccccc12 19754331 JURYLJTVQREJIK-JOCHJYFZSA-N 406.486 2.268 0 40 HEAB CCn1c(C)cc(O)c([C@@H](c2ccc(Cl)cc2)N2CCN(CCO)CC2)c1=O 22697066 MVFPHJPGAMRSIP-HXUWFJFHSA-N 405.926 2.235 0 40 HEAB CC(=O)N(c1ccccc1)c1nc(CN2CCN(CC(=O)NC3CC3)CC2)cs1 23248506 IFTPNHDBZPMBSF-UHFFFAOYSA-N 413.547 2.224 0 40 HEAB CCS(=O)(=O)c1ccc(O)c(NC(=O)[C@H](C)NC(=O)OCc2ccccc2)c1 28813793 QIDOFBFFJMMDFZ-ZDUSSCGKSA-N 406.460 2.439 0 40 HEAB CC(C)Cn1c(SCC(=O)NCCCN2CCCC2=O)nc2ccccc2c1=O 32910380 YHWPHGUNVXKYBB-UHFFFAOYSA-N 416.547 2.273 0 40 HEAB CSc1nc(N2CCCC2)c2cc(C(=O)NCCN3CCOCC3)sc2n1 38280050 CEQLRVBWJBGGAF-UHFFFAOYSA-N 407.565 2.075 0 40 HEAB COc1ccc(CNC(=O)Cn2c(COc3ccc(OC)cc3)nc(C)cc2=O)cc1 51319397 JEMKHKCKJWGQKI-UHFFFAOYSA-N 423.469 2.464 0 40 HEAB COc1ccc(CN2CCc3c(O)nc(N4C[C@H](C)O[C@@H](C)C4)nc3C2)cc1OC 72347246 HNWYZLRSMBNKMP-GJZGRUSLSA-N 414.506 2.371 0 40 HEAB Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC1CCN(S(=O)(=O)C2CC2)CC1 77200925 UCVRAUIAAYIBPH-UHFFFAOYSA-N 420.510 2.160 0 40 HEAB COC(=O)NCCC(=O)Nc1ccc(-c2n[nH]c(CNC(=O)OC(C)(C)C)n2)cc1 78993812 DAHHZLHTZOYPHY-UHFFFAOYSA-N 418.454 2.181 0 40 HEAB COc1cccc(C[C@@H](NC(=O)C(=O)Nc2cnn(-c3ccncc3)c2)C2CC2)c1 95461202 DKFLAKGUEWHLRH-HXUWFJFHSA-N 405.458 2.352 0 40 HEAB O=C(c1ccsc1)N1CCC2(CC1)O[C@@H](C(=O)N1CCCC1)Cn1ccnc12 96036839 SOGDLMWZSBDMPV-MRXNPFEDSA-N 400.504 2.097 0 40 HEAB Cc1nc(CNS(=O)(=O)c2ccc(OCC(=O)N(C)C)c(Cl)c2)cs1 96193147 BTPINNMDZHZORK-UHFFFAOYSA-N 403.913 2.050 0 40 HEAB COc1cccc(CC(=O)N2CC[C@@]3(C2)CN(c2cccc(F)c2)C(=O)CN3C)c1 96237931 AASYOPNVPVIBSU-HSZRJFAPSA-N 411.477 2.327 0 40 HEAB O=C(NCc1cc(O)n2nc(-c3ccncc3)cc2n1)[C@H]1OCCc2ccccc21 100744419 BDXUKYKTQXYIPP-NRFANRHFSA-N 401.426 2.427 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCSCc1ccco1)c1ccc(F)cc1F 220084583 MEGSJSLXXVISGW-UHFFFAOYSA-N 404.460 2.373 0 40 HEAB CN(Cc1nc(-c2cccs2)no1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 223345924 AQSDGCGCJGTARY-UHFFFAOYSA-N 420.516 2.218 0 40 HEAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)s1)c1ccccc1 224025371 GQDSVROHEGOOGX-UHFFFAOYSA-N 418.456 2.362 0 40 HEAB COc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 224274962 MRQBBSHYFHENBP-UHFFFAOYSA-N 404.488 2.289 0 40 HEAB Cc1cc(N2CC[C@](O)(CNC(=O)c3ccc(CN4CCCCC4)cc3)C2)ncn1 257282724 OUZSDTQWLVCWSH-QHCPKHFHSA-N 409.534 2.142 0 40 HEAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCN(C)c1ccccc1 260746144 SUWYWNQWTQHTLD-FQEVSTJZSA-N 419.547 2.492 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CC(=O)Nc2ccccc21 408700865 NFBAIWNTVORGIJ-UHFFFAOYSA-N 415.471 2.079 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CCn1c(O)nc3ccccc3c1=O)CC2 524732113 XWESEPOFRWTGMM-UHFFFAOYSA-N 409.442 2.094 0 40 HEAB biogenic O=C(c1csc(-c2ccccc2)n1)N1CCN(c2ccc(-n3cncn3)nn2)CC1 575610966 QEIQRBTZHKWENY-UHFFFAOYSA-N 418.486 2.143 0 40 HEAB CS(=O)(=O)CCN1C(=O)CC[C@@]12CCCN(c1ncc3sccc3n1)CC2 585100329 KFQDGEYANHUTNX-GOSISDBHSA-N 408.549 2.087 0 40 HEAB COc1cc2cc(C(=O)N[C@H](C)C(=O)NCc3ccco3)[nH]c2c(OC)c1OC 620916257 RDEJAXRZRNPVQV-LLVKDONJSA-N 401.419 2.221 0 40 HEAB CCc1nnc2ccc(N3C[C@H]4CN(C(=O)Cc5ccccc5Cl)C[C@@H]4C3)nn12 1888918285 MYPUERUTCUQMFX-HOTGVXAUSA-N 410.909 2.477 0 40 HEAB Cc1cc(C)c2cc(CN(CCO)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2c1 914606 KJGCKJPVVDHVQD-UHFFFAOYSA-N 404.463 2.467 0 40 HEAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccc(Br)cc1 2618023 DXKDCEYCTDGERG-MRXNPFEDSA-N 419.275 2.079 0 40 HEAB CCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 3557198 BFLAGGYONKNSME-UHFFFAOYSA-N 416.499 2.167 0 40 HEAB CC(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC(C)C)[C@H]1c1ccc2c(c1)OCO2 4671029 QWYGVISYQCTGHW-JYLXEMOASA-N 420.458 2.358 0 40 HEAB CC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 5223904 HDEDWNHZBWFQCB-FJSPAIORSA-N 404.503 2.352 0 40 HEAB biogenic,in-vitro COc1ccc(N2C[C@@H](C(=O)N[C@H](C(=O)N3CCCCC3)C(C)C)CC2=O)cc1 5243897 NRKYAUBGWGPYSO-JXFKEZNVSA-N 401.507 2.201 0 40 HEAB CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N1CCn2c1nc1ccccc12)C(C)C)C(=O)O 6624057 WARARBSDTNAOQD-RDJZCZTQSA-N 415.494 2.206 0 40 HEAB biogenic C[C@H](NC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2)C(=O)O 6624068 KCEPQUNGBKBVEH-NSHDSACASA-N 415.442 2.353 0 40 HEAB biogenic O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)Nc1ccc2c(c1)CCC2 7046062 DKGSUNBYQMITLW-LBPRGKRZSA-N 407.517 2.266 0 40 HEAB Cc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2c(C)cccc2C)CC1=O 8038176 RDOAAVNYVHZYFP-QGZVFWFLSA-N 423.469 2.287 0 40 HEAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCc2ccc(OC)nc2)C(C)C)c1 9376587 IIACHCIDKAYQBS-IBGZPJMESA-N 401.463 2.178 0 40 HEAB CCN(C(=O)COC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O)c1ccccc1 10056081 NTBQTSVCWMTPJH-UHFFFAOYSA-N 401.463 2.083 0 40 HEAB CCCN(C(=O)CSc1nnc(-c2cccc(C)c2)n1C)[C@@H]1CCS(=O)(=O)C1 10240909 VIKRWTZBTKNOJA-MRXNPFEDSA-N 422.576 2.308 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)N2CCC(C(=O)c3ccc(O)cc3)CC2)cc1 10464583 QBPDJVPKQVLSMW-UHFFFAOYSA-N 403.460 2.166 0 40 HEAB O=C(CN1Cc2ccccc2C1=O)N1CCC(n2nnc(-c3ccccc3)n2)CC1 12156045 RAOWECKQYSWBNI-UHFFFAOYSA-N 402.458 2.160 0 40 HEAB Cc1ccc(CC(=O)N[C@H](C)C(=O)N2Cc3ccccc3OC[C@H]2CN(C)C)cc1 12366232 NMGWCAXGKIQVFX-WIYYLYMNSA-N 409.530 2.394 0 40 HEAB CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)N3C[C@H](C)O[C@H](C)C3)cc2C1=O 12692124 MIWCQUVPZAHHGJ-GASCZTMLSA-N 416.474 2.121 0 40 HEAB Cc1cc(C(=O)NCc2cccc(NC(=O)C3CC3)c2)cc(S(N)(=O)=O)c1C 12987282 XZFZHCWOGLZRTC-UHFFFAOYSA-N 401.488 2.229 0 40 HEAB COc1cccc(/C=c2\sc3nc(=O)c(Cc4ccccc4Cl)nn3c2=O)c1 13750112 UYRNIYPCFRAGIH-YVLHZVERSA-N 411.870 2.312 0 40 HEAB O=c1ccc(-c2ccc(Cl)cc2)nn1CCCNS(=O)(=O)c1cccnc1 13799222 CZQULTKBBAZUSF-UHFFFAOYSA-N 404.879 2.327 0 40 HEAB C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21 14136025 VCXVRPCCOHUKCJ-IAGOWNOFSA-N 411.502 2.472 0 40 HEAB Cn1c(=O)c2c(nc3n(-c4ccccc4)c(COc4ccccc4)cn23)n(C)c1=O 15109600 JMWHMLTUZLMVJM-UHFFFAOYSA-N 401.426 2.255 0 40 HEAB COC(=O)c1ccc(CN2CCc3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1 15401368 SNDJFXBJQNBYJX-UHFFFAOYSA-N 416.499 2.057 0 40 HEAB CN(C)c1nccc(-c2c[nH]nc2[C@H]2CCCN2C(=O)C[C@H]2CC(C)(C)OC2=O)n1 19460922 WGFZSDHGRFXTCO-XJKSGUPXSA-N 412.494 2.328 0 40 HEAB O=C(O)[C@@H](c1c[nH]c2ccccc12)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 20718413 OWGBLTNCEMEGCT-NHCUHLMSSA-N 421.453 2.278 0 40 HEAB COc1ccc([C@@H](CNS(=O)(=O)c2ccc(F)cc2)N2CCN(C)CC2)cc1 22794992 CSLHDJKUBBKKPT-HXUWFJFHSA-N 407.511 2.101 0 40 HEAB O=C(c1ccc(F)c(F)c1)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1 23134402 KFXMUHVMUGMFLB-UHFFFAOYSA-N 402.380 2.038 0 40 HEAB Cc1cc(SCC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)nc(C)n1 24567878 CVNNBJYLNOGDDX-AWEZNQCLSA-N 411.574 2.463 0 40 HEAB CCn1nnnc1SCC1=C(C(=O)OC)[C@H](c2ccccc2)NC(=O)N1C1CC1 25460672 HDPSMZVOYBMAQA-INIZCTEOSA-N 414.491 2.141 0 40 HEAB Cc1cc(NC(=O)c2ccc(OCC(F)(F)F)nc2)n([C@H]2CCS(=O)(=O)C2)n1 32752850 LETSUCPNWOKJDI-LBPRGKRZSA-N 418.397 2.140 0 40 HEAB CC(=O)Nc1cccc(-n2nnnc2SCc2cc(=O)n3c(C)csc3n2)c1 32772338 QHYSKTMMVWCHBT-UHFFFAOYSA-N 413.488 2.291 0 40 HEAB Cc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1S(=O)(=O)N1CCOCC1 32999425 HDOWGIUWFGCPDP-UHFFFAOYSA-N 423.579 2.055 0 40 HEAB COc1ccc(/C=c2/sc3n(c2=O)[C@@H]2c4ccccc4O[C@](C)(N=3)[C@@H]2C(C)=O)cc1 36612806 JEZWCRRHSVSZFM-FEAHZVJVSA-N 420.490 2.284 0 40 HEAB COc1ccccc1CCCNC(=O)[C@H]1CCN(S(C)(=O)=O)c2ccccc2O1 44906750 RBQVJONFOMWSAS-HXUWFJFHSA-N 418.515 2.361 0 40 HEAB Cc1cc(C)n(-c2ccc(CNC(=O)CCn3cnc4sccc4c3=O)cn2)n1 46311004 ASRWUXZLJVIDIY-UHFFFAOYSA-N 408.487 2.362 0 40 HEAB CCn1c(=O)[nH]c2cc(C(=O)N[C@H]3CCN([C@@H](C)c4ccccc4)C3)ccc2c1=O 54228142 YDZAUDIAHMYCJJ-YJBOKZPZSA-N 406.486 2.275 0 40 HEAB CC(C)n1nccc1C(=O)N1CCC[C@@H]([C@@H]2Nc3ccccc3S(=O)(=O)N2)C1 72342594 WUSQDKSZISRWJE-RDTXWAMCSA-N 403.508 2.046 0 40 HEAB COc1ccccc1CNC(=O)c1cnc([C@H]2CCCN2C(=O)c2cc[nH]n2)nc1C 72345396 UQTMJIDBJBGCKZ-GOSISDBHSA-N 420.473 2.424 0 40 HEAB Cn1cnc(S(=O)(=O)N2CC[C@@H](c3cc(CCOc4cccc(F)c4)[nH]n3)C2)c1 72371766 VUYXWQWNIYAPQL-CQSZACIVSA-N 419.482 2.082 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](c3ncccc3S(C)(=O)=O)C2)cc1 72394215 SVZADBZUUSMWMN-INIZCTEOSA-N 422.528 2.256 0 40 HEAB COc1cc(CN2CC[C@@H](c3cc(=O)[nH]c(N4CCCC4)n3)C2)cc(OC)c1OC 72394667 JILBVJPWHJHKNR-MRXNPFEDSA-N 414.506 2.385 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](C(N)=O)c3ccc(Cl)cc3)CC2)s1 95348609 KCELIRGRYHXZGD-MRXNPFEDSA-N 413.952 2.243 0 40 HEAB CC(=O)N1CCC(C2CCN([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)CC1 101427952 DFFNIYZASYWUKK-FQEVSTJZSA-N 401.482 2.428 0 40 HEAB CCCNC(=O)[C@H]1CCCN([C@H](C)C(=O)N(C)CC(=O)Nc2ccccc2CC)C1 106169420 XCVJZHWMPQMWIY-MJGOQNOKSA-N 416.566 2.273 0 40 HEAB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCC(C(N)=O)CC3)c2)c1 224135597 KLYFVMJZAHOYRY-UHFFFAOYSA-N 415.515 2.158 0 40 HEAB Cc1cc(CNS(=O)(=O)c2cc(Cl)ccc2Cl)nc(N2CCOCC2)n1 224231291 FERHKGOCCVCDAX-UHFFFAOYSA-N 417.318 2.407 0 40 HEAB CCS(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(CN3CCCCC3)cc2)C1 224534124 PUIRUJZEIFZPJT-HXUWFJFHSA-N 407.580 2.350 0 40 HEAB CN(CC(=O)N1[C@H]2CC[C@H]1CC(O)(Cn1ccc3ccncc31)C2)Cc1cccnc1 248136370 RWGBNGSCAHRWIS-SFTDATJTSA-N 419.529 2.448 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)NCc3cc(-c4cccnc4)nn3C)CC2=O)cc1 253473723 XNNXYBRFNWEGKH-INIZCTEOSA-N 405.458 2.160 0 40 HEAB Cc1ncc(C(=O)N[C@@H]2CC[C@@]3(CO)C[C@H](c4ccccc4)C[C@](C)(O3)[C@H]2O)cn1 257221722 DQGWBSGKJOPEIQ-VECFNVCKSA-N 411.502 2.122 0 40 HEAB CC(=O)N1CCC[C@@H]1c1nc(C(=O)N2CCN(c3ccncc3)CC2)c2ccccn12 306133006 LYOZVNXBQQRICX-HXUWFJFHSA-N 418.501 2.375 0 40 HEAB Cc1cn2c(=O)c(C(=O)N3CCO[C@@]4(CCCC[C@@H]4N4CCCC4)C3)cnc2s1 306137736 REOOPRHAUYYKKO-UWJYYQICSA-N 416.547 2.314 0 40 HEAB COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OC 409148198 OXKXIKXEBXQVHL-VZUCSPMQSA-N 415.807 2.021 0 40 HEAB COC(=O)c1cc(S(=O)(=O)N2CCC=C(c3ccco3)C2)c(C(=O)OC)s1 509109342 JOBVABLBRIDTQK-UHFFFAOYSA-N 411.457 2.392 0 40 HEAB O=S1(=O)CC[C@H](N(Cc2ccco2)S(=O)(=O)c2cccc3cccnc23)C1 575426068 LUAMEGFCQZKIRI-HNNXBMFYSA-N 406.485 2.206 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CC3(C[C@@H](NC4CCCC4)CS3)C2)c1 2056223588 UOAIQWNCLBHNEN-OAHLLOKOSA-N 412.577 2.485 0 40 HEAB O[C@@H](CNc1ccccn1)COc1ccc(OC[C@H](O)CNc2ccccn2)cc1 848889 IWSFHQAHRDETLQ-HDICACEKSA-N 410.474 2.180 0 40 HEAB COc1cccc(NC(=O)C(=O)[C@H](C(C)=O)c2nc3ccc(Cl)cc3[nH]c2=O)c1 1626544 DIYOZQSDQNTJCS-MRXNPFEDSA-N 413.817 2.466 0 40 HEAB C[C@@H](C(=O)OCC(=O)Nc1nc2c(s1)CCCC2)N1C(=O)C(=O)c2ccccc21 2746266 FVINMPXTCLMCGO-NSHDSACASA-N 413.455 2.122 0 40 HEAB CCN(C(=O)CSc1nnc(C)n1-c1cccc(C)c1)[C@H]1CCS(=O)(=O)C1 5358697 GHCZXMAMQLGAOI-INIZCTEOSA-N 408.549 2.012 0 40 HEAB O=C(NC[C@H](O)c1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 9184380 NBXCRQOYDBKEON-APWZRJJASA-N 406.479 2.076 0 40 HEAB CC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 9305953 NFFYVVVDRPGJNK-CHWSQXEVSA-N 403.323 2.113 0 40 HEAB CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc(C(=O)N(C)C)cc3)ccc21 10515645 ZUXJYPXPARWRBE-UHFFFAOYSA-N 401.488 2.488 0 40 HEAB Cc1cc(NC(=O)[C@@H](C)Sc2nnc(N3CCCC3)n2C[C@@H]2CCCO2)no1 10877618 IHUGYNDNWVCXMF-KGLIPLIRSA-N 406.512 2.473 0 40 HEAB CCOC(=O)N1CCN(Cc2ccc(OC[C@@H](O)CN3CCCCC3)cc2)CC1 12725578 GHTYYFHWUZRTGZ-FQEVSTJZSA-N 405.539 2.186 0 40 HEAB Cc1cc(NC(=O)COc2ccc(F)cc2Cl)n([C@H]2CCS(=O)(=O)C2)n1 13007085 FTDYCROOVPIVMJ-LBPRGKRZSA-N 401.847 2.361 0 40 HEAB COc1ccc(S(=O)(=O)NCCCN2CCCCCC2)cc1C(=O)N1CCCC1 13669359 SVNOHSRUPHCQIP-UHFFFAOYSA-N 423.579 2.476 0 40 HEAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1 14637432 OUNKHVCYLFSQPO-KRWDZBQOSA-N 417.531 2.337 0 40 HEAB Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)no1 17088826 FTWRKZMVWGVSTQ-HZPDHXFCSA-N 411.414 2.458 0 40 HEAB O=S(=O)(c1ccc(F)c(F)c1)N1CCO[C@@H](c2nc(-c3ccccn3)no2)C1 19403060 NGNXSTNECKDTEH-OAHLLOKOSA-N 408.386 2.172 0 40 HEAB CCOCCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 19868049 WISXMOYDAAMMIY-UHFFFAOYSA-N 402.944 2.425 0 40 HEAB CC/C(NCCCn1ccnc1)=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 20267703 BWASEXGMFJQIHX-FOCLMDBBSA-N 401.854 2.463 0 40 HEAB O=S(=O)(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(F)cc1F 23977806 UEEUODMOPSTXMT-KRWDZBQOSA-N 400.422 2.456 0 40 HEAB CCSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)s1 25452987 PJQSPXJNMSNYPU-UHFFFAOYSA-N 414.534 2.112 0 40 HEAB CC[C@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1)c1ccc(OC)cc1 30855272 FFBDJVOVPWRGEM-QFBILLFUSA-N 404.488 2.490 0 40 HEAB C[C@H]1CCCN(c2nnc(S[C@@H](C)C(=O)N3CCNC3=O)n2Cc2ccco2)C1 32876427 NWOQARCEZPCKCV-KBPBESRZSA-N 418.523 2.188 0 40 HEAB NC(=O)[C@H]1CCCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)C1 33012151 IJMVZSWGTRZQNR-AWEZNQCLSA-N 415.563 2.104 0 40 HEAB NC(=O)[C@H]1Cc2ccccc2CN1CC(=O)Nc1ccc(Br)cc1F 35300911 MSUOLPYIECJGLE-MRXNPFEDSA-N 406.255 2.439 0 40 HEAB COCCN(Cc1ccco1)C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1 45417198 PJTQCKAXMOZYHR-UHFFFAOYSA-N 412.483 2.495 0 40 HEAB CC(=O)N1CCCN(C(=O)[C@H]2CC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1 47934560 NZXZYKGFEXRQNZ-INIZCTEOSA-N 411.424 2.135 0 40 HEAB COc1cccc(NC(=O)[C@@H]2CC(O)=Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)c1 49551502 XMTHDZJNRCIAKG-MRXNPFEDSA-N 420.425 2.308 0 40 HEAB COCCN(CC(F)F)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 58327260 RSZDSZFINDVXCZ-UHFFFAOYSA-N 402.419 2.112 0 40 HEAB CC(=O)N1CCc2sc(S(=O)(=O)N3CCN(c4ccc(C)cc4)CC3)cc2C1 65196134 NJGULJASMFDORI-UHFFFAOYSA-N 419.572 2.472 0 40 HEAB COc1cc(NC(=O)CN2CCN(C3=NC[C@H](C)S3)CC2)c(OC)cc1Cl 72312012 JHPOUROYUCIDGF-LBPRGKRZSA-N 412.943 2.405 0 40 HEAB COc1ccccc1N1CCN(C(=O)Cn2cc(-c3ccccc3)ncc2=O)CC1 72403518 HFZLZPOOAMXWIR-UHFFFAOYSA-N 404.470 2.268 0 40 HEAB COc1ccc2nnc(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)n2n1 72405064 BOUZZGCGAYSIAJ-UHFFFAOYSA-N 408.506 2.236 0 40 HEAB CCOC(=O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5 100393687 ONBDLKAADLMHFE-UYEQHTOWSA-N 411.498 2.479 0 40 HEAB biogenic,in-vitro CCOC(=O)c1sc2ncc(S(=O)(=O)NCCCN3CC=CC3)cc2c1C 101416872 JOROTVBMATYTAG-UHFFFAOYSA-N 409.533 2.322 0 40 HEAB COc1ccccc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C)S(C)(=O)=O 225032889 GPGSAJVDODDZGA-UHFFFAOYSA-N 421.500 2.013 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)NC1CCN(c2ncnc3c2CCCC3)CC1 225735760 GBELPKYTTXFFSH-UHFFFAOYSA-N 407.474 2.049 0 40 HEAB COc1cc(C=NNC(=O)CNC(=O)c2ccccc2Br)ccc1O 254822901 QJQMZZCODLOVMZ-UHFFFAOYSA-N 406.236 2.043 0 40 HEAB Cc1ncc(Cl)c(C(=O)N2CCCN(C(=O)c3nc(C)ncc3Cl)CC2)n1 531153341 OZIIIWKGWHURTJ-UHFFFAOYSA-N 409.277 2.179 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H](O)c1ccc(-c2ccco2)cc1 585148108 KELYAKVNIDNBPZ-KRWDZBQOSA-N 408.410 2.141 0 40 HEAB O=C(NC1CCCCC1)[C@@H]1C[C@]2(CO1)CN(c1cc(C(F)(F)F)ncn1)CCO2 2056225707 ZGTWANAKQOPSTO-KBXCAEBGSA-N 414.428 2.309 0 40 HEAB CC(=O)Oc1ccc(/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1 908958 RRWJMYSCHFSKRR-WQRHYEAKSA-N 421.434 2.216 0 40 HEAB CCn1ccc(CNC(=O)c2cc(S(=O)(=O)N(C)C)c(Cl)cc2Cl)n1 2794564 GLPZNFXZZUTJGJ-UHFFFAOYSA-N 405.307 2.390 0 40 HEAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)C(=O)NC(N)=O 3420346 BFYWDYXQADRTGM-ZWNOBZJWSA-N 409.899 2.453 0 40 HEAB CCn1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1 5309123 WOMNWABQZNHTKQ-ZDUSSCGKSA-N 414.940 2.014 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2ccccc2F)c1 5882441 GKIUXLTUUZCJKF-UHFFFAOYSA-N 402.469 2.363 0 40 HEAB O=C(Cn1cc(C(F)(F)F)ccc1=O)OCC(=O)N1CCC(c2ccccc2)=N1 6944023 YOTRPAHSOQLCDO-UHFFFAOYSA-N 407.348 2.047 0 40 HEAB CNC(=O)[C@@H]1CN(C(=O)CCc2c(C)nc(SC)nc2C)c2ccccc2O1 7827637 SZTSHDRPSLBIIL-KRWDZBQOSA-N 400.504 2.288 0 40 HEAB COc1cc(CNn2nnnc2N)cc(Br)c1OCc1ccc(F)cc1 9194003 CMZRZKYPUVTBOW-UHFFFAOYSA-N 423.246 2.488 0 40 HEAB NS(=O)(=O)Cc1ccc(CNC(=O)c2cc(C3CC3)nn2-c2ccccc2)cc1 10706823 CBPMQJAGHJKJNE-UHFFFAOYSA-N 410.499 2.468 0 40 HEAB COc1ccc(CNC(=O)[C@@H](NC2=NS(=O)(=O)c3ccccc32)C(C)C)cc1 12949031 LRWSVUVIQJWDHW-SFHVURJKSA-N 401.488 2.075 0 40 HEAB Cn1cccc1[C@@H]1CCCN1CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 12993068 SLGKSDDJNIAHOU-FQEVSTJZSA-N 410.518 2.235 0 40 HEAB Cc1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)nn1-c1ccc(F)cc1 14084255 UZSVIAUMMZRPOH-UHFFFAOYSA-N 401.486 2.480 0 40 HEAB COc1ccc(OC)c(-c2csc(NC(=O)CN3C(=O)NC(C)(C)C3=O)n2)c1 14791578 FXMJHTHZBXKTHL-UHFFFAOYSA-N 404.448 2.096 0 40 HEAB COc1ccc([C@@H]2CN(C(=O)Cc3ccccn3)C[C@H]2c2cc(=O)[nH]c(C)n2)cc1 19285488 FFKHGMUTBPGSQX-VQTJNVASSA-N 404.470 2.434 0 40 HEAB CCNC(=O)[C@]1(Cc2ccccc2-c2ccsc2)CN(C(=O)COC)CCO1 19529261 PYDJITHMAGSAKI-NRFANRHFSA-N 402.516 2.338 0 40 HEAB COCCNC(=O)c1cc([C@@H]2CN(Cc3cn(C)nc3C)CCO2)nc2ccccc12 19759707 LAJDZPPVHPCIIB-QFIPXVFZSA-N 423.517 2.226 0 40 HEAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1 20245675 OAJSDRHOKAKSQX-UHFFFAOYSA-N 420.510 2.031 0 40 HEAB CCOC(=O)Nc1cccc(C(=O)OCC2=C(C(=O)OCC)[C@@H](CC)NC(=O)N2)c1 21997954 JYDLCGOIAGZRBU-CQSZACIVSA-N 419.434 2.320 0 40 HEAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1 22231012 DYPSUJMFDDBPBY-FQEVSTJZSA-N 418.515 2.327 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC(=O)Nc4ccccc43)C2)s1 22697973 WYTJFJGRAAOBKV-CQSZACIVSA-N 419.528 2.443 0 40 HEAB O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccnc(N2CCOCC2)c1 25290718 NGZVLAPHGJXZMH-UHFFFAOYSA-N 423.300 2.271 0 40 HEAB CCC(CC)c1nnc(NC(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)s1 25578724 HVGHRZKPQIGPGF-UHFFFAOYSA-N 420.539 2.241 0 40 HEAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(=O)n(CCOc2ccccc2)n1 27410280 LQGDJZRBXRODTI-UHFFFAOYSA-N 421.453 2.366 0 40 HEAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(-n3ccnc3)cc2)C1=O 30515546 YWNMCPAUVLOFFP-QFIPXVFZSA-N 403.442 2.460 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CN1C(=O)C(=O)N(Cc2cccs2)C1=O 32814401 QUABQIMOGQAXIF-UHFFFAOYSA-N 407.835 2.340 0 40 HEAB C[C@@H]1CCCC[C@H]1NC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1 32862564 VBUXSLRXILEDNX-VQIMIIECSA-N 409.552 2.227 0 40 HEAB CCOC(=O)C1=C(CSc2nc3ccccc3n2CCOC)NC(=O)N[C@@H]1C 32911128 WXJNNOIRWPJCJU-GFCCVEGCSA-N 404.492 2.293 0 40 HEAB C#CCOc1c(/C=C2/NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cccc1OC 33583623 AUOCCVYQCHRARH-RVDMUPIBSA-N 410.382 2.180 0 40 HEAB O=C(c1nn(-c2ccc(F)c(F)c2)c2c1CCC2)N1CCN(c2ncccn2)CC1 40140252 KRXSUNHEKHJEKZ-UHFFFAOYSA-N 410.428 2.392 0 40 HEAB C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCO[C@H](c2ccc(Cl)cc2)C1 40154699 WJPWGLIYIUIVQB-UGSOOPFHSA-N 423.922 2.388 0 40 HEAB O=C(CCn1nnc2ccccc2c1=O)Nc1nnc(CCc2ccccc2)s1 40266986 HYEIMIBRDJJFRA-UHFFFAOYSA-N 406.471 2.457 0 40 HEAB COC(=O)c1ccccc1N(CC(=O)c1cc(OC)ccc1OC)S(C)(=O)=O 57486373 JHFUWGCEWZLCFZ-UHFFFAOYSA-N 407.444 2.139 0 40 HEAB CC(=O)Nc1ccc(NC(=O)NC[C@H]([C@@H]2CCOC2)N2CCOCC2)cc1Cl 58086311 FBORWMYKXPSJEE-RDTXWAMCSA-N 410.902 2.157 0 40 HEAB C[C@H](CCc1ccco1)NC(=O)CN1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2 72325878 HXAUERZCWKMSKL-MWTRTKDXSA-N 424.501 2.281 0 40 HEAB COC(=O)[C@@]1(CCN2CCOCC2)C(=O)C[C@H]2CC[C@@H]1N2Cc1ccc(F)cc1 72340195 PLUCSWSEINOFSF-XQBPLPMBSA-N 404.482 2.013 0 40 HEAB Cc1cccnc1Nc1cccc([C@H]2CCCN(S(=O)(=O)N3CCOCC3)C2)n1 72376004 MECQENSTRVEQTL-KRWDZBQOSA-N 417.535 2.285 0 40 HEAB COc1ccc(S(=O)(=O)CCNC(=O)c2ccc(Nc3ncccn3)cc2)cc1 79474102 YPONUMBVRBVFFX-UHFFFAOYSA-N 412.471 2.433 0 40 HEAB Cn1c(C(F)(F)F)nn(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)c1=O 90590851 ASWZJBDGUINWNZ-UHFFFAOYSA-N 406.792 2.228 0 40 HEAB O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2nccnc21)NCCC1=CCCCC1 90610113 GTVOTLCFHPKJDC-UHFFFAOYSA-N 419.485 2.008 0 40 HEAB CN(C)C(=O)N1CC[C@@H](c2nnc3ccc(C(=O)NCCc4cccs4)cn23)C1 96156264 KSGRLJBTXFMDLC-CQSZACIVSA-N 412.519 2.234 0 40 HEAB Cc1ccccc1CN1CCN(C(=O)COCc2nc(-c3cccnc3)no2)CC1 96182067 XXNNXWWMDGYBRN-UHFFFAOYSA-N 407.474 2.301 0 40 HEAB COc1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2C)cc1OC 100859755 LSFBWMLRQYXREO-HNENSFHCSA-N 406.485 2.402 0 40 HEAB C[C@H](NC(=O)[C@@H](C)N1CCN([C@H](C)C(=O)N2CCCCC2)CC1)c1ccc(F)cc1 107152822 GAFSQYNYZSVIKB-IPMKNSEASA-N 418.557 2.410 0 40 HEAB CC[C@@H](C(=O)N1CCC(C(=O)OC)CC1)N(c1cc(C)ccc1C)S(C)(=O)=O 220550889 XKIBOQVFZAHHAL-KRWDZBQOSA-N 410.536 2.260 0 40 HEAB COC(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)c1 223788815 ITDYXYFITOYERU-UHFFFAOYSA-N 408.432 2.250 0 40 HEAB CCc1ccc(OCC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1 224234991 QJLLFRAHAPSSGK-UHFFFAOYSA-N 406.504 2.073 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N1CCCCCC1 224531968 RRMXVBGNSMIALT-UHFFFAOYSA-N 410.536 2.051 0 40 HEAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)cc1 225028732 WARKWKKJTGDIMK-UHFFFAOYSA-N 421.500 2.013 0 40 HEAB O=C1CCCN1Cc1cn(C2CN(C(=O)c3cc(-c4ccc(F)cc4)c[nH]3)C2)nn1 225631511 XICGBUNIRJSNKQ-UHFFFAOYSA-N 408.437 2.232 0 40 HEAB COc1ccc(-c2nc3sc(=Cc4ccc(OC(C)=O)cc4)c(=O)n3n2)cc1OC 254394358 PKCAVPZXNOWIET-UHFFFAOYSA-N 423.450 2.308 0 40 HEAB Cc1csc(CN2CCC3(CC2)CCn2c3nn(Cc3ccccc3)c(=O)c2=O)n1 306138457 RXVVVMFNSPFGBK-UHFFFAOYSA-N 423.542 2.156 0 40 HEAB O=C(NC[C@@H]1CCCN2CCCC[C@H]12)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 524732197 HFEUUKNMDASJHA-YQVWRLOYSA-N 413.518 2.191 0 40 HEAB biogenic CN(C)S(=O)(=O)N1CCc2nc(C(=O)Nc3ccc(Cl)cc3)sc2CC1 1251064161 KIALXTQEUDKGIY-UHFFFAOYSA-N 414.940 2.256 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCC(Cn2c(C)nc3ccccc3c2=O)CC1 1888913715 LUIDXMZFFPAWGM-UHFFFAOYSA-N 416.503 2.411 0 40 HEAB COc1ccc2c(=O)n(CC3CCN(c4c(C)c(C)nc5ncnn45)CC3)cnc2c1 1889229407 DFINOCXTFZDMBU-UHFFFAOYSA-N 419.489 2.376 0 40 HEAB CN(CCC(=O)N1CCC[C@](O)(COc2ccc(F)cc2)C1)Cc1cccnc1 2037913116 SSFHOZJWFUPRNV-JOCHJYFZSA-N 401.482 2.475 0 40 HEAB CC[C@@H](C)c1ccc(NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1 2635685 LRCNRSXDKBBMQR-CQSZACIVSA-N 409.442 2.385 0 40 HEAB COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)o1 2720202 ZSGMAHFHRPQIGF-CHWSQXEVSA-N 408.480 2.135 0 40 HEAB COc1ccccc1CNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1 3609126 DHDSPXUTSOIGGA-UHFFFAOYSA-N 404.488 2.418 0 40 HEAB C[C@H](OC(=O)CCCOc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 4317772 OECAFINITDBKRF-AWEZNQCLSA-N 406.460 2.063 0 40 HEAB COc1ccc(N2C[C@@H](NC(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1OC 4374604 OLAHRWOJDOHMSM-AWEZNQCLSA-N 413.430 2.037 0 40 HEAB COc1ccc(CCNC(=O)N[C@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2)cc1 4479821 KWIBGTLNHSBAJG-INIZCTEOSA-N 413.474 2.360 0 40 HEAB CS(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 4518068 HOVAXDPUSYPOPW-UHFFFAOYSA-N 401.400 2.164 0 40 HEAB CC(C)OC(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)OC(C)C)C(=O)C[C@]1(C)O 4671030 QWYGVISYQCTGHW-MOXWOTFGSA-N 420.458 2.358 0 40 HEAB CCn1c(C)cc2c(c1=O)[C@H](c1cc(OC)ccc1OC)C(C(=O)OC)=C(N)O2 4775516 NYZIDKSDWTZIFE-INIZCTEOSA-N 400.431 2.061 0 40 HEAB CCc1ccccc1OCC(=O)N(C)Cc1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C 6589718 MTTGGLLHMZFCNJ-SFHVURJKSA-N 419.547 2.459 0 40 HEAB NC(=O)c1cc(NC(=O)COc2ccccc2Cc2ccccc2)cc(C(N)=O)c1 6788586 WIZKJOHTTMJAKE-UHFFFAOYSA-N 403.438 2.493 0 40 HEAB COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(F)cc3F)=C2)cc1 6800301 ACPFBRYFSSLUMO-UHFFFAOYSA-N 407.398 2.475 0 40 HEAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C(=O)OC)cc2)cc1 6880462 CBHKLFZKFDQFRK-UHFFFAOYSA-N 406.460 2.179 0 40 HEAB COc1ccc(CNC(=O)[C@@H](C)Sc2ccc(S(=O)(=O)N(C)C)cn2)cc1 7134084 GTCXBPIZFPORCW-CYBMUJFWSA-N 409.533 2.138 0 40 HEAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)/C=C/c2ccco2)c1 7389006 SXPQQLYUZQQMQN-FNORWQNLSA-N 415.471 2.429 0 40 HEAB O=C(Cc1ccc2c(c1)OCCO2)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 8429645 URUJSDGGADJSGE-GOSISDBHSA-N 401.484 2.216 0 40 HEAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCCN3C(=O)[C@@H]3CC(=O)N(C)C3)cc2n1 12230577 WKJNVYQITKNNJI-BXUZGUMPSA-N 409.412 2.452 0 40 HEAB Cc1nc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n(C[C@H]2CCCO2)c1C 12578645 ZCURQSOYFUKHMB-OAHLLOKOSA-N 424.548 2.057 0 40 HEAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1sc(-c2ccccn2)nc1C 12764653 XILHJTCAPUYVLU-UHFFFAOYSA-N 416.528 2.493 0 40 HEAB O=S(=O)(NCCNS(=O)(=O)c1ccccc1Cl)c1ccccc1Cl 12998315 LJXMFJLEDGXXSR-UHFFFAOYSA-N 409.316 2.250 0 40 HEAB COCCNc1nc(SC)nc2c1cnn2CCNC(=O)Cc1cccs1 13010409 XEQBKWCNSLJLPL-UHFFFAOYSA-N 406.537 2.027 0 40 HEAB O=C(O)c1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 13442594 YHPKHZUEUQZADN-UHFFFAOYSA-N 402.472 2.142 0 40 HEAB CCCN1CCC2(CC1)NC(=O)N([C@H]1CCCN(C(=O)C3CCCCC3)C1)C2=O 19699997 XJYTYZDVAZFFEW-SFHVURJKSA-N 404.555 2.354 0 40 HEAB COC(=O)c1nnn(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1C(=O)OC 20182496 MWDPDEUREIYIBC-UHFFFAOYSA-N 420.731 2.162 0 40 HEAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1cc(=O)[nH]c2ccccc12 21899081 PILAQZKDIXJQPK-UHFFFAOYSA-N 413.455 2.271 0 40 HEAB CCc1nc2sc([C@H](c3ccc(Cl)cc3)N3CCN(CCO)CC3)c(O)n2n1 22578220 JWQXQCLIWPVPOW-INIZCTEOSA-N 421.954 2.412 0 40 HEAB O=C(NCCC(=O)N1CCN(CCOc2ccccc2Cl)CC1)c1ccco1 26081433 NTPWBJVCLLQRLQ-UHFFFAOYSA-N 405.882 2.276 0 40 HEAB O=C(O)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)Nc3ccc(F)c(F)c3F)cc2)C1 32081565 PZNJRFCSXWKAPH-SECBINFHSA-N 414.361 2.342 0 40 HEAB COc1cccc(NC(=O)c2ccc(NC(=O)N[C@H]3CCS(=O)(=O)C3)cc2)c1 32104996 PVVKFUNSOWBOQO-INIZCTEOSA-N 403.460 2.256 0 40 HEAB COc1cc(OC)cc([C@@H](NC(=O)[C@H](C)NC(=O)c2ccccc2)c2nccn2C)c1 32843499 MZHZMVPDODEVMS-MGPUTAFESA-N 422.485 2.461 0 40 HEAB O=C1CN(c2ccc(NC(=O)c3ccc(I)cc3)cc2)CCN1 32912858 PKXRFERYIAKMGG-UHFFFAOYSA-N 421.238 2.480 0 40 HEAB CCC1CCC2(CC1)NC(=O)N(CC(=O)NCCCN1C[C@@H](C)C[C@H](C)C1)C2=O 48270700 HTBVRFMKKRPUNO-TWTVVONZSA-N 406.571 2.361 0 40 HEAB COc1ccc2cnn(CC(=O)N3CCO[C@H](c4ccccc4)C3)c(=O)c2c1OC 61720731 VCCBKBGDZPASRU-SFHVURJKSA-N 409.442 2.014 0 40 HEAB CN(CCO)C(=O)c1cc([C@@H]2CCN(C(=O)c3cccnc3)C2)nc2ccccc12 72356071 UXFGSERDDUHSNA-QGZVFWFLSA-N 404.470 2.324 0 40 HEAB CC(C)NC(=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1 84620613 VWZSYDUEKQSEDL-BQFCYCMXSA-N 404.536 2.489 0 40 HEAB C[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1cccc(C(F)(F)F)c1 95482702 YDBDWBQAELFGLC-CYBMUJFWSA-N 422.411 2.354 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1cnc2nc(C)[nH]c2c1 96011688 PAFWHDROYWJNCB-UHFFFAOYSA-N 413.503 2.500 0 40 HEAB CCN1C(=O)[C@@H]2[C@@H](c3ccccc3C)N[C@@](Cc3ccc(O)cc3)(C(=O)OC)[C@@H]2C1=O 100420828 CSISWKHZIPHEHU-PWSZPPJVSA-N 422.481 2.121 0 40 HEAB COc1cccc(-c2noc(CN(C)S(=O)(=O)c3ccc4c(c3)OCCO4)n2)c1 223765556 BHWRQWQYHFEBIS-UHFFFAOYSA-N 417.443 2.337 0 40 HEAB Cc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc1C 225180808 RHVNEHMQZRGKHZ-UHFFFAOYSA-N 412.537 2.497 0 40 HEAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)C1=O 245285410 XCJRWTMIKVSWIS-ZDPZECHZSA-N 415.490 2.082 0 40 HEAB Cc1ccc(C(=O)N2CC[C@@]3(COCc4cnc(NCc5cncn5C)nc43)C2)cc1 248021181 IBNNKJSGOPEUHL-QHCPKHFHSA-N 418.501 2.445 0 40 HEAB CCOC(=O)[C@]1(CN)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(C)cc1 252516699 VZNMCNOMUINIOL-QKNQBKEWSA-N 417.483 2.172 0 40 HEAB CCOC(=O)Nc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1OC 408588703 XZKHBQUSHVADLY-UHFFFAOYSA-N 408.432 2.471 0 40 HEAB COC[C@@H](C)NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 408630219 PPZOQMBCQPLYGN-SECBINFHSA-N 402.822 2.276 0 40 HEAB COc1cccc(CNC(=O)c2ccccc2NC(=O)C(=O)NCc2cccnc2)c1 408710226 TXYYSRRKQNUQBE-UHFFFAOYSA-N 418.453 2.275 0 40 HEAB Cc1cccn2cc(COc3ccccc3C(=O)N3CC[C@@H](S(C)(=O)=O)C3)nc12 504202930 GAMPMPLZLASVQX-QGZVFWFLSA-N 413.499 2.481 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)N3CCC[C@@H](Oc4ccncc4Cl)C3)cc21 575613081 OPJHRQAMZNUYAW-GFCCVEGCSA-N 423.878 2.412 0 40 HEAB Cc1cnc(OC[C@@]23CCC[C@@H]2CN(S(=O)(=O)c2cn(C(C)C)cn2)C3)nc1 1888876314 VUKQXLXBUJZTHX-APWZRJJASA-N 405.524 2.432 0 40 HEAB CN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)N(NC(=O)c2cccc(F)c2)C1=S 720816 SEZMIVVJVCWHTI-OAHLLOKOSA-N 418.425 2.066 0 40 HEAB COc1ccc(NC(=O)CSc2nnnn2-c2ccccc2OC)c(OC)c1 892140 MZILFTJWHHPWBY-UHFFFAOYSA-N 401.448 2.419 0 40 HEAB Cc1ccc(-n2nnnc2SCC(=O)N2Cc3ccccc3C[C@H]2C(=O)O)cc1 3298213 HCQNXDQJOBIKJE-KRWDZBQOSA-N 409.471 2.101 0 40 HEAB CN(C)[C@H](Cc1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)c1ccccc1 3355885 OKGJHENBVIRKGU-HXUWFJFHSA-N 402.516 2.063 0 40 HEAB COc1cc([C@@H]2[C@H](C(=O)OC(C)C)C(=O)C[C@](C)(O)[C@H]2C(=O)OC(C)C)ccc1O 4112414 FWDVEWRYQLATFP-YXTQBTIXSA-N 422.474 2.344 0 40 HEAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c1CCCC2 4326420 VHBGTCLGGMRDSY-UHFFFAOYSA-N 421.544 2.489 0 40 HEAB CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2OCC)cc1 5212628 CZTNIBFFMXBCEP-UHFFFAOYSA-N 400.431 2.396 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)s1 6680114 ZSWJVYGADXBSMC-UHFFFAOYSA-N 411.524 2.456 0 40 HEAB Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(F)c(Cl)c1 6819087 SOGIVICCZDWBQJ-UHFFFAOYSA-N 401.847 2.091 0 40 HEAB COc1ccccc1OCC(=O)O[C@@H](C)C(=O)c1ccc(NS(C)(=O)=O)cc1 7026207 RKLZRMBZJCDZKW-ZDUSSCGKSA-N 407.444 2.260 0 40 HEAB COCCOC(=O)CCC(=O)NC(=S)Nc1ccc(OC[C@H]2CCCO2)cc1 7498629 GPGDTXGVJYBQHK-MRXNPFEDSA-N 410.492 2.027 0 40 HEAB CCOC(=O)c1c(C)oc2ncn(CC(=O)NCCc3ccc(Cl)cc3)c(=O)c12 7554332 NYILUDAELGSIML-UHFFFAOYSA-N 417.849 2.487 0 40 HEAB O=C(NC[C@H]1CCCO1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 8183669 VRXWQWGMDYVOND-OAHLLOKOSA-N 404.444 2.125 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c(C)nc3sccn3c2=O)cc1 8931687 UGBFDQFRIKWKEI-UHFFFAOYSA-N 420.516 2.347 0 40 HEAB COc1cc(C(=O)NCc2nnnn2-c2ccc(Cl)cc2)cc(OC)c1OC 9570733 KPYNDWZFLUTLAG-UHFFFAOYSA-N 403.826 2.272 0 40 HEAB CC(=O)c1ccc(NC(=O)[C@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)cc1 9597186 ATUNLPNAZQWEER-SJLPKXTDSA-N 422.890 2.305 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3ccc(F)cc3)CC2)cc1 9676228 LETOEODMEKEKEV-UHFFFAOYSA-N 422.478 2.183 0 40 HEAB O=C(Cc1ccccc1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 9849319 KJMUZZUQKBCVJZ-UHFFFAOYSA-N 417.448 2.241 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@H](c2ccc(OC)cc2)n2nnnc2N1 10231864 QAPBSPCNGCWGFJ-SFHVURJKSA-N 421.413 2.015 0 40 HEAB CC1(c2cc(C(F)(F)F)n3nc(C(=O)N4CCc5c(nc[nH]c5=O)C4)cc3n2)CC1 12143177 JJLPEGFZZBONKT-UHFFFAOYSA-N 418.379 2.081 0 40 HEAB C[C@H]1CCc2c(sc3ncn(C4CCN(CC(=O)NC5CC5)CC4)c(=O)c23)C1 12145478 OJQQBWCHRADTSI-ZDUSSCGKSA-N 400.548 2.498 0 40 HEAB COc1ccc(C(C)=O)cc1Cn1c(=O)c2ccc(C(F)(F)F)nc2n(C)c1=O 13006012 JQUSOWIRHOFDRB-UHFFFAOYSA-N 407.348 2.374 0 40 HEAB COc1cc([C@@H]2c3cc4c(cc3C[C@H](CO)[C@@H]2C(=O)O)OCO4)cc(OC)c1OC 13436443 CPDLBXBTRBGPHZ-GBLZOACLSA-N 416.426 2.438 0 40 HEAB biogenic,in-vitro COc1cccc(-n2c(-c3cccs3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1 13759172 FWPXRCKYZDYTSE-UHFFFAOYSA-N 407.455 2.413 0 40 HEAB O=C(NCCC(=O)N1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)c1ccco1 14180258 OZDBXGOHKXOJJT-LJQANCHMSA-N 411.458 2.206 0 40 HEAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 16025133 LRBIMRVFMWSMMB-KOHOOESMSA-N 419.481 2.154 0 40 HEAB CC(=O)N1CCc2c(O)nc([C@H]3CCCCN3C(=O)Cc3cccs3)nc2C1 19018976 FHDXDTBWXQFZIV-QGZVFWFLSA-N 400.504 2.445 0 40 HEAB Cc1csc2ncc(C(=O)Nc3cccc(OCCN4CCOCC4)c3)c(=O)n12 19240378 SFEXJFLRDWXKFC-UHFFFAOYSA-N 414.487 2.028 0 40 HEAB CC1CCN(CC(=O)NC2CCN(Cc3cc(-c4ccccn4)nn3C)CC2)CC1 19496883 GGBXNUJBNLOXMJ-UHFFFAOYSA-N 410.566 2.295 0 40 HEAB CCCN1C[C@@H](C(=O)N2CCC(c3ccc(C(=O)NCC4CC4)cn3)CC2)CC1=O 19708351 MELXVBTXFJJGHB-IBGZPJMESA-N 412.534 2.186 0 40 HEAB CC(=O)Nc1ccc(NC(=O)CSc2nnc3nc(O)c(C(C)(C)C)nn23)cc1 22721183 GXOKBFVDXLCPPJ-UHFFFAOYSA-N 415.479 2.212 0 40 HEAB O=C1NC2(CCN(S(=O)(=O)c3ccccc3F)CC2)N=C1c1cccc(F)c1 35445315 UNGVCGJDAGOUGK-UHFFFAOYSA-N 405.426 2.065 0 40 HEAB O=C(CCS(=O)(=O)c1ccccc1)N1CCN(Cc2cccc(F)c2F)CC1 36611207 HQFATTWTVZLDED-UHFFFAOYSA-N 408.470 2.473 0 40 HEAB CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(C)nc1 40059963 TUXVNYZBDWOTCF-UHFFFAOYSA-N 404.492 2.095 0 40 HEAB CN1CCN([C@H](CNC(=O)Nc2ccc(-n3cccn3)nc2)c2cccs2)CC1 40120981 FFOUGZYFHANSLT-QGZVFWFLSA-N 411.535 2.439 0 40 HEAB COc1cccc(-c2c3c(=O)n(-c4nc(SC)n[nH]4)ccc3nc3nc(C)nn23)c1 40398528 YOWYPPJFWDWRET-UHFFFAOYSA-N 420.458 2.252 0 40 HEAB COCCOc1ccc(NC(=O)N2CCC(C(=O)Nc3cc(C)on3)CC2)cn1 57509175 BIMRQEVTVDTWCO-UHFFFAOYSA-N 403.439 2.286 0 40 HEAB COc1ccccc1NC(=O)CCCCC(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1 58344606 IBMIOTPCRSBBKH-IBGZPJMESA-N 417.506 2.044 0 40 HEAB O=C(NCCCC(=O)N1CCN(C(=O)c2cc(Cl)c[nH]2)CC1)NC1CCCCC1 71819915 PTAVSNBWZWHWLI-UHFFFAOYSA-N 423.945 2.365 0 40 HEAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C=C/c1ccncc1)n2CCC 72272971 FAQADBNIBYGRNB-VOTSOKGWSA-N 411.462 2.248 0 40 HEAB CC(C)Cc1nnc(NC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)s1 72325174 FYLCQTPLHAPSRB-HNNXBMFYSA-N 413.503 2.327 0 40 HEAB biogenic CC(C)(C)[C@@H]1CCc2noc(C3CCN(C(=O)Cn4ccc(=O)[nH]c4=O)CC3)c2C1 72392406 BMZUNHKCKGETGK-OAHLLOKOSA-N 414.506 2.082 0 40 HEAB Cn1cc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)cn1 96103626 PQLAIECICZMAPC-UHFFFAOYSA-N 402.501 2.481 0 40 HEAB O=C(Nc1ccccc1)[C@H]1Cn2ccnc2C2(CCN(C(=O)c3ccno3)CC2)O1 96144620 KPLQMUUFXCOCTF-QGZVFWFLSA-N 407.430 2.040 0 40 HEAB COc1ccc(CN2CCC3(CC2)O[C@@H](C(=O)NCC2CC2)Cn2ccnc23)cc1 96243593 LRNQMRCGBPBDLS-HXUWFJFHSA-N 410.518 2.308 0 40 HEAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCC(=O)OC 197795478 RNCKQSWANDCUSK-WQRHYEAKSA-N 410.451 2.407 0 40 HEAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(C(N)=O)cc1)c1ccc(F)c(F)c1 224692702 PDIZDUXLWJJGRK-UHFFFAOYSA-N 411.430 2.249 0 40 HEAB CCOC(=O)CN(c1ccccc1C(=O)OC)S(=O)(=O)c1ccc(OC)cc1 224853098 OOSPYBGKKDUCAJ-UHFFFAOYSA-N 407.444 2.240 0 40 HEAB CN([C@H](C(=O)NCCCN1CCc2ccccc21)c1ccccc1)S(C)(=O)=O 260846786 ZIVCAKQSMMURJO-FQEVSTJZSA-N 401.532 2.188 0 40 HEAB Cc1cc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Br)cc2C)no1 408647101 SCXMMMHKGOQPLP-UHFFFAOYSA-N 424.251 2.955 0 40 HEAB C[C@H](C(=O)OCC(=O)Nc1cccc(Cl)c1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408655669 IBJJEWNOAFIWIV-XJSUSFSXSA-N 404.850 2.241 0 40 HEAB COc1cc2c(cc1OC)[C@@H](NC(=O)CCCn1nnc3ccccc3c1=O)CC2 524732766 ZXQGHHDISCMEOD-KRWDZBQOSA-N 408.458 2.393 0 40 HEAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCn1ccnc1 524734878 GJVFVSJZYRBZLW-OAQYLSRUSA-N 415.453 2.204 0 40 HEAB O=C(NCCC1=CCCCC1)C(=O)NC[C@@](O)(c1ccccc1)C1CCOCC1 575611903 IBKNBHDDEDRWFR-HSZRJFAPSA-N 400.519 2.424 0 40 HEAB CC(C)n1cnc(S(=O)(=O)N2CCC[C@@H](n3cnc4ccccc4c3=O)C2)c1 575616342 IWUVJKGMNXMJBK-OAHLLOKOSA-N 401.492 2.200 0 40 HEAB O=C(CN1CC[C@]12CCCN(C(=O)c1ccnc(C(F)(F)F)c1)C2)N1CCCC1 585102273 VZTNUOIYFJEYGB-IBGZPJMESA-N 410.440 2.403 0 40 HEAB O=C(CCc1ccccc1Br)N1CCN(c2ncc(F)cn2)C(=O)C1 1775966005 OOQHDIUMVPPOAB-UHFFFAOYSA-N 407.243 2.186 0 40 HEAB COCc1nsc(N2CCC(Cn3cnc4cc(OC)ccc4c3=O)CC2)n1 1889191987 OHEQPXPBIAGTEN-UHFFFAOYSA-N 401.492 2.320 0 40 HEAB O[C@@]1(CNCc2cccc(OCCN3CCCCC3)c2)CCN(c2ncccn2)C1 2037924078 SZSYIILIACARQV-HSZRJFAPSA-N 411.550 2.072 0 40 HEAB Cc1cc(C)nc(N2CCO[C@@]3(CO[C@@H](C(=O)NCc4ccc(F)cc4F)C3)C2)n1 2056225107 CIZDYDWPRIMRNT-WIYYLYMNSA-N 418.444 2.052 0 40 HEAB CCOc1ccc(N2C(=O)C[C@H](N3CCC(CCN4CCCC4=O)CC3)C2=O)cc1 1441908 RRBYGOCRFKQMCA-FQEVSTJZSA-N 413.518 2.442 0 40 HEAB COc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)CCC3=O)cc2)CC1=O 1461422 PIGCULMBQUYIHC-AWEZNQCLSA-N 408.410 2.307 0 40 HEAB O=C(COc1nc2ccccc2nc1N1CCOCC1)Nc1ccc2c(c1)OCCO2 2664051 ZPRYXSLOQRYJFL-UHFFFAOYSA-N 422.441 2.255 0 40 HEAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3201778 BREMGKNGYLLQCH-UHFFFAOYSA-N 419.418 2.486 0 40 HEAB COCCn1c(S[C@H](C(C)=O)C(=O)N(C)C)nnc1-c1c[nH]c2ccccc12 4138707 ZVMDUMPTWBMJBI-MRXNPFEDSA-N 401.492 2.211 0 40 HEAB Cc1ccc(Nc2nc(N)nc(CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)n2)cc1 5298148 YZVOYZQJGOPIPY-NRFANRHFSA-N 403.446 2.473 0 40 HEAB Cc1cccc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)c1 7207566 TWLYVVSXHMOLEJ-OALUTQOASA-N 423.513 2.394 0 40 HEAB CSCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccccc1F 9836349 ZUQGRQSDQPYFCK-INIZCTEOSA-N 421.519 2.302 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc3[nH]c(C)nc3c2)cc1 10895690 XAQYEGKCSDBVPA-UHFFFAOYSA-N 415.475 2.137 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2ccccc2NS(=O)(=O)c2cccs2)CC1 12521344 IUMIYWUJNYCDGY-UHFFFAOYSA-N 423.516 2.463 0 40 HEAB Cc1nc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n(C[C@@H]2CCCO2)c1C 12578638 ZCURQSOYFUKHMB-HNNXBMFYSA-N 424.548 2.057 0 40 HEAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sccc2C(N)=O)C1=O 12903614 HDCVFVNNGSUQIV-LJQANCHMSA-N 400.460 2.033 0 40 HEAB O=C(Cn1cccc(C(F)(F)F)c1=O)NCC1(N2CCOCC2)CCCCC1 12945668 IJDABLYDWHMRJB-UHFFFAOYSA-N 401.429 2.018 0 40 HEAB CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)C1 13790083 RQJZSOAJCLIWQW-GFCCVEGCSA-N 409.489 2.149 0 40 HEAB COc1ccc(NC(=O)COCC(=O)N2CCN(c3ccccc3)CC2)c(OC)c1 13943780 BOYMFFRUVCQDKM-UHFFFAOYSA-N 413.474 2.008 0 40 HEAB CN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1O 15109707 REZXROMQMHTRBF-UHFFFAOYSA-N 410.879 2.343 0 40 HEAB C[C@H](OC(=O)c1ccc(CCNS(C)(=O)=O)cc1)C(=O)Nc1cccc(F)c1 17261787 AIHPKYZGXHOCJX-ZDUSSCGKSA-N 408.451 2.101 0 40 HEAB Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)NC[C@@H]1CCCO1)CC1(CCOCC1)O2 19218657 DOXGOFGWYJNQPB-IRXDYDNUSA-N 402.491 2.063 0 40 HEAB Cn1nc(C(=O)N2CC[C@H](c3nc(-c4ccncc4)cc(=O)[nH]3)C2)cc1C(F)(F)F 19288732 REYYXDKXDAFJAM-LBPRGKRZSA-N 418.379 2.214 0 40 HEAB CCOC(=O)c1c(C)oc2ncn(CC(=O)N[C@@H](C)c3ccc(F)cc3)c(=O)c12 19432228 DJRMVMBYQHVZFW-NSHDSACASA-N 401.394 2.491 0 40 HEAB COc1ccc2c(c1)N[C@H](C1CCN(C(=O)c3cccs3)CC1)NS2(=O)=O 19562685 YQJWSWJQGSQYFU-KRWDZBQOSA-N 407.517 2.339 0 40 HEAB O=S(=O)(CCCCS(=O)(=O)Nc1ccccc1O)Nc1ccccc1O 19681016 ALRFMPBNBBSJEV-UHFFFAOYSA-N 400.478 2.062 0 40 HEAB COc1ccc(NC(=O)c2cnc([C@H]3CCN(C(=O)c4cc[nH]n4)C3)nc2C)cc1 19766168 NBOYQUDWGGVUAM-AWEZNQCLSA-N 406.446 2.399 0 40 HEAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc2ccccc12 21131370 UVCXAUYSLLEPIL-UHFFFAOYSA-N 418.906 2.083 0 40 HEAB CCOc1ccc(CN2CCN(C(=O)c3ccccc3S(C)(=O)=O)CC2)cc1 23701686 GWMKCELYUSVDMV-UHFFFAOYSA-N 402.516 2.447 0 40 HEAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc2c(c1)CCC2 24454023 MEAOZRNYNNVHCR-UHFFFAOYSA-N 415.515 2.314 0 40 HEAB COc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1OC 25665152 RBPKETNGAJGRRF-SFHVURJKSA-N 413.449 2.297 0 40 HEAB CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)Nc3ccccc3)C2)NC(=O)N[C@@H]1CC 27570801 LKUWUFHSJBLAIG-NVXWUHKLSA-N 414.506 2.246 0 40 HEAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)C2CCN(c3ccc4nncn4n3)CC2)c1 30809019 SMEXEBVYGDGZLO-UHFFFAOYSA-N 421.505 2.055 0 40 HEAB CN(C)C(=O)CN1CCCN(C(=O)c2cc(Br)ccc2Cl)CC1 32831265 NFMJQFONCCAGJI-UHFFFAOYSA-N 402.720 2.339 0 40 HEAB Cc1ccc(C)c(OC[C@@H](O)CN2CCC(NS(=O)(=O)c3ccccc3)CC2)c1 32900878 MZBLFNSXCFMKFC-FQEVSTJZSA-N 418.559 2.486 0 40 HEAB CCOC(=O)N1CCN(CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)CC1 35600750 DWNOPFHAQFZKTP-CYBMUJFWSA-N 423.535 2.372 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc1 41098135 IQNUERZJZIBGNV-ZBFHGGJFSA-N 408.458 2.141 0 40 HEAB O=C(NCCN1CCN(c2ccccc2)CC1)c1nc(N2CCCC2)ncc1Cl 48278735 YECCVIBWGSFFBH-UHFFFAOYSA-N 414.941 2.282 0 40 HEAB O=C(CN1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)CC1)N1CCCCC1 70017066 XSHOHYQWBZWQSC-UHFFFAOYSA-N 423.496 2.065 0 40 HEAB Cc1csc(NC(=O)[C@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2O3)n1 72326729 SKWQDOHJNXYJTL-RBZFPXEDSA-N 414.487 2.310 0 40 HEAB CCN(c1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1)S(C)(=O)=O 113945104 ZRLDLDDNZJEYCQ-UHFFFAOYSA-N 416.547 2.477 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)NCCOc2cc(C)ccc2C)ccc1OC 224014531 QMTJSTUOZYBEKQ-UHFFFAOYSA-N 406.504 2.419 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)N[C@@H](CC)c2ccc(OC)c(OC)c2)s1 224723103 UAVFUUHHVIZOLL-NSHDSACASA-N 414.509 2.333 0 40 HEAB CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(OC)c(C(=O)NC)c3)ccc21 225100663 XJDGBPBINBGYNN-UHFFFAOYSA-N 421.500 2.252 0 40 HEAB COc1ccccc1C(=O)N[C@H](C(=O)O[C@H](C)C(=O)N1C[C@H](C)O[C@@H](C)C1)C(C)C 245228420 WUYPDOFCSYACHK-GGXPGOJBSA-N 420.506 2.017 0 40 HEAB O=C(Cn1ccc(O)nc1=O)N1CCCC[C@H]1c1ncc(Cc2cccc(F)c2)o1 257249056 JGMXNSVHMDMGTR-KRWDZBQOSA-N 412.421 2.421 0 40 HEAB O=C(Cn1ccc(O)nc1=O)N1CCCC[C@@H]1c1ncc(Cc2ccccc2F)o1 257264272 LTRQCKQOXBBOQO-QGZVFWFLSA-N 412.421 2.421 0 40 HEAB CN(Cc1cc(C(C)(C)C)ccc1OCC(N)=O)[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O 257290323 QCKQFSSLEYCHIL-WOIUINJBSA-N 403.567 2.268 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)N1CC[C@H](O)[C@@H](Oc2ccccc2F)CC1 257323400 WJZXWCAMTVQBKU-LPHOPBHVSA-N 400.406 2.165 0 40 HEAB C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)[C@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 299817770 SOGONHOGEFLVPE-NMEUTWALSA-N 416.514 2.392 0 40 HEAB CN(C)N([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C2CCCCC2)cc1 575421985 KDNYHTBMNAGDOG-QGZVFWFLSA-N 400.566 2.389 0 40 HEAB CC[C@@H](C)N([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1 575424282 UMKLKHIJLGTCLX-YPMHNXCESA-N 410.355 2.425 0 40 HEAB COc1ccc(CNC(=O)CN2CCC(O)(COc3ccc(F)cc3)CC2)cc1 585273612 PTRFXDWKRPWFEK-UHFFFAOYSA-N 402.466 2.356 0 40 HEAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)NCC(F)(F)F)C3=O)ccc2c1 3360127 BVLAYBQQXKDTLI-GOSISDBHSA-N 409.364 2.294 0 40 HEAB C[C@@]1(C(=O)N(CC(=O)NC2CCCC2)Cc2ccco2)CC(=O)N=C2C=CC=CN21 4409818 VWBPMAZMFVSINO-QFIPXVFZSA-N 410.474 2.140 0 40 HEAB O=C(NC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1 4889987 OMYXVYVPEGWHID-UHFFFAOYSA-N 402.472 2.041 0 40 HEAB COc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)CC1=O 5191907 XSOQOSHJOXXZMK-MRXNPFEDSA-N 410.426 2.433 0 40 HEAB COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccccc1 6243410 UHIGBSNUNADUBC-ITICKHJUSA-N 420.490 2.417 0 40 HEAB COCCCN(C(=O)c1cccc(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 6507451 WWUTVHKXCFOHID-UHFFFAOYSA-N 422.485 2.159 0 40 HEAB C[C@H](OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(N)=O 7764920 RUBOFVIHBAJQFP-LIRRHRJNSA-N 409.442 2.422 0 40 HEAB Cc1cccc2nc(C(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)cn12 8013486 DYOQIIFHVDKOIV-UHFFFAOYSA-N 416.478 2.319 0 40 HEAB O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1=O)NCc1ccco1 8990743 VUBYKMQSHUAOHE-SFHVURJKSA-N 412.421 2.460 0 40 HEAB Cc1nn(CC(=O)N2CCN(c3ccccc3F)CC2)c(=O)c2cc3occc3n12 12115429 MOSLXHWEVANXQY-UHFFFAOYSA-N 409.421 2.039 0 40 HEAB C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 12792352 MTOCTDRLAPOAPL-AWEZNQCLSA-N 401.898 2.244 0 40 HEAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)[C@@H](Cc1ccccc1)n1cnnn1 12905340 NHVYCBYZLKDMRW-OAQYLSRUSA-N 418.501 2.399 0 40 HEAB O=C(c1ccccc1)N1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cn2)CC1 13096384 IFYMVNLWAGUGNW-UHFFFAOYSA-N 414.531 2.219 0 40 HEAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)NC[C@@H](c1ccco1)N1CCCC1 14047938 UIDHVTZQVLLNLG-IBGZPJMESA-N 424.501 2.090 0 40 HEAB Cc1cccc2c(=O)[nH]c(COC(=O)CCN3C(=O)[C@H](C)Oc4ccccc43)nc12 16194787 DTYFHZVDHODIBT-AWEZNQCLSA-N 407.426 2.479 0 40 HEAB C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)C1=O 19797400 SSRNMQVXRNVXQT-AWEZNQCLSA-N 411.483 2.453 0 40 HEAB CNS(=O)(=O)c1ccc(CCC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1 20024353 TUABRVGUMYDGCO-CQSZACIVSA-N 406.504 2.422 0 40 HEAB CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NCCSCc2cccc(Cl)c2)C1 20456969 PASDXZUQZRCNKA-HNNXBMFYSA-N 420.000 2.208 0 40 HEAB COc1ccccc1N1C[C@@H](C(=O)NCCNC(=O)c2ccccc2Cl)CC1=O 20724361 VHTKDTWZBYPWAC-AWEZNQCLSA-N 415.877 2.248 0 40 HEAB Cn1cccc1[C@@H](CNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CCOCC1 21154151 XOJQBLVNHVUSBN-QGZVFWFLSA-N 401.891 2.169 0 40 HEAB COC(=O)C1=C(C)C=C(N2CCOCC2)[C@H](C(=O)OC)[C@H]1c1ccc(OC)cc1 22145610 GLTUDPWHBQWERP-PMACEKPBSA-N 401.459 2.287 0 40 HEAB CN(CCCNC(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O)c1ccccc1 22873003 YXQVNCPMRYEQML-QFIPXVFZSA-N 412.465 2.235 0 40 HEAB CCNC(=O)COc1ccc(NC(=O)Cn2c(C)cc(C(=O)OCC)c2C)cc1 23136391 GREFCCFUKNAGEK-UHFFFAOYSA-N 401.463 2.435 0 40 HEAB COc1ccc(OC)c(NC(=O)c2c3c(nn2[C@@H]2CCS(=O)(=O)C2)CCC3)c1 23136975 SYZJYSRGBVVTSP-GFCCVEGCSA-N 405.476 2.001 0 40 HEAB CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)NCc1ccc(OC(F)F)cc1 27107360 SPAMTFJMHWOWGW-UHFFFAOYSA-N 423.441 2.499 0 40 HEAB CCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1ccc2c(c1)CCC2 29433905 KDNKMVIWZZUZKP-UHFFFAOYSA-N 409.533 2.445 0 40 HEAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)CCC2=O)cc1 29764941 FBEDDSPZUXACJM-GJZGRUSLSA-N 421.519 2.116 0 40 HEAB CN(C)CCNC(=O)c1nc(-c2ccc(COc3ccc4c(c3)OCO4)cc2)no1 31813019 KHSLULBPLHZNPP-UHFFFAOYSA-N 410.430 2.336 0 40 HEAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NC1CCN(S(C)(=O)=O)CC1 32771029 WPBCZGBKRFCIGY-UHFFFAOYSA-N 424.954 2.355 0 40 HEAB CC[C@H](C)N1C(=O)[C@H]2[C@H](CCSC)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 35375180 NVVBORDBMCXQLB-HKMBFBJRSA-N 405.495 2.098 0 40 HEAB Cn1c(C(=O)O)c([C@H](C(=O)O)N2CCN(CCc3ccncc3)CC2)c2ccccc21 36364988 GBBLYCZLVRJNRJ-OAQYLSRUSA-N 422.485 2.258 0 40 HEAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(C(=O)CN(C)C)CC1 48189529 PIKLSHLDKMQVRC-UHFFFAOYSA-N 408.861 2.289 0 40 HEAB Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2ccccc2Cn2cncn2)no1 48302836 UNYCJGCAINQAHQ-ZDUSSCGKSA-N 400.464 2.322 0 40 HEAB Cc1c2c(c(O)c3c1O[C@](C)(CCC(=O)OCCN1CCOCC1)CC3)C(=O)OC2 67665237 GEOZCJNXSWPQBA-QFIPXVFZSA-N 419.474 2.110 0 40 HEAB in-vitro O=C(CNC(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCO2 71286241 NNSPKEFOVANHJU-UHFFFAOYSA-N 400.410 2.025 0 40 HEAB COc1ccc2nc(NC(=O)CCN3C(=O)c4ccccc4S3(=O)=O)sc2c1 72403846 HKTMVRZSNCOVDH-UHFFFAOYSA-N 417.468 2.478 0 40 HEAB Cc1nc(S(=O)(=O)Nc2cccnc2N2C(=O)O[C@@H](C(F)(F)F)[C@H]2C)cn1C 89709021 OOQJTMSOGPVBRS-PRHODGIISA-N 419.385 2.200 0 40 HEAB COc1cc(=O)n(CC(=O)NCc2c(C)nn(C)c2C)nc1-c1ccc(Cl)cc1 96100851 HWYPWVPBMGTPBM-UHFFFAOYSA-N 415.881 2.239 0 40 HEAB COc1ccccc1-c1ccc(=O)n(CN2CCn3nc(C(F)(F)F)nc3C2)n1 96125520 XQHWQSUCWBAKOH-UHFFFAOYSA-N 406.368 2.003 0 40 HEAB COc1cc(OC)cc(N2C(=O)[C@H]3N=NN(c4cc(OC)cc(OC)c4)[C@H]3C2=O)c1 101260861 MNSZSQFUAPDRFK-ZWKOTPCHSA-N 412.402 2.219 0 40 HEAB O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2C=CC=NN21 103529291 BUWQZFHYJRCEMK-GEALJGNFSA-N 415.405 2.012 0 40 HEAB COc1ccc(C)cc1N(CC(=O)NCCOc1ccc(F)cc1)S(C)(=O)=O 223675437 DZKKMJMLKBXNCC-UHFFFAOYSA-N 410.467 2.104 0 40 HEAB CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@H](O)[C@H](O)CC(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@H]3[C@@H]1C 253389919 PLGNVFSTPJUFKJ-ZYOONWRESA-N 419.562 2.128 0 40 HEAB biogenic,in-vitro CC(=O)N[C@@]12CN(C(C)=O)CC[C@@H]1[C@@H](c1ccccc1)N(C(=O)c1ccccn1)C2 257226628 FLKWMCYMAOCLHX-KJXAQDMKSA-N 406.486 2.022 0 40 HEAB Cc1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(C)(=O)=O)cc1Cl 408619926 OOOCGHJNUIXJDG-UHFFFAOYSA-N 407.879 2.400 0 40 HEAB Cn1[nH]cc2/c(=N\C(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)ccnc1-2 585079636 QBUKFWVLISOHJA-NKFKGCMQSA-N 413.503 2.159 0 40 HEAB COCC(=O)N1CCN(C2CCCCC2)C[C@](O)(COc2ccc(F)c(F)c2)C1 585284136 VDVDHLAKKFALJW-OAQYLSRUSA-N 412.477 2.198 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CCCc1nnc3ccc(N(C)C)nn13)CC2 604419610 IUNNNDXIAIQABN-UHFFFAOYSA-N 424.505 2.115 0 40 HEAB COc1ccnc(C(=O)N2CCCCc3ccccc3OC[C@@H](O)[C@@H](O)CC2)c1 643575269 NOKPJXVDYSQTJM-VQTJNVASSA-N 400.475 2.060 0 40 HEAB O=C(c1ccncc1F)N1CCCN(c2ccc3nnc(-c4cccnc4)n3n2)CC1 1775973140 ILESEADVKPFVEV-UHFFFAOYSA-N 418.436 2.073 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21)Nc1cccc(F)c1 2787044 XTGYYZWLJJFELT-HZPDHXFCSA-N 401.785 2.411 0 40 HEAB COc1cc(CC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc(OC)c1OC 3555653 QTSWYXAUIYHYQI-UHFFFAOYSA-N 408.476 2.144 0 40 HEAB Cc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4)C3)[nH]c2c1 4912731 ZTWDZAJIEWYTRU-UHFFFAOYSA-N 416.528 2.454 0 40 HEAB CCCN(C(=O)Cc1ccc(OC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 5578819 ROBFHZLJSTURAH-UHFFFAOYSA-N 422.485 2.161 0 40 HEAB Cc1cc(NC(=O)CSCC(=O)O[C@H](C)C(=O)N(C)Cc2ccccc2)no1 5786767 CEWBAMNDTKWQDI-CQSZACIVSA-N 405.476 2.245 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)c1ccc(C=O)cc1 5867769 YHOHFQYBEBZVJR-CQSZACIVSA-N 418.471 2.242 0 40 HEAB COCCCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(F)cc2F)c1=O 6679186 CFUWSPYXMNGLAY-UHFFFAOYSA-N 409.414 2.178 0 40 HEAB CSc1nc2nc(C)c(CC(=O)OCC(=O)N[C@H]3CCCC[C@H]3C)c(C)n2n1 7709235 KOTKGKQBBAWSSK-ABAIWWIYSA-N 405.524 2.244 0 40 HEAB COc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 8379633 ZGJRUVHOQGUTLI-UHFFFAOYSA-N 418.515 2.387 0 40 HEAB O=C(CNC(=O)c1ccc(Cl)cc1)OCc1cc(=O)n2nc(C3CC3)sc2n1 8605422 UAMCCZIWYPWUJO-UHFFFAOYSA-N 418.862 2.155 0 40 HEAB Cc1csc(=O)n1CC(=O)N1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21 9314431 ICACVKXTIKNALB-QGZVFWFLSA-N 401.488 2.025 0 40 HEAB COc1ccc(Cl)cc1NCCn1c(C)c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc12 9421716 PZJUBTNURGPGSS-UHFFFAOYSA-N 416.869 2.067 0 40 HEAB Cn1c(SCC(=O)NC(=O)Cc2ccccc2)nnc1[C@H]1COc2ccccc2O1 9439340 PCKWSSXTUKVNGW-QGZVFWFLSA-N 424.482 2.305 0 40 HEAB CC[C@@H]1CCCCN1S(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1C 11998332 VSYUVHIBYPLKOC-CQSZACIVSA-N 400.522 2.015 0 40 HEAB O=C([C@@H]1CN(C(=O)c2ccc(Br)o2)c2ccccc2O1)N1CCOCC1 12904575 CXWBFTCPIAPABI-HNNXBMFYSA-N 421.247 2.309 0 40 HEAB CNS(=O)(=O)Cc1ccc(CNC(=O)c2sc(-c3ccccn3)nc2C)cc1 12983756 UDMUSWOUJSYKOT-UHFFFAOYSA-N 416.528 2.493 0 40 HEAB Cn1cccc1[C@H]1CCCN1CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 12993069 SLGKSDDJNIAHOU-HXUWFJFHSA-N 410.518 2.235 0 40 HEAB O=C(NCCO)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 13690004 GEQDHBLAINCJFT-UHFFFAOYSA-N 411.892 2.473 0 40 HEAB C[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 14520327 WUSRXOKZXQJUFM-AWEZNQCLSA-N 401.898 2.244 0 40 HEAB COc1cc(NC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)cc(OC)c1OC 15572332 HZKQEKVGNJWKCQ-UHFFFAOYSA-N 405.451 2.248 0 40 HEAB CCOc1ccc(N2C[C@@H](C(=O)N3CCN(C(=O)c4ccccc4)CC3)CC2=O)cc1 16047010 VPXXHEIQWALWFH-IBGZPJMESA-N 421.497 2.423 0 40 HEAB CC(C)Oc1ccc(-c2csc(NC(=O)c3cc(=O)n(C)c(=O)n3C)n2)cc1 19450730 BFNAMRRIHVRELQ-UHFFFAOYSA-N 400.460 2.247 0 40 HEAB COc1ccc([C@H](C)NC(=O)CN(Cc2ccc(F)cc2)S(C)(=O)=O)cc1OC 20015343 VHXDREYLXWSMGP-AWEZNQCLSA-N 424.494 2.482 0 40 HEAB CCc1ccc(C(=O)C[C@@]2(O)C(=O)N(CN3CCN(C)CC3)c3ccccc32)cc1 20414330 UUBFXMNQKJKJDE-DEOSSOPVSA-N 407.514 2.261 0 40 HEAB NC(=O)CN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2cccc(F)c2)c2ccccc21 20715929 GUBNFDSPAUEQBA-NRFANRHFSA-N 405.389 2.121 0 40 HEAB O=C(NCCc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1 20744223 FQWYNTHSRQOZEQ-UHFFFAOYSA-N 421.906 2.177 0 40 HEAB COc1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2Cl)N2CCOCC2)cc1 23107538 RNAWNOVSUYQSEK-IBGZPJMESA-N 417.893 2.477 0 40 HEAB CCOC(=O)c1c(NC(=O)N2CCC(NS(C)(=O)=O)CC2)sc(C)c1C 24678544 GREHSXAYXRRNOQ-UHFFFAOYSA-N 403.526 2.087 0 40 HEAB O=C(CN1C(=O)N[C@@H](CCc2ccccc2)C1=O)NCCc1c[nH]c2ccccc12 24984308 ONLWZYZMAIJQPT-FQEVSTJZSA-N 404.470 2.380 0 40 HEAB COc1ccc(CN(C)C(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 30946213 PBTRYKYUVZUGPA-IBGZPJMESA-N 404.488 2.271 0 40 HEAB CC(C)(CNC(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1)N1CCOCC1 32794857 AJUNCFKKKCRFNT-AWEZNQCLSA-N 424.339 2.029 0 40 HEAB COc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)cc1O 33271373 DQKRIDBJNUFDKO-CYBMUJFWSA-N 405.418 2.115 0 40 HEAB Cc1cc(NC(=O)C2CCN(C(=O)[C@H]3CCCN(C(=O)N4CCCC4)C3)CC2)no1 42473737 HKKMLRJPAXBUSG-KRWDZBQOSA-N 417.510 2.088 0 40 HEAB CCc1ccccc1N(CC(=O)NCc1ccc(OC)c(OC)c1)S(C)(=O)=O 44849916 FXXHJEVNUMDRGF-UHFFFAOYSA-N 406.504 2.349 0 40 HEAB O=C(Cn1cc(Br)ccc1=O)NC1CCN(Cc2ccccc2)CC1 46028729 ULFSOWGRRCYSMD-UHFFFAOYSA-N 404.308 2.392 0 40 HEAB CN(Cc1nnc2n1CCCCC2)C(=O)CNC(=O)Cc1cccc2ccccc12 48354509 VCDJOXZBAMAFAO-UHFFFAOYSA-N 405.502 2.475 0 40 HEAB CC(C)CCN1CC(=O)N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21 55408708 XZCIXOWDCALKMF-JKSUJKDBSA-N 415.353 2.309 0 40 HEAB CN1CCN(C(=O)c2nnc3sc(-c4ccccc4Br)nn23)CC1 57354686 BWUONDDIPYBPAM-UHFFFAOYSA-N 407.297 2.003 0 40 HEAB O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)N1CCN(c2ncccn2)CC1 57476771 GMSIIKXVTJFJMG-SFHVURJKSA-N 401.470 2.345 0 40 HEAB COC(=O)[C@H](NC(=O)CCNC(=O)C1CCCC1)c1ccc(Br)cc1 58151568 FKIZYBPUXIWOJA-MRXNPFEDSA-N 411.296 2.476 0 40 HEAB CCSc1nnc(NC(=O)[C@@H](C)n2nc(-n3nc(C)cc3C)ccc2=O)s1 70655940 XKRXHIKSTWSNJJ-LLVKDONJSA-N 405.509 2.209 0 40 HEAB CCc1nc(C(=O)NCCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)c[nH]1 79014256 OGXKEONQQOXQII-OVCLIPMQSA-N 414.443 2.167 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ccc3c(c2)OC[C@@H]3O)c1 79016382 FLIRWJFGAVFXIL-SFHVURJKSA-N 420.487 2.160 0 40 HEAB O=C(O)c1cc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc2c1OCCO2 79020507 SFMHSMZXPSNZKL-UHFFFAOYSA-N 418.427 2.084 0 40 HEAB COc1ccc(C(=O)[C@@H]2CCCN2C(=O)c2ccc(OCC(N)=O)c(OC)c2)cc1 89438682 UCTSHRSIIBVJST-KRWDZBQOSA-N 412.442 2.055 0 40 HEAB O=S(=O)(NC[C@H](O)c1ccc2c(c1)CCO2)c1ccc(Br)s1 90610646 SEGUIEMUTGYVDC-NSHDSACASA-N 404.307 2.457 0 40 HEAB COC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2C1 96096308 QQDWRNARNFQZBK-UHFFFAOYSA-N 404.444 2.383 0 40 HEAB O=C1NCCCc2nc(NS(=O)(=O)c3ccc(Br)cc3)sc21 96124417 XJWRBFAQZNOFHZ-UHFFFAOYSA-N 402.295 2.382 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC3(CC2)C(=O)NCCN3Cc2ccccc2)cc1 96230229 OROMEWSLWQRKPM-UHFFFAOYSA-N 413.543 2.150 0 40 HEAB Cc1ccc(S(=O)(=O)N2CC[C@]3(CN(c4ccccc4)C(=O)CN3C)C2)cc1F 96237836 FJQYLCVAGDKPLD-OAQYLSRUSA-N 417.506 2.246 0 40 HEAB C[C@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1cc2cc3c4c(c2oc1=O)CCCN4CCC3 100109728 IVKIWNTUSNLPBN-CWFSZBLJSA-N 409.530 2.131 0 40 HEAB CCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCc1ccc(OC)c(OC)c1 217410381 LNBUQLBMMBANED-UHFFFAOYSA-N 408.476 2.355 0 40 HEAB Cc1ccc(C)c(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 224025903 IQYICLBHCFYILY-FQEVSTJZSA-N 418.515 2.334 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](CN2C(=O)COC2=O)c2ccccc2)cc1F 225638338 HXUREHDAILVISV-MRXNPFEDSA-N 422.434 2.223 0 40 HEAB COc1ccc(CCNC(=O)C[C@H](NS(C)(=O)=O)c2ccc(F)cc2)cc1OC 225945173 AXAUDWABSSUKHI-KRWDZBQOSA-N 424.494 2.182 0 40 HEAB COc1cc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)ccc1O 940597 WHQOFMRHBCGHPG-GOSISDBHSA-N 408.418 2.324 0 40 HEAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCC(=O)O 3659092 WJOPMJHHCNTUCI-OVCLIPMQSA-N 400.362 2.391 0 40 HEAB CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N1[C@@H](C(=O)O)C[C@H]2CCC[C@H]21 3831409 HDACQVRGBOVJII-YHUYVZNPSA-N 416.518 2.383 0 40 HEAB in-vitro C[C@@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)Nc1ccc(C(N)=O)cc1 4546458 OUPQELMSZCZRIY-BDJLRTHQSA-N 413.455 2.159 0 40 HEAB O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)N[C@H]1CCS(=O)(=O)C1 4924788 WHCADLPTGISCPH-IGVUGNCQSA-N 411.526 2.197 0 40 HEAB CS(=O)(=O)N1CCc2cc(C(=O)NC[C@H](c3ccco3)N3CCCC3)ccc21 8074612 YPSLSRGJRIEIGL-GOSISDBHSA-N 403.504 2.169 0 40 HEAB CCCNC(=O)[C@@H]1CN(S(=O)(=O)c2cccc(C(C)=O)c2)c2ccccc2O1 8167597 JIFKDENQVWOPGM-IBGZPJMESA-N 402.472 2.372 0 40 HEAB COc1ccc(NC(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1 8287278 XNRIKGJTPIETJI-UHFFFAOYSA-N 410.257 2.487 0 40 HEAB O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O)NCc1ccc(F)cc1 8769277 OMLULFIOPMMDGN-UHFFFAOYSA-N 424.476 2.029 0 40 HEAB C[C@@H](OC(=O)Cn1nc(O)c2ccccc2c1=O)C(=O)Nc1ccc(F)cc1Cl 9032551 NHPFHLKFLAXLFV-SNVBAGLBSA-N 419.796 2.465 0 40 HEAB COc1ccccc1N1C(=O)[C@H]2[C@@H]3C=CC=NN3[C@H](C(=O)c3ccccc3)[C@@H]2C1=O 9317260 YTMORUVLRVHJGM-FFGOWVMKSA-N 401.422 2.292 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)o2)cc1 9403592 WUQQIVYKAZLDDY-UHFFFAOYSA-N 420.472 2.123 0 40 HEAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCO3)cc1C 10301337 DREKTQGLXCGRSA-UHFFFAOYSA-N 406.460 2.382 0 40 HEAB C[C@@H]1CCCN(c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c(=O)c4c3)cc2)C1 12117091 KXYPVXJZQMBTRS-CYBMUJFWSA-N 414.487 2.254 0 40 HEAB Cc1ccc(S(=O)(=O)CCCC(=O)Nc2nnc(-c3cc(C)n(C)n3)o2)cc1 12443110 GWGSWORAHROYMV-UHFFFAOYSA-N 403.464 2.280 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 12932295 BZYRSPRVXQMEMS-UHFFFAOYSA-N 408.545 2.221 0 40 HEAB CC1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1 13815685 CAUKFOUGGBGTRT-UHFFFAOYSA-N 415.925 2.367 0 40 HEAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C(=O)OC)cc2)cc1 16691859 WKWGUVNHCIIOBX-UHFFFAOYSA-N 406.460 2.131 0 40 HEAB CC(C)OCCN1CCN(C(=O)C23C[C@@H]4C[C@H](C2)CC(n2cncn2)(C4)C3)CC1 19450431 VLRCXHFGGIPCOQ-IVCWUUCSSA-N 401.555 2.143 0 40 HEAB O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)NCc1ccc2c(c1)OCO2 19930692 BIGGGLLPLODEBY-UHFFFAOYSA-N 402.472 2.105 0 40 HEAB CSc1nc2nc(C)c(CCC(=O)N3CCN(c4nccs4)CC3)c(C)n2n1 22095044 PUWBDWBVUOOBNV-UHFFFAOYSA-N 417.564 2.201 0 40 HEAB COc1ccc([C@H](CNS(=O)(=O)CCc2ccccc2)N2CCOCC2)cc1 23108167 BADPSLMGZTYTQN-NRFANRHFSA-N 404.532 2.231 0 40 HEAB O=C(Cn1nc2c(c1NC(=O)c1ccccc1F)CSC2)NC[C@H]1CCCO1 23139076 AXRDGYVZJOUMOI-GFCCVEGCSA-N 404.467 2.317 0 40 HEAB COc1cccc([C@@H](NC(=O)CCn2cnc3sccc3c2=O)c2nccn2C)c1 24021075 LMPKMFOJRHRABD-GOSISDBHSA-N 423.498 2.496 0 40 HEAB Cc1ccc(C(=O)NCC(=O)Nc2ccc(NC(=O)[C@@H](C)n3cncn3)cc2)s1 24705651 WOTPDSNAFBMNBN-CYBMUJFWSA-N 412.475 2.216 0 40 HEAB O=C(N1CCN(c2nnnn2-c2ccccc2)CC1)C1(c2ccccc2)CCOCC1 24780002 SJHQFCQPKMZVAE-UHFFFAOYSA-N 418.501 2.059 0 40 HEAB O=C(NCCCN1CCc2ccccc21)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 24912108 OZEPDFUJCYWOQA-QGZVFWFLSA-N 407.470 2.337 0 40 HEAB CCc1nc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)c2c(n1)c(C)nn2C 28559411 XSSIRKBXQCKYSQ-UHFFFAOYSA-N 412.469 2.101 0 40 HEAB Cc1cc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCO4)CC2)nc(C(C)C)n1 32811102 JQEGAFVSOVKIHH-UHFFFAOYSA-N 402.520 2.354 0 40 HEAB CN1CCN([C@H](C(=O)O)c2cn(CCC(=O)O)c3cc(Br)ccc23)CC1 36353070 MFNUHOBJGVBTAB-KRWDZBQOSA-N 424.295 2.252 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)OCc2ccc(OCc3nccn3C)cc2)CC1 40134860 TWOUDTYAXMJMNM-UHFFFAOYSA-N 421.519 2.104 0 40 HEAB COc1ccc([C@H](C)NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 44933310 LSRGBIXFQPYJMT-IFXJQAMLSA-N 404.488 2.490 0 40 HEAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCc1cc(F)ccc1Br 55817401 HVQFUGKUJDICRG-UHFFFAOYSA-N 412.259 2.459 0 40 HEAB CCNC(=O)CN1CCN(C(=O)Nc2ccc3sc(C(=O)OCC)cc3c2)CC1 61447885 ROBGNILLIXQTDQ-UHFFFAOYSA-N 418.519 2.364 0 40 HEAB O=C(Cc1c[nH]c2ccccc12)N1C[C@@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2C1 67897546 JVLAWAYVUUSPAN-RTWAWAEBSA-N 407.445 2.488 0 40 HEAB biogenic,in-vitro CC(C)(C)n1ncc2c(=O)[nH]c(N3CCC(C(=O)N4CCCCCC4)CC3)nc21 69946656 KKIBIADUWFRSOT-UHFFFAOYSA-N 400.527 2.494 0 40 HEAB CC(C)C[C@H](C(=O)Nc1ccc2c(c1)C(=O)NCC2)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 101168785 GVIFTDLHOREZMI-JENIJYKNSA-N 409.486 2.277 0 40 HEAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccccc1F)C(=O)N1[C@@H](C)CCC[C@H]1C 103441941 OANDLCWUFZXDSF-ZNMIVQPWSA-N 414.499 2.215 0 40 HEAB Cc1c(C(=O)NCc2nc(-c3ccccc3)no2)cccc1N(C)S(C)(=O)=O 222444044 AKVRWEPZAUAWTP-UHFFFAOYSA-N 400.460 2.371 0 40 HEAB CCCSc1nnc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)s1 225092266 PJUZPLGMVWBFSF-UHFFFAOYSA-N 412.518 2.494 0 40 HEAB CN(CC(=O)NCc1ccc(-n2ccnc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 225108309 PLCJCUDTHHPDCA-UHFFFAOYSA-N 418.906 2.463 0 40 HEAB CCOc1cc(CN2C[C@@H]3ON=C(c4ccc(C)cc4)[C@H]3C2)ccc1OCC(N)=O 248091556 MPSLNPDDWIQUFU-RXVVDRJESA-N 409.486 2.493 0 40 HEAB NC(=O)[C@@H]1CN(Cc2ccccc2)CCN1CC(=O)Nc1cccc(C(F)(F)F)c1 257233486 GPMLRZZLUIQXJG-SFHVURJKSA-N 420.435 2.316 0 40 HEAB Cc1nc([C@@]2(C)CCCN(C(=O)C3CCOCC3)C2)nc2c1CC(=O)N2C(C)C 257290051 QBJBQVJQHKJMPF-QFIPXVFZSA-N 400.523 2.389 0 40 HEAB COC(=O)N1Cc2nnc(-c3cccnc3)n2C2(CCN(C(=O)c3ccco3)CC2)C1 306144340 ZCWOQLTWUVSICB-UHFFFAOYSA-N 422.445 2.147 0 40 HEAB CCOCCCNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 409143947 OQKDHHSSVPCZKK-UHFFFAOYSA-N 406.504 2.433 0 40 HEAB O=C(Cn1nnc2ccccc21)N1CC(n2nc(-c3ccc(Cl)cc3)ccc2=O)C1 1775974595 XADYUSOHNMIHEC-UHFFFAOYSA-N 420.860 2.392 0 40 HEAB CC(C)(C)c1ccc(N2C[C@H]3CN(S(=O)(=O)CCC(F)(F)F)C[C@H]3C2)nn1 1888873024 AZRDHOKFYZAELI-BETUJISGSA-N 406.474 2.424 0 40 HEAB Cc1cc(N2CCCN(C3=NS(=O)(=O)c4ccccc43)CC2)n2nc(C)cc2n1 1888901302 GDTHUKCUCHFRQA-UHFFFAOYSA-N 410.503 2.007 0 40 HEAB Cc1cc(N2CCOCC2)nc(N2CCN(c3cccc(C(F)(F)F)n3)CC2)n1 1888910362 OVELIADGJZLPLS-UHFFFAOYSA-N 408.428 2.362 0 40 HEAB COc1ccc(NC(=O)C[S@](=O)CC(=O)Nc2cc(OC)ccc2OC)cc1 883676 PSUOATSNGVYERT-MUUNZHRXSA-N 406.460 2.038 0 40 HEAB CCCn1nc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c2ccccc2c1=O 2661184 DOIXYKMXFGKSMS-UHFFFAOYSA-N 421.409 2.177 0 40 HEAB COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1cccc(OC(C)=O)c1 3636394 FGWYHMCWAJZHDP-GOSISDBHSA-N 418.471 2.452 0 40 HEAB COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C)n2C 4000442 KGGMUKPCMBFYJH-WMZOPIPTSA-N 401.463 2.017 0 40 HEAB biogenic COc1ccccc1N1CCN(C(=O)N[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)CC1 4272668 JCAPUOFRIXJSND-QGZVFWFLSA-N 412.465 2.471 0 40 HEAB COc1cc(OC)cc(-c2nnc(NC(=O)c3cccc(S(C)(=O)=O)c3)o2)c1 4517951 OODFABSGNDGOMT-UHFFFAOYSA-N 403.416 2.410 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@H](C)C(=O)N1CCCC1 4921584 SVODSWGAOMTFBL-MRXNPFEDSA-N 408.520 2.337 0 40 HEAB COc1ccc(C(=O)Nc2c(N)nc(SCc3ccccn3)[nH]c2=O)cc1OC 5082115 OTIGPSIGIPPBPZ-UHFFFAOYSA-N 413.459 2.309 0 40 HEAB O=C(OCCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Br 5691442 JQMVXLSKMMKBNY-UHFFFAOYSA-N 410.245 2.451 0 40 HEAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)c1ccc(N2CCCC2=O)cc1 8325644 SDSVXYLRNKSJPB-QHCPKHFHSA-N 419.437 2.226 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2oc3ccc(OC)cc3c2C)NC(=O)N[C@H]1C 8388966 VYZNDHSWEJVUPU-NSHDSACASA-N 402.403 2.425 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(NCC(=O)Nc2ccc(C(=O)NC)cc2)cc1 11153886 VDLVQXCIHDVNHA-UHFFFAOYSA-N 418.519 2.127 0 40 HEAB Cc1ccc(C2=NO[C@H](CC3(C(=O)NC[C@@H]4COCCO4)CCOCC3)C2)cc1 12157088 SJNMVKUUSFBQPU-RBUKOAKNSA-N 402.491 2.207 0 40 HEAB COCCn1c(=O)c2c(nc3n(-c4cccc(Cl)c4C)c(C)c(C)n23)n(C)c1=O 12373976 MUNWFMIVLWSOIG-UHFFFAOYSA-N 415.881 2.364 0 40 HEAB CNC(=O)NC(=O)CCSc1nnc(N2CCCC2)n1-c1ccccc1Cl 12737613 DOHINNFUABEKDW-UHFFFAOYSA-N 408.915 2.459 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(F)cc3F)CC2)cc1C 12822070 HEFOWGKGAJQHGA-UHFFFAOYSA-N 424.469 2.494 0 40 HEAB CCOC(=O)[C@@H]1C(=O)N(CC(=O)OC)c2nc3ccccc3n2[C@H]1c1ccccc1 14162853 YKWHEVWFFMIDMI-OALUTQOASA-N 407.426 2.325 0 40 HEAB C[C@H](OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)N1CCN(Cc2ccccc2)CC1 16221220 GHLSKFOJUYVTHZ-KRWDZBQOSA-N 419.481 2.418 0 40 HEAB CCCn1cc(S(=O)(=O)N[C@@H](c2cccc(OC)c2)c2nccn2C)c(C)n1 19526057 IQXVVIOKOGNBHT-SFHVURJKSA-N 403.508 2.412 0 40 HEAB CC(=O)NCC(=O)N1CCC[C@H](c2ccc3c(N)nc(-c4ccccc4)nc3n2)C1 19743368 SQPKGEOFBRDMGR-INIZCTEOSA-N 404.474 2.116 0 40 HEAB COc1cccc(CCCNC(=O)CN(c2ccccc2OC)S(C)(=O)=O)c1 22362584 CKXZKBTWFOOZEE-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB CCOCCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608269 AUKFQTCCPYYZPB-UHFFFAOYSA-N 402.944 2.425 0 40 HEAB O=C(NCc1ccccc1Cn1cccn1)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 24664756 VXHPMWMZRDRGFT-SFHVURJKSA-N 418.453 2.329 0 40 HEAB COC(=O)C[C@H]1C(=O)NCCN1C(=O)COc1ccc(Oc2ccc(C)cc2)cc1 25027922 YCCGJWWRCCPCIU-IBGZPJMESA-N 412.442 2.056 0 40 HEAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN(C)[C@@H]2CCc3ccccc32)C1=O 26915698 PTSSSUCMKKAMLV-AUSIDOKSSA-N 406.486 2.494 0 40 HEAB COc1ccc(Nc2nc(N3CCOCC3)nc(N3C[C@@H](C)O[C@H](C)C3)n2)cc1 28218725 PIMBPQQIPTUBRF-HUUCEWRRSA-N 400.483 2.074 0 40 HEAB Cc1cc(C)nc(SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1 28493396 SGIGIWSFESKSQL-UHFFFAOYSA-N 400.504 2.259 0 40 HEAB COc1ccc(N(CC(=O)N(C)Cc2ccccc2OC)S(C)(=O)=O)c(OC)c1 30859652 NBEDCAUXCUQFCF-UHFFFAOYSA-N 422.503 2.137 0 40 HEAB O=C(Nc1ccc(N2CCCC2)nc1)C1CCN(S(=O)(=O)c2cccnc2)CC1 31660127 YACDDIFKRKJQIX-UHFFFAOYSA-N 415.519 2.116 0 40 HEAB COc1ccc(CNC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2C)cn1 32889822 XRXHMBOYADPGJP-UHFFFAOYSA-N 415.471 2.400 0 40 HEAB Cc1nc(C2(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)CCCC2)no1 32901905 NIYWRLQAIUIBHO-UHFFFAOYSA-N 412.899 2.481 0 40 HEAB Cc1cccc(C2=NC3(CCN(S(=O)(=O)c4ccc(F)cc4)CC3)NC2=O)c1 35432549 AKTAJGUXTIAYIQ-UHFFFAOYSA-N 401.463 2.234 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1 36488203 YWKOMTGDNUAHIX-BBWFWOEESA-N 411.543 2.025 0 40 HEAB CC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2NCc2ccccn2)cc1 36594898 QJUZNQGYDZACPN-MOPGFXCFSA-N 422.572 2.108 0 40 HEAB CCOc1ccccc1-n1nnnc1SCc1cc(=O)n2nc(C)sc2n1 40119290 VPTIUUXPPQVZDJ-UHFFFAOYSA-N 401.477 2.126 0 40 HEAB C[C@H](NC(=O)c1ccoc1)C(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)CC1 40154591 FRPLEXZYMYVGHT-ZDUSSCGKSA-N 402.426 2.350 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2c[nH]c3c(OC(F)(F)F)cccc3c2=O)CC1 44900543 NAKFWFLOBNDAMC-UHFFFAOYSA-N 413.352 2.341 0 40 HEAB COc1ccc([C@H](C)NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)cc1 44933306 LSRGBIXFQPYJMT-LIRRHRJNSA-N 404.488 2.490 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@@H](C(=O)Nc1ccc3c(c1)OCO3)O2 64988383 NKWRXIWKKLPYPA-KRWDZBQOSA-N 404.444 2.280 0 40 HEAB COC(=O)c1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(C)ccc2O1 64988503 NHRLTAKTCWQDHK-GOSISDBHSA-N 418.471 2.337 0 40 HEAB COc1ccccc1NC(=O)Cn1c(=O)n(C)c(=O)c2c1c(-c1ccccc1)cn2C 67235230 CTVYWTCNPKHPBM-UHFFFAOYSA-N 418.453 2.353 0 40 HEAB COCCn1c(C)c(C)c2cc(C(=O)NCCNc3cc(C)nc4ncnn34)ccc21 72311418 PALIMAMKINEJRW-UHFFFAOYSA-N 421.505 2.493 0 40 HEAB O=C(CNC(=O)c1ccc2c(c1)CCC2)NCc1ccccc1CN1CCC(O)CC1 72311514 HHKZEEBKCJYTJW-UHFFFAOYSA-N 421.541 2.178 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)NC[C@H](O)c3ccc(C(F)(F)F)cc3)cc21 96025940 HPTAHTPWBSRLNG-AWEZNQCLSA-N 416.377 2.162 0 40 HEAB Cc1ccc([C@@H]2[C@H](C(=O)NCCCn3cnc4ccccc43)OCC(=O)N2C)cc1 96181437 OZZPFSOFJGYROW-FGZHOGPDSA-N 406.486 2.450 0 40 HEAB COc1cccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)c1 96286299 DWUSSCJDRQGPEF-DLBZAZTESA-N 413.821 2.281 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21)Nc1ccccc1F 101416194 APKCQLUOHNWCRU-HOTGVXAUSA-N 401.785 2.411 0 40 HEAB COc1ccc(CCCNC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)cc1 223089717 CJPCHHKOIJLJOZ-UHFFFAOYSA-N 408.495 2.345 0 40 HEAB C[C@@H]1CCCN(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)C1 223374120 YSLMQCHBEPTJNC-CQSZACIVSA-N 423.564 2.191 0 40 HEAB COC(=O)c1cc(S(=O)(=O)NCc2cccc(CN3CCOCC3)c2)ccc1C 224752424 GQRSZBBFWIMRDI-UHFFFAOYSA-N 418.515 2.092 0 40 HEAB Cn1c(=O)sc2cc(NC(=O)CN(Cc3ccccc3F)S(C)(=O)=O)ccc21 225070051 PSRAJYKVWCDUEQ-UHFFFAOYSA-N 423.491 2.139 0 40 HEAB CN(C)S(=O)(=O)c1cccc(C(=O)NCC2(c3ccccc3)CCOCC2)c1 225427334 RCBHVGNBACTBNK-UHFFFAOYSA-N 402.516 2.415 0 40 HEAB NC[C@]1(C(=O)O)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1 242614846 PKBGMVABKUNIEG-UXLLHSPISA-N 410.289 2.419 0 40 HEAB NC(=O)[C@]1(c2ccccn2)CCCN(C(=O)C2(c3cccc(F)c3)CCOCC2)C1 257323618 WLCQYHJUFXEDNB-HSZRJFAPSA-N 411.477 2.315 0 40 HEAB Cc1cc2nc(CCC(=O)N3C[C@@H](O)[C@@H](Cc4cn5ccnc5cn4)C3)[nH]c2cc1C 257344423 ZXCYUQMAEXHAFZ-OXJNMPFZSA-N 418.501 2.217 0 40 HEAB C[C@@H]1CCCN(CCCNC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)C1 260836829 AAAQDQHDVUSGHM-HUUCEWRRSA-N 417.522 2.358 0 40 HEAB COC(=O)c1ccccc1NC(=O)[C@H](C)NS(=O)(=O)c1cc(C)ccc1OC 408550881 FXXPDQMFUVPIJJ-ZDUSSCGKSA-N 406.460 2.096 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cccc(NC(C)=O)c2)cc1C 408584047 LHAUKSGKJMCJGF-CYBMUJFWSA-N 405.476 2.268 0 40 HEAB COc1ccc(OC[C@H](O)CN(C)Cc2cccc(CN3CCOCC3)c2)cc1 585271730 GWCVDQKYROFAOP-OAQYLSRUSA-N 400.519 2.399 0 40 HEAB O=C(CSCC(=O)N(Cc1ccc2c(c1)OCO2)C1CCCC1)N1CCOCC1 603821534 QVKQLXMKPPPVRB-UHFFFAOYSA-N 420.531 2.279 0 40 HEAB COc1ccc(-c2n[nH]c(NC(=O)c3c(-n4cnnn4)sc4c3CCC4)n2)cc1 604418827 IIDAKVJLNVUOGU-UHFFFAOYSA-N 408.447 2.259 0 40 HEAB CCOC(=O)N1CCC(N2CC[C@]3(COCC(=O)N(c4ccccc4)C3)C2)CC1 2037985520 MOQYORRKQVQNDD-QFIPXVFZSA-N 401.507 2.363 0 40 HEAB Cc1cc(C)nc(NC2=NC(=O)C[C@@H](C(=O)O)N2CCc2c[nH]c3ccccc23)n1 1311570 HETGDFGOWMPMCK-KRWDZBQOSA-N 406.446 2.271 0 40 HEAB biogenic COc1ccccc1N1CCN(C(=O)CSc2nnnn2-c2ccccc2)CC1 1442624 DMJBLNDCZASZHQ-UHFFFAOYSA-N 410.503 2.112 0 40 HEAB O=C(Cc1ccc(Cl)cc1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1 4323182 RCZSXOSKZWESOH-UHFFFAOYSA-N 421.950 2.151 0 40 HEAB CCN(CC)CCSc1nc(-c2ccc(C)cc2)nc2c1c(=O)n(C)c(=O)n2C 4341328 ATYZTRFWSYWDRW-UHFFFAOYSA-N 413.547 2.437 0 40 HEAB CCSC(SCC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 4403190 OGSWVSGRSHUBOP-OWCLPIDISA-N 424.537 2.177 0 40 HEAB CCCCOC(=O)/C=C/C(=O)N1C[C@H](C)N(C(=O)/C=C/C(=O)OCCCC)C[C@@H]1C 5783776 MOKPUXYDMNIIEJ-YESGWAHASA-N 422.522 2.233 0 40 HEAB C[C@@H](OC(=O)CCSc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 5991139 JFWNBSUVWWGPHF-CYBMUJFWSA-N 408.501 2.387 0 40 HEAB COc1ccc(CCNC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1OC 7268572 XOCJFXLLHYHKEG-UHFFFAOYSA-N 403.479 2.007 0 40 HEAB COc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N(C)C 7423421 VBAJMQSPVDVENG-UHFFFAOYSA-N 404.897 2.400 0 40 HEAB CCC(=O)Nc1ccc(C(=O)COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1 7806899 AUGODKJEPNEVME-ZDUSSCGKSA-N 408.410 2.446 0 40 HEAB COc1cccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)c1 7881558 SYUGOEPRYGIQAP-HNNXBMFYSA-N 413.426 2.491 0 40 HEAB CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)CNC(=O)c2ccccc2F)c1 7979820 FCPHFJPLDHHGIR-UHFFFAOYSA-N 407.467 2.271 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C(C)=O)c3)CC2=O)cc1 8433787 OYEFHKAVXRGPNE-INIZCTEOSA-N 410.426 2.433 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)c1 8816500 HBVYQKBTAYZVCH-ZDUSSCGKSA-N 414.389 2.391 0 40 HEAB CCOC(=O)C1CCN(C(=O)Cn2ccn3nc(-c4ccc(C)cc4)cc3c2=O)CC1 9321142 OGMIYJFCJDAJBQ-UHFFFAOYSA-N 422.485 2.273 0 40 HEAB COC(=O)c1ccc(NC(=O)CSC2=NS(=O)(=O)c3cc(F)ccc3N2)cc1 9762011 JMLBSBDOXCQPOL-UHFFFAOYSA-N 423.447 2.454 0 40 HEAB CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1nonc1NC(C)=O 9877407 SJDXKTFQYIIFFT-UHFFFAOYSA-N 405.415 2.176 0 40 HEAB COc1cc(C(c2c(O)cc(C)n(C)c2=O)c2c(O)cc(C)n(C)c2=O)ccc1O 10217719 LITMUHLDOSVUOW-UHFFFAOYSA-N 412.442 2.006 0 40 HEAB Cc1sc2nc(-c3ccc(C(=O)O[C@@H](C)C(=O)NC(N)=O)cc3)nc(N)c2c1C 11306189 VYJHKOBQMGBDQK-VIFPVBQESA-N 413.459 2.298 0 40 HEAB COCCn1c(SCC(=O)NCc2ccc(F)cc2)nc2c(c1=O)S[C@H](C)C2 11726538 VEYJJVVKOLYJGT-GFCCVEGCSA-N 423.535 2.474 0 40 HEAB O=C(NCCS(=O)(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1Cl 12422798 WKILXNVXABBKMJ-UHFFFAOYSA-N 421.950 2.217 0 40 HEAB O=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)c1ccc2ccccc2c1 12444764 LZRWZSFNCUDRNX-UHFFFAOYSA-N 424.526 2.117 0 40 HEAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)NCc1ccc(C(F)(F)F)cc1 12624357 YASAMVWSLREEPN-UHFFFAOYSA-N 411.405 2.450 0 40 HEAB Cn1c(SCCOc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(F)cc1 12795861 ILSJSGJITFYCRA-UHFFFAOYSA-N 408.480 2.440 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 12918529 NOOKBRYMPVHDSR-BDJLRTHQSA-N 423.516 2.409 0 40 HEAB O=C1CN(C(=O)CSc2nnc(NC[C@H]3CCCO3)s2)c2ccccc2N1 14183402 DIUGSGJBJUWVSM-LLVKDONJSA-N 405.505 2.206 0 40 HEAB COC(=O)c1cccc(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)c1C 14399851 ZPQTVORSOFQSJF-UHFFFAOYSA-N 420.487 2.191 0 40 HEAB COc1ccccc1CC(=O)N[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]21 19211758 QGXOYDAUEFBCSG-HOJAQTOUSA-N 414.527 2.372 0 40 HEAB O=c1ccc(-c2cccs2)nn1C1CN(S(=O)(=O)Cc2ccccc2F)C1 19349614 XVDOIKNCRURRNJ-UHFFFAOYSA-N 405.476 2.498 0 40 HEAB Cc1cc(C(=O)Nc2ccccc2NC(=O)CN2CCOCC2)c2c(C)noc2n1 19715827 RYNLOYHBYVOFLL-UHFFFAOYSA-N 409.446 2.363 0 40 HEAB C[C@@H](c1cc(=O)[nH]c(N(C)CCc2ccccn2)n1)n1ncc2ccccc2c1=O 19717548 PIIMTNRLUDOOMM-HNNXBMFYSA-N 402.458 2.163 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(F)cc2)cc1Cl 20013983 JZYFNFCTVSRCCA-UHFFFAOYSA-N 400.859 2.425 0 40 HEAB CCOC(=O)[C@@]1(CCSC)N[C@@H](c2ccc(Cl)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21 20150478 YNGKJUVRHKTHDE-YGTYGHESSA-N 410.923 2.270 0 40 HEAB COc1cccc(CCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c1 20244397 JAVVWAVHJXTITA-UHFFFAOYSA-N 423.510 2.196 0 40 HEAB Cc1ccc(S(N)(=O)=O)cc1C(=O)O[C@H](C)C(=O)N[C@H]1CCCc2ccccc21 24487292 RKDMRIDZSBMIOO-KUHUBIRLSA-N 416.499 2.382 0 40 HEAB CCn1c(=O)n(C[C@H](O)c2ccc(Cl)cc2)c2cc(S(=O)(=O)N(C)C)ccc21 28918695 SREPSCKVEBESMD-SFHVURJKSA-N 423.922 2.460 0 40 HEAB NS(=O)(=O)c1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 33028557 IHGLAQPUTXNSDJ-UHFFFAOYSA-N 413.421 2.315 0 40 HEAB O=C(Cc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCOCC1 38709638 LUPYHMBFWXRZSC-UHFFFAOYSA-N 411.483 2.437 0 40 HEAB CC(C)CCNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1 56945146 KRTQHLVIIBYGFN-HXUWFJFHSA-N 412.534 2.421 0 40 HEAB O=C(C[C@@H](CN1CCN(Cc2ccccn2)CC1)C(=O)O)Nc1ccccc1F 71281129 HENRDWCWAKQWJJ-INIZCTEOSA-N 400.454 2.068 0 40 HEAB O=C(CNC(=O)c1sccc1-c1ccccc1)Nc1cccc2c(=O)[nH][nH]c(=O)c12 72040040 LXYXQXYKKLDPGJ-UHFFFAOYSA-N 420.450 2.313 0 40 HEAB C[C@@H](c1ccc(F)cc1)N1C[C@H](C(=O)N(C)C)[C@]2(COc3ccccc3C(=O)N2)C1 72334346 CBUXAXLAIYBTRO-FCORRRHLSA-N 411.477 2.468 0 40 HEAB COc1ccc(C(=O)N2CCc3c(nc(N4CCC(C)CC4)[nH]c3=O)C2)cc1OC 72346970 FEGMRYGRSNMCEV-UHFFFAOYSA-N 412.490 2.222 0 40 HEAB COCC(=O)N1CCC[C@H]1c1nc(C)c2c(n1)N(CCc1ccc(F)cc1)C(=O)C2 72371900 NQZWKKWJXHETIP-SFHVURJKSA-N 412.465 2.366 0 40 HEAB Cn1c(=O)c2c(ncn2CC(=O)N(Cc2ccccc2)[C@H]2CCCC2(C)C)n(C)c1=O 79022514 LRBUOIJFOUNAKW-KRWDZBQOSA-N 423.517 2.041 0 40 HEAB Cn1cc([C@@]2(C)NC(=O)N(CC(=O)N(Cc3ccco3)c3ccccc3)C2=O)cn1 89914313 DGEXIEWMXITABI-OAQYLSRUSA-N 407.430 2.014 0 40 HEAB CN(Cc1ccccn1)C(=O)C1=NO[C@]2(CCCN(C(=O)Cc3ccccc3)C2)C1 96074418 KIONAQYPXBHTLV-HSZRJFAPSA-N 406.486 2.420 0 40 HEAB O=C(CCCn1cncn1)N1CCC(c2cc3nc4c(c(O)n3n2)CCCC4)CC1 100137591 DZIFDJZPZVMNSK-UHFFFAOYSA-N 409.494 2.092 0 40 HEAB CCCC(=O)N1CCC[C@H](c2cc3nc4c(c(O)n3n2)CN(C(=O)C2CC2)CC4)C1 100234527 GVGRMNNNYXLDCB-HNNXBMFYSA-N 411.506 2.236 0 40 HEAB COc1ccc(C(=O)N2CCN(C(=O)[C@@H](C(C)C)N3C[C@H](C)O[C@H](C)C3)CC2)cc1 109048527 KTRQWERWMXIXCI-LVCYWYKZSA-N 417.550 2.113 0 40 HEAB CN(C)CCNC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 224434292 RYAJFGKBECEPFL-UHFFFAOYSA-N 409.939 2.452 0 40 HEAB COc1ccccc1N(CCCC(=O)NCCOc1ccccc1)S(C)(=O)=O 224738784 UWUYXNKTLJKOCP-UHFFFAOYSA-N 406.504 2.437 0 40 HEAB Cc1cc(C)c(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)c(C)c1 225263103 XTZGTOWCRKSHPW-QGZVFWFLSA-N 418.515 2.334 0 40 HEAB COc1cccc([C@]2(O)CCC[C@H]3CN(S(=O)(=O)c4cn(C)nc4C)C[C@H]32)c1 248095791 CXELDNDEGSOLAN-QKYXUNIQSA-N 405.520 2.046 0 40 HEAB Cc1nnc(-c2ccc(C(=O)N3CCC[C@H](CC(=O)NCCn4ccnc4)C3)cc2)o1 257279446 OGRWKRZVPIIECC-QGZVFWFLSA-N 422.489 2.300 0 40 HEAB CN(CCCNC(=O)[C@H]1CCN(S(C)(=O)=O)c2ccccc2O1)c1ccccc1 260507595 MXHNNWYUBTVUFR-HXUWFJFHSA-N 417.531 2.246 0 40 HEAB Cc1nn(C)c(C)c1S(=O)(=O)N1CC[C@@H](COc2ccc(C(C)(C)C)nn2)C1 1888876039 CMGSDFFRDXEXTO-OAHLLOKOSA-N 407.540 2.214 0 40 HEAB CSc1ncc(Br)c(N2CCC(N(C)S(=O)(=O)C3CC3)CC2)n1 2086889662 JPPUBTOCIWDKSD-UHFFFAOYSA-N 421.386 2.354 0 40 HEAB CCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C 880797 XVHSDXRDUXUULA-UHFFFAOYSA-N 421.910 2.228 0 40 HEAB COc1ccc(-n2c(SCC(=O)NC(N)=O)nc3ccccc3c2=O)cc1Cl 2619989 XKHAMBQSEFCONI-UHFFFAOYSA-N 418.862 2.335 0 40 HEAB O=C(O[C@@H]1CCOC1=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 3306336 VKYYSVOWCZHQKJ-GOSISDBHSA-N 401.440 2.300 0 40 HEAB Cc1noc(C)c1COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 3318069 HSQMFVDLVBNWCM-UHFFFAOYSA-N 414.867 2.323 0 40 HEAB CCOCCCn1c(C)cn2c3c(=O)n(Cc4ccccc4C)c(=O)n(C)c3nc12 4370722 GZHGALMGBATRFR-UHFFFAOYSA-N 409.490 2.241 0 40 HEAB O=C(NC[C@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1CC1 4519615 ZRVREPNHVGGEKD-OAHLLOKOSA-N 412.920 2.311 0 40 HEAB NS(=O)(=O)c1ccc(-n2ncc(NCc3ccc(F)cc3)c(Cl)c2=O)cc1 6850773 XZXMGHFYLCTTBX-UHFFFAOYSA-N 408.842 2.285 0 40 HEAB CCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccccc1 7445000 BGAZRFCMEXQSGN-UHFFFAOYSA-N 417.531 2.168 0 40 HEAB Cc1cccc(NCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C 7953648 BOAKIAZHGKFGLO-UHFFFAOYSA-N 403.504 2.375 0 40 HEAB CC1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc(Br)cc3)C2=O)CC1 8073745 MYGPOSWLQBNPCW-SFHVURJKSA-N 408.296 2.475 0 40 HEAB Cc1ccc(NC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)nc1 9378198 UWGGXLVCLXCVNY-UHFFFAOYSA-N 401.492 2.098 0 40 HEAB Cc1cc(-c2ccccc2)nc(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)n1 9731579 BEBAIQAYPVGKNW-UHFFFAOYSA-N 422.514 2.382 0 40 HEAB O=C(OC[C@@H]1CCCO1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 12615304 NFGRQQFHHMLDNR-INIZCTEOSA-N 419.455 2.230 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(F)c(C)c2)cc1 12847300 CMVBWWVOLXPQSG-ZDUSSCGKSA-N 407.467 2.076 0 40 HEAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3cnn(C)c3)CC2)cc1 12973544 VBGIIMOSJWOQOU-RUDMXATFSA-N 402.520 2.090 0 40 HEAB Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCc3ccccc3C2)ccc1F 13371853 VTLILGPABXHFSP-PMACEKPBSA-N 423.531 2.132 0 40 HEAB COc1ccccc1NS(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1 13690849 JNLVHKFTLBTGKN-UHFFFAOYSA-N 424.500 2.199 0 40 HEAB O=C(COc1ccccc1F)N1CCN(c2ccc3nnc(-c4ccco4)n3n2)CC1 13700678 HRSVCBRTYFHVHP-UHFFFAOYSA-N 422.420 2.251 0 40 HEAB O=C(c1c[nH]nc1-c1ccccc1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 14085149 UUEUVSFMXPQWNS-UHFFFAOYSA-N 414.469 2.271 0 40 HEAB Cc1nc2ccc(Cl)cc2cc1C(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1 19718682 CNUGTIRUQCEYDP-UHFFFAOYSA-N 422.938 2.295 0 40 HEAB COc1ccc(-n2ccn(CC(=O)Nc3ccc(C)cc3C)c(=O)c2=O)cc1OC 20489037 QAKFDUPKWAEGBW-UHFFFAOYSA-N 409.442 2.272 0 40 HEAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@@H]1c1ccccc1OC 20801665 QPNLSDOGXHTIRQ-VQTJNVASSA-N 407.470 2.460 0 40 HEAB CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)N[C@H](C)c2ccccc2)c1 21869007 VFFWJFSOVRNMOG-HUUCEWRRSA-N 404.488 2.408 0 40 HEAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 23107201 ANJMZYURYBBSSH-IBGZPJMESA-N 419.884 2.285 0 40 HEAB COC(=O)C[C@@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccc(C)cc1 24490398 OXOWQYRPSHSONX-GOSISDBHSA-N 404.488 2.280 0 40 HEAB C[C@H]1CCc2nc(NC(=O)C3=NN(c4ccc(F)cc4)[C@@H](C(N)=O)C3)sc2C1 29442289 DGCXHHUSTXHPKL-ZUZCIYMTSA-N 401.467 2.466 0 40 HEAB Cc1cc(C)c(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)c(=O)[nH]1 30814640 SEXXTMBUHZKJLA-HNNXBMFYSA-N 423.560 2.079 0 40 HEAB CCc1nnsc1C(=O)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1 31952839 NXLJQNCCRGALKN-UHFFFAOYSA-N 406.508 2.084 0 40 HEAB CCc1cc2oc(=O)cc(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2cc1Cl 32739786 ZFMJDXZRABHVHI-INIZCTEOSA-N 424.950 2.314 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)cc1 32771401 GEBNRFVKBKWUNP-UHFFFAOYSA-N 416.499 2.318 0 40 HEAB NC(=O)C1CCN(CCCCNS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 32916417 ZMQORRFUUDWJKV-UHFFFAOYSA-N 408.351 2.249 0 40 HEAB CCCC(=O)NCC(=O)Nc1ccc(OC)c(NS(=O)(=O)c2ccc(F)cc2)c1 32928459 ZBZFDVSQNRMJPJ-UHFFFAOYSA-N 423.466 2.490 0 40 HEAB CN1C(=O)c2cccc3c(S(=O)(=O)N4CCOCC4)cc(Br)c1c23 35686192 NECSJVZVQDOXCA-UHFFFAOYSA-N 411.277 2.213 0 40 HEAB Cc1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C 36395755 NJRQLWIQDDQNLJ-UHFFFAOYSA-N 403.504 2.375 0 40 HEAB CCn1nc2c(c(C(F)F)cc(=O)n2CCC(=O)N(C)Cc2ccnn2C)c1C 36621411 WTXAXINEHZCRMR-UHFFFAOYSA-N 406.437 2.246 0 40 HEAB Cc1cc(-c2cnc(N3CCOCC3)nc2C2CCN(c3ncccn3)CC2)on1 72342314 GBTDAQZBPVQNKM-UHFFFAOYSA-N 407.478 2.451 0 40 HEAB CN1CCN(C[C@@H]2CN(c3nc(-c4cccnc4)nc4ccccc34)CCO2)CC1 95393099 YAONAPFSWDTXNY-LJQANCHMSA-N 404.518 2.144 0 40 HEAB COC(=O)c1nc(NC(=O)[C@H](C)n2nnc3ccccc3c2=O)sc1C(C)C 95474837 MXSXBPHRXFNYMD-JTQLQIEISA-N 401.448 2.358 0 40 HEAB CO[C@H](CNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2)c1ccccc1C 96105166 RCOKZWZIUMMZSD-LJQANCHMSA-N 407.470 2.273 0 40 HEAB CCCNC(=O)N[C@@H]1CCC[C@@H](C(=O)NCc2ccc(OC)cc2)CC(=O)N(C)C1 96113377 VPEAEEXLRBYTGB-QZTJIDSGSA-N 418.538 2.038 0 40 HEAB biogenic,in-vitro COc1ccc(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@H]2C(C)=O)cc1 100870437 JEZWCRRHSVSZFM-ODHBUQMXSA-N 420.490 2.284 0 40 HEAB COC(=O)Cn1/c(=N/C(=O)COc2ccccc2)sc2cc(C(=O)OC)ccc21 100876246 JNUQCANIGZROFP-MRCUWXFGSA-N 414.439 2.169 0 40 HEAB O=C(CN1N=N[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21)Nc1ccccc1F 101416191 APKCQLUOHNWCRU-JKSUJKDBSA-N 401.785 2.411 0 40 HEAB COCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H](C(C)=O)N1c3c(ccc4cccnc34)C=C[C@H]21 103461344 BNEKGLIGCDLPSF-RMJJICAUSA-N 405.454 2.046 0 40 HEAB Cc1c(C(=O)CC(=O)C(=O)NC23CC4CC(CC(C4)C2)C3)[n+](=O)c2ccccc2n1O 139263619 RDDBLCVNRAGCOS-UHFFFAOYSA-O 424.477 2.328 0 40 HEAB O=C(O)Cn1cc([C@@H](C(=O)O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2ccccc21 217542383 BSWHODCVYKHVQU-GTQRCTGISA-N 421.453 2.133 0 40 HEAB COC(=O)c1ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c1 223196567 VAGDJBLIUDCCCQ-UHFFFAOYSA-N 406.460 2.049 0 40 HEAB Cc1cc(C)cc(OCCNC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c1 224088988 QYJAQHPFYSFYOW-UHFFFAOYSA-N 423.510 2.251 0 40 HEAB COc1ccc2c(c1)CCC[C@@]2(O)CNC(=O)CCS(=O)(=O)c1ccccc1 238866244 LVMFBHOAPBZIPI-OAQYLSRUSA-N 403.500 2.199 0 40 HEAB COCCOc1cc(CNC(=O)c2ccnc(OCC3CCOCC3)c2)ccn1 245171797 XVOGBAJMHNOEKH-UHFFFAOYSA-N 401.463 2.237 0 40 HEAB Cc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)OCC(=O)NC(C)(C)C)[C@H]4C2=O)c(C)c1 245227566 PIWANBJSRUIAQJ-YQYRJILISA-N 412.486 2.048 0 40 HEAB COc1ccc(NC(=O)C(=O)NCC2CCN(C3CCSCC3)CC2)cc1OC 252537750 MFRBHWOQTLJTDU-UHFFFAOYSA-N 421.563 2.366 0 40 HEAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1CCN(c2ccc3nncn3n2)C1 390830776 NHXDKEHPJLEQDK-AWEZNQCLSA-N 400.870 2.330 0 40 HEAB COC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1 409021372 DSROSJRSQLFYEG-WOJGMQOQSA-N 423.425 2.078 0 40 HEAB Cc1ccc(N2C[C@@H](C(=O)NCc3nnc4n3C[C@H](C(F)(F)F)CC4)CC2=O)cc1 575607758 PARBCINVNQMUED-UONOGXRCSA-N 421.423 2.381 0 40 HEAB CN(C)C(=O)CN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)c1ccco1)C2 585107295 SQJYZEFDIBSQBA-JOCHJYFZSA-N 405.458 2.115 0 40 HEAB Cc1cc(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Cc2ccccc2F)ccc1-n1ccnc1 1628100968 IGBVDRVRCSNCFG-WIYYLYMNSA-N 422.460 2.463 0 40 HEAB COCCOC(=O)c1sc2ncn(CC(=O)NC3CCCCC3)c(=O)c2c1C 1971186 DHBLGEPHSFGOBQ-UHFFFAOYSA-N 407.492 2.019 0 40 HEAB CCn1cc2nc(SCC(=O)c3ccc4c(c3)OCCO4)n(CC)c(=O)c2n1 2802485 GBQIVFYFMBEQPN-UHFFFAOYSA-N 400.460 2.379 0 40 HEAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N[C@H]1CCS(=O)(=O)C1 4045535 OQZZFQSQHKZUOY-HNNXBMFYSA-N 413.451 2.142 0 40 HEAB biogenic COCCNC(=S)N(Cc1cccnc1)Cc1cc2cc(OC)ccc2[nH]c1=O 4127791 XVTDGEBMRMGNLC-UHFFFAOYSA-N 412.515 2.455 0 40 HEAB O=c1c(-c2cncnc2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1 4237247 OXCGEWIXAFNBBV-JKSUJKDBSA-N 408.483 2.113 0 40 HEAB biogenic,in-vitro COc1ccc([C@H]2OC[C@@H]3O[C@@H](OC)[C@@H](OCc4ccccc4)[C@@H](O)[C@@H]3O2)cc1 4357137 GCNYNGRGHGOIDD-KINXCBNHSA-N 402.443 2.427 0 40 HEAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O 6108513 VLGMCPZBSPNHFC-JOCHJYFZSA-N 407.426 2.310 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 6375252 XRERBJCJQGMIPV-UHFFFAOYSA-N 418.471 2.137 0 40 HEAB O=C(CSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1 6383061 NWVIMKAYQHERNK-UHFFFAOYSA-N 416.528 2.188 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)Cc2ccccc2)cc1 6543268 JMDUCBCUHDQSGR-UHFFFAOYSA-N 418.515 2.135 0 40 HEAB C[C@@H](Oc1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 8164590 WQSLWJUHSRPJQF-MRXNPFEDSA-N 406.479 2.267 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1 10289233 DLNMCJDVLXPFJH-UHFFFAOYSA-N 408.545 2.140 0 40 HEAB COc1ccc(-c2nnc(O)c3c2[C@H](c2cccc(O)c2)n2nnnc2N3)cc1OC 10297344 RJCOBXKWZPBMTN-SFHVURJKSA-N 419.401 2.253 0 40 HEAB COC(=O)c1cc(NC(=O)c2cccc(NS(C)(=O)=O)c2C)cc(C(=O)OC)c1 10314434 OKRZPUBSNPKECK-UHFFFAOYSA-N 420.443 2.192 0 40 HEAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)[C@@H]3CC(=O)N(C)C3)cc2n1 12230572 WKJNVYQITKNNJI-RISCZKNCSA-N 409.412 2.452 0 40 HEAB NC(=O)c1ccc(NC(=O)CCN2CCC(C(=O)NCc3ccccc3)CC2)cc1 12797477 PVDOUEWAIKXANJ-UHFFFAOYSA-N 408.502 2.143 0 40 HEAB C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(C)CC(=O)Nc1cccc(F)c1 12992677 XEJZBVPMVWDFKV-SFHVURJKSA-N 412.509 2.429 0 40 HEAB CC(=O)N1c2ccc(S(=O)(=O)N3CCc4cc(C(=O)O)ccc43)cc2C[C@H]1C 13460280 MIZSRTUBRHRSRQ-GFCCVEGCSA-N 400.456 2.434 0 40 HEAB NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1 15416805 AVDAKHKZOFORJW-UHFFFAOYSA-N 421.434 2.387 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)CCCc2nc(-c3ccccc3)no2)cc1 16205799 PSDZKIFCYYLLJP-UHFFFAOYSA-N 414.487 2.066 0 40 HEAB Cc1nc2sc(C(=O)OCC(=O)Nc3cccc4nsnc34)c(C)c2c(=O)[nH]1 19078412 IPFWNEXOKJHYBF-UHFFFAOYSA-N 415.456 2.402 0 40 HEAB Cc1ccc2c(c1)C(=O)N(CC(=O)NCc1cccnc1)CC1(CCN(C)CC1)O2 19218610 SCVMVURZHDUBNZ-UHFFFAOYSA-N 408.502 2.005 0 40 HEAB Cc1ncc(-c2ccncc2C)c([C@H]2CCCCN2C(=O)c2cc(=O)n(C)c(O)n2)n1 19239738 VXJYQJYXQMCECQ-GOSISDBHSA-N 420.473 2.322 0 40 HEAB O=C(Cn1ccnc1)N1CCO[C@@H](c2nc(Cc3cccc(C(F)(F)F)c3)no2)C1 19293325 NZQGBQJIARGIMK-OAHLLOKOSA-N 421.379 2.476 0 40 HEAB CCN1CCN([C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C(C)(C)C)CC1 19527972 NTFYQEIIVVNAQM-IBGZPJMESA-N 409.538 2.305 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cnc(-c2ccccc2)[nH]c1=O 19937319 ADUPWTPDHITAKV-UHFFFAOYSA-N 409.398 2.493 0 40 HEAB COc1ccc(S(=O)(=O)NCCCN2C[C@H](C)C[C@@H](C)C2)cc1N1CCCC1=O 20495059 CIRHWBXOOKCECU-IAGOWNOFSA-N 423.579 2.468 0 40 HEAB COc1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2C)N2CCN(C)CC2)cc1 22795448 RJBFDGCELYGYSW-NRFANRHFSA-N 410.518 2.047 0 40 HEAB CCN1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3[C@H](C)CCC[C@H]3C)cc2)CC1 22920449 WMRJVISAFWRRDB-QZTJIDSGSA-N 422.595 2.214 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1 24053101 REYXHQKWFOFJDW-UHFFFAOYSA-N 402.398 2.015 0 40 HEAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)C(=O)N(CC(C)C)C2=O 32646492 KPJOCNIQUVHERJ-LJQANCHMSA-N 408.454 2.453 0 40 HEAB O=C(NCc1ccccn1)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1 33325360 GVCKRRIUSBCTGX-AWEZNQCLSA-N 402.501 2.296 0 40 HEAB Cn1c(CCN2CCOCC2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21 35851569 XZLNZVGBWGIBCR-UHFFFAOYSA-N 400.504 2.249 0 40 HEAB C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(c1ccc(F)cc1)S(C)(=O)=O 38361182 CRFVXGLDNHPFLJ-QGZVFWFLSA-N 419.522 2.325 0 40 HEAB COc1ccc(CCNC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1OC 43382579 YTAXIGZCVXNILC-UHFFFAOYSA-N 407.492 2.318 0 40 HEAB CN(C)C(=O)Cn1ccc2cc(NC(=O)NC3CCN(C(=O)C4CC4)CC3)ccc21 58331350 ZVMCFIZXJTVQHN-UHFFFAOYSA-N 411.506 2.252 0 40 HEAB COc1cc(-c2nc3s/c(=C/c4cccs4)c(=O)n3n2)cc(OC)c1OC 68561502 XWTKWFZALSOTKV-NTEUORMPSA-N 401.469 2.453 0 40 HEAB COC(=O)c1ccc([C@H]2c3c(-c4ccc(F)cc4)nnc(O)c3Nc3nnnn32)cc1 112000043 KXJYIYBMELDJNP-KRWDZBQOSA-N 419.376 2.456 0 40 HEAB COCCNS(=O)(=O)Cc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1 223238310 VXOJZFDQUDAFDK-UHFFFAOYSA-N 416.455 2.111 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)Nc2cccc(C(=O)OCC)c2)ccc1OC 223784868 OMIPGYVZSBYAED-UHFFFAOYSA-N 406.460 2.422 0 40 HEAB COc1ccccc1OC[C@@H](C)NC(=O)CN(Cc1ccccc1)S(C)(=O)=O 225220986 BSEMXYXTUASPKZ-MRXNPFEDSA-N 406.504 2.041 0 40 HEAB O=C(Cn1cnc2ccccc21)N1CCC(Cc2n[nH]c(=O)n2-c2cccs2)CC1 225545460 FPIPDFNJBCHBGZ-UHFFFAOYSA-N 422.514 2.453 0 40 HEAB CC(C)Oc1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 225560454 RTEXNUKWCCGIRV-UHFFFAOYSA-N 418.515 2.425 0 40 HEAB C[C@H](OC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)C(=O)N1c2ccccc2C[C@H]1C 245267424 LQHYUYRBSDWLPK-CYGHRXIMSA-N 410.470 2.237 0 40 HEAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)C1=O 245285409 XCJRWTMIKVSWIS-ULYRPOKDSA-N 415.490 2.082 0 40 HEAB CCOc1ccc(Cc2cccc([C@@H]3CN(C(=O)CCn4cnnn4)CCO3)n2)cc1 257275702 NQNDGSIPLHNGED-NRFANRHFSA-N 422.489 2.048 0 40 HEAB C[C@H](C(=O)OCC(=O)Nc1cccc(Cl)c1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408651531 BGGKAUWHUWNTCU-PRNVEUERSA-N 402.834 2.017 0 40 HEAB COc1ccc(Cn2ccc(NC(=O)Cn3cc(C(N)=O)c4ccccc43)n2)cc1 548627161 RELBFYPGGCJCHZ-UHFFFAOYSA-N 403.442 2.632 0 40 HEAB CCCc1cc(C(=O)NS(=O)(=O)c2cc3c(cc2C)NC(=O)[C@@H](C(C)C)O3)no1 585282230 ZPPVQDXKMPQGSC-QGZVFWFLSA-N 421.475 2.410 0 40 HEAB COC[C@H](Cc1ccccc1)NS(=O)(=O)C1CN(C(=O)OCc2ccccc2)C1 1561332632 ILEQLLKMQXNYHO-IBGZPJMESA-N 418.515 2.185 0 40 HEAB Cc1cc2nc(CCC(=O)N(C)C[C@@]3(O)CCCN(c4cnccn4)C3)[nH]c2cc1C 2037880195 ORFYLEWPIFLDGY-QHCPKHFHSA-N 422.533 2.392 0 40 HEAB COc1ccc(-c2ncnc(N3CCN([C@@H]4CCN(C(C)C)C4=O)CC3)c2F)cc1 2298210820 WVQIGWQFXNOBIG-GOSISDBHSA-N 413.497 2.423 0 40 HEAB COc1ccc(/C=c2/sc3nc(=O)c(Cc4ccccc4Cl)nn3c2=O)cc1 1450054 ICTCAWOIXSMDAM-LICLKQGHSA-N 411.870 2.312 0 40 HEAB CC(C)CN1N=C(c2ccccc2)Cn2c1nc1c2c(=O)n(CC(C)C)c(=O)n1C 4316687 DFHWYUMVHKCJTJ-UHFFFAOYSA-N 408.506 2.433 0 40 HEAB CCOC(=O)c1nnn(-c2nc(N(C)Cc3ccccc3)nc(-n3cccc3)n2)c1C 4771478 CUNATXLQDVDIIQ-UHFFFAOYSA-N 418.461 2.365 0 40 HEAB COc1cc(-c2c3c(cc4c2OCO4)C[C@H](O)[C@H](C(=O)O)C3)cc(OC)c1OC 5052068 GLTBATVMNDRSDE-KGLIPLIRSA-N 402.399 2.268 0 40 HEAB CSCC[C@@H](NC(=O)[C@@H](C)Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)O 5674153 PIUQWHRUBDAABM-BDJLRTHQSA-N 405.472 2.372 0 40 HEAB biogenic C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C 6033791 NHZIVUHIWRQRSQ-AWEZNQCLSA-N 403.442 2.300 0 40 HEAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)NC(C)(C)C)cc1 6322606 PWGYZDLXFOYNLN-UHFFFAOYSA-N 406.504 2.467 0 40 HEAB CCOc1ccccc1-n1nnnc1SCC(=O)c1ccc(CNC(C)=O)o1 6942236 KSLFGPQGCTUQJO-UHFFFAOYSA-N 401.448 2.265 0 40 HEAB CCOCc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)s1 8218055 HGUHGMIUZNIXJJ-NSHDSACASA-N 406.464 2.083 0 40 HEAB CCOC(=O)C1=C(CSc2nc(COc3ccc(C)cc3)n[nH]2)NC(=O)N[C@H]1C 8227544 BPDPSGLLLSFEHO-LBPRGKRZSA-N 417.491 2.303 0 40 HEAB COc1ccc(-c2nc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cs2)cc1 8274562 PCRILIPVVSARMB-UHFFFAOYSA-N 417.512 2.439 0 40 HEAB O=C(NCc1ccco1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1 8298543 XHKNBZCMRFWXNC-VPWXQRGCSA-N 407.474 2.271 0 40 HEAB biogenic,in-vitro Cc1ccccc1[C@@H]1CC(c2ccccc2NS(C)(=O)=O)=NN1S(C)(=O)=O 9060578 CHGSOJJEWJMKGY-SFHVURJKSA-N 407.517 2.477 0 40 HEAB O=C(/C=C/c1ccccc1)NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1 9569893 UYZBXYANDBFHNH-ZHACJKMWSA-N 417.506 2.107 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)[C@@H](Sc2nccc(O)n2)c2ccccc2)cc1 9699677 LETHBODJWFOUNC-INIZCTEOSA-N 416.484 2.302 0 40 HEAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1cc(F)cc(F)c1 12537434 HFCLKKAQSWOBTM-IBGZPJMESA-N 417.412 2.030 0 40 HEAB CC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)NCCc2cn3ccccc3n2)cc1 12669171 VLRYYOVFBCMFJC-OAHLLOKOSA-N 400.504 2.384 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCc3ccccc3)c2c1 12775532 YRJDRHIMJAPSDP-UHFFFAOYSA-N 413.499 2.489 0 40 HEAB COc1cc(C[C@@H]2CC(CN3C(=O)c4ccccc4C3=O)=NO2)c(OC)c2c1OCO2 15081353 OEEODOWTZOVRDY-CQSZACIVSA-N 424.409 2.416 0 40 HEAB O=C(CSc1c(Cl)cccc1Cl)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 15482639 FIXVVVBYGUCEOS-GFCCVEGCSA-N 423.387 2.417 0 40 HEAB CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 16248796 HCLMVIPWZWOLQA-UHFFFAOYSA-N 422.528 2.447 0 40 HEAB COc1cc(OC)c(OC)cc1CN1CCN(C(=O)c2ccnc(N(C)C)c2)CC1 19584194 ALLSLMCAPXODLN-UHFFFAOYSA-N 414.506 2.131 0 40 HEAB CCn1c(=O)oc2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)ccc21 19936822 IWRRIRMMTQXGDL-UHFFFAOYSA-N 401.488 2.121 0 40 HEAB CCOc1ccccc1N(CC(=O)NCCSc1ccccn1)S(C)(=O)=O 20237027 LGTCXNCLCKSXBD-UHFFFAOYSA-N 409.533 2.155 0 40 HEAB CC[C@H](CO)Nc1nc2nnnn2c2sc3c(c12)CCN(Cc1ccccc1)C3 20533197 QTHMATYTVUYBNT-CQSZACIVSA-N 409.519 2.475 0 40 HEAB COc1ccccc1C(=O)NCCNC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 20731596 QNPSOIWIPRTYLV-AWEZNQCLSA-N 415.877 2.248 0 40 HEAB CN(C)Cc1ccccc1CNC(=O)c1ccc(=O)n(CCOc2ccccc2)n1 21938478 AXCZXUFHMPBKKD-UHFFFAOYSA-N 406.486 2.314 0 40 HEAB Cc1ccc(C)c(NC(=O)C(=O)NC[C@@H](c2ccc(F)cc2)N2CCN(C)CC2)c1 22796222 ABWNZTLBMLSMHY-NRFANRHFSA-N 412.509 2.486 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NC[C@H]2CCCO2)c(Cl)c1 28208124 SOADAXBOALVSQU-CYBMUJFWSA-N 404.916 2.045 0 40 HEAB COC(=O)C[C@H](NC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)C(=O)OC 32069689 BSWODKXIGKTCNL-JSGCOSHPSA-N 405.476 2.290 0 40 HEAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCc3ccccc3O)CC2)c1 32859728 BMAQRRBYSIZIKX-UHFFFAOYSA-N 416.499 2.061 0 40 HEAB CC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 32976268 KQTFXZNMMVKNFL-UHFFFAOYSA-N 401.488 2.078 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)COCC(F)(F)F)cc2)C[C@@H](C)O1 40129108 AHINPSQFJZKMOU-TXEJJXNPSA-N 410.414 2.002 0 40 HEAB CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)C1 40129853 UOZQPQJMYXBYFF-LBPRGKRZSA-N 424.491 2.073 0 40 HEAB CCN1CCN(CCCNC(=O)c2cccc(I)c2)CC1 41443386 DOIZBWANWKHIDP-UHFFFAOYSA-N 401.292 2.049 0 40 HEAB O=C(CCCn1c(=O)oc2ccccc21)Nc1cccc(C(=O)N2CCOCC2)c1 48325941 PYGLJOLOWAXRAY-UHFFFAOYSA-N 409.442 2.486 0 40 HEAB CCCCNC(=O)Cn1nc2c(-c3nc(-c4ccc(C)cc4)no3)cccn2c1=O 57503405 XFLMJUIIPQANFH-UHFFFAOYSA-N 406.446 2.438 0 40 HEAB COc1ccc(C2(CNC(=O)[C@@H](C)n3nnc4ccccc4c3=O)CCOCC2)cc1 80338255 FFKDVXBVGYZTEO-MRXNPFEDSA-N 422.485 2.226 0 40 HEAB COc1ccc(NC(C)=O)cc1NS(=O)(=O)c1ccc(N2CCOC2=O)cc1 84774053 UWPHRXJQYGANNT-UHFFFAOYSA-N 405.432 2.411 0 40 HEAB CC(C)c1nccc(C2CCN(C(=O)CCCN3C(=O)NC(C)(C)C3=O)CC2)n1 89893773 KGZUJNVNDNMYIO-UHFFFAOYSA-N 401.511 2.417 0 40 HEAB Cn1nc(N2CCC[C@@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccc1=O 90592468 JGMJDXUBNDADQH-CQSZACIVSA-N 410.396 2.212 0 40 HEAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)[C@@H](C)C[S@](C)=O)c1 96012192 YAALHNAHCFSVLY-PGGUUEOZSA-N 424.544 2.335 0 40 HEAB O=C(NCc1c[nH]c2ccccc12)[C@@H]1CCCN(c2ccc(-n3cncn3)nn2)C1 96395533 HSZWDGFYEYCSDP-OAHLLOKOSA-N 402.462 2.071 0 40 HEAB O=C(CSc1ccc(F)cc1)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O 206637919 LTMDXAVHDIHTSE-UHFFFAOYSA-N 413.478 2.489 0 40 HEAB COc1cccc(N([C@@H](C)C(=O)NCCN(C)c2ccccc2)S(C)(=O)=O)c1 220180810 UMFPAPXVYHFLGB-INIZCTEOSA-N 405.520 2.102 0 40 HEAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(OCC(=O)N(C)C)c(C)c2)c1 223246431 IQXSHELILMFCBS-UHFFFAOYSA-N 408.476 2.280 0 40 HEAB COC(=O)c1ccc(C)c(S(=O)(=O)NCc2ccc(CN3CCCC3=O)cc2)c1 223864635 RPZVRQJZTXMBIA-UHFFFAOYSA-N 416.499 2.383 0 40 HEAB Cc1ccc(OCCNC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1C 224342511 AHUFANQZFYAIIA-UHFFFAOYSA-N 423.510 2.251 0 40 HEAB Cc1cccc(OCCNC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c1 225123504 HURIKEJVFKISPY-INIZCTEOSA-N 406.504 2.353 0 40 HEAB COc1ccc(CN2CCC(O)(c3csc(CN4CC[C@@H](O)C4)n3)CC2)cc1 225464769 SXHADMWWDILJIB-QGZVFWFLSA-N 403.548 2.202 0 40 HEAB biogenic,in-vitro CNC(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2ccccc2Cn2cccn2)C1 257216933 CWTFOJYAUBIUIE-HSZRJFAPSA-N 403.486 2.246 0 40 HEAB CS(=O)(=O)CC(=O)N1CCC[C@H](c2nc3ccc(-c4cccc(F)c4)cn3n2)C1 306126403 DUQLICDXXWDSHQ-INIZCTEOSA-N 416.478 2.286 0 40 HEAB COc1ccc(NC(=O)c2nnc3n2C[C@H]2CN(Cc4cccnc4)C[C@H]2C3)cc1 306130059 IVMIAHAQDVTOES-IAGOWNOFSA-N 404.474 2.238 0 40 HEAB COC[C@@H](C)NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 408621313 RDWNRKHVZBYLCM-OAHLLOKOSA-N 422.503 2.050 0 40 HEAB CC(C)NC(=O)CN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)C1(F)CC1)C2 585107158 QGSRIJLXTFJVBO-JOCHJYFZSA-N 411.481 2.147 0 40 HEAB Cc1ncn(CC(=O)N2[C@H]3CC[C@H]2CC(n2cc(Br)cn2)C3)c(=O)c1C 1775973330 FXPGSHLNYLXFON-GJZGRUSLSA-N 420.311 2.214 0 40 HEAB Cc1cc(C)n(-c2cc(N3CCN(c4ncc(Br)cn4)CC3)ncn2)n1 1888876387 WSJRPLYUOYZETR-UHFFFAOYSA-N 415.299 2.158 0 40 HEAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3ccc(F)cc3)cc12 914740 NVMGUFXBGVEMTE-UHFFFAOYSA-N 404.463 2.467 0 40 HEAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H]([C@H](C)O)N[C@]12C(=O)Nc1ccccc12 4090899 QMLNGBPKBHKELV-RUNWAEEFSA-N 415.877 2.494 0 40 HEAB biogenic CC(C)(C)NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 5227741 OYQQDWMPDCULFA-SFHVURJKSA-N 408.454 2.352 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccncc3)C2)cc1C 5986686 RNQCJJJDTILCFK-KRWDZBQOSA-N 403.504 2.116 0 40 HEAB O=C(CCNC(=O)N1CCn2c1nc1ccccc12)NCc1ccc2c(c1)OCO2 6664630 SERSCZUCHQQOBK-UHFFFAOYSA-N 407.430 2.001 0 40 HEAB O=C([C@@H]1COc2ccccc2O1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 7671654 PPOHTANPNNYGMR-YWZLYKJASA-N 421.453 2.271 0 40 HEAB Nn1c(COc2ccccc2F)nnc1SCCN1C(=O)c2ccccc2C1=O 7979297 UCKOIMSAPATZDZ-UHFFFAOYSA-N 413.434 2.098 0 40 HEAB CC(C)CN(C(=O)Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8235345 OBFDPZSUIMQRNN-UHFFFAOYSA-N 406.486 2.399 0 40 HEAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4ncccn4)CC3)CC2=O)cc1 8246760 CTOQUHSPJVUBBJ-KRWDZBQOSA-N 407.474 2.015 0 40 HEAB CC(C)N1C(=O)C(=O)N(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)C1=O 8312978 VYWJWKLUXXLLCL-KRWDZBQOSA-N 407.426 2.353 0 40 HEAB COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccccc3)c2=O)cc1 9660579 HCFOYCWQRIODDY-UHFFFAOYSA-N 416.437 2.254 0 40 HEAB CCN(CC)S(=O)(=O)N1CCN(C(=O)c2ccc3c4c(cccc24)CC3)CC1 10374798 NRRWRLNRTIXMGW-UHFFFAOYSA-N 401.532 2.283 0 40 HEAB O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)c1ccc(NC(=O)C2CC2)s1 11066035 DLPBYIRIAGICRP-UHFFFAOYSA-N 404.492 2.081 0 40 HEAB CC(=O)Nc1ccc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc1 11450551 NMHBJINYOHRRNG-UHFFFAOYSA-N 407.517 2.290 0 40 HEAB Cc1ccc(C(=O)NCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1 11513502 NIDPQBHZUUHXQX-UHFFFAOYSA-N 409.442 2.032 0 40 HEAB CCN(C(=O)[C@@H](C)Nc1ccc(OCC(F)(F)F)cc1)[C@@H]1CCS(=O)(=O)C1 11715029 AQTASNLCZLDEGX-TZMCWYRMSA-N 408.442 2.464 0 40 HEAB CCN(CC)CCC[C@@H](C)NC(=O)c1nnc2n(c1=O)CCN2c1ccc(C)cc1 12233709 FHNVJRYQHYAYRL-QGZVFWFLSA-N 412.538 2.339 0 40 HEAB CCCCc1ccc(N2CCn3c2nc2c3c(=O)n(CCOCC)c(=O)n2C)cc1 12532151 LCLWVNPGUBCDQV-UHFFFAOYSA-N 411.506 2.428 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)Nc1cccc(Br)c1 12780757 QBAURSSMXSNHID-UHFFFAOYSA-N 402.270 2.313 0 40 HEAB CCS(=O)(=O)N(CC(=O)NCc1cccc(C)c1)c1ccc2c(c1)OCCO2 13676606 WQOXQMJBLMCINZ-UHFFFAOYSA-N 404.488 2.239 0 40 HEAB C[C@@H]1Cc2ccccc2N1C(=O)CN1CCC(NS(=O)(=O)c2cccs2)CC1 14249648 WPIDGCWAMXWKAS-OAHLLOKOSA-N 419.572 2.469 0 40 HEAB COc1ccc(CNC(=O)CNC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1 15775198 RTBHSPPVIZDRFN-UHFFFAOYSA-N 405.495 2.075 0 40 HEAB O=C(NC(=S)NCCCCN1CCOCC1)c1ccc(Br)cc1 18191263 OGZGLLJZOPEATI-UHFFFAOYSA-N 400.342 2.166 0 40 HEAB Cc1cccc2c(C[C@@H](C)NC(=O)COc3nsnc3N3CCOCC3)c[nH]c12 19236625 VKXXDDFFCHKHBB-CQSZACIVSA-N 415.519 2.291 0 40 HEAB COCCOc1ccc(CN2CCc3[nH]c(-c4cccnc4)nc(=O)c3CC2)cc1 19593734 OKINWRYFHPMTBL-UHFFFAOYSA-N 406.486 2.458 0 40 HEAB COCCNC(=O)CN1CCC([C@@H]2CC=CCN(Cc3ccc(F)cc3)C2=O)CC1 19698383 HSSPIIFBHQRYLP-NRFANRHFSA-N 417.525 2.205 0 40 HEAB CN1CCN([C@@H](CNC(=O)C(=O)NC2CCCCCC2)c2ccc(F)cc2)CC1 22795842 HLQXYXOTOQAXAZ-FQEVSTJZSA-N 404.530 2.069 0 40 HEAB COc1cccc([C@@H](c2sc3nc(C)nn3c2O)N2CCC(C(N)=O)CC2)c1 23157852 FAJSITFMRJGSMV-HNNXBMFYSA-N 401.492 2.100 0 40 HEAB CN(Cc1ccsc1)C(=O)CNC(=O)c1ccc(S(=O)(=O)NC(C)(C)C)cc1 23957597 IWLGMGDCUYWMBA-UHFFFAOYSA-N 423.560 2.213 0 40 HEAB Cc1ccc(S(=O)(=O)CCC(=O)N[C@H](CN2CCOCC2)c2ccccc2)cc1 25107131 ZKNMAHMGVYDQNR-OAQYLSRUSA-N 416.543 2.349 0 40 HEAB NS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(OCC(F)(F)F)cc2)c1 32895569 MVCLNDXRCCJDAG-UHFFFAOYSA-N 410.395 2.076 0 40 HEAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3OC(C)=O)C2=O)o1 33741760 IBNXTILULHUKRI-NTEUORMPSA-N 414.370 2.093 0 40 HEAB COCCOc1ccnc(-c2noc([C@@H]3CCCN3C3CCN(C(C)=O)CC3)n2)c1 35425046 BREHAEXTPKBYCG-IBGZPJMESA-N 415.494 2.305 0 40 HEAB biogenic,in-vitro COc1cccc(NC(=O)NCCNC(=O)c2ccc(NC(C)=O)cc2)c1OC 35595027 QDJDPAHXPQFGEN-UHFFFAOYSA-N 400.435 2.214 0 40 HEAB CCN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1cc(F)ccc1OC 39986364 LLJYYEJSQVYLKC-UHFFFAOYSA-N 406.479 2.430 0 40 HEAB COc1ccc(OC)c(NC(=O)COC(=O)[C@H]2CCCN(C(=O)c3ccoc3)C2)c1 40059749 IWPOBDXLCBFHOH-AWEZNQCLSA-N 416.430 2.331 0 40 HEAB CC(C)c1ccc(-c2nc(C(=O)NCCN3CCS(=O)(=O)CC3)cs2)cc1 40088548 HXBQGBRAWZVVEY-UHFFFAOYSA-N 407.561 2.394 0 40 HEAB COc1ccccc1-c1n[nH]c(NC(=O)C2CCN(C(=O)c3cccnc3)CC2)n1 40154201 VVRYJEFXIMMEFD-UHFFFAOYSA-N 406.446 2.366 0 40 HEAB Cc1ccc(S(=O)(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c(Br)c1 45810881 OUZSGWUVDUIZCI-LBPRGKRZSA-N 408.339 2.098 0 40 HEAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)NC[C@H]3CCCO3)c2=O)c1 57492117 RVMYFUFJNQPHCJ-MRXNPFEDSA-N 413.499 2.126 0 40 HEAB Cc1sc2nc(COC(=O)CCNS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C 69508720 TURNAVIHMWLQHR-UHFFFAOYSA-N 421.500 2.013 0 40 HEAB CCN(CC)CCO[C@@H]1CCN(CC(=O)N(C)CC(=O)Nc2ccccc2Cl)C1 72309459 LBEBQRWIKRFPFQ-QGZVFWFLSA-N 424.973 2.170 0 40 HEAB CCOCCCNC(=O)[C@@H]1C[C@H]2CC[C@@H]1C[C@@]21NC(=O)c2ccc(OC)cc2O1 72339193 JYKQVIWDZWITPP-BDDLKOOFSA-N 402.491 2.493 0 40 HEAB CSc1cccc(NC(=O)[C@@H](C)NC(=O)N2CCN(c3ncccn3)CC2)c1 80338434 BSLUZPFNBXAEMG-CQSZACIVSA-N 400.508 2.057 0 40 HEAB O=C([C@H]1CCCO1)N1CCN(CCC(=O)N2CCC[C@H]2Cc2cccc(F)c2)CC1 89775046 OBEAFSWUUZUGKS-LEWJYISDSA-N 417.525 2.073 0 40 HEAB C[C@H](Oc1cccc(Cl)c1Cl)C(=O)N1CCC(O)(CN2CCOCC2)CC1 95458545 CHKIMDLPCIVZOQ-AWEZNQCLSA-N 417.333 2.446 0 40 HEAB O=C(OCc1ccccc1)C1=NN[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12 100165693 IBCWCPCOCVOGKE-HUUCEWRRSA-N 417.343 2.266 0 40 HEAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(OC)c1O 210838318 OLWJHCSOKQYYHT-OVCLIPMQSA-N 411.414 2.249 0 40 HEAB COc1ccc2c(c1)CCC[C@H]2NS(=O)(=O)c1nnc(NC(=O)C(C)C)s1 223309396 GOQKAXQKILUDQD-CQSZACIVSA-N 410.521 2.497 0 40 HEAB COc1ccccc1OCCNC(=O)[C@H](C)N(c1ccc(C)cc1)S(C)(=O)=O 223888889 WOFZAYBUBMXFGD-INIZCTEOSA-N 406.504 2.353 0 40 HEAB Cc1ccc(-c2noc(CNC(=O)[C@@H](c3ccccc3)N(C)S(C)(=O)=O)n2)cc1 225136661 WRSFIACZDYJZEZ-GOSISDBHSA-N 414.487 2.294 0 40 HEAB S=C(Nc1nc(N2CCOCC2)cc(N2CCc3ccccc3C2)n1)NC1CC1 226003397 FBGWJKLIZROIEG-UHFFFAOYSA-N 410.547 2.325 0 40 HEAB Cc1ccc(N2C[C@H]3[C@@H](C2)Oc2ncccc2S(=O)(=O)N3Cc2ccccc2)nn1 306132477 LKISYQVVLKQURG-ZWKOTPCHSA-N 423.498 2.021 0 40 HEAB C[C@H](C(=O)N(C)Cc1ccccc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408703323 FBNAFCXOZAVZLX-OAHLLOKOSA-N 404.488 2.271 0 40 HEAB COc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(F)c(Cl)c2)cc1OC 409117197 KZPRYPLHEZENMX-UHFFFAOYSA-N 402.831 2.413 0 40 HEAB O=C(NCc1ccccc1-n1cccn1)N[C@@H]1CC(=O)N(CCOc2ccccc2)C1 509761131 LCUCOZKACZWUIQ-LJQANCHMSA-N 419.485 2.351 0 40 HEAB CCN(CC)CC(=O)Nc1cccc(NC(=O)c2cnn(-c3ccc(O)nn3)c2C)c1 553738114 HIULWGLPYFVKKT-UHFFFAOYSA-N 423.477 2.209 0 40 HEAB CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1CC(=O)Nc1cccc2c1CCCC2 585183502 QLBANPBJDKANHY-QHCPKHFHSA-N 420.557 2.436 0 40 HEAB O=C([C@H]1CCCN1S(=O)(=O)c1ccccc1)N1CCO[C@H](Cc2ccccc2)C1 678972193 XAYGFAFUINMWPE-TZIWHRDSSA-N 414.527 2.310 0 40 HEAB C[C@H](NC(=O)[C@@H](O)[C@@H](O)c1nc2ccccc2[nH]1)c1nc(-c2cccc(F)c2)no1 1545119997 LFBTYLYZLVDCEE-JQAFLVLXSA-N 411.393 2.024 0 40 HEAB CN(C(=O)c1cn(C)nc1C(F)F)C1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1 1565523007 DIHVPBHKDVGPMN-UHFFFAOYSA-N 418.452 2.054 0 40 HEAB CC(C)c1ccc2c(c1)NC(=O)CN1CCN(C(=O)c3nccs3)C[C@H]1CO2 1772594604 OSEMPCGYYFROPH-HNNXBMFYSA-N 400.504 2.424 0 40 HEAB O=S(=O)(c1ccccc1)N1CCCCN(S(=O)(=O)c2ccccc2)COC1 1611183 XFQCHZDMJYQYBL-UHFFFAOYSA-N 410.517 2.094 0 40 HEAB NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2cccc(Cl)c2Cl)cc1 2646443 MKFGBPRUJPHKKC-UHFFFAOYSA-N 409.316 2.162 0 40 HEAB COC(=O)CNC(=O)c1sc2ncn(Cc3ccccc3Cl)c(=O)c2c1C 2921721 PNBXVOFEDKUEEW-UHFFFAOYSA-N 405.863 2.371 0 40 HEAB Cc1ccc(Cl)cc1N1CCN(C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1 2951992 DBUKAIUDLDDVNZ-UHFFFAOYSA-N 412.877 2.000 0 40 HEAB Cc1coc2cc3oc(=O)c(CC(=O)N[C@H](CC[S@](C)=O)C(=O)O)c(C)c3cc12 4081315 VRINVXPZWWHUEC-MHTXLSKPSA-N 419.455 2.037 0 40 HEAB biogenic O=C(COC(=O)c1ccccc1NCCC1=CCCCC1)N[C@H]1CCS(=O)(=O)C1 4253973 PLPMZWJJTOMXFJ-KRWDZBQOSA-N 420.531 2.449 0 40 HEAB Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)C(=O)NCc2ccco2)c2ccco2)cc1 4519067 NMIURGQHRZOVPI-SFHVURJKSA-N 416.455 2.129 0 40 HEAB CCCCNS(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccccc2F)cc1 4895300 AYGIGBCKZAZEBT-UHFFFAOYSA-N 414.524 2.425 0 40 HEAB Cn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1C1CC1 4946793 NKJHZJJRROIDRV-UHFFFAOYSA-N 421.548 2.208 0 40 HEAB Nc1nc(SCC(=O)OCc2ccccc2)[nH]c(=O)c1NC(=O)c1ccco1 6309649 UAUHDIRBZHZIHV-UHFFFAOYSA-N 400.416 2.033 0 40 HEAB O=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)O)CC4)cc13)CCCC2 6921110 BULLCBUMWTWOAK-UHFFFAOYSA-N 418.471 2.297 0 40 HEAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O 7574509 FUARGOBIMBRMIA-CQSZACIVSA-N 417.462 2.210 0 40 HEAB Cc1ccc(-n2nnnc2SCC(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc1 7586140 YFOMMJBEKCHYEV-GOSISDBHSA-N 408.531 2.454 0 40 HEAB COc1ccccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)CCC3=O)c2)CC1=O 7928568 QUZBYLDVQVCSAW-AWEZNQCLSA-N 408.410 2.307 0 40 HEAB O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1ccc(S(=O)(=O)N2CCCC2)cc1 8037739 JZAIFYAPDRWYGF-FQEVSTJZSA-N 413.543 2.475 0 40 HEAB Cn1c(CNC(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)nc2ccccc21 8135634 PVMKHJCICXOVNR-UHFFFAOYSA-N 418.544 2.278 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnnn1C1CCCC1)CC2 8231276 DZAXDAJWKUJHDQ-UHFFFAOYSA-N 403.508 2.482 0 40 HEAB C[C@]1(C2CC2)NC(=O)N(CC(=O)NC[C@H](c2ccccc2Cl)N2CCCC2)C1=O 9516907 SWQIJHWYGPRNJP-DYESRHJHSA-N 418.925 2.314 0 40 HEAB O=C(CCn1cnc2sccc2c1=O)Nc1cccc(-c2nnnn2C2CC2)c1 9958856 KVGAIQTUOGDOAI-UHFFFAOYSA-N 407.459 2.475 0 40 HEAB COc1ccccc1N1CCN(C(=O)c2ccc(=O)n(Cc3cccc(F)c3)n2)CC1 11781347 UMWNRAMFRVSMMS-UHFFFAOYSA-N 422.460 2.402 0 40 HEAB Cc1csc2c(C3CCN(C(=O)CCN4C(=O)NC(C)(C)C4=O)CC3)nc(C)n12 12087552 XZMHNICDYQDGEY-UHFFFAOYSA-N 417.535 2.439 0 40 HEAB COc1ccc(NC(=O)c2cc(C3CC3)n([C@@H]3CCS(=O)(=O)C3)n2)c(OC)c1 12229717 ZNAQBKYOARSGBX-CYBMUJFWSA-N 405.476 2.390 0 40 HEAB CS(=O)(=O)c1ccc2nc(NC(=O)CN3Cc4ccccc4C3=O)sc2c1 12407671 HNYZHAIPVHQYEN-UHFFFAOYSA-N 401.469 2.294 0 40 HEAB Nc1cc(N)nc(SCC(=O)NC2(c3ccc4c(c3)OCCO4)CCCC2)n1 12526959 BHAKBBZCIDHPGL-UHFFFAOYSA-N 401.492 2.090 0 40 HEAB COc1ccccc1C(=O)COC(=O)CCNS(=O)(=O)c1ccc(C)c(C)c1 12875100 ZWTUUQMQUGYOAA-UHFFFAOYSA-N 405.472 2.407 0 40 HEAB CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sccc2C(N)=O)C1=O 12903608 HDCVFVNNGSUQIV-IBGZPJMESA-N 400.460 2.033 0 40 HEAB COc1ccc(-c2ccc(=O)n(CCCNS(=O)(=O)c3cccs3)n2)cc1 13798573 FZAZLRHTGFUECH-UHFFFAOYSA-N 405.501 2.349 0 40 HEAB O=C(Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21)NCCc1ccccc1 14135998 DVNFLMNJYUZYNR-UHFFFAOYSA-N 419.481 2.042 0 40 HEAB Cc1cccc(N2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(F)cc3)CC2)c1C 16644605 QFYALVNSCHQZOL-KRWDZBQOSA-N 419.522 2.458 0 40 HEAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)NCCSc1ccccc1 17479711 JJCPQTAVMJQNOQ-NRFANRHFSA-N 411.483 2.125 0 40 HEAB O=C(CN1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1)N1CCOCC1 18061234 GCGPIJOTVKGOMT-UHFFFAOYSA-N 417.513 2.278 0 40 HEAB O=C(c1ccncc1)N1CCO[C@@](Cc2ccccn2)(C(=O)NCc2ccccc2)C1 19695583 LCISDAHRJQONMA-XMMPIXPASA-N 416.481 2.247 0 40 HEAB Cc1cnc(C(=O)N2CCO[C@@H](c3c(C(=O)N(C)C)sc4ncccc34)C2)cn1 19702710 WZMTXIMLTOYKKF-OAHLLOKOSA-N 411.487 2.310 0 40 HEAB Cn1c(=O)c2ccc([C@H]3CCCN(C(=O)CCc4ccc(F)cc4)C3)nc2n(C)c1=O 19743001 CWUQOHHBMAFION-INIZCTEOSA-N 424.476 2.110 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)N(C)Cc2ccccc2OC)Oc2ccccc21 20104773 JARGABMHHBRSSH-IBGZPJMESA-N 404.488 2.271 0 40 HEAB COc1ccccc1-c1c2c(nc3nc(N4CCOCC4)[nH]c(=O)c13)CCCC2=O 20673668 XTSLMJZIEKXZRA-UHFFFAOYSA-N 406.442 2.349 0 40 HEAB CCOC(=O)c1c(NC(=O)CN2CCC(C(N)=O)CC2)sc2c1CC[C@@H](C)C2 21131234 YLBBCBKUDPJXHY-GFCCVEGCSA-N 407.536 2.185 0 40 HEAB COc1ccc(OCc2cc(C(=O)OCc3nc(N)nc(N(C)C)n3)c(C)o2)cc1 21977518 YKFOLDFHDZZWBB-UHFFFAOYSA-N 413.434 2.366 0 40 HEAB CCN1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)CC1 23423254 HOPSRTAFDCQFMS-UHFFFAOYSA-N 419.522 2.181 0 40 HEAB CC(=O)Nc1cccc(C(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)c1 24866211 WOESGCZITNPHEY-UHFFFAOYSA-N 404.474 2.128 0 40 HEAB CCOc1cc(CN(C)C(=O)[C@@H]2CCCCN2S(C)(=O)=O)ccc1OC(F)F 33080846 NBOQFXYGIDPEMR-AWEZNQCLSA-N 420.478 2.459 0 40 HEAB Cc1nn(-c2ccc3nnc(C)n3n2)c2c1[C@@H](c1ccc(C(=O)O)cc1)CC(=O)N2 33271423 RCNDNBOGWHXPIT-CQSZACIVSA-N 403.402 2.099 0 40 HEAB CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 40005265 NENDCNCKOOORTA-VBKZILBWSA-N 400.500 2.241 0 40 HEAB CC(C)N1C(=O)[C@@H](NC(=O)C(=O)NC2CC(C)(C)NC(C)(C)C2)c2ccccc21 40267489 YTTHBHUULYGIOJ-KRWDZBQOSA-N 400.523 2.024 0 40 HEAB CC(=O)NS(=O)(=O)c1ccc(NC(=O)Cn2cc(C(C)=O)c3ccccc32)cc1 40267968 KUMRQKUIOSSRKT-UHFFFAOYSA-N 413.455 2.307 0 40 HEAB O=C1NCCc2ccc(S(=O)(=O)NCCc3nc4ccccc4n3C(F)F)cc21 72314019 HGQUBXJFAICLSX-UHFFFAOYSA-N 420.441 2.238 0 40 HEAB CC(C)CC(=O)Nc1ccc(Br)cc1S(=O)(=O)N1CCOCC1 78875441 BJQYMQSDONJRAH-UHFFFAOYSA-N 405.314 2.455 0 40 HEAB COC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1nn(C(C)C)c(=O)c2ccccc12 95479402 AKKWJVSCUYUAPV-FQEVSTJZSA-N 407.470 2.420 0 40 HEAB CCN1CC[C@]2(CN(CCOC)CC23CCN(C(=O)c2cccs2)CC3)C1=O 96262790 LRRXVCLUWAMTIU-NRFANRHFSA-N 405.564 2.171 0 40 HEAB O=c1c(CN2CCCCCC2)coc(O)c1CN1CCN(C2CCOCC2)CC1 101373660 SBYUXGGRFDJVNP-UHFFFAOYSA-N 405.539 2.018 0 40 HEAB C=C1c2cc3c(cc2C[C@H]2N1C(=O)[C@@H](C)N1C(=O)c4ccccc4[C@@]21O)OCCCO3 102817773 UXSPXGUJOHSEOX-FCDRKTINSA-N 418.449 2.275 0 40 HEAB O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1nc2cc3c(cc2s1)OCCO3 103104203 QMCDCILATDWXFP-RYUDHWBXSA-N 413.455 2.347 0 40 HEAB CC(C)OCCCNS(=O)(=O)c1ccc(NC[C@H]2CCCO2)c(C(=O)O)c1 217646466 OGSZVBDNCLRFTR-CQSZACIVSA-N 400.497 2.069 0 40 HEAB CC(C)C(=O)Nc1nnc(S(=O)(=O)NCCSCc2ccccc2)s1 222541483 NUAMCWVYWPZDDK-UHFFFAOYSA-N 400.551 2.344 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(C)c2)ccc1OC 223783846 XRPBGTOEBSCNBY-UHFFFAOYSA-N 417.487 2.291 0 40 HEAB CS(=O)(=O)N1C[C@@H](C(=O)NCCOc2ccccc2Cl)Oc2ccccc21 224388262 WCRCHXCYOQDFKB-KRWDZBQOSA-N 410.879 2.062 0 40 HEAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(C(=O)N(C)C)cc3)ccc21 224949685 MDCKXLVMUWCFCW-UHFFFAOYSA-N 401.488 2.488 0 40 HEAB O=S(=O)(NC[C@@](O)(c1ccco1)c1cccs1)c1ccc2c(c1)OCCO2 225589844 KVCFQRUDKMZTNB-GOSISDBHSA-N 407.469 2.327 0 40 HEAB C[C@@]12CC[C@@H](C[C@H]1C(=O)NCCN1CCCCC1)[C@]1(C2)NC(=O)c2cccnc2N1 253595711 HRJRKHBJKIHOJX-VONVNUAUSA-N 411.550 2.362 0 40 HEAB Cc1nonc1CNC(=O)[C@]1(C)CCCN(C(=O)c2cnc(-c3ccccc3)nc2)C1 257251786 JSFNSBMCVMERLK-JOCHJYFZSA-N 420.473 2.394 0 40 HEAB Cc1cc(C(=O)N2CCC3(CC2)C[C@H](N(C)C)[C@@](C)(O)CO3)nn1-c1ccccc1 257339439 ZBSXQYLZPNXQKG-UNMCSNQZSA-N 412.534 2.257 0 40 HEAB CCOc1ccc(NC(=O)COc2cccc([C@@H]3CC(=O)N=C4N=CNN43)c2)cc1 409377145 FDEYPCUNDQVDJX-SFHVURJKSA-N 407.430 2.279 0 40 HEAB O=S(=O)(NC[C@](O)(c1ccccc1)C1CCOCC1)c1ccc2c(c1)CCO2 575614025 ZJFZEJNQZFLQPC-NRFANRHFSA-N 403.500 2.214 0 40 HEAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCC[C@H](CCO)c2ccsc2)cc1 585150709 ACNWSHNQJHUMOJ-CQSZACIVSA-N 422.528 2.236 0 40 HEAB Cc1noc(C)c1C(=O)N1CCCN(c2ccc3nnc(-c4cccnc4)n3n2)CC1 1775973027 DAWQPFGCJHLYNK-UHFFFAOYSA-N 418.461 2.144 0 40 HEAB CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 675272 PFFSWNBNXWUBID-UHFFFAOYSA-N 404.488 2.287 0 40 HEAB O=C(COC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)c1ccccc1 2285257 HYLFVODOYMVWGN-KRWDZBQOSA-N 403.456 2.184 0 40 HEAB Cc1nnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)n1-c1ccccc1 3409909 DQJMDXKNZIMIDI-UHFFFAOYSA-N 411.487 2.245 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O 3412487 QXEYRKSMSVSGRK-LFVRLGFBSA-N 421.453 2.203 0 40 HEAB Cc1cc(C)c(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)[nH]n2)c(O)c1 5926690 XXPVIFGQXWWDBG-UHFFFAOYSA-N 414.487 2.019 0 40 HEAB COC(=O)c1ccc(/C=C/C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1 5968526 VCVHVAXSTMMELW-FMIVXFBMSA-N 408.454 2.378 0 40 HEAB CCOC(=O)CN1C(=O)N(CC(=O)OCC)C(c2ccccc2)(c2ccccc2)C1=O 6546469 PYEWXOLVEZYTRC-UHFFFAOYSA-N 424.453 2.321 0 40 HEAB CCCc1cc(=O)oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc12 6669319 HBNQUISCOCBVHL-UHFFFAOYSA-N 416.455 2.410 0 40 HEAB CCn1c(CN2CCC[C@@H](C)C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 6908105 NCOQCEAQLYOWIY-MRXNPFEDSA-N 406.552 2.309 0 40 HEAB C[C@H]1CCCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 7525144 TUAXLNXIWYVBQZ-AWEZNQCLSA-N 417.934 2.186 0 40 HEAB C[C@]12CCC(=O)N1[C@H](C(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)CS2 7768630 ZEEUOZDNIHTQQB-LPHOPBHVSA-N 423.560 2.254 0 40 HEAB COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1 7977389 HPQHJNHXWYQPAX-ZQNFCJTASA-N 417.849 2.443 0 40 HEAB CNS(=O)(=O)c1cc(NC(=O)C[C@@H]2Sc3ccccc3NC2=O)ccc1C 7979283 UIPKAKCXCPXNOQ-HNNXBMFYSA-N 405.501 2.345 0 40 HEAB CCCCn1c(N)c(N(C)C(=O)c2cc(Cl)nc3ccccc23)c(=O)[nH]c1=O 7986651 YYCCUMZCDSYXIO-UHFFFAOYSA-N 401.854 2.397 0 40 HEAB COc1ccccc1N1C(=O)/C(=C/c2cc(OC)c(O)c(OC)c2)C(=O)NC1=S 8169216 ZECLIMGFLDDOHU-XYOKQWHBSA-N 414.439 2.249 0 40 HEAB Cc1cn2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc2n1Cc1ccco1 8656851 VOOIJFXTDAQWFB-UHFFFAOYSA-N 407.405 2.287 0 40 HEAB COc1cccc(-c2nc(Cn3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)cs2)c1 9963449 DYQHVFSADFDTCN-UHFFFAOYSA-N 417.878 2.268 0 40 HEAB Cc1ccc(CCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 10110532 HSDFVBDNJJUYFG-UHFFFAOYSA-N 418.515 2.281 0 40 HEAB Cc1cccc(N(Cc2ccc(C(=O)N3CCN(C)CC3)cc2)S(C)(=O)=O)c1 10688616 AWYZVMIEMKLLPB-UHFFFAOYSA-N 401.532 2.349 0 40 HEAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccccc3C(=O)NC3CC3)C2=O)cc1 11610303 UKAZTACFZSDKAG-QHCPKHFHSA-N 420.469 2.293 0 40 HEAB Cc1c(NC(=O)[C@H](C)Sc2ncnc3c2cnn3C)c(=O)n(-c2ccccc2)n1C 11677284 XJBZHBJOZDMXNW-ZDUSSCGKSA-N 423.502 2.280 0 40 HEAB O=C(CN1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2)NCc1ccc(F)cc1 12085571 HBEFAYCDHLWNIR-JOCHJYFZSA-N 410.449 2.006 0 40 HEAB O=C(Nc1ccc(N2CCOCC2)cn1)[C@H]1CCCN(C(=O)c2cccs2)C1 12538478 GNBBCOISFZYUTJ-HNNXBMFYSA-N 400.504 2.471 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CNC(=O)NCc2ccccc2)cc1 12605214 OBVJGTLSVUELFN-UHFFFAOYSA-N 418.519 2.155 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)OC(C)C)CC2)cc1C 12858922 SBMVRBSIGZWYRN-UHFFFAOYSA-N 410.536 2.162 0 40 HEAB Cc1cc(OCC(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)ccc1Cl 13042220 QQWVFEHWLHOTAM-GOEBONIOSA-N 401.912 2.222 0 40 HEAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1C 13668748 BQLMJRHOEHXENT-UHFFFAOYSA-N 419.503 2.423 0 40 HEAB Cc1cccc(N2CCN(S(=O)(=O)c3c(C)nc4sccn4c3=O)C[C@H]2C)c1 16349533 GPHMSSPNKKJPPV-CQSZACIVSA-N 418.544 2.272 0 40 HEAB CCN1CCN([C@@H](c2cccc(OC)c2OC)c2nnnn2Cc2ccco2)CC1 19528046 SOJXGNDKQPFHNF-IBGZPJMESA-N 412.494 2.059 0 40 HEAB COc1ccc(CN2CCc3c(O)nc([C@@H]4CCN(C(=O)C5CC5)C4)nc3C2)cc1 19555606 HTYNNVUJKHUTTK-QGZVFWFLSA-N 408.502 2.475 0 40 HEAB Cc1ccc([C@H](CNC(=O)c2cccc(-n3nnnc3C)c2)N2CCOCC2)cc1 19662358 SSMHOZWYEFILID-NRFANRHFSA-N 406.490 2.082 0 40 HEAB CN1CCC(NS(=O)(=O)c2ccc3c(c2)[C@H](NC(=O)C2CCCC2)CC3)CC1 19749552 MLWSWPAOPGJSHT-HXUWFJFHSA-N 405.564 2.353 0 40 HEAB Cc1ccc(C)c(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)N(C)C)c1 20244779 AHJHJRUMSQBOQJ-UHFFFAOYSA-N 419.503 2.326 0 40 HEAB NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2cccc(Cl)c2)n1)C(=O)O 20718672 AGWVHKSDNPBEQM-CYBMUJFWSA-N 410.883 2.024 0 40 HEAB CC1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(F)c(F)c2)CC(=O)N3)CC1 22610311 MELALAOWNZIEGG-GFCCVEGCSA-N 417.416 2.349 0 40 HEAB Cc1ccccc1CN1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1 23805084 IOLDNSDMDXXMOF-UHFFFAOYSA-N 400.548 2.497 0 40 HEAB C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCCN(CC(=O)NC(C)(C)C)CC1 32764787 CZDVOOWAQDKHQH-QZGUCNERSA-N 418.626 2.382 0 40 HEAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3coc(Br)c3)CC2)C1 32779921 ZHHCDOTZSIZGHM-ZIAGYGMSSA-N 412.328 2.304 0 40 HEAB CC(=O)c1ccccc1OCCOC(=O)C1CCN(c2ccc(C(N)=O)cn2)CC1 32873903 HQQYYXJEHOJRKI-UHFFFAOYSA-N 411.458 2.222 0 40 HEAB Cc1ccc(N2C[C@@H](C(=O)NCc3cccc(NS(C)(=O)=O)c3)CC2=O)cc1F 32903197 RECYESBJRTWUMN-HNNXBMFYSA-N 419.478 2.175 0 40 HEAB COC(=O)CCNC(=O)c1sc2ncn(Cc3cccc(F)c3)c(=O)c2c1C 36360930 HOAKUJAESVWBAB-UHFFFAOYSA-N 403.435 2.247 0 40 HEAB Cc1c(NC(=O)CN2CCN(c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C 36383856 SVXITKCAPZLAEE-UHFFFAOYSA-N 405.502 2.245 0 40 HEAB Cc1cc(C)n(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)n1 39984919 DALDUVFBRWFQLC-QGZVFWFLSA-N 422.526 2.246 0 40 HEAB Cc1ccc(-c2nnc(CCC(=O)NCc3ccnc(N4CCN(C)CC4)c3)o2)cc1 40118608 ZSSAIWCJKXXAQG-UHFFFAOYSA-N 420.517 2.441 0 40 HEAB CCNC(=O)CN1CCCN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)CC1 60093235 CXJIUCBCQVVDDR-CYBMUJFWSA-N 402.322 2.431 0 40 HEAB CNc1ncc(C(=O)N[C@@H]2CCc3ccc(S(=O)(=O)NC4CCCC4)cc32)cn1 72345791 VACJPHWLFDGVAD-GOSISDBHSA-N 415.519 2.157 0 40 HEAB COc1ccc(C2(CNC(=O)CN3C(=O)CC4(CCCC4)C3=O)CCOCC2)cc1 79193723 GSLNBNDZGCZBEB-UHFFFAOYSA-N 414.502 2.179 0 40 HEAB biogenic O=C(Nc1ccc(F)cc1F)C(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 94992986 DORMYRXPOWCLKI-UHFFFAOYSA-N 412.396 2.369 0 40 HEAB Cn1cnnc1S(=O)(=O)C1CCN(C(=O)c2cc3cc(F)ccc3s2)CC1 96104202 DHWZTXKYVUBKNQ-UHFFFAOYSA-N 408.480 2.247 0 40 HEAB COC(=O)C[C@@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1oc(C)cc(=O)c1O 96115608 PICYOKGFALPIKJ-ZDUSSCGKSA-N 406.387 2.291 0 40 HEAB biogenic Cc1ccc([C@@H]2[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)OCC(=O)N2C)cc1 96182388 PXYFNZKUDUGGKM-DHIUTWEWSA-N 407.514 2.238 0 40 HEAB COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCOCC2)c2ccc(F)c(F)c2)o1 96232451 KRVZACMKAINRBJ-CQSZACIVSA-N 409.385 2.151 0 40 HEAB Cc1cc2ncc(CCCNC(=O)CCc3ccc(S(C)(=O)=O)cc3)cn2n1 206821437 OIIUICLYOUFMBK-UHFFFAOYSA-N 400.504 2.123 0 40 HEAB COc1ccc(OC)c(N([C@H](C)C(=O)N2CCc3ccccc32)S(C)(=O)=O)c1 220219162 AYLGHYHRNBQUIC-CQSZACIVSA-N 404.488 2.448 0 40 HEAB CS(=O)(=O)N[C@@H](CC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 225947271 MMBINQJWMUZMGZ-SFHVURJKSA-N 423.485 2.294 0 40 HEAB C[C@H]1CN(c2ncc3c(n2)[C@]2(CCN(Cc4nccs4)C2)COC3)C[C@@H](C)O1 253602438 BMXZIRGMECJYSX-MDOVXXIYSA-N 401.536 2.221 0 40 HEAB CNc1nc([C@@H]2CCN(S(=O)(=O)c3ccc(F)c(C)c3)C2)nc2c1CN(C)CC2 257221181 DNVHDOFKANCWEP-CQSZACIVSA-N 419.526 2.132 0 40 HEAB COc1ccc(OC)c(C(=O)N2CCC[C@H](c3nc(C)c(CC(N)=O)c(C)n3)C2)c1 257253691 JZXHKHOILHCKOC-HNNXBMFYSA-N 412.490 2.158 0 40 HEAB COc1ccc(CN(CCO)C(=O)c2sc3ncnc(O)c3c2C)cc1OC 257319839 VUFYRGDPSJZKPO-UHFFFAOYSA-N 403.460 2.357 0 40 HEAB CN(C)C(=O)N1CCC2(CC1)CN(C(=O)Cc1cccs1)Cc1cn(C)nc12 306132150 LAAANMUVXBZKKK-UHFFFAOYSA-N 401.536 2.082 0 40 HEAB CNS(=O)(=O)c1csc(C(=O)N2CCC[C@@H](n3ccc(C(F)(F)F)n3)C2)c1 542094430 VIBUXPMTBAALAX-SNVBAGLBSA-N 422.454 2.349 0 40 HEAB COc1ccc(OC)c(CN2CCN(C(C)=O)C[C@H](Cc3cn4ccnc4cn3)C2)c1 2037838476 IPWUKZDBMOKCAW-GOSISDBHSA-N 423.517 2.270 0 40 HEAB O=C(CSc1nnc(Nc2ccccc2)s1)NCCN1C(=O)CSC1=O 2627670 IPYYPNXNDRADBC-UHFFFAOYSA-N 409.518 2.185 0 40 HEAB CCOC(=O)C(Cc1ncc(C(F)(F)F)cc1Cl)(NC(C)=O)C(=O)OCC 3128122 OUFYFBFCAFUWHQ-UHFFFAOYSA-N 410.776 2.297 0 40 HEAB COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)o1 3660417 YLZIRGNZUVFEPL-UHFFFAOYSA-N 416.459 2.289 0 40 HEAB COc1cc(OC)cc(C2=NN3C(=NC(C)=C(C(N)=O)[C@@H]3c3ccc(F)cc3)N2)c1 4279799 KXJPWOAUGYPXND-SFHVURJKSA-N 409.421 2.280 0 40 HEAB CCSC(SCC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 4371034 OGSWVSGRSHUBOP-OAGGEKHMSA-N 424.537 2.177 0 40 HEAB Cc1cn2c3c(=O)n(C/C=C/c4ccccc4)c(=O)n(C)c3nc2n1C[C@@H]1CCCO1 4386505 OEFWDAWPVCTONC-OPUMOTSWSA-N 419.485 2.350 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)N(C)Cc2ccccc2)cc1C 4438360 JHYHTAHIKKVFDO-QGZVFWFLSA-N 418.515 2.172 0 40 HEAB CCOC(=O)C1=C2S[C@@H](C)C(=O)N2C(N)=C(C(=O)OC)[C@@H]1c1ccc(C)cc1 4517179 UKDBELSQEUBIFU-AAEUAGOBSA-N 402.472 2.174 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NC2CCCC2)cc1 4554119 WAALOZBLDCSXRC-GOSISDBHSA-N 421.563 2.103 0 40 HEAB COCCNC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(C)c(C)c1 4848384 UBSBOHWEIHZZQF-UHFFFAOYSA-N 418.519 2.274 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)c3ccc[nH]3)CC2)cc1 6507370 SIZMOIZRFBWUMM-UHFFFAOYSA-N 420.487 2.240 0 40 HEAB Cc1cccc(NC(=O)CNC(=O)CN(C)CC(=O)Nc2ccc(F)cc2)c1C 8121149 XGRRJOUCYMIMPP-UHFFFAOYSA-N 400.454 2.068 0 40 HEAB CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nc2cc(S(N)(=O)=O)ccc21 8135862 DXXNJANAINACDZ-GXTWGEPZSA-N 410.565 2.491 0 40 HEAB Cc1ccc(N2CCn3c2nn(CC(=O)Nc2cc(C)cc(C)c2)c(=O)c3=O)cc1 8849646 NEIGFAHYTNCSCU-UHFFFAOYSA-N 405.458 2.121 0 40 HEAB Cn1c(CNC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc2ccccc21 9643245 ZSOAYTQLQWMTPE-CQSZACIVSA-N 406.442 2.014 0 40 HEAB COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N(C)Cc1ccccc1 12004605 CRMIATJVYRNFIX-UHFFFAOYSA-N 424.544 2.446 0 40 HEAB CCOC(=O)Cn1cc2c(c1-c1cccc(Br)c1)c(=O)n(C)c(=O)n2C 12413521 CJHMDGDJMFCNMM-UHFFFAOYSA-N 420.263 2.031 0 40 HEAB COc1ccc([C@@H](NC(=O)c2nn(C)c(=O)c3ccccc23)c2nccn2C)cc1 12560333 GJSXBYCTDUACCO-GOSISDBHSA-N 403.442 2.195 0 40 HEAB C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCC(C(=O)Nc2ccccc2O)CC1 12795355 ITERHCVVHHXKEN-CYBMUJFWSA-N 423.473 2.240 0 40 HEAB O=C1CCCN1c1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc3ccccn23)cc1 12879879 DQCNEWNOZSBELF-KRWDZBQOSA-N 411.487 2.382 0 40 HEAB Cc1nn(-c2ccc(N3CCN(S(=O)(=O)c4ccccc4)CC3)nn2)c(C)c1C 13009357 DDZZUKZXWMHTJQ-UHFFFAOYSA-N 412.519 2.098 0 40 HEAB COc1ccc2c(c1)cc(C(=O)NCC(=O)N1CCN(Cc3ccccc3)CC1)n2C 13733216 BCUXNJCXXPZAQT-UHFFFAOYSA-N 420.513 2.261 0 40 HEAB Cc1ccc(-c2noc(CCC(=O)NN3C(=O)N[C@@](C)(c4ccccc4)C3=O)n2)cc1 14248275 PELOCNNQAQPVPS-QFIPXVFZSA-N 419.441 2.476 0 40 HEAB CCOc1ncccc1C(=O)O[C@@H](C)C(=O)NC(=O)Nc1ccc2c(c1)OCCO2 15699849 IRSUZMYNFLWBKI-LBPRGKRZSA-N 415.402 2.145 0 40 HEAB Cc1ccccc1Nc1nnc(S[C@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)s1 15809706 AOHVNMKBIIRKDL-VXGBXAGGSA-N 412.562 2.374 0 40 HEAB COc1cc(/C=c2/sc3nc4cc(Br)cnc4n3c2=O)ccc1O 16134376 UNTXBWZKKSPORH-WLRTZDKTSA-N 404.245 2.329 0 40 HEAB O=C(Cn1nc(O)c2ccccc2c1=O)N1CCN(Cc2ccc(Cl)s2)CC1 18110913 AZVVCIRNJBMRQI-UHFFFAOYSA-N 418.906 2.161 0 40 HEAB COCC(=O)Nc1ccc2cnn(CC3(O)CCN(Cc4cccc(C)n4)CC3)c2c1 19236159 BXNGYFGCUUNXNH-UHFFFAOYSA-N 423.517 2.352 0 40 HEAB O=C(C(=O)N1CCC[C@@H](C2=Nc3ccccc3S(=O)(=O)N2)C1)c1cccs1 19375614 SNPFWNNFNGWLPP-GFCCVEGCSA-N 403.485 2.192 0 40 HEAB COc1ccc(CCn2nnnc2[C@@H](CC(C)C)N2CCN(C)CC2)cc1OC 19446868 ATBBXOSTWCOGLP-GOSISDBHSA-N 402.543 2.268 0 40 HEAB COCCCn1c(=O)[nH]c(=O)c2c3c(cnc21)C(=O)C[C@@H](c1ccc(OC)cc1)C3 19821203 JHKAPBFSVHNXPM-AWEZNQCLSA-N 409.442 2.043 0 40 HEAB COc1cc([C@H](Nc2ccccn2)c2oc(CO)cc(=O)c2O)cc(OC)c1OC 19880810 KQELKUQXLLVFMH-SFHVURJKSA-N 414.414 2.460 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cnc2scc(C)n2c1=O 20767582 BTQHYLXLANDGAS-UHFFFAOYSA-N 403.416 2.121 0 40 HEAB COc1ccc(NC(=O)[C@H](C)NC(C)=O)cc1NS(=O)(=O)c1ccc(F)cc1 22699932 LXUWCVPPYXXGEP-NSHDSACASA-N 409.439 2.098 0 40 HEAB Cc1cccc(NC(=O)[C@H](C)N2CCN(CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)c1 22929922 ICPYVBXSZXYDCE-AQNXPRMDSA-N 400.567 2.444 0 40 HEAB COc1ccc(C)cc1CCNC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 25761806 KPWSOBDCQODAGH-HSZRJFAPSA-N 407.470 2.056 0 40 HEAB C[C@@H](C(=O)Nc1cccc(NC(=O)c2cccc(OCC(N)=O)c2)c1)n1cccn1 27095182 AADPNVUFFLTZMG-AWEZNQCLSA-N 407.430 2.199 0 40 HEAB CNC(=O)CN1c2ccccc2C(=O)N(C)[C@@H]1c1ccc(O)c(Br)c1 28924237 OMKBPJZHMOFECD-KRWDZBQOSA-N 404.264 2.492 0 40 HEAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)c1cccc(F)c1 30753359 GKHMZDLFPSWPSI-UHFFFAOYSA-N 405.451 2.357 0 40 HEAB CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1)C(=O)N(C)C 32931682 SWNFAVKNZLDNOY-CJNGLKHVSA-N 424.339 2.421 0 40 HEAB CN(C)[C@@H](CN1C(O)=c2ccccc2=N[C@]12C(=O)Nc1ccccc12)c1ccccc1 36369834 QHZKNAZWHFFRKC-DHLKQENFSA-N 412.493 2.354 0 40 HEAB CCCc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2=O)cc1 40069437 AMSJNLBKPFDKDQ-HNNXBMFYSA-N 401.488 2.278 0 40 HEAB C[C@H]1CN(S(=O)(=O)CCNC(=O)c2occc2COc2ccccc2)C[C@@H](C)O1 40089316 LHXUFZRGJDQKNY-IYBDPMFKSA-N 422.503 2.027 0 40 HEAB Cc1c(C(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)oc2ccc(Cl)cc12 40145546 WFINNXDNTVJGOU-UHFFFAOYSA-N 403.866 2.301 0 40 HEAB CCOC(=O)c1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(c5cc(C)on5)C(=O)[C@H]24)O3)c1 42711815 BHVPIWQSEUYNDZ-JVGYHMDPSA-N 423.425 2.085 0 40 HEAB CNC(=O)CN1c2ccccc2C(=O)N(C)[C@]12C(=O)Nc1ccc(C(C)(C)C)cc12 48310440 FOQOKWAFHWYOHJ-QHCPKHFHSA-N 406.486 2.427 0 40 HEAB O=C(c1nc2n(n1)-c1ccccc1S(=O)(=O)N2)N(Cc1ccccc1F)C1CC1 69563660 WMHAWNBJDNAXND-UHFFFAOYSA-N 413.434 2.325 0 40 HEAB O=C(NCc1ccc(F)cc1)NCC1CCN(S(=O)(=O)c2cccnc2)CC1 70933730 YLXOFNYPIOSSGF-UHFFFAOYSA-N 406.483 2.121 0 40 HEAB COc1ccc2c(cc(C(=O)N3C[C@H]4CCc5c(nc(C)[nH]c5=O)[C@H]4C3)n2C)c1OC 72336096 AVTNZEDGAWNUQY-CJNGLKHVSA-N 422.485 2.389 0 40 HEAB COc1cc(CN2CCc3c(O)nc(N4C[C@@H](C)O[C@H](C)C4)nc3C2)ccc1O 72347237 GDYQIXZJHTUWHC-ZIAGYGMSSA-N 400.479 2.068 0 40 HEAB C[C@H]1C[C@@H]1C(=O)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)c2ccccc2F)C3)C1 72399120 LGDYXTVNKUNWID-ZQIUZPCESA-N 424.476 2.079 0 40 HEAB Cc1c(CNC(=O)CSc2nnnn2C)sc2nc(-c3ccc(F)cc3)cn12 90642825 PCMJLSBJNTVXGS-UHFFFAOYSA-N 417.495 2.442 0 40 HEAB CCCn1c(CN2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C 96306525 LENCBKQSMWCLSA-UHFFFAOYSA-N 409.534 2.298 0 40 HEAB CCC(=O)N1CCC[C@@H](c2cc3nc4c(c(O)n3n2)CN(C2CCOCC2)CC4)C1 100233626 XTZRTTGOPMMXBY-OAHLLOKOSA-N 413.522 2.088 0 40 HEAB CCOC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2ccc(F)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21 100419957 LCLNPVOICLGHEA-QPXQOZNCSA-N 410.445 2.246 0 40 HEAB COc1ccc(CCNC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)cc1 223319807 KFGUJZYJOSSDTC-UHFFFAOYSA-N 420.531 2.246 0 40 HEAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NC[C@H]2CCCO2)cc1OC 223719321 AMLCDDQXKHOMHS-WISAJEAXSA-N 400.431 2.363 0 40 HEAB COc1ccc(OCCNC(=O)[C@@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)cc1 223889241 ATHAMTBZZKPQIL-MRXNPFEDSA-N 406.504 2.353 0 40 HEAB Cc1cccnc1Nc1ccc([C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCO2)nc1 257210050 BSXQHYMTLHCECG-QGZVFWFLSA-N 414.491 2.024 0 40 HEAB Cc1nonc1NC(=O)CN1CCC[C@@H](c2ccc(-c3cccc(C(N)=O)c3)cn2)C1 257243367 IGPZBGUUJYFWOQ-GOSISDBHSA-N 420.473 2.357 0 40 HEAB Cc1cc2nc(C)n(CC(=O)N3C[C@@H](O)[C@@H](Cc4cn5ccnc5cn4)C3)c2cc1C 257330008 XMJWYLVHQZGYKX-LAUBAEHRSA-N 418.501 2.066 0 40 HEAB CCOC(=O)C1CCN(S(=O)(=O)NCc2ccc(F)cc2C(F)(F)F)CC1 515734516 QNBJQOMEZKHJQI-UHFFFAOYSA-N 412.405 2.454 0 40 HEAB CN(C)S(=O)(=O)N1CCC(CNC(=O)c2csc(-c3ccccc3)n2)CC1 575616711 YFMFBRGMLRUUPF-UHFFFAOYSA-N 408.549 2.058 0 40 HEAB COc1ccc(Br)c(C(=O)NCC2(OCCO)CCSCC2)c1 828765489 WJKRNPSUYAUARR-UHFFFAOYSA-N 404.326 2.462 0 40 HEAB C[C@@H](Oc1ccccc1)c1nn2c(C3CCN(S(C)(=O)=O)CC3)nnc2s1 1505838449 NARUNPAYGJJPJN-GFCCVEGCSA-N 407.521 2.465 0 40 HEAB CC(C)(C)c1ccc(=O)n(C2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)n1 1775972045 UAVPKOQJVZHUEP-UHFFFAOYSA-N 422.485 2.001 0 40 HEAB Brc1cnc(N2CC[C@@H](COc3ccc4nnc(C5CC5)n4n3)C2)nc1 1888890935 HWDIMBUQKIJBMH-LLVKDONJSA-N 416.283 2.460 0 40 HEAB COc1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc(OC)c1OC 2649738 HJUAEQXDIDCXTR-UHFFFAOYSA-N 401.371 2.083 0 40 HEAB O=C(OCn1nnc2ccccc2c1=O)c1ccc(I)cc1 2658138 UFYZXUCWQIFSNJ-UHFFFAOYSA-N 407.167 2.211 0 40 HEAB Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)s1 3459014 BFAFMEUVZQUNLC-UHFFFAOYSA-N 412.370 2.290 0 40 HEAB COc1ccc(CNC(=O)c2nnn(CC(=O)Nc3c(C)cc(C)cc3C)c2N)cc1 4313303 VVRLBTKHFLZSSY-UHFFFAOYSA-N 422.489 2.363 0 40 HEAB O=C(C[S@](=O)CC(=O)Nc1ccc(Cl)cc1)NC[C@@H]1OCCc2ccccc21 4410384 QVTDHYIEVLGFTQ-XDBZFTIUSA-N 420.918 2.457 0 40 HEAB CCOc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1OCC 4846617 CEBQOAZWNZRNCO-UHFFFAOYSA-N 404.444 2.267 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2cccc[n+]2[O-])ccc1C 5446064 IMIRLUWKAIUZNH-UHFFFAOYSA-N 409.533 2.390 0 40 HEAB CCCCNC(=O)c1cc(S(=O)(=O)n2cc[nH]c2=O)c(SC)cc1Cl 5783692 TZZCKXLPTGGTRD-UHFFFAOYSA-N 403.913 2.319 0 40 HEAB COC(=O)Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccccc2c1=O 7753172 ZLJYRFKRBCMYJJ-UHFFFAOYSA-N 401.419 2.439 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C)on2)cc1 8416785 BRNQEKSTMRZBGC-UHFFFAOYSA-N 403.391 2.060 0 40 HEAB Cc1sc2nc([C@@H](C)OC(=O)CCCN3C(=O)NC(C)(C)C3=O)[nH]c(=O)c2c1C 8734799 SUKGSXOMVWZZMB-SNVBAGLBSA-N 420.491 2.316 0 40 HEAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)C1=O 9549208 USQDAVRZIYIFGU-IQMFZBJNSA-N 423.469 2.492 0 40 HEAB COc1ccccc1CNC(=O)c1cn(C)c2c(=O)n(Cc3ccccc3)c(=O)[nH]c12 9821210 HJDWCMAAUXXPOJ-UHFFFAOYSA-N 418.453 2.015 0 40 HEAB C[C@@]1(NC(=O)CSc2nnc(Nc3ccccc3F)s2)CCS(=O)(=O)C1 10077311 IDXFUCRIMRLKME-OAHLLOKOSA-N 416.525 2.206 0 40 HEAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1sccc1S(=O)(=O)NC1CC1 10561798 YRWWZZAALXNTBV-GFCCVEGCSA-N 420.512 2.323 0 40 HEAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)N[C@@H](C)c1ccccc1 11904583 CTUDZQBKIGEBCD-AWEZNQCLSA-N 408.501 2.101 0 40 HEAB Cc1cc(C)n2nc(CC(=O)N3CCC[C@@]4(C)c5nc(C)ncc5CC[C@H]34)nc2n1 12120823 KAKJOLTUQWTRPK-HTAPYJJXSA-N 405.506 2.277 0 40 HEAB COC(=O)C1CCN(S(=O)(=O)CCCOc2cccc3c2OC(C)(C)C3)CC1 12440568 WYHVBVUCLYIMBN-UHFFFAOYSA-N 411.520 2.384 0 40 HEAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1Cl 13012350 VOJLRFFHHAENJL-UHFFFAOYSA-N 407.879 2.021 0 40 HEAB CC(C)C(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)C(C)C)C4)nn3c(O)c2C1 19085969 LRAIFMDRQQQGJP-HNNXBMFYSA-N 413.522 2.338 0 40 HEAB CN(Cc1ccccc1N1CCOCC1)C(=O)CCn1cnc2ccccc2c1=O 19661769 WGYGHWHQHPZHDA-UHFFFAOYSA-N 406.486 2.282 0 40 HEAB Cc1ccc(N(C[C@H](O)CN2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1 19882250 IIESQSBUCBQKSC-HXUWFJFHSA-N 404.532 2.192 0 40 HEAB COc1ccc(OC)c(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1 20036721 GITRMCMYNNPNPU-UHFFFAOYSA-N 420.487 2.118 0 40 HEAB CCc1nnc(NC(=O)[C@@H](NC2=NS(=O)(=O)c3ccccc32)[C@@H](C)CC)s1 21288397 MTLXAZYWVOJMMJ-HZMBPMFUSA-N 407.521 2.192 0 40 HEAB CCOC(=O)N1CCC(NC(=O)Cn2c(S)nnc2-c2cccc(C)c2)CC1 21970609 RUCZREXEZSZMLZ-UHFFFAOYSA-N 403.508 2.279 0 40 HEAB CCOc1ccc(-n2ncc(C(=O)O[C@H](C)C(=O)NCc3ccccc3)c2C)nn1 23571320 WAMHNNTXSXSUIJ-OAHLLOKOSA-N 409.446 2.231 0 40 HEAB CCc1c(C(=O)N2CCN(CCc3ccccc3)CC2)cnn1-c1ccc(OC)nn1 24664658 VZJDPQSSDJVAGM-UHFFFAOYSA-N 420.517 2.234 0 40 HEAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(c2ccccc2F)CC1 25377303 FUIRMAGWCNCGEU-UHFFFAOYSA-N 402.470 2.119 0 40 HEAB O=S(=O)(c1ccc2c(c1)CCC2)N1CCN(C[C@H](O)c2ccccc2F)CC1 26923344 NGOBSCSPAQEEPD-NRFANRHFSA-N 404.507 2.354 0 40 HEAB O=S(=O)(c1ccccc1)N1CCN(Cc2nnc(-c3ccc(F)cc3)o2)CC1 30569605 YEUFXSKMIZVLRW-UHFFFAOYSA-N 402.451 2.382 0 40 HEAB O=C(NC[C@H]1COc2ccccc2O1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 31614293 MXDZDXSCJXXYAL-SJORKVTESA-N 416.499 2.044 0 40 HEAB COC(=O)[C@H](NC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)C(C)C 35686383 AORSPAFIPZUWAV-LJQANCHMSA-N 408.454 2.453 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)Nc2ccc(-c3cn4c(n3)SCC4)cc2)CC1 38735769 UGCGNHLJEQDBRQ-UHFFFAOYSA-N 406.533 2.266 0 40 HEAB COc1ccc(CC(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)c(OC)c1OC 39995434 RXTZXSAJNSGETJ-OAHLLOKOSA-N 423.487 2.064 0 40 HEAB Cc1ccc2nc(COC(=O)C3=NN(Cc4ccccc4)C(=O)CC3)cc(=O)n2c1 40133339 ORYUFYSWNMUAQU-UHFFFAOYSA-N 404.426 2.225 0 40 HEAB Cc1nnnn1-c1cccc(NC(=O)[C@H]2CCCN(C(=O)Cc3ccccc3)C2)c1 41985986 CJEKIMXDZCPJKS-SFHVURJKSA-N 404.474 2.391 0 40 HEAB CS(=O)(=O)N1CC[C@@H](C(=O)NCCCc2ccc(F)cc2)Oc2ccccc21 44906575 YCJMSNBUKFOLIV-IBGZPJMESA-N 406.479 2.492 0 40 HEAB COc1ccc(Cl)cc1N1C[C@H](C(=O)NCC(=O)Nc2ccccc2)CC1=O 47898407 YUKNUTWHVWLXBT-CYBMUJFWSA-N 401.850 2.456 0 40 HEAB Cc1cc(-c2cnn(C)c2)cc([C@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)n1 72353779 ZSHPRXZTPAFURX-HNNXBMFYSA-N 400.508 2.092 0 40 HEAB Cc1oc(CNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1C(=O)O 95425176 FLUYYOZIJFPQBK-UHFFFAOYSA-N 418.427 2.288 0 40 HEAB CCOc1ccc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)Nc2nccs2)cc1 95456298 UYMSNHPTXFTLCD-INIZCTEOSA-N 418.519 2.441 0 40 HEAB Cc1[nH]nc(-c2ccc(F)cc2)c1CC(=O)NCc1ccc(S(N)(=O)=O)cc1 95476131 ITOZPZLMNDHOBD-UHFFFAOYSA-N 402.451 2.031 0 40 HEAB CC(C)(C)OC(=O)NC1CCN(CC(=O)Oc2cccc(C(=O)NC3CC3)c2)CC1 95943871 KKGSDMGRFSYUKQ-UHFFFAOYSA-N 417.506 2.473 0 40 HEAB COc1ccc(CN2C[C@H]3CCN(C(=O)c4ccccn4)CC[C@H]3S2(=O)=O)cc1 96145403 LMWXPATXQGKULT-YLJYHZDGSA-N 415.515 2.157 0 40 HEAB C[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 195530433 SSHTUNBPVFPNPK-KZTGVZKYSA-N 416.927 2.474 0 40 HEAB Cc1cccc(N2CCN(S(=O)(=O)c3nnc(NC(=O)C(C)C)s3)CC2)c1C 224139267 NSHCEJXGWAVHHL-UHFFFAOYSA-N 423.564 2.260 0 40 HEAB CS(=O)(=O)N1C[C@@H](C(=O)NCCc2ccc(F)cc2)Oc2ccc(Cl)cc21 224478276 GLCFMAZTOWLNFQ-KRWDZBQOSA-N 412.870 2.365 0 40 HEAB O=C1c2ccccc2C(=O)N1CCCc1nc(CS(=O)(=O)c2ccccc2)no1 225526767 RYARIERJKWXNFD-UHFFFAOYSA-N 411.439 2.272 0 40 HEAB COC(=O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)C1 226318363 AUPSSGXPJJDOFW-ZDUSSCGKSA-N 404.444 2.022 0 40 HEAB O=C(CN1C[C@H]2CCC[C@H](Cc3cnccn3)[C@H]2C1)Nc1ccc2[nH]c(=O)[nH]c2c1 257302252 SCDJCGYTAPNPLH-IIDMSEBBSA-N 406.490 2.176 0 40 HEAB COc1cccc(C(=O)N2CCC[C@@H](c3nc(C)c(CC(N)=O)c(C)n3)C2)c1OC 257338950 YZOAMOHTPPCBTL-OAHLLOKOSA-N 412.490 2.158 0 40 HEAB COc1ccc(-c2nnc3n(c2=O)CC[C@@]32CCN(C(=O)Cc3ccsc3)C2)cc1 306125687 CYCKZXRFFRRGEA-JOCHJYFZSA-N 422.510 2.492 0 40 HEAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)N1CCc2c(O)ncnc2C1 504148993 LRPCGYLQLVSGJI-INIZCTEOSA-N 416.865 2.034 0 40 HEAB Cc1cc(N2CCC(NC(=O)c3cnc4sc(C)c(C)n4c3=O)CC2)nc(C)n1 540485380 KBYYRRNKJRICAD-UHFFFAOYSA-N 412.519 2.178 0 40 HEAB COc1cc(C)c(C(=O)NC[C@H]2CCn3ncc(C(=O)NC(C)C)c3C2)cc1OC 550387688 MWRCJXYTNAMICB-HNNXBMFYSA-N 414.506 2.339 0 40 HEAB CC(C)N(C)C(=O)[C@H]1CN(Cc2ccnc(N3CCOCC3)c2)CC12CCOCC2 2056225704 ZFIJBNGQDNDKGC-HXUWFJFHSA-N 416.566 2.014 0 40 HEAB COc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCc5ccccc54)cnc32)cc1 1330840 LHMZOTRCUBVPIV-UHFFFAOYSA-N 401.426 2.180 0 40 HEAB NS(=O)(=O)c1cc(C(=O)OCC(=O)NCc2ccccc2)c(Cl)cc1Cl 3262985 CVEQKRMWXBUALB-UHFFFAOYSA-N 417.270 2.114 0 40 HEAB C[C@@]1(C(=O)OCC(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)CC1(Cl)Cl 3438337 MEHGSOGRIOHWAK-BBRMVZONSA-N 418.298 2.457 0 40 HEAB CCN(C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)[C@H]1CCS(=O)(=O)C1 4935672 FMOXPACPYXGGHD-INIZCTEOSA-N 420.560 2.272 0 40 HEAB COC(=O)c1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2cc(C)ccc2OC)cc1 6203950 UOEVIGBIDRVQLD-CYBMUJFWSA-N 406.460 2.096 0 40 HEAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O 8312207 YWZXQQPQFUQZKR-FPTDNZKUSA-N 406.442 2.218 0 40 HEAB CNC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3)C2=O)cc1 8500873 LFZWMMFOYQUTCU-HXUWFJFHSA-N 414.849 2.105 0 40 HEAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O 9501310 ROXNVFSPSIHFNR-QFIPXVFZSA-N 421.409 2.245 0 40 HEAB CCc1nn2c(=O)cc(CSc3nnc(NC[C@@H]4CCCO4)s3)nc2s1 9513898 GYSLJHQIPWDGBO-JTQLQIEISA-N 410.550 2.448 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)(C)C)ccc1OC 10008847 OLWRKZDBWVEDBT-UHFFFAOYSA-N 419.503 2.384 0 40 HEAB CC[C@@H](OC(=O)c1sccc1S(=O)(=O)NC1CC1)C(=O)Nc1cc(C)on1 10568480 BULJSVGFLLLPGS-LLVKDONJSA-N 413.477 2.059 0 40 HEAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)NCc1ccc(OC(F)F)cc1 11514656 STSBCXSUJPYHSD-UHFFFAOYSA-N 417.412 2.461 0 40 HEAB O=C(CCn1cnc2ccccc2c1=O)N[C@@H]1CCC(=O)N[C@@H]1c1ccc(F)cc1 12146304 UJLAHXHJPKKQCK-WIYYLYMNSA-N 408.433 2.062 0 40 HEAB COC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1C(=O)COc1ccccc1 12530255 DRULHSJGKMQNAA-FQEVSTJZSA-N 405.454 2.437 0 40 HEAB biogenic,in-vitro Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)N1CCN(C(=O)N2CCCCC2)CC1 12812267 IJJKRAHUZHOIII-UHFFFAOYSA-N 423.517 2.422 0 40 HEAB CCC[C@@H](C)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 13040056 XRMXXPYRYTUPFF-QGZVFWFLSA-N 407.580 2.177 0 40 HEAB CCCCN(C(=O)COc1ccc(Cl)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O 13986620 CFMFCTBOLHCIMS-UHFFFAOYSA-N 408.886 2.394 0 40 HEAB Cc1ccc(Nc2nc(N)nc(CN(C)Cc3nc4ccccc4c(=O)[nH]3)n2)cc1 15447807 RBCUDUVHNYNNMP-UHFFFAOYSA-N 402.462 2.374 0 40 HEAB Cc1cc(O)n2nc([C@@H]3CCCN3C(=O)[C@H](C)n3ncc4ccccc4c3=O)cc2n1 19116802 WUVIHPIPOFZJDH-KSSFIOAISA-N 418.457 2.378 0 40 HEAB Cc1ccc(-c2noc([C@H]3CCN3C(=O)c3ccc(S(N)(=O)=O)cc3)n2)s1 19217546 FQMATBSRGGQGRM-CYBMUJFWSA-N 404.473 2.341 0 40 HEAB NC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)[C@H]2CCCO2)CCO1 19344598 JJGQGXOWYJGLLK-UTKZUKDTSA-N 400.500 2.220 0 40 HEAB CC[C@@H](C)C(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)c1ccncc1C)CC2 19499862 GFFIEXGKBWJXHP-KUHUBIRLSA-N 423.517 2.381 0 40 HEAB COCCC(=O)N1CCC(c2nc(O)c3c(n2)CN(Cc2ccccc2)CC3)CC1 19593111 FKDUFGGNPMCYFO-UHFFFAOYSA-N 410.518 2.483 0 40 HEAB O=S(=O)(c1cn[nH]c1)N1CCC[C@H]1c1cc(CCOc2ccccc2F)[nH]n1 19703773 IJQFMMIZVWLDSW-KRWDZBQOSA-N 405.455 2.419 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1 20012902 PULSOMUZCKIZIN-AWEZNQCLSA-N 422.503 2.210 0 40 HEAB O=C(c1ccco1)N1CCN(C(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)CC1 20729743 NEWBPTFYUUGLMM-CQSZACIVSA-N 401.850 2.271 0 40 HEAB O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCc2ccccc2C1 20739723 TVQXCUQKVLGXLX-SFHVURJKSA-N 421.453 2.201 0 40 HEAB COC(=O)[C@@H](C)NC(=O)c1ccc2c(c1)C(=O)N(CCc1c[nH]c3ccccc13)C2=O 20744623 UJRRIDHVIGZPAY-CYBMUJFWSA-N 419.437 2.298 0 40 HEAB COc1ccc(CCCNC(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)cc1 22332173 DRGSBERJMKEFHW-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB CC(C)[C@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)NC(N)=O 23653780 LLNGTUSKEPCLGG-AWEZNQCLSA-N 416.400 2.080 0 40 HEAB CN(c1ccc(OCC(=O)Nc2cnn(C)c2)cc1)S(=O)(=O)c1cccs1 25307037 KVVVYSNWHRXBHH-UHFFFAOYSA-N 406.489 2.324 0 40 HEAB Cc1c(C(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)cnn1-c1ccccc1F 27325915 NLDRIEUTADSCCX-GFCCVEGCSA-N 402.451 2.458 0 40 HEAB COc1ccc(S(=O)(=O)NCCNC(=O)NCCc2cccc(Cl)c2)cc1 29338179 VXUVUJZCZJLTGB-UHFFFAOYSA-N 411.911 2.169 0 40 HEAB CC(C)(C)NC(=O)CN1CCN(C(=O)NCc2ccccc2OC(F)(F)F)CC1 40016153 JOEYMHLVZKJHME-UHFFFAOYSA-N 416.444 2.327 0 40 HEAB COc1cccc(COCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)c1 40131013 ODTOSFJBSOGETP-MRXNPFEDSA-N 409.529 2.489 0 40 HEAB C[C@H]1NC(C(=O)NCc2cccnc2OC2CCCC2)=NN(c2ccccc2)C1=O 42074979 GXZOPRNCRUTWHX-OAHLLOKOSA-N 407.474 2.358 0 40 HEAB COc1ccc(OCC(=O)NS(=O)(=O)c2ccc(Br)s2)cc1 42253504 FAFWCJAIJDFBIC-UHFFFAOYSA-N 406.279 2.403 0 40 HEAB Cc1ccc(OC[C@@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 44853001 NHVLVKMQQYGWDC-OXQOHEQNSA-N 418.515 2.414 0 40 HEAB CS(=O)(=O)N(CC(=O)NCc1ccc(-n2ccnc2)cc1)c1ccccc1F 44899990 PZWPVIPFINKJBW-UHFFFAOYSA-N 402.451 2.094 0 40 HEAB COc1ccc(C(=O)N2CCN(C(=O)[C@H](C)Sc3nncs3)CC2)cc1OC 48260824 CPZLWHRFHYYOSZ-LBPRGKRZSA-N 422.532 2.021 0 40 HEAB CCOC(=O)C[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(C)C2=O)c1ccccc1OC 58162204 HVHPQNMTTNGRGQ-QGZVFWFLSA-N 410.426 2.345 0 40 HEAB CCOC(=O)c1cc(NC(=O)CNCC(C)(C)CN(C)C)cc(C(=O)OCC)c1 58449050 GTJHMSZWMKYRJN-UHFFFAOYSA-N 407.511 2.156 0 40 HEAB COc1cc(NC(=O)CN2CCCN(c3nccs3)CC2)cc(OC)c1OC 60099592 AJWGHCHROPVRMB-UHFFFAOYSA-N 406.508 2.320 0 40 HEAB COc1ccc(CCc2nc(NC(=O)C[C@@H]3NC(=O)c4ccccc43)n[nH]2)cc1OC 79478392 NNPOTLTYNHGODU-INIZCTEOSA-N 421.457 2.420 0 40 HEAB CCc1c(C(=O)N2CCN(c3ccc4nnc(C)n4n3)CC2)cnn1-c1ccccc1 89282491 IRMJAIUKJLLEBF-UHFFFAOYSA-N 416.489 2.143 0 40 HEAB Cc1nc(-c2ccncc2)cc(N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)n1 89708994 SDEQPIAEJLQDAA-UHFFFAOYSA-N 413.485 2.406 0 40 HEAB CCCCN(C(=O)CSc1nc2cnccc2n1CC)[C@H]1CCS(=O)(=O)C1 89954693 MJROOZYLKYVCFK-AWEZNQCLSA-N 410.565 2.359 0 40 HEAB COc1cc2c(cc1OC)CN(CC(=O)N[C@H]1C[C@@H](C)N(c3ccccc3)C1=O)CC2 95428361 TVZUPKZOAQMTGP-UZLBHIALSA-N 423.513 2.372 0 40 HEAB COc1ccccc1CC(=O)NCCn1c(C)nc2cc(OC)c(OC)cc2c1=O 95476790 PBBKGQSVMLHQQB-UHFFFAOYSA-N 411.458 2.090 0 40 HEAB O=C(CCc1ccncc1)N1CCN([C@H]2CCCN(Cc3ccccc3)C2=O)CC1 96001419 QQSPMSFESOHJJI-QFIPXVFZSA-N 406.530 2.350 0 40 HEAB CCOc1ccccc1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 101167492 XCDJPWVSBGACQK-MSOLQXFVSA-N 411.393 2.156 0 40 HEAB Cc1ccc(C)c(OCCNC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)c1 224013326 WQHCBQSRFYJMNC-UHFFFAOYSA-N 405.520 2.355 0 40 HEAB O=C(COc1ccc(Cl)cc1/C=c1\sc2ncnn2c1=O)Nc1ccccc1 256055555 LBJGFKLLCZTVOY-SXGWCWSVSA-N 412.858 2.370 0 40 HEAB CN(CC(=O)O)C(=O)[C@H]1OCC(=O)N(Cc2cccc(Cl)c2)[C@@H]1c1ccccc1 257283354 OXXVSWSWTXRKCS-UXHICEINSA-N 416.861 2.352 0 40 HEAB CN1c2ccc(F)cc2N(CCNC(=O)Cc2c[nH]c3ccccc23)S1(=O)=O 575613959 YWXQERANZORUJL-UHFFFAOYSA-N 402.451 2.167 0 40 HEAB CN(C)CCOc1ccc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)cc1 585271392 HQMDPDQQPWPTSF-QHCPKHFHSA-N 418.509 2.408 0 40 HEAB O=C(Cc1ccc(Cl)cc1)N1CC[C@](O)(CNCc2cc(F)cc(F)c2)[C@@H](O)C1 585283002 AMFPUFKPTUNSAC-FPOVZHCZSA-N 424.875 2.275 0 40 HEAB CN(C)CCn1c(=O)oc2ccc(NCc3ccc(S(N)(=O)=O)c(Cl)c3)cc21 630064377 UFNVVMDFNUAQKV-UHFFFAOYSA-N 424.910 2.069 0 40 HEAB C[C@@H]1CC(=O)N(C)c2ccc(NC(=O)c3ccc(CN4C(=O)CNC4=O)cc3)cc21 1642949855 ITDHBCGULDDBCJ-CYBMUJFWSA-N 406.442 2.461 0 40 HEAB Cn1cnc(S(=O)(=O)N2CCC[C@@H](COc3ncccc3C(F)(F)F)C2)c1 1776000934 QLZNNHIFPBCHSK-GFCCVEGCSA-N 404.414 2.314 0 40 HEAB CCc1nc(N2C[C@H]3CN(C(=O)c4cc(C(C)(C)C)n[nH]4)C[C@H]3C2)nc(O)c1F 1888879356 CLMKVAOSLQPJNK-TXEJJXNPSA-N 402.474 2.113 0 40 HEAB Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCCC3)c(=O)[nH]c2c1C 889752 XNYAVFVIOUSCIH-FXAWDEMLSA-N 408.506 2.496 0 40 HEAB COC(=O)c1cc(OC(=O)Cc2cc(OC)c(OC)c(OC)c2)cc(C(=O)OC)c1 3353128 UFRPSOGGVAKXEC-UHFFFAOYSA-N 418.398 2.434 0 40 HEAB Cc1cccc(-n2nnnc2SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c1 3366838 IYECKLCKRBYPKP-UHFFFAOYSA-N 414.516 2.351 0 40 HEAB CCOCCn1c(=O)c2c(nc3n(-c4ccccc4CC)c(C)c(C)n23)n(C)c1=O 4250800 QMSPEZBJDVFIHG-UHFFFAOYSA-N 409.490 2.354 0 40 HEAB CC[C@@H](C)N(C(=O)CSc1nc2ccc(OC)cc2[nH]1)[C@H]1CCS(=O)(=O)C1 4273855 VRMIWIQZSKOJOT-OLZOCXBDSA-N 411.549 2.478 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCC(C)C)c1 4554361 SINFGMLCOBZTMC-SFHVURJKSA-N 423.579 2.125 0 40 HEAB CCOc1ccccc1NC(=O)Cn1c(=O)n(CCCOC)c(=O)c2ccccc21 4999959 VHBSIVBYOUSZOQ-UHFFFAOYSA-N 411.458 2.237 0 40 HEAB COc1cc(Br)c(CC(=O)OCC(=O)Nc2cc(C)on2)cc1OC 5562499 JXUGHLPDLZAENW-UHFFFAOYSA-N 413.224 2.487 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)cc1 5814619 XUEZZJVDHMJRST-LJQANCHMSA-N 418.515 2.494 0 40 HEAB COc1cccc(CN(C)CC(=O)Nc2ccccc2SCC(N)=O)c1OC 7917670 CZZCPLZFNAGIGZ-UHFFFAOYSA-N 403.504 2.352 0 40 HEAB Cc1ccc(NC(=O)c2n[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1 7942820 IIVSMXLZQZDBPL-UHFFFAOYSA-N 400.460 2.145 0 40 HEAB CC(C)N1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@@H]32)C1=O 8974260 ATNAGVJKVSAUAR-HYBUGGRVSA-N 418.497 2.411 0 40 HEAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)CC(=O)Nc1cccc(F)c1 9252740 UNVFNVPPJHHYGW-HXUWFJFHSA-N 410.449 2.451 0 40 HEAB CCOC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 9423764 ICMXUVBGJQXXTL-CHWSQXEVSA-N 422.450 2.343 0 40 HEAB NC(=O)c1c(NC(=O)CSc2nc3c(c(=O)[nH]2)CCC3)sc2c1CCCC2 11905456 ASUXHEDFUHVAKJ-UHFFFAOYSA-N 404.517 2.029 0 40 HEAB Cc1ccc2c(c1)C(=O)NCC1(CCN(S(=O)(=O)c3ccccc3F)CC1)O2 12233644 ZQXPCNAXCQJUCM-UHFFFAOYSA-N 404.463 2.480 0 40 HEAB CCN(C(=O)CSc1n[nH]c(/C=C/c2ccccc2)n1)[C@H]1CCS(=O)(=O)C1 12834900 QHSOMKMKTGNAFQ-HVHJFMEUSA-N 406.533 2.103 0 40 HEAB Cc1nc(C(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)nn1-c1ccc(Cl)cc1 12874956 XZAFADMJQIEOHX-LLVKDONJSA-N 419.894 2.368 0 40 HEAB CCN(C(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccccc1 12936004 RLANIWJBYQZFHU-UHFFFAOYSA-N 401.532 2.187 0 40 HEAB COc1ccccc1N1C(=O)N[C@](NC(=O)Cc2ccccc2)(C(F)(F)F)C1=O 13653708 ANYKILWZGUMDCF-SFHVURJKSA-N 407.348 2.369 0 40 HEAB C[C@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)N[C@H]1CCS(=O)(=O)C1 18587191 STXUXAMAKAUGFJ-UWVGGRQHSA-N 419.450 2.433 0 40 HEAB CCn1cc(S(=O)(=O)N2C[C@@H](c3cccc(F)c3)[C@@]3(CCCC(=O)N3)C2)c(C)n1 19524672 HHVFCVCHOPUJDG-FXAWDEMLSA-N 420.510 2.178 0 40 HEAB Cc1n[nH]c(C)c1[C@H](C)NC(=O)c1ccc(C2CCN(S(C)(=O)=O)CC2)nc1 19708384 ALOXMPDUBNKQDQ-LBPRGKRZSA-N 405.524 2.052 0 40 HEAB O=C(NCCCNC(=O)c1nc2ccccc2c(=O)[nH]1)c1ccc2ccccc2n1 20745510 NUEPNBHGOWDQIO-UHFFFAOYSA-N 401.426 2.021 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCOC(C)C)CC2)cc1 21779616 CLUURBQTFGPYFY-UHFFFAOYSA-N 412.552 2.417 0 40 HEAB CCOc1cccc(CNC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)c1 22525401 HINNHGYGMJOGDJ-UHFFFAOYSA-N 422.503 2.185 0 40 HEAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(Cc2ccc3c(c2)CCO3)CC1 22800267 DFDBFZQMYMLAHV-KRWDZBQOSA-N 423.513 2.173 0 40 HEAB NC(=O)Cc1ccc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)cc1 24487670 QRNQFUNXSSHTRH-UHFFFAOYSA-N 401.413 2.484 0 40 HEAB C[C@H]1CN(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C[C@H](C)O1 32895392 LLNNEDOONQKNFL-KBPBESRZSA-N 407.458 2.181 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)N1CCN(C(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)CC1 38730473 OSNIWRHSHDVXJK-QZTJIDSGSA-N 423.444 2.208 0 40 HEAB Cc1ccc(-c2noc([C@@H](C)N3CCN(C(=O)c4ccn(C)c(=O)c4)CC3)n2)cc1 40087131 JLEQPVCKZIOHIM-MRXNPFEDSA-N 407.474 2.263 0 40 HEAB C[C@H](OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)N(C)C2CCCCC2)CC1 40088950 BJMCANUKICPWHU-SFHVURJKSA-N 423.579 2.245 0 40 HEAB O=C(NCCS(=O)(=O)N1CCc2ccccc21)Nc1cccc(-n2cccn2)c1 48339894 LCKHAWYVEGKPPG-UHFFFAOYSA-N 411.487 2.386 0 40 HEAB CCOC(=O)c1c(CC)n[nH]c1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1 48991669 ATBHGSRGTPXVOK-UHFFFAOYSA-N 420.535 2.277 0 40 HEAB Cc1ccc(N2C(=O)CN(Cc3ccccc3F)[C@H]3CS(=O)(=O)C[C@H]32)cc1C 57747658 IYFWMIRQCSOJSU-VQTJNVASSA-N 402.491 2.457 0 40 HEAB O=C(c1ccsc1)N1CCC2(CC1)CN(Cc1cccnc1)C[C@]21CCNC1=O 97952842 YUNYXTGZOSTXEW-QFIPXVFZSA-N 410.543 2.388 0 40 HEAB CCNC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 113937948 RKYFFDZWYYOLAC-UHFFFAOYSA-N 422.503 2.434 0 40 HEAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(N3CCCC3)cc2)Oc2ccccc21 224923118 OSHPDYBVSKTGQL-IBGZPJMESA-N 401.488 2.453 0 40 HEAB COc1ccc(NC(C)=O)c(NC(=O)CN2CCN(C(C)=O)[C@H](c3ccccc3)C2)c1 257257383 KPJQWXCKVXNUQF-QFIPXVFZSA-N 424.501 2.498 0 40 HEAB O=C(Cn1ccc(O)nc1=O)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 257257400 KPLFGHQXMLHRCH-OAHLLOKOSA-N 412.421 2.073 0 40 HEAB NC(=O)CSc1nc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)cc2s1 408750426 MSZGXBNCBGKNKX-DMAMZFHHSA-N 403.485 2.335 0 40 HEAB COc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)ccc1OCC(N)=O 408812322 LOIJSTZMEOBITK-UHFFFAOYSA-N 402.427 2.461 0 40 HEAB COc1ccc2nc(NC3CCN(S(=O)(=O)C4CCOCC4)CC3)c(C)nc2c1 555162675 BDHPZEZAKAKPMF-UHFFFAOYSA-N 420.535 2.332 0 40 HEAB COc1cccc(-c2ccc(C(=O)N3CCC(N4C(=O)COCC4=O)CC3)cc2)c1 575620133 QXSWKRBJOVPXQL-UHFFFAOYSA-N 408.454 2.352 0 40 HEAB O=C(c1ccc(Cl)cc1)N1CC[C@H](O)[C@@](O)(CNCCc2cccc(F)c2)C1 585285684 SAGMJUYTWODEIN-PZJWPPBQSA-N 406.885 2.249 0 40 HEAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)[C@@H](C)N1CCC2(CC1)OCCO2 2395305 LXLVCOFSXIDKLU-CYBMUJFWSA-N 417.462 2.129 0 40 HEAB COc1ccc(OC)c(NC(=O)COC(=O)c2cccc(N3C(=O)CCC3=O)c2)c1 4352343 JUBAIMMAUMPGTI-UHFFFAOYSA-N 412.398 2.153 0 40 HEAB CCOc1cccc2sc(N(CCCN(C)C)C(=O)CN3C(=O)CCC3=O)nc12 4359746 ONWVJWISHMROPU-UHFFFAOYSA-N 418.519 2.129 0 40 HEAB CCN1CCN(C(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)CC1 6953355 NPIVPYHKVKMDTJ-UHFFFAOYSA-N 419.522 2.494 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-n2nc(C)cc2C)n1N 7530419 PTTUGRPTGVGGTC-UHFFFAOYSA-N 407.887 2.187 0 40 HEAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc([N+](=O)[O-])ccc2O)C1=O 8088147 WLUIXTHNKQUKMC-MHWRWJLKSA-N 410.386 2.394 0 40 HEAB CCOc1ccc2nc(SCC(=O)N3C[C@H](C(N)=O)Oc4ccccc43)[nH]c2c1 9654508 XUULAHSPGDJDHZ-QGZVFWFLSA-N 412.471 2.333 0 40 HEAB Cn1c(=O)c2c(nc(Cl)n2Cc2ccc(C(=O)Nc3ccccc3)cc2)n(C)c1=O 9963553 VVLXPMQVDMCKNC-UHFFFAOYSA-N 423.860 2.388 0 40 HEAB NC(=O)c1oc2ccccc2c1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccs1 10187016 JCBQOEZVXMUCAZ-LBPRGKRZSA-N 419.484 2.385 0 40 HEAB O=C(CSc1nnnn1-c1ccc2c(c1)OCO2)Nc1nc2c(s1)CCCC2 12468560 ZEVDFFLMEYDWCY-UHFFFAOYSA-N 416.488 2.457 0 40 HEAB COC(=O)c1ccccc1NC(=O)N1CCN(S(=O)(=O)c2ccc(C)s2)CC1 12887485 ZXZJGRKTINTGJJ-UHFFFAOYSA-N 423.516 2.382 0 40 HEAB Cc1ccc(S(=O)(=O)N(C[C@@H](O)CN2CCOCC2)c2ccc(F)cc2)cc1 16839636 ZJHINWNWAZUEFH-IBGZPJMESA-N 408.495 2.023 0 40 HEAB Cc1nc2[nH]c(C)c(CCC(=O)N[C@@H](c3ccncc3)c3cccs3)c(=O)n2n1 19577115 YXLRSXHFLJYICR-SFHVURJKSA-N 408.487 2.329 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1 19720306 VOENVVZUKFYGOI-GOSISDBHSA-N 401.532 2.006 0 40 HEAB COCCn1nc(C(=O)Nc2ccc(NC(=O)NCc3ccco3)cc2)ccc1=O 21209660 WZBBMEKYPSLKJB-UHFFFAOYSA-N 411.418 2.057 0 40 HEAB COc1ccc(OC[C@@H](C)NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)cc1 22432220 JXOLOUFUTFMSPQ-MRXNPFEDSA-N 406.504 2.353 0 40 HEAB Cc1cc(N2CCN([C@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)nc(C(C)C)n1 22728877 ZLEBJDAQXARZEC-IBGZPJMESA-N 407.518 2.358 0 40 HEAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(C/C=C/c3ccccc3)CC1)C2=O 23652507 SXQXXGHZMXWGGX-SOBDKCRDSA-N 424.545 2.345 0 40 HEAB C[C@@H](NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)c1ccc(S(C)(=O)=O)cc1 30501816 RWRSTZGZWZWXEV-CQSZACIVSA-N 422.528 2.256 0 40 HEAB Cc1ccc(C(=O)c2ccccc2C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1 32754822 RBXSPBBCBMILER-UHFFFAOYSA-N 400.500 2.334 0 40 HEAB Cn1c(C(=O)O)c([C@@H](C(=O)O)N2CCN(CCc3ccncc3)CC2)c2ccccc21 36364986 GBBLYCZLVRJNRJ-NRFANRHFSA-N 422.485 2.258 0 40 HEAB CC[C@H](C)[C@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc2c(c1)OCO2)C(=O)OC 36596620 OILDWJOAASVCNK-KHDYIWLOSA-N 414.462 2.383 0 40 HEAB biogenic Cc1ccc2c(c1)c(=O)n(C)c1nnc(CSc3nnnn3Cc3ccccc3)n21 40114318 NJSIWKXVAVJVRD-UHFFFAOYSA-N 418.486 2.217 0 40 HEAB COc1ccc2cnn(CC(=O)NCCc3c[nH]c4ccccc34)c(=O)c2c1OC 40309557 PLGMHDZLTSFXQY-UHFFFAOYSA-N 406.442 2.254 0 40 HEAB biogenic O=C1CN(CCc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 55408542 NMAKUAIWKACQOC-RBUKOAKNSA-N 404.919 2.397 0 40 HEAB COC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1 55575241 CTHVJYMSIGIFSZ-UHFFFAOYSA-N 401.343 2.361 0 40 HEAB CN1CCN(C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)[C@H](c2ccccc2)C1 58015434 BTRMLJGTUUJXDF-NRFANRHFSA-N 420.513 2.059 0 40 HEAB COC(=O)C1(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)CCC(C)CC1 58417742 PBJQEXRSKICVFO-GJGORFQUSA-N 402.447 2.006 0 40 HEAB CCN(CCCNc1cnn(-c2ccc(F)cc2F)c(=O)c1Cl)S(C)(=O)=O 59420522 TWEQFXNYQUQNNZ-UHFFFAOYSA-N 420.869 2.248 0 40 HEAB COc1cccc(CCNC(=O)[C@H]2CCCN(c3ccc(-n4cccn4)nn3)C2)c1 62022807 WCOATWCWNGUZRB-SFHVURJKSA-N 406.490 2.246 0 40 HEAB CCOC(=O)C1=C(CN2CCCN(C)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1 67287058 LNMRRGWCXKMBDO-IBGZPJMESA-N 418.563 2.217 0 40 HEAB COc1ccc(NC(=O)Cn2c(-c3ccccc3)nc(C)c(CCO)c2=O)cc1OC 67300271 DGTOCSQWWVUXFB-UHFFFAOYSA-N 423.469 2.409 0 40 HEAB O=C([C@H]1CCCO1)N1CCC[C@@H](c2nc(N3CCOCC3)ncc2-c2ccncc2)C1 72348032 JIFKZZFRVZWIMA-UYAOXDASSA-N 423.517 2.260 0 40 HEAB COCCc1ncc(CN2CCC[C@H](c3ncc(Cl)cc3S(C)(=O)=O)C2)cn1 72394311 WBYNVJLTCBIAIJ-HNNXBMFYSA-N 424.954 2.497 0 40 HEAB CCOC(=O)C1=C(COC(=O)[C@H]2C[C@@H]2c2cccc(Br)c2)NC(=O)NC1 84792402 BCPXBTXNUDNDKQ-OLZOCXBDSA-N 423.263 2.226 0 40 HEAB CN(C)C(=O)[C@]12CCCN(C(=O)C3CCCCC3)C[C@H]1CN(Cc1cnn(C)c1)C2 96251331 ULNDDWSYPXCBDV-OFNKIYASSA-N 415.582 2.129 0 40 HEAB C[C@H]1C(=O)N2CCCc3cc(NC(=O)C(=O)NCc4ccc5c(c4)OCO5)cc1c32 101078848 WWHNLCBHFCZIJK-GFCCVEGCSA-N 407.426 2.067 0 40 HEAB CC1(C)CC(Nc2c(N3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC(C)(C)N1 101700075 SOMVSJKOFXEIOV-UHFFFAOYSA-N 410.562 2.326 0 40 HEAB C[C@H]1C[C@@H](C)CN(c2nnc(S[C@H](C)C(=O)NC(N)=O)n2Cc2ccco2)C1 103967915 LKTVZYBHLYPMII-FRRDWIJNSA-N 406.512 2.077 0 40 HEAB COC(=O)CN1C(=O)N/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C1=O 107728194 PTDMZWYWOKTYSM-QPEQYQDCSA-N 404.762 2.364 0 40 HEAB O=C(COc1ccc([N+](=O)[O-])cc1)OCCOC(=O)COc1ccc([N+](=O)[O-])cc1 114674033 OTOVYEWOAJNAGA-UHFFFAOYSA-N 420.330 2.047 0 40 HEAB O=C(O)c1ccc(NCCc2ccccc2)c(S(=O)(=O)NC[C@H]2CCCO2)c1 217499748 UZNUFMUFMKBZIC-QGZVFWFLSA-N 404.488 2.497 0 40 HEAB Cc1ccc(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1N(C)S(C)(=O)=O 223885923 BZDNEMJHEPYXCR-CQSZACIVSA-N 424.544 2.285 0 40 HEAB COC(=O)c1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c1 224827313 BBVJQOMPKDSQRH-UHFFFAOYSA-N 418.456 2.378 0 40 HEAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CN(C3CCCCC3)S(C)(=O)=O)c2)n1 226056305 HLEYQCJGJCZCMH-UHFFFAOYSA-N 418.519 2.278 0 40 HEAB CC(=O)N[C@@H]1[C@H](Oc2ccc(Cl)cc2Cl)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1O 247921880 HMPPVFBSLHSKFR-YIDVYQOGSA-N 406.262 2.114 0 40 HEAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)c1 408606273 OMBYNJOAYDODTM-SFHVURJKSA-N 420.487 2.170 0 40 HEAB CN(C)N([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C2CCCCC2)cc1 575421980 KDNYHTBMNAGDOG-KRWDZBQOSA-N 400.566 2.389 0 40 HEAB CN1c2ccc(F)cc2N(CCNC(=O)c2cc(-c3cccs3)[nH]n2)S1(=O)=O 575613522 SRWHIGVKTCKWET-UHFFFAOYSA-N 421.479 2.208 0 40 HEAB O=C(Cc1ccc(Cl)cc1)N1CC[C@H](O)[C@@](O)(CNCc2cc(F)cc(F)c2)C1 585283800 HTNKNIXYNVOTHV-PZJWPPBQSA-N 424.875 2.275 0 40 HEAB COC(=O)c1cc(NC(=O)C(=O)N2CCC(c3cnn(C)c3)CC2)ccc1Cl 610029170 TWFZKCVCOCVSHH-UHFFFAOYSA-N 404.854 2.205 0 40 HEAB O=C([C@@H]1CN(c2ncc(Br)cc2F)CCO1)N1CCC(F)(F)CC1 2086934971 OPJPDAFEQBDXRY-LBPRGKRZSA-N 408.218 2.446 0 40 HEAB COc1ccccc1N1CCN([C@H]2CC(=O)N(c3ccc(C(C)=O)cc3)C2=O)CC1 1093925 RXWYMMOHNDHPCH-FQEVSTJZSA-N 407.470 2.352 0 40 HEAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)Nc1ccc(Cl)cn1 2639189 GDOIWXMRSUFGMR-NSHDSACASA-N 411.867 2.169 0 40 HEAB O=C(/C=C/c1cnc2ccccc2n1)N1CCN(S(=O)(=O)c2ccccc2)CC1 2662909 MTWGLHQBEUZLSX-ZHACJKMWSA-N 408.483 2.176 0 40 HEAB CNC(=O)NC(=O)[C@H](Sc1nnnn1-c1cc(C)ccc1OC)c1ccccc1 3557936 CLDYOTALVXLFIW-MRXNPFEDSA-N 412.475 2.268 0 40 HEAB COC(=O)C1=NN(c2ccccc2Cl)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12 4281915 ASMIFBZETFUJDX-WBVHZDCISA-N 413.817 2.256 0 40 HEAB Cc1ccccc1N1C(=O)C[C@@H](N(CCc2ccccc2)C(=O)/C=C/C(=O)O)C1=O 4652517 DZXISOKREVUKBD-TZZQJPOUSA-N 406.438 2.339 0 40 HEAB CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc([C@@H]3CNC(=O)C3)cc1)OCO2 4727366 IVCVYOUFDSPGHI-ZDUSSCGKSA-N 402.428 2.022 0 40 HEAB CC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(C)cc3)c2=O)cc1 5031732 NIWXYMCQLKCIPR-UHFFFAOYSA-N 416.441 2.186 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1 5652556 YOJJGKRWYOVFII-UHFFFAOYSA-N 410.517 2.125 0 40 HEAB COc1cccc(NC(=O)CN(C)CC(=O)N2CCN(c3ccccc3F)CC2)c1 7217020 GGEIPDIXFOELPA-UHFFFAOYSA-N 414.481 2.053 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1cccs1 7640485 SHYGBJBZWWVGEC-QPJJXVBHSA-N 408.501 2.430 0 40 HEAB C[C@@H](OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)N1CC(=O)Nc2ccccc21 7930794 LRXYCIWDTYCQCR-CQSZACIVSA-N 415.490 2.188 0 40 HEAB O=C(CNc1ccccc1N1CCCC1=O)N1CCN(C(=O)c2cccs2)CC1 8163177 ZPFJMWJDRBGBFV-UHFFFAOYSA-N 412.515 2.271 0 40 HEAB COc1cccc(-c2noc(COC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)n2)c1 8770348 KGPUXKPYWPVVLL-UHFFFAOYSA-N 423.834 2.403 0 40 HEAB Cc1cc(NC(=O)C(=O)NCCc2ccccc2)n(-c2nc(O)cc(C(C)C)n2)n1 9038519 BASACTIXDBWGEW-UHFFFAOYSA-N 408.462 2.097 0 40 HEAB COCCN1C(=O)[C@@H]2[C@@H]3C=Cc4ccccc4N3[C@H](C(=O)c3cccs3)[C@@H]2C1=O 9422311 CSEZIKXGSARMAM-AITUJVMLSA-N 408.479 2.463 0 40 HEAB COc1ccc(Cn2nnnc2S[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)cc1 9534717 BYKYFDDDOGEKQH-CYBMUJFWSA-N 424.486 2.196 0 40 HEAB COc1cccc(OCC(=O)Nn2cnc3c(cnn3-c3ccc(C)cc3)c2=O)c1 10251578 WTICJGPEAZSRBT-UHFFFAOYSA-N 405.414 2.048 0 40 HEAB O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1cccc(C(=O)NC2CC2)c1 10553109 MDBHNZNHILQPBQ-UHFFFAOYSA-N 405.410 2.216 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)N(C)C)c(OC)c1 12196609 WARWGQWXZKSHDD-HNNXBMFYSA-N 408.476 2.014 0 40 HEAB Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc23)n1 12231327 SNSYHWVMDIKRNR-UHFFFAOYSA-N 400.442 2.427 0 40 HEAB CN(C)CCN1C(=O)[C@@H]2CN(Cc3ccccc3)C[C@]2(C)NC(=O)c2ccccc21 12231865 LMUGFCMEFJWEFP-RDPSFJRHSA-N 406.530 2.215 0 40 HEAB CN(Cc1ccccc1N1CCOCC1)C(=O)CCc1nc2ccccc2c(=O)[nH]1 12515625 YJXZVCCMJLDQKX-UHFFFAOYSA-N 406.486 2.351 0 40 HEAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(Cc2ccccc2F)CC1 12792154 NYSUEDDGUAVYGY-UHFFFAOYSA-N 416.497 2.115 0 40 HEAB COc1ccc(C(=O)N[C@H](C(=O)OCc2nc3ccsc3c(=O)[nH]2)C(C)C)cc1 13011577 LGSNLDGFYFYPGR-INIZCTEOSA-N 415.471 2.491 0 40 HEAB Cc1ccc([C@@H](CN2CCOCC2)NS(=O)(=O)c2ccc(C(=O)O)cc2)cc1 13032939 QDWZYSNJRAADEQ-LJQANCHMSA-N 404.488 2.045 0 40 HEAB COc1ccccc1CCN1C(=O)N[C@](NC(=O)c2ccccc2)(C(F)(F)F)C1=O 13555810 ZTKSNTVEFRUTSN-IBGZPJMESA-N 421.375 2.478 0 40 HEAB CC(=O)Nc1cccc(NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)c1 13725650 ZELKQPGHWKMZPY-INIZCTEOSA-N 416.503 2.332 0 40 HEAB COc1ccc(NC(=O)[C@@H]2C[C@H]([C@@H](C)O)N[C@@]23C(=O)Nc2c(Cl)cccc23)cc1 16033260 CPLYWWPWWQYOHJ-TUULYGBASA-N 415.877 2.494 0 40 HEAB Cn1cc(-c2ccnc(N3CCCC3)n2)c([C@H]2CCCN(C(=O)[C@@H]3CCCO3)C2)n1 19290113 MDXMDRMERKWPLM-LPHOPBHVSA-N 410.522 2.362 0 40 HEAB O=C1CC[C@@H](NCc2ccc(CN3CCOCC3)o2)[C@H](c2cc(F)cc(F)c2)N1 19342574 WCKVGAVSBDUEGB-CTNGQTDRSA-N 405.445 2.500 0 40 HEAB CCOc1ncc(C2(O)[C@H]3CCC[C@@H]2CN(Cc2cnc(C)nc2)C3)c(OCC)n1 19531665 LQKQYZVVEYUZOT-VSOVRNOCSA-N 413.522 2.492 0 40 HEAB COc1ccc2c(c1)OC1(CCN(C(=O)CCCN3CCCC3=O)CC1)CC2=O 19562933 LRDNNHLUZXNCJF-UHFFFAOYSA-N 400.475 2.424 0 40 HEAB COc1ccccc1N1CCN(C(=O)CN2CCC[C@@H](Cn3ccnc3C)C2)CC1 19658087 UBSBFCJJXQFEBN-HXUWFJFHSA-N 411.550 2.261 0 40 HEAB COc1ccccc1CNC(=O)c1cc([C@H]2CCN(Cc3cn(C)nc3C)C2)n[nH]1 19707684 AUIGPGQQVACMCF-KRWDZBQOSA-N 408.506 2.380 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(C)c2)C(=O)N3)cc1 35432551 YZLFSUINZUPTKF-UHFFFAOYSA-N 413.499 2.104 0 40 HEAB CN1CCN([C@H](CNS(=O)(=O)N(C)C2CCCCC2)c2cccs2)CC1 40105076 FFLAHGXZDWOZTD-QGZVFWFLSA-N 400.614 2.136 0 40 HEAB C[C@H]1CN(c2ccc(CNC(=O)CCS(=O)(=O)C3CCCC3)cn2)C[C@H](C)O1 40142190 FEDUXWYVPYBJTD-HOTGVXAUSA-N 409.552 2.059 0 40 HEAB Cc1cccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(F)c3)c2=O)c1C 40478223 HSOWYIBNWWLKHI-UHFFFAOYSA-N 406.421 2.431 0 40 HEAB CN(Cc1ccccc1N1CCOCC1)C(=O)[C@@H]1CCCN(C(=O)N2CCCC2)C1 42721024 SMQXKUHLCVYLTG-HXUWFJFHSA-N 414.550 2.409 0 40 HEAB COc1ccccc1CN1CC(=O)N(c2cccc(Cl)c2)[C@@H]2CS(=O)(=O)C[C@@H]21 55408485 LNHSHTSIYFNRGK-ZWKOTPCHSA-N 420.918 2.363 0 40 HEAB COc1ccc(NC(=O)[C@H]2C[C@@H]([C@H](C)O)N[C@]23C(=O)Nc2c(Cl)cccc23)cc1 64164819 CPLYWWPWWQYOHJ-VFPSJCHESA-N 415.877 2.494 0 40 HEAB CCS[C@@H]1CC[C@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)C1 72303487 MTALCMYHRWQTNR-UONOGXRCSA-N 416.540 2.251 0 40 HEAB Cc1cc(C)n(CCN2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)n1 77190878 LGDTWPVOGAGILD-UHFFFAOYSA-N 400.907 2.299 0 40 HEAB COCc1cc(C[C@@H]2CC[C@H](O)[C@@H](CNC(=O)Nc3cccc(OC)c3)O2)no1 77262682 HYDUAUYJOAGKBL-YTQUADARSA-N 405.451 2.102 0 40 HEAB biogenic,in-vitro O=C1N[C@H](C(=O)NCc2cccc3c2OCO3)CS[C@H]1Cc1ccccc1F 84502427 BCQPATILAPZAAX-RDJZCZTQSA-N 402.447 2.014 0 40 HEAB O=C(CN1CCS(=O)(=O)[C@H]2CCCC[C@@H]21)NCc1ccccc1OC(F)(F)F 84504816 NDBHHJBXZWLZJD-HOCLYGCPSA-N 420.453 2.243 0 40 HEAB CC(=O)N1CCC(N2C[C@@H]3C[C@H]2C(=O)N(Cc2cccnc2)c2ccccc2O3)CC1 96111837 RMYXGNJOIVUDKL-UNMCSNQZSA-N 420.513 2.461 0 40 HEAB biogenic,in-vitro CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=CC=NN4[C@H](C(=O)c4ccccc4)[C@@H]3C2=O)cc1 103512893 HQFCQSBECMNRGL-BURNTYAHSA-N 413.433 2.486 0 40 HEAB O=S(=O)(NC[C@]1(COc2ccccc2)C[C@H](O)[C@H](O)C1)c1ccc(Cl)cc1 107430669 VFNXKMTVOVKRBG-REPLKXPHSA-N 411.907 2.199 0 40 HEAB biogenic,in-vitro CCOc1ccc2[nH]c(C(=O)N(C)[C@@H]3CC[C@@H](N4CCOCC4)[C@@H]3O)c(C)c2c1 257298071 RJZPIKOALWFDJU-SFHLNBCPSA-N 401.507 2.171 0 40 HEAB C[C@H](C(=O)NCc1cccc(-c2nn(C)cc2-c2ccncc2)c1)N1CCOCC1 257342961 ZQTMRMILXHGQOD-QGZVFWFLSA-N 405.502 2.486 0 40 HEAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccccc2C(N)=O)c(F)c1F 408627630 MTKWXFOWNGLZMO-UHFFFAOYSA-N 401.341 2.477 0 40 HEAB C[C@H](C(=O)OCC(=O)Nc1ccccc1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408669471 WEELIJINQNDEBW-BTDZUBADSA-N 402.834 2.017 0 40 HEAB CCOc1cc(Br)c(Br)c(/C=C2\NC(=O)NC2=O)c1O 408718566 ZJSTZXMOOLPHOX-CLTKARDFSA-N 406.030 2.496 0 40 HEAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)c1 409377383 HCCMRABEFGFPTJ-SFHVURJKSA-N 404.488 2.470 0 40 HEAB O=C(Cn1cc(C(=O)N2CCO[C@@]3(CCc4ccccc43)C2)cn1)NC1CCCC1 511009012 BKSQTFFYONQZSH-QHCPKHFHSA-N 408.502 2.256 0 40 HEAB CN(c1ncc(Cl)cn1)C1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1 1849784240 DHBOLLOOUFMKNC-UHFFFAOYSA-N 417.897 2.441 0 40 HEAB CCc1nnc2ccc(N3C[C@@H]4CN(c5ccc(C(F)(F)F)nn5)C[C@H]4C3)nn12 1888901242 GVHAENODQKDXTD-RYUDHWBXSA-N 404.400 2.068 0 40 HEAB FC(F)(F)c1nnc2ccc(OC[C@@H]3CCN(c4ncnc5cnccc45)C3)nn12 1888914005 XWTKHSIXAFWEBQ-LLVKDONJSA-N 416.367 2.387 0 40 HEAB CSc1nc2ccsc2c(=O)n1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 1889045505 WYPFIBDBDLNRFQ-CYBMUJFWSA-N 414.512 2.299 0 40 HEAB CCn1c(C)nc2cc(C(=O)NC[C@@]3(O)CCCN(c4cc(C)ncn4)C3)ccc21 2037880064 UCUOIZMURSNEIR-QFIPXVFZSA-N 408.506 2.224 0 40 HEAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCN(c2ccccc2)CC1 3476560 DINGZOCTDCEDPI-NRFANRHFSA-N 413.543 2.112 0 40 HEAB CC(C)(CNC[C@@H](O)COc1ccccc1)CNC[C@@H](O)COc1ccccc1 6052998 ZZOWGFFBXUUUNE-WOJBJXKFSA-N 402.535 2.072 0 40 HEAB COc1cc(CN/C(C)=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cc(OC)c1 6561951 HBSGQLQSPOWYCV-AQTBWJFISA-N 401.463 2.479 0 40 HEAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 6880306 LLGHEQUVCMWNFW-PSLXWICFSA-N 418.453 2.144 0 40 HEAB C[C@H](OC(=O)Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(NS(C)(=O)=O)cc1 7026501 IIVPYYYNJRSLIZ-ZDUSSCGKSA-N 419.455 2.186 0 40 HEAB Cc1ccccc1C(=O)NCc1nn(CC(=O)Nc2nccs2)c(=S)n1C 8570986 QSXNCJQFSJDGNF-UHFFFAOYSA-N 402.505 2.285 0 40 HEAB CCOc1ccccc1N(CC(=O)NCCN(C)C)S(=O)(=O)c1ccc(C)cc1 10111543 WRPYCTFOCGHCQO-UHFFFAOYSA-N 419.547 2.267 0 40 HEAB O=C(CSc1nnc(N2CCOCC2)n1C[C@H]1CCCO1)Nc1ccccc1 11337626 WVBQKEBXEWZTPZ-MRXNPFEDSA-N 403.508 2.025 0 40 HEAB Cn1c(=O)[nH]c(=O)c2c1nc(Nc1ccc(Oc3ccccc3)cc1)n2CC(=O)O 12443246 GJAPQHISWQLTLA-UHFFFAOYSA-N 407.386 2.044 0 40 HEAB CC(=O)Nc1ccc(NC(=O)Cn2nc(C(=O)Nc3ccccc3)ccc2=O)cc1 15884272 DCJUGNSWTYGAMS-UHFFFAOYSA-N 405.414 2.093 0 40 HEAB CN(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccccc1 16187600 PXZXZTAZKSOIQO-DHZHZOJOSA-N 413.543 2.165 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)NCc1ccc(Cl)cc1 16187903 RQZFJIVMYHESDD-UHFFFAOYSA-N 400.859 2.425 0 40 HEAB O=C(COc1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1)N1CCCC1 17167107 IKKOWYJORBQBEF-CPNJWEJPSA-N 405.479 2.458 0 40 HEAB COc1ccc(CC(=O)N2CCCC[C@H]2c2nc(O)c3c(n2)CN(C(C)=O)CC3)cc1 19018951 VKWLBZVFTRBWLI-FQEVSTJZSA-N 424.501 2.392 0 40 HEAB CC(C)NC(=O)[C@H]1C[C@@H](C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(C)C1 19449768 RBTNXVRBVQECEK-LPHOPBHVSA-N 411.543 2.071 0 40 HEAB CCn1cc(S(=O)(=O)N2CCC[C@@]3(C2)OCCc2cnc(C(C)C)nc23)cn1 19525057 ICXUHMAGDPLPQA-IBGZPJMESA-N 405.524 2.069 0 40 HEAB Cc1nc([C@@H]2CCCCN2C(=O)c2scnc2C)ncc1C(=O)N1CCOCC1 19751911 PLTZZGXPLCCXMX-INIZCTEOSA-N 415.519 2.390 0 40 HEAB CS(=O)(=O)N1C[C@@H](C(=O)NCCSCc2ccccc2)Oc2ccccc21 20046973 MZWCETBHKKBEKG-SFHVURJKSA-N 406.529 2.263 0 40 HEAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)Cc1ccc(OC)cc1OC 22955821 PUYJSHBTUSDVCL-UHFFFAOYSA-N 413.474 2.223 0 40 HEAB COC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613275 HZBWIGBHSHQUCM-GFCCVEGCSA-N 406.907 2.172 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@H](CCSC)NC(=O)COc2ccccc2)CC1 31548873 WRNZCDDLMHSGTR-SFHVURJKSA-N 422.547 2.105 0 40 HEAB CN(C)C(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1 32639837 GFMLPFWBXPOEFH-OLZOCXBDSA-N 422.359 2.156 0 40 HEAB NC(=O)c1cc(-c2csc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)n2)c[nH]1 32901919 BXIFJFJAEQCSOD-UHFFFAOYSA-N 408.443 2.045 0 40 HEAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C1=O 34807462 WJMXVNFDLLVLFR-LICLKQGHSA-N 411.370 2.240 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)CC[C@H]2NC(=O)c3ccccc3N=C2O)n1 36589863 LTSCUEPOWQSRRK-CQSZACIVSA-N 416.459 2.368 0 40 HEAB COC(=O)CCNC(=O)C1CCN(c2ncnc3sc4c(c23)CCCC4)CC1 40266704 KOELGYOJGWVUSR-UHFFFAOYSA-N 402.520 2.466 0 40 HEAB CCc1n[nH]c(-n2ccc3nc4nc(C)nn4c(-c4ccccc4OC)c3c2=O)n1 40398465 WWJZNYSISOCDPZ-UHFFFAOYSA-N 402.418 2.093 0 40 HEAB CN(C)CCCNC(=O)NCc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1 42920516 OZYBMRZTWFLCME-UHFFFAOYSA-N 414.529 2.298 0 40 HEAB CCOc1cccc(CNC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c1 44919900 CABDNMPEFZYIEZ-LJQANCHMSA-N 404.488 2.319 0 40 HEAB Cc1ccc(N2C(=O)CN(CCc3cccs3)[C@H]3CS(=O)(=O)C[C@H]32)cc1C 55387401 VKBYRASFSCZNIE-RBUKOAKNSA-N 404.557 2.422 0 40 HEAB COC(=O)C1=C(CN2C[C@@H](C)C[C@H](C)C2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 57731140 HPQPUHWWPCAXES-YRVVQQKDSA-N 417.506 2.463 0 40 HEAB CCCCc1nnc(NC(=O)[C@H](C)NC(=O)N2CCN(c3ccccn3)CC2)s1 61719978 IBURXWXNKLNPEJ-AWEZNQCLSA-N 417.539 2.135 0 40 HEAB COc1ccc(CNC(=O)Cn2cnc3nc(N4CCCCC4)sc3c2=O)cc1 67317034 GMLYJILUOSPKRY-UHFFFAOYSA-N 413.503 2.168 0 40 HEAB Cc1oc(CN2CCOCC2)cc1C(=O)N1CCC[C@@]2(C1)NC(=O)c1ccccc1N2 72347519 OEAATOKYOOBRIG-QHCPKHFHSA-N 424.501 2.208 0 40 HEAB C[C@@H](NC(=O)CN1CCN(CC(=O)N2CCCC2)CC1)c1cccc2ccccc12 95347399 PHESKJDMSYOBST-LJQANCHMSA-N 408.546 2.257 0 40 HEAB CCN1C[C@H]2C3(CCN(C(=O)c4ccnnc4)CC3)CC[C@@]2(C(=O)N2CCCC2)C1 96036327 PSKCGZUMEHHHJN-WMZHIEFXSA-N 411.550 2.053 0 40 HEAB CCN1C(=O)[C@H]2CN(C(C)=O)C[C@H]2C12CCN(C(=O)c1cccc(Cl)c1)CC2 96143640 JHXMHLBIMBBTJS-ZWKOTPCHSA-N 403.910 2.271 0 40 HEAB C[C@@H]1CCCN1C(=O)c1ncn2c1CN(CC1CC1)S(=O)(=O)c1ccccc1-2 96147425 JNSPSNKGQUYRQX-CQSZACIVSA-N 400.504 2.411 0 40 HEAB COc1cccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 102081058 FHKZGJRODFJZBQ-TYIJSKFUSA-N 413.470 2.477 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 102489355 HTDUDCVLPKWJFQ-HRCADAONSA-N 408.520 2.481 0 40 HEAB O=C1C[C@H](NCCCN2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccc(F)cc1 102541438 WBVZISLTLRUMSO-QFIPXVFZSA-N 424.520 2.255 0 40 HEAB O=C(c1c(F)cccc1Cl)N1CCN(c2cc(N3CCOCC3)cnn2)CC1 224318481 KLLBSLOPNDCWOW-UHFFFAOYSA-N 405.861 2.068 0 40 HEAB CN(C)c1ncc(CN2CCO[C@@H](c3cc(CCOc4ccccc4)[nH]n3)C2)cn1 257227892 FRKGWGQPGUFWNF-OAQYLSRUSA-N 408.506 2.461 0 40 HEAB CCOC(=O)CC[C@@]12CN(C(=O)OC(C)(C)C)CC[C@@H]1c1c(O)nc(O)nc1O2 257240161 HSHVSWNOGWAVSD-NSPYISDASA-N 409.439 2.087 0 40 HEAB COc1ccccc1OC[C@H](C)NC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O 260767932 QXEIHYHFKYROJZ-KXBFYZLASA-N 406.504 2.211 0 40 HEAB CN(c1ccc(C(=O)NC[C@H]2COc3ccccc3O2)c(Cl)c1)S(C)(=O)=O 260907941 UPEDRZXZMQAMFH-ZDUSSCGKSA-N 410.879 2.306 0 40 HEAB Cn1cc(CN2Cc3c(nn(C)c3O)C3(CCN(Cc4ccccc4)CC3)C2)cn1 306129092 HUDGUZFVJCELHP-UHFFFAOYSA-N 406.534 2.409 0 40 HEAB COc1c(F)c(F)cc(C(=O)Nc2ccc3c(c2)N(C)S(=O)(=O)N3C)c1F 390826916 RGYIOTKJUJHRIR-UHFFFAOYSA-N 401.366 2.496 0 40 HEAB Cc1cc(C)cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3cccc(C)c3)C2)c1 408650871 CFNPREXYUPCHGT-SFHVURJKSA-N 423.469 2.287 0 40 HEAB Cc1cc(NC(=O)CN(C)c2ccc(F)c(Cl)c2)n([C@H]2CCS(=O)(=O)C2)n1 537412529 VCWVBDARHDHFKI-ZDUSSCGKSA-N 414.890 2.419 0 40 HEAB Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3ccc4nsnc4c3)CC2)c1=O 575614822 JLOXBOLWRBYBRF-UHFFFAOYSA-N 412.397 2.083 0 40 HEAB COc1ccccc1Nc1nc(O)c2c(n1)N[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]21 618256273 HATKPKANAKVSJG-HOCLYGCPSA-N 403.398 2.386 0 40 HEAB COc1ccc(-n2nncc2CN2CCN(C(=O)c3ccsc3)CC2)cc1F 1775967630 YQNLFBXAZCBTJV-UHFFFAOYSA-N 401.467 2.435 0 40 HEAB CCn1cc(S(=O)(=O)N2CCC(COc3ccc4nc(C)cn4n3)CC2)nc1C 1888904397 PECDVDMXXXGNRV-UHFFFAOYSA-N 418.523 2.042 0 40 HEAB Cc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1 2138724 LNUBQOFWFSORMC-LPHOPBHVSA-N 402.539 2.050 0 40 HEAB biogenic NS(=O)(=O)c1ccc(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)cc1 3302568 NTUAGCMZWBXPNS-UHFFFAOYSA-N 420.462 2.467 0 40 HEAB CCCN(CC(=O)NC(=O)NC(C)(C)C)CC(=O)Nc1ccc(F)c(F)c1F 3451256 KONFXHWWKGYTSC-UHFFFAOYSA-N 402.417 2.379 0 40 HEAB C[C@H](CCc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 3561296 VQHYANKAMDYOHL-QGZVFWFLSA-N 402.516 2.459 0 40 HEAB O=C(CN1C(=O)N/C(=C/c2c[nH]c3ccccc23)C1=O)Nc1ccc2c(c1)OCO2 4761474 NISKGVQTBGNMGI-FRKPEAEDSA-N 404.382 2.428 0 40 HEAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)C1CCCCC1)NC[C@H]1CCCO1 4848410 SZMLSFSENUYSOZ-MRXNPFEDSA-N 422.551 2.318 0 40 HEAB COCCCN1C(=O)[C@@H]2[C@H](CC(C)C)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 5345748 RGQPXDXCEJXXTL-DLRJPAPCSA-N 419.909 2.143 0 40 HEAB COC(=O)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2cc(C)ccc2OC)cc1 6203942 UOEVIGBIDRVQLD-ZDUSSCGKSA-N 406.460 2.096 0 40 HEAB CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1F 6211263 PQBTUWGXALHNNH-UHFFFAOYSA-N 421.476 2.253 0 40 HEAB CC(C)Cc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1 6839332 IMYNQLSPPTXGDJ-GFCCVEGCSA-N 402.476 2.499 0 40 HEAB Cc1ccc(N2C(=O)N(CC(=O)NC[C@H]3COc4ccccc4O3)C(=O)[C@H]2C)cc1 7018935 LXHSEURTOIDPMR-WBVHZDCISA-N 409.442 2.108 0 40 HEAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1ccc(N2CCCC2=O)cc1 7081318 DPVQTNYCJXLXBX-HSZRJFAPSA-N 418.453 2.145 0 40 HEAB O=C(CSc1nnc(-c2ccco2)o1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 7112499 YBODGQGOEMCIID-ZDUSSCGKSA-N 411.505 2.380 0 40 HEAB Cc1ccc(NC(=O)[C@H](C)Nc2ccccc2)cc1S(=O)(=O)N1CCOCC1 7222431 QRZCOFQFAJOUSE-INIZCTEOSA-N 403.504 2.455 0 40 HEAB CCCNC(=O)CNC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OCC 8032435 UHEXHAZEDDOWPG-UHFFFAOYSA-N 423.469 2.138 0 40 HEAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1cccc2ccccc12 8132896 MVZWVLDEJQAOSG-UHFFFAOYSA-N 411.483 2.425 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(CO)c3)cc2)C[C@@H](C)O1 8166039 AFTDOUNXCFUCNN-GASCZTMLSA-N 404.488 2.229 0 40 HEAB CNC(=O)c1cccc(NC(=O)[C@H](CCSC)N2C(=O)c3ccccc3C2=O)c1 8327108 GKOPWQDZFOXDEY-KRWDZBQOSA-N 411.483 2.403 0 40 HEAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(Cc1cccnc1)c1ccc(C)cc12 8990531 KBBQXIXGPNYRBE-FQEVSTJZSA-N 409.471 2.092 0 40 HEAB CC1(C)Cc2nc(-c3ccncc3)ncc2[C@H](NC(=O)[C@H]2CCS(=O)(=O)C2)C1 12221151 QSOCQHZRKXRGDF-WMLDXEAASA-N 400.504 2.103 0 40 HEAB O=C(c1cc(C2CC2)n([C@@H]2CCS(=O)(=O)C2)n1)N1CCN(c2ccccc2)CC1 12229807 CBWXYLGDEKQZML-GOSISDBHSA-N 414.531 2.083 0 40 HEAB O=C(c1cncn1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 12628025 LDGRGPACJIRPLN-UHFFFAOYSA-N 414.462 2.158 0 40 HEAB CCOC(=O)c1sc2nnn(C[C@H](O)COc3cc(C)ccc3C)c(=O)c2c1C 12854472 JLAWEQRVYPMBHD-AWEZNQCLSA-N 417.487 2.395 0 40 HEAB CCn1c(SCC(=O)NCCCN2CCCC2=O)nnc1-c1ccc(OC)cc1 12863893 GDTJKERQPGRWKV-UHFFFAOYSA-N 417.535 2.194 0 40 HEAB COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N(C)c3ccccc3)=C2)cc1OC 15673486 XCCANZBJUQUVPX-UHFFFAOYSA-N 415.471 2.230 0 40 HEAB Cc1cccc(CN2C(=O)CCCC[C@@H]3[C@@H]2CCN3S(=O)(=O)c2cn(C)cn2)c1 19713519 ZRGIMCLBWUBQPO-RBUKOAKNSA-N 416.547 2.463 0 40 HEAB Cc1nc([C@@H]2CCN(S(=O)(=O)N(C)C)C2)ncc1C(=O)Nc1ccc(Cl)cc1 19753184 WVMXHIHICDNCGG-CYBMUJFWSA-N 423.926 2.286 0 40 HEAB COc1ccccc1NC(=O)c1cnc([C@H]2CCN(C(=O)c3nccn3C)C2)nc1C 19766093 BUBHXNSOCPTRRF-HNNXBMFYSA-N 420.473 2.409 0 40 HEAB CN1CCN(c2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCC4)CC1 20051681 RTZYCYUVWIFQEB-UHFFFAOYSA-N 410.547 2.317 0 40 HEAB CC(=O)c1cccc(OS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1 21325429 RLMKGZZGQGJFKW-UHFFFAOYSA-N 409.485 2.441 0 40 HEAB COc1ccc(CC(=O)Oc2ccccc2C)cc1S(=O)(=O)N1CCOCC1 23077940 SLKHGIVCRCVTRF-UHFFFAOYSA-N 405.472 2.173 0 40 HEAB Cc1ccc(C(=O)N2CCC[C@H](C(F)(F)F)C2)cc1S(=O)(=O)N1CCOCC1 24183733 ITWCCKAICVTXEE-HNNXBMFYSA-N 420.453 2.430 0 40 HEAB CC(C)(C(=O)N1CCN(C(=O)[C@@H]2CCCN(c3cnccn3)C2)CC1)c1ccccc1 29902987 ZEMFJVZQYHZEFM-LJQANCHMSA-N 421.545 2.342 0 40 HEAB COc1ccc(-n2cnnc2SCC(=O)N2CCN(c3nccs3)CC2)cc1 31942915 DLYWXJZIDWGDIO-UHFFFAOYSA-N 416.532 2.173 0 40 HEAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)NCc3ccco3)CC2)cc1 34857757 XJMPIHWJKFFLFZ-KRWDZBQOSA-N 419.547 2.416 0 40 HEAB COc1cc2ncn(CCC(=O)N3CCO[C@H](c4ccccc4)C3)c(=O)c2cc1OC 36360622 DPVYWFAFXIJDNM-NRFANRHFSA-N 423.469 2.404 0 40 HEAB CCOC(=O)Cn1nc(C)cc1NC(=O)c1cc(-c2cnn(C)c2)nc2onc(C)c12 36619324 GKOABSJLURNQDK-UHFFFAOYSA-N 423.433 2.252 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)NCCc2csc(-c3ccc(F)cc3)n2)CC1 38667233 BRZDXIJVJPTTJR-UHFFFAOYSA-N 411.524 2.280 0 40 HEAB CN(CC(=O)Nc1cc2c(cc1Cl)OCCO2)S(=O)(=O)c1cccs1 39535789 BKMUEVQWZWVWHP-UHFFFAOYSA-N 402.881 2.432 0 40 HEAB CCn1cnn(CN2CCNC(=O)[C@@H]2c2c(C)nn(-c3ccccc3)c2C)c1=S 40082988 YMAUOVHYZOXSCS-SFHVURJKSA-N 411.535 2.367 0 40 HEAB O=C1C[C@@H](C(=O)NCCc2ccccc2)c2c(nc(Nc3ccc(F)cc3)[nH]c2=O)N1 40399681 MQBHAHGAUIWOHH-MRXNPFEDSA-N 421.432 2.437 0 40 HEAB O=C(NCc1ccccn1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 44886565 ROWXAXAZBNEHJU-LJQANCHMSA-N 401.532 2.372 0 40 HEAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCCN(C)CC4)ccn3n2)cc1 67262528 GPZMTWKXNXNBRS-UHFFFAOYSA-N 423.517 2.116 0 40 HEAB C[C@H](C(=O)NCCCn1ccnc1)N1CC[C@@]2(CCC1=O)CC(=O)c1ccccc1O2 72327621 UDOIYBFPDJIONK-HXOBKFHXSA-N 424.501 2.195 0 40 HEAB O=C(CCn1ccc2ccc(Cl)cc21)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 72404096 RKTKOWOXUTZYPG-QGZVFWFLSA-N 409.939 2.016 0 40 HEAB O=C(NCCN1CCC(c2cccs2)CC1)C(=O)Nc1ccc2c(c1)OCCO2 77104302 XJZATFVOTZDXOJ-UHFFFAOYSA-N 415.515 2.454 0 40 HEAB COC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)nc2ccccn2c1=O 96115917 OFXOCWMTLIZTLN-CYBMUJFWSA-N 414.414 2.121 0 40 HEAB biogenic CC(C)n1cnc2c1[C@@H](C(=O)NCCc1ccccn1)N(C(=O)c1cccnc1)CC2 96147271 YUWHORVXOFCFGL-NRFANRHFSA-N 418.501 2.353 0 40 HEAB CC[C@H](CO)NC(=O)c1cnc(-c2noc3cc(N4CCN(C)CC4)ccc23)s1 96154616 QMWNSMCFPRDFTO-CYBMUJFWSA-N 415.519 2.204 0 40 HEAB Cc1nc(C)n(C[C@@H](C)C(=O)N2CCC(c3cc4nc(C)c(C)c(O)n4n3)CC2)n1 100137392 IVYKZDXNWRLBSA-GFCCVEGCSA-N 411.510 2.302 0 40 HEAB COC(=O)c1ccc(OC)c(NC(=O)[C@H](c2ccccc2)N(C)S(C)(=O)=O)c1 223095905 GTGVJPXJBTTZMW-KRWDZBQOSA-N 406.460 2.053 0 40 HEAB O=C1COC(=O)N1C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1ccccc1 225638219 NAHZZBYURREWIH-HNNXBMFYSA-N 412.826 2.478 0 40 HEAB C[C@@H](C(=O)N1CC[C@@H](O)[C@H](C)C1)N1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2 253375911 RJUSOJOCUFRIKH-CLMWXKPWSA-N 414.502 2.021 0 40 HEAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OC(C)C 408595465 XBOLUXTXPDMGLV-VZUCSPMQSA-N 413.224 2.222 0 40 HEAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)NCc3ccncc3)cc2)CC1 408620973 KOQBGPPIWIBPMA-UHFFFAOYSA-N 403.504 2.197 0 40 HEAB COc1ccc([C@H](CN2CCCC2)NC(=O)Cn2c(=O)cnc3ccccc32)cc1 536093778 CBMCCEMGYZCEJG-FQEVSTJZSA-N 406.486 2.358 0 40 HEAB CS(=O)(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3cc(F)ccc23)C(=O)O)cc1 540711466 AIIZTNQUKBZODW-KRWDZBQOSA-N 419.434 2.104 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)NC[C@@H](O)c2ccc(-c3cccs3)s2)CC1 606440577 DCZROPPRZSVSIG-CYBMUJFWSA-N 414.574 2.298 0 40 HEAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1ccccc1F 916515 FAIPNNSFUQJWSV-UHFFFAOYSA-N 409.458 2.080 0 40 HEAB O=C1NC2(CCCC2)C(=O)N1CCS(=O)(=O)Oc1ccc(Br)cc1 1793918 WCWGWNVVSWWEST-UHFFFAOYSA-N 417.281 2.022 0 40 HEAB COC(=O)c1sc2nc(CSc3nc4nc(C)cc(C)n4n3)[nH]c(=O)c2c1C 3398632 QXVRBHLUTFOBNC-UHFFFAOYSA-N 416.488 2.426 0 40 HEAB COc1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 5840014 FJCICLYPPXOJJK-UHFFFAOYSA-N 418.471 2.275 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)O[C@@H](C)C(=O)c1ccccc1 6438862 AIECHMAHNWAIIP-INIZCTEOSA-N 417.483 2.444 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H](C)NC(=O)c2ccco2)c1 6650219 CRCMUVGLOCXFPL-CYBMUJFWSA-N 423.491 2.076 0 40 HEAB O=C(c1n[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 7327730 SXPBAMLRCKNZNE-UHFFFAOYSA-N 410.499 2.198 0 40 HEAB COc1ccccc1-n1nnnc1SCC(=O)NC(=O)NCCC1=CCCCC1 7777455 MSBWWIYPOQGZBN-UHFFFAOYSA-N 416.507 2.479 0 40 HEAB COc1ccc(OCCN(C)CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1 8231448 IMMHRQHNUVMDJL-UHFFFAOYSA-N 415.446 2.125 0 40 HEAB Cc1ccc2nc(O)c(CN(CCO)Cc3nnnn3CCc3ccccc3)cc2c1 8716775 BXSIVOYJECOENZ-UHFFFAOYSA-N 418.501 2.473 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1ccco1 9631291 XSJISCUFVYITNP-UHFFFAOYSA-N 422.459 2.258 0 40 HEAB O=C(CCc1ccccc1O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 9916148 QHBDYCOFERHHMM-UHFFFAOYSA-N 410.442 2.136 0 40 HEAB CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(C(=O)OC)Nc3nnnn32)cc1 10232437 HBPAKGPPMGQCEV-MRXNPFEDSA-N 411.443 2.458 0 40 HEAB CC(=O)N1CCN(C(=O)CN2N=C(C(C)(C)C)Cn3c(cc4ccccc43)C2=O)CC1 12117967 JLXFQFAONSDSKD-UHFFFAOYSA-N 423.517 2.190 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCC[C@@H](C(N)=O)C3)cc2)cc1 13068702 ADVZECIVLHAIPQ-QGZVFWFLSA-N 415.515 2.158 0 40 HEAB COc1cccc(CCNC(=O)c2cccc(N3C(=O)C(C)(C)CS3(=O)=O)c2)c1 15858601 YYOFYZIHHZKVGR-UHFFFAOYSA-N 416.499 2.370 0 40 HEAB biogenic CCOC(=O)C1=C(COC(=O)c2csc(NCc3ccccc3)n2)NC(=O)NC1 18326661 ADQFYKAYJJNWTE-UHFFFAOYSA-N 416.459 2.042 0 40 HEAB CCN1c2ncccc2C(=O)NC12CCN(C(=O)c1cccc3nccnc13)CC2 19528308 AOHOWDSJEGNMOU-UHFFFAOYSA-N 402.458 2.227 0 40 HEAB CN1c2ncccc2C(=O)NC12CCN(C(=O)c1ccc(CN3CCCC3)o1)CC2 19590906 MGWVCBPOUOXUIZ-UHFFFAOYSA-N 409.490 2.083 0 40 HEAB CN1C(=O)COc2ccc(NC(=O)c3cccc(OCCN4CCCC4=O)c3)cc21 19590989 ZXOIVQGWAHUCMY-UHFFFAOYSA-N 409.442 2.295 0 40 HEAB Cc1nc2ccccc2c(=O)n1CC(=O)Nc1ccc(N2CCCC2)c2nonc12 19664798 YLMMEWKSJXWYHO-UHFFFAOYSA-N 404.430 2.480 0 40 HEAB CC[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)N1CCN(C)CC1 19720141 XVXLXOGNFXXFSV-IBGZPJMESA-N 408.502 2.221 0 40 HEAB CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)NCCCOC)cc1 20062746 MOFRTSMAPJRXLE-UHFFFAOYSA-N 419.503 2.467 0 40 HEAB CCN1C(=O)[C@H]2[C@H](c3ccccc3C)N[C@@](Cc3ccc(O)cc3)(C(=O)OC)[C@@H]2C1=O 20150543 CSISWKHZIPHEHU-KCOOYEKVSA-N 422.481 2.121 0 40 HEAB O=C(NCCNC(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)c1ccco1 20744751 DACJYZJSGXIPSN-LBPRGKRZSA-N 409.364 2.198 0 40 HEAB CCOc1cccc(N(CC(=O)Nc2cccc(C(=O)OC)c2)S(C)(=O)=O)c1 22395618 OFJHRBLKMRMQRD-UHFFFAOYSA-N 406.460 2.277 0 40 HEAB O=C(CN1CCN(CN2C(=O)CC3(CCCC3)C2=O)CC1)Nc1ccccc1Cl 22787267 FIUNXUGHXLYMBO-UHFFFAOYSA-N 418.925 2.173 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)N[C@@H](C)c3ccc(F)cc3)CC2)C1 23372773 HUCDLMHOLDIVAT-OTWHNJEPSA-N 418.557 2.125 0 40 HEAB Cn1c(C(=O)NCCNC(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)cc2ccccc21 32094124 RHCXRNCIZVWOMK-INIZCTEOSA-N 422.460 2.217 0 40 HEAB Cc1nn(C)c(C)c1CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O 32863777 IVXOFSRNVQWLPQ-UHFFFAOYSA-N 406.508 2.098 0 40 HEAB NS(=O)(=O)Nc1cccc(NS(=O)(=O)c2ccccc2OC(F)(F)F)c1 32932344 XUZWGKOVPDRHQY-UHFFFAOYSA-N 411.383 2.001 0 40 HEAB Cn1cc([C@H](C(=O)O)N2CCN(CCc3ccncc3)CC2)c2cc(C(=O)O)ccc21 36360399 SIRKLDMZCVAPDS-OAQYLSRUSA-N 422.485 2.258 0 40 HEAB O=C(N[C@@H](C(=O)N1CCOCC1)c1ccccc1)c1ccc(OCC(F)(F)F)nc1 40146420 FDFDTRULLGEVMT-QGZVFWFLSA-N 423.391 2.353 0 40 HEAB O=C(CN1CCN(C(=O)c2cc(Cl)c3c(c2)OCO3)CC1)N1CCCCCC1 57303654 BPFNEAFMNSDYSW-UHFFFAOYSA-N 407.898 2.229 0 40 HEAB COc1cccc(N2C[C@H](C(=O)N3CCC(CCN4CCOCC4)CC3)CC2=O)c1 58439890 MYYVSJNMCLVPQI-LJQANCHMSA-N 415.534 2.009 0 40 HEAB COC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 59870298 QUDOFHJAZMIEDX-ZDNSCYFHSA-N 416.518 2.383 0 40 HEAB in-vitro COCCCNC(=O)CN1CC[C@@]2(CCC1=O)CC(=O)c1cc(Cl)ccc1O2 72327669 ACIVLCFNHJRZDT-FQEVSTJZSA-N 408.882 2.209 0 40 HEAB O=C(c1nnn(-c2ccc(F)cc2)n1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 77100340 SSYNAAKSKZRIHV-UHFFFAOYSA-N 421.358 2.178 0 40 HEAB COCC(=O)Nc1c[nH]nc1[C@H]1CCCN(C(=O)COc2cc(C)ccc2C)C1 95998753 AJWSHXZIZCHERX-INIZCTEOSA-N 400.479 2.396 0 40 HEAB COc1cc(CCNC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)ccc1OC(F)F 103116833 VOPGUCHSDIBRCO-GASCZTMLSA-N 422.428 2.297 0 40 HEAB C[C@H](C(=O)N1CCN(c2ccccc2)CC1)N(c1cccc(F)c1)S(C)(=O)=O 113967466 GRXMTBKTZBRTGO-MRXNPFEDSA-N 405.495 2.329 0 40 HEAB CN(c1ccc(OCC(=O)NCCCN2CCc3ccccc32)cc1)S(C)(=O)=O 223380278 ALCZKACTGGDTJE-UHFFFAOYSA-N 417.531 2.030 0 40 HEAB COc1cc(CN2CCC(NC(=S)NC[C@@H]3CCCO3)CC2)cc(OC)c1OC 225229409 ACKWRBRWROYOKI-KRWDZBQOSA-N 423.579 2.320 0 40 HEAB Cc1nc(-c2cccc(C(=O)O)c2)cc([C@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 257322624 WGSPDRRZWSOXKG-INIZCTEOSA-N 404.492 2.136 0 40 HEAB CC[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccccc1F)S(C)(=O)=O 260892832 DVYOYYPHRVMMGS-HOCLYGCPSA-N 422.478 2.327 0 40 HEAB COc1ccc(NC(=O)c2nnc3n2C[C@H]2CN(Cc4nccs4)C[C@H]2C3)cc1 306124429 BPNFUMXSYZETSI-ZIAGYGMSSA-N 410.503 2.300 0 40 HEAB COc1ccc(NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)cc1OC 409381399 LZKMXFKUYWELCG-UHFFFAOYSA-N 406.460 2.311 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)cc1C 575421466 JJLUOXUAOIOMSS-QGZVFWFLSA-N 422.528 2.021 0 40 HEAB CN(C)c1ccc(CC(=O)N2CCC3(CC2)CO[C@@H](CN2CCC[C@@H](O)C2)C3)cc1 585104577 QNZZBFPVQGNVDE-FGZHOGPDSA-N 415.578 2.150 0 40 HEAB Cc1ccc(NC(=O)C(=O)NCC[C@@H](O)c2ccsc2)cc1N1CCCC1=O 585255019 BNZRUTNCVRZWRQ-QGZVFWFLSA-N 401.488 2.362 0 40 HEAB Cc1cnc(N)c(S(=O)(=O)NCc2ccn(-c3ccc(Br)cc3)n2)c1 1666073590 NZWLNRXQRQPULA-UHFFFAOYSA-N 422.308 2.399 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(Oc3ncc(-c4cnn(C)c4)cn3)CC2)s1 1889240332 INGIWPMETCHZQV-UHFFFAOYSA-N 419.532 2.479 0 40 HEAB COc1ccc(F)c(CN2CCO[C@@]3(COCC(=O)N(c4ccccc4)C3)C2)c1 2037983717 CZWIJITWYDMHPC-QFIPXVFZSA-N 400.450 2.469 0 40 HEAB COc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCCCC3)c(=O)[nH]c2c1 890399 UFKUAEGGHIZSEJ-XLIONFOSSA-N 424.505 2.278 0 40 HEAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)c1ccc(Cl)cc1 3380778 OCQCZDCIHRSRTQ-NSHDSACASA-N 406.847 2.193 0 40 HEAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)O[C@@H]2CCOC2=O)c1 3431631 VOVRJZVRRISAJD-FZKQIMNGSA-N 401.440 2.299 0 40 HEAB CCCCn1c(C)cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc12 4251006 VBQJKFMEXMFHBR-UHFFFAOYSA-N 423.473 2.001 0 40 HEAB Cc1nn2c(=O)/c(=C\c3ccc(-c4cccc(Br)c4)o3)sc2nc1=O 4471116 MRLIWNSZILAAEG-RIYZIHGNSA-N 416.256 2.390 0 40 HEAB O=C(OCN1C(=O)c2ccccc2C1=O)/C(=C/c1ccco1)NC(=O)c1ccco1 4526225 LCLBYKSJBUKQLR-WJDWOHSUSA-N 406.350 2.440 0 40 HEAB COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(F)cc1 5075820 CYNNOMISGYHFJB-UHFFFAOYSA-N 400.453 2.175 0 40 HEAB CC(=O)Nc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1 6336578 KRTCVRIKNYHMIM-UHFFFAOYSA-N 417.487 2.227 0 40 HEAB CS(=O)(=O)N1CCN(c2ccc(NC(=O)CSc3ccccc3N)cc2)CC1 7456082 APEYWGKIVKWGDC-UHFFFAOYSA-N 420.560 2.081 0 40 HEAB O=C(N=c1[nH]c2ccccc2[nH]1)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1 8972970 XMOKSIACPSOHCY-UHFFFAOYSA-N 417.469 2.433 0 40 HEAB Cc1ccc(C(=O)O[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c(O)c1 9022029 HEUHSAWIVFFNLR-SNVBAGLBSA-N 410.348 2.418 0 40 HEAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)c2ccc(Cl)s2)C1=O 9414399 SOEMJJBPRDRFFB-QGZVFWFLSA-N 416.850 2.027 0 40 HEAB COc1ccc(S(=O)(=O)NCCn2nc(-c3ccc(F)cc3)ccc2=O)cc1F 9661042 XADYTPNEEMERQU-UHFFFAOYSA-N 421.425 2.176 0 40 HEAB COc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(C)cc3C)c2N)c(OC)c1 9678025 UGEMAABJPNMOED-UHFFFAOYSA-N 424.461 2.385 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1 10289225 ODYNEGWVJQTMPV-UHFFFAOYSA-N 408.545 2.140 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4C3)CC2)c(C)c1 13001687 GIZSBSNEESNOOM-IBGZPJMESA-N 414.527 2.388 0 40 HEAB COc1ccc(NC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)cc1OC 13692994 GWHBCOSLPIAFLD-CQSZACIVSA-N 419.503 2.391 0 40 HEAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n2N)c1 16755935 VQHJGFKALDCKJY-UHFFFAOYSA-N 412.475 2.357 0 40 HEAB Cc1ncc(-c2ccccn2)c(CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)n1 19286980 KPXBBSHQSJYUMH-UHFFFAOYSA-N 412.471 2.439 0 40 HEAB Fc1ccc(Cc2n[nH]c([C@@H]3CCCN3Cc3ccnc(N4CCOCC4)n3)n2)cc1 19334861 OSDQVXOLTYRVCP-IBGZPJMESA-N 423.496 2.498 0 40 HEAB O=C(CCCN1CCCC1)N1CCC[C@H](C2=NS(=O)(=O)c3ccccc3N2)C1 19375629 TUDQDCNRWIASJN-INIZCTEOSA-N 404.536 2.314 0 40 HEAB COc1ccc(-c2ccc(=O)n(C[C@H](C)NC(=O)Cn3cnc4ccccc43)n2)cc1 19574196 BKDGFTPXMQUPAB-INIZCTEOSA-N 417.469 2.474 0 40 HEAB COc1ccc(S(=O)(=O)N2C[C@H]3N(C)C(=O)c4ccccc4C(=O)[C@@]3(C)C2)cc1 19576405 POLOIHDPRYIVJI-NQIIRXRSSA-N 414.483 2.043 0 40 HEAB COc1cccc(-c2nccnc2[C@@H]2CN(C(=O)CCc3nc(C)no3)CCO2)c1 19693340 XJAIGIGXANFBNB-KRWDZBQOSA-N 409.446 2.376 0 40 HEAB CS(=O)(=O)N1CCC(c2ccc(C(=O)N(Cc3ccccn3)C3CC3)cn2)CC1 19708090 ADICCRJGYWBQJP-UHFFFAOYSA-N 414.531 2.420 0 40 HEAB CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCCN3CCOCC3)ccc12 20546636 WHYOTNWLVYZIFX-UHFFFAOYSA-N 402.491 2.271 0 40 HEAB O=C([C@@H]1CCCO1)N1CCN(C[C@@H](O)Cn2c3ccccc3c3ccccc32)CC1 24947386 VMBACPRUKBNBLK-JPYJTQIMSA-N 407.514 2.479 0 40 HEAB Cn1c(=O)c2cc(C(=O)N[C@H](c3ccccc3)c3cccs3)cnc2n(C)c1=O 25607397 HTSMJKIVERHKCB-QGZVFWFLSA-N 406.467 2.213 0 40 HEAB Cc1ccc(C(=O)CCC(=O)NCCCN2CCN(c3ncccn3)CC2)cc1C 32333671 CAUFIHUQMQEYIB-UHFFFAOYSA-N 409.534 2.385 0 40 HEAB CCCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O 34389601 ANOQNYRWFAERCM-WDSOQIARSA-N 404.507 2.385 0 40 HEAB in-vitro COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1-n1cnnn1 36584381 BZXHCKPXYHNDQZ-QGZVFWFLSA-N 424.848 2.311 0 40 HEAB O=C(NC[C@H]([C@@H]1CCOC1)N1CCOCC1)Nc1cccc(Oc2ncccn2)c1 58268958 MUGYXGNEGAYLQW-VQIMIIECSA-N 413.478 2.128 0 40 HEAB COc1ccc(CC(=O)O)cc1S(=O)(=O)Nc1cc(F)c(C(=O)O)c(F)c1 72301107 PQPINFVSPBXKLA-UHFFFAOYSA-N 401.343 2.100 0 40 HEAB COc1ccc(NC(=O)NCC(C)(C)N2CCS(=O)CC2)cc1Br 72314453 HXRVDDLJRKVZHY-UHFFFAOYSA-N 418.357 2.422 0 40 HEAB CC(C)n1nccc1C(=O)N1CCC[C@H]([C@H]2Nc3ccccc3S(=O)(=O)N2)C1 72342595 WUSQDKSZISRWJE-KSSFIOAISA-N 403.508 2.046 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3cccs3)C2=O)cc1 89984857 CRFIZAZWYNAVRK-IBGZPJMESA-N 401.444 2.331 0 40 HEAB Cc1ccc(N2C[C@@H](C(=O)Nc3cn(C)cc(Br)c3=O)CC2=O)cc1 95467892 DGNDVAXZUSSHDU-LBPRGKRZSA-N 404.264 2.448 0 40 HEAB CSCC[C@H](Nc1nc(C)cc(C)n1)C(=O)N1CCN(c2ccccn2)CC1 95472176 SPHWVTVPOJCPIE-KRWDZBQOSA-N 400.552 2.371 0 40 HEAB CC(=O)N1CC[C@H](c2nnc3ccc(C(=O)N4CCN(c5ccccc5)CC4)cn23)C1 96156319 VXRKXNAMBFNQHG-SFHVURJKSA-N 418.501 2.028 0 40 HEAB COc1ccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 100552498 OZKGIYOKWNOVAS-HVXNZKGKSA-N 411.454 2.253 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN([C@H](C)C(=O)Nc3cccc(F)c3)CC2)C1 104249847 VAKVZHHLRGGHAF-FGTMMUONSA-N 404.530 2.275 0 40 HEAB CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H](C(=O)c2ccc(F)cc2)n2ccccc2=O)C1 199415608 QNLJCAMILFGBCD-VQIMIIECSA-N 414.433 2.213 0 40 HEAB CN(CC(=O)NCc1nc(-c2ccccc2Cl)no1)S(=O)(=O)c1ccccc1 223624896 DXTUVEKALZGXJP-UHFFFAOYSA-N 420.878 2.327 0 40 HEAB CC(=O)N[C@H]1CC[C@](CNC(=O)Cc2csc(C)n2)(c2ccccc2)CC[C@@H]1O 257218060 DBRQRYWBJHBPSA-ONTIZHBOSA-N 415.559 2.488 0 40 HEAB O=C(NCC[C@@H]1CCOC12CN(C(=O)c1ccc3c(c1)COC3)C2)c1ccncc1 306135345 OOBGRBLEXWAZGI-HXUWFJFHSA-N 407.470 2.163 0 40 HEAB COC[C@@H](C)NC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 408621688 NTFZOXAJWXKOAT-MRXNPFEDSA-N 406.504 2.350 0 40 HEAB Cc1ccc(O[C@@H](C)C(=O)N2CCN(C(=O)[C@H]3CCc4n[nH]cc4C3)CC2)c(C)c1 535289800 ULWJBFORJYGEQP-ROUUACIJSA-N 410.518 2.270 0 40 HEAB NC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)Sc1nnc(O)n1C[C@@H]1CCCO1 574672271 VGBRVBUNZDFZHS-STQMWFEESA-N 416.425 2.370 0 40 HEAB CN(C)CCN1C[C@H](c2ccccc2)[C@]2(CN(C(=O)c3ccsc3)CCO2)C1=O 585107273 SDZNIGIXIUDJQT-DENIHFKCSA-N 413.543 2.147 0 40 HEAB Cc1nc2ccccn2c1C(=O)N1CCC(N2CC(=O)N(CC(F)(F)F)C2=O)CC1 585148522 RBEAMHQGGUHBNQ-UHFFFAOYSA-N 423.395 2.074 0 40 HEAB O=C(Nc1ccccc1)N1C[C@@H]2COCCN2C2(C1)CN(C(=O)c1ccccc1)C2 604381974 XIBQNYAQAVTDMR-HXUWFJFHSA-N 406.486 2.130 0 40 HEAB biogenic,in-vitro Cc1sccc1C(=O)N1CCN2C(=O)OC3(CN(c4ccc(F)cn4)C3)[C@H]2C1 1549161062 JSCPUESPPQCBGB-OAHLLOKOSA-N 402.451 2.126 0 40 HEAB COc1ccc(C(=O)N2CCN(c3nc(O)c(F)c(C(C)C)n3)CC2)cc1OC 1888869398 HVWFNHJHBZWGHA-UHFFFAOYSA-N 404.442 2.424 0 40 HEAB CCn1cnc2c(N3C[C@H]4CN(C(=O)c5cc(OC)ccc5OC)C[C@@H]4C3)ncnc21 1888922090 NYEQBLKSRXPNND-GJZGRUSLSA-N 422.489 2.072 0 40 HEAB Cc1ccc(CN2C[C@H](CN3C(=O)NC4(CCSCC4)C3=O)CC2=O)cc1C 2298048635 NVOKXLSPUXSAPM-QGZVFWFLSA-N 401.532 2.470 0 40 HEAB Cc1cc(NC(=O)COC(=O)[C@@H]2CS[C@@]3(c4ccc(F)cc4)CCC(=O)N23)no1 3379087 UXKJNERISRRKFU-IFXJQAMLSA-N 419.434 2.195 0 40 HEAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)NC1CCCCC1 4046317 LJOYDAQVTHNESX-VBKZILBWSA-N 402.447 2.313 0 40 HEAB biogenic COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@H]1c1ccccc1 4303468 FBLPRYIXKYGPKN-WPNIOXTASA-N 406.463 2.114 0 40 HEAB O=C(CSc1nc(=O)n2cc(Cl)ccc2n1)Nc1ccc2c(c1)OCCO2 4504271 SGLIYTWGMILWFY-UHFFFAOYSA-N 404.835 2.245 0 40 HEAB Cc1csc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2C)n1 4682394 DTDPZKOOGDOCJF-UHFFFAOYSA-N 402.505 2.241 0 40 HEAB CCOCCCNC(=O)c1ccccc1NC(=O)CS(=O)(=O)Cc1ccccc1 4731634 VSXAVOUMTDRLPI-UHFFFAOYSA-N 418.515 2.397 0 40 HEAB C[C@@H]1CCC[C@H](NC(=O)CN2C(=O)N[C@](C)(Cc3ccc4c(c3)OCO4)C2=O)[C@@H]1C 7560371 FPCAZUQSPQLMOS-RUEUISIXSA-N 415.490 2.209 0 40 HEAB O=C(Cn1ccc(C(F)(F)F)n1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 8290432 JMKNFIMSWBHBID-UHFFFAOYSA-N 402.398 2.325 0 40 HEAB C[C@H](C(=O)NC1CCCC1)N1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O 8323997 LORZMKCOHAYKDL-ASSNKEHSSA-N 401.463 2.062 0 40 HEAB CS(=O)(=O)Nc1cccc(C2=NN(S(C)(=O)=O)[C@H](c3ccc(Cl)o3)C2)c1 8710332 AGTMUBXTOLZJMR-ZDUSSCGKSA-N 417.896 2.415 0 40 HEAB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)OC)c(OCC)c2)C1=O 9720615 ABAPJWOMKQGPBB-DHDCSXOGSA-N 423.443 2.237 0 40 HEAB CCOc1ccc(OCC(=O)Nn2cnc3c(cnn3-c3ccc(C)cc3)c2=O)cc1 10251583 JEEBEBGJELCWFS-UHFFFAOYSA-N 419.441 2.438 0 40 HEAB Cc1ccc(NC(=O)NC2CCN(C)CC2)cc1NC(=O)NC1CCN(C)CC1 10359642 XWHVJQOKYMICFP-UHFFFAOYSA-N 402.543 2.426 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)Oc2cc(C)nn2-c2nc(C)cc(C)n2)cc1 10382265 WRRSFSHRISMIEP-UHFFFAOYSA-N 401.448 2.314 0 40 HEAB COc1ccc2c(c1)C(=O)NCC1(CCN(C(=O)CCn3nc(C)cc3C)CC1)O2 12227040 ZKPDCUBBAJGHHO-UHFFFAOYSA-N 412.490 2.082 0 40 HEAB O=C1NC(=O)C2(CCN(C(=O)c3ccc(SCc4cscn4)cc3)CC2)N1 12766146 SONSAZCBNIONJJ-UHFFFAOYSA-N 402.501 2.250 0 40 HEAB CC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N(C)CC(=O)NC3CC3)cc2)cc1 12979642 PPRYSEUTPRCJOV-UHFFFAOYSA-N 401.488 2.211 0 40 HEAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1 13013144 NQBLCUQIGVIPJN-HNNXBMFYSA-N 412.471 2.374 0 40 HEAB CS(=O)(=O)NCCc1ccc(C(=O)COC(=O)c2ccc(Cl)c(N)c2)s1 16745073 JDGMWMCEAJCMFT-UHFFFAOYSA-N 416.908 2.115 0 40 HEAB O=C(NCCN1CCn2cc(OCc3ccccc3)c(=O)cc2C1=O)c1cccs1 16850517 PXIPVOCMTDXDJT-UHFFFAOYSA-N 423.494 2.375 0 40 HEAB COc1ccc(C2(CNS(=O)(=O)c3ccc4c(c3)OCCO4)CCOCC2)cc1 16972268 NEXLDLCXSNNEII-UHFFFAOYSA-N 419.499 2.493 0 40 HEAB COc1cc(CN2CCc3nc(-c4cnc(C)cn4)[nH]c(=O)c3C2)cc(OC)c1OC 19239066 ULKAXZBYDCWTEN-UHFFFAOYSA-N 423.473 2.119 0 40 HEAB COC(C)(C)C(=O)N1CC[C@H](c2c(C(=O)NCCN(C)C)sc3ncccc23)C1 19702083 WMYNZLIWXGFSHO-AWEZNQCLSA-N 418.563 2.329 0 40 HEAB COc1ccc2cc(C(=O)NCCNC3=NS(=O)(=O)c4ccccc43)c(C)nc2c1 19715199 OXPCBGZKSCEPAH-UHFFFAOYSA-N 424.482 2.020 0 40 HEAB Cc1cccn2cc(-c3cccc(NC(=O)CN(C)[C@H]4CCS(=O)(=O)C4)c3)nc12 19716097 SDCNJRCYIVCNQO-SFHVURJKSA-N 412.515 2.367 0 40 HEAB CCn1ncc(-c2cc(C(=O)N[C@@H]3CC(=O)N(c4ccc(OC)cc4)C3)on2)c1C 19719083 ZTBQVYZAYLIWBU-CQSZACIVSA-N 409.446 2.410 0 40 HEAB COC(=O)c1ccc(CS(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 20046986 PKLDYSCJRKHZQA-UHFFFAOYSA-N 415.471 2.213 0 40 HEAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCNC(=O)C2)cc1OC 23419992 ZKKSPEZGKPQUQW-UHFFFAOYSA-N 406.442 2.129 0 40 HEAB CCN1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)CC1 23423210 PSBYQXYJKBSTAY-UHFFFAOYSA-N 415.559 2.084 0 40 HEAB COc1ccc(CNC(=O)[C@@H](C)OC(=O)c2nn(-c3ccccc3)c(C)cc2=O)cc1 25850930 MTNUZDFEWGOAGL-MRXNPFEDSA-N 421.453 2.411 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)NC[C@H](CC(C)C)N3CCOCC3)CC2)cc1 26304310 AZNJPRKYLRUBKW-QFIPXVFZSA-N 416.566 2.468 0 40 HEAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@H](C)Oc1ccc(OC)cc1 27059425 JTDGBNJHAGXRSU-HNNXBMFYSA-N 411.458 2.374 0 40 HEAB COc1cc2c(cc1OC)C(=O)[C@@H](Sc1nnnn1-c1ccc(C(=O)O)cc1)C2 32096656 LYKOVBQWCGIWIE-INIZCTEOSA-N 412.427 2.277 0 40 HEAB CCN(Cc1ccccc1)C(=O)[C@@H](C)Sc1nnc([C@H]2CCS(=O)(=O)C2)n1C 32777822 UGOROAJOXMZQLB-ZBFHGGJFSA-N 422.576 2.247 0 40 HEAB Cc1occc1-c1nnc(SCC(=O)NC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)n1N 34889464 BYWLMOYGAZJADU-UHIISALHSA-N 406.512 2.303 0 40 HEAB CC(=O)c1ccc(-n2nnnc2SCC(=O)NCc2ccc3c(c2)OCO3)cc1 35288817 WVFDPNKEUVDYOG-UHFFFAOYSA-N 411.443 2.002 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1 38834621 KOWCGQMXCVYJIG-QGZVFWFLSA-N 404.444 2.029 0 40 HEAB O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCN(Cc2cccnc2)CC1 40105038 KUUHUFHCDDDAME-UHFFFAOYSA-N 401.410 2.487 0 40 HEAB COc1ccc(-c2ccc(=O)n(CC(=O)c3ccc4c(c3)N(C)C(=O)CO4)n2)c(F)c1 44921908 PCWKCKZBZWUWTQ-UHFFFAOYSA-N 423.400 2.296 0 40 HEAB C=Cc1ccc(CN2N=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccccc32)cc1 49402612 GTSMFFPOEVUFQM-UHFFFAOYSA-N 411.483 2.296 0 40 HEAB Cc1c(Cl)cccc1NC(=O)Cn1cccc(S(=O)(=O)N2CCCC2)c1=O 49408960 GDLXUDXHYNRIKF-UHFFFAOYSA-N 409.895 2.233 0 40 HEAB COCCN(C(C)=O)c1nc(C)c(C(=O)Nc2nnc([C@@H]3CCCO3)s2)s1 49548141 ALSAYFVKBDHRAE-NSHDSACASA-N 411.509 2.406 0 40 HEAB CCOC(=O)[C@H]1CCCN(C(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)C1 72283143 KCCOFOJDLCNBMB-KRWDZBQOSA-N 423.473 2.351 0 40 HEAB O=C(Nc1ccc(C(=O)NC2CCCCC2)cc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O 84579388 KWXXZFWDYCMDNF-LEWJYISDSA-N 421.497 2.462 0 40 HEAB COc1cc(CNC[C@@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)cc2c1OCO2 95981109 YSJIUISDTNRJSJ-RBUKOAKNSA-N 409.486 2.112 0 40 HEAB O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2)c1cc(-c2cccnc2)n[nH]1 96115126 QLAGFMWCUOGIFC-SFHVURJKSA-N 402.414 2.281 0 40 HEAB biogenic CN(C)[C@@H]1CCN(C(=O)c2ccc3nnc([C@@H]4CCN(Cc5ccccc5)C4)n3c2)C1 96156160 ZNOSZEBMGGWHQG-TZIWHRDSSA-N 418.545 2.495 0 40 HEAB CCOC(=O)[C@]1(Cc2ccc(O)cc2)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@@H]21 100420427 DGAIGWIEGQQYBQ-CMCWBKRRSA-N 422.481 2.121 0 40 HEAB Cc1ccc(C)c(C(=O)COC(=O)CCN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]54)[C@H]3C2=O)c1 101079758 BIPDLCDLDZHSGG-HLEMCZNHSA-N 407.466 2.473 0 40 HEAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O 106857482 IFVZXWHEWXLZCS-XCGNWRKASA-N 415.490 2.176 0 40 HEAB COc1ccc([C@@H](O)CNS(=O)(=O)c2cc(Cl)ccc2OC)cc1OC 211088629 BFWYMQNHKFKJNC-ZDUSSCGKSA-N 401.868 2.378 0 40 HEAB NC(=O)COc1ccc(S(=O)(=O)N2CCS[C@@H](c3cccs3)CC2)cc1 219559790 AJHPYJIOFXWABW-MRXNPFEDSA-N 412.558 2.481 0 40 HEAB O=C(Cn1cc(I)cn1)NCCCn1cnc2ccccc21 223439379 BQCSLUDLDZMDHV-UHFFFAOYSA-N 409.231 2.044 0 40 HEAB Cc1nc(N2CCN(C(=O)c3cnn(-c4ccccc4)n3)CC2)cc(C(F)(F)F)n1 225732083 ACAHGNIADNMSSZ-UHFFFAOYSA-N 417.395 2.347 0 40 HEAB COc1ccc(CCNC(=O)[C@@H]2[C@@H]3C(=O)N(C4CCCC4)C[C@@]34C=C[C@H]2O4)cc1C 248079140 IIHDWKBVIZJTSH-WHLIWEHUSA-N 410.514 2.387 0 40 HEAB CNCC(=O)N[C@@H]1C[C@@H](Oc2ccccc2F)[C@H](O)[C@H]1N1CCC(C(C)(C)C)CC1 257222283 DSRUDZMWAIVUIL-IVOMFYJKSA-N 421.557 2.169 0 40 HEAB CS(=O)(=O)N1CCC(c2cncc(N3C(=O)OC[C@@H]3Cc3ccccc3)n2)CC1 257227834 FRDGUSMXLJRDDT-KRWDZBQOSA-N 416.503 2.184 0 40 HEAB CC(=O)N1CCN(CC(=O)Nc2cnn(C)c2C)[C@H](c2ccc(OC(C)C)cc2)C1 257297425 RHEZWQFDNXUWAP-NRFANRHFSA-N 413.522 2.360 0 40 HEAB COc1ccc(-c2csc(NC(=O)CN3CC[C@H](O)[C@]4(CCCO4)C3)n2)cc1 257318237 VNBAZOFYUOYRQX-PXNSSMCTSA-N 403.504 2.373 0 40 HEAB CCOc1cc(CN2CCOC[C@]3(CC[C@H](CN4CCCC4=O)O3)C2)ccc1O 306127477 FZHPLYZTBLWHFM-GCJKJVERSA-N 404.507 2.163 0 40 HEAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCC(=O)O 409009677 BHWQOBAQQWSCMQ-OVCLIPMQSA-N 400.362 2.391 0 40 HEAB COc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc1OC 409208541 CGDFCTCEYALGSM-LWLPBDFMSA-N 406.460 2.035 0 40 HEAB COc1cc2c(cc1/C=C1\SC(=O)N(CC(=O)N3CCCCC3)C1=O)OCO2 409210935 LSKXRKWAPDIZDY-PXNMLYILSA-N 404.444 2.473 0 40 HEAB C[C@H](SCc1nc(O)c2ccccc2n1)C(=O)N1CCC[C@@H](c2nnc(N)o2)C1 1642472603 FIIQOBCAIOYWRE-NWDGAFQWSA-N 414.491 2.329 0 40 HEAB CCc1cnc(N2CCCN(c3ccc4nnc(-c5ccncc5)n4n3)CC2)nc1 1775974665 ZBSCNYBHSLYCEO-UHFFFAOYSA-N 401.478 2.255 0 40 HEAB Cc1nc(C)c(F)c(OCC2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)n1 1888890353 WDPILQNVUUUZCA-UHFFFAOYSA-N 404.467 2.472 0 40 HEAB CCCc1nc2ccccc2n1CC(=O)NC[C@]1(O)CCCN(c2cc(C)ncn2)C1 2037880086 WSKRDCLNJKUNRY-HSZRJFAPSA-N 422.533 2.235 0 40 HEAB COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3cc(OC)cc(OC)c3)CC2)c1 782984 OPRDJUGUGTWROL-UHFFFAOYSA-N 414.458 2.319 0 40 HEAB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3cccc(OC)c3)CC2=O)cc1 993335 UQHQQALWBAXOBK-MRXNPFEDSA-N 411.410 2.261 0 40 HEAB C[C@H](C(=O)Nc1cn(C)nc1C(N)=O)n1nc(C(F)(F)F)c(Cl)c1C1CC1 2777758 WCKXPHVXAJBVLH-ZCFIWIBFSA-N 404.780 2.465 0 40 HEAB O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccccc1Cl 4323147 QFUYLHIXNRGSER-UHFFFAOYSA-N 407.923 2.222 0 40 HEAB CCC(C)(C)NC(=O)CN(C[C@H]1CCCO1)C(=O)CCC(=O)Nc1nccs1 4388969 BIKNUCRVERIYAY-CQSZACIVSA-N 410.540 2.174 0 40 HEAB CC1=C(C(=O)OC(C)(C)C)[C@]2(C(=O)N1)C(C(=O)OC(C)C)=C(N)Oc1ccccc12 4517123 HXACLOGUOFYSRP-QFIPXVFZSA-N 414.458 2.184 0 40 HEAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)NCc1ccccc1 4853593 NOPMURUWBVHASL-UHFFFAOYSA-N 407.426 2.104 0 40 HEAB Cc1ccnc(-n2c(SCC(=O)NC(=O)NC(C)C)nc3ccccc3c2=O)c1 5922562 GJSXFPPRQDRHSP-UHFFFAOYSA-N 411.487 2.415 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1 6915097 MUUFJRLBMPNING-UHFFFAOYSA-N 408.501 2.248 0 40 HEAB Cc1cc(C)n2nc(C(=O)N3C[C@@H](C(=O)N4CCCCC4)Oc4ccccc43)nc2n1 8270405 PQQZOMVXVUVFSQ-SFHVURJKSA-N 420.473 2.161 0 40 HEAB CCc1ccc(NC(=O)Cn2nc3n(c(=O)c2=O)CCN3c2ccc(C)cc2)cc1 8849652 IIAJSRMOVSOMJV-UHFFFAOYSA-N 405.458 2.066 0 40 HEAB CN1C(=O)C(C)(C)COc2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc21 8959416 NGSHOKYTKPEJCK-UHFFFAOYSA-N 407.426 2.303 0 40 HEAB COc1ccc(N([C@H](C)C(=O)NCCCN2CCCCCC2)S(C)(=O)=O)cc1 10111180 HSUXRENZOOUNTJ-QGZVFWFLSA-N 411.568 2.232 0 40 HEAB COC(=O)c1ccc(C)c(NCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)c1 10169959 SJQHFVVJIQFQOZ-SFHVURJKSA-N 416.499 2.414 0 40 HEAB Cc1ccc(Cn2c3c(=O)n(C)c(=O)n(C)c3n3c(-c4ccc(F)cc4)nnc23)cc1 10968812 IOAAGTQVKLRPTB-UHFFFAOYSA-N 418.432 2.244 0 40 HEAB CCOc1ccc(NC(=O)COc2ccccc2)cc1S(=O)(=O)N1CCOCC1 11357535 JSNYTGWZKTWJJV-UHFFFAOYSA-N 420.487 2.124 0 40 HEAB CC1(C)CS(=O)(=O)N(c2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2)C1=O 12006006 NIESXRGCIADQMS-UHFFFAOYSA-N 416.455 2.413 0 40 HEAB COc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4ccccc4C)cnc32)cc1 12072095 RBXFSMQYCRHOSC-UHFFFAOYSA-N 417.469 2.388 0 40 HEAB Cn1cc(C(=O)Nc2cccc(OCC(N)=O)c2)c(-c2ccc3c(c2)OCCCO3)n1 12782736 CASOFBXOPPFIPE-UHFFFAOYSA-N 422.441 2.365 0 40 HEAB COc1ccc(OC[C@H](O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1 12787047 QMOXGUDSQWCZTA-MRXNPFEDSA-N 410.405 2.170 0 40 HEAB COc1ccc([C@H](CNC(=O)c2cc(=O)[nH]c3ccccc23)N2CCOCC2)cc1 12809428 AHHNUNYEXKUDQW-NRFANRHFSA-N 407.470 2.340 0 40 HEAB COc1ccc(OCCNc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 12817642 FRBDZRADKGHWNM-UHFFFAOYSA-N 410.467 2.346 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N[C@H]3CCS(=O)(=O)C3)cc2)c1 15372350 YBYJYMBHKNCGIE-KRWDZBQOSA-N 422.528 2.021 0 40 HEAB O=C(Cc1csc(N2CCCC2=O)n1)OCc1cc(=O)n2cc(Cl)ccc2n1 19357799 JZKDYLUYOKHIFF-UHFFFAOYSA-N 418.862 2.217 0 40 HEAB NC(=O)c1cc2ccccc2nc1[C@@H]1CCCN(C(=O)CCCN2CCCC2=O)C1 19376204 ZWJUUAHYDPKMMR-QGZVFWFLSA-N 408.502 2.442 0 40 HEAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2C(=O)N3CCN=C3c3cnn(-c4ccccc4)c32)C1 19462468 UBFFVZJWPASFLU-HZPDHXFCSA-N 406.490 2.379 0 40 HEAB COc1cccc(CNC(=O)CSc2nccnc2N2CCSCC2)c1OC 21656947 ZIGFCSSSZNBFFO-UHFFFAOYSA-N 420.560 2.456 0 40 HEAB CN1CCN([C@H](CNC(=O)C(=O)Nc2ccc(F)cc2F)c2ccsc2)CC1 22766267 OQLPHNATVKGAHS-QGZVFWFLSA-N 408.474 2.070 0 40 HEAB COC(=O)c1ccc(C)c(NC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)c1 22805797 MSWIBZQEGPOFPH-UHFFFAOYSA-N 423.513 2.473 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c(C)nn(C)c3C)CC2)c(C)c1 24761512 BJPRWHNKASQFNB-UHFFFAOYSA-N 418.563 2.119 0 40 HEAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN([C@@H](C)C(=O)N(C)C)CC1 38407151 XMEQMXBQCYDUHF-KRWDZBQOSA-N 409.596 2.384 0 40 HEAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)COC2CCCC2)c(=O)[nH]c1=O 40140484 NMCZVJPWJKALRP-UHFFFAOYSA-N 414.506 2.411 0 40 HEAB COc1ccc(NC(=O)Cn2nc3c(Oc4ccccc4)nccn3c2=O)c(OC)c1 49008187 RKBXKAJVHODTRS-UHFFFAOYSA-N 421.413 2.339 0 40 HEAB O=c1n(CCOc2ccccc2)nc2ccc(S(=O)(=O)N3CCCCCC3)cn12 49408013 BJDBUDRVTIJYOZ-UHFFFAOYSA-N 416.503 2.140 0 40 HEAB COC(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(F)cc3OC)ccc2=O)cc1 49549503 XMHAXQJEHMOLID-UHFFFAOYSA-N 411.389 2.483 0 40 HEAB C[C@H]1CC[C@@H](C)N1[C@@H]1CCCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)C1 60061787 QHPKIRUCLYGSKW-OWCLPIDISA-N 400.566 2.116 0 40 HEAB COc1ccc(CCN2C[C@H](C(=O)Nc3nnc(C4CC4)s3)CC2=O)cc1OC 69055389 TVUZGSHKWIMIRM-CQSZACIVSA-N 416.503 2.462 0 40 HEAB CCOC(=O)c1csc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)n1 71282171 FCZORSFKDGAEQB-LLVKDONJSA-N 419.459 2.329 0 40 HEAB CCc1ccc(N2CCN(C(=O)CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)CC2)cc1 72303409 CZSGGROXGFVUPY-HXOBKFHXSA-N 412.534 2.398 0 40 HEAB Cc1nnc(NC(=O)CN2CCc3nc(NC(=O)c4ccoc4)sc3C2)s1 90582798 YRHIKJGBPVJLAX-UHFFFAOYSA-N 404.477 2.145 0 40 HEAB CCN1CC2(CCN(C(=O)c3cccn3C)CC2)COc2ccccc2S1(=O)=O 96145126 MQRLOEQSANTLEH-UHFFFAOYSA-N 417.531 2.351 0 40 HEAB CC(C)c1ccc(S(=O)(=O)N2CCC[C@@]3(CCCN3S(C)(=O)=O)C2)cc1 96215082 PJKOVKROOFIQSB-GOSISDBHSA-N 400.566 2.389 0 40 HEAB Cc1cccc(C)c1NC(=O)CNC(=O)COC(=O)C1C[C@H]2CCC[C@H](C1)C2=O 101814406 ZLKFAZGYOSOKPM-HZPDHXFCSA-N 400.475 2.297 0 40 HEAB COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCCC(=O)OC 223717936 CBJKJDAYQACGMV-OALUTQOASA-N 402.520 2.455 0 40 HEAB COCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 224968340 BSGRPFBUJCSVFS-UHFFFAOYSA-N 411.292 2.022 0 40 HEAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccccc1)S(C)(=O)=O 224988729 VMYOFMGYQSYTKT-INIZCTEOSA-N 403.504 2.316 0 40 HEAB Cc1csc([C@H](Cc2ccsc2)NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)n1 247953460 KYMRFNXNMFRXLX-GJZGRUSLSA-N 413.590 2.032 0 40 HEAB COc1ccc(-c2nc3sc(=Cc4cccc(OC(C)=O)c4)c(=O)n3n2)cc1OC 254523873 ULRLQSPWUXZNDA-UHFFFAOYSA-N 423.450 2.308 0 40 HEAB CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(F)c(F)c1 408680624 OGZCFWMLBYILRI-UHFFFAOYSA-N 423.485 2.075 0 40 HEAB CCS(=O)(=O)c1ccc(CCC(=O)N2C[C@H](C(N)=O)Cc3ccccc32)cc1 533851262 XXWJMUVXQGCCQW-QGZVFWFLSA-N 400.500 2.104 0 40 HEAB COc1ccc(NC(=O)CSc2nnnn2-c2cc(OC)cc(OC)c2)cc1 932258 MDKWTHQQPZHRMU-UHFFFAOYSA-N 401.448 2.419 0 40 HEAB O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 1379232 XHUOLAHALMWSIC-MRXNPFEDSA-N 406.435 2.389 0 40 HEAB CC[C@@H](C)C(=O)O[C@@H]1C[C@H](O)C=C2C=C[C@@H](C)[C@@H](CC[C@H](O)C[C@H](O)CC(=O)O)[C@@H]21 3831355 TUZYXOIXSAXUGO-MBAOKHJNSA-N 424.534 2.440 0 40 HEAB COc1ccc(NC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@@H]23)c(OC)c1 4393280 ISAPGELEXPYRBC-HBPKQKSZSA-N 409.435 2.039 0 40 HEAB CCCn1c(COC(=O)C2CCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 4957883 FFNHPQWDHRGTEJ-UHFFFAOYSA-N 421.519 2.311 0 40 HEAB CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)C1 5060492 BOIRFGZRHOFHBL-CYBMUJFWSA-N 401.850 2.456 0 40 HEAB CC[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)N1CCC(C(N)=O)CC1 5415435 DDSQDUXFPLGWOX-YJBOKZPZSA-N 403.498 2.428 0 40 HEAB biogenic,in-vitro COc1ccc(N2C(=O)NC(=O)/C(=C(/C)NCc3ccc4c(c3)OCO4)C2=O)cc1 5624600 VFAOIZJSZIUZPY-LDADJPATSA-N 409.398 2.071 0 40 HEAB CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccco2)sc(C)c1C 5752841 MCSUUYUJASNYEO-UHFFFAOYSA-N 408.432 2.046 0 40 HEAB O=C1NC(=O)N(c2cccnc2)C(=O)/C1=C/c1cccn1-c1cccc(C(=O)O)c1 6970365 AAJBYLCZEXEBLA-GZTJUZNOSA-N 402.366 2.237 0 40 HEAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1cc(Cl)ccc1-n1cncn1 7990300 UNZSJIAQCNCKRL-UHFFFAOYSA-N 402.842 2.114 0 40 HEAB O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1cccc(Cl)c1 9001582 VGUXMSLXIHUDTL-UHFFFAOYSA-N 421.844 2.294 0 40 HEAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)NCCc1ccccc1 9034052 QNMMIFOXYUEYML-KSFYIVLOSA-N 424.453 2.223 0 40 HEAB biogenic O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)OCC(=O)c1ccc[nH]1 9201835 SIYGGXWKUPSCQK-UHFFFAOYSA-N 404.366 2.128 0 40 HEAB COc1cc(OC)cc(C(=O)Nn2cnc3c(cnn3-c3ccc(C)cc3)c2=O)c1 10251430 UMPTVIPLVAUOOS-UHFFFAOYSA-N 405.414 2.292 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)CNC(=O)NCc3ccccc3)CC2)c(F)c1 11008996 FEBFKCTUYXWYMN-UHFFFAOYSA-N 412.465 2.176 0 40 HEAB O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F 12031469 XIIZGEPQQQLPTI-AWEZNQCLSA-N 415.439 2.178 0 40 HEAB Cc1nnc2sc(SCC(=O)N3CCC(Cc4ccccc4)CC3)nn2c1=O 12140292 BNPDRIOHIJGYJF-UHFFFAOYSA-N 415.544 2.428 0 40 HEAB Cn1ccnc1[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(F)cc1 12556710 PARDHAJGYKNZDI-GOSISDBHSA-N 403.435 2.398 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)N(C)[C@H](C)c1ccc(-n2cncn2)cc1 12851933 NZNVZCDIHQICNF-GFCCVEGCSA-N 406.489 2.497 0 40 HEAB CCC[C@@H](C)NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 13017100 OWNDXDMOGCMLHR-GFCCVEGCSA-N 419.341 2.388 0 40 HEAB CCNC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CCCOC)C3=O)c1 15023956 SVTTZKJZJKOOCC-UHFFFAOYSA-N 409.442 2.321 0 40 HEAB Cc1cccc(OC[C@H](O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1 15346546 OGIHTBKBGXNYRO-XISXUPMFSA-N 416.543 2.353 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)N3CCC[C@@H]3c3nnc(SC)n3C)CC2=O)cc1 19289270 FOBSUDQAYJMVJH-XJKSGUPXSA-N 415.519 2.262 0 40 HEAB COc1ccc([C@H]2N(C(=O)c3cnn4cccnc34)CCC[C@]23CCC(=O)N3)cc1 19557436 CXTLRIPZPHYUGU-KNQAVFIVSA-N 405.458 2.364 0 40 HEAB CCN1CCN(CN2C(=O)[C@@](O)(CC(=O)c3ccc(C)cc3)c3ccccc32)CC1 20546572 GVNSTRXOIHTTJR-XMMPIXPASA-N 407.514 2.397 0 40 HEAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2OC)S(C)(=O)=O)cc1OC 22513619 DSKJFTZRWOPFOT-AWEZNQCLSA-N 422.503 2.356 0 40 HEAB O=C1CN(C(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)c2ccccc2N1 22802968 INSMISNCWFHWIQ-UHFFFAOYSA-N 421.526 2.399 0 40 HEAB CCOc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 23134957 GLNRIZJBWHQUGE-UHFFFAOYSA-N 410.453 2.158 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)ccc1OC 26112028 MIMDWUPJCPLCMT-UHFFFAOYSA-N 421.494 2.095 0 40 HEAB CSCC[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(c2ccccc2O)CC1 26528692 JQVOLIOKXXPCRB-OAHLLOKOSA-N 403.504 2.186 0 40 HEAB CCc1cccc(-n2c(SCCN3CCOC3=O)nnc2N2CCOCC2)c1 28189552 FKVLRZOPXVAGDH-UHFFFAOYSA-N 403.508 2.211 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCCN(C)c1ccccc1 32845545 UDUXQWXSYLNLBY-IBGZPJMESA-N 407.511 2.381 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(F)cc1F 36227561 ILHUOPQLXCIMCC-UHFFFAOYSA-N 413.421 2.049 0 40 HEAB CN(C)[C@H](CNC(=O)C1=C(c2ccccc2)S(=O)(=O)CCO1)c1ccc(F)cc1 36359941 OSDNMZAJOSHXFS-GOSISDBHSA-N 418.490 2.358 0 40 HEAB O=C(NCCc1ccccc1F)C1CCN(C(=O)c2cccnc2-n2cncn2)CC1 40142364 WQNXEDZHLKVEJZ-UHFFFAOYSA-N 422.464 2.013 0 40 HEAB CCCCNC(=O)CN1CCN(Cc2nc(-c3ccc(SC)cc3)no2)CC1 57427678 RFIXIJZGYKPIKV-UHFFFAOYSA-N 403.552 2.492 0 40 HEAB COC[C@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCc1ccco1 67870919 FQUTZPXVJCSDQE-INDMIFKZSA-N 406.596 2.065 0 40 HEAB biogenic,in-vitro O=C(Cn1cccnc1=O)NC1CCN(CC2(c3cccc(F)c3)CCCC2)CC1 72393478 HETKWTWKYXXJSM-UHFFFAOYSA-N 412.509 2.475 0 40 HEAB O=C(NC[C@@H]1CC(c2ccc(-c3ccccc3)cc2)=NO1)N[C@H]1CCS(=O)(=O)C1 95945375 GFXBMHZBPLKKRO-OALUTQOASA-N 413.499 2.333 0 40 HEAB COCCN1[C@@]2(CCN(C(=O)c3ccccc3OC)C2)c2ccccc2S1(=O)=O 96143068 ZFZVMJJFVQWTPW-OAQYLSRUSA-N 416.499 2.087 0 40 HEAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1nc2cc3c(cc2s1)OCCO3 103104200 QMCDCILATDWXFP-TXEJJXNPSA-N 413.455 2.347 0 40 HEAB COc1ccc(C(=O)NC(=S)Nn2c(C)nnc2SC)cc1Br 108095633 IUPFBJNDRJQGDH-UHFFFAOYSA-N 416.326 2.338 0 40 HEAB O=C(Cc1cccnc1)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N2CCOCC2)CC1 257280413 OKTBQRXRBHTHIM-VDKIKQQVSA-N 423.557 2.314 0 40 HEAB CC(=O)N1CCN(C(=O)[C@H]2C[C@H]3CC[C@@]2(C)C[C@]32NC(=O)c3ccccc3N2)CC1 257323359 WJVQDEGZLYVNID-VIRUWPMXSA-N 410.518 2.055 0 40 HEAB Cc1cccc(C(=O)N2CC3(C2)[C@H](COCc2ccccn2)CCS3(=O)=O)c1 306129712 IKTASIYNWWSCQV-SFHVURJKSA-N 400.500 2.236 0 40 HEAB COC(=O)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 408551482 ICHGYJGLZBWNLO-ZDUSSCGKSA-N 406.460 2.096 0 40 HEAB O=C1[C@@H](NS(=O)(=O)C[C@H]2CCCCO2)CCN1c1cccc(OC(F)(F)F)c1 512172532 YZNURIDLEGZKPI-CABCVRRESA-N 422.425 2.179 0 40 HEAB Cc1nc2cc(O)nn2c(C)c1CC(=O)N[C@H]1CCN(c2ccccc2Cl)C1=O 553873758 QHDAOTAJGOAYAP-HNNXBMFYSA-N 413.865 2.169 0 40 HEAB CN1c2cc(F)c(NC(=O)NCc3ccc4c(c3)OCO4)cc2N(C)S1(=O)=O 575610787 AMZOBJZESWEQPO-UHFFFAOYSA-N 408.411 2.007 0 40 HEAB COc1ccccc1CNC[C@@]1(O)CN(C(=O)Cc2ccc(Cl)cc2)CC[C@@H]1O 643550730 UPTPCKPYGLKMNR-RBBKRZOGSA-N 418.921 2.005 0 40 HEAB COc1cccc(NC(=O)N2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)c1 1351128 PZWCLPODYMYOCA-UHFFFAOYSA-N 407.478 2.366 0 40 HEAB CC1=C(C(=O)OC(C)C)[C@]2(C(=O)Nc3ccccc32)C(C(=O)OC(C)C)=C(N)O1 1516882 VRFRLXYIQZMBOY-NRFANRHFSA-N 400.431 2.254 0 40 HEAB Cc1ccc(N2CN=c3s/c(=C4\C(=O)Nc5c(C)cc(C)cc54)c(=O)n3C2)cc1 2245872 JCKJMGPBUZTGMF-ZPHPHTNESA-N 404.495 2.041 0 40 HEAB COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)N(C)C 3332349 OJYRYQFWXPFTJQ-UHFFFAOYSA-N 416.817 2.394 0 40 HEAB CCNC(=S)N(CCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 4160527 CJNJXSQBQRYDRA-UHFFFAOYSA-N 418.563 2.338 0 40 HEAB COc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)cc1 4969722 VFVUSHZNFRDCSW-IAGOWNOFSA-N 413.821 2.281 0 40 HEAB O=C(COc1ccc(-c2nnco2)cc1)NCC(=O)Nc1ccc(F)c(F)c1F 5209309 FJYPMQMUGUYRQJ-UHFFFAOYSA-N 406.320 2.288 0 40 HEAB COc1ccc(Nc2cnn(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2Cl)cc1 6820902 LGBSGVZJMBDPDN-UHFFFAOYSA-N 406.851 2.286 0 40 HEAB NC(=O)[C@H]1CCCN(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)C1 7546526 AGCYDPGZRJIRFL-LBPRGKRZSA-N 405.549 2.081 0 40 HEAB COc1cc(/C=C/C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)ccc1OC(F)F 7779471 NODVHXMNXIYFSB-YERXGYGTSA-N 410.417 2.160 0 40 HEAB CCOC(=O)c1sc2ncn(CC(=O)NCCc3cccs3)c(=O)c2c1C 7832750 RAAJIOGZUBYKMP-UHFFFAOYSA-N 405.501 2.364 0 40 HEAB Cc1cc(C)c(NC(=O)CN(C)C(=O)CNC(=O)c2cc(Cl)ccn2)c(C)c1 8055283 MMQZDYFGNWBRSZ-UHFFFAOYSA-N 402.882 2.487 0 40 HEAB CS(=O)(=O)N1CCc2cc(C(=O)NCc3ccc(NC(=O)C4CC4)cc3)ccc21 10903088 RPYKJRVMUPDPJY-UHFFFAOYSA-N 413.499 2.287 0 40 HEAB COC(=O)C1=C(C)N(C(C)C)C(=O)[C@@]1(NC(=O)c1ccccc1OC)C(F)(F)F 12402651 AZVZCHHOUNOVIQ-GOSISDBHSA-N 414.380 2.424 0 40 HEAB CCCn1c(N)c(C(=O)CN(Cc2ccco2)Cc2cccs2)c(=O)[nH]c1=O 12890117 CUSNYDVNKVBXGM-UHFFFAOYSA-N 402.476 2.068 0 40 HEAB COc1ccccc1CNC(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl 15858222 JXRIHOMSNFOHRQ-UHFFFAOYSA-N 408.863 2.345 0 40 HEAB CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N=c1[nH]c2ccccc2[nH]1 17304553 VUEVSMSKBAVQMS-KRWDZBQOSA-N 418.544 2.332 0 40 HEAB CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)N1CCN(C(=O)c2ccco2)CC1 19500664 LUFYJCFWSXWPSY-SFHVURJKSA-N 410.478 2.232 0 40 HEAB O=C(CCNS(=O)(=O)c1ccc(F)cc1)Nc1cccc(C(=O)NC2CC2)c1 23079866 KAQORBNVUKVINP-UHFFFAOYSA-N 405.451 2.025 0 40 HEAB CCOC(=O)CSc1nnc(NC(=O)CCn2c(=O)oc3ccccc32)s1 23299099 IIHXOJMEEXBGPS-UHFFFAOYSA-N 408.461 2.130 0 40 HEAB CCC1CCC2(CC1)NC(=O)N(CC(=O)O[C@H](C)C(=O)N1CCC(C)CC1)C2=O 23623068 RXINLFBFQMCSTN-IZINQKCZSA-N 407.511 2.067 0 40 HEAB CCN1CCC(NC(=O)c2ccc(S(=O)(=O)NCCc3cccs3)cc2)CC1 24747084 NSHJUQLHJGUUOS-UHFFFAOYSA-N 421.588 2.483 0 40 HEAB O=C(CN1CCN(C(=O)c2cc(Br)ccc2O)CC1)N1CCCCCC1 28325011 RSVSBERFSRDKEG-UHFFFAOYSA-N 424.339 2.315 0 40 HEAB CCn1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)c(=O)c2ccc(C)nc21 32910031 ZPNQUETZBSQZIB-ZDUSSCGKSA-N 422.441 2.008 0 40 HEAB O=C(CN1C(=O)c2ccccc2C1=O)O[C@H](C(=O)NC1CCCC1)c1cccnc1 35314910 UTOFGBNQNRMBDT-IBGZPJMESA-N 407.426 2.021 0 40 HEAB CCN(CC(=O)N1CCCCCC1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 35355344 UTUSMWCBIASIMG-UHFFFAOYSA-N 402.495 2.165 0 40 HEAB CCOC(=O)N1CCN(CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)CC1 35600775 KZWPXULKEVDCJK-UHFFFAOYSA-N 409.508 2.126 0 40 HEAB COc1ccc(CC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)c(OC)c1 39973536 ZUHHSEXBTRFEEK-GOSISDBHSA-N 403.500 2.462 0 40 HEAB CC1(C)CS(=O)(=O)N(c2ccc(C(=O)Nc3ccc(C(=O)O)c(O)c3)cc2)C1=O 41182045 GXQUITIHOLIMOZ-UHFFFAOYSA-N 418.427 2.045 0 40 HEAB O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C(=O)NCc1ccc(F)cc1 56997918 HTBPGNDEVVHYDT-UHFFFAOYSA-N 418.900 2.034 0 40 HEAB Cc1cccc(NC(=O)Cn2c(=O)n(C)c(=O)c3sc(N4CCCC4)nc32)c1C 57520686 VHUXMIPGGUKPGS-UHFFFAOYSA-N 413.503 2.012 0 40 HEAB CCOc1cc([C@H]2NC(=O)NC(CN3CCCCCC3)=C2C(=O)OC)ccc1O 67285648 LWWDKJOMCORCBH-LJQANCHMSA-N 403.479 2.448 0 40 HEAB O=C(c1ccccc1)C1CCN(C(=O)NC[C@@H]([C@@H]2CCOC2)N2CCOCC2)CC1 69950136 CYMCRIKGZFPMHE-RTWAWAEBSA-N 415.534 2.028 0 40 HEAB C[C@@H](NC(=O)N1CCN(c2cccc(Cl)c2)CC1)C(=O)NCc1ccncc1 71329019 ZRZYPODOOUBNAX-OAHLLOKOSA-N 401.898 2.272 0 40 HEAB O=C(c1cc(S(=O)(=O)NCCc2c[nH]c3ccc(F)cc23)c[nH]1)N1CCCC1 72289867 LBZNRLQCVUSYIK-UHFFFAOYSA-N 404.467 2.392 0 40 HEAB COc1ccc(-n2ncc3c2N(CC(=O)N2CCCC[C@@H]2C)C(=O)N2CCN=C32)cc1 72347799 PKRJICDIDWKRGI-HNNXBMFYSA-N 422.489 2.284 0 40 HEAB Cc1ccc(N2C[C@H](C(=O)Nc3cn(C)cc(Br)c3=O)CC2=O)cc1 95467891 DGNDVAXZUSSHDU-GFCCVEGCSA-N 404.264 2.448 0 40 HEAB Cn1cc(-c2nc([C@H]3CCCCCN3C(=O)CNC(=O)c3ccccc3)no2)cn1 96001882 NOMBFCUBNMZOKY-QGZVFWFLSA-N 408.462 2.344 0 40 HEAB COCC(=O)N1CCCc2ccc(NS(=O)(=O)CCOc3ccccc3)cc21 96025623 ZRQHFTFNSJNBBU-UHFFFAOYSA-N 404.488 2.433 0 40 HEAB CCN1CC[C@@]2(CN(Cc3cccnc3)CC23CCN(C(=O)NC(C)C)CC3)C1=O 96144406 XQKWPFTYOIXGFX-HSZRJFAPSA-N 413.566 2.336 0 40 HEAB O=C(C[C@@H]1CC2(CCNCC2)Oc2ccccc21)N1CCC(N2CCOCC2)CC1 96156847 NAXVLIZTMGWUKP-LJQANCHMSA-N 413.562 2.388 0 40 HEAB CN1CC(=O)N(c2cccc(F)c2)C[C@@]12CCN(S(=O)(=O)c1ccccc1F)C2 96237990 RYJKTTUGLVONSD-FQEVSTJZSA-N 421.469 2.077 0 40 HEAB C[C@H](OC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(=O)Nc1ccc(F)cc1Cl 102768487 JLHKZZPYKXCGSJ-WCFLWFBJSA-N 408.813 2.301 0 40 HEAB C[C@H](Oc1nn(-c2ccccc2)cc1Cl)C(=O)N1CCN(c2ncccn2)CC1 227152293 VDHRSQAGMGADHQ-HNNXBMFYSA-N 412.881 2.432 0 40 HEAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccco1)N1CCSCC1 253404267 QWMPHLBSPWAUBK-INIZCTEOSA-N 407.923 2.456 0 40 HEAB CN1C(=O)C2(CCN(C(=O)CCCn3cccn3)CC2)C[C@@H](O)[C@@H]1c1ccccc1 257253435 JYYAPHSWEIVQLQ-CTNGQTDRSA-N 410.518 2.236 0 40 HEAB CCO[C@@H]1C=C[C@H](OC(=O)c2ccccc2)[C@H](O)[C@@]1(O)COC(=O)c1ccccc1 257529705 RDUAKQUSLVHHOC-FAKFISEUSA-N 412.438 2.136 0 40 HEAB biogenic,in-vitro COc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)CCC4=O)c3)CC2=O)c1 408637919 AVLNSAWQSJFFHG-AWEZNQCLSA-N 408.410 2.307 0 40 HEAB Cc1c(NC(=O)[C@H](C)Nc2ccc3c(c2)C(=O)NCC3)c(=O)n(-c2ccccc2)n1C 605007660 GRGGGQHTFFOSFC-AWEZNQCLSA-N 419.485 2.209 0 40 HEAB Cc1cc(F)cc(CN2[C@@H]3CN(Cc4ncccc4C)C[C@@H]3OCCS2(=O)=O)c1 1534645858 MNBOLSRGMWBSSZ-RTWAWAEBSA-N 419.522 2.253 0 40 HEAB Cc1cc(OC[C@@]2(O)CCCN(CC(=O)N=c3ccn(C)[nH]3)CC2)cc(C)c1Cl 2037912745 XTVMILAKYCNFCR-OAQYLSRUSA-N 420.941 2.347 0 40 HEAB COc1ccc(OC)c(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccccc4F)c3n2)c1 4518719 NMGXSOXYDYKRJZ-UHFFFAOYSA-N 409.377 2.031 0 40 HEAB CCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(Cl)c(OC)cc2OC)c1=O 4999920 POWBEKSLFGMLOC-UHFFFAOYSA-N 417.849 2.492 0 40 HEAB COc1ccc(S(=O)(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cc1F 5075755 RVDYOQZMTVQEPY-UHFFFAOYSA-N 400.453 2.175 0 40 HEAB CS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc21 5136872 NKWHIIXTAYCARG-UHFFFAOYSA-N 402.444 2.478 0 40 HEAB Cc1ccc(-n2nc3c(c2NC(=O)C(=O)NC[C@H]2CCCO2)CSC3)c(C)c1 5437983 TWHFRYVNMKOYQZ-CQSZACIVSA-N 400.504 2.470 0 40 HEAB COc1ccc(CC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1OC 5666583 SUTWNAZYRPBTBV-UHFFFAOYSA-N 418.421 2.026 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C[C@@H]2COc3ccccc3O2)cc1NC(C)=O 7685453 STZRIXKAXKUBKU-CQSZACIVSA-N 406.460 2.114 0 40 HEAB Cc1ccc(S(=O)(=O)CCC(=O)OCCCn2c(=O)[nH]c3ccccc32)cc1 8946050 RDAMCHFPKGWANF-UHFFFAOYSA-N 402.472 2.435 0 40 HEAB CN1CCN(S(=O)(=O)c2ccc(N(C)CCOc3ccc(Cl)cc3)nc2)CC1 8988269 NAWRAKSRHAXFIW-UHFFFAOYSA-N 424.954 2.186 0 40 HEAB CC1(C)CC(NC(=O)CC[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)CC(C)(C)N1 8991777 HRBQZTIFLYMVSB-KRWDZBQOSA-N 400.523 2.313 0 40 HEAB CCc1ccc(S(=O)(=O)NC[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)s1 9037541 CMLIPMANJFWRFD-LBPRGKRZSA-N 408.501 2.371 0 40 HEAB Cc1cc2ccccc2n1CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 9221392 MFFHLXHDNRKZJS-QFIPXVFZSA-N 419.481 2.461 0 40 HEAB CSCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(F)cc1 9337104 PERDGNZOSRFZOA-INIZCTEOSA-N 421.519 2.302 0 40 HEAB Nc1nc(CN2C(=O)N[C@H](CCc3ccccc3)C2=O)nc(Nc2ccc(F)cc2)n1 9533154 UDUJXXVEYTVDDB-MRXNPFEDSA-N 421.436 2.390 0 40 HEAB COc1cccc(NC(=O)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)c1 11562083 BLWAUEUABVUXAI-UHFFFAOYSA-N 408.480 2.229 0 40 HEAB O=C(COC[C@H]1CCCCO1)N1CCC[C@H](c2cc(C(F)F)n3ncnc3n2)C1 12407025 YPPNKVMJIQSZFH-UONOGXRCSA-N 409.437 2.354 0 40 HEAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(Cl)cc1 12536938 KJYXPPPSAUBDJP-IBGZPJMESA-N 415.877 2.405 0 40 HEAB NC(=O)c1ccc(N2CCCCC2)c(NC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)c1 12539235 NUPUWWATVIOOQI-MRXNPFEDSA-N 410.474 2.356 0 40 HEAB Cc1ccc(N2C(=O)N(CC(=O)NCc3nc4ccccc4n3C)C(=O)[C@@H]2C)cc1 12580969 DTSVKXKINXUZFU-HNNXBMFYSA-N 405.458 2.355 0 40 HEAB Cc1cs/c(=N\CC(=O)NCc2ccccc2)n1CC(=O)NCc1ccccc1 12603551 QEKSGTYCLIIJFU-LVWGJNHUSA-N 408.527 2.392 0 40 HEAB C[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@@H](c1ccccc1)c1nccn1C 12740970 HBEMKLJCHAXGGX-KDOFPFPSSA-N 416.478 2.132 0 40 HEAB O=C(COC(=O)c1cc(Br)ccc1O)Nc1ccc2[nH]c(=O)[nH]c2c1 12786908 FAYGETUARZMOCW-UHFFFAOYSA-N 406.192 2.120 0 40 HEAB Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)c(C)c1 13038633 FHBNUZQYGDVJKK-UHFFFAOYSA-N 407.580 2.321 0 40 HEAB CC(C)NS(=O)(=O)Cc1ccccc1CNS(=O)(=O)c1ccccc1F 14245306 APZUOIYAMMJPPA-UHFFFAOYSA-N 400.497 2.132 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CCN1C(=O)NC3(CCCCC3)C1=O)CC2 15725179 JLPZPPDLKVXSNE-UHFFFAOYSA-N 415.490 2.233 0 40 HEAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H]([C@@H]1CCCN(C(=O)CN3CCOCC3)C1)N2 19127901 TZNPKETXTHZKDS-OWCLPIDISA-N 415.460 2.050 0 40 HEAB CC(C)CN1C[C@H](C(=O)N2CCN([C@@H](c3ccccc3)c3nccn3C)CC2)CC1=O 19447106 KNNPJBRAHLNWAM-IRLDBZIGSA-N 423.561 2.158 0 40 HEAB C[C@H](C(=O)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)C2CC2)C3)C1)c1ccccc1 19459016 BZFKXNNQOZKOFD-YJBOKZPZSA-N 420.513 2.184 0 40 HEAB CC1(C)NC(=O)N(Cc2ccc(NC(=O)c3ccc(Cn4cncn4)cc3)cc2)C1=O 19460186 OFUFWAAXKBKEPI-UHFFFAOYSA-N 418.457 2.409 0 40 HEAB Cn1c(O)nc(C(=O)NC[C@@H](c2ccccc2Cl)N2CCCCCC2)cc1=O 19714474 LUKOIYFOGYATHO-KRWDZBQOSA-N 404.898 2.486 0 40 HEAB Cc1nonc1CN(C)S(=O)(=O)c1ccc2c(c1)[C@H](NC(=O)C1CCCC1)CC2 19749558 WBKYADIIHQLOPY-GOSISDBHSA-N 418.519 2.492 0 40 HEAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)NCCC1=CCCCC1 21010658 VHIVRDSHBWRIDZ-MRXNPFEDSA-N 401.554 2.028 0 40 HEAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)NCc2ccccc2OC)c1 22230141 FYLJDLHPGSHBAQ-GOSISDBHSA-N 418.515 2.482 0 40 HEAB O=C(Cn1c2c(c(=O)n(C3CCCCC3)c1=O)CCC2)Nc1ccc2[nH]c(=O)oc2c1 23216207 WQSPAVCINCYOKU-UHFFFAOYSA-N 424.457 2.077 0 40 HEAB Nc1nc(CN2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)nc2ccccc12 25107512 ALOQERKWLMIVRK-UHFFFAOYSA-N 406.446 2.290 0 40 HEAB COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)N(C)C)cc2)cc1OC 28208307 OXXHJVJPPPHCCL-UHFFFAOYSA-N 420.531 2.246 0 40 HEAB COc1ccc(CN2CCCN(C(=O)c3cccnc3N3CCOCC3)CC2)cc1 29101128 QGHZOWDBZSXCAI-UHFFFAOYSA-N 410.518 2.275 0 40 HEAB Cc1ccc(Cn2ncc3c2N=C(O)C[C@]32C(=O)N(CC(N)=O)c3ccccc32)cc1 32102166 RHEYLZPIZPITPP-HSZRJFAPSA-N 415.453 2.350 0 40 HEAB Cc1cc(S(N)(=O)=O)cc(NC(=O)[C@@H](C)NC(=O)c2ccccc2Cl)c1C 32716944 KEBHKKLXKYNZKL-GFCCVEGCSA-N 409.895 2.361 0 40 HEAB O=CN1CCN([C@@H](C(=O)O)c2cn(Cc3ccccc3)c3ccc(C(=O)O)cc23)CC1 36357489 DBNWNJUUXRFVCY-OAQYLSRUSA-N 421.453 2.288 0 40 HEAB COCCOc1ccc(S(=O)(=O)NCCCN(C)C(=O)OC(C)(C)C)cc1 36395313 ZJCVJHGTBYKAMA-UHFFFAOYSA-N 402.513 2.247 0 40 HEAB COc1cccc(COCC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)c1 40131015 ODTOSFJBSOGETP-INIZCTEOSA-N 409.529 2.489 0 40 HEAB COc1cccc(NC(=O)[C@H]2CC(O)=Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)c1 49551505 XMTHDZJNRCIAKG-INIZCTEOSA-N 420.425 2.308 0 40 HEAB Cc1cc(C)n(-c2cc(N3CCC[C@H](C(=O)N=c4[nH]c5ccccc5[nH]4)C3)ncn2)n1 70656074 DQMBAJKXEGTYRP-INIZCTEOSA-N 416.489 2.432 0 40 HEAB CC(=O)N[C@@H]1Cc2ccc(S(=O)(=O)NCCC3CCN(C(C)C)CC3)cc2C1 72345773 OXCTXXUGZFBRFM-HXUWFJFHSA-N 407.580 2.079 0 40 HEAB CN(C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1)[C@@H]1CCC[C@H]1S(C)(=O)=O 78879516 PGMCTRASRLTYTJ-HZPDHXFCSA-N 402.557 2.448 0 40 HEAB CCS(=O)(=O)N1CCC2(CC1)C[C@H](CC(=O)N1CCN(C)CC1)c1ccccc12 96242257 IJSUVVSGLOXYJD-SFHVURJKSA-N 419.591 2.021 0 40 HEAB O=C(Cn1nc2c(cc1=O)CCCC2)N1CCN(Cc2ccccc2Cl)CC1 96344576 RXPHEIFDKHMOBY-UHFFFAOYSA-N 400.910 2.120 0 40 HEAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cccc(C)c4C)[C@@H]3C2=O)cc1 100036856 IYUFIHGJRTZFMW-OALUTQOASA-N 407.430 2.244 0 40 HEAB COC(=O)c1ccc(N2CCCC2)c(NC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 102714435 ANIQLZPKZPAYEH-IYBDPMFKSA-N 413.474 2.187 0 40 HEAB C[C@@H]1CCCN(c2nnc(S[C@H](C)C(=O)N3CCNC3=O)n2Cc2ccco2)C1 104649640 NWOQARCEZPCKCV-ZIAGYGMSSA-N 418.523 2.188 0 40 HEAB Cc1c(Cl)cccc1N(CCCC(=O)NC1CCN(C)CC1)S(C)(=O)=O 113966166 ZSOKWQTYVZWXPP-UHFFFAOYSA-N 401.960 2.405 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCOc3ccccc3)C2)cc1 224215321 SKQQSIKHMJQTQT-QGZVFWFLSA-N 418.515 2.291 0 40 HEAB O=C(c1ccccc1C(F)(F)F)N1CCN(c2cc(N3CCOCC3)cnn2)CC1 224318532 HVVJICLTZSWMAO-UHFFFAOYSA-N 421.423 2.294 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCCN1CCCC1 224319125 UUPNCNNNNSWXOW-UHFFFAOYSA-N 423.579 2.014 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)NCCCn1ccnc1 225210765 JVBWPWMPEJLUCU-UHFFFAOYSA-N 423.564 2.053 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)s1 225593213 GGWQCOINZAWQED-UHFFFAOYSA-N 423.520 2.314 0 40 HEAB COc1ccccc1[C@H](C)NC(=O)[C@H]1CCN(S(C)(=O)=O)c2ccccc2O1 260796053 RHNUGZMLHNBJQR-IFXJQAMLSA-N 404.488 2.490 0 40 HEAB CCN(Cc1ccc(C(=O)N2CCN(C[C@H]3CN(C)CCO3)C[C@H]2C)cc1)C(C)C 599032317 JGSUAXAXAIFYOR-NFBKMPQASA-N 416.610 2.394 0 40 HEAB O=C(Nc1ccc(F)cc1F)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cnc3ccccc32)[C@H]1O 952844810 KTYZKHIROMQOPR-IEWDOMPSSA-N 416.384 2.162 0 40 HEAB biogenic,in-vitro COCC(=O)N1CC[C@H]2CC(=O)Nc3ccc(-c4cnn(C)c4)cc3OCC[C@H]2C1 1534646691 OPMFCTYDLLDFLI-IRXDYDNUSA-N 412.490 2.309 0 40 HEAB COc1ccc(CN2CCN(C(C)=O)C[C@H](Cc3cn4ccnc4cn3)C2)cc1OC 2037838309 CKSGVOGCQKSVCW-LJQANCHMSA-N 423.517 2.270 0 40 HEAB COc1ccc(C(=O)Nc2ccn(CCOC(=O)c3ccc(OC)cc3)c(=O)n2)cc1 1625230 HCTYRQRRBLEZGL-UHFFFAOYSA-N 423.425 2.370 0 40 HEAB COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)Cc1ccc(OC)c(OC)c1 5076003 MKKGSXLZZYSVNV-UHFFFAOYSA-N 420.487 2.434 0 40 HEAB CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)OC)c1ccc(OC)cc1 5718944 WNZAOHOGWRHQFC-UHFFFAOYSA-N 406.460 2.277 0 40 HEAB CS(=O)(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1 6607685 SKOQHXYJHNFGIY-UHFFFAOYSA-N 408.501 2.127 0 40 HEAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CCN(c2ncccn2)CC1 7692157 VXKDGEPTJIFXDE-UHFFFAOYSA-N 421.530 2.376 0 40 HEAB Cc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1 7728551 OXBRMSUDINAWPI-OAHLLOKOSA-N 418.471 2.403 0 40 HEAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1ccc2c(c1)OCO2 7810625 STDPFRWLZATLAO-UHFFFAOYSA-N 411.414 2.331 0 40 HEAB CC[C@@H](C)N(C(=O)CSc1nnc(C2CC2)n1C1CC1)[C@H]1CCS(=O)(=O)C1 7904064 SMCJTQDMDOZCSM-DOMZBBRYSA-N 412.581 2.397 0 40 HEAB COc1ccc(CNC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)cc1OC 8134169 GFQWMYQZIFPASU-ZDUSSCGKSA-N 404.488 2.344 0 40 HEAB O=C(CCN1C(=O)S/C(=C\c2ccco2)C1=O)N[C@H](CO)Cc1ccccc1 8517262 REJFSCVELCYEAF-ZKMNFCBKSA-N 400.456 2.426 0 40 HEAB COc1ccc(C2=NN(C(=O)CN3CCCC[C@@H]3C(N)=O)[C@H](c3ccco3)C2)cc1 8707306 CRLSNSVIRVVLNU-MOPGFXCFSA-N 410.474 2.306 0 40 HEAB CCCn1c(SCC(=O)Nc2ccccc2C(=O)NCc2ccco2)n[nH]c1=O 8746065 OUNYGKQYMCCENO-UHFFFAOYSA-N 415.475 2.235 0 40 HEAB COc1cc(C(=O)O[C@@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1OCC(N)=O 10906198 HIKGYGOAOLDZQP-ZDUSSCGKSA-N 416.430 2.135 0 40 HEAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)N1CCc2ccccc21 11904771 CNUUYPINDDOBQW-UHFFFAOYSA-N 420.512 2.121 0 40 HEAB Cc1sc(-n2cccc2)c(C(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)c1C 12798966 QNBSJHXUFGHGNE-UHFFFAOYSA-N 422.576 2.254 0 40 HEAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(-c2nnnn2C)c1 14517940 CTBXCBXYYNUDNN-LJQANCHMSA-N 403.446 2.044 0 40 HEAB COc1ccccc1C1=NS(=O)(=O)N(C)C(C(=O)Nc2cccc(C(C)=O)c2)=C1 15860890 DFSKKELUSWTTII-UHFFFAOYSA-N 413.455 2.400 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21 18203262 JULGORLYEHTYSM-UHFFFAOYSA-N 417.469 2.199 0 40 HEAB COCCCN([C@H](C)c1ccccn1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2 19459542 OXQACJHBTLJGPZ-CQSZACIVSA-N 405.476 2.201 0 40 HEAB COc1ccc(OC)c(CN2CCN(C(=O)[C@H]3Cc4ccccc4C(=O)O3)CC2)c1 23150142 JQVXVIRCFAVGIV-OAQYLSRUSA-N 410.470 2.130 0 40 HEAB O=C([C@H]1CC(=O)N(c2ccccc2F)C1)N1CCN(CCOc2ccccc2)CC1 23641944 QTGWPACQAXJALT-SFHVURJKSA-N 411.477 2.402 0 40 HEAB O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 23762589 WXCCJYXNZJUXTL-UHFFFAOYSA-N 418.497 2.135 0 40 HEAB COc1cc(C(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc(Cl)c1OCC(N)=O 32879118 SAPBBSOSNKXHNB-UHFFFAOYSA-N 420.805 2.396 0 40 HEAB COc1ccc(S(=O)(=O)NCCCN2CCN(C)C[C@H]2c2ccccc2)cc1 36389856 HHGXUKYMSBKWQY-NRFANRHFSA-N 403.548 2.352 0 40 HEAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)NC[C@H]2CCCO2)C1=O 36875968 CMEMUDVGBTUQEI-DIFFPNOSSA-N 400.262 2.056 0 40 HEAB C[C@H](C(=O)Nc1ccc(F)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 37208928 OTBBAWCXHJFKHR-MRXNPFEDSA-N 405.495 2.300 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C)ccc2O1 38834622 USAPBGMMMAONRH-SFHVURJKSA-N 418.471 2.337 0 40 HEAB CCN1CCN(c2ncc3c(=O)n(CCc4ccc(OC)c(OC)c4)ccc3n2)CC1 39404019 WSIRHNCOOBQWIY-UHFFFAOYSA-N 423.517 2.193 0 40 HEAB Cn1ccnc1COc1ccc(C(=O)NCc2cccnc2N2CCOCC2)cc1 40153800 RTNKNKRNWSROMV-UHFFFAOYSA-N 407.474 2.161 0 40 HEAB COc1ccc(C)cc1NC(=O)Cn1cnc2c(nnn2Cc2cccc(F)c2)c1=O 44837223 KMIICTUGAQBQFR-UHFFFAOYSA-N 422.420 2.131 0 40 HEAB O=C(c1cccc(CN2CCOCC2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 44946831 JZFDXDGMGISIMD-UHFFFAOYSA-N 423.513 2.206 0 40 HEAB O=C(Cn1cnc(-c2cccs2)cc1=O)NCCOc1ccc(-c2ccco2)nn1 49028342 AEOURHZAHBDKCA-UHFFFAOYSA-N 423.454 2.217 0 40 HEAB CCCn1c(=O)c2ccccc2n(CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)c1=O 57525765 KDQLCGSZPJQUKX-UHFFFAOYSA-N 423.425 2.143 0 40 HEAB CCN(CC)S(=O)(=O)NC(=O)CSc1nnc(-c2cccc(C)c2)n1CC 65536010 YUDCMPQVONVVAG-UHFFFAOYSA-N 411.553 2.068 0 40 HEAB CCOc1ccc(-n2ccn(CC(=O)Nc3ccc(N(C)C)cc3)c(=O)c2=O)cc1 67255910 NMGIBIHYLKJHKD-UHFFFAOYSA-N 408.458 2.103 0 40 HEAB CSCC[C@@H](NC(=O)Cn1nc(-c2ccc3ccccc3c2)ccc1=O)C(=O)O 71334934 SQNLDTRSHVMWHY-GOSISDBHSA-N 411.483 2.386 0 40 HEAB C[C@@H](NC(=O)c1ccncc1)C(=O)N1Cc2ccccc2O[C@@]2(CCCN(C)CC2)C1 72395007 XHUQMBACQWEGIC-HOYKHHGWSA-N 422.529 2.476 0 40 HEAB COCCn1nc([C@@H]2CCCN(C(=O)c3ccc(OC)cc3)C2)n(C2CC2)c1=O 77150348 UFHJTJRTANNQGF-MRXNPFEDSA-N 400.479 2.055 0 40 HEAB COc1ccccc1OCC(=O)Nc1nc(S(=O)(=O)c2ccccc2)ns1 80345968 ZGWIIVOYRYEMGG-UHFFFAOYSA-N 405.457 2.397 0 40 HEAB COCCCS(=O)(=O)NCC(=O)N[C@H](c1ccccc1)c1ccc(C)c(C)c1 89643192 DXVYDAWVWLUCMW-OAQYLSRUSA-N 404.532 2.465 0 40 HEAB CCc1ccc(-c2nn3c(nc2=O)-c2ccccc2N2C(=O)CC[C@]23C(=O)O)cc1 95469560 MQIWIRGCLOPCFU-QFIPXVFZSA-N 402.410 2.413 0 40 HEAB O=C(NCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccc(Br)cc1 100635816 UWCKIRXKWIAGIF-GVARAGBVSA-N 404.264 2.378 0 40 HEAB aggregator CCOc1ccc([C@H](C)NS(=O)(=O)c2nnc(NC(C)=O)s2)cc1OCC 223853072 YFVYJOIXGARISY-JTQLQIEISA-N 414.509 2.333 0 40 HEAB CCc1ccc(OCCNC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1 224342270 HTVWNOBWWLLCLM-UHFFFAOYSA-N 423.510 2.196 0 40 HEAB CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C1 224587574 RITLBDCDIWDBMI-LLVKDONJSA-N 400.913 2.469 0 40 HEAB O=S(=O)(NC[C@@H](O)c1ccc2c(c1)OCCO2)c1ccc(OC(F)(F)F)cc1 245053568 PAJHCSAZWGBHRW-CQSZACIVSA-N 419.377 2.368 0 40 HEAB Cc1nonc1CNC(=O)[C@]1(C)CCCN(C(=O)c2n[nH]c3c2CCCCCC3)C1 257324617 WPLXAIPGIXDTNO-OAQYLSRUSA-N 414.510 2.319 0 40 HEAB CC[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccccc1F)S(C)(=O)=O 260892828 DVYOYYPHRVMMGS-GOEBONIOSA-N 422.478 2.327 0 40 HEAB COCCN1C[C@]2(CCN(Cc3ccccc3F)C2)Oc2ccccc2S1(=O)=O 306135779 PALKNDBOZIARIY-OAQYLSRUSA-N 420.506 2.500 0 40 HEAB CN(Cc1ccccn1)C(=O)C[C@H]1CN(C(=O)c2cccc(O)c2)Cc2ccnn21 585095760 IUKZPAUUYKJEMS-IBGZPJMESA-N 405.458 2.230 0 40 HEAB Cc1cc2c(cc1S(=O)(=O)NC(=O)c1cccc3ncccc13)O[C@H](C)C(=O)N2 585274100 VYIVDGXINBQMCE-GFCCVEGCSA-N 411.439 2.381 0 40 HEAB CC[C@H]1Oc2ccc(S(=O)(=O)NC(=O)c3ccc4ccccc4n3)cc2NC1=O 585282063 XBTLGLJMYOPKHX-QGZVFWFLSA-N 411.439 2.463 0 40 HEAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)N3CC(O)C3)c2C1 643575007 AVBGHIJOHRRNDW-UHFFFAOYSA-N 417.550 2.030 0 40 HEAB Cc1ccc(S(=O)(=O)CC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1 3402411 ZUFGGLKYIKENNA-UHFFFAOYSA-N 424.525 2.421 0 40 HEAB COc1cc([C@H]2N[C@H](C(=O)O)CS2)ccc1OC(=O)c1ccc2c(c1)OCO2 4554640 GMVHVIPCXLCLQP-SJCJKPOMSA-N 403.412 2.431 0 40 HEAB CCOC(=O)C1=C(CSc2ncnn2C)NC(=O)N[C@H]1c1ccc(C)cc1C 5018391 VUTLESILHRKHQV-INIZCTEOSA-N 401.492 2.395 0 40 HEAB COC(=O)c1ccc(NC(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 5201732 WQSGXVLYVBNQIK-OAHLLOKOSA-N 411.414 2.171 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccco2)c1 5844724 HDCPGJGCZXZPRQ-UHFFFAOYSA-N 407.492 2.399 0 40 HEAB Cc1ccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)cc1 6818028 ROHXJQMONYWBKM-UHFFFAOYSA-N 410.521 2.429 0 40 HEAB O=C1CCCN1c1cccc(OCc2cccc(S(=O)(=O)N3CCOCC3)c2)c1 7064589 PMJNAKOHSHKZLF-UHFFFAOYSA-N 416.499 2.413 0 40 HEAB O=C(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 7542896 WPSSAWKSQLPSLO-UHFFFAOYSA-N 414.483 2.051 0 40 HEAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1ccccc1 8038314 CYPKOCFPOOXDNI-CQSZACIVSA-N 415.833 2.015 0 40 HEAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CCCN1C(=O)NC2(CCCC2)C1=O 8349842 MUJZKMDOBRAOSW-MRXNPFEDSA-N 424.505 2.432 0 40 HEAB O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCc1ccncc1 8764764 UDJMCAJMRNPFQK-IBGZPJMESA-N 405.458 2.122 0 40 HEAB biogenic O=C(CS(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NC[C@H]1CCCO1 9355819 QVJFTTBTQZQKGA-OAHLLOKOSA-N 402.472 2.008 0 40 HEAB CCOC(=O)c1c(NC(=O)OC)sc2c1CN(C(=O)OC)N(C(=O)OC)C2 9356626 LBWYUQUYBWZSLN-UHFFFAOYSA-N 401.397 2.169 0 40 HEAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CCSC)CC3)cc21 9469693 UHAIWEXDWCXFQY-UHFFFAOYSA-N 421.494 2.260 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2F)n2nnnc2N1 10232176 VRZKCCIAWOHKGY-MRXNPFEDSA-N 424.348 2.045 0 40 HEAB COc1ccc(-n2ccnc2SCc2nc3ccccc3c(=O)n2CC(N)=O)cc1 11395354 PLNROVOMJPBZPY-UHFFFAOYSA-N 421.482 2.368 0 40 HEAB C[C@@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)N[C@H](C)c1ccccc1 11669037 CNFGEIPSNQUQDT-AHCXZYCDSA-N 400.475 2.361 0 40 HEAB CC(=O)N[C@H](c1nccs1)C1CCN(C(=O)C[C@H]2NC(=O)c3ccccc32)CC1 12365754 CBNQZKKGGILTFI-MJGOQNOKSA-N 412.515 2.434 0 40 HEAB COC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1 13672929 VENMXGCFRLSVJH-UHFFFAOYSA-N 408.520 2.195 0 40 HEAB CCOC(=O)C1=C(Cn2nnc(-c3ccccc3)n2)NC(=O)N[C@H]1c1ccccc1 14129595 XRKCHIBESCQPGZ-SFHVURJKSA-N 404.430 2.211 0 40 HEAB CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)N1C[C@H](C)O[C@H](C)C1 14186203 IGWYROCOYDHIOF-LVEJAMMSSA-N 404.507 2.399 0 40 HEAB Cc1nc([C@H](Cc2c[nH]c3ccccc23)NC(=O)COc2ccccn2)cc(=O)[nH]1 19240981 MDFGKAHGGNYIBS-SFHVURJKSA-N 403.442 2.434 0 40 HEAB O=C(CN1CCc2ccccc2C1)N1CCO[C@H](c2nc(-c3ccncc3)no2)C1 19375376 RZDDQFJINFEJMJ-IBGZPJMESA-N 405.458 2.090 0 40 HEAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@H]1c1nnc(-c2ccccn2)o1 19403409 DZWFRJQJTHFFBW-HNNXBMFYSA-N 414.443 2.429 0 40 HEAB CC(C)c1nc2cc(NC(=O)Cn3c(=O)c4ccccc4n(C)c3=O)ccc2n1C 19453809 MWMRFFNHORAUJS-UHFFFAOYSA-N 405.458 2.349 0 40 HEAB COc1ccc(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@H]2C(C)=O)cc1 20161619 JEZWCRRHSVSZFM-ONZXKWKOSA-N 420.490 2.284 0 40 HEAB COc1ccc(NC(=O)Cn2ccn(-c3cccc(Cl)c3)c(=O)c2=O)cc1OC 20488863 DZTQTVOKSDBMPX-UHFFFAOYSA-N 415.833 2.309 0 40 HEAB O=C1NC(c2ccccc2)=N[C@]1(NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F 22133962 OEUYPWCXHNYNEO-OAHLLOKOSA-N 417.796 2.454 0 40 HEAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccnn1C1CCCC1 22774550 JDZRVULKHUEGNK-UHFFFAOYSA-N 411.506 2.483 0 40 HEAB CC(C)c1ccc(-c2noc(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)n2)cc1 23290272 VPCUORSUMWYPJZ-GOSISDBHSA-N 404.536 2.165 0 40 HEAB O=C1CCCN1Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 23805094 KAIXYVOBORXYEW-UHFFFAOYSA-N 421.497 2.496 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(F)cc1)c1cccc(Cl)c1 30481298 AJTLGNUHTSRDHG-UHFFFAOYSA-N 400.859 2.440 0 40 HEAB O=C([C@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1)N1CCCC1 35361589 DBHJCSFBDSRAOC-IBGZPJMESA-N 419.572 2.418 0 40 HEAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN([C@@H](C)C(=O)NC3CC3)CC2)c(C)c1C 35770667 YDNPOJOICKDEGN-SFHVURJKSA-N 407.580 2.202 0 40 HEAB Cc1cc(C)n(-c2ccc(CNC(=O)Nc3ccc(N4CCNC(=O)C4)cc3)cn2)n1 40145511 AHQUOJGRWAHCIA-UHFFFAOYSA-N 419.489 2.142 0 40 HEAB CCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)Nc1nnc(COC)s1 40287208 NBAKPAPISOWNEC-LJQANCHMSA-N 415.475 2.012 0 40 HEAB CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NC(c2ccccc2)c2ccccc2)C1 44842565 OYZZFSKZMJAJNT-IBGZPJMESA-N 401.532 2.411 0 40 HEAB Cc1ccc(N2N=C(C(=O)NC[C@H](c3ccco3)N3CCCCC3)NCC2=O)cc1 58167742 POODIPDNANDYKW-GOSISDBHSA-N 409.490 2.181 0 40 HEAB COc1ccc(OC)c([C@H](O)CNC(=O)[C@H]2CCCN(C(=O)NC3CCCC3)C2)c1 72311862 GFAHCYQVUJSHCL-HNAYVOBHSA-N 419.522 2.218 0 40 HEAB COc1ccc([C@H]2CC(=O)Oc3ccc4c(C)cc(=O)oc4c32)cc1OCC(N)=O 96221305 UIJDTEJBFYNTIE-CQSZACIVSA-N 409.394 2.415 0 40 HEAB biogenic COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4CCCC[C@H]4C)nc(=O)c32)cc1 139089525 KCEQKQMJBKZOIP-IUODEOHRSA-N 411.462 2.222 0 40 HEAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)cc1 216468467 JVYAGWRTCBCISD-AWEZNQCLSA-N 422.503 2.356 0 40 HEAB Cc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1 223533347 HKDKRTYGYZFAHS-UHFFFAOYSA-N 418.500 2.456 0 40 HEAB COc1ccccc1N(CC(=O)NCCOc1cccc(C)c1C)S(C)(=O)=O 223916990 BRVQNGYLPISHJK-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB CN(CCCNC(=O)CN(Cc1ccccc1F)S(C)(=O)=O)c1ccccc1 225211273 BBIDROXQMDHLQB-UHFFFAOYSA-N 407.511 2.230 0 40 HEAB O=C(NC[C@H]1CCCO1)c1ccc(N2C(=O)CS[C@]23C(=O)Nc2ccccc23)cc1 226758256 WBPRIHIFCMSCBK-OPAMFIHVSA-N 423.494 2.480 0 40 HEAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1)C(N)=O 245285349 WPEQCBSGGJQIAJ-AGKSTNPPSA-N 408.520 2.307 0 40 HEAB C[C@@]12CC[C@@H](C[C@@H]1C(=O)NCCN1CCCCC1)[C@@]1(C2)NC(=O)c2cccnc2N1 253595712 HRJRKHBJKIHOJX-XXXPQLKYSA-N 411.550 2.362 0 40 HEAB O=C(O)c1ccc(=O)n([C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2N2CCCCC2)c1 257324753 WQAAROQWQXJUGG-QCFAMHMHSA-N 416.449 2.293 0 40 HEAB CCn1c(CCCC(=O)N[C@@H]2CCC[C@@H](N3CCOCC3)[C@@H]2O)nc2ccccc21 257325517 WTGRMGLSTPSITN-KKLQWCBXSA-N 414.550 2.109 0 40 HEAB O=C(O)COc1ccccc1/C=C1\SC(=O)N(CC(=O)NCc2ccco2)C1=O 409210209 JBHHNXQWLVXTJQ-NVNXTCNLSA-N 416.411 2.096 0 40 HEAB O=C1CCc2cc(Cl)c(S(=O)(=O)N3CCN(c4ccccn4)CC3)cc2N1 642331305 KXAJHGCIHAQISP-UHFFFAOYSA-N 406.895 2.131 0 40 HEAB COc1ccccc1CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 920874 KQQVHWVRFNAVGJ-UHFFFAOYSA-N 424.544 2.348 0 40 HEAB Cc1coc2cc3oc(=O)c(CCC(=O)N[C@H]4CCS(=O)(=O)C4)c(C)c3cc12 4046399 YDPSBVMBGBNWIO-ZDUSSCGKSA-N 403.456 2.392 0 40 HEAB biogenic CCOC(=O)C1=C(COC(=O)CCC(=O)c2cc(C)sc2C)NC(=O)N[C@@H]1C 4883527 QAKDSMSSCUWYGQ-LLVKDONJSA-N 408.476 2.390 0 40 HEAB O=C(C[S@@](=O)CC(=O)Nc1ccc2c(c1)OCCO2)Nc1ccc(Cl)cc1 4907054 BDJMJVCPNODRHT-MHZLTWQESA-N 408.863 2.437 0 40 HEAB O=C(COc1cccc(F)c1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 6317169 BZAAIFOPRGYCKS-UHFFFAOYSA-N 402.407 2.434 0 40 HEAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)NCc2ccco2)cc1 7939708 GUARXXRRSOUYTQ-UHFFFAOYSA-N 402.403 2.035 0 40 HEAB COc1ccc(-c2noc(CN(C)C(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)n2)cc1 9059481 JFRUJIKMLNZNKO-CALCHBBNSA-N 424.457 2.045 0 40 HEAB Cc1cc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2ccccc2)[nH]n1 9405181 HILXXJFWTTYQIS-UHFFFAOYSA-N 421.486 2.192 0 40 HEAB O=C(CN1CSCC1=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 9856328 INEOHQGTFMPIDU-UHFFFAOYSA-N 404.517 2.118 0 40 HEAB COC(=O)c1cc(C(=O)OC)cc(-n2ccc3nc(C)c(C(=O)OC)cc3c2=O)c1 12390808 KJIYVESEDPRMRH-UHFFFAOYSA-N 410.382 2.054 0 40 HEAB O=C(NCCNC(=O)c1nc(-c2ccc(Br)o2)no1)c1ccc(F)cc1 12429031 XIAYJLKZXLENPR-UHFFFAOYSA-N 423.198 2.391 0 40 HEAB CNC(=O)[C@H]1CN(CC(=O)Nc2cc(OC)c(Cl)cc2OC)c2ccccc2O1 12735520 BOJQUSVIAXCABH-GOSISDBHSA-N 419.865 2.309 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)CC1 14135103 OFFGTJLGHFVVQV-QGZVFWFLSA-N 418.515 2.206 0 40 HEAB CCCn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1=O 14239995 CLGDJIUUZNCCEP-UHFFFAOYSA-N 404.492 2.080 0 40 HEAB COc1ccc([C@H](O)[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(CO)c1OC 14612462 BHLLOBXLOWXZDQ-MOPGFXCFSA-N 417.458 2.196 0 40 HEAB biogenic,in-vitro CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 15956638 ZDADBIPRYSLBQP-SUWCGCSTSA-N 407.495 2.365 0 40 HEAB biogenic CN1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)c2cnccn2)CC1 19587623 FSKVRIBFKQRMMP-OXJNMPFZSA-N 411.481 2.427 0 40 HEAB O=C(CN1CCOCC1)N1CC[C@H](c2ccc3c(NCc4ccccc4)n[nH]c3n2)C1 19704983 MAWNZEUUHRDZJH-SFHVURJKSA-N 420.517 2.218 0 40 HEAB CNc1nc([C@H]2CCCN(C(=O)c3cc(C4CC4)on3)C2)nc2c1CN(C(C)=O)CC2 19710583 WRCCSHYPFXUPKT-HNNXBMFYSA-N 424.505 2.308 0 40 HEAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@@H]1c1ccc(O)c(OC)c1 19818154 FUBZXRVJNCWFDC-VQTJNVASSA-N 423.469 2.165 0 40 HEAB CNC(=O)NC(=O)CSc1nnc(CN2CCC(C)CC2)n1-c1ccccc1 19897552 NJKACFQVHPSZQU-UHFFFAOYSA-N 402.524 2.047 0 40 HEAB Clc1ccc([C@H]2N=C3NCN(n4cnnc4)CN3c3nc4ccccc4n32)cc1 20556175 VIRNJAFEEYKVKQ-KRWDZBQOSA-N 405.853 2.161 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCOC)cc1C 22268134 QFGVVWOCWJBFMQ-IBGZPJMESA-N 420.531 2.046 0 40 HEAB CCOC(=O)N1CCN([C@H](c2cccc(OC)c2)c2sc3ncnn3c2O)CC1 22609891 NLRHBTMLRUMJBH-OAHLLOKOSA-N 417.491 2.369 0 40 HEAB COc1ccccc1[C@@H](C)NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22779131 SMZVHDDBFPNRCZ-QGZVFWFLSA-N 411.502 2.419 0 40 HEAB CC[C@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NOCc1ccccc1 25038375 LEJCFFBHTDAOAO-KSSFIOAISA-N 401.488 2.388 0 40 HEAB O=C(c1occc1CS(=O)(=O)c1ccccc1)N1CCN(c2cnccn2)CC1 25343365 LURZPLSLDFRNDJ-UHFFFAOYSA-N 412.471 2.006 0 40 HEAB CC(C)c1ccc(NC(=O)[C@H](C)OC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1 32910498 PBHMXFVUDGRELZ-AWEZNQCLSA-N 417.487 2.178 0 40 HEAB CCSc1nnc(NC(=O)CN2CCN(CC(=O)c3cccs3)CC2)s1 36708337 FJKKIPKFKXHZLT-UHFFFAOYSA-N 411.578 2.151 0 40 HEAB CCCS(=O)(=O)N1CCC[C@H](C(=O)NCc2cccnc2OC2CCCC2)C1 40134105 JEKUAKDKIBKUFT-KRWDZBQOSA-N 409.552 2.471 0 40 HEAB CCCN1CCN(C(=O)CCNC(=O)c2cc(F)ccc2Br)CC1 45610101 YYTNYNSTNFQKCO-UHFFFAOYSA-N 400.292 2.262 0 40 HEAB O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCC[C@H](C(=O)N2CCOCC2)C1 48148895 NXEYMMTVKHDLCI-HNNXBMFYSA-N 400.397 2.225 0 40 HEAB COc1ccccc1CNC(=O)Cn1nc2ccc(-c3ccc(C)c(C)c3)nn2c1=O 49399328 VONJGXHAKLLFDQ-UHFFFAOYSA-N 417.469 2.500 0 40 HEAB O=C(NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1)C(=O)NC1CCCC1 56945123 JXOHVMKHIUMKBM-HXUWFJFHSA-N 410.518 2.318 0 40 HEAB Cc1cnc2c(S(=O)(=O)N3CCN(c4ccc5nccnc5n4)CC3)cccc2c1 69949247 AKKFIZXRUPGOER-UHFFFAOYSA-N 420.498 2.392 0 40 HEAB O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(N2CCOC2=O)c1 84374337 CUPKRHQXLWYYJS-UHFFFAOYSA-N 415.450 2.019 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)N2CCC(CSCc3ccco3)CC2)CC1 90608381 HWLDZFZSBJNBMD-UHFFFAOYSA-N 400.566 2.423 0 40 HEAB COc1cccc(-n2nc(C)c([C@@H]3COCCN3C(=O)c3nccnc3N)c2C)c1 95998531 NGORFVOICILUOU-KRWDZBQOSA-N 408.462 2.084 0 40 HEAB Cn1cc(-c2nc([C@H]3COCCN3C(=O)Cc3ccc4c(c3)CCCC4)no2)cn1 96001766 HKDNCVQSKHTAMQ-LJQANCHMSA-N 407.474 2.492 0 40 HEAB COC(=O)C[C@@H](c1c(O)n[nH]c1Cc1ccc(OC)cc1)c1cnn2cccnc12 96117761 KMDQRGGVHCGREC-OAHLLOKOSA-N 407.430 2.452 0 40 HEAB O=C(Cc1ccccc1)N1CCC2(CC1)O[C@H](C(=O)N1CCCCC1)Cn1ccnc12 96144790 PNFSTDKAHWNGQQ-FQEVSTJZSA-N 422.529 2.355 0 40 HEAB COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N3CCc4ccccc4C3)C2=O)cc1 96222183 WZHBDRITBXADGL-FQEVSTJZSA-N 407.470 2.481 0 40 HEAB biogenic CCc1cc(O)n2nc([C@@H]3CCCN(C(=O)[C@H](C)Cn4nc(C)nc4C)C3)cc2n1 100138354 ZSIOSSYFMILDJI-CZUORRHYSA-N 411.510 2.248 0 40 HEAB COc1ncc(C2(O)C[C@@H]3CC[C@@H](C2)N3S(=O)(=O)c2ccc(C)cc2)c(OC)n1 100143350 LFDCTVDTLNTEMI-GJZGRUSLSA-N 419.503 2.006 0 40 HEAB COc1ccc2c3c1O[C@]14COC(=O)[C@]5(C)C[C@]6(C=C[C@@]51OC)[C@@H](C2)N(C)CC[C@@]364 100393870 PZKAYVANKZBCJJ-RLXOIXJTSA-N 409.482 2.233 0 40 HEAB biogenic,in-vitro CCOC(=O)C1=NN(c2ccc(C)cc2)[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12 100942583 KVTHYQGSNCKZAW-IEBWSBKVSA-N 407.426 2.301 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)NCCNc2ccnc3cc(Cl)ccc23)CC1 222612760 BNOSDRZGPDAFIS-UHFFFAOYSA-N 424.954 2.478 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)NCCc1c(C)nn(-c2ccccn2)c1C 225583905 KXECQKNDIKTMDL-UHFFFAOYSA-N 420.516 2.253 0 40 HEAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)c1 225785908 BJEMDBKFFZWWCU-CYBMUJFWSA-N 410.467 2.486 0 40 HEAB CC1(C)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2CN(C(=O)N3CCOCC3)CCN21 253396107 DBMWHIYOIRBTNJ-SFHVURJKSA-N 420.941 2.013 0 40 HEAB biogenic,in-vitro O=S(=O)(NC[C@@H](O)c1ccc2c(c1)OCCO2)c1ccc(Br)s1 253471510 CZNDLRYLACVRBZ-SNVBAGLBSA-N 420.306 2.294 0 40 HEAB CN(c1ccc(Cl)c(C(=O)NC[C@H]2COc3ccccc3O2)c1)S(C)(=O)=O 260901615 MNIJAXLTDXTWDV-ZDUSSCGKSA-N 410.879 2.306 0 40 HEAB O=C(COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1)c1ccc(F)cc1 409004592 XQYRBXFWLRGBRS-MSOLQXFVSA-N 401.390 2.324 0 40 HEAB Cc1ccc(CNCCN(Cc2cccc(C)c2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 575421480 QRJVBUXDSINKRT-FGZHOGPDSA-N 402.560 2.053 0 40 HEAB CN(CCc1ccccc1)C[C@@]1(O)CCN(C(=O)Cc2ccc(Cl)cc2)C[C@@H]1O 585286141 WIRCKUNECOZUOQ-GMAHTHKFSA-N 416.949 2.381 0 40 HEAB COc1cccc(CN2CCN3[C@H](C2)C(=O)N(Cc2ccccc2)C32CCOCC2)n1 1772595303 LBUJHZWBRXNHDE-OAQYLSRUSA-N 422.529 2.126 0 40 HEAB C=C1c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1[C@H](O)c1ccc(S(=O)(=O)O)cc1 1620466 CXHFAVSXOZLSOX-IEBWSBKVSA-N 414.439 2.388 0 40 HEAB CC(C)COc1ccc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 2633545 QJRNUVSVAQRSPV-UHFFFAOYSA-N 406.460 2.164 0 40 HEAB CC(=O)N[C@H]1[C@H](O)[C@H]2O[C@@H](c3ccco3)OC[C@H]2O[C@@H]1Oc1ccccc1Cl 4275603 IOTAOIMWBQMEAL-UGCZWRCOSA-N 409.822 2.017 0 40 HEAB Cn1cc(C(=O)NS(=O)(=O)Nc2ccc(Br)cn2)c2ccccc21 6672676 XMYBBGVZZNWHHE-UHFFFAOYSA-N 409.265 2.423 0 40 HEAB C[C@H](NS(=O)(=O)c1cccc(C(=O)OCC(N)=O)c1)C12CC3CC(CC(C3)C1)C2 7159607 UDLAXIKZXOLYSK-JHMRYYBSSA-N 420.531 2.212 0 40 HEAB CC1=C2C(=NC(=O)[C@@H](NC(=O)c3ccccc3)[C@@H]2c2ccc3c(c2)OCCO3)N(C)N1 7716606 IZXUYOCVUYFIBU-UXHICEINSA-N 418.453 2.003 0 40 HEAB CN1CCc2c([nH]c3ccccc23)[C@H]1c1c(O)[nH]c(=O)n(-c2ccc(F)cc2)c1=O 9358985 RJEFVMYEMLRILS-LJQANCHMSA-N 406.417 2.429 0 40 HEAB biogenic Cc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(F)cc3)o2)s1 9518594 GHNFHIKQUZJLDE-UHFFFAOYSA-N 408.440 2.029 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)Cc2csc(-c3cccc(F)c3)n2)cc1 9781100 LWJLMYKYTOJVFG-UHFFFAOYSA-N 419.503 2.498 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCc2cccc(F)c2)CC1 10101798 ONQNIQCOKDTJKP-UHFFFAOYSA-N 409.483 2.190 0 40 HEAB O=C1C[C@H](c2ccccc2O)Cc2nc(N3CCN(c4ncccn4)CC3)ncc21 10157307 VKRGXLOQRBPDSF-OAHLLOKOSA-N 402.458 2.212 0 40 HEAB O=C(NCCC1=CCCCC1)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1 12029263 FKAVIMPCBRTXHZ-SFHVURJKSA-N 411.545 2.268 0 40 HEAB COc1cccc(O[C@@H](C)C(=O)N2CCc3nc(-c4cnccn4)nc(O)c3C2)c1 12219741 XQKPIVOWXXTLHX-ZDUSSCGKSA-N 407.430 2.000 0 40 HEAB CCOc1cc(C)ccc1OCC(=O)N1CCc2c(O)nc(-c3cnccn3)nc2C1 12258243 HGIYBQWLNWIPPY-UHFFFAOYSA-N 421.457 2.310 0 40 HEAB C[C@H](OC(=O)C1CCN(C(N)=O)CC1)C(=O)Nc1ccc(N2CCCCC2)cc1 12553449 RVJBGUMGLZOBKI-HNNXBMFYSA-N 402.495 2.338 0 40 HEAB Cc1cc(C)n2nc(C(=O)Nc3ccccc3C(=O)N3C[C@H](C)O[C@H](C)C3)nc2n1 12792683 OMSQKMGPZOVCDM-GASCZTMLSA-N 408.462 2.243 0 40 HEAB CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc(F)cc1 12947425 HZYHDNHLYZVGCZ-GOSISDBHSA-N 403.479 2.248 0 40 HEAB COc1cccc2c(C)nc(NC3=NCN(Cc4ccc5c(c4)OCO5)CN3)nc12 15083236 BWKIMEDYSZJFNG-UHFFFAOYSA-N 406.446 2.464 0 40 HEAB O=C(CN1CC2(CCOCC2)Oc2ccc(Cl)cc2C1=O)NC[C@H]1CCCO1 19345859 WTJKQFUDVALFOJ-OAHLLOKOSA-N 408.882 2.019 0 40 HEAB CNC(=O)c1[nH]c([C@@H]2CCCN(C(=O)c3cnn(C)c3)C2)nc1-c1ccc(OC)cc1 19698827 YULPONSHLZHHRU-OAHLLOKOSA-N 422.489 2.198 0 40 HEAB COc1ccc(CC(=O)N2CCC[C@@H](c3nc(C)c4c(n3)N(C)C(=O)C4)C2)cc1OC 19744387 PNQVTTKAALVRNF-MRXNPFEDSA-N 424.501 2.270 0 40 HEAB Cn1c(=O)oc2cc(S(=O)(=O)NCCc3csc(-c4cccnc4)n3)ccc21 19942460 NKIMQMLAVWXJEH-UHFFFAOYSA-N 416.484 2.171 0 40 HEAB OCCN1CNC2=N[C@H](c3cc(Cl)ccc3F)n3c(nc4ccccc43)N2C1 20732174 UUXRPTLPFSXWRD-KRWDZBQOSA-N 400.845 2.364 0 40 HEAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(-n3cccn3)nc2)c1 29196724 INCMXZZRROMWOH-UHFFFAOYSA-N 405.867 2.423 0 40 HEAB CC(=O)NCc1ccc(-c2nc(NC(=O)C3=NN(C)C(=O)CC3)sc2C)s1 30156585 SRJBZAZZPYGIBS-UHFFFAOYSA-N 405.505 2.363 0 40 HEAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)COc1ccccc1OC 30751987 WQRTWKVAUURGKS-UHFFFAOYSA-N 408.476 2.408 0 40 HEAB COC(=O)c1sc(N)c(C(=O)OC)c1Cn1nnc(-c2cccc(Cl)c2)n1 31732699 BREKPDHLIWNOJG-UHFFFAOYSA-N 407.839 2.259 0 40 HEAB O=C(Cn1cccc2c(=O)n(Cc3cccs3)c(=O)nc1-2)N1CCc2ccccc21 32616243 FBCXRMGVWRPCFV-UHFFFAOYSA-N 418.478 2.209 0 40 HEAB CC[C@@H](c1nnc(Sc2cc(C)nc(C)n2)n1CCN1CCOCC1)N(C)C 32769902 NBJPKPPCBYACMT-INIZCTEOSA-N 405.572 2.181 0 40 HEAB COc1cc(C(C)=O)ccc1OC[C@@H](O)CN(C)C[C@@H]1COc2ccccc2O1 32843135 WRNATTFOYCJVFZ-ZWKOTPCHSA-N 401.459 2.409 0 40 HEAB CCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccccc1 36020581 FDTBGWCEKRVLGI-LPHOPBHVSA-N 415.490 2.133 0 40 HEAB Cc1cc(F)ccc1NC(=O)Cn1cccc(S(=O)(=O)N2CCCCC2)c1=O 49409055 QJENIWFIRGPJJK-UHFFFAOYSA-N 407.467 2.109 0 40 HEAB Cc1c(Cl)cccc1NC(=O)CNC(=O)CN1CCN(c2ccccc2O)CC1 57435034 CGIPIGUFZYQNJG-UHFFFAOYSA-N 416.909 2.231 0 40 HEAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)NC[C@@H]1CCCO1 57491744 NWVROWDPOCWTKF-AWEZNQCLSA-N 419.890 2.163 0 40 HEAB CC(C)(C)c1cc(C(=O)N2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)[nH]n1 72338811 PHADGCKHVQIKTO-SFHVURJKSA-N 417.535 2.290 0 40 HEAB COc1ccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)Nc3ccc5c(c3)OCO5)[C@H]4C2=O)cc1 85419032 OASCBZDYKZJRRF-UDSSINMLSA-N 420.421 2.349 0 40 HEAB O=C(CCCCCn1nnc2ccccc2c1=O)Nc1ccc2nc[nH]c(=O)c2c1 96117534 WISCGQDZEGCXOS-UHFFFAOYSA-N 404.430 2.227 0 40 HEAB CC(C)NC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)C[C@@]2(CC(=O)N(C)C2)C1 96143455 RGWHWOCXYKQQKE-HXUWFJFHSA-N 421.929 2.456 0 40 HEAB CN(C)[C@H]1CCN(C(=O)c2ccc3nnc([C@H]4CCN(Cc5ccccc5)C4)n3c2)C1 96156163 ZNOSZEBMGGWHQG-FPOVZHCZSA-N 418.545 2.495 0 40 HEAB Cc1nc(-n2cccc2)sc1C(=O)NCCN1c2ccccc2N(C)S1(=O)=O 253471190 BKOOGTVYTLIIKW-UHFFFAOYSA-N 417.516 2.173 0 40 HEAB O=C(C[C@H]1CN(C(=O)c2cncs2)CC[C@@H]1Oc1ccccc1)N1CCOCC1 257220032 DJFWSRQXPWJFEP-WMZOPIPTSA-N 415.515 2.302 0 40 HEAB CC(C)n1cnc2cc(C(=O)N3C[C@@H](O)[C@@H](Cc4cn5ccnc5cn4)C3)ccc21 257260353 LCNDETDBZDHRAS-OXJNMPFZSA-N 404.474 2.336 0 40 HEAB CCn1c(CCCC(=O)N(C)[C@@H]2CC[C@@H](N3CCOCC3)[C@@H]2O)nc2ccccc21 257310723 UGGQBDWCVGSNNL-TXTKFYIRSA-N 414.550 2.061 0 40 HEAB CC(C)NC(=O)N1CC[C@@]2(CCn3cc(C(=O)N(C)C4CCCCC4)c(=O)nc32)C1 306128790 HKNYISSRSYPNHB-QFIPXVFZSA-N 415.538 2.113 0 40 HEAB O=C1N(Cc2ccncc2)CCO[C@@]12CN(Cc1ccco1)C[C@H]2c1cccnc1 306132794 LSEZDQOYRQUHQK-JTHBVZDNSA-N 404.470 2.467 0 40 HEAB CN(C)S(=O)(=O)c1c[nH]c(C(=O)N[C@@H]2C[C@H]2c2ccc(Br)cc2)c1 517214210 WNSRTDMYVKZIGL-UONOGXRCSA-N 412.309 2.313 0 40 HEAB CCCCCN(C(=O)NC(=O)OC[C@@H]1COc2ccccc2O1)S(C)(=O)=O 3170980 OQLLLDPKHPMWOR-ZDUSSCGKSA-N 400.453 2.124 0 40 HEAB COc1cc(/C=C/C(=O)OCC(=O)NC(=O)c2cccn2C)ccc1OC(F)F 3341271 GAFOPNGUHUYDPN-SOFGYWHQSA-N 408.357 2.148 0 40 HEAB Cc1cc(NC(=O)COC(=O)[C@H]2CS[C@@]3(c4ccc(F)cc4)CCC(=O)N23)no1 3379085 UXKJNERISRRKFU-AUUYWEPGSA-N 419.434 2.195 0 40 HEAB CCN(CC)CCCNC(=S)N(CCO)Cc1cc2ccc(C)cc2[nH]c1=O 4131623 LHNMZOCKEJAJOD-UHFFFAOYSA-N 404.580 2.237 0 40 HEAB CCOCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Cl)cc2)n(C)c1=O 4249283 RCDFDBFTKJDVGT-CYBMUJFWSA-N 417.897 2.374 0 40 HEAB Cc1cn2c3c(=O)n(CC(=O)C(C)(C)C)c(=O)n(C)c3nc2n1-c1ccccc1F 4370448 NOHQSQYIBHMPRW-UHFFFAOYSA-N 411.437 2.201 0 40 HEAB O=C(c1cncn1-c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1 6608633 NRSKWZHTTLOMCO-UHFFFAOYSA-N 402.501 2.081 0 40 HEAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)NC(C)C 7468763 RCRUEIXKJAEDDV-UHFFFAOYSA-N 417.531 2.344 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1 7728408 JSKZERHGZKYZOX-MRXNPFEDSA-N 417.487 2.355 0 40 HEAB Cc1cc(S(N)(=O)=O)cc(NC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)c1C 8124016 UZRCMVOPFVGZGK-FQEVSTJZSA-N 417.531 2.273 0 40 HEAB O=C(c1cc2ccccc2oc1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 8241447 CDBDAJWVKKQCKK-UHFFFAOYSA-N 416.430 2.079 0 40 HEAB COc1ccc(S(=O)(=O)NCCn2nc(-c3cccs3)ccc2=O)cc1F 8954893 SKIOZOLKDPLINW-UHFFFAOYSA-N 409.464 2.098 0 40 HEAB CCN(C(=O)CCN1C(=O)S/C(=C\c2ccccc2)C1=O)[C@H]1CCS(=O)(=O)C1 9303111 TZMQMRDBFVKRMM-JORMNFRLSA-N 422.528 2.149 0 40 HEAB Cc1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1NS(C)(=O)=O 10112974 YGBIZFLAQPINMS-UHFFFAOYSA-N 414.487 2.417 0 40 HEAB O=S(=O)(NCc1ccc(N2CCOCC2)nc1)c1ccc(C(F)(F)F)cc1 12783907 QUWIXMWBLIYRQR-UHFFFAOYSA-N 401.410 2.416 0 40 HEAB COCCNC(=O)NC(=O)CSc1nnc(-c2cc3c(s2)CC[C@H](C)C3)o1 12797032 JOMNEAHRCMKTNQ-JTQLQIEISA-N 410.521 2.487 0 40 HEAB CSc1ccc(N2C[C@H](C(=O)N3CCN(C(=O)CC(C)C)CC3)CC2=O)cc1 13010190 JMKAQJUQBHGGBD-MRXNPFEDSA-N 403.548 2.478 0 40 HEAB COc1cc(-c2nc(C)c(C(=O)NCCN3CCOCC3)s2)cc(OC)c1OC 13720185 ZLEYGCAZJXTGFO-UHFFFAOYSA-N 421.519 2.206 0 40 HEAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(S(C)(=O)=O)c1 14196522 YISYUNCOBBKLBE-GOSISDBHSA-N 400.456 2.086 0 40 HEAB COc1ccccc1C1(CNS(=O)(=O)c2ccc3c(c2)OCCO3)CCOCC1 16973058 IWRNPMGUUKCQNV-UHFFFAOYSA-N 419.499 2.493 0 40 HEAB COc1ccc(CC(=O)N2CCC[C@@H]2c2nc3c(c(=O)[nH]2)CN(C(C)C)CC3)cc1 19448261 VTJCLEDPELEUOK-HXUWFJFHSA-N 410.518 2.451 0 40 HEAB CN(CCc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNCc1cccc(Cl)c1 20465833 AEHNFKJRMFLJNX-CLAROIROSA-N 404.938 2.093 0 40 HEAB biogenic,in-vitro CCS(=O)(=O)c1ccc(O)c(NC(=O)[C@@H]2CC(=O)N(C)[C@H]2c2ccccc2)c1 20716874 HSKBABXSBWVVDI-BEFAXECRSA-N 402.472 2.344 0 40 HEAB CCN1C[C@@H](CN(C)S(=O)(=O)c2ccc(CNC(C)=O)s2)Oc2ccccc21 22514633 ORISRUPVNJVJBB-OAHLLOKOSA-N 423.560 2.292 0 40 HEAB O=C(Cc1c(F)cccc1Cl)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 22882353 OVXOYYRISVESSK-UHFFFAOYSA-N 417.934 2.287 0 40 HEAB COc1ccc(CC(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)cc1OC 23010364 YBAQYXOYHKEMTF-UHFFFAOYSA-N 413.474 2.156 0 40 HEAB COc1cccc(C(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)c1OC 24922024 ASQADPHJVOBYGQ-UHFFFAOYSA-N 407.474 2.187 0 40 HEAB O=C(c1cccnc1OCC(F)(F)F)N1CCN(C(=O)N2CCCCC2)CC1 40070126 XKSXYCCIYHVEJL-UHFFFAOYSA-N 400.401 2.386 0 40 HEAB COc1ccc(CN2CCCN(C(=O)c3cc4c([nH]c3=O)CCCC4=O)CC2)cc1 40086988 SGJGAOFJUIOQKO-UHFFFAOYSA-N 409.486 2.251 0 40 HEAB CCOC(=O)NCCC(=O)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 40122050 KYRRUIGDJNRQJU-UHFFFAOYSA-N 401.385 2.126 0 40 HEAB O=C(Cn1cnc2nc(N3CCSCC3)sc2c1=O)Nc1ccccc1F 45970629 INUGEMGQOBZXPV-UHFFFAOYSA-N 405.480 2.184 0 40 HEAB Cc1cccc(CCC(=O)N2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)n1 72338823 GAHNIZHAFLXIOQ-NRFANRHFSA-N 414.531 2.291 0 40 HEAB COc1ccc(COC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)cn1 78949375 AAOVIMPCEJPOGA-GASCZTMLSA-N 420.487 2.245 0 40 HEAB CCNC(=O)C1CN(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)C1 79059401 PKFSXSYRRITZTF-UHFFFAOYSA-N 400.401 2.142 0 40 HEAB Cc1cccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1 89672928 QASAXWHPMVWALK-UHFFFAOYSA-N 410.442 2.185 0 40 HEAB COC(=O)c1nc(NC(=O)[C@H]2CC(=O)N(c3n[nH]c4cccc(F)c34)C2)sc1C 95475626 YYUHNIYDKVXOMW-VIFPVBQESA-N 417.422 2.245 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4[nH]3)CC2)cc1 95947811 RFEWWZVEDHGXQS-UHFFFAOYSA-N 414.487 2.251 0 40 HEAB COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1c(O)nc2ccc(C)cn2c1=O 96115538 CPSONUGYLGOFFQ-CYBMUJFWSA-N 414.414 2.126 0 40 HEAB biogenic O=c1[nH]c2nc(NCc3cccc(Cl)c3)ncc2c(=O)n1-c1ccc2c(c1)OCO2 102911834 SRAJXUCRXLQMJD-UHFFFAOYSA-N 423.816 2.463 0 40 HEAB Cc1nccn1Cc1cccc(CNC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 102951134 HQMFASOKDIBMTQ-BGYRXZFFSA-N 406.486 2.197 0 40 HEAB CC(=O)OC[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 123407032 JFWNIXUMAYPUCO-ZMMPPJAASA-N 410.551 2.016 0 40 HEAB C[C@H](NC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1)c1ccc2c(c1)OCCO2 222738444 FCLVPZLCMHZZQU-AWEZNQCLSA-N 420.487 2.110 0 40 HEAB COCC(=O)NC[C@H]1CC[C@H](c2nc(-c3ccc(OC)cc3)c(C(N)=O)[nH]2)CC1 257278063 OAPGZALGHLNIJD-CTYIDZIISA-N 400.479 2.221 0 40 HEAB Cc1ccc(C)c(N([C@H](C)C(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)c1 260912915 YZEJPJUXJYWQTH-SJORKVTESA-N 418.515 2.414 0 40 HEAB CCOCCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2OC)C1 408590111 JFIFKMCUMWJBCD-CQSZACIVSA-N 418.943 2.292 0 40 HEAB CN(C(=O)NC1C(C)(C)C(NC(=O)N(C)C2CCOCC2)C1(C)C)C1CCOCC1 509189733 HPOJSWMFYZCLGW-UHFFFAOYSA-N 424.586 2.430 0 40 HEAB Cc1c(C(=O)N2C[C@H]3OC[C@H](CNC(=O)c4cnccn4)[C@H]3C2)oc2ccccc12 575403107 CXORTSKSKFHTQM-ZSZQSSIHSA-N 406.442 2.048 0 40 HEAB O=C1NC2(CCN(C(=O)COc3ccccc3)CC2)[C@H]2CN(CC3CCCC3)C[C@@H]12 585106300 PGMBWCJFQKIKSW-RTWAWAEBSA-N 411.546 2.295 0 40 HEAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCCC2)C12CN(Cc1cnn(C)c1)C2 1549166823 JACMNFCRGYMZCJ-OAQYLSRUSA-N 421.545 2.245 0 40 HEAB CS(=O)(=O)N[C@@H]1CCCN(c2ncc(Br)cc2C(F)(F)F)C1 1655720534 IFTIOFBVVOAMRE-SECBINFHSA-N 402.236 2.381 0 40 HEAB COc1cc(Br)cc(C(=O)N[C@@H]2CCC[C@@H](N3CCCC3)[C@@H]2O)c1O 2037873272 DZWOCRUPUOQZLD-CKEIUWERSA-N 413.312 2.271 0 40 HEAB COC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2N)cc1 687591 XTJXCRBTWPBRTO-UHFFFAOYSA-N 413.459 2.088 0 40 HEAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 800426 JLRLDERCMLFYQQ-UHFFFAOYSA-N 418.515 2.217 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 3185019 XRMXERYMRWOFIA-AWEZNQCLSA-N 404.463 2.438 0 40 HEAB C[C@@H](OC(=O)C1=NN(c2ccccc2)C(=O)CC1)C(=O)NC(=O)NC1CCCCC1 4563251 BKDSPEMIMAIMIN-CQSZACIVSA-N 414.462 2.260 0 40 HEAB C[C@@H]1CCCN(C(=O)CSc2nc3ccccc3n2CC(=O)N2CCOCC2)C1 4859239 QVHVHQJPPKDJON-MRXNPFEDSA-N 416.547 2.246 0 40 HEAB CCOC(=O)C1=C(CSc2ncnn2C)NC(=O)N[C@@H]1c1ccc(C)cc1C 5018389 VUTLESILHRKHQV-MRXNPFEDSA-N 401.492 2.395 0 40 HEAB Cc1c(NC(=O)CN2C(=O)CC3(CCCCC3)C2=O)c(=O)n(-c2ccccc2)n1C 7046715 RCXKOPGNVGSTKX-UHFFFAOYSA-N 410.474 2.132 0 40 HEAB O=C(CN1CCCc2ccccc21)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 7115095 PDCONSFIHNZTIN-UHFFFAOYSA-N 413.543 2.113 0 40 HEAB O=C(COC(=O)[C@@H](Sc1ccccc1)c1ccccc1)N[C@@H]1CCS(=O)(=O)C1 7707050 DXYOJXHNZMUQKS-APWZRJJASA-N 419.524 2.367 0 40 HEAB O=S(=O)(c1ccc(-c2csc(NC[C@H]3CCCO3)n2)cc1)N1CCOCC1 8278342 MKFARHLPSBIRFQ-OAHLLOKOSA-N 409.533 2.422 0 40 HEAB O=C(Nc1nc2ccccc2[nH]1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9640635 HUEIBCYGFHOQRC-UHFFFAOYSA-N 420.878 2.490 0 40 HEAB O=C(NCCNS(=O)(=O)c1cccc2nonc12)c1ccc(Cl)c(Cl)c1 12409150 MRVKZICJMRHUQQ-UHFFFAOYSA-N 415.258 2.238 0 40 HEAB O=C(c1ccc(=O)n(CCOc2ccccc2)n1)N1CCn2c1nc1ccccc12 12539939 OAIONJLDCIBHGG-UHFFFAOYSA-N 401.426 2.332 0 40 HEAB Cc1ccc(CNC(=O)[C@@H](C)NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 13097117 QGIKFCZGDLMIQS-OAHLLOKOSA-N 404.488 2.140 0 40 HEAB Cn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](N1CCN(c3ccc(F)cc3)CC1)C2 14748352 GUNJDMIVEKRVRS-LJQANCHMSA-N 411.525 2.475 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1cccc(N2CCCC2=O)c1 15718749 JFSKDZWVVLLSTC-UHFFFAOYSA-N 413.499 2.267 0 40 HEAB COCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(OCC(N)=O)cc1 16741972 DSNIQQJMTVODHX-HXUWFJFHSA-N 422.437 2.239 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)N[C@H](C)c3ccco3)n2N)cc1OC 19012416 VFSYPIDXVJLJPU-LLVKDONJSA-N 403.464 2.239 0 40 HEAB O=C(c1ccc2nsnc2c1)N1CCC2(CC1)Nc1ccccc1S(=O)(=O)N2 19375709 LWROIRDTTYIJMM-UHFFFAOYSA-N 415.500 2.028 0 40 HEAB CC(C)Oc1cccc(CN2CCc3nc(N)c(C(=O)N4CCOCC4)cc3C2)c1 19701176 LVYCMYOEUQZPII-UHFFFAOYSA-N 410.518 2.482 0 40 HEAB O=C(Cn1cc(C(=O)NC2CCCC2)ccc1=O)NCc1ccccc1N1CCCC1 19746393 RYCNVBWOLDJCIP-UHFFFAOYSA-N 422.529 2.437 0 40 HEAB COCCn1nnnc1[C@@H](c1ccc(OC)c(OC)c1)N1CCc2ccccc2C1 20120997 LWIARVHLMCMHSY-OAQYLSRUSA-N 409.490 2.484 0 40 HEAB Cc1cc(C)cc(NC(=O)CN2CCN(CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)c1 22929901 BDJBUGVYDYXJNG-WOJBJXKFSA-N 400.567 2.364 0 40 HEAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cncc(Br)c2)C1=O 23946680 QVYWSQABAQJHTO-GOSISDBHSA-N 417.263 2.432 0 40 HEAB Cc1c(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cccc1-n1cnnn1 24773673 NTUAETUEKQCLTE-UHFFFAOYSA-N 405.867 2.427 0 40 HEAB COC(=O)C1(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)CCCCC1 25170393 XGFPHQYGRSZWSV-UHFFFAOYSA-N 421.453 2.484 0 40 HEAB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)C(=O)c1ccc(F)cc1 31311532 YTEJBXXCJCBOIH-ZDUSSCGKSA-N 408.451 2.377 0 40 HEAB O=C(NCCc1ncc2ccccn12)c1ccc(S(=O)(=O)N2CCCCC2)cc1 31773121 VAYZASBIKYLCOL-UHFFFAOYSA-N 412.515 2.481 0 40 HEAB CCOC(=O)c1ccn(-c2cccc(NC(=O)c3nc4nc(C)cc(C)n4n3)c2)n1 31790997 BETPQMGNILVYLW-UHFFFAOYSA-N 405.418 2.356 0 40 HEAB COc1ccccc1CN1C[C@@H](C(=O)Nc2ccc(Cn3cncn3)cc2)CC1=O 32095475 JTUAQXQLQLXVFL-SFHVURJKSA-N 405.458 2.322 0 40 HEAB CCOC(=O)C1=C(CN2CCC[C@H](C(=O)Nc3ccccc3)C2)NC(=O)N[C@H]1CC 34887471 LKUWUFHSJBLAIG-RDJZCZTQSA-N 414.506 2.246 0 40 HEAB CCCCNC(=O)CN1CCN(C(=O)c2cnc(SC)n2-c2ccccc2)CC1 36385102 WOFMEMAOSODREF-UHFFFAOYSA-N 415.563 2.268 0 40 HEAB COc1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c(OC)c1 38834676 HOKRRFDKFOYTON-SFHVURJKSA-N 406.460 2.178 0 40 HEAB Cc1ccc(-c2noc(COC(=O)CNS(=O)(=O)c3ccc(C)cc3)n2)cc1 39620837 DXIZICFITPKQBO-UHFFFAOYSA-N 401.444 2.375 0 40 HEAB C[C@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1)C(=O)NC1CCCC1 48302191 HIMIHHVQDPRRRP-QWHCGFSZSA-N 422.323 2.366 0 40 HEAB Cc1ccc(N2C[C@@H](C(=O)N3CC(c4nc(-c5ncccn5)no4)C3)CC2=O)cc1C 49482985 PMVAYBWEBDSUQB-HNNXBMFYSA-N 418.457 2.122 0 40 HEAB Cc1cc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)no1 56949840 INTDYTXSQDUQSV-UHFFFAOYSA-N 424.457 2.276 0 40 HEAB CCOc1ccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)n[nH]2)cc1 57413648 WDWJFQDHLYHYLE-UHFFFAOYSA-N 414.487 2.095 0 40 HEAB CCc1cc(=O)[nH]c(-c2cccc(NC(=O)NCc3ccc(-n4cncn4)nc3)c2)n1 69453774 DEKVMECCUQSEEI-UHFFFAOYSA-N 416.445 2.297 0 40 HEAB C[C@H](CNC(=O)[C@@H]1CCCC[C@H]1C(=O)NC[C@@H](C)Cn1cccn1)Cn1cccn1 95975794 UWKSCDJLFZOPHD-UAFMIMERSA-N 414.554 2.091 0 40 HEAB O=C(Nc1c[nH]nc1[C@H]1CCCN(S(=O)(=O)N2CCCCC2)C1)C1CCCC1 96000400 LLONGCGCHCXCNN-INIZCTEOSA-N 409.556 2.449 0 40 HEAB O=C(NCc1ccccc1)[C@@H]1C(=O)N(Cc2ccccc2)C(=O)[C@H]1C1(O)CCCC1 100710408 AZLBELZNTLQDJJ-UXHICEINSA-N 406.482 2.409 0 40 HEAB COc1cc(-c2cc(C(=O)N3CCC(n4ccnn4)CC3)[nH]n2)cc(OC)c1OC 206939225 DLBBKYKLGKJYTE-UHFFFAOYSA-N 412.450 2.171 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)NCCOc2cc(C)cc(C)c2)ccc1OC 224083921 ZNERNFUSPPRGGF-UHFFFAOYSA-N 406.504 2.419 0 40 HEAB Cc1ccc(CN(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)cc1 225069992 XKHHXEJUSKANOC-UHFFFAOYSA-N 419.528 2.309 0 40 HEAB COc1cccc(C(=O)N[C@@H]2C[C@@H](Oc3cccnc3)[C@H](O)[C@H]2N2CCCCC2)c1 257251614 JRLOIRVFFXMDPQ-CZYKHXBRSA-N 411.502 2.255 0 40 HEAB Cn1c(C(F)(F)F)nn(C2CCN(C(=O)Cc3noc4ccccc34)CC2)c1=O 575614761 GABYLYTXSKBKDL-UHFFFAOYSA-N 409.368 2.148 0 40 HEAB Cc1nc(Nc2nnc(C)s2)cc([C@@H]2CCCN2C(=O)/C=C/c2cnn(C)c2)n1 585292193 YFGFBXXTJUFLMW-MOEXGYKKSA-N 410.507 2.799 0 40 HEAB CN1CCCCN(C(=O)CCN2CCCC2=O)CCOc2ccc(Cl)cc2C1=O 643557059 VOEJNNDVGURHTC-UHFFFAOYSA-N 421.925 2.426 0 40 HEAB COCCNC(=O)[C@H]1C[C@@H](NCc2cccc(F)c2)[C@H](c2cnc(C(C)C)[nH]2)[C@@H]1O 2332241944 QGOOPFZLVDGCFT-ONCXSQPRSA-N 418.513 2.058 0 40 HEAB COc1ccc(/C=C2/SC(=O)N(CCCC(=O)N3CCOCC3)C2=O)cc1OC 1470422 ZJUSWVDDQDIHQM-GHRIWEEISA-N 420.487 2.379 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c1 3343156 QCGRKRDREAIZSR-MRXNPFEDSA-N 410.426 2.247 0 40 HEAB Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 3408062 NPIWFZVANMCODY-UHFFFAOYSA-N 415.515 2.490 0 40 HEAB Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NC1CCCC1 4148116 BVJCKVZWNWZRGU-UHFFFAOYSA-N 403.533 2.391 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]21)Nc1ccccc1 4484127 BYKVUQXTJNWEML-CVEARBPZSA-N 401.785 2.411 0 40 HEAB Cc1cc(C)cc(N2C(=O)[C@@H]3N=NN(CC(=O)NCc4ccc(F)cc4)[C@H]3C2=O)c1 4852097 CTTYRJMWZSMJCA-RTBURBONSA-N 409.421 2.052 0 40 HEAB Nn1c(SCC(=O)Nc2cccc(Cl)c2)nnc(Cc2ccccc2)c1=O 4854844 RQOZXGWAUWWUEM-UHFFFAOYSA-N 401.879 2.327 0 40 HEAB Cc1cccc(-n2ncc3c(NCCc4ccc(S(N)(=O)=O)cc4)ncnc32)c1 5796317 NOPLKRBRPNIYFU-UHFFFAOYSA-N 408.487 2.426 0 40 HEAB COc1ccc(Br)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)O 7986227 FTHJHAUTKHTXBN-CYBMUJFWSA-N 414.277 2.432 0 40 HEAB CCN1CCN(c2ccc(NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)CC1 8193665 YPRXMHOHPZQPNN-WOJBJXKFSA-N 410.518 2.108 0 40 HEAB COc1cc2c(cc1OC)[C@@H](c1c(O)nc(O)n(CCc3ccccc3)c1=O)NCC2 8768499 QFFQAYQQNZVEGK-FQEVSTJZSA-N 423.469 2.150 0 40 HEAB biogenic CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccncc3)C2)cc1 9418777 QTYJAMSNFFHWTR-OAHLLOKOSA-N 402.476 2.079 0 40 HEAB Cc1ccc(C2=NC3(CCN(CC(=O)Nc4ccc5c(c4)OCO5)CC3)NC2=O)cc1 9526742 XWBJMUQKALPMBY-UHFFFAOYSA-N 420.469 2.073 0 40 HEAB O=C(CCCNC1=NS(=O)(=O)c2ccccc21)OCC(=O)c1ccc(F)c(F)c1 9787264 LNECNQOMCLVREV-UHFFFAOYSA-N 422.409 2.210 0 40 HEAB COc1cc(C(=O)NCCCN2C(=O)NC3(CCCC3)C2=O)ccc1OC(C)C 10425790 DLDJRRNTPFUNIQ-UHFFFAOYSA-N 403.479 2.467 0 40 HEAB CC1(C)CS(=O)(=O)N(c2cccc(C(=O)Nc3ccc4c(c3)OCCO4)c2)C1=O 12005878 BTOWUGQNGKJCIL-UHFFFAOYSA-N 416.455 2.413 0 40 HEAB Cc1nnnn1-c1ccc(CC(=O)N2CCN(Cc3ccco3)C[C@@H]2C(C)C)cc1 12156504 UQAUDNMMRYUUTM-OAQYLSRUSA-N 408.506 2.475 0 40 HEAB C[C@H]1CN(C(=O)COC(=O)c2ccc(I)cc2)C[C@@H](C)O1 12616328 KXHHLLMHCICBOI-PHIMTYICSA-N 403.216 2.084 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccc(F)cc1 12779803 JWBUKJFXZNPXEW-IBGZPJMESA-N 422.478 2.216 0 40 HEAB NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)NCc1ccccc1OC(F)(F)F 12940050 GAXPWQATPYSNOZ-INIZCTEOSA-N 407.392 2.114 0 40 HEAB O=S(=O)(Cc1ccccc1)N1CCCN(S(=O)(=O)Cc2ccccc2)CC1 13004590 CKCKTCJQZQGFLZ-UHFFFAOYSA-N 408.545 2.054 0 40 HEAB COc1ccc(CC(=O)N2CCN(c3ccc(-n4nc(C)c(C)c4C)nn3)CC2)cc1 13009006 YQFGFFLAYSQYQL-UHFFFAOYSA-N 420.517 2.487 0 40 HEAB CCN1CCN(C(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)CC1 13678096 XSLHSHJPINBHOE-UHFFFAOYSA-N 417.959 2.059 0 40 HEAB CC(=O)c1ccc(NC(=O)C2CCN(C(=O)CNC(=O)c3ccccc3)CC2)cc1 13692249 MYSGORBLSZNCKN-UHFFFAOYSA-N 407.470 2.496 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)Nc2ccc(I)cc2)c1 15501706 YNFXRYHSYQVXTB-UHFFFAOYSA-N 416.240 2.452 0 40 HEAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H]([C@H]1CCCN(C(=O)CN3CCOCC3)C1)N2 19127905 TZNPKETXTHZKDS-HRCADAONSA-N 415.460 2.050 0 40 HEAB CC(C)NC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccnc(N2CCOCC2)n1 19450000 KIZYAOWCOPVPKP-WOJBJXKFSA-N 409.534 2.053 0 40 HEAB CCn1cc(S(=O)(=O)N2CCC[C@@]3(C2)OCCc2cnc(C(C)C)nc23)c(C)n1 19524651 BWZCBRBMORWLOH-FQEVSTJZSA-N 419.551 2.378 0 40 HEAB O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4nc5ccccc5s4)CC3)cc2o1 19658990 MYHXEIQCADJZEM-UHFFFAOYSA-N 416.484 2.242 0 40 HEAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCOCC3)cc2c1 19973350 VUCIEIZOOILZHQ-SFHVURJKSA-N 412.494 2.090 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(C)cc2)N2CCN(C)CC2)cc1 22582646 PZOXLNYOERLJQA-NRFANRHFSA-N 403.548 2.271 0 40 HEAB COc1ccc(OC)c(CN2CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)c1 29985856 NGMRHXHCCHLHAK-UHFFFAOYSA-N 407.474 2.243 0 40 HEAB CC(C)(C)NS(=O)(=O)c1ccc(C(=O)OCc2cc(=O)n3ccccc3n2)cc1 32747343 QJPJGCBPRXKWHK-UHFFFAOYSA-N 415.471 2.128 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(=O)NCCc3ccccn3)CC2)c1C 40088196 MIOPJCHUEIEOND-UHFFFAOYSA-N 412.490 2.024 0 40 HEAB CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N[C@H]2CCc3ccccc32)cc1 41197354 AILDMLOMGYFRNN-IBGZPJMESA-N 415.515 2.458 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)[C@@H](C)C(=O)N[C@H]2CCOc3ccccc32)cc1 47661851 CLEHTGAGUPSXHY-UGSOOPFHSA-N 402.472 2.447 0 40 HEAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccccc1F 49072210 KHWOUTZDLSPWGK-UHFFFAOYSA-N 419.478 2.255 0 40 HEAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(Cc2ccncc2)cc1 53577134 NSJCCUSVPMLTBD-UHFFFAOYSA-N 407.451 2.456 0 40 HEAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)NCc2ccco2)c1=O 57490653 GRZJUFCOGMMACG-UHFFFAOYSA-N 411.439 2.132 0 40 HEAB O=C(NCc1cc(Br)c2c(c1)OCO2)c1n[nH]c(=O)c2ccccc12 63715980 NRJQGIXIAQUVKJ-UHFFFAOYSA-N 402.204 2.344 0 40 HEAB CCOc1ccc(-n2ccn(CC(=O)N[C@@H](C)c3cccc(OC)c3)c(=O)c2=O)cc1 67319661 CCXMHMYYGKAVHJ-INIZCTEOSA-N 423.469 2.284 0 40 HEAB Cc1cc(CC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c(C)s1 72309603 MKGHSJRJRYRODL-UHFFFAOYSA-N 402.545 2.321 0 40 HEAB CC(C)(C)NC(=O)c1cccc(NC(=O)N2CCC[C@@H]2C(=O)N2CCOCC2)c1 72309853 NHQCWKICRFLDGP-QGZVFWFLSA-N 402.495 2.070 0 40 HEAB CS(=O)(=O)c1cnc(-c2ccccn2)nc1C1CCN(C(=O)c2ccccn2)CC1 72335837 OIINSAZELSACLJ-UHFFFAOYSA-N 423.498 2.357 0 40 HEAB COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@@H]1C[C@@H]3C(=O)NCCCN(C)C)NC2=O 72339224 JOTYETFAAWLRLI-CABRAYNUSA-N 401.507 2.018 0 40 HEAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)NC2(CCCCCCC2)C1=O 89356294 SQMGRBNKWZUUCN-UHFFFAOYSA-N 415.490 2.451 0 40 HEAB CC(C)(C)OC(=O)NC1CCN(C(=O)C[C@@H]2NC(=O)c3ccccc3N=C2O)CC1 95479032 MQBKOSFUFSGIJN-INIZCTEOSA-N 416.478 2.292 0 40 HEAB O=C1CC[C@]2(C(=O)O)N1c1cc(F)ccc1-c1nc(=O)c(-c3ccc(F)cc3)nn12 95944220 YHCHNSNYRRLLGV-FQEVSTJZSA-N 410.336 2.128 0 40 HEAB COc1cc([C@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)[nH]c(=O)n3C)ccc1O 102647609 MRZZGIZRYPHYLE-HNNXBMFYSA-N 403.394 2.337 0 40 HEAB COc1ccc(CCNC(=S)NNC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)cc1OC 104744818 DBDWVCBDAZOOOT-KKUMJFAQSA-N 408.593 2.278 0 40 HEAB C[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1)c1ccc2c(c1)OCCO2 222696224 YGXVMEPZPDISJB-CQSZACIVSA-N 419.503 2.191 0 40 HEAB O=C(Nc1nnc(S(=O)(=O)NCCCN2CCCCCC2)s1)c1ccccc1 225875662 UGVDULXFHLARQG-UHFFFAOYSA-N 423.564 2.335 0 40 HEAB Cc1cc(C)n2nc(C(=O)N3CC[C@@H](Oc4ncccc4Br)C3)nc2n1 238928718 UWNBZKKTGJIIHC-GFCCVEGCSA-N 417.267 2.192 0 40 HEAB COc1ccc(C)cc1N(CC(=O)Nc1ccc(NC(C)=O)cc1)S(C)(=O)=O 409143218 LZQGIOZZPCNKSH-UHFFFAOYSA-N 405.476 2.367 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3[C@H](C(C)C)N[C@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1 504566792 CWCVBOZHIWSQNV-YWNPBTLJSA-N 405.454 2.276 0 40 HEAB biogenic CC(C)(C)C(=O)N1CCN2[C@H](CN(C(=O)c3ccc(Cl)cc3)C[C@@]2(C)CO)C1 514288877 GLTCQSXRISSAQQ-UWJYYQICSA-N 407.942 2.106 0 40 HEAB biogenic,in-vitro COc1ccccc1CNC[C@@]1(O)CN(C(=O)c2ccc(Cl)cc2)CC[C@@H]1O 585286121 WAQOYLRKJOYPIU-PZJWPPBQSA-N 404.894 2.076 0 40 HEAB Cc1nc2cc(F)ccc2c(=O)n1CC1CCN(C(=O)NC[C@@H]2CCCO2)CC1 1888875715 KHLZQFNJXVKZLO-KRWDZBQOSA-N 402.470 2.445 0 40 HEAB COc1cc(C)c(S(=O)(=O)N2C[C@H]3CN(c4ncnc(C)c4C)C[C@@H]3C2)cc1C 1888906517 FSYAEDOMQUGRCE-QZTJIDSGSA-N 416.547 2.476 0 40 HEAB CSc1ncc(Br)c(N2CCO[C@@H](C(=O)N3CCCCC3)C2)n1 1889120662 YYMFKIYSJSAUOW-GFCCVEGCSA-N 401.330 2.179 0 40 HEAB COc1ccc(CN2CCO[C@]3(CO[C@@H](C(=O)N4CCC(C)(OC)CC4)C3)C2)cc1 2056226044 ILFNWMPGZKBYFX-OFNKIYASSA-N 418.534 2.083 0 40 HEAB O=C(CN1CCC[C@H](NS(=O)(=O)C2CC2)C1)Nc1cccc(C(F)(F)F)c1 2086875494 LGEIAZQKFYPQSN-AWEZNQCLSA-N 405.442 2.190 0 40 HEAB Cn1c(=O)c2c(ncn2CCN[C@@H](c2ccccc2)c2cccc(Cl)c2)n(C)c1=O 1579530 QQBPMNIYGSXMML-SFHVURJKSA-N 423.904 2.466 0 40 HEAB CNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(S(C)(=O)=O)cc2)n(C)c1C 1873944 GZMQRXUJRMJUAZ-UHFFFAOYSA-N 423.491 2.116 0 40 HEAB O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1cccc(Br)c1 3434831 RDYZXLUMTNYZJS-UHFFFAOYSA-N 417.215 2.227 0 40 HEAB O=C(NC(=S)Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1ccco1 4867928 BMGRLQNHUBZBPJ-UHFFFAOYSA-N 405.457 2.478 0 40 HEAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1CCN(C(C)=O)CC1)n2CC 5266973 FIPMIINTEUQWTD-UHFFFAOYSA-N 418.519 2.016 0 40 HEAB O=C(NCCOc1ccccc1F)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 5938085 GNLRLBCXNRBNBA-CQSZACIVSA-N 400.406 2.145 0 40 HEAB CCc1cccc(CC)c1NC(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O 6540229 VZTVUGMJZQMLLT-UHFFFAOYSA-N 417.531 2.396 0 40 HEAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)Cn1c(=O)oc2ccccc21 7291182 AQMDEQJBNYCPDA-UHFFFAOYSA-N 410.430 2.040 0 40 HEAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCCO3)C1=O 8328771 FQVQQEUWUCFEDV-NRFANRHFSA-N 413.405 2.393 0 40 HEAB Cc1cc(=O)n2c(n1)NC(N1CCN(c3ccccn3)CC1)=N[C@H]2[C@@H]1CC=CCC1 9289594 JHDOQOYMUPSVDJ-YLJYHZDGSA-N 405.506 2.405 0 40 HEAB CN1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(I)c2)C1=O 9311584 CGAOXTPFPBYJMK-BJMVGYQFSA-N 419.196 2.421 0 40 HEAB O=C1CCC(=O)N1CCN1C(=O)S[C@H](Nc2ccc(Br)cc2)C1=O 9338845 BTTQBPHFRIIDDH-ZDUSSCGKSA-N 412.265 2.032 0 40 HEAB COC(=O)c1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)cc1 9440641 VUNCMLNCGCGOLW-KRWDZBQOSA-N 420.462 2.082 0 40 HEAB CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2[C@@H]1c1ccccc1OC 9576295 PCWKPQGMJMZOKK-MRXNPFEDSA-N 418.475 2.404 0 40 HEAB COc1ccc(S(=O)(=O)NCCCN2CCCC2)cc1C(=O)N1CCC(C)CC1 10539146 XHOUXOPJJCUHPJ-UHFFFAOYSA-N 423.579 2.332 0 40 HEAB CC1CCN(CCCNC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)CC1 10540542 KJVFYTCZWVNQMD-UHFFFAOYSA-N 401.960 2.344 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2cnccn2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 11150202 YSADPWPPHFTJHS-MRXNPFEDSA-N 416.821 2.158 0 40 HEAB O=C(c1cccc(F)c1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 11665892 MPRUVDRSSZBIJQ-UHFFFAOYSA-N 421.411 2.451 0 40 HEAB CCn1nc(C)c(CN2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)c1C 12222273 AFHUGRAUMPSKIW-FQEVSTJZSA-N 403.552 2.462 0 40 HEAB O=C(CCNC(=O)N1CCc2c([nH]c3ccccc23)C1)NC[C@@H](O)c1ccccc1 12297003 GTBZCCIIZSWRNR-OAQYLSRUSA-N 406.486 2.476 0 40 HEAB biogenic COC(=O)c1ccc(C)c(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)c1 12908679 HFBRJSFPNHGFKJ-UHFFFAOYSA-N 419.455 2.355 0 40 HEAB O=C1N[C@]2(CCOc3ccccc32)C(=O)N1C[C@@H](O)COc1ccc(Cl)cc1 12917042 HWUICWZTBIFGJT-VLIAUNLRSA-N 402.834 2.310 0 40 HEAB NS(=O)(=O)c1ccc(CCC(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc1 12927357 SXTDEGQHLFNXFR-QGZVFWFLSA-N 415.515 2.144 0 40 HEAB Cc1cc(OCC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)ccc1Cl 13042219 QQWVFEHWLHOTAM-HOCLYGCPSA-N 401.912 2.222 0 40 HEAB CS(=O)(=O)N(CCCC(=O)NCc1ccc2c(c1)OCO2)c1ccc(F)cc1 14000167 GDEWSRRRFLWEGZ-UHFFFAOYSA-N 408.451 2.417 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)NCCC(=O)NCC(=O)Nc2cccc(C)c2C)c1 14181372 KUAVCFNNGVSMLG-UHFFFAOYSA-N 417.531 2.344 0 40 HEAB COc1nc(C)nc(NC(=O)NS(=O)(=O)c2c(Cl)nc(C)c(Cl)c2C)n1 15218722 BKNMFYIXRZIRMS-UHFFFAOYSA-N 421.266 2.018 0 40 HEAB COc1c2c(cc3c1[C@@H](c1c(O)[nH]c(=S)n(C4CC4)c1=O)N(C)CC3)OCO2 18210644 NSKCYNSTAYDPOK-AWEZNQCLSA-N 403.460 2.261 0 40 HEAB biogenic C[C@H](CC(=O)N1CCC[C@@H](c2ncc(Cl)cc2S(C)(=O)=O)C1)n1cncn1 19455164 YGENIHNMZAWCDB-CHWSQXEVSA-N 411.915 2.087 0 40 HEAB CCCc1ncc(CN2CCC(O)(Cn3nc(-c4cccs4)oc3=O)CC2)cn1 19525731 VDWFRLFFRUUXQQ-UHFFFAOYSA-N 415.519 2.334 0 40 HEAB CN1C(=O)N(CC(=O)Nc2ccccc2CN2CCOCC2)C(=O)C12CCCCC2 19586925 NOQFXEYJSUNXBA-UHFFFAOYSA-N 414.506 2.054 0 40 HEAB CN(C)S(=O)(=O)N1CCO[C@H](c2nccnc2-c2cccc(C(F)(F)F)c2)C1 19693087 KUYUIQKAEFJSHE-AWEZNQCLSA-N 416.425 2.342 0 40 HEAB CN(C)C[C@H]1CCCN(C(=O)Cn2cc(C(=O)Nc3ccc(F)cc3)ccc2=O)C1 19751333 SYZJBFICBVSTPV-MRXNPFEDSA-N 414.481 2.040 0 40 HEAB COc1cccc(OC)c1/C=C/C(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 20033609 AIGULGUADAGPHB-OUKQBFOZSA-N 404.488 2.284 0 40 HEAB Cc1ccc(-c2ccc(N3CCN(C)CC3)nn2)cc1S(=O)(=O)N1CCCCC1 20096137 XGDGMYPNQZQZJI-UHFFFAOYSA-N 415.563 2.378 0 40 HEAB O=C(NC1CCN([C@H]2CC(=O)N(c3ccccc3F)C2=O)CC1)c1ccc(F)cc1 22145877 PABZVRVGWCSMBY-IBGZPJMESA-N 413.424 2.491 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2cc(Cl)c3c(c2)OCCCO3)NC(=O)N[C@H]1C 26571818 CXUARUYTORQWJM-JTQLQIEISA-N 424.837 2.177 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc3ccccc3[nH]2)cc1 29333855 CCOMRQXHLDPVRG-UHFFFAOYSA-N 414.487 2.045 0 40 HEAB COc1ccc(-c2noc(CS(=O)(=O)[C@@H](C)C(=O)NC3CCCC3)n2)cc1OC 40106272 HKSIXJXUIDKREX-LBPRGKRZSA-N 423.491 2.116 0 40 HEAB Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)NN1C(=O)NC2(CCCCC2)C1=O 40143665 REGBUYGIJSEWSI-UHFFFAOYSA-N 413.453 2.457 0 40 HEAB CCc1nn2c(nnc3c(=O)n(CCN4CCOCC4)ccc32)c1-c1ccccc1 40390852 QKMBCMZWBYIKSP-UHFFFAOYSA-N 404.474 2.001 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1OC 58144231 KDRSCDQTLAVZSL-UHFFFAOYSA-N 409.552 2.036 0 40 HEAB COC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 67204837 QKHCVRKPIPEDKR-NRFANRHFSA-N 424.476 2.429 0 40 HEAB O=C(CN1CCC2(CC1)Nc1ccccc1C1=NCCN12)Nc1ccc2c(c1)OCO2 72327102 PUVHJDKFQBVMBC-UHFFFAOYSA-N 419.485 2.334 0 40 HEAB CCn1nc(C)c(C(=O)N2CCC[C@@H]([C@@H]3Nc4ccccc4S(=O)(=O)N3)C2)c1C 72342558 JMWCUOWIALNGEM-DNVCBOLYSA-N 417.535 2.102 0 40 HEAB CCN(CC)S(=O)(=O)CCNC(=O)[C@H](c1cc(Cl)cc(Cl)c1)N(C)C 84773500 UDHJPHYYOMTVCK-HNNXBMFYSA-N 410.367 2.384 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC3(CC[C@@H](C(=O)N4CCCC4)O3)CC2)cc1F 96260922 IHUGHJPAAQXPLK-SFHVURJKSA-N 410.511 2.459 0 40 HEAB O=C(c1ccsc1)N1CCC2(CC1)CN(Cc1cccnc1)C[C@@]21CCNC1=O 97952841 YUNYXTGZOSTXEW-JOCHJYFZSA-N 410.543 2.388 0 40 HEAB O=C(NC[C@H]1CC[C@H](C(=O)NCCN2CCc3ccccc32)CC1)c1ccc(=O)oc1 100766697 PTABIEVUPLJKAY-IZAXUBKRSA-N 423.513 2.355 0 40 HEAB CC(C)CCN1CC(=O)N(c2ccc(Br)cc2)[C@H]2CS(=O)(=O)C[C@H]21 230081658 XZCIXOWDCALKMF-CVEARBPZSA-N 415.353 2.309 0 40 HEAB CN1[C@H]2CCCCCN(C(=O)CN3C(=O)CNC3=O)[C@@]2(C)C[C@H]1Cc1ccccc1 257263413 LPVCYFYDHWLIFV-MSYCTHLASA-N 412.534 2.015 0 40 HEAB O=C(C1CC1)N1CCC2(CC1)Cc1nc3c(c(=O)n1C2)CN(Cc1ccccc1)CC3 306133180 MEESHTXMOGDMBW-UHFFFAOYSA-N 418.541 2.377 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)N2CCC[C@@H]2Cn2cnc3ccccc32)c(C)o1 534462487 ODUXOGBCMGXPHV-CQSZACIVSA-N 402.476 2.151 0 40 HEAB Cc1noc(C)c1CN1C[C@@]2(COCCN(c3ncnc4ccccc34)C2)CC1=O 585103264 AQYSPYOZNBRQDV-JOCHJYFZSA-N 407.474 2.490 0 40 HEAB O=C1CN(C2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)C(=O)N1C1CC1 618256316 QVQBONMPGWAWBA-UHFFFAOYSA-N 413.499 2.420 0 40 HEAB O=C1NCCOCCOc2ccc(NCCc3ccccn3)cc2CN2CCC[C@H]1C2 643588731 JHEBDKPKHJYPFL-IBGZPJMESA-N 424.545 2.473 0 40 HEAB COc1cccc(-c2cc(C(=O)N(C)C3CN(c4cc5c(nn4)CCC5)C3)n(C)n2)c1 1888913388 IWGXUUAFYUQJQT-UHFFFAOYSA-N 418.501 2.335 0 40 HEAB COc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(OC)cc3)c2=O)cc1 1352362 ROEDYKULLGOXTF-UHFFFAOYSA-N 405.414 2.238 0 40 HEAB O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21 2068308 KYRBALUEXUYLGH-RXCRORICSA-N 412.239 2.470 0 40 HEAB COc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC 2634805 GXGXAZXNOLGFMD-PKNBQFBNSA-N 416.499 2.250 0 40 HEAB O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)N[C@@H]1CCS(=O)(=O)C1 3372831 YWMNPXGEIOVPIZ-SNVBAGLBSA-N 419.550 2.198 0 40 HEAB O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3607434 HEEBQWWFLURYMR-UHFFFAOYSA-N 416.499 2.175 0 40 HEAB CCCC1(CCC)NC(=O)N(CC(=O)N(C)CC(=O)Nc2ccc(C)cc2)C1=O 4475557 QGRRTLIIPVFCJS-UHFFFAOYSA-N 402.495 2.283 0 40 HEAB COC(=O)C1=NN[C@]2(c3ccc(Cl)cc3)C(=O)N(c3cccc(C)c3C)C(=O)[C@H]12 4811334 DXKGBRWHXUWSQX-KKSFZXQISA-N 411.845 2.474 0 40 HEAB O=C(Cc1cccc2ccccc12)NCC(=O)N1CCN(C(=O)c2ccccc2)CC1 5422411 TZBITSASKKGMPO-UHFFFAOYSA-N 415.493 2.483 0 40 HEAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)C(=O)N(CC)C1=O 5878598 YIUOXRVXCCJLCC-UHFFFAOYSA-N 401.341 2.243 0 40 HEAB CCn1c(SCC(=O)Nc2ccnn2C2CCCC2)nnc1N1CCOCC1 7788692 XZJIDFUHERWETC-UHFFFAOYSA-N 405.528 2.177 0 40 HEAB COC(=O)CN1C(=O)/C(=C/c2ccc(OC)c3cccc(OC)c23)N(C)C1=S 8091428 OPTMAFHCZWTDRI-UVTDQMKNSA-N 400.456 2.430 0 40 HEAB CCc1nn2c(=O)cc(CNc3cccc(S(=O)(=O)N4CCCC4)c3)nc2s1 8193011 URVOOOHCIGBRDJ-UHFFFAOYSA-N 419.532 2.110 0 40 HEAB O=C(Nc1nccs1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(C2(O)CCCCC2)nn1 8298411 JUCXYDQCHCXUKP-OAGGEKHMSA-N 416.551 2.235 0 40 HEAB biogenic,in-vitro COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(O)cc(C)n(C[C@H]2CCCO2)c1=O 9304593 ZTDOZWHXRJQAKC-XIKOKIGWSA-N 401.415 2.318 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2c(C)noc2C)cc1 9340850 NHPKRNOHGSKHQP-MRXNPFEDSA-N 406.464 2.042 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nnc(N)s2)ccc1C 9491148 LVZMDXVIEOZGJX-UHFFFAOYSA-N 415.566 2.190 0 40 HEAB CCOc1ccc(CNC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 10448664 CINBLRPBDAEDAF-UHFFFAOYSA-N 422.503 2.185 0 40 HEAB C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc2[nH]c(=O)c(=O)[nH]c2c1 10926561 GVQZTKDVYCDUGN-VIFPVBQESA-N 404.220 2.385 0 40 HEAB Cc1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c(C)c1 11858175 SUYUYUVBDCQOJV-CQSZACIVSA-N 408.501 2.417 0 40 HEAB Cn1ccnc1[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)c1ccc(Cl)cc1 12547628 ISTPVOHTWJINDL-MRXNPFEDSA-N 404.879 2.240 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)N[C@@H](c2ccccc2OC)c2nccn2C)cc1 12551747 RTWKFSBHOLVWAT-SFHVURJKSA-N 415.471 2.283 0 40 HEAB O=C([C@H]1COc2ccccc2C1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12753032 LVVMVLVAYMIWHH-OAHLLOKOSA-N 422.453 2.049 0 40 HEAB C[C@H](Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)NC[C@@H]1CCCO1 13013514 BVYMJMPLNLQNLJ-GWCFXTLKSA-N 413.450 2.036 0 40 HEAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(C(=O)C2CC2)CC1)c1ccccc1 14161372 RSSNYPGBQUKVDX-OAQYLSRUSA-N 405.498 2.109 0 40 HEAB O=C(NC1CCN(CC(=O)N2CCN(c3ccccc3F)CC2)CC1)c1ccccc1 14708384 ATDCUXLNHGOTEZ-UHFFFAOYSA-N 424.520 2.369 0 40 HEAB O=C(Cc1cccs1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 15884017 DXPBWALRLBJSII-UHFFFAOYSA-N 423.477 2.302 0 40 HEAB COCC(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)c3ccc(C)cc3)nc(O)c2C1 19135444 AVKINYUSNBCIEA-IBGZPJMESA-N 424.501 2.389 0 40 HEAB Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nc(C(C)C)cs3)C2)cnn1C 19716461 LKOFHXGBUVMZFM-ZDUSSCGKSA-N 411.553 2.348 0 40 HEAB COCC(=O)N1CCC[C@@H](c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)C1 19751935 OUWCKITXSDJWKG-MRXNPFEDSA-N 400.454 2.207 0 40 HEAB Cc1ccc(C)c(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)N(C)C)c1 20046994 IVJFJEXOSVMUOA-UHFFFAOYSA-N 424.611 2.154 0 40 HEAB COCCN1CNC2=N[C@H](c3ccc(OC)c(OC)c3)n3c(nc4ccccc43)N2C1 20101740 HMEDAZSYGGGDAO-FQEVSTJZSA-N 422.489 2.243 0 40 HEAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccccn2)N1CCN1CCOCC1 20308135 OXOPAUXGKFWVFW-LJQANCHMSA-N 409.417 2.205 0 40 HEAB COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(C(C)=O)cc3)=C2)cc1 20310773 APOYDOCEZZHHOZ-UHFFFAOYSA-N 413.455 2.400 0 40 HEAB C1=CC[C@H]([C@H]2NC3=NCN(CCN4CCOCC4)CN3c3nc4ccccc4n32)CC1 20556124 PPLXVXULBDMRMN-RXVVDRJESA-N 421.549 2.220 0 40 HEAB CN1CCc2nc(NC(=O)CCCN(C)S(=O)(=O)c3cccs3)sc2C1 27988698 GKEVDMSPADHTNR-UHFFFAOYSA-N 414.578 2.232 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2cc(OC)c(Br)c(OC)c2)CC1 32780776 HGIDUTZVBCIYFD-UHFFFAOYSA-N 401.257 2.381 0 40 HEAB CCc1nnc(NC(=O)CSC2=NC(C)=C(C(N)=O)[C@@H](c3ccccc3)N2)s1 33648059 QMBGEGSJLIVVMO-OAHLLOKOSA-N 416.532 2.232 0 40 HEAB COc1cn(-c2ccccc2)nc1C(=O)Nc1cccc([C@@]2(C)NC(=O)NC2=O)c1 40111103 ZJCGTUZIPDLAFK-OAQYLSRUSA-N 405.414 2.188 0 40 HEAB O=C(Nc1cccc(Cn2cccnc2=O)c1)NC1CCN(Cc2ccccn2)CC1 47734563 OIBVYKKZPIECSH-UHFFFAOYSA-N 418.501 2.473 0 40 HEAB CCCCCn1c(N2CCN(Cc3ccccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952417 XBRZBHSKQFBMKF-UHFFFAOYSA-N 424.549 2.244 0 40 HEAB COC(=O)c1ccc(CNC(=O)[C@@H](C)N2CCC(C(=O)N[C@H](C)C(C)C)CC2)cc1 58158675 LJTMJYSRAXZRKG-IAGOWNOFSA-N 417.550 2.351 0 40 HEAB CCC(=O)N[C@H]1CCCN(CCS(=O)(=O)c2ccc(Br)cc2)C1 58305334 HAMIUGZGUDIMNG-AWEZNQCLSA-N 403.342 2.213 0 40 HEAB COc1cccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1 89467192 YKAZAPVWNJQZDY-CMDGGOBGSA-N 402.472 2.368 0 40 HEAB CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@@]2(CNC(=O)C2)C1 91302649 IROFIJYCLPXMDL-OAQYLSRUSA-N 403.479 2.382 0 40 HEAB in-vitro COC(=O)[C@H](c1cccc(Br)c1)N(C)CC(=O)N1C[C@H](C)O[C@H](C)C1 95452460 INCLDNYGCRCVMH-AHIWAGSCSA-N 413.312 2.231 0 40 HEAB CN(C)CCN1[C@H]2CCN(C(=O)C(C)(C)C)CC[C@@H]2Oc2ccccc2S1(=O)=O 96145908 ONRWZGZFXQZOSC-IRXDYDNUSA-N 423.579 2.037 0 40 HEAB COc1ccc(N2CCC[C@@H](C(=O)N3CCc4cc(OC)c(OC)cc4C3)C2)nn1 96232092 POJDEJUJPXSULY-MRXNPFEDSA-N 412.490 2.304 0 40 HEAB C[C@H]1CC(C)(C)C[C@](CO)(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)C1 97138432 IPIFHXCDSUNYAH-MGPUTAFESA-N 411.568 2.117 0 40 HEAB COc1ccc(CNC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)cc1 224632769 SUOQIAONUCIQAV-UHFFFAOYSA-N 406.504 2.203 0 40 HEAB CSc1nnc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)s1 225861908 BLZYIRJPRNKGDU-JTQLQIEISA-N 420.925 2.079 0 40 HEAB Cc1cccc(Nc2ccc([C@@H]3CN(CCC(=O)N4CCOCC4)CCO3)nc2)n1 257317973 VLYQNOMFAWBSCZ-FQEVSTJZSA-N 411.506 2.151 0 40 HEAB O=C(NCC1CC1)[C@@]12CCCN(Cc3cccnc3)C[C@H]1CN(c1ncccn1)C2 306133034 LZTFWMNOCHPQIH-NZQKXSOJSA-N 406.534 2.116 0 40 HEAB COc1ncccc1CN1CCC[C@@H](c2nc3ccc(N4CCOCC4)cn3n2)C1 306141807 WGVDWZJVZYGVKJ-QGZVFWFLSA-N 408.506 2.349 0 40 HEAB Cc1cc(C)n(CCC(=O)NCCn2cc(-c3nc(-c4cccs4)no3)nn2)n1 390827146 FDOHCFDAPVNXFC-UHFFFAOYSA-N 412.479 2.076 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N[C@H](C)C(=O)N1CCN(c2ccccc2)CC1 408596935 VEOBTJIPKIRMBW-QGZVFWFLSA-N 417.531 2.019 0 40 HEAB O=C(COC(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccccc1Cl 408660138 KXPOQHRMNIVEPL-YDOWWZDFSA-N 404.850 2.243 0 40 HEAB COC(=O)c1ccc(OC)c(S(=O)(=O)NCc2nccnc2-c2ccco2)c1 575414242 HCWRFMLPQVWBAQ-UHFFFAOYSA-N 403.416 2.010 0 40 HEAB CCOc1ccccc1NC(=O)N1C[C@H]2CN(c3ncnc4c3ncn4C)C[C@@H]2C1 1888930284 HPHPJDCWASVVRT-HUUCEWRRSA-N 407.478 2.362 0 40 HEAB O=C(CN1Cc2ccccc2NC2(CCNCC2)CC1=O)N1Cc2ccccc2C1 2037988764 HMTAAXSSDXWUPW-UHFFFAOYSA-N 404.514 2.495 0 40 HEAB COCCN[C@@H]1CSC2(C1)CN(S(=O)(=O)c1cc(C)c(Cl)cc1C)C2 2056224816 XFCHFBDXRASZJX-AWEZNQCLSA-N 404.985 2.441 0 40 HEAB CCOc1cc(S(=O)(=O)N(C)C2CCCCC2)c(OCC)cc1-n1cnnn1 1325338 KCRHTNQZQVQBNU-UHFFFAOYSA-N 409.512 2.413 0 40 HEAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1 3489382 TXCXUXJXTNCZEF-UHFFFAOYSA-N 408.501 2.439 0 40 HEAB CN(C(=O)CSc1nnc(NC2CCCCC2)s1)[C@@H]1CCS(=O)(=O)C1 4164576 CLNNGBNYANPJFI-GFCCVEGCSA-N 404.583 2.020 0 40 HEAB CCOC(=O)c1cnc(SCC(=O)Nc2ccc(NC(=O)CC)cc2)nc1N 4171056 OKPDEFYZLKQVTP-UHFFFAOYSA-N 403.464 2.315 0 40 HEAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)cc1Cl 6540176 CFSADDGSVURJHE-UHFFFAOYSA-N 409.895 2.233 0 40 HEAB O=C(Cn1c2c(sc1=O)[C@H]1c3ccccc3OC[C@@H]1CS2)N1CCOCC1 6606377 MIGVWRFAGYLWKE-MLGOLLRUSA-N 404.513 2.015 0 40 HEAB CSCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C 7813967 GQJMKGVNOVOGIK-UHFFFAOYSA-N 402.538 2.186 0 40 HEAB CC(=O)N[C@H]1[C@H](Oc2ccccc2Cl)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O 8765275 MJADHBWXMYTWOV-OWQNAKTJSA-N 419.861 2.424 0 40 HEAB biogenic CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NCC2(c3ccccc3)CC2)cc1 8851493 PTCWXLLILDWBJW-UHFFFAOYSA-N 415.515 2.114 0 40 HEAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(O)c2)N1[C@H]1CCS(=O)(=O)C1 8917283 YNQWMAQDSYXNQF-SCLBCKFNSA-N 411.435 2.231 0 40 HEAB COc1ccc(N2C(=O)N=C(O)[C@]3(Cc4ccccc4N4CCN(C)C[C@H]43)C2=O)cc1 8995909 XGMSQGKASJXCND-WMZHIEFXSA-N 420.469 2.481 0 40 HEAB O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)Nc1ccccc1 9341587 JRCCUJZCMCZTAZ-KRWDZBQOSA-N 415.515 2.232 0 40 HEAB COc1cc(C2=NO[C@H](C(=O)Nc3cccc4ncccc34)C2)ccc1OCC(N)=O 9435880 XKJSQPDYCGJSGE-FQEVSTJZSA-N 420.425 2.239 0 40 HEAB COc1ccc(F)cc1COC(=O)CCCNC1=NS(=O)(=O)c2ccccc21 9787244 DCXARAJQWSPIDO-UHFFFAOYSA-N 406.435 2.396 0 40 HEAB Cc1cc(S(=O)(=O)NCCCn2nc(-c3ccncc3)ccc2=O)ccc1F 11746799 SJWRXAXDNVMBRT-UHFFFAOYSA-N 402.451 2.121 0 40 HEAB O=C(NCCC1=CCCCC1)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1 12030079 AZTCFZDCXOEWAM-SFHVURJKSA-N 411.545 2.268 0 40 HEAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)N2CCN(C(C)=O)CC2)cc1 12910152 HXZYPOBXAYBNNO-INIZCTEOSA-N 424.501 2.439 0 40 HEAB COc1ccc([C@H]2NC(=O)N3[C@H](c4ccc(OC)c(OC)c4)NC(=O)N23)cc1OC 17004206 CAJLUZHJUSFIBR-HDICACEKSA-N 414.418 2.384 0 40 HEAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OC(C)C 17167188 CVBHNSVVUZHIQQ-BOPFTXTBSA-N 420.487 2.378 0 40 HEAB CCN(Cc1cccc(F)c1)C(=O)CSc1nnc(SCC(N)=O)s1 19352105 VLVRQPOBBRJMJH-UHFFFAOYSA-N 400.526 2.395 0 40 HEAB CCN(c1ccc(OCC(=O)Nc2ccc(C(=O)OC)cc2)cc1)S(C)(=O)=O 19937781 ZGCKGKOGICJGLY-UHFFFAOYSA-N 406.460 2.277 0 40 HEAB COC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20007389 AHMNVLPPJIYQQI-SJLPKXTDSA-N 420.531 2.044 0 40 HEAB COc1ccc(N2C[C@H](C(=O)NCCNC(=O)c3ccc4cc[nH]c4c3)CC2=O)cc1 20726143 MUGQGXBXKXUIMC-QGZVFWFLSA-N 420.469 2.076 0 40 HEAB CN(C)S(=O)(=O)c1cccc(COC(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)c1 21131151 BLNGHECMNNZWOD-HNNXBMFYSA-N 420.462 2.172 0 40 HEAB COc1cc([C@@H](c2sc3ncnn3c2O)N2CCC(O)CC2)cc(OC)c1OC 22609952 KRRKWTRJENUPBS-HNNXBMFYSA-N 420.491 2.068 0 40 HEAB Cc1ccc(NC(=O)NC(=O)[C@@H](C)Sc2nnnn2C[C@@H]2CCCO2)c(C)c1 22764201 ZDPLUCQSTTWTTD-KGLIPLIRSA-N 404.496 2.298 0 40 HEAB COc1ccc(O[C@H](C)C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1 23023662 BTOCALSYPDIWRV-CQSZACIVSA-N 404.488 2.302 0 40 HEAB C[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccc(CN2CCOCC2)cc1 23958732 GDICWJUWBQPANL-SFHVURJKSA-N 411.502 2.450 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1Cl 30870973 BJXXVKDXHULVGT-UHFFFAOYSA-N 422.846 2.300 0 40 HEAB CNS(=O)(=O)Cc1ccccc1CNC(=O)C1(CC(=O)NC(C)(C)C)CCCC1 32465042 SXSQXNCYRUOBRW-UHFFFAOYSA-N 423.579 2.217 0 40 HEAB Cc1cc(C)n(-c2ccc(NC(=O)C3=NN(c4ccc(F)cc4)[C@H](C(N)=O)C3)cn2)n1 40088980 AXZZDFMJBJLGPC-SFHVURJKSA-N 421.436 2.082 0 40 HEAB COC(=O)c1cc(NC(=O)c2cccc(CN3CCOCC3)c2)cc(C(=O)OC)c1 44884755 APERBWUQWWAMKK-UHFFFAOYSA-N 412.442 2.344 0 40 HEAB CCOC(=O)N1CCN(C(=O)CN2CCN(c3ccc(C(C)C)cc3)C2=O)CC1 49026367 FYBQZAJWWIIUJM-UHFFFAOYSA-N 402.495 2.353 0 40 HEAB O=C(NC1CCN(C(=O)c2cn(-c3ccccc3)nn2)CC1)c1ccc2c(c1)OCO2 49405830 PXPWQTJVXIPKTD-UHFFFAOYSA-N 419.441 2.031 0 40 HEAB CN1C(=O)CCc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc21 72264750 PVNDCTLTOYOBKK-UHFFFAOYSA-N 403.479 2.246 0 40 HEAB O=C(Cc1ccc(O)cc1Cl)N1CCN(CC(=O)N2CCc3ccccc32)CC1 79110287 YTAZPYDOWBBOJM-UHFFFAOYSA-N 413.905 2.322 0 40 HEAB CCN(CC)S(=O)(=O)CCNC(=O)[C@@H](c1cc(Cl)cc(Cl)c1)N(C)C 84773498 UDHJPHYYOMTVCK-OAHLLOKOSA-N 410.367 2.384 0 40 HEAB COCc1cc(=O)c(O)c([C@H](CC(=O)OC)c2cc(OC)c(OC)c(OC)c2)o1 96114210 LCSIRYHPGNLSBW-CYBMUJFWSA-N 408.403 2.213 0 40 HEAB biogenic Cc1ccc(OCCNC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)cc1C 224555451 FUSBOOKPKFQBLT-UHFFFAOYSA-N 416.499 2.423 0 40 HEAB CCOc1ccccc1N(CC(=O)OC)S(=O)(=O)c1ccc2c(c1)OCCO2 224825177 WWZNOWJIBQXMNF-UHFFFAOYSA-N 407.444 2.225 0 40 HEAB C[C@@]1(c2cccc(-c3noc([C@H]4CC(=O)Nc5cc(F)ccc54)n3)c2)NC(=O)NC1=O 545654490 MLPPXAWEKOSSED-QKKBWIMNSA-N 421.388 2.404 0 40 HEAB Cc1ccccc1S(=O)(=O)N1CCC2(CC1)CO[C@@H](CN1CCC(O)CC1)C2 585103093 CTHRVBXJVHQOQL-LJQANCHMSA-N 408.564 2.012 0 40 HEAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(O)c3c(n2)CCCC3)c1 1129638645 AQTLPNUPNQVRTG-UHFFFAOYSA-N 410.883 2.217 0 40 HEAB Cc1nc2cc(F)ccc2c(=O)n1CC1CCN(C(=O)NC[C@H]2CCCO2)CC1 1888875716 KHLZQFNJXVKZLO-QGZVFWFLSA-N 402.470 2.445 0 40 HEAB Cn1nc2c(c1CN1C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3C1)CCCC2 1888904323 STDFGCBOXBYVOJ-IRXDYDNUSA-N 400.548 2.051 0 40 HEAB Cc1cn2nc(OCC3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)ccc2n1 1888913794 ZEVNPTBNNBVNMA-LJQANCHMSA-N 408.458 2.495 0 40 HEAB Cc1ccc(-c2nnn(CC(=O)Nc3cccc4ccccc34)n2)c(-n2cnnn2)c1 1361500 MBSNEAUXJFMCLM-UHFFFAOYSA-N 411.429 2.416 0 40 HEAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc2c(c1)OCCO2 3352715 XUHGUDHVVRFGLF-QGZVFWFLSA-N 402.472 2.173 0 40 HEAB CCOc1ccc(N2C[C@@H](NC(=O)NC[C@H]3COc4ccccc4O3)CC2=O)cc1 4373744 UVSFPHLMROOPHM-YJBOKZPZSA-N 411.458 2.330 0 40 HEAB CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4cc(C)nc(C)n4)CC3)C2=O)cc1 4738755 IQSBBKPKAQINRA-HXUWFJFHSA-N 423.517 2.336 0 40 HEAB CCOc1ccc(C(=O)Nc2c(N)nc(S[C@H](CC)C(=O)OC)[nH]c2=O)cc1 5082071 BIVQOFSBUYBGPA-GFCCVEGCSA-N 406.464 2.047 0 40 HEAB COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cs2)c(OC)c1 6680822 FZVGXFQCOPTZNA-UHFFFAOYSA-N 412.489 2.039 0 40 HEAB C[C@@H]1CCC[C@H](NC(=O)COCC(=O)N2CCN(c3ccccc3F)CC2)[C@@H]1C 6957218 MUOGLZDEIGLLJJ-LMMKCTJWSA-N 405.514 2.432 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)Nc1cccc(Br)c1 7069788 AHNZUPSNTQGANU-VIFPVBQESA-N 402.270 2.359 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(Cl)cc2F)CC1 8021336 SVDPZWKSNUPWHA-UHFFFAOYSA-N 401.847 2.231 0 40 HEAB C[C@@H](Sc1nnc(CNC(=O)c2ccco2)n1C)c1nc2ccccc2c(=O)[nH]1 8881564 ALZMZVDOZQXQSB-LLVKDONJSA-N 410.459 2.428 0 40 HEAB COc1ccc(NC(=O)CCc2c(C)nc(SCC(N)=O)nc2C)c(OC)c1 8986883 ZQRMNZIGXRJMEO-UHFFFAOYSA-N 404.492 2.259 0 40 HEAB Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 9263856 KZQKAZNMTIRHFO-UHFFFAOYSA-N 422.514 2.327 0 40 HEAB O=C(OCc1nc2ccsc2c(=O)[nH]1)c1cccc(S(=O)(=O)N2CCCC2)c1 9461590 SQJIFNZNXVDXON-UHFFFAOYSA-N 419.484 2.126 0 40 HEAB COCCCNC(=O)NC(=O)CSc1nnc(Nc2ccccc2OC)s1 9544998 COUYNXFRWBNCKA-UHFFFAOYSA-N 411.509 2.245 0 40 HEAB COc1ccccc1NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccc(C)cc1 9797084 OIIXZJWROSHIBH-VAWYXSNFSA-N 418.471 2.076 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)Nc2cc(C(=O)OC)ccc2C)Oc2ccccc21 10009151 JJBFBHJZSXDCNL-GOSISDBHSA-N 418.471 2.337 0 40 HEAB CCCOc1cc(N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)nc(C)n1 12224734 JNIXKXGGJQVPMP-UHFFFAOYSA-N 406.508 2.093 0 40 HEAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)[C@@H]1COc2ccccc2C1 12517397 SEVBBVLQDVTXQY-SFHVURJKSA-N 409.486 2.171 0 40 HEAB Cc1nc2c(C(N)=O)ncn2c(C)c1CCC(=O)N[C@@H](C)c1nc2ccccc2[nH]1 12628344 YOTMDMLYXWPOAP-LBPRGKRZSA-N 405.462 2.131 0 40 HEAB C[C@H](C(=O)Nc1c(F)cccc1F)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12887156 SMSPSLDDVRGKHY-OAHLLOKOSA-N 423.485 2.439 0 40 HEAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 12939706 LRRZBEPCRXZMAD-JOCHJYFZSA-N 424.432 2.358 0 40 HEAB COc1cc2s/c(=N/C(=O)c3cccc(S(C)(=O)=O)c3)n(C)c2cc1OC 13286789 KORJSDSOQPRXMX-VHEBQXMUSA-N 406.485 2.402 0 40 HEAB COc1ccc(CC2(CCc3ccncc3)C(=O)N(C)C(=O)N(C)C2=O)c(OC)c1 15228370 GRKFIMAJDMWMDK-UHFFFAOYSA-N 411.458 2.311 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)cc1 15270309 NJRZRABWAITVEM-UHFFFAOYSA-N 420.468 2.153 0 40 HEAB CC(=O)N1CCC(C(=O)NCCNc2nc(-c3ccncc3)cc3ncccc23)CC1 19016773 DSFPGJFAANZEKC-UHFFFAOYSA-N 418.501 2.478 0 40 HEAB COc1ccc(C2(C(=O)N3CCC[C@H]3c3ncc(C(N)=O)c(C)n3)CCOCC2)cc1 19755195 NSXCFLJQUKSKSR-IBGZPJMESA-N 424.501 2.304 0 40 HEAB O=C(NCC1CC1)c1ccc([C@@H]2CCCN(C(=O)Cn3nnc4ccccc43)C2)nc1 19767362 NZSHUASKSRXMAT-GOSISDBHSA-N 418.501 2.372 0 40 HEAB CC(C)[C@H]1CN(Cc2ccco2)CCN1Cc1nnnn1Cc1ccc2c(c1)OCO2 22914328 VAMKKIPVXYEJSM-LJQANCHMSA-N 424.505 2.386 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(Cc3nccn3C)C3CC3)C2)s1 32931895 CIRPJRJCWILELP-OAHLLOKOSA-N 422.576 2.382 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccccc2Cl)cc1OC 33660136 JNQLKGNGVSXANV-GFCCVEGCSA-N 412.895 2.340 0 40 HEAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)NCCN2CCCC[C@H]2C)C(C)C)c1 40107552 FEQQPXLECBVUBP-OXQOHEQNSA-N 405.539 2.449 0 40 HEAB CCC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NCC)c2)C1 50736530 AWEKITHDFPXKLY-NVXWUHKLSA-N 409.552 2.142 0 40 HEAB O=C(C[C@@H](CN1CCN(Cc2ccccn2)CC1)C(=O)O)Nc1c(F)cccc1F 71287095 YAWVYPYOEWICKU-HNNXBMFYSA-N 418.444 2.207 0 40 HEAB Cc1nc(C2CCN(C(=O)c3nc4ncccn4n3)CC2)nc(N2CCCC2)c1C 72337154 WBFNUAPSLLPGNI-UHFFFAOYSA-N 406.494 2.151 0 40 HEAB Cc1nc(C2CCN(C(=O)CCn3ccnc3C)CC2)nc(N2CCOCC2)c1C 72337182 UVHXMAJOHJIOPT-UHFFFAOYSA-N 412.538 2.231 0 40 HEAB CC(=O)c1sc(C2CCN(C(=O)c3cnc4sc(C)nn4c3=O)CC2)nc1C 72340175 GGCNKLQYCVUIJD-UHFFFAOYSA-N 417.516 2.447 0 40 HEAB CNc1cc([C@@H]2CCCN(C(=O)c3cc(C4CC4)on3)C2)nc(CN(C)C(C)=O)n1 72370167 ALHLXGSMJKATQM-OAHLLOKOSA-N 412.494 2.382 0 40 HEAB O=C(c1cc([C@@H]2CCCCN2C(=O)Cc2ccc(F)cc2)n[nH]1)N1CCOCC1 72380671 AGPCQNIUULLOJI-IBGZPJMESA-N 400.454 2.318 0 40 HEAB Cc1cc(C(=O)CN2CCN(CC(=O)NC3CC3)CC2)c(C)n1Cc1cccs1 84080270 HRYOKCSYSJICIB-UHFFFAOYSA-N 414.575 2.294 0 40 HEAB COC(=O)C[C@@H](NC(=O)c1ccc(-n2cnnc2)cc1)c1ccc(OC)cc1OC 95454181 BPJBCDWKANLVPI-GOSISDBHSA-N 410.430 2.319 0 40 HEAB CCc1c(C)nc2cc([C@H]3CCCN3C(=O)c3cnc4ccccn4c3=O)nn2c1O 100139250 RXFNWKMAMMCTGY-QGZVFWFLSA-N 418.457 2.291 0 40 HEAB CC(=O)N1CCc2ccccc2[C@H]1c1c(O)[nH]c(=O)n(-c2ccccc2Cl)c1=O 101000669 BELVHYSGHZBQGY-SFHVURJKSA-N 411.845 2.379 0 40 HEAB CN(c1ccccc1F)S(=O)(=O)c1cccc(C(=O)NCCN2CCCC2=O)c1 224164787 OBJADBAUGNGSJN-UHFFFAOYSA-N 419.478 2.003 0 40 HEAB CC1(C)Cc2cccc(OCC(=O)N[C@H]3C[C@@H]4C(=O)Nc5ccccc5N4C3)c2O1 225628123 NHZGWNYPOYQRPD-MAUKXSAKSA-N 407.470 2.495 0 40 HEAB CNc1nc([C@@H]2CCN(C(=O)CCc3ccccc3OC)C2)nc2c1CN(C)CC2 257249955 JKJOQEOXJLZYRP-QGZVFWFLSA-N 409.534 2.464 0 40 HEAB COc1ccccc1[C@@H](C)NC(=O)[C@H]1CCN(S(C)(=O)=O)c2ccccc2O1 260796049 RHNUGZMLHNBJQR-AUUYWEPGSA-N 404.488 2.490 0 40 HEAB Cc1ccccc1N(CCCC(=O)NC[C@H]1COc2ccccc2O1)S(C)(=O)=O 260888233 AAYNQTMXQWKBKV-KRWDZBQOSA-N 418.515 2.497 0 40 HEAB CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1nccs1 409163074 LOSRJLUGGOXPKY-UHFFFAOYSA-N 402.505 2.415 0 40 HEAB O=C(c1cncs1)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643556322 KTNRBUBICUJEBY-OAQYLSRUSA-N 415.515 2.276 0 40 HEAB COc1cc2c(cc1OC)[C@H](NC(=O)[C@H]1CCCN1c1ncnc3[nH]cnc13)CC2 1565524183 FENIQGXCXRXDQS-HUUCEWRRSA-N 408.462 2.143 0 40 HEAB COc1cc(OC)cc(C(=O)N2CCN(c3nc(O)c(F)c(C4CC4)n3)CC2)c1 1888888513 SVUSBJGILSZZHY-UHFFFAOYSA-N 402.426 2.178 0 40 HEAB COc1ccc(OC)c(N2C(=O)[C@@H]3[C@@H](C(=O)C(C)(C)C)N4N=CC=C[C@H]4[C@@H]3C2=O)c1 2398586 APZLAPIVUFZDQS-MGHWNKPDSA-N 411.458 2.033 0 40 HEAB CN(C)CCCN/C=C1/C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccccc21 3279727 ZSRSTBXTLVUDIH-CPNJWEJPSA-N 407.470 2.480 0 40 HEAB COCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cc(Cl)ccc2C)n(C)c1=O 4249474 SGSVIJRVURJJCH-GFCCVEGCSA-N 417.897 2.293 0 40 HEAB CCOc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccccc4OC)nc32)cc1 4518742 CSGBNJQIZTVVQY-UHFFFAOYSA-N 405.414 2.282 0 40 HEAB COC(=O)C1=NN[C@@]2(c3ccc(Cl)cc3)C(=O)N(c3cccc(C)c3C)C(=O)[C@@H]12 4811337 DXKGBRWHXUWSQX-IIBYNOLFSA-N 411.845 2.474 0 40 HEAB COc1cccc(CN(C)CC(=O)Nc2ccc(OC)c(S(=O)(=O)N(C)C)c2)c1 7679419 RFCAWHYKERLVSG-UHFFFAOYSA-N 421.519 2.025 0 40 HEAB COc1ccc(S(=O)(=O)NCCn2nc(-c3cccs3)ccc2=O)cc1C 8954886 NAQDITWRULVXOF-UHFFFAOYSA-N 405.501 2.267 0 40 HEAB COc1ccccc1[C@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(C)(=O)=O 9382232 RAJFCPFAEHZZMW-QGZVFWFLSA-N 423.516 2.177 0 40 HEAB COc1ccc(-c2nc3n(n2)[C@@H](C(=O)Nc2cc(OC)cc(OC)c2)CC(=O)N3)cc1 10153482 KZEBLTWGNHBZGM-QGZVFWFLSA-N 423.429 2.493 0 40 HEAB COC(=O)c1ccc(NC(=O)Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)cc1 11666379 XMRFNBHGEVVRJZ-UHFFFAOYSA-N 421.388 2.122 0 40 HEAB Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1nccs1 11758348 LYNAYCIMSUCQQP-UHFFFAOYSA-N 418.529 2.427 0 40 HEAB CC(=O)Nc1c(C)cccc1C(=O)OCC(=O)N(CCC(N)=O)c1ccc(F)cc1 11946812 ZQJGRCOCKOGNAG-UHFFFAOYSA-N 415.421 2.158 0 40 HEAB C[C@H](C(=O)N1CCC[C@]2(C1)NC(=O)c1ccccc1N2)n1ncc2ccccc2c1=O 12089290 YQUXVFIJBZWWLP-IQMFZBJNSA-N 417.469 2.132 0 40 HEAB CCN(CC(=O)Nc1cccc(OC)c1)C(=O)CN1C(=O)[C@H](C)Oc2ccccc21 12782369 YSIRNGZXBDNFLV-HNNXBMFYSA-N 411.458 2.296 0 40 HEAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(C[C@@H](O)COc2ccccc2)C1=O 12847170 ULWDDDIOUKPLNR-OPAMFIHVSA-N 412.442 2.055 0 40 HEAB COc1cc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc(OC)c1OC 12995596 YRYQYBHZVOEODX-UHFFFAOYSA-N 409.442 2.299 0 40 HEAB C[C@@H](OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccc2c(c1)OCO2 13683181 ZMBDZOIBBVWJJN-GFCCVEGCSA-N 409.398 2.155 0 40 HEAB O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 14075463 QMOMFLVYGAVCMO-XNTDXEJSSA-N 423.494 2.287 0 40 HEAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCCCn1ccnc1 16479537 WFMUXSZHJNFLJQ-UHFFFAOYSA-N 412.515 2.281 0 40 HEAB CCN1CCN([C@H](c2cccc(OC)c2OC)c2nnnn2Cc2ccco2)CC1 19528047 SOJXGNDKQPFHNF-LJQANCHMSA-N 412.494 2.059 0 40 HEAB Cc1nc(C)n(CCC(=O)N2CCO[C@H](c3nccnc3-c3cccc(F)c3)C2)n1 19693209 OQBIQHPMQPPLGY-SFHVURJKSA-N 410.453 2.481 0 40 HEAB CNc1nc([C@@H]2CCCN(C)C2)nc2c1CN(C(=O)CC1(O)CCCCC1)CC2 19710552 MWGAWBDZDNRLNI-MRXNPFEDSA-N 401.555 2.298 0 40 HEAB CC(=O)Nc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c1 20245404 MULHDAXHDYOCLD-UHFFFAOYSA-N 408.455 2.036 0 40 HEAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@H]1c1ccccc1 20636916 CFNCQLHKNUXGSO-UXHICEINSA-N 424.476 2.354 0 40 HEAB COc1cc2c(cc1OC)CN([C@@H]1CC(=O)N(c3ccc(NC(C)=O)cc3)C1=O)CC2 22609202 PWXKPOSKJYWHLA-LJQANCHMSA-N 423.469 2.352 0 40 HEAB O=C(c1cc(S(=O)(=O)Nc2cc(Cl)ccc2-n2cncn2)c[nH]1)N1CCCC1 26534940 AWEWASGRJMGLAM-UHFFFAOYSA-N 420.882 2.286 0 40 HEAB COc1cccc(C(=O)N2CCN(C(=O)c3nn(-c4ccccc4)nc3C)CC2)c1 29111761 FBZJGBVTSMUEAN-UHFFFAOYSA-N 405.458 2.183 0 40 HEAB CCN(CC(F)(F)F)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 32809939 NFXCSVRPSQSHIG-UHFFFAOYSA-N 414.833 2.385 0 40 HEAB COc1ccc(OC)c([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)c1 33271413 FOYQYLUKSLVYCX-OAHLLOKOSA-N 419.445 2.418 0 40 HEAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 36007870 UHAUCIAEIFNMAE-JHJVBQTASA-N 410.902 2.091 0 40 HEAB C[C@H](C(=O)N(C)C1CCCCC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 37470485 WXRKWAULHJBVOU-MRXNPFEDSA-N 411.543 2.312 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)N1CCN(C(=O)[C@@H]2C[C@@H]2c2cccs2)CC1 38490388 NZVNTGRLIMPOCI-LSDHHAIUSA-N 411.483 2.131 0 40 HEAB CCN(CC)CCCNC(=O)C1CCN(CC(=O)N(C)Cc2ccsc2)CC1 40127619 JDKQLRQBRUVLBP-UHFFFAOYSA-N 408.612 2.267 0 40 HEAB CCOc1ccc(CCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 44851496 BIZXBPBVWBKKBU-FQEVSTJZSA-N 418.515 2.361 0 40 HEAB C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCN(c2ccccc2Cl)CC1 57406237 DLZVPWXFBXLPLW-AWEZNQCLSA-N 422.938 2.137 0 40 HEAB Cc1nc(C)c(C(=O)N2CCC3(CC2)CN(S(C)(=O)=O)Cc2ccccc2O3)o1 72394365 ULFFZBWPULKUKK-UHFFFAOYSA-N 419.503 2.120 0 40 HEAB CSCC[C@](C)(O)CNC(=O)C(=O)Nc1ccc2c(c1)N(C(=O)C(C)C)CCC2 77099810 YMIZWKNOXPTZFA-NRFANRHFSA-N 421.563 2.181 0 40 HEAB O=C(c1cc2ccccc2oc1=O)N1CCN(C(=O)c2cnn3ccccc23)CC1 77101278 GIDFTZZDTUBWFK-UHFFFAOYSA-N 402.410 2.039 0 40 HEAB CN1C(=O)c2ccc(NC(=O)CN(CCN3CCCC3)c3ccccc3)cc2C1=O 79016402 LEQPADOCXOYZLE-UHFFFAOYSA-N 406.486 2.453 0 40 HEAB O[C@@H](CN1CCN(c2cc(C(F)(F)F)nc(-c3ccccn3)n2)CC1)[C@H]1CCCO1 79076634 TVAPYPRYQXODOA-JKSUJKDBSA-N 423.439 2.219 0 40 HEAB O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)NCc2ccccn2)CC1 100927277 HPQRWLWHTSPRMH-IZAXUBKRSA-N 408.502 2.050 0 40 HEAB C[C@@H]1CCc2c(sc(N3C(=O)[C@@H]4[C@@H]5CC[C@H](O5)[C@@H]4C3=O)c2C(=O)NC2CC2)C1 102340803 LFLKOJFMBCEENL-DLQNARCJSA-N 400.500 2.432 0 40 HEAB CN(C)c1cc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cnn1 206724650 PEIJQNWJGRIVAG-UHFFFAOYSA-N 415.441 2.072 0 40 HEAB COc1ccc(S(=O)(=O)NCCSc2ccccc2)cc1N1C(=O)CCC1=O 224310990 VOBVSKVBRVLQHI-UHFFFAOYSA-N 420.512 2.419 0 40 HEAB CC(=O)NC1CCN(C[C@@]2(O)CCCN(C(=O)c3cc4ccccc4[nH]3)CC2)CC1 257313756 UTZNELZVKHTPOI-HSZRJFAPSA-N 412.534 2.126 0 40 HEAB Cc1nc(COC[C@H]2CCS(=O)(=O)C23CN(C(=O)c2cccc(O)c2)C3)cs1 306125985 DIHNCDIWYZGEPC-OAHLLOKOSA-N 422.528 2.003 0 40 HEAB CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1nccs1 409160826 ZPULYQXMHVHQTH-UHFFFAOYSA-N 416.532 2.344 0 40 HEAB O=C1NC(=O)c2cc(C(=O)N3CCC(c4n[nH]c(-c5ccccc5)n4)CC3)ccc21 517099599 FOFCCOQMPSWVEE-UHFFFAOYSA-N 401.426 2.375 0 40 HEAB COC1(c2nc(CC(F)(F)F)no2)CCN([C@H](C(N)=O)c2ccc(F)cc2)CC1 576007425 NYUVHMSOSPBQEQ-AWEZNQCLSA-N 416.375 2.478 0 40 HEAB Cc1ccccc1S(=O)(=O)N1CCC2(CC1)CO[C@H](CN1CCC(O)CC1)C2 585103089 CTHRVBXJVHQOQL-IBGZPJMESA-N 408.564 2.012 0 40 HEAB CCOc1ccc(C(=O)N2C[C@@H]3CN(c4ccc5nnc(CC)n5n4)C[C@@H]3C2)cc1 1888921677 UFTQVZSXCZXSMO-CALCHBBNSA-N 406.490 2.294 0 40 HEAB COc1cc([C@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 1532026 YJGVMLPVUAXIQN-XCXWGBRNSA-N 414.410 2.409 0 40 HEAB COc1ccccc1N1CCN([C@@H]2CC(=O)N(c3ccc(F)cc3F)C2=O)CC1 2644870 PBDIAXFGURKDCS-GOSISDBHSA-N 401.413 2.428 0 40 HEAB C[C@H]1CN(C(=S)NC(=O)C2CCCC2)CCN1C(=S)NC(=O)C1CCCC1 3281271 FVHXDMVABQSSAJ-ZDUSSCGKSA-N 410.609 2.175 0 40 HEAB CCNC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2)c(OC)c1 3365036 VNXKXXXGWFSIKS-UHFFFAOYSA-N 404.394 2.145 0 40 HEAB CN1CCC(N(C)C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)CC1 5668683 HVNFVVVLSLNAAQ-UHFFFAOYSA-N 401.532 2.331 0 40 HEAB Cc1nc(C)c(C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)s1 6367362 XFPJBWNZZKBAPO-UHFFFAOYSA-N 401.366 2.089 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC1CCCC1 6762920 FMKQEODPDRTFOG-QGZVFWFLSA-N 416.927 2.245 0 40 HEAB Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1 7345150 ZVDFLIWGQJMBID-UHFFFAOYSA-N 406.479 2.128 0 40 HEAB CCN(C(=O)CNc1cccc(C)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 7953823 OFHRIFSDYGRBAW-UHFFFAOYSA-N 421.501 2.249 0 40 HEAB CCCCc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCNC(=O)C3)c2)cc1 7990033 OGTCVEINBLOSMM-UHFFFAOYSA-N 415.515 2.402 0 40 HEAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc(F)c(F)c1 8035180 BDGWVDURMDTJRK-UHFFFAOYSA-N 412.414 2.433 0 40 HEAB COc1ccc2c(CCNC(=O)C3CCN(c4ncnc5[nH]cnc45)CC3)c[nH]c2c1 8764330 KBJBHLLTPLKHGA-UHFFFAOYSA-N 419.489 2.418 0 40 HEAB biogenic COc1ccc(S(=O)(=O)NCCn2nc(-c3ccccc3)ccc2=O)cc1F 9660982 SORWRNNAHQWXCY-UHFFFAOYSA-N 403.435 2.037 0 40 HEAB COc1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)N(C)C)cc1OC 10505526 YZICICTUBKWHGN-MRXNPFEDSA-N 422.503 2.056 0 40 HEAB O=C(NCCc1nnc2ccccn12)c1nn(Cc2ccccc2)c(=O)c2ccccc12 11546109 BAJQCLKPDPVSJI-UHFFFAOYSA-N 424.464 2.460 0 40 HEAB O=C(Nc1ccc(F)cc1F)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1 12029936 HZVPLPBWFVDECI-AWEZNQCLSA-N 415.439 2.178 0 40 HEAB CCOc1ccc(C(=O)N2CCN(c3ccc(-n4cccn4)nn3)CC2)cc1OCC 13008803 LTVWQRTYNXJDHO-UHFFFAOYSA-N 422.489 2.422 0 40 HEAB COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(F)ccc2OC)cc1OC 16188187 DICSTEVNEBSKMY-UHFFFAOYSA-N 412.439 2.111 0 40 HEAB CN(C)[C@H](CNC(=O)Cn1nc(O)c2ccccc2c1=O)c1ccccc1Cl 17702514 XBBUATJQNBTJQE-QGZVFWFLSA-N 400.866 2.175 0 40 HEAB Cc1c(CN2CCO[C@](Cc3cccc(-c4cccnc4)c3)(C(N)=O)C2)cnn1C 19553738 MEPKHBJJUHDRRF-QHCPKHFHSA-N 405.502 2.090 0 40 HEAB Cc1sc2ncnc(N3CCC(C(=O)N[C@H](C)CN4CCOCC4)CC3)c2c1C 19716435 KDHGTGQOPXHRLI-CQSZACIVSA-N 417.579 2.361 0 40 HEAB CC(C)OCC(=O)N1CC[C@H](c2cc(C(=O)N3CCN(C)CC3)c3ccccc3n2)C1 19760936 GVRRPVSVCPXNER-SFHVURJKSA-N 424.545 2.363 0 40 HEAB COc1ccc(CCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 19934469 KRDQPHLJGUKUQS-SFHVURJKSA-N 424.906 2.235 0 40 HEAB COC(=O)c1ccc(CSc2nnc(NC(=O)c3cn(C)nc3OC)s2)o1 21011240 XKJXHKWQSYWCQY-UHFFFAOYSA-N 409.449 2.204 0 40 HEAB COc1ccc(C)cc1NC(=O)C(=O)NC[C@H](c1ccc(C)cc1)N1CCN(C)CC1 22582834 DICLFCOSZDFPEZ-OAQYLSRUSA-N 424.545 2.355 0 40 HEAB COc1ccc(CCN2CCN([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 22972153 OYYPQKRJONCDGI-NRFANRHFSA-N 411.477 2.327 0 40 HEAB CN(C)S(=O)(=O)c1ccc(CNC(=O)Cc2cnn(-c3ccccc3)c2)s1 25087765 FDWDBXVBKFLJGZ-UHFFFAOYSA-N 404.517 2.043 0 40 HEAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)N(C)C)cc2C)c1 28207557 OSASCBYGKNSSKJ-UHFFFAOYSA-N 405.476 2.221 0 40 HEAB COc1ccccc1Nc1nnc(SCc2ccc(OC)c(OC)c2)n(N)c1=O 28536040 DLTKEMXXOXRFSS-UHFFFAOYSA-N 415.475 2.414 0 40 HEAB Cn1cc(C(=O)NCCNC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)c2ccccc21 32072756 IKDJFRBXYAJVBP-HNNXBMFYSA-N 422.460 2.217 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccccc2Cn2ccnc2)cc1 32904446 PRXDCLPPSPXCDJ-QGZVFWFLSA-N 412.515 2.223 0 40 HEAB O=S(=O)(Nc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)N2CCCC2)c1 35310812 RAJIQLKAAJLDBS-UHFFFAOYSA-N 424.500 2.043 0 40 HEAB CCc1nnc(NC(=O)c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)s1 35315554 KDJOVGHCBWRCIA-UHFFFAOYSA-N 416.854 2.295 0 40 HEAB O=C(CN1CCN(C(=O)COc2ccc3c(c2)CCC3)CC1)Nc1ccc(F)cc1 36384765 MQEJTSUDOSOASN-UHFFFAOYSA-N 411.477 2.476 0 40 HEAB COc1ccc(NC(=O)Cn2c(=O)n(CC(C)C)c(=O)c3ccccc32)cc1OC 40478602 YBJKQJJPHIALJK-UHFFFAOYSA-N 411.458 2.475 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1cn(C)c(C)n1 58191337 GDAMOJLDGKWVQD-UHFFFAOYSA-N 412.537 2.012 0 40 HEAB Cc1c2c(=O)n(-c3ccc(Cl)cc3)[nH]c2cc(=O)n1CCCN1CCOCC1 59707491 PKAPEJRTUINHMD-UHFFFAOYSA-N 402.882 2.165 0 40 HEAB Cc1cc(-c2cnc(N3CCC[C@@H](O)C3)nc2-c2ccc(N3CCOCC3)nc2)on1 72337000 GGEBIUYOQUPJOV-QGZVFWFLSA-N 422.489 2.300 0 40 HEAB CCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)NC2(c4ccc5c(c4)OCO5)CCCC2)[C@@H]3C1=O 72346548 SJVNKLMYHKLWMS-CVFMPKEZSA-N 410.470 2.103 0 40 HEAB COCCn1nc([C@H]2CCCN(C(=O)NCc3cccs3)C2)n(C2CC2)c1=O 77151206 VBXBVSXRFNKFML-AWEZNQCLSA-N 405.524 2.177 0 40 HEAB O=C(NC[C@@H]1CC(=O)N(CCc2ccccc2)C1)Nc1cccc(N2CCNC2=O)c1 79059896 ICVAMPDPAIWYEL-SFHVURJKSA-N 421.501 2.429 0 40 HEAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)NCC3(C)OCCO3)ccc2Cl)C1 89929826 XBOCPIRMMIXOPD-CYBMUJFWSA-N 416.927 2.253 0 40 HEAB Cc1ccc([C@H]2[C@H](C(=O)NCCCn3cnc4ccccc43)OCC(=O)N2C)cc1 96181438 OZZPFSOFJGYROW-FCHUYYIVSA-N 406.486 2.450 0 40 HEAB COC(=O)CN1C(=O)C(C)(C)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21 96182194 GVORTUMNXYAQFJ-UHFFFAOYSA-N 406.435 2.424 0 40 HEAB O=C(c1ccc2ccccc2n1)N1CCC[C@@]2(COCCN(Cc3c[nH]nn3)C2)C1 96228854 CGZSBPOVBOTDQV-QFIPXVFZSA-N 406.490 2.108 0 40 HEAB COc1ccc(C(=O)NC[C@@]23C=C[C@H](O2)[C@@H]2C(=O)N(c4ccccc4C)C(=O)[C@H]23)cc1 100569329 SULVGPFUVHLPQU-AZXNSQLWSA-N 418.449 2.247 0 40 HEAB COc1nn(Cc2cc(O)n3nc(-c4ccccn4)cc3n2)c(=O)c2ccccc12 100745618 WXPGANKHNGFEDF-UHFFFAOYSA-N 400.398 2.264 0 40 HEAB O=C(/C=c1/[nH]c(=O)/c(=C\c2cnn(Cc3ccccc3Cl)c2)s1)c1ccncc1 104548247 LTHDYPVXESDYSY-ZERQYDHYSA-N 422.897 2.222 0 40 HEAB COc1cccc(CCCNC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)c1 223214728 VTHXJAIZVKLKKV-UHFFFAOYSA-N 408.495 2.345 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc2c(c1)OCO2 225028361 VPMPDXQQEDVIMP-UHFFFAOYSA-N 406.460 2.246 0 40 HEAB O=C(Cc1noc2ccccc12)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1 225758566 QTKZHDWYRAVUNT-UHFFFAOYSA-N 404.426 2.237 0 40 HEAB C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCc1nnc2ccc(-c3ccsc3)nn12 240122705 WHNWBNHQOVIBFA-LLVKDONJSA-N 402.480 2.382 0 40 HEAB CC(=O)N1CCN(C(=O)[C@H]2C[C@H]3CC[C@@]2(C)C[C@@]32NC(=O)c3ccccc3O2)CC1 253595680 HKHODLOIBLQUOW-VIRUWPMXSA-N 411.502 2.022 0 40 HEAB CC(=O)N[C@@]12CN(C(=O)c3cccnc3)CC[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2 257205640 AZZKSPOXKAYVHL-MQSCRBSSSA-N 406.486 2.022 0 40 HEAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)Cn4cccnc4=O)C3)o2)cc1 257259576 KYYONACWNBLIBV-KRWDZBQOSA-N 408.458 2.237 0 40 HEAB COc1ccccc1CC(=O)N1CC[C@H](c2nc(C)c(CC(=O)NC3CC3)c(C)n2)C1 257266023 MBHBWGZFPNHZFC-SFHVURJKSA-N 422.529 2.482 0 40 HEAB O=C(c1cc(O)nc(-c2ccc(F)cc2)n1)N1CC[C@]2(COCc3cncnc32)C1 306137449 QWMLKRWMVKNSIW-OAQYLSRUSA-N 407.405 2.092 0 40 HEAB Cc1nc(C(=O)N2CCO[C@@H](c3cn4c(N5CCOCC5)cccc4n3)C2)cs1 306138862 SJOYJGXZUNJZFE-QGZVFWFLSA-N 413.503 2.150 0 40 HEAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCn1cccn1 524733339 IWKUZCNRSOJTAO-NRFANRHFSA-N 415.453 2.204 0 40 HEAB COc1ccc(S(=O)(=O)N2C[C@@H]3CN(c4cc(C5CC5)ncn4)C[C@@H]3C2)cc1F 1888891032 JWJYWADJYHZERP-GASCZTMLSA-N 418.494 2.259 0 40 HEAB CCc1nnc2ccc(N3C[C@H]4CN(C(=O)c5ccc(OC)c(F)c5)C[C@H]4C3)nn12 1888919564 PVGIKXYSSAXOKK-GASCZTMLSA-N 410.453 2.043 0 40 HEAB Cc1nc(CO[C@@H]2CN(S(=O)(=O)c3sccc3C)[C@@H]3COC[C@H]23)cs1 2055718387 PEXGWBXFSLJWST-RRFJBIMHSA-N 400.547 2.426 0 40 HEAB CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)N(NC(=O)c2cccc(F)c2)C1=S 1073433 NBOKNJBAEVQOFU-INIZCTEOSA-N 414.462 2.317 0 40 HEAB COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2c(C)cccc2C)cc1OC 2620167 WZLHBUSAFPNNHV-UHFFFAOYSA-N 400.431 2.232 0 40 HEAB CCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2CCOC 2659702 CAQBGBVWJBALIK-UHFFFAOYSA-N 403.822 2.228 0 40 HEAB Cc1cccc(OCCOC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1 3390289 CNLXKNITTVEBPT-UHFFFAOYSA-N 405.472 2.252 0 40 HEAB CN(CC(=O)NCc1ccc2c(c1)OCO2)CC(=O)Nc1ccc(F)c(F)c1F 3439634 VPRJBVOPXSUHPP-UHFFFAOYSA-N 409.364 2.019 0 40 HEAB CCC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N 4161174 OOVUODIRMIKMOU-LBPRGKRZSA-N 421.523 2.143 0 40 HEAB Cc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](C)c3nnnn3Cc3ccco3)cc2c1 4850425 LCDRZRWWYZLBIL-INIZCTEOSA-N 422.489 2.410 0 40 HEAB CCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)NCc3ccccc3)cc2)C1 5864078 DIVDUOWXNAVRNP-GOSISDBHSA-N 409.486 2.261 0 40 HEAB COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CSc1nnc(C(F)(F)F)n1C 7293917 ALRFOZBYBVQLHI-GFCCVEGCSA-N 414.409 2.053 0 40 HEAB NC(=O)CSc1nnc(SCC(=O)NCCc2c[nH]c3ccccc23)s1 7334551 OAXJRRSZJBLJHW-UHFFFAOYSA-N 407.546 2.048 0 40 HEAB CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c(F)c1 8130496 WVZUCFCYXKWMHI-OAQYLSRUSA-N 411.389 2.197 0 40 HEAB CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 8488406 ZDADBIPRYSLBQP-ORGXJRBJSA-N 407.495 2.365 0 40 HEAB biogenic CNC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Cl)C2=O)cc1 8503210 UUAOIJMMBDFRTF-FQEVSTJZSA-N 414.849 2.105 0 40 HEAB O=C(CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)N1CCNC1=O 9218267 IRCHFEODOFSCLQ-UHFFFAOYSA-N 411.028 2.448 0 40 HEAB COc1ccc(S(=O)(=O)CCC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1 10219485 VLOMGVPFDMIPCI-UHFFFAOYSA-N 408.501 2.147 0 40 HEAB COc1cc(-c2noc(Cn3nnn(-c4cccs4)c3=O)n2)ccc1OC(F)F 10815150 PYCSAXMTCSGBML-UHFFFAOYSA-N 422.373 2.199 0 40 HEAB CNS(=O)(=O)c1ccc(CCC(=O)NCCCn2cnc3ccccc32)cc1 12490684 QZHVYPZLMLVGJT-UHFFFAOYSA-N 400.504 2.084 0 40 HEAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCCCN2CCOCC2)cc1 12520853 HZEVGDQYPFDVAG-UHFFFAOYSA-N 417.531 2.248 0 40 HEAB C[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NCc1cccc(NC(=O)C2CC2)c1 12769331 ILMUSPZSWHGYCO-CYBMUJFWSA-N 419.478 2.157 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)CCc3ccco3)CC2)cc1 12775680 OOTQPCWGOWOVKY-UHFFFAOYSA-N 419.503 2.140 0 40 HEAB CNC(=O)c1cccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)c1 12854634 CCLURUHSFZPELT-UHFFFAOYSA-N 417.487 2.092 0 40 HEAB COc1cc(OC)cc(C(=O)NCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c1 12911495 MBBSKAKRTWDKAE-ZDUSSCGKSA-N 400.431 2.082 0 40 HEAB Cc1ccc(O[C@@H](C)C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 12923385 OFPZCRVQJPZCTH-SFHVURJKSA-N 402.516 2.437 0 40 HEAB COC(=O)c1ccccc1NC(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl 15858287 JQMPUYZGESTMTB-UHFFFAOYSA-N 422.846 2.445 0 40 HEAB Cc1ccc(NC(=O)CN(C)C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 15916860 IYLNETSEIMKRGQ-INIZCTEOSA-N 423.469 2.216 0 40 HEAB O=C(c1cccnc1)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(C2CCCCC2)C3)C1 19337359 XTJVCWHOLFKIFW-QGZVFWFLSA-N 407.518 2.485 0 40 HEAB C[C@H]1CCc2onc(C(=O)N3CCC[C@@H](c4nc(O)c5c(n4)CCN(C)C5)C3)c2C1 19497116 FFVKRDIZNWKYLF-UONOGXRCSA-N 411.506 2.303 0 40 HEAB Cc1cc(C)n(CC(=O)N2CCC(C(=O)c3cnn(-c4ccccc4)c3N)CC2)n1 19573294 OXICFWBJCWPZJP-UHFFFAOYSA-N 406.490 2.389 0 40 HEAB Cc1nonc1CN(C)C(=O)c1ccc(C2CCN(C(=O)c3ccccn3)CC2)nc1 19708109 ZMNQTTNHXMXVDZ-UHFFFAOYSA-N 420.473 2.460 0 40 HEAB Cn1cnc(S(=O)(=O)N2CC[C@H]3[C@H]2CCCCC(=O)N3Cc2ccccc2F)c1 19713170 UHLQKFBQZJGOQQ-ZWKOTPCHSA-N 420.510 2.294 0 40 HEAB COc1ccc(NC(=O)c2cnc([C@@H]3CCN(C(=O)c4ccnn4C)C3)nc2C)cc1 19766155 LTDNTNMRUGKOKM-OAHLLOKOSA-N 420.473 2.409 0 40 HEAB COc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)c1OC 21726368 LTLFPWZDNBXMIY-CQSZACIVSA-N 419.445 2.418 0 40 HEAB Cc1ccc(C)c(NC(=O)CN2CCN(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)c1 22932309 CHMYIDMMRHRRIJ-KDURUIRLSA-N 400.567 2.364 0 40 HEAB O=C([C@@H]1COc2ccccc2O1)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)CC1 27576950 DGDUZMKRPZIHKB-UEXGIBASSA-N 410.445 2.440 0 40 HEAB COc1c2c(c(NC(=O)CCc3c(C)nn(C)c3C)c3c1OCO3)CCN(C)C2 32123858 RQTQGFJWECHGBP-UHFFFAOYSA-N 400.479 2.333 0 40 HEAB biogenic COc1ccc(N2C[C@@H](C(=O)Nc3n[nH]c(-c4ccccc4OC)n3)CC2=O)cc1 32913567 UHVWPYQWGSEEBY-ZDUSSCGKSA-N 407.430 2.481 0 40 HEAB COc1ccccc1N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2ccnn2C(C)C)CC1=O 32957594 YCUKUELSMGDICU-LSDHHAIUSA-N 414.462 2.396 0 40 HEAB COc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC[C@@H](C)C3)[nH]c(=O)c21 40388880 YJBZJDFIHHFIGG-OLZOCXBDSA-N 411.462 2.079 0 40 HEAB CN(C)C[C@H](CNC(=O)Nc1ccc(S(C)(=O)=O)cc1)[C@H](O)c1ccccc1 43417387 BXIPUSUOOMGYIH-QFBILLFUSA-N 405.520 2.123 0 40 HEAB CC(C)(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1 57121777 CTHXDCYGWXIXKB-UHFFFAOYSA-N 410.517 2.419 0 40 HEAB Cc1cccc(N2CCN([C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1C 58157866 XXVZUZPFBJYFQM-QGZVFWFLSA-N 416.547 2.100 0 40 HEAB O=S(=O)(/C=C/c1ccccc1)NCC1CCN(S(=O)(=O)c2cccnc2)CC1 70924397 SSSGNUWPYSSWSW-GXDHUFHOSA-N 421.544 2.073 0 40 HEAB COc1ccc2c(c1)NC1(CCN(C(=O)CCc3ccccc3)CC1)NS2(=O)=O 72327964 QPZMAIRPNPLCNZ-UHFFFAOYSA-N 415.515 2.351 0 40 HEAB COc1ccc(OCCc2cc([C@H]3CCN(C(=O)c4ccc(=O)n(C)c4)C3)n[nH]2)cc1 72371647 DLEDNUZSPXFRRU-INIZCTEOSA-N 422.485 2.368 0 40 HEAB O=C(Cn1cnc2c(F)cc(Br)cc2c1=O)N1CCO[C@@H]2CCCC[C@@H]21 79072924 BXGHUABYEXTOGP-LSDHHAIUSA-N 424.270 2.468 0 40 HEAB Cn1cccc1C(=O)N1CCC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C1 95444188 JDSSCAUKAFBFJW-SJORKVTESA-N 418.538 2.393 0 40 HEAB C[C@@H](NC(=O)[C@H]1CCN1S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 97133753 FDKNUIHNUVRPKS-RHSMWYFYSA-N 402.472 2.098 0 40 HEAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 100517918 JDKNTCHPCSEBHB-JJQLJVSZSA-N 400.434 2.310 0 40 HEAB BrC1=C[C@H]2[C@@H]([C@@H]3C=C[C@]2(Br)C32OCCO2)C12OCCO2 100587833 OACWTABPPHVWEL-GAIPPQHRSA-N 406.070 2.331 0 40 HEAB Cn1cc([C@@H](C(=O)O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccc(C(=O)O)cc21 100793127 SZRRBJHRSLLJNV-YHQOMNDMSA-N 421.453 2.283 0 40 HEAB C[C@H](Nc1ncc2c(=O)n(-c3ccc4c(c3)OCO4)c(=O)[nH]c2n1)c1ccccc1 102331742 RHJGNTMNUSINMS-LBPRGKRZSA-N 403.398 2.371 0 40 HEAB Cc1cc(N2CCN([C@@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)nc(C(C)C)n1 102835443 ZLEBJDAQXARZEC-LJQANCHMSA-N 407.518 2.358 0 40 HEAB CCOc1ccc(N(CC(=O)NCCOc2ccc(OC)cc2)S(C)(=O)=O)cc1 223652918 JLNQJOWNVODVMN-UHFFFAOYSA-N 422.503 2.055 0 40 HEAB COc1ccc(N([C@@H](C)C(=O)NCCOc2ccc(F)cc2)S(C)(=O)=O)cc1 223698025 AMOWPCJAEKSZCF-AWEZNQCLSA-N 410.467 2.184 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CN2NNc3ccccc3C2=O)CC1)C(=O)O 238923550 OTCJMDDBGDSKNI-ADAWSYLGSA-N 402.495 2.396 0 40 HEAB C[C@H](O)[C@@](C)(CNC(=O)NC[C@@H](N1CCOCC1)C(F)(F)F)Cc1ccccc1 511637744 BXUJDRHSSLZZJE-KVSKMBFKSA-N 417.472 2.179 0 40 HEAB Cc1cn2c(=O)cc(Cn3nc(Br)c(Br)n3)nc2s1 1189347767 HWJHIRTYUGQEOC-UHFFFAOYSA-N 405.075 2.229 0 40 HEAB CC(C)c1ccc2c(c1)NC(=O)CN1CCN(C(=O)C3CCOCC3)C[C@H]1CO2 1772594487 FJZUCGPLDWPROL-SFHVURJKSA-N 401.507 2.080 0 40 HEAB O=C(NCc1cccnc1)[C@]12C[C@@H]1CCN2S(=O)(=O)c1ccc2ncsc2c1 2056223864 IIHJENJZCWAEFR-LIRRHRJNSA-N 414.512 2.161 0 40 HEAB O=C(c1cccnc1N1CC[C@H]2C[C@H](CN3CCCOCC3)O[C@H]2C1)N1CCCC1 2056225487 OGQCXCAXKUPOQB-ZVDOUQERSA-N 414.550 2.024 0 40 HEAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1C(N)=O 1428447 FEQDIMVDNRUXPJ-UHFFFAOYSA-N 417.487 2.221 0 40 HEAB O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCc1ccco1 2461727 RTZWLKGPIXWXQW-UHFFFAOYSA-N 406.236 2.142 0 40 HEAB Cc1cc(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c(C)n1C[C@@H]1CCCO1 3350955 BCYUNENYMNNUCC-INIZCTEOSA-N 401.463 2.200 0 40 HEAB Cc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=S)NCCCN(C)C)cc2c1 4161986 DVDGXFRTKLOHFP-UHFFFAOYSA-N 417.623 2.416 0 40 HEAB O=C(NCc1ccccc1)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 5005576 PJAKCGAQTNVVIR-HNNXBMFYSA-N 416.528 2.408 0 40 HEAB Nc1nonc1C(=O)NCCNCc1ccccc1OCc1ccc(Cl)cc1 5324136 RDDRKCQHGBWEBR-UHFFFAOYSA-N 401.854 2.404 0 40 HEAB CN(CC(=O)NCc1ccco1)C(=O)CSc1nnc(-c2ccccc2F)n1C 7217147 MKERZJCTWKCLQO-UHFFFAOYSA-N 417.466 2.081 0 40 HEAB CCSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1 7717299 BQRMMJCYFFDKTQ-SNVBAGLBSA-N 406.489 2.413 0 40 HEAB CCn1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nnc1-c1ccco1 8620118 RQNXKVMGPXWSKX-UHFFFAOYSA-N 404.473 2.495 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC[C@H]2CCCO2)cc1 9094854 VKWQBJNXVBLNDW-QUCCMNQESA-N 402.516 2.180 0 40 HEAB C[C@@H]1CN(C(=O)[C@@H](C)N2CC3(CCN(C)CC3)Oc3ccccc3C2=O)C[C@@H](C)O1 12142623 KFJKUXDNCVRZDS-KZNAEPCWSA-N 415.534 2.010 0 40 HEAB Cc1sc2nc(C)n(C3CCN(C(=O)CN4CCCC4=O)CC3)c(=O)c2c1C 12145438 DQEQIOSGRPMPSV-UHFFFAOYSA-N 402.520 2.169 0 40 HEAB O=C(CN1CCCC1=O)N1CCC(c2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 12157787 WOMDZZBBSHLCMM-UHFFFAOYSA-N 414.531 2.192 0 40 HEAB COc1cc(C(=O)NCCn2c(C)nc3ccccc32)cc(Cl)c1OCC(N)=O 12603562 MNMKCVKXHKLNMA-UHFFFAOYSA-N 416.865 2.301 0 40 HEAB C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NCCOc1ccc(Cl)cc1 12896386 NIWGGDLTVQYOQK-GFCCVEGCSA-N 400.859 2.341 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)Cc1ccccc1F 13015717 SUOPJALXSUYRRL-UHFFFAOYSA-N 408.451 2.109 0 40 HEAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)Cc1cccc(Cl)c1 13671606 QGBDRGVJYPHVLO-UHFFFAOYSA-N 414.936 2.483 0 40 HEAB COc1cc2cc(C(=O)N[C@@H](C)C(=O)Nc3nccs3)n(C)c2c(OC)c1OC 13719015 MAQANKNTAHMUFM-JTQLQIEISA-N 418.475 2.418 0 40 HEAB CCCCN1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 16024881 JZVXWJKGRYEPKY-VKDGWMQASA-N 403.482 2.450 0 40 HEAB O=C(Cn1nc(-c2cccs2)oc1=O)Nc1cc(Cl)ccc1-n1cncn1 16462097 XWKCDXHKRPTNLW-UHFFFAOYSA-N 402.823 2.438 0 40 HEAB CCc1cc(N2CCOCC2)nc(C2CCN(Cc3cnc(N(C)C)nc3)CC2)n1 19522581 UYJITJIRKXADRK-UHFFFAOYSA-N 411.554 2.111 0 40 HEAB COc1ccccc1NC(=O)CN1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2 19571241 OVUYLRBPFDIFNS-QFIPXVFZSA-N 408.458 2.198 0 40 HEAB Cc1nn(C(F)F)cc1S(=O)(=O)N1CCC(c2nnc3n2CCCCC3)CC1 19583358 SAYWUARMNKBJPI-UHFFFAOYSA-N 414.482 2.473 0 40 HEAB CNC(=O)c1[nH]c([C@H]2CCCN(C(=O)c3cnccn3)C2)nc1-c1ccc(OC)cc1 19698868 ODOFEQMPADTEQJ-HNNXBMFYSA-N 420.473 2.255 0 40 HEAB Cc1nc(CC(=O)N2CCC[C@H]2c2ccc(C(=O)N3CCOCC3)cn2)cs1 19708218 VAYIUCHWIDYNSD-SFHVURJKSA-N 400.504 2.225 0 40 HEAB Cc1c([C@H](C)NC(=O)Cn2cccc(C(=O)Nc3ccc(F)cc3)c2=O)cnn1C 19750780 QKYSBGSXXODGJF-ZDUSSCGKSA-N 411.437 2.159 0 40 HEAB CCOC(=O)[C@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@H]1c1ccc(OC)cc1 20636762 UZWLBXWFISULRZ-UXHICEINSA-N 407.470 2.460 0 40 HEAB CCOc1nn(CC)cc1C(=O)Nc1nnc(SCC(=O)N2CCCC2)s1 21011444 MPYZLVLHEOXVGE-UHFFFAOYSA-N 410.525 2.120 0 40 HEAB COc1ccc(C)cc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c21 22610006 LNHYWPCTHSWOKX-ZDUSSCGKSA-N 411.462 2.142 0 40 HEAB O=C(COc1ccccc1)NCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1 23640068 NSZWDGAEODHWKH-UHFFFAOYSA-N 401.894 2.179 0 40 HEAB CN(CCOc1ccc(F)cc1)C(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O 25458516 QEOKHQWRUBNAIU-NRFANRHFSA-N 417.412 2.269 0 40 HEAB COc1ccccc1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 27914969 MUIDQDNPQMWNEF-UHFFFAOYSA-N 416.455 2.271 0 40 HEAB O=C(NCCCn1ccnc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 28201766 XUFPJJPQFXEBIY-UHFFFAOYSA-N 410.927 2.144 0 40 HEAB O=C(CN1C(=O)CNC1=O)NCCCCOc1ccc(OCc2ccccc2)cc1 32753623 VYMYUNDSOKXDFN-UHFFFAOYSA-N 411.458 2.093 0 40 HEAB Cc1cccc(N2CCN(C(=O)CCc3c(C)c4c(C)nn(C)c4[nH]c3=O)CC2)c1 32827322 PALAKCBEYOSIDW-UHFFFAOYSA-N 407.518 2.468 0 40 HEAB Cc1ccc(C)c(OC[C@H](O)CN2CCC(NS(=O)(=O)c3ccccc3)CC2)c1 32900879 MZBLFNSXCFMKFC-HXUWFJFHSA-N 418.559 2.486 0 40 HEAB CN(C)C(=O)[C@@H]1CN(C(=O)[C@H]2CCCN2C(=O)c2cccs2)c2ccccc2O1 40005310 GXUCMIXGHXICDZ-WBVHZDCISA-N 413.499 2.235 0 40 HEAB COc1cccc(CCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 44906935 VAZQYTXZTPMGGL-HXUWFJFHSA-N 418.515 2.280 0 40 HEAB CCCN(C)c1nccn2c(=O)n(CC(=O)Nc3ccc(OC)c(Cl)c3)nc12 49400407 CFBPVXRDGJYMDH-UHFFFAOYSA-N 404.858 2.038 0 40 HEAB C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(c2ccc(O)cc2)CC1 57273924 ISWYVLVOSFVVPS-CYBMUJFWSA-N 414.531 2.191 0 40 HEAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)NCc1ccco1 57493698 YZYAZESMMMEDRY-UHFFFAOYSA-N 415.496 2.438 0 40 HEAB COC(=O)c1cccc(NC(=O)NCc2ccc(S(=O)(=O)NC3CC3)cc2)c1 58142932 CRGZDTQQDGNTER-UHFFFAOYSA-N 403.460 2.236 0 40 HEAB O=C(NCCc1nnc2n1CCC2)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 65575316 AFAIJRFFOMCSNG-UHFFFAOYSA-N 401.898 2.089 0 40 HEAB O=C(C[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)NC1CCN(Cc2ccccc2)CC1 96232809 OPJCKHVDTAHVAZ-NRFANRHFSA-N 420.513 2.278 0 40 HEAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)[C@@H]1C[C@H]2CC[C@H]1C2 103242836 JIRQRODZGVGFKO-BOSXTWCSSA-N 405.564 2.177 0 40 HEAB CN1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccc(Cl)cc4)C[C@H]32)C1=O 103406133 TXSPIEJPECODMB-AVRDEDQJSA-N 424.888 2.286 0 40 HEAB COC(=O)[C@H]1C[C@H](Oc2ccccc2F)CN1C(=O)COc1ccccc1OC 206796332 BTTKINZOYOFMNQ-GOEBONIOSA-N 403.406 2.435 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)NCCCc2ccc(OC)cc2)Oc2ccccc21 218789428 DXHCEQBXHHOHLC-HXUWFJFHSA-N 418.515 2.361 0 40 HEAB CNC(=O)c1ccc(OC)c(NS(=O)(=O)c2cc(C(=O)OC)ccc2Cl)c1 223844008 LNPGFPKZUNUBOO-UHFFFAOYSA-N 412.851 2.296 0 40 HEAB Cc1ccc(CN(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(C)(=O)=O)cc1 224297189 WVCRVIWALMPETR-UHFFFAOYSA-N 412.515 2.259 0 40 HEAB CCOC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 224797292 QXHWKLHDKMAWNV-UHFFFAOYSA-N 409.460 2.471 0 40 HEAB COc1ccc(S(=O)(=O)Nc2nnc(SC)s2)cc1C(=O)N1CCCC1 225680018 GMOMEQQJEYESNE-UHFFFAOYSA-N 414.534 2.305 0 40 HEAB CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)CC)c3ccccc3O2)s1 225680450 FDONISPRZHDOHO-LBPRGKRZSA-N 414.534 2.206 0 40 HEAB COc1ccc2c(c1)CCC[C@]2(O)CNC(=O)CCS(=O)(=O)c1ccccc1 238866243 LVMFBHOAPBZIPI-NRFANRHFSA-N 403.500 2.199 0 40 HEAB COc1cccc(S(=O)(=O)N2CCC(COc3ccccc3)(CC(N)=O)CC2)c1 257284884 PESMTAFQDJJONJ-UHFFFAOYSA-N 418.515 2.421 0 40 HEAB Cc1cc(C)cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)c1 408659509 SRUDLDKXPUBTBI-KRWDZBQOSA-N 423.469 2.287 0 40 HEAB Cc1cc(-c2nc(-c3ccc([C@]4(C)NC(=O)NC4=O)cc3)no2)c2c(C)n[nH]c2n1 546941086 TVSCZTBYCJFJAS-FQEVSTJZSA-N 403.402 2.346 0 40 HEAB Cc1ccccc1CCNC[C@@]1(O)CCN(C(=O)Cc2ccc(Cl)cc2)C[C@@H]1O 585286079 VBPSNTNFZSUQJE-GMAHTHKFSA-N 416.949 2.348 0 40 HEAB CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCN(c3nccs3)C(=O)C2)CC1 1565523843 YIYXXZOUVKYMQB-UHFFFAOYSA-N 408.524 2.356 0 40 HEAB Cc1cc(OC[C@@]2(O)CCCN(C(=O)CN3CCOCC3)CC2)cc(C)c1Cl 2037912699 VKDPPRACDHZCQG-OAQYLSRUSA-N 410.942 2.411 0 40 HEAB Cc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)COc3ccccc3)C2)n(-c2cccnc2)n1 2332241598 MBIFYWDHZJJVJF-PWIZWCRZSA-N 407.474 2.163 0 40 HEAB CC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccc2c(c1)OCO2 814400 CNQUGKLNIMHOKY-KRWDZBQOSA-N 401.444 2.484 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)c1ccccc1 854153 FEAAXBNLXXKESB-UHFFFAOYSA-N 403.456 2.056 0 40 HEAB Cc1ccc(NC(=O)Cn2nnc(-c3ccc(Cl)cc3-n3cnnn3)n2)c(C)c1 1361465 SIMSOHXNOBMWOP-UHFFFAOYSA-N 409.841 2.225 0 40 HEAB COCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccc2nsnc12 2436661 PQWKRKBAXDMKAI-UHFFFAOYSA-N 416.488 2.494 0 40 HEAB CCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 2696513 AFERHPJBTJUDGN-VAWYXSNFSA-N 400.456 2.496 0 40 HEAB C[C@H](C(=O)OCC(=O)Nc1nc2c(s1)CCCC2)N1C(=O)C(=O)c2ccccc21 2746267 FVINMPXTCLMCGO-LLVKDONJSA-N 413.455 2.122 0 40 HEAB COc1ccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 4812696 QWZASYGGEXFFEY-GOKSDJKOSA-N 413.470 2.477 0 40 HEAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2CCCN12 5307710 AAKGTZXZVGGWGH-OTNPHJDUSA-N 418.449 2.293 0 40 HEAB COc1ccc(NC(=O)CC[C@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)O)cc1 6487531 XWGPJKXWJARXBD-KRWDZBQOSA-N 406.460 2.154 0 40 HEAB Cc1cccc(OCC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1 7006974 ZHVYSIHGYRWMGF-UHFFFAOYSA-N 408.451 2.173 0 40 HEAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)N1CCN(c2ncccn2)CC1 7684361 OAVLELOSLDBVOQ-LJQANCHMSA-N 423.517 2.124 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)NC[C@@H]2COc3ccccc3O2)C(C)C)cc1 8938949 SDBDRGJHLCSMQP-UZLBHIALSA-N 418.515 2.254 0 40 HEAB CN(C)CCCn1cc2c(c1-c1ccccc1Br)c(=O)n(C)c(=O)n2C 9216250 MFHWDYABTFSNHM-UHFFFAOYSA-N 419.323 2.420 0 40 HEAB Cc1ccc(CCCNC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 10110497 WOIJNPHQSMRHGF-UHFFFAOYSA-N 404.488 2.239 0 40 HEAB COc1ccccc1[C@@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1nccn1C 12534910 ONFDSZNNOFMIHM-HXUWFJFHSA-N 403.442 2.114 0 40 HEAB COC(=O)[C@H](C)OC(=O)C1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 12743567 AXAPGNHQNIIOCY-INIZCTEOSA-N 411.520 2.426 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCCOc2ccccc2F)cc1 12774504 QQCDJNMWZORCPL-ZDUSSCGKSA-N 409.435 2.317 0 40 HEAB COc1cccc(N2C[C@H](C(=O)Nn3cnc4sc(C)c(C)c4c3=O)CC2=O)c1 12917994 XEIVBRISJGMYRX-CYBMUJFWSA-N 412.471 2.207 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)NC[C@@H](C(CC)CC)N2CCOCC2)cc1 12948071 DVPOWDXERLZUKW-IBGZPJMESA-N 412.552 2.279 0 40 HEAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCN(c2ccccn2)CC1 13512857 DSDPRDFKWVBILS-UHFFFAOYSA-N 423.473 2.119 0 40 HEAB C[C@@H](C(=O)NCCN(C)C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 13632087 KKFXXDYVLXEESH-INIZCTEOSA-N 405.520 2.311 0 40 HEAB Cc1nc([C@H]2CCCN(S(C)(=O)=O)C2)nc2c1CCCN2Cc1ccccn1 19752627 JOONZOZOHSQZOU-INIZCTEOSA-N 401.536 2.272 0 40 HEAB Cc1cc(=O)oc2cc(OCC(=O)N3CCN(CCc4ccccn4)CC3)ccc12 20622244 AWBHQLDMULMAEI-UHFFFAOYSA-N 407.470 2.262 0 40 HEAB biogenic O=C(NCCNS(=O)(=O)c1cccc(Cl)c1)c1ccc(NC(=O)C2CC2)cc1 21682981 XDAHEPNJXHTKEJ-UHFFFAOYSA-N 421.906 2.397 0 40 HEAB O=S(=O)(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(F)cc1 22227759 SQTRNSLNIOYFQA-UHFFFAOYSA-N 412.508 2.131 0 40 HEAB C[C@@H]1CN(CCNC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)C[C@@H](C)O1 22612091 DHZJJVIEPUPUQM-IAGOWNOFSA-N 406.486 2.225 0 40 HEAB Cc1ccc(C)c(NC(=O)C(=O)NC[C@H](c2ccc(F)cc2)N2CCN(C)CC2)c1 22796230 ABWNZTLBMLSMHY-OAQYLSRUSA-N 412.509 2.486 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)NCc3cccc(Cl)c3)CC2)C1 22932809 PSJNBSTXHVDPQQ-HDICACEKSA-N 420.985 2.078 0 40 HEAB COc1cccc([C@H](CNS(=O)(=O)c2ccc(F)cc2F)N2CCOCC2)c1 23108043 AFWKDLQHJRNAPI-SFHVURJKSA-N 412.458 2.325 0 40 HEAB O=C1CCCc2[nH]c(=O)c(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc21 24941714 QXMYMQTXEAYLTQ-UHFFFAOYSA-N 420.391 2.270 0 40 HEAB CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1ccnc1)c1ccc(F)cc1 30755817 QJRXVTMBHWUVTA-UHFFFAOYSA-N 402.451 2.094 0 40 HEAB COc1ccc2nc(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)ccc2c1 30959486 KAZBNTFIRXOEBQ-UHFFFAOYSA-N 417.512 2.452 0 40 HEAB C[C@@H]1C[C@@H](OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C(=O)O1 32736156 CLSUNONXPIIRTD-FZKQIMNGSA-N 401.440 2.299 0 40 HEAB Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)N4CCOCC4)CC3)n2)cc1F 32901400 ZZDHSCMVUUGXCK-HNNXBMFYSA-N 403.458 2.315 0 40 HEAB CCOC(=O)[C@H]1CSCCN1C(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O 32902931 UZJZOQRZGAHCLK-OAHLLOKOSA-N 421.906 2.315 0 40 HEAB O=C(c1cccc(-n2cnnn2)c1)N1CCN(c2ccc(-c3cccs3)nn2)CC1 36700498 WFSBANUCODKCRA-UHFFFAOYSA-N 418.486 2.143 0 40 HEAB COCc1nnc(NC(=O)c2sc(N(C[C@@H]3CCCO3)C(C)=O)nc2C)s1 44901004 NCECBHNVECLXCO-NSHDSACASA-N 411.509 2.234 0 40 HEAB CC[C@](C)(CNC(=O)N1CCC[C@H]1C(=O)Nc1ccc(OC)cc1)N1CCOCC1 46940917 KKSNUJYMWCFCQF-SIKLNZKXSA-N 418.538 2.309 0 40 HEAB NC(=O)[C@@H]1CN(C(=O)c2ccccc2OCc2ccccc2Br)CCO1 50853803 XJXKFKMSTQOBRO-KRWDZBQOSA-N 419.275 2.354 0 40 HEAB C[C@H](NC(=O)N1CCN(c2ccccn2)CC1)C(=O)Nc1nc2c(s1)CCCC2 61720586 SEAPZPSHVSPJRB-AWEZNQCLSA-N 414.535 2.276 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)N[C@H]1CN(C2CC2)C[C@@H]1C 84714556 DLUOMCFLJNNFBQ-KKXDTOCCSA-N 413.971 2.242 0 40 HEAB CCc1nn(C)c(OC)c1CNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 95458972 OWKSSUWJSXLCAR-UHFFFAOYSA-N 420.535 2.096 0 40 HEAB O=C(Cn1cnc2ccc(F)cc2c1=O)N1CCOc2ncc(Br)cc21 96014106 GIMZXEOLULVERT-UHFFFAOYSA-N 419.210 2.119 0 40 HEAB C[C@@]12C[C@H](c3ccccc3O1)[C@H](C(=O)Nc1ccc3c(c1)OCO3)C(=O)N2CCO 101368249 HXFLQCKPSVNXGA-YOMUGFJLSA-N 410.426 2.087 0 40 HEAB O=C(Cn1c(=O)[nH]c2c(-c3ccccc3F)c[nH]c2c1=O)NCc1ccc(F)cc1 102434936 FMZOACKBROIBOX-UHFFFAOYSA-N 410.380 2.280 0 40 HEAB COC[C@H](C)Nc1ccc(S(=O)(=O)NCCc2ccc(OC)cc2)cc1C(=O)O 217621512 DKEROXRRDDWDPN-AWEZNQCLSA-N 422.503 2.361 0 40 HEAB COC(=O)CSc1nnc(NS(=O)(=O)c2c(C)cc(OC)cc2C)s1 223087666 UIHFJVZHCJECDL-UHFFFAOYSA-N 403.507 2.229 0 40 HEAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCc2nc(-c3ccccc3)no2)s1 223892075 QVPPTCBTOVZJJK-UHFFFAOYSA-N 422.492 2.051 0 40 HEAB CC[C@H](Oc1ccc(F)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224244256 LPWVECHEMYSMHF-IBGZPJMESA-N 424.494 2.429 0 40 HEAB COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)ccc1C 225373367 KJKHGCJCMWISCQ-UHFFFAOYSA-N 404.488 2.301 0 40 HEAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1cc(OC)cc(OC)c1 225433403 ZEGDZVZZUOLDEP-AWEZNQCLSA-N 404.438 2.385 0 40 HEAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 229784557 SRVRPHAOSXXCGY-XWQURZDVSA-N 421.405 2.105 0 40 HEAB CCOCCn1c(=NC(=O)c2ccn(C)n2)sc2cc(C(=O)OCC)ccc21 244975120 ICHTZMUEOVNSBE-UHFFFAOYSA-N 402.476 2.391 0 40 HEAB Cc1ccc(C)c(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)c1 260905717 RWGRPROEDFXYQW-INIZCTEOSA-N 404.488 2.026 0 40 HEAB COC[C@@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)C1 408701513 ZBSNCIGWGCOTTF-NVXWUHKLSA-N 412.552 2.370 0 40 HEAB O=C(NCC1CCS(=O)(=O)CC1)N1CC[C@@]2(CCN(Cc3ccccc3)C2)C1 561632350 DVWNDCCJRHGCPR-OAQYLSRUSA-N 405.564 2.119 0 40 HEAB CC1CCN(C(=O)c2cc3c(CNC(=O)c4csnn4)nn(C)c3s2)CC1 1565554193 LTYLVVSMUWFJIG-UHFFFAOYSA-N 404.521 2.288 0 40 HEAB Cc1ncn(CC(=O)N2CCC[C@@H](N(C)c3ncnc(C(C)C)c3F)C2)c(=O)c1C 1888860326 XUKXJOUOSOQXLD-MRXNPFEDSA-N 416.501 2.040 0 40 HEAB O=S(=O)(c1ccc2c(c1)CCO2)N1CC2(C[C@@H](NCc3cccnc3)CS2)C1 2056224716 QXEJRCFWTSROAH-QGZVFWFLSA-N 417.556 2.055 0 40 HEAB COc1ccc(CN2CCCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1F 2086867511 VGKUBYTYPRQRFM-UHFFFAOYSA-N 403.479 2.491 0 40 HEAB O=C(CSC(=S)NCCOc1ccccc1)N[C@H](O)C(Cl)(Cl)Cl 3150014 HVQDBEYUXJVUET-LLVKDONJSA-N 417.767 2.478 0 40 HEAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCCC[C@H]1CO 3230723 XHPPVBWOQNKBAR-SFHVURJKSA-N 400.500 2.425 0 40 HEAB C[C@@H](C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1)N1C(=O)c2ccccc2C1=O 3279937 AWBFIORWDNVXLX-NSHDSACASA-N 418.352 2.454 0 40 HEAB COc1ccc(N2C[C@@H](NC(=O)N(CCO)Cc3ccccc3)CC2=O)cc1OC 4479747 ZIMLAPKVSPWDQO-KRWDZBQOSA-N 413.474 2.013 0 40 HEAB CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1 4497858 GTEBPKNSSNFKAL-UHFFFAOYSA-N 420.487 2.187 0 40 HEAB C[C@@H]1CCCCN1C(=O)CSc1nc2ccccc2n1CC(=O)N1CCOCC1 4859237 CZRGQNFFJLLPIN-MRXNPFEDSA-N 416.547 2.388 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CC2)cc1NC(C)=O 5126545 BEFVONVQJATKOC-UHFFFAOYSA-N 403.460 2.347 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccncc2)c1 5830566 SSOGGYANXZHNEX-UHFFFAOYSA-N 418.519 2.201 0 40 HEAB O=C(CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)N1CCNC1=O 6994743 NZNMCVAKVBGDMK-UHFFFAOYSA-N 406.899 2.165 0 40 HEAB O=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2ccccc2)CC1 7960136 JLFRCDRURSVTKA-INIZCTEOSA-N 420.918 2.424 0 40 HEAB Cc1cc(=O)c(C(=O)NCCc2ccc3c(c2)OCCO3)nn1-c1ccccc1F 8156483 JSZJARSRHRASST-UHFFFAOYSA-N 409.417 2.424 0 40 HEAB O=C(NCc1ccccc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccccn2)nn1 8253959 RLUAFRWYEWQXAV-ZCNNSNEGSA-N 402.502 2.367 0 40 HEAB biogenic,in-vitro COCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=Cc3ccc4cccnc4c3N1[C@@H]2C(C)=O 8991585 BNEKGLIGCDLPSF-FTEYMNFISA-N 405.454 2.046 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2CC(=O)N(Cc3ccc(F)cc3)C2)cc1 9038227 PFAHNFDSIWBJNN-INIZCTEOSA-N 419.478 2.111 0 40 HEAB COc1ccccc1-n1c(-c2ccc(F)cc2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12 10104487 QARPZWDGEBEJIN-UHFFFAOYSA-N 405.389 2.480 0 40 HEAB O=C(Nc1nnc(CS(=O)(=O)c2ccccc2)o1)c1ccc2c(c1)OCCO2 10691220 SYTXMRURLILWPI-UHFFFAOYSA-N 401.400 2.067 0 40 HEAB COCCNC(=O)Cn1cnc2sc(C(=O)Nc3ccccc3C)c(C)c2c1=O 11990478 QRZKVWBYBGBLET-UHFFFAOYSA-N 414.487 2.090 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(Cn3ncn(C4CC4)c3=S)CC2)c(C)c1 12884287 WMTQQMDOTYVJTD-UHFFFAOYSA-N 407.565 2.330 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)Nc2cc(C(=O)OC)ccc2Cl)ccc1OC 13683389 QIWCYFKOJIRWEW-UHFFFAOYSA-N 412.851 2.296 0 40 HEAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(C(N)=O)cc3)C2=O)cc1 14109588 GRHLCLSVSPYBIB-JOCHJYFZSA-N 408.458 2.315 0 40 HEAB CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 14520398 ZZXVTAOFUCETEJ-HXUWFJFHSA-N 413.497 2.366 0 40 HEAB COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(C)=O)CC2)cc1 17089262 CNLHDQMQUFDFAO-UHFFFAOYSA-N 412.515 2.491 0 40 HEAB CCCN1C(=O)N[C@H](CC(=O)N2CCC(c3nc(C)n4c(C)csc34)CC2)C1=O 19502504 LCTYFIBWNXPWDA-OAHLLOKOSA-N 417.535 2.439 0 40 HEAB COc1ccccc1S(=O)(=O)N1C[C@H]2N(C)C(=O)c3ccccc3C(=O)[C@@]2(C)C1 19576408 FOZFYUUTBKCEJQ-NQIIRXRSSA-N 414.483 2.043 0 40 HEAB O=C(c1cccnc1)N1CCO[C@@](Cc2ccccn2)(C(=O)NCc2ccccc2)C1 19695581 OUPXBYKQOBKLFK-XMMPIXPASA-N 416.481 2.247 0 40 HEAB CC[C@@H](NC(=O)CN(c1ccccc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 22326731 VPVSSVQXOVJKRN-GOSISDBHSA-N 424.544 2.124 0 40 HEAB O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)OCc1nc(-c2ccccc2)no1 23077540 JNCCHYQGZRTXLM-UHFFFAOYSA-N 423.397 2.427 0 40 HEAB COc1ccc(C)cc1CN(C)C(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21 32748149 OJRMCVGPJBOPRP-CQSZACIVSA-N 401.488 2.089 0 40 HEAB COc1ccc(-c2nc(NC(=O)CN(C)[C@H]3CCS(=O)(=O)C3)sc2C)cc1 32801903 ARTPWSVHUFKPPG-AWEZNQCLSA-N 409.533 2.185 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 38834802 DKVZPJIRGGXCKL-SFHVURJKSA-N 406.460 2.178 0 40 HEAB CS(=O)(=O)N1C[C@H](C(=O)N2CCc3ccccc3C2)Oc2ccc(Cl)cc21 38835938 YDPVYQZKKRCBMG-GOSISDBHSA-N 406.891 2.452 0 40 HEAB O=C1C[C@H](C(=O)NCCc2ccccc2)c2c(nc(Nc3ccc(F)cc3)[nH]c2=O)N1 40399683 MQBHAHGAUIWOHH-INIZCTEOSA-N 421.432 2.437 0 40 HEAB COCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl 41157678 ACKRFWQHUQAQFF-HNNXBMFYSA-N 422.938 2.346 0 40 HEAB NC(=O)CN(Cc1ccc(Br)cc1)C(=O)[C@H]1Cc2ccccc2C(=O)O1 54099267 ILUZOUQFBNJGGN-MRXNPFEDSA-N 417.259 2.045 0 40 HEAB Cc1ccc(NC(=O)CNC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c(Cl)c1 60203900 UZTNEMJIRKONOP-UHFFFAOYSA-N 421.906 2.339 0 40 HEAB CCc1nnc2c(=O)n(CC(=O)Nc3ccccc3C(=O)OC)c3ccccc3n12 64871590 JBEPEJYAMRUSHC-UHFFFAOYSA-N 405.414 2.032 0 40 HEAB CCOc1cc(=O)c(C(=O)N2CCN(C(C)C)CC2)nn1-c1ccc(F)c(F)c1 67350215 HDEMNUDBARSMNO-UHFFFAOYSA-N 406.433 2.076 0 40 HEAB COc1ccc(Br)cc1[C@H]1NC(=O)N(CC(=O)N2CCC[C@H](C)C2)C1=O 72307063 QSKXWVUTJURPPU-MEDUHNTESA-N 424.295 2.309 0 40 HEAB CN(C)c1ncc(CN2CCN(c3ccccc3[C@H](O)c3nccs3)CC2)cn1 72340511 DHNOUSPAUYHGAW-IBGZPJMESA-N 410.547 2.403 0 40 HEAB COc1ccc(-c2ccc(=O)n(CC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)n2)cc1 79191845 XXZWUSADIJZLJU-GHTZIAJQSA-N 410.518 2.300 0 40 HEAB biogenic CC(=O)c1c(C)[nH]c(C(=O)NC[C@@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)c1C 95981033 HDMWJFJLDDPSMZ-RBUKOAKNSA-N 408.502 2.163 0 40 HEAB CCCCNC(=O)Cn1c(=O)/c(=C\c2ccc(C)s2)s/c1=C/C(=O)C(C)(C)C 96794435 MQTSSNYPSVAOGW-XZUNHOGQSA-N 420.600 2.421 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCc3ccccn3)CC2)cc1 101501627 KWCMBGVZQFKKEE-CALCHBBNSA-N 417.531 2.491 0 40 HEAB C[C@@H](C(=O)NCCN1CCOCC1)N(Cc1ccccc1)C(=O)CCc1ccccc1 222768176 YBGNRNDXGRVVDJ-NRFANRHFSA-N 423.557 2.485 0 40 HEAB CCOc1ccccc1NC(=O)N1CCN(c2cc(N3CCOCC3)cnn2)CC1 224323524 RWLPPAWFGXPWNA-UHFFFAOYSA-N 412.494 2.066 0 40 HEAB Cc1ccc2c(c1)O[C@@H](C(=O)NCCOc1ccccc1C)CN2S(C)(=O)=O 224486999 HTEHXSYXAQKLEQ-LJQANCHMSA-N 404.488 2.026 0 40 HEAB CCc1ccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1 224990828 BVVHGZBOABEPAI-UHFFFAOYSA-N 417.531 2.490 0 40 HEAB CCS(=O)(=O)N(C)c1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1 225968289 MZTRKPONCWWLRI-UHFFFAOYSA-N 401.532 2.431 0 40 HEAB Cc1ccn(CCC(=O)N2CCC3(CC2)C[C@@H](O)[C@H](c2ccccc2)N(C)C3=O)n1 257283003 OWHYCMSRWNJTED-CTNGQTDRSA-N 410.518 2.155 0 40 HEAB CCOCCCNC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1 409124499 KQSFXHWGAZHAIL-UHFFFAOYSA-N 406.504 2.433 0 40 HEAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2)cc1 409198988 GLJRDPLSSKAXGF-UHFFFAOYSA-N 420.487 2.425 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)N2CCC3(CCO3)CC2)s1 554602712 NOCHBVPOVTUQJF-UHFFFAOYSA-N 415.581 2.286 0 40 HEAB Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)c1=O 575614821 JLJCOLDIGXUBEW-UHFFFAOYSA-N 422.363 2.184 0 40 HEAB O=C1C[C@]2(COCCN(Cc3ccc(-c4csnn4)cc3)C2)CN1c1ccncn1 585104487 OJAULVXGDTZREW-OAQYLSRUSA-N 422.514 2.251 0 40 HEAB OC1CCN([C@H]2[C@H](NCc3ccccc3F)C[C@@H](Oc3ccccc3)[C@@H]2O)CC1 585262395 MJWHCSYKILHOQX-LUKWVAJMSA-N 400.494 2.321 0 40 HEAB Cc1ccc(N=c2ccc(=NCCNC(=O)c3ccc(F)c(F)c3F)[nH][nH]2)nc1 585458562 BPIDUZPTNLFVJW-UHFFFAOYSA-N 402.380 2.027 0 40 HEAB CNc1cc(N2CCC[C@@H]2Cn2c(C)nnc2N2CCN(C(C)(C)C)CC2)ncn1 1503831414 QCILCVHNMPOCIZ-QGZVFWFLSA-N 413.574 2.008 0 40 HEAB CC1(C)COCCC[C@H]2CN(C3COC3)CC[C@H]2CC(=O)N(CC2CC2)C[C@@H]1O 1534604410 FBBDIRVJIOIXPM-ZJOUEHCJSA-N 408.583 2.150 0 40 HEAB Cc1ccc(C(=O)N2CC[C@H](C)[C@H](O)C2)cc1S(=O)(=O)NCc1ccccc1 1546293286 OIAWPHQJAAWNRD-HNAYVOBHSA-N 402.516 2.316 0 40 HEAB NC(=O)c1ccc(N2CCN(C(=O)[C@H](O)c3ccc(Cl)c(Cl)c3)CC2)cc1 1628385219 KGPDXNBTPIAVRQ-QGZVFWFLSA-N 408.285 2.475 0 40 HEAB CS(=O)(=O)Nc1cccc(C2=NN(S(C)(=O)=O)[C@H](c3cccc(F)c3)C2)c1 4036216 IZMANTSTGPBOFH-KRWDZBQOSA-N 411.480 2.308 0 40 HEAB O=C(COC(=O)Cc1cccs1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 5786899 CQSRRPWIFHHBBM-UHFFFAOYSA-N 408.501 2.257 0 40 HEAB CCN(C(=O)COC(=O)Cc1coc2cc3c(cc12)CCC3)[C@H]1CCS(=O)(=O)C1 5958806 BREKQFHXTRBZTR-KRWDZBQOSA-N 419.499 2.043 0 40 HEAB COCCNC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccccc1F 6939879 LCGSUXQCHDHNDZ-UHFFFAOYSA-N 414.886 2.433 0 40 HEAB CCN1CCN(C(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)CC1 6953432 RKPKYDAGIPZDTK-UHFFFAOYSA-N 401.532 2.431 0 40 HEAB C[C@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)Nc1ccccc1F 7977924 VWBNJQSLICWUHN-VIFPVBQESA-N 400.815 2.311 0 40 HEAB CCOc1cc(C(=O)NC(=S)Nc2nnn(CC)n2)cc(OCC)c1OCC 10041295 WEKROTYFGRGYSH-UHFFFAOYSA-N 408.484 2.016 0 40 HEAB COCCCn1c(C(=O)Nc2ccc(F)c(Cl)c2)cc2c(=O)n(C)c(=O)n(C)c21 11845120 RSWDDYSRCONUKJ-UHFFFAOYSA-N 422.844 2.120 0 40 HEAB N[C@H](Cc1ccccc1)C(=O)NC1CCN(C(=O)CCn2ccc3ccncc32)CC1 12144259 WWEPRQHALSSUED-OAQYLSRUSA-N 419.529 2.104 0 40 HEAB Cc1cccc(C(=O)N[C@H](C)C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c1 12787957 GSYQFWNXNJLLBL-CABCVRRESA-N 412.442 2.455 0 40 HEAB Cc1cc(N2CCN(C(=O)COc3ccc(Cl)cc3C)CC2)n2ncnc2n1 12942583 BCNSEJOITGAREG-UHFFFAOYSA-N 400.870 2.122 0 40 HEAB O=C(CN1CCN(C(=O)c2cnn(Cc3ccccc3)c2)CC1)NCc1ccccc1 14804146 LJWFMODFSUGGRK-UHFFFAOYSA-N 417.513 2.006 0 40 HEAB C[C@H]1CCCCN1C(=O)CN1C[C@]2(CCC(=O)N(C)CC2)Oc2ccccc2C1=O 19496269 ZVJLSJDRYZCSBZ-GAJHUEQPSA-N 413.518 2.303 0 40 HEAB COc1ccc(CN2CCc3nc(N4CCCC4)[nH]c(=O)c3C2)cc1Cn1cccn1 19559445 FBURIGVOTQLOTD-UHFFFAOYSA-N 420.517 2.182 0 40 HEAB CCOc1cccc2sc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)nc12 19659915 GNIJKEIJVQXOIH-UHFFFAOYSA-N 417.468 2.478 0 40 HEAB CCn1nccc1C(=O)N1CCC[C@@H](N(C)S(=O)(=O)c2cccc(F)c2)CC1 19749860 XURCGNYYWMOUGX-MRXNPFEDSA-N 408.499 2.358 0 40 HEAB COc1ccc(NC(=O)c2cnc([C@@H]3CCN(C(=O)CN4CCCC4)C3)nc2C)cc1 19766240 ABTYAUZFKDVOHZ-QGZVFWFLSA-N 423.517 2.458 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN([C@@H](C)C(=O)Nc3ccccc3F)CC2)C1 22917183 YLKROSPFZBZSLF-KSZLIROESA-N 404.530 2.275 0 40 HEAB COc1ccc([C@H](CNC(=O)C(=O)Nc2ccc(C)c(F)c2)N2CCOCC2)cc1 23107489 RNFWDRGIELRHKV-FQEVSTJZSA-N 415.465 2.271 0 40 HEAB CS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(Oc3cnccn3)c2)cc1 24576134 LVOXVYCVVUASQC-UHFFFAOYSA-N 405.457 2.473 0 40 HEAB COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CN2CCOCC2)n3C)cc1 26121611 FMMPZDRDSCADIB-UHFFFAOYSA-N 410.474 2.432 0 40 HEAB CCOC(=O)N1CCC[C@@H](C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1 28270368 VLXOWBGQJRVIHT-OAHLLOKOSA-N 409.508 2.278 0 40 HEAB C[C@H]1CN(S(=O)(=O)CCNC(=O)CCCc2c[nH]c3ccccc23)C[C@H](C)O1 29188797 NCOUGDZIJHNJKJ-HOTGVXAUSA-N 407.536 2.046 0 40 HEAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)CN2C(=O)CCOc3ccccc32)cc1 30537883 RGFRXDDXJYGKEA-FQEVSTJZSA-N 423.513 2.300 0 40 HEAB NC(=O)c1nnn(Cc2ccccc2)c1NC(=O)CSc1nc2ccccc2o1 36646210 PMXSKDNVNJWRAF-UHFFFAOYSA-N 408.443 2.297 0 40 HEAB COc1ccccc1N1CCN(CCNC(=O)C(=O)Nc2cc(C)cc(C)c2)CC1 56997872 CUDLGXQUFLSGIR-UHFFFAOYSA-N 410.518 2.189 0 40 HEAB Cn1nnnc1SCC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57315398 YYTBEHHOYVEDLR-UHFFFAOYSA-N 423.546 2.263 0 40 HEAB CCN(CC)C(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3OC)C2)CC1 60215830 FBXBHVPVFGMIPS-QGZVFWFLSA-N 401.507 2.155 0 40 HEAB COc1ccc(CCC(=O)N2CCN(C)C[C@@H](Cc3cc(N(C)C)ncn3)C2)cc1 72355155 GIIDSHXDKUREQZ-LJQANCHMSA-N 411.550 2.117 0 40 HEAB O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2)c1c[nH]c2c(F)cccc2c1=O 96116901 VCCXDLJMRAVPIR-KRWDZBQOSA-N 420.400 2.476 0 40 HEAB COc1cccc(NC(=O)N2CC[C@H]3[C@@H](CC2)S(=O)(=O)CCN3CC(C)C)c1 96251551 PMROARJSAGKNMP-RBUKOAKNSA-N 409.552 2.447 0 40 HEAB CC(C)CCC(=O)N1C[C@@H]2[C@H](C1)c1nc(N3CCC[C@H](C)C3)ncc1CS2(=O)=O 96252041 HSTURZZSLIYKQE-RYQLBKOJSA-N 420.579 2.372 0 40 HEAB CS(=O)(=O)[C@](Br)(I)[C@H](O)c1cccc(F)c1 96521018 MNJDZCKLBPRXRQ-RKDXNWHRSA-N 423.041 2.387 0 40 HEAB C[C@H](CC(=O)Nc1cccc(C(F)(F)F)c1)NC[C@@H](Cc1cnn(C)c1)C(N)=O 97139555 QITJCDXIIJWWHG-TZMCWYRMSA-N 411.428 2.090 0 40 HEAB O=C1[C@H]2CCCC[C@@H]2C(=O)N1CN1CCN(Cc2nc(-c3cccs3)no2)CC1 102583481 MXAZCMJOSVLWGX-GJZGRUSLSA-N 415.519 2.048 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)Nc1cnn(C[C@@H]2COc3ccccc3O2)c1 206841283 BDYKMACIGFUBME-OAHLLOKOSA-N 406.398 2.270 0 40 HEAB O=C(Nc1nc(C(=O)N2CCN(CCc3ccccc3)CC2)co1)c1ccncc1 211072613 OTMGAROETACLBC-UHFFFAOYSA-N 405.458 2.322 0 40 HEAB COc1cccc(N([C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 220168321 XWNPJXUFEZHJNN-ZDUSSCGKSA-N 406.460 2.260 0 40 HEAB COc1ccc(OC)c(N([C@H](C)C(=O)NCCc2ccccc2)S(C)(=O)=O)c1 220205461 JHLZUIQVJAKPLK-OAHLLOKOSA-N 406.504 2.217 0 40 HEAB Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)NCCN2CCCC2=O)c1 224127936 JKBWGJBEZDMBJH-UHFFFAOYSA-N 415.515 2.172 0 40 HEAB CC[C@@H](C(=O)NCCOc1ccc(OC)cc1)N(c1ccccc1)S(C)(=O)=O 224298600 DFWBJAUZKTYYQU-IBGZPJMESA-N 406.504 2.435 0 40 HEAB Cc1cc(C)cc(N([C@@H](C)C(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)c1 260888405 APTVAFBFJGLACH-WMZOPIPTSA-N 418.515 2.414 0 40 HEAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl)NCCCO 408560088 BUYRXAZATBRIRF-UHFFFAOYSA-N 416.858 2.157 0 40 HEAB COc1ccc(C(=O)N2CCC(N3CC(=O)N(CC(F)(F)F)C3=O)CC2)cc1F 585148509 PKIIKKQPXJNJAT-UHFFFAOYSA-N 417.359 2.265 0 40 HEAB CC(=O)NCCCOc1ccc(CN2C[C@H](O)[C@@H](Oc3cccc(F)c3)C2)cc1 585270759 AKTAJMCVQJFJLN-VXKWHMMOSA-N 402.466 2.355 0 40 HEAB CCc1nnc2ccc(N3C[C@H]4CN(C(=O)Nc5ccc(OC)cc5)C[C@@H]4C3)nn12 1888930301 QIFUHZLJACFSMR-GJZGRUSLSA-N 407.478 2.295 0 40 HEAB CC(C)N(C)C(=O)[C@@H]1CN(Cc2ccnc(N3CCOCC3)c2)CC12CCOCC2 2056225703 ZFIJBNGQDNDKGC-FQEVSTJZSA-N 416.566 2.014 0 40 HEAB Cc1cc(Cl)ccc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O 811750 ZRVGZUQZJMEFRM-UHFFFAOYSA-N 410.879 2.460 0 40 HEAB CCOc1ccc(-c2nnn(CC(=O)NCc3ccc(OC)cc3)n2)cc1OCC 932028 PXVIWLXGFXOJOF-UHFFFAOYSA-N 411.462 2.463 0 40 HEAB CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)O 1576119 UQGCYZMRZVUJAC-OALUTQOASA-N 414.458 2.455 0 40 HEAB Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCC(=O)OCc2ccccc2)n1 2449971 GPHSAVQCGKGBFZ-UHFFFAOYSA-N 404.426 2.371 0 40 HEAB NC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)CC1 3349490 QHZQZXJKNZHERC-UHFFFAOYSA-N 421.906 2.478 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1 3409561 BIMXMVBHQHPLHW-UHFFFAOYSA-N 412.467 2.248 0 40 HEAB NC(=O)c1nc(-c2ccc(Cl)cc2)nc2c1[nH]c(=O)n2-c1ccc2c(c1)OCO2 4518796 RCBUDSGICYFQFP-UHFFFAOYSA-N 409.789 2.257 0 40 HEAB Cc1cc2c(cc1S(=O)(=O)NCCOc1ccccc1Cl)n(C)c(=O)n2C 4751785 WXEOFEJJYZHCRY-UHFFFAOYSA-N 409.895 2.196 0 40 HEAB CSc1nnc([C@H]2CCCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)C2)n1C 5001481 AYDZRXWRHRCYLL-ZDUSSCGKSA-N 409.537 2.064 0 40 HEAB O=C(COc1ncnc2sccc12)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9119875 AYHYPBHCYTXRRY-UHFFFAOYSA-N 418.500 2.493 0 40 HEAB COc1ccc(-n2c(=O)[nH]c(O)c([C@H]3c4[nH]c5ccccc5c4CCN3C)c2=O)cc1 9329599 HEIQAAVHMUZPEJ-FQEVSTJZSA-N 418.453 2.299 0 40 HEAB biogenic CCOc1ccc(-n2nnnc2CNC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 9570543 UYPNWKYFLKKUPT-MRXNPFEDSA-N 420.473 2.039 0 40 HEAB CCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)cc1 14830904 JPAUDFVTRKJETR-UHFFFAOYSA-N 406.460 2.375 0 40 HEAB O=C(CNc1ccccc1N1CCCC1=O)NCC(=O)Nc1ccc(F)c(F)c1F 15361496 ZEDZQOHTQNXDQW-UHFFFAOYSA-N 420.391 2.398 0 40 HEAB COc1ccc([C@H](NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c2nccn2C)cc1 16475012 IUIAIEPOGWIUCG-SFHVURJKSA-N 404.426 2.174 0 40 HEAB O=c1c2cnn([C@@H]3CCS(=O)(=O)C3)c2ncn1Cc1ccc(Cl)c(Cl)c1 16849818 PPZWUQVIYVDZNY-LLVKDONJSA-N 413.286 2.308 0 40 HEAB COc1cc(C(=O)NCC(=O)NCCCN(C)c2ccccc2)cc(OC)c1OC 17840609 GRKAYSANPJEDLE-UHFFFAOYSA-N 415.490 2.085 0 40 HEAB COc1ccccc1C1=NO[C@H](CC2(C(=O)N3CC[C@@H](CO)C3)CCOCC2)C1 19569292 TVBTVEVDALKJBL-SJORKVTESA-N 402.491 2.216 0 40 HEAB O=C(NCCNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)c1ccc2[nH]ccc2c1 20736578 FLDRDPBWCZUHFX-INIZCTEOSA-N 408.433 2.206 0 40 HEAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(Cc2cccs2)CC1 24013811 QBFTYNOOYINOPC-UHFFFAOYSA-N 404.536 2.037 0 40 HEAB COc1cc2c(cc1OC)CN(CN1C(=O)C(=O)N([C@@H]3CCCC[C@@H]3C)C1=O)CC2 24083156 JUGSVHNCYUYHLE-WMLDXEAASA-N 415.490 2.389 0 40 HEAB CC[C@@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1)c1ccc(OC)cc1 30855268 FFBDJVOVPWRGEM-VQIMIIECSA-N 404.488 2.490 0 40 HEAB Cc1nc(CN2CCN(C(=O)c3ccc(CN4C(=O)CCC4=O)cc3)CC2)cs1 31259798 HGEVPDBBSQBVMQ-UHFFFAOYSA-N 412.515 2.059 0 40 HEAB Cc1ccc(CNC(=O)C2CCN(C(=O)[C@H](C)NC(=O)c3ccco3)CC2)cc1F 40113863 PRFSSNRKHGXDQZ-HNNXBMFYSA-N 415.465 2.400 0 40 HEAB CCN1CCN(c2ccc(CNC(=O)[C@H]3Cc4cc(Cl)ccc4O3)cn2)CC1 40121465 YSAVBHMETHACGU-LJQANCHMSA-N 400.910 2.497 0 40 HEAB O=C(NCCCc1ccc(F)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 44839483 BXNJSOXDXAOSIA-UHFFFAOYSA-N 420.506 2.350 0 40 HEAB O=C(CN1CCN(C(=O)c2cc(Cl)c3c(c2)OCCO3)CC1)N1CCCCCC1 57293310 IXPLUBFKLKWMHC-UHFFFAOYSA-N 421.925 2.272 0 40 HEAB CCOC(=O)c1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2nnc(C)n2C)cc1 58293097 LNERJDZSFXRZQQ-SFHVURJKSA-N 414.487 2.368 0 40 HEAB CS(=O)(=O)Nc1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cc1 60064578 HNUPGTSJYSUKSX-SFHVURJKSA-N 401.488 2.230 0 40 HEAB CCN1CC[C@]2(CN(Cc3cccnc3)CC23CCN(C(=O)NC(C)C)CC3)C1=O 96144405 XQKWPFTYOIXGFX-QHCPKHFHSA-N 413.566 2.336 0 40 HEAB CN(C)C(=O)[C@@H]1Cn2ccnc2C2(CCN(C(=O)Nc3ccc(F)cc3)CC2)O1 96263132 NEYHWQSXBQDPKT-INIZCTEOSA-N 401.442 2.032 0 40 HEAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 104256353 UPVSXSVEHUTBTP-SARNLOFESA-N 422.547 2.423 0 40 HEAB COc1ccccc1N1CCN(C(=O)c2cccc(N(C)S(C)(=O)=O)c2)CC1 222407563 KTFWPZJSRZWKTB-UHFFFAOYSA-N 403.504 2.053 0 40 HEAB CS(=O)(=O)N(CC(=O)Nc1cccc(N2CCCC2=O)c1)Cc1ccccc1F 224348917 VIBGDDCUNUUBLS-UHFFFAOYSA-N 419.478 2.353 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1 224717988 MGQRLRMHQZUFBH-ZDUSSCGKSA-N 405.476 2.447 0 40 HEAB Cc1ccc(C2(CN(CCN(C)C)[C@@H]3CS(=O)(=O)C[C@H]3O)CCCCC2)cc1 248054836 XZXRQGSCOGNBPP-NHCUHLMSSA-N 408.608 2.218 0 40 HEAB CCn1c(CNC(=O)[C@@H]2[C@H]3C=C[C@@]4(CN(C5CCCC5)C(=O)[C@H]24)O3)nc2ccccc21 249702192 YYHWMHOGGVXDOB-HWXYTADMSA-N 420.513 2.397 0 40 HEAB O=C(CN1C[C@@H](O)[C@H](Oc2cccc(C(=O)O)c2)C1)Nc1cccc(C(F)(F)F)c1 257314509 UXHNRHSFFOHOAG-IAGOWNOFSA-N 424.375 2.466 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3)C2)cc1OC 408550527 DCKCUYCVRJDSIL-KRWDZBQOSA-N 418.515 2.421 0 40 HEAB COc1ccc(N(CC(=O)Nc2cccc(NC(C)=O)c2)S(C)(=O)=O)c(OC)c1 408604761 ICNYUOZTRQDKSV-UHFFFAOYSA-N 421.475 2.067 0 40 HEAB CS(=O)(=O)Cc1ccc(S(=O)(=O)Nc2cc3c(cc2Cl)OCCO3)cc1 522515816 NTEQSSHMTAMNEI-UHFFFAOYSA-N 417.892 2.457 0 40 HEAB CCCN(CCC)S(=O)(=O)N1CCN(c2ccc(Br)cn2)CC1 531333363 AMDRMKWGOYNMAP-UHFFFAOYSA-N 405.362 2.333 0 40 HEAB CCc1nnc2ccc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)nn12 561582618 VYQIVKJKLQCGNA-UHFFFAOYSA-N 415.295 2.412 0 40 HEAB CC(=O)N(C)[C@H]1CC2(CCN(C(=O)c3ccc4ccccc4n3)CC2)OC[C@]1(C)O 585267243 NJZJHLJHRBGUED-UNMCSNQZSA-N 411.502 2.228 0 40 HEAB CCOc1cccc2c1OCCCCCNC(=O)CN(CC(=O)N(CC)CC)C2 643575099 FWRWZMQJAKNYPI-UHFFFAOYSA-N 405.539 2.435 0 40 HEAB CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cnc(Cl)c(Br)c2)C1 703799 LDNABTNCLMWBRM-SECBINFHSA-N 411.705 2.461 0 40 HEAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)NC1CC1 2639802 NIKSIWAZIZDMIW-UHFFFAOYSA-N 422.532 2.282 0 40 HEAB Nc1nc(SCC(=O)NC2CCCCC2)[nH]c(=O)c1NC(=O)c1cccs1 2712461 HELZHLYMYXJQNF-UHFFFAOYSA-N 407.521 2.207 0 40 HEAB O=C(COC(=O)C[C@@H]1Sc2ccccc2NC1=O)NC(=O)NCc1ccccc1 3504662 JPSNFCLFMVMAJC-INIZCTEOSA-N 413.455 2.059 0 40 HEAB CC[C@@](C)(C(=O)NC1CCCCC1)N(C(=O)C[C@H]1NC(=O)NC1=O)c1ccccc1 4128406 YUFWDTYSIGTVDM-VGSWGCGISA-N 414.506 2.235 0 40 HEAB O=C(CSc1nnc2n1-c1sc3c(c1-c1ncnn1-2)CCCC3)N1CCCC1 5499875 RMYQOHJQASGKHN-UHFFFAOYSA-N 413.532 2.483 0 40 HEAB CCN(CC)c1ccc(NC(=O)COC(=O)Cn2nnc(-c3ccccc3)n2)cc1 5660302 SYEYHSSSOMIBRT-UHFFFAOYSA-N 408.462 2.368 0 40 HEAB COC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1 6153789 PCDGQLZJPWFFFT-UHFFFAOYSA-N 418.471 2.055 0 40 HEAB O=C(CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O)N1CCCC1 6970408 HBFCIAFHMLKHMM-GHRIWEEISA-N 401.488 2.182 0 40 HEAB CCN(CC)C(=O)[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1F)c1ccccc1 7540522 HAARINYIIRXGGJ-KRWDZBQOSA-N 408.451 2.240 0 40 HEAB COc1ccc(NC(=O)Cc2cccc(F)c2)cc1S(=O)(=O)N1CCOCC1 7687667 NVIPRFDNDHDTFI-UHFFFAOYSA-N 408.451 2.036 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)c2cc(F)ccc2Br)cc1 8077530 RBZZOWLUCFOTFO-UHFFFAOYSA-N 401.257 2.208 0 40 HEAB COc1ccc(C(=O)NCc2cn3ccccc3n2)cc1S(=O)(=O)N1CCCC1 9377488 GIJQYBFEDHSMOI-UHFFFAOYSA-N 414.487 2.057 0 40 HEAB O=C(NC[C@@H]1CCCO1)c1cn(C[C@@H]2CCCO2)cc2c(=O)n(-c3ccccc3)nc1-2 9663282 QPXULZFZMCZQPX-ROUUACIJSA-N 422.485 2.227 0 40 HEAB O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)c2cccs2)CC1 10217340 UMPNSJDVILEDIR-UHFFFAOYSA-N 410.499 2.292 0 40 HEAB COc1cccc(N2CCN(C(=O)CNC(=O)c3ccc(Br)o3)CC2)c1 12527225 RPNZVYCZNYSEJI-UHFFFAOYSA-N 422.279 2.129 0 40 HEAB O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1cccc(Cl)c1 13039984 LFOLAQMMLFWFLJ-LJQANCHMSA-N 415.877 2.263 0 40 HEAB COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1C1=C[C@H](OC)[C@@H](OC)C=C1 13940054 MVCKTNYWJVFVKB-JYJNAYRXSA-N 411.410 2.139 0 40 HEAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)c1cccc(N2CCCC2=O)c1 14142396 OAPFEKNQYGBJSW-QHCPKHFHSA-N 403.438 2.390 0 40 HEAB CCN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)CC1 16681500 BCUJMOUPJDFAKJ-UHFFFAOYSA-N 417.531 2.339 0 40 HEAB Cc1cc(C)cc(OCC(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)c1 16964424 OJDXCQOKYDMKDF-OAQYLSRUSA-N 410.470 2.335 0 40 HEAB C[C@H](Sc1n[nH]c(=O)n1CCc1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 17041198 TXCYGWRCDMQIBC-AWEZNQCLSA-N 423.498 2.280 0 40 HEAB Cc1ccc(C(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3nc(C)nc(C(N)=O)c32)cc1 19135116 BHMUVHUODBBRGF-UHFFFAOYSA-N 419.416 2.320 0 40 HEAB CC(=O)N1CCC(C(=O)N2CC[C@H](C(=O)c3cnn(-c4ccc(C)cc4)c3N)C2)CC1 19213156 LHXNUQGMTURCGC-SFHVURJKSA-N 423.517 2.053 0 40 HEAB CC[C@]1(C(=O)OC)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 19500753 PMBKQMSRWLMIHT-LVBDUCALSA-N 408.454 2.473 0 40 HEAB CCNC(=O)[C@@]1(Cc2ccccc2-c2ccsc2)CN(C(=O)COC)CCO1 19529260 PYDJITHMAGSAKI-OAQYLSRUSA-N 402.516 2.338 0 40 HEAB COc1nn(Cc2cc(=O)[nH]c(N[C@@H](C)c3cccnc3)n2)c(=O)c2ccccc12 19717469 JSYXBGGDRNJISY-ZDUSSCGKSA-N 404.430 2.105 0 40 HEAB Cc1cc(C(=O)Nc2cccc(Cl)c2N2CCOCC2)nc(N2CCOCC2)n1 19718708 CZTMWOIBINYBNW-UHFFFAOYSA-N 417.897 2.364 0 40 HEAB Cc1cc(C)n(CC(=O)N2CCC[C@H](N(C)S(=O)(=O)Cc3ccccc3)CC2)n1 19749704 SRHJJEIIECKKCR-FQEVSTJZSA-N 418.563 2.343 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)N2CCN(C)CC2)cc1C 22783079 RHWOOXMWTARDMM-FQEVSTJZSA-N 421.538 2.410 0 40 HEAB O=C(NC[C@@H]1CCCO1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608362 KZVWFUKSJGKGFL-KRWDZBQOSA-N 400.928 2.177 0 40 HEAB CN(CCOc1ccc(F)cc1)C(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O 25458521 QEOKHQWRUBNAIU-OAQYLSRUSA-N 417.412 2.269 0 40 HEAB CC(C)c1cc(C(=O)NC2CCN(S(C)(=O)=O)CC2)c2cnn(C(C)C)c2n1 32771050 ZXHSIMHJDYNYTG-UHFFFAOYSA-N 407.540 2.289 0 40 HEAB O=C(CCN1C(=O)COc2ccccc21)N1CCN(C(=O)Nc2ccccc2)CC1 32841780 QZHNVNDYUSGWOG-UHFFFAOYSA-N 408.458 2.178 0 40 HEAB Cc1nc(-c2cccc(OCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)c2)no1 32932713 ZBFJBXOQICXYGY-UHFFFAOYSA-N 416.459 2.313 0 40 HEAB O=C(COC(=O)c1ccc(CO)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 32957447 LINILPSDHRLFPH-UHFFFAOYSA-N 417.483 2.393 0 40 HEAB CC(C)(C)NC(=O)CN1CCN(C(=O)c2cc(C3CC3)nn2-c2ccccc2)CC1 35362479 GLHSYTAYCHRCQF-UHFFFAOYSA-N 409.534 2.422 0 40 HEAB COC(=O)c1ccc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCCCC3)CC2)c1 40061735 LCTDNVICXQUGHS-UHFFFAOYSA-N 408.520 2.195 0 40 HEAB CN(C)S(=O)(=O)c1ccc(CN2C(=O)N[C@@](C)(c3cc4ccccc4o3)C2=O)o1 40116516 HORNCFKEVQETHT-IBGZPJMESA-N 417.443 2.243 0 40 HEAB O=C([C@H]1CC(=O)N(c2ccccc2Br)C1)N1CC[C@@H](N2CCCC2)C1 60374069 KOWYPXFZLHHXAK-LSDHHAIUSA-N 406.324 2.499 0 40 HEAB CCOC(=O)[C@H]1CCCN1S(=O)(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 62580275 HXSVRZGXDVNEDE-IAGOWNOFSA-N 424.519 2.257 0 40 HEAB O=C(CCn1cc(Br)ccc1=O)NCCN1CCc2ccccc2C1 65548333 SKZUWKSCFWXAEJ-UHFFFAOYSA-N 404.308 2.175 0 40 HEAB O=C(C[C@@H]1CC2(CCN(C(=O)c3ccnnc3)CC2)c2ccccc21)N1CCOCC1 96052833 PHCSEULZPRHLAM-LJQANCHMSA-N 420.513 2.387 0 40 HEAB COc1ccc(N2CCC[C@@H](C(=O)N3CCN(c4ccccc4OC)CC3)C2)nn1 96118075 RKPVHPBBJAAMNL-QGZVFWFLSA-N 411.506 2.059 0 40 HEAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccccc4Cl)[C@@H]3C2=O)cc1 101165919 PBRPZRCEQYDGFR-IRXDYDNUSA-N 413.821 2.281 0 40 HEAB Cc1ccc2c(c1)O[C@@H](C(=O)NCCOc1cccc(C)c1C)CN2S(C)(=O)=O 223946542 GZUWNXZKTBIGKC-HXUWFJFHSA-N 418.515 2.334 0 40 HEAB Cc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)ccc1N(C)S(C)(=O)=O 225014163 PCFQZEKBUPNVJT-UHFFFAOYSA-N 403.504 2.480 0 40 HEAB CCCn1cc(CN2CCO[C@](COc3cccc(Cl)c3)(CC(N)=O)C2)cn1 257248795 JFFMAQVKSSBZDU-HXUWFJFHSA-N 406.914 2.472 0 40 HEAB COc1ccc(NC(=O)CN2[C@H](C(=O)O)C[C@H](NC(C)=O)[C@@H]2c2ccccc2)cc1 257295203 QXKLLQQIQUOWOL-ZJOUEHCJSA-N 411.458 2.039 0 40 HEAB CCN(CC)S(=O)(=O)N1CCO[C@H](c2nccnc2-c2ccc(OC)cc2)C1 257317773 VLBRHASKPRVJDL-KRWDZBQOSA-N 406.508 2.112 0 40 HEAB CCS(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3nc(C)cc(O)n3)c2)C1 260707958 CRECDTHPXSKVOK-HNNXBMFYSA-N 404.492 2.158 0 40 HEAB Cc1nc(COCC[C@H]2CCOC23CN(S(=O)(=O)c2cccnc2)C3)cs1 306132606 LNRNKAICJSKBJS-HNNXBMFYSA-N 409.533 2.233 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCN1CCCCC1 408701762 FJDAAHUONPKPDQ-UHFFFAOYSA-N 423.579 2.332 0 40 HEAB CC(C)c1ccc(S(=O)(=O)N(c2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 575423006 NIPKGFAZLCXPGW-OALUTQOASA-N 409.529 2.163 0 40 HEAB O=C(CN1CCN(c2ccccc2)C1=O)N1CCC[C@@H](Oc2ncc(Cl)cn2)C1 575608293 FFAZQHJHKFQIIS-QGZVFWFLSA-N 415.881 2.442 0 40 HEAB CS(=O)(=O)CCN1C(=O)CC[C@@]12CCCN(Cc1cc(F)ccc1F)CC2 585100255 IZRNVHJOALSREJ-LJQANCHMSA-N 400.491 2.357 0 40 HEAB Cc1nn(C)c(C)c1/C=C/C(=O)N1CCC[C@H]1c1nccnc1Nc1ncccn1 585292719 RTEOEQSMKOSVCH-OZSKJFCKSA-N 404.478 2.737 0 40 HEAB COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1 1365505 XWZFOBLZYMSNFL-QGZVFWFLSA-N 418.515 2.421 0 40 HEAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)N1CCc2ccccc21 3544580 ZDXBRKNCHJZUSY-AWEZNQCLSA-N 402.472 2.072 0 40 HEAB O=C1CC[C@H](C(=O)N(C[C@@H]2CCCO2)C2(C(=O)NC3CCCCC3)CCCCC2)N1 4571613 ABRHSPDWHVCBLZ-RBUKOAKNSA-N 419.566 2.424 0 40 HEAB CCN(CC)CCCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1 4791643 ZRIZNQIHEWVWBM-UHFFFAOYSA-N 422.529 2.394 0 40 HEAB COc1ccc(C(=O)NCCc2ccccn2)cc1S(=O)(=O)NC1CCCC1 5938738 GAFZDWSXUNYUPI-UHFFFAOYSA-N 403.504 2.284 0 40 HEAB COCCCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(F)c(F)c2)c1=O 6679229 XQKVOFZDLQPDHS-UHFFFAOYSA-N 409.414 2.178 0 40 HEAB COc1ccc(CNCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1 6712081 XGFOGZUESGTPRY-UHFFFAOYSA-N 411.911 2.327 0 40 HEAB C[C@@H](OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)c1ccc(NS(C)(=O)=O)cc1 6975662 RYVLDYBRLRKGJU-GFCCVEGCSA-N 414.439 2.328 0 40 HEAB COC(=O)C1CCN(C(=O)COC(=O)c2cc(OC)ccc2Br)CC1 7203546 VPXXXQGVJVYHDO-UHFFFAOYSA-N 414.252 2.026 0 40 HEAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)N1CCNC1=O 9469389 JDRSNGRONSPUAS-UHFFFAOYSA-N 423.454 2.307 0 40 HEAB CCN1CCN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(C)cc2)C(=O)C1=O 9599710 RIJCRXKHIVWSIQ-GOSISDBHSA-N 424.526 2.425 0 40 HEAB Cn1c(=O)n(CCC(=O)Nc2cccc(-c3nnnn3C3CC3)c2)c2ccccc21 9958536 OJHYRVNKPVTKRX-UHFFFAOYSA-N 403.446 2.357 0 40 HEAB CCN(CC)C(=O)CSC(Nc1ccc(F)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974349 OTYMTECJRRDMRF-UHFFFAOYSA-N 422.482 2.101 0 40 HEAB COC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@@H]1c1ccccc1 10273325 SSRRWMDXKSQNOP-GOSISDBHSA-N 400.456 2.250 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3cccc(F)c3)CC2)cc1 10566072 ZGZSPRBLPNYLHX-UHFFFAOYSA-N 406.479 2.482 0 40 HEAB Cc1ccc(COc2ccc(N3CCn4c3nc3c4c(=O)n(C)c(=O)n3C)cc2)cc1 11692409 VKXFQTVQTYMVKN-UHFFFAOYSA-N 417.469 2.473 0 40 HEAB Cc1ccc2nc3c(cc(C(=O)NC[C@@H]4COc5ccccc5O4)n3C)c(=O)n2c1 12421568 KVAFQVZTOAGYKF-CQSZACIVSA-N 404.426 2.064 0 40 HEAB CCOc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccccc3)c(=O)n2C)cc1 12538459 GGTMDBZCKOZURA-UHFFFAOYSA-N 417.469 2.495 0 40 HEAB CC1=C(C)C[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)[C@H](C(=O)O)C1 17089282 KALWCNXWNQMLDY-HUUCEWRRSA-N 412.533 2.028 0 40 HEAB COc1ccccc1NC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 18174008 LMONEVODLWHKMN-UHFFFAOYSA-N 405.476 2.038 0 40 HEAB O=C(c1ccccc1F)N1CCc2c(nc([C@@H]3CCN(C(=O)C4CCC4)C3)[nH]c2=O)C1 19347650 UEDFAHONFDLBES-OAHLLOKOSA-N 424.476 2.224 0 40 HEAB CN1CCN(C(=O)c2cc(-c3ccc(F)cc3)n(C)n2)C[C@@H](Cc2ccccn2)C1=O 19696836 QSVYRRSLVHMGNK-QGZVFWFLSA-N 421.476 2.394 0 40 HEAB C[C@@H]1C[C@H]1C(=O)N1CCC[C@@H](N2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)C1 19699858 YOZQFRRGZLGRGO-MISYRCLQSA-N 424.545 2.220 0 40 HEAB O=C(Nc1ccc(F)cc1)c1ccc(C2CCN(C(=O)Cn3cncn3)CC2)nc1 19705858 MZEKREYODRWOFK-UHFFFAOYSA-N 408.437 2.471 0 40 HEAB Cc1sc2ncnc(N3CCC(C(=O)N[C@@H](C)CN4CCOCC4)CC3)c2c1C 19716434 KDHGTGQOPXHRLI-AWEZNQCLSA-N 417.579 2.361 0 40 HEAB CCc1nccn1[C@@H](C)C(=O)N1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O 19718531 CWVCTTYWLOFVRG-INIZCTEOSA-N 409.490 2.120 0 40 HEAB CCN1CCN([C@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2cccnc2)CC1 22457243 DVYOJEXFPKIDKK-LJQANCHMSA-N 408.955 2.392 0 40 HEAB COCCn1c(C)cc(O)c([C@H](c2ccccc2Cl)N2CCN(C)CC2)c1=O 22697630 CALDGEUJFQPAGP-FQEVSTJZSA-N 405.926 2.499 0 40 HEAB COc1ccc(CN2CCN(CCNS(=O)(=O)c3ccc(C)cc3)CC2)cc1F 22785906 VOVAUJVZDKVPFS-UHFFFAOYSA-N 421.538 2.239 0 40 HEAB CC(C)NC(=O)CSc1nnc(N2CCN(C(=O)c3ccccc3F)CC2)s1 23141791 BFDHCTDLBWQCMH-UHFFFAOYSA-N 423.539 2.256 0 40 HEAB O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(I)cc1 23718563 SPHGISQSIYOONI-UHFFFAOYSA-N 422.270 2.447 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)N2CCCCC2)CC1 26782197 BSUDGVDMULXYFD-UHFFFAOYSA-N 407.536 2.313 0 40 HEAB COC(=O)c1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)cc1 31812297 ORDOSZASDPHHBH-CYBMUJFWSA-N 403.402 2.108 0 40 HEAB Cn1cc(C(=O)NCCNC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)c2ccccc21 32087666 BMZIFGSHFQOHBU-MRXNPFEDSA-N 404.470 2.077 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2ccc(Cn3cnc4ccccc4c3=O)cc2)CC1 36359580 VVRLLUIKPMTOCW-UHFFFAOYSA-N 420.469 2.359 0 40 HEAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)NC2CCN(C(=O)C3CC3)CC2)cc1 40071297 BXXAUBDWDBDZGQ-NRFANRHFSA-N 414.550 2.069 0 40 HEAB CC(C)[C@@H](C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1)N1CCCCC1 48310431 YJNCLHOMQXSYTK-NRFANRHFSA-N 402.539 2.406 0 40 HEAB Cc1ccc(NC(=O)Cn2cccc(S(=O)(=O)N3CCC(C)CC3)c2=O)cc1F 49409148 URHOAZFOCHTRKC-UHFFFAOYSA-N 421.494 2.355 0 40 HEAB Cc1ccccc1OC[C@@H](C)NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 55694807 RDVHHWSHEIQKJR-QGZVFWFLSA-N 418.515 2.213 0 40 HEAB Cc1cc(CSc2ncccc2C(=O)N2CCC[C@H](CNS(C)(=O)=O)C2)no1 62580525 AHELCVPNNRHTCW-CQSZACIVSA-N 424.548 2.072 0 40 HEAB Cn1c(=O)c2c(c(-c3ccccc3)cn2C)n(CC(=O)N2CCc3ccccc32)c1=O 67235390 VIZMDJBBVSJIOV-UHFFFAOYSA-N 414.465 2.295 0 40 HEAB Cc1cc2nc(SCC(=O)N3CCOCC3)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67239406 BHTOPGGZQSDISZ-UHFFFAOYSA-N 402.451 2.112 0 40 HEAB O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)N1C[C@@H](O)[C@H](N2CCCC2)C1 72306038 PZYLWCRGURBKTI-RTBURBONSA-N 407.536 2.076 0 40 HEAB O=C(COc1coc(CN2CCOCC2)cc1=O)Nc1cccc(Br)c1 72401062 WWUABZGRUZEJGY-UHFFFAOYSA-N 423.263 2.252 0 40 HEAB COc1cccc(N2CCN(Cc3nc(N)nc(NCc4ccccc4)n3)CC2)c1 72470675 VUCFDWRKZWHCHD-UHFFFAOYSA-N 405.506 2.397 0 40 HEAB Cc1cc(NC(=O)N2CCC[C@H](S(=O)(=O)N3CCc4ccccc43)C2)n(C)n1 95998789 WTWKCNXMQSRNAF-INIZCTEOSA-N 403.508 2.117 0 40 HEAB Cc1occc1C(=O)N1CCC2(CC1)O[C@H](C(=O)NCC(C)C)Cn1ccnc12 96036788 BRRLHBPWQCYMGN-KRWDZBQOSA-N 400.479 2.087 0 40 HEAB O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCCc1ccccn1 96232586 RRPYADLNPVMVTI-FQEVSTJZSA-N 419.485 2.165 0 40 HEAB CCc1ccc(CNc2ncc3c(=O)n(-c4ccc5c(c4)OCO5)c(=O)[nH]c3n2)cc1 102911986 NYIMXBGLUBSRTB-UHFFFAOYSA-N 417.425 2.372 0 40 HEAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc2c(c1)OCO2 223798998 ZCRTYBOFWKSKKW-KRWDZBQOSA-N 420.487 2.285 0 40 HEAB Cc1nccc(C(=O)NC[C@]2(c3ccccc3)CC[C@H](O)[C@@H](N3CCOCC3)CC2)n1 257249129 JGXSLHYRRRUQFF-WPFOTENUSA-N 424.545 2.089 0 40 HEAB CC(C)CC(=O)N1CCO[C@@H](c2nc(N(C)C)ncc2-c2ccc(C(N)=O)cc2)C1 257340680 ZHDTZOOTHGRKLO-GOSISDBHSA-N 411.506 2.255 0 40 HEAB CN(C)C[C@@H](O)COc1ccc(NC(=O)Nc2ccccc2SCC(N)=O)cc1 502237429 BBUZKIGQJAOTBM-OAHLLOKOSA-N 418.519 2.209 0 40 HEAB COc1ccc([C@H]2[C@H](C(=O)Nc3cccc(C(=O)NC(N)=O)c3)CCC(=O)N2C)cc1 571652489 OUILPLBJOBMEJA-MJGOQNOKSA-N 424.457 2.052 0 40 HEAB O=C(NCc1cccnc1)[C@H]1CC[C@@H]2[C@@H](CCN2C(=O)Cc2cccc(F)c2F)O1 585108742 ROKBMRPCXGLSFD-GUDVDZBRSA-N 415.440 2.367 0 40 HEAB COCC(=O)N[C@H]1[C@H](c2cccs2)N(C(=O)NCc2ccccc2)CC[C@@]1(C)O 604383134 OROKVWSEWZVETB-IRFCIJBXSA-N 417.531 2.287 0 40 HEAB biogenic,in-vitro C=CC(=O)N1CCC(C(=O)N2CCC[C@@H](C(=O)NCCC)C2)(c2ccccc2)CC1 1631687375 IHEBBUIHUNWFCR-LJQANCHMSA-N 411.546 2.498 0 40 HEAB Cc1ccc(N2C[C@@H](C(=O)N3CC(Cn4nc(C5CC5)ccc4=O)C3)CC2=O)cc1C 1775967262 KFVQYKTYLZJEPI-IBGZPJMESA-N 420.513 2.249 0 40 HEAB COc1ccc(CNC(=O)N2[C@H]3CC[C@H]2CC2(C3)CN(C)C(=O)[C@H](C)O2)cc1OC 1888942785 FBNMATQMFXRNHM-XIRDDKMYSA-N 417.506 2.156 0 40 HEAB COc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4ccc(N(C)C)cc4)cnc32)cc1 1330767 VBLXYPWUUDJNFB-UHFFFAOYSA-N 418.457 2.296 0 40 HEAB O=c1cccc2n1C[C@@H]1C[C@@H]2CN(C[C@H](O)COc2ccc(Br)cc2)C1 2151759 WFXJDXAYENAAMX-INMHGKMJSA-N 419.319 2.470 0 40 HEAB biogenic COC(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1 3267214 VDIHIHCRROQMAZ-QFIPXVFZSA-N 407.426 2.195 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1 4889991 NPUKKLNOJTXUGO-UHFFFAOYSA-N 401.488 2.228 0 40 HEAB COc1ccc(NC(=O)CN2C(=O)[C@H]3CCCN3C(=O)c3ccccc32)c(OC)c1 4984886 HPLIELYZDSDFCP-GOSISDBHSA-N 409.442 2.294 0 40 HEAB biogenic Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc2n1 6057324 VCRBJNAHQKYRFF-UHFFFAOYSA-N 409.324 2.435 0 40 HEAB Nc1cc(N)nc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)n1 6821884 KRLBNTGFGXNKCS-ZDUSSCGKSA-N 401.492 2.258 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=S)N[C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1 6844507 IBLVXLPQNQQXJF-HDMKZQKVSA-N 409.577 2.065 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(C(=O)NCCc2nnc3ccccn23)ccc1C 11545705 CRMCNOILYPJRJD-UHFFFAOYSA-N 415.519 2.041 0 40 HEAB COc1ccc(OC)c2c1s/c(=N/C(=O)CS(=O)(=O)c1ccccc1)n2C 12237972 PNGJBTFECOCVNL-VHEBQXMUSA-N 406.485 2.158 0 40 HEAB CCn1cc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)c(=O)c2ccc(C)nc21 12408355 PNKCWINWMHMSHG-UHFFFAOYSA-N 420.469 2.450 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@@H](C(=O)O)C(C)C 12664453 BSXPESPJBOPAOJ-XYPHTWIQSA-N 415.494 2.206 0 40 HEAB biogenic CCOC(=O)C1=C(c2ccccc2)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccncc1 12970543 ZYGUYQOZFMNAAC-INIZCTEOSA-N 418.453 2.011 0 40 HEAB Cc1noc(C)c1C(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 15580222 WJJCHLGRNDLYPH-UHFFFAOYSA-N 413.865 2.453 0 40 HEAB O=C(CNS(=O)(=O)Cc1ccccc1Cl)N1CCO[C@@H](c2ccccc2)C1 16847602 CBSDPKVQGXKJOB-GOSISDBHSA-N 408.907 2.360 0 40 HEAB CCc1ccccc1Nc1nc(N)nc(COC(=O)CCn2c(C)csc2=O)n1 17153643 CCVQRFVVFVJYIF-UHFFFAOYSA-N 414.491 2.425 0 40 HEAB CCCN1C(=O)NC2(CCN(C(=O)c3ccc(OCC)c(OCC)c3)CC2)C1=O 17271849 HILWSXPIHOBNNC-UHFFFAOYSA-N 403.479 2.421 0 40 HEAB CC(C)C(=O)N1CCC[C@H](c2cc3nc4c(c(O)n3n2)CN(C(=O)C2CC2)CC4)C1 19085496 NSNTVKBTEHVKBT-HNNXBMFYSA-N 411.506 2.092 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(C)s1 19200798 GANOSZLPOYNPPU-UHFFFAOYSA-N 407.561 2.313 0 40 HEAB CC(C)(C)NC(=O)[C@H]1[C@@H](C(=O)NCc2ccccn2)[C@@]1(C)C(=O)c1ccccc1N 19576082 PQIRDUVYWWAVLE-YZZKKUAISA-N 408.502 2.330 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)NCc2ccccc2-n2ccnc2)ccc1OC 22525517 QKINMIVVXAYQQF-UHFFFAOYSA-N 414.487 2.109 0 40 HEAB NC(=O)c1ccc(N2CCCC2)c(NC(=O)CCN2C(=O)c3ccccc3C2=O)c1 22766320 DZBQJCMCJLSGMX-UHFFFAOYSA-N 406.442 2.011 0 40 HEAB CCOC(=O)CN(CCOC)S(=O)(=O)c1ccc(Br)cc1Cl 32932924 CCQJCGYIEBVNHM-UHFFFAOYSA-N 414.705 2.303 0 40 HEAB O=C(NCC(=O)N1CCN(c2ccc(O)cc2)CC1)c1cccc(Br)c1 33023720 FXMBCVNPWAXAFQ-UHFFFAOYSA-N 418.291 2.233 0 40 HEAB CN(C)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@]12C(=O)N(C)c1ccccc12 33896911 FWMURFMWNBJXJT-XMMPIXPASA-N 417.465 2.421 0 40 HEAB Cn1cc([C@H](C(=O)O)N2CCN(Cc3cccnc3)CC2)c2ccc(C(=O)O)cc21 36365235 PEOIBYQKPLKOLN-HXUWFJFHSA-N 408.458 2.215 0 40 HEAB O=C(NCCCc1ccccc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 44949536 XNTUHAQQSSLHBW-UHFFFAOYSA-N 402.516 2.211 0 40 HEAB Cn1cc(CN2CCC3(CC2)C[C@@]2(CO3)NC(=O)c3cc(Cl)ccc3N2)cn1 72325614 YSADAVCVLCENAX-FQEVSTJZSA-N 401.898 2.380 0 40 HEAB C[C@@H](C(=O)Nc1nccs1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1O2 72326639 BMSWXGGWCYJKMI-HXPMCKFVSA-N 400.460 2.001 0 40 HEAB Cc1nc(=O)c2cccnc2n1C1=CCN(C(=O)[C@@H]2CC(=O)OC23CCCC3)CC1 72396448 FYEQUYDYAYSBAX-KRWDZBQOSA-N 408.458 2.049 0 40 HEAB Cc1nnc(C2CCN(C(=O)C[C@H]3CSc4nc(C)c(C)c(=O)n43)CC2)s1 77100538 WTYNRFJQJKZOEN-AWEZNQCLSA-N 405.549 2.463 0 40 HEAB COCCn1nc([C@@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)n(C2CC2)c1=O 77150176 KKZUEVVAYBNREX-MRXNPFEDSA-N 423.517 2.456 0 40 HEAB CCS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2N(C)C)c(OC)c1 95445269 IXDTWYWGWDMTEL-UHFFFAOYSA-N 413.521 2.324 0 40 HEAB O=C(CN1CCN(CC(=O)N2CCCCCC2)CC1)NCCc1cccc(Cl)c1 95961228 HUDDQMKQXACAQQ-UHFFFAOYSA-N 420.985 2.019 0 40 HEAB COCC(=O)N1CCC2(CC1)O[C@H](C(=O)Nc1cccc(Cl)c1)Cn1ccnc12 96144666 MFNUFVAABWGKNV-INIZCTEOSA-N 418.881 2.038 0 40 HEAB O=C(NCCO)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1 98074717 JICNYGJJBJFGBO-NRFANRHFSA-N 410.495 2.064 0 40 HEAB CC(C)N1CCc2c(nc3cc([C@H]4CCCCN4C(=O)[C@@H]4CCCO4)nn3c2O)C1 100234081 SYPXEONJZDDMNS-MOPGFXCFSA-N 413.522 2.434 0 40 HEAB COc1ccc(CNC(=O)[C@@H]2[C@@H]3C(=O)N(CCc4ccccc4)C[C@@]34C=C[C@H]2O4)cc1 100787601 HRVRBCMCGSNJCC-FFHOAYQKSA-N 418.493 2.336 0 40 HEAB O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1I 104276301 ANGNOTSSIBLUDR-FCIDVOKBSA-N 422.222 2.037 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3ccccc3C)no2)cc1 222650900 ANLDTESDKVOIFM-UHFFFAOYSA-N 414.487 2.290 0 40 HEAB CN(C)c1cnnc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c1 224315667 RCRDRGSRLCYHIB-UHFFFAOYSA-N 415.441 2.072 0 40 HEAB CN(C)c1nc(N2CCCCC2)ncc1NS(=O)(=O)c1ccc2c(c1)OCCO2 224345677 FGJLPGQVHOZNJH-UHFFFAOYSA-N 419.507 2.105 0 40 HEAB COc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1 224372537 FCZDTCMABAWHTD-UHFFFAOYSA-N 424.544 2.353 0 40 HEAB CCOCCOc1ccc(CN2CCC[C@H]3OC[C@@H](NC(C)=O)[C@](C)(O)C[C@H]32)cc1 257206101 BBVSOVVFDGAOOJ-SSGKUCQKSA-N 420.550 2.111 0 40 HEAB CNC(=O)c1sc2nc([C@@H]3CCCN3C(=O)CN3CCCCC3)ccc2c1N 257240002 HRRPIPVBZNVBCS-HNNXBMFYSA-N 401.536 2.388 0 40 HEAB CC(=O)NC1CCN(C[C@]2(O)CCCN(C(=O)c3cc4ccccc4[nH]3)CC2)CC1 257313757 UTZNELZVKHTPOI-QHCPKHFHSA-N 412.534 2.126 0 40 HEAB O=C(NCc1ccccc1)c1nnc2n1C[C@H]1CN(C(=O)c3ccc(F)cc3)C[C@H]1C2 306142587 XDWCRSFHHRNSQB-QZTJIDSGSA-N 419.460 2.292 0 40 HEAB COc1ccc(OC)c(NC(=O)COC(=O)CCCC(=O)Nc2nnc(C)s2)c1 408680156 DKQBGLJMZVTOCB-UHFFFAOYSA-N 422.463 2.154 0 40 HEAB CC(C)c1ccc(S(=O)(=O)N(c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1 575423008 NIPKGFAZLCXPGW-RBUKOAKNSA-N 409.529 2.163 0 40 HEAB COc1ccccc1CNC[C@@]1(O)CCN(C(=O)c2ccc(Cl)cc2)C[C@@H]1O 585286306 YPMLFEDCQVDUOA-FPOVZHCZSA-N 404.894 2.076 0 40 HEAB Cc1nc(Nc2cnccn2)cc([C@@H]2CCN(C(=O)/C=C/c3c(C)nn(C)c3C)C2)n1 585292371 LHKLXRGLZBAARM-FUTAKVPZSA-N 418.505 2.698 0 40 HEAB Cc1ccc(OCC2CCN(C(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2)nn1 1775969438 RFHUYTLJXGZYOI-UHFFFAOYSA-N 408.458 2.370 0 40 HEAB COc1cc([C@H]2c3cc4c(c(O)c3C[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 639868 JGGWNGRBXJWAOC-YKJXYISPSA-N 400.383 2.321 0 40 HEAB biogenic,in-vitro CSCC[C@H](NC(=O)[C@@H](C)Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)O 2126629 PIUQWHRUBDAABM-BZNIZROVSA-N 405.472 2.372 0 40 HEAB biogenic O=S(=O)(c1cccc(-c2n[nH]c(=S)n2Cc2ccco2)c1)N1CCOCC1 3327462 PZPNBQYVQVKWDN-UHFFFAOYSA-N 406.489 2.270 0 40 HEAB CC(C)OCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl 3766876 CQLBKTVOCRZGQG-UHFFFAOYSA-N 419.913 2.362 0 40 HEAB CCCCc1ccc(NC(=O)CSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)cc1 4571038 IWZDTFIEWVCJNY-UHFFFAOYSA-N 415.519 2.044 0 40 HEAB CCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)c(C)c1 4943998 KEDGXTAHXVDYMD-UHFFFAOYSA-N 420.487 2.107 0 40 HEAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccn2)c2c(n(C)c(=O)n(C)c2=O)N1 6498361 ZUDJUOIJGFPHGL-GOSISDBHSA-N 418.453 2.054 0 40 HEAB O=C(NCCc1c[nH]c2ccccc12)[C@H]1[C@@H]2C(=O)N(Cc3ccco3)C[C@]23C=C[C@H]1O3 6624433 HIZDGMOITDTFEJ-GECPAALWSA-N 417.465 2.402 0 40 HEAB biogenic COc1ccc(C(=O)N(C)Cc2ccccc2F)cc1S(=O)(=O)N1CCOCC1 8284745 ASCDKEBPYLYULX-UHFFFAOYSA-N 422.478 2.127 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)Nc2cccc(C(=O)OC)c2)Oc2ccccc21 10009260 SBWZXZLXYIGGAA-QGZVFWFLSA-N 404.444 2.029 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 12918519 NOOKBRYMPVHDSR-MEDUHNTESA-N 423.516 2.409 0 40 HEAB Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O 12937850 AWXRNNGLQKOZOA-HNNXBMFYSA-N 415.515 2.383 0 40 HEAB Cc1c(OCC(=O)N2CCN(CCO)CC2)ccc2c(-c3ccccc3)cc(=O)oc12 13692906 OMSUJGYFKKLCFO-UHFFFAOYSA-N 422.481 2.284 0 40 HEAB biogenic Nc1nonc1C(=O)NCCNCc1ccc(OCc2ccc(Cl)cc2)cc1 13942021 YKCSWMOBJVVEQK-UHFFFAOYSA-N 401.854 2.404 0 40 HEAB O=C(CNC(=O)c1ccccc1Cl)Nc1cccc(S(=O)(=O)N2CCCC2)c1 15436782 SLLZHFQULWKTGE-UHFFFAOYSA-N 421.906 2.493 0 40 HEAB O=C(CCS(=O)(=O)c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 15436814 MIXWPZYKMWHHKR-UHFFFAOYSA-N 422.528 2.274 0 40 HEAB CC1CCC2(CC1)NC(=O)N(NC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1)C2=O 18038565 DZMWESSXFDEUDK-UHFFFAOYSA-N 414.506 2.246 0 40 HEAB O=C(c1c[nH]nc1C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCCC1 19335088 URYHQRYBHISZJX-UHFFFAOYSA-N 406.483 2.353 0 40 HEAB CNc1nc([C@H]2CCCN2S(=O)(=O)CCc2ccccc2)nc2c1CN(C)CC2 19710895 AWLMSUSMBHXTHG-LJQANCHMSA-N 415.563 2.216 0 40 HEAB O=C(COc1ccc(Cl)cc1)NCCNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 20720515 PNLFXOBVJUAZTI-HNNXBMFYSA-N 415.877 2.004 0 40 HEAB CCOc1ccccc1N(CC(=O)NCCN(C)c1ccccc1)S(C)(=O)=O 22332869 ATBIOERMFWJQFS-UHFFFAOYSA-N 405.520 2.104 0 40 HEAB C[C@@H](NC(=O)CN1CCN(Cc2ccc3c(c2)CCO3)CC1)c1ccc2c(c1)OCO2 22806484 NBUCWXJYVCVPGK-QGZVFWFLSA-N 423.513 2.345 0 40 HEAB Cc1ccc([C@H](CNC(=O)c2ccc(Cn3cncn3)cc2)N2CCN(C)CC2)cc1 22888267 UDZJBOYMHITXTP-QHCPKHFHSA-N 418.545 2.353 0 40 HEAB Cc1ccccc1N1CCN(CC(=O)NCC2(N3CCOCC3)CCCCC2)CC1 23642300 XKXQDTLDFIKXSM-UHFFFAOYSA-N 414.594 2.268 0 40 HEAB O=C(NCCCN1CCN(c2ncccn2)CC1)c1cc(F)ccc1Br 23895297 IFRPJXVVHXBNRF-UHFFFAOYSA-N 422.302 2.320 0 40 HEAB O=C([C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)N1CCOCC1 26110394 OKFYCFDSTZPQKR-CYBMUJFWSA-N 421.346 2.394 0 40 HEAB CNC(=O)c1ccc(CN(C(=O)c2cccc(NS(C)(=O)=O)c2)C2CC2)cc1 26122275 HTKJEQPOYHITGJ-UHFFFAOYSA-N 401.488 2.223 0 40 HEAB CCn1c(SCc2csc(NC(C)=O)n2)nc2cc(S(N)(=O)=O)ccc21 32877118 IYHJSWSECNPNCU-UHFFFAOYSA-N 411.534 2.411 0 40 HEAB O=C(CN1C(=O)COc2ccccc21)N1CCN(c2nc3ccccc3s2)CC1 35314213 LSYUAONDAMOWDP-UHFFFAOYSA-N 408.483 2.371 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCc3nc(N4CCCC4)nc(N(C)C)c3C2)cc1 35919894 OFLYUCDIIPJMPO-UHFFFAOYSA-N 401.536 2.198 0 40 HEAB COc1ccc(CNC(=O)Cn2nc3c(Oc4ccccc4C)nccn3c2=O)cc1 49008680 WNLKZTSHHIYZKV-UHFFFAOYSA-N 419.441 2.317 0 40 HEAB O=C(Nc1ccc(-c2noc(=O)[nH]2)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2F)C1 72280508 XBZUXDWLTHCXLC-LLVKDONJSA-N 400.341 2.300 0 40 HEAB Cc1cc(I)cnc1NC(=O)CN1C(=O)c2ccccc2C1=O 72305131 QCRHXLIBPMVFLE-UHFFFAOYSA-N 421.194 2.229 0 40 HEAB Cc1csc(NC(=O)[C@@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2ccccc2O3)n1 72326730 SKWQDOHJNXYJTL-ZUOKHONESA-N 414.487 2.310 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCO[C@@H](c3n[nH]cc3-c3ccnc(N)c3)C2)cc1C 72391976 UYJVZOUQAXKZFP-GOSISDBHSA-N 413.503 2.433 0 40 HEAB COc1ccc([C@H](C)NC(=O)c2nc3nc(C)cc(C)n3n2)cc1Cn1cccn1 84109840 PBZZIADNJINANM-HNNXBMFYSA-N 405.462 2.486 0 40 HEAB Cn1c(=O)/c(=C/c2ccc(Br)cc2F)s/c1=C\C(=O)c1ccco1 98004825 RIAGGHXEGCWLCR-MVVLNPSNSA-N 408.248 2.434 0 40 HEAB CC(C)C(=O)Nc1nnc(S(=O)(=O)NCCOc2ccccc2Cl)s1 222898463 OJLUGISFORPWIV-UHFFFAOYSA-N 404.901 2.143 0 40 HEAB COc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)c1 224799284 WAALJCOZMNHGFR-UHFFFAOYSA-N 411.432 2.001 0 40 HEAB O=C1NC2(CCCCC2)C(=O)N1Cc1ccccc1CNc1nccn2cnnc12 538937614 LVSVXHYZMKFQAL-UHFFFAOYSA-N 405.462 2.491 0 40 HEAB COCCCn1c(C)cc(=O)c([C@@H](CC(=O)OC)c2ccc(O)c(OC)c2)c1O 1547206078 XZMXSXQAFCKBTG-HNNXBMFYSA-N 405.447 2.308 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 917279 LVBDFSUCRNZALE-UHFFFAOYSA-N 420.472 2.087 0 40 HEAB CC[C@](C)(C(=O)NC1CCCC1)N(C(=O)C[C@H]1NC(=O)NC1=O)c1ccc(C)cc1 2494347 IIGCUMQYEWJQSS-VGOFRKELSA-N 414.506 2.154 0 40 HEAB O=C(COC(=O)CNC(=O)c1ccc(F)cc1)Nc1ncc(Cl)cc1Cl 3268363 WQJVVXJUQGHOCA-UHFFFAOYSA-N 400.193 2.439 0 40 HEAB CN(C)CCCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccncc1 4130377 PGTCWYWMIWDJIR-UHFFFAOYSA-N 403.537 2.479 0 40 HEAB CCCc1nc(SCC(=O)Nc2ccccc2C)c2c(=O)n(C)c(=O)n(C)c2n1 4138985 YZANKAIUOJTKGX-UHFFFAOYSA-N 413.503 2.019 0 40 HEAB CCOC(=O)c1c(NC(=O)COC(=O)[C@H](NC(C)=O)C(C)C)sc2c1CCC2 4460449 DRIWOXYIOZTLLM-MRXNPFEDSA-N 410.492 2.056 0 40 HEAB CCCCCCn1c(=O)c2c(nc3n2C[C@H](O)CN3c2ccc(C)cc2)n(C)c1=O 5252191 NFCFDTSNDHHUCV-QGZVFWFLSA-N 411.506 2.298 0 40 HEAB O=C1COc2ccc(C(=O)COC(=O)C[C@H]3Sc4ccccc4NC3=O)cc2N1 5290983 JDHKEOYQWWNDJN-QGZVFWFLSA-N 412.423 2.247 0 40 HEAB O=C(COC(=O)c1n[nH]c2ccccc12)c1ccc(S(=O)(=O)N2CCCC2)cc1 6370746 RAPGVGSIEOOZBE-UHFFFAOYSA-N 413.455 2.387 0 40 HEAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccn2)c2c(n(C)c(=O)n(C)c2=O)N1 6498362 ZUDJUOIJGFPHGL-SFHVURJKSA-N 418.453 2.054 0 40 HEAB COc1cccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@H]3CCO)C2=O)c1 6661096 XEDZTIBBYFSDEI-ZKMNFCBKSA-N 404.488 2.495 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ccc(F)cc3)CC2)cc1 8128731 PTQISWRQTSETGL-UHFFFAOYSA-N 406.479 2.300 0 40 HEAB CCCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2ccccc2Cl)n(C)c1=O 8724529 JZTTXGQLAZPNPP-UHFFFAOYSA-N 400.870 2.356 0 40 HEAB O=C1c2ccccc2C(=O)N1CCSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1 9646629 YXTLVKYVFBZGOZ-UHFFFAOYSA-N 417.450 2.497 0 40 HEAB COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@@H](c2ccc(F)cc2)n2nnnc2N1 10232291 MJZAVENIANQPFA-QGZVFWFLSA-N 409.377 2.146 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(SCC(=O)NC(=O)c2ccccc2)nc1 12540497 GIWQBULLRGBNME-UHFFFAOYSA-N 407.517 2.161 0 40 HEAB COc1ccc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1F 12686505 HMEGHHPYRWZVAK-UHFFFAOYSA-N 424.450 2.116 0 40 HEAB C[C@H](NC(=O)Cn1nnn(-c2ccccc2)c1=O)c1ccc(Br)cc1 12870715 PAAPBNUCJBJKQS-LBPRGKRZSA-N 402.252 2.069 0 40 HEAB COc1cc(C(=O)NCCCN2CCOCC2)ccc1OCc1c(C)noc1C 12899650 FFANNVPTLAJJFB-UHFFFAOYSA-N 403.479 2.331 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)NCCNC(=O)c3ccc(C)c(F)c3)CC2=O)c1 12914411 NUYMDMOWALWQFK-INIZCTEOSA-N 413.449 2.042 0 40 HEAB Cn1c(=O)c2c(nc(OCc3ccco3)n2Cc2ccccc2Cl)n(C)c1=O 13513010 LIXYLMCKJJRKMV-UHFFFAOYSA-N 400.822 2.307 0 40 HEAB O=C(CNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)NCc1ccco1 14187668 BJZUIQXIQFIVLU-UHFFFAOYSA-N 416.437 2.084 0 40 HEAB COc1cccc([C@H]2CN(C(=O)C3CC3)[C@@H]3CCN(C(=O)c4cnccn4)C[C@H]23)c1 19566296 CPCNJLICQGFTBX-SFHLNBCPSA-N 406.486 2.352 0 40 HEAB C[C@@H]1C[C@@H]1C(=O)N1CCC(N2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)CC1 19699465 GKJXCGGXJQJDDX-XLIONFOSSA-N 424.545 2.220 0 40 HEAB CCc1nc2ccccc2n1CC(=O)NCc1ccccc1S(=O)(=O)N(C)C 21634549 GWTTVWDVQLHVPV-UHFFFAOYSA-N 400.504 2.165 0 40 HEAB COc1cc2c(cc1OC)CN(CN1C(=O)C(=O)N(Cc3ccccc3)C1=O)CC2 22358359 ATQYKVYPLOFAQG-UHFFFAOYSA-N 409.442 2.010 0 40 HEAB O=C(COC(=O)Cn1cnc2ccccc2c1=O)NCC1(c2ccccc2)CCC1 23501914 AOMAFXQRRDSAKY-UHFFFAOYSA-N 405.454 2.178 0 40 HEAB CCc1nnc(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)o1 24528499 SNXAIXWJJNHPRX-UHFFFAOYSA-N 404.414 2.157 0 40 HEAB O=C(NCc1ccccc1Cn1cccn1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 24664750 VXHPMWMZRDRGFT-GOSISDBHSA-N 418.453 2.329 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCC2=O)cc1 26832532 ZYNLNQUBIWFJTK-UHFFFAOYSA-N 401.488 2.246 0 40 HEAB Cc1nc2c(C(=O)NC3CC3)nc(-c3ccco3)cc2n1[C@H]1CCS(=O)(=O)C1 32616518 LGFVYRTVZGNSMJ-ZDUSSCGKSA-N 400.460 2.252 0 40 HEAB CSc1nc(C)c(CCC(=O)Nc2cccc(-c3nnnn3C3CC3)c2)c(=O)[nH]1 32888993 VMUGAHDQOAGODN-UHFFFAOYSA-N 411.491 2.360 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(C(=O)c3ccco3)CC2)c1C 36384797 AAWZHYGUOWCMHX-HNNXBMFYSA-N 401.463 2.430 0 40 HEAB C[C@H](C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2cccs2)CC1 36386014 CXKIQNRYHZDZDZ-OAHLLOKOSA-N 405.545 2.032 0 40 HEAB O=C(c1cnn(-c2ccccc2)n1)N1CCN(C(=O)[C@H]2C[C@H]2c2cccs2)CC1 38730559 WFWTXIJDADDMDX-SJORKVTESA-N 407.499 2.417 0 40 HEAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1nc(N2CCCCC2)ncc1Cl 40135728 UKZUKJHCURHBNK-UHFFFAOYSA-N 406.874 2.020 0 40 HEAB Cc1ccccc1NC(=O)C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 49072128 NRGWCAZNSLTTEV-UHFFFAOYSA-N 415.515 2.425 0 40 HEAB NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1 57480526 RZVCRFWNRDKUBU-HNNXBMFYSA-N 402.369 2.445 0 40 HEAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCCCC1 65615090 AURFICMYTMNMDV-YOEHRIQHSA-N 421.925 2.470 0 40 HEAB CN1C(=O)c2cc(NC(=O)Cn3nc(Cl)ccc3=O)ccc2Oc2ncccc21 79489148 NMNHAKRZOWNBSO-UHFFFAOYSA-N 411.805 2.313 0 40 HEAB O=C(NCc1ccncc1)C1=NO[C@@]2(CCCN(C(=O)Cc3ccc(F)cc3)C2)C1 96225316 GZSYCXVNGNLEPW-QFIPXVFZSA-N 410.449 2.217 0 40 HEAB COc1ccc(CNC(=O)[C@H]2[C@@H]3C(=O)N(CCc4ccccc4)C[C@@]34C=C[C@H]2O4)cc1 100787598 HRVRBCMCGSNJCC-XAISMOLKSA-N 418.493 2.336 0 40 HEAB O=C1/C(=C\N[C@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1ccc(F)cc1 102611046 CNZQSKLPYQXAIU-DZBQEORWSA-N 400.431 2.130 0 40 HEAB CCOc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)CC)c3ccccc3O2)cc1 113946262 JWQCKELDAOIVPJ-LJQANCHMSA-N 404.488 2.319 0 40 HEAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)cc1 222630291 JWJTXRZSFUEEGU-UHFFFAOYSA-N 406.504 2.419 0 40 HEAB CN(CCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1)c1ccccc1 225227506 QFLVRPOBJBEZRI-UHFFFAOYSA-N 417.516 2.205 0 40 HEAB Cc1nn(C)c(Cl)c1S(=O)(=O)N1C[C@@H]2CCC[C@](O)(c3cccnc3)[C@H]2C1 248019613 HLZCBYGVBQGGJK-YEWWUXTCSA-N 410.927 2.085 0 40 HEAB COc1ccccc1/C=C/C(=O)NCCn1cc(-c2nc(-c3cccnc3)no2)nn1 252488296 IORDBCUBGNCQSE-CMDGGOBGSA-N 417.429 2.228 0 40 HEAB CCOC(=O)[C@@H]1C[C@@]23C=C[C@@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@H]3C5 253505018 ONBDLKAADLMHFE-KQUHIEFCSA-N 411.498 2.479 0 40 HEAB biogenic,in-vitro O=C1N(Cc2ccncc2)CCO[C@]12CN(Cc1ccncc1)C[C@H]2c1cccnc1 306123034 ACWVAYMRIVOQMH-UPVQGACJSA-N 415.497 2.269 0 40 HEAB COC(=O)c1ccccc1-n1ncc(NC[C@](C)(O)C(F)(F)F)c(Cl)c1=O 553786319 UXCVCXOVUIAPOK-HNNXBMFYSA-N 405.760 2.398 0 40 HEAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N1C[C@@H](C[C@H]2COCC(=O)N2)c2ccccc21 577412617 ZXDMSLVEXJLFNA-CPBBTPEFSA-N 408.454 2.250 0 40 HEAB Cc1cc(C)nc(Nc2nccnc2[C@@H]2CCCN(C(=O)/C=C/c3ccnn3C)C2)n1 585293136 XYVYCNJNZURTDU-DKRLNXSXSA-N 418.505 2.780 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)CCC4=O)c3)CC2=O)cc1 1461414 GGCCCDDLPMRGET-AWEZNQCLSA-N 408.410 2.307 0 40 HEAB COc1ccccc1C(=O)N/C(=C\c1cn(C)c2ccccc12)C(=O)NCCCO 1815909 MYOYTDGNVABRBA-RGEXLXHISA-N 407.470 2.456 0 40 HEAB biogenic O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)NCCN1C(=O)CSC1=O 2626974 OPJXCWOCRKCBGB-UHFFFAOYSA-N 416.430 2.247 0 40 HEAB COc1ccccc1NC(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 3007744 NUMOUFOPJORCGR-UHFFFAOYSA-N 421.453 2.330 0 40 HEAB C[C@@H]1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)C1 4385788 VBMHMEBXXOOSFN-CQSZACIVSA-N 415.925 2.367 0 40 HEAB O=C(C[S@@](=O)CC(=O)Nc1ccc(Cl)cc1)NC[C@H]1OCCc2ccccc21 4410378 QVTDHYIEVLGFTQ-WRHNGFHOSA-N 420.918 2.457 0 40 HEAB CCOc1ccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCC3)cc1 4851659 LOUOBGFCSPLRHG-UHFFFAOYSA-N 416.547 2.423 0 40 HEAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc3ccccc3n2)c1 4965627 CEMZXUQEACIMAP-UHFFFAOYSA-N 413.455 2.281 0 40 HEAB Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)OC(=O)c2ccccc2NCCO)cc1 5278048 NCULRZZOVUXEQD-INIZCTEOSA-N 413.474 2.042 0 40 HEAB CCCc1sc(C(=O)OCCCn2c(=O)c3c(ncn3C)n(C)c2=O)cc1CC 5309454 DSLPDEQLTLEOQO-UHFFFAOYSA-N 418.519 2.257 0 40 HEAB COc1cc(C(=O)N(Cc2ccc(C)o2)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC 6810305 ZNPLLEMIUFJSPV-HNNXBMFYSA-N 423.487 2.443 0 40 HEAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NC[C@H]1COc2ccccc2O1 7019625 PQGCXOWPHUGATN-NSHDSACASA-N 402.756 2.477 0 40 HEAB CC(C)NC(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CN(C)Cc2ccccc2)nn1 8299219 PYPXVEFUSIRPQE-FCEUIQTBSA-N 410.566 2.145 0 40 HEAB biogenic,in-vitro NS(=O)(=O)c1ccc(NC(=O)COc2ncnc3sc4c(c23)CCCC4)cc1 9128820 QWRHHQFKVZRZCR-UHFFFAOYSA-N 418.500 2.235 0 40 HEAB Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 9561379 YNCSTHZCRBVDHY-UHFFFAOYSA-N 422.507 2.023 0 40 HEAB Cc1ccc(-c2nnc3n(Cc4ccccc4F)c4c(=O)n(C)c(=O)n(C)c4n23)cc1 10968970 UBPFHFSIBSVSPW-UHFFFAOYSA-N 418.432 2.244 0 40 HEAB O=C(NCCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccc(F)cc1F 11796136 NXAZRDBIQHCGGM-UHFFFAOYSA-N 423.485 2.237 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3cccc(OC)c3)co2)CC1 11856919 POHZISJOZTZDOY-UHFFFAOYSA-N 416.430 2.142 0 40 HEAB COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)NCc1ccccc1 12004596 OWBIHVPGVOEMOC-UHFFFAOYSA-N 410.517 2.104 0 40 HEAB C[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)Nc3ccc(C(N)=O)cc3)c(Cl)c2)C1=O 12006063 PXRVVRZUHYVNAZ-SNVBAGLBSA-N 421.862 2.004 0 40 HEAB COc1ccc(NC(=O)[C@@H](C)n2nc(-c3c(C)nn(C)c3C)ccc2=O)cc1OC 12185994 KWKRSKIRQIMJPC-CQSZACIVSA-N 411.462 2.478 0 40 HEAB CCOc1ccc(N2CCn3c2nnc(C(=O)NCc2ccc(C)cc2)c3=O)cc1 12234123 KOIKURZARCYBCX-UHFFFAOYSA-N 405.458 2.427 0 40 HEAB CCCc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1 12905280 CSJNKWBMYOTKRO-UHFFFAOYSA-N 401.488 2.012 0 40 HEAB Cc1cc(C(C)(C)C)ccc1OC[C@H](O)CN1CCN(C(=O)[C@H]2CCCO2)CC1 14242244 MCEMAWAGZIJWCD-TZIWHRDSSA-N 404.551 2.355 0 40 HEAB COc1ccc(C(=O)c2c(CC(=O)c3ccc(C)cc3)n(C)c(=O)n(C)c2=O)cc1 15106204 JSWKLWAFMOYSED-UHFFFAOYSA-N 406.438 2.057 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)NCCSCc2ccccc2F)ccc1OC 17604425 BWBRAJXGBDKLRK-UHFFFAOYSA-N 412.508 2.406 0 40 HEAB C[C@H]1CN(CC(=O)N2CCC(c3nc4ccccc4cc3C(N)=O)CC2)C[C@@H](C)O1 19497405 WVCHEBCDOGJKSM-IYBDPMFKSA-N 410.518 2.149 0 40 HEAB COc1cc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1OC 19549866 ZYFMWFAHMIIYSD-UHFFFAOYSA-N 424.494 2.358 0 40 HEAB CC(C)N1CCC2(CC1)NC(=O)N([C@H]1CCCN(C(=O)Cc3ccccc3)C1)C2=O 19699845 CXDKSNNPEPWULB-IBGZPJMESA-N 412.534 2.015 0 40 HEAB COc1ccc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2cc(OC)ccc2C)cc1 22229664 VFQIBVSRGKWWPH-LJQANCHMSA-N 418.515 2.482 0 40 HEAB O=C(CN1CCN(Cn2c(=O)oc3ccc(Cl)cc32)CC1)N1CCCCCC1 22915112 CXASJZUGCQZAKO-UHFFFAOYSA-N 406.914 2.226 0 40 HEAB O=S(=O)(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(F)cc1F 23977804 UEEUODMOPSTXMT-QGZVFWFLSA-N 400.422 2.456 0 40 HEAB Cc1ccc(-c2noc(CCCN3CCN(C(=O)c4ccc[nH]c4=O)CC3)n2)cc1 24823348 JEZDQEFAMYXCEI-UHFFFAOYSA-N 407.474 2.124 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)NCCC(=O)N3CCc4ccccc4C3)CC2=O)cc1 32073835 AYUBRVYBZHEWMS-IBGZPJMESA-N 421.497 2.139 0 40 HEAB COCCNS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)c2ccc(F)cc2)cc1 32868726 ORMMDPQTQAMBJD-CYBMUJFWSA-N 409.435 2.179 0 40 HEAB O=C(c1cccs1)c1ccccc1C(=O)N1CCN(CC(=O)N2CCCC2)CC1 35269398 DKWUZLAAGKDNAB-UHFFFAOYSA-N 411.527 2.359 0 40 HEAB CCOc1ccccc1CNC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 38753523 PKKBELAMXLKLAA-UHFFFAOYSA-N 418.515 2.177 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3C)cc1 40313022 KKDLGDWNMLSXKK-JOCHJYFZSA-N 407.426 2.411 0 40 HEAB biogenic Cc1ccccc1NC(=O)Cn1cccc(S(=O)(=O)N2CCCCCC2)c1=O 49409200 LGLJNKAIDTZRHX-UHFFFAOYSA-N 403.504 2.360 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)[C@@H]1CS(=O)(=O)C[C@@H]1NCc1ccccc1C 55387510 PXRQUWOZKKKKCA-FXAWDEMLSA-N 423.556 2.041 0 40 HEAB O=S1(=O)CC[C@H](N2CCN(c3ncnc4sc5c(c34)CCCCC5)CC2)C1 57270841 BSVJOFRAXZWVHX-AWEZNQCLSA-N 406.577 2.269 0 40 HEAB O=C(CN1CCN(c2cccc(Cl)c2)CC1)NC[C@H]1COc2ccccc2O1 58175376 KFBMSUYKFFYJQX-SFHVURJKSA-N 401.894 2.418 0 40 HEAB Cc1cc(CSc2ncccc2C(=O)N2CCC[C@@H](CNS(C)(=O)=O)C2)no1 61985792 AHELCVPNNRHTCW-AWEZNQCLSA-N 424.548 2.072 0 40 HEAB Nc1nc(N2CCC(N3CCCCC3)CC2)ncc1S(=O)(=O)c1ccccc1 67336199 BBMQOLOLULJHIY-UHFFFAOYSA-N 401.536 2.346 0 40 HEAB COCc1ccc(C(=O)N2CCO[C@H](c3ncncc3-c3ccnc(N)c3)C2)cc1 72370851 LAENJMIRHRXXKE-IBGZPJMESA-N 405.458 2.481 0 40 HEAB O=C(CNC(=O)c1ccc(Br)s1)OCC(=O)N1CCc2ccccc21 84582027 LMFQPIZTFQZQQN-UHFFFAOYSA-N 423.288 2.373 0 40 HEAB CC(C)[C@@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)NC[C@@H]1CCCO1 95476147 XHUCONGTXLYVJW-RBUKOAKNSA-N 422.957 2.491 0 40 HEAB COc1cccc(NC(=O)c2ccc3nnc([C@@H]4CCN(C(=O)N(C)C)C4)n3c2)c1 96267641 XYIIHDGVKHQMPV-CQSZACIVSA-N 408.462 2.461 0 40 HEAB CCc1c(C)nc2cc([C@@H]3CCCN(C(=O)c4cnn5cccnc45)C3)nn2c1O 100138382 WHACGNUNJKJBRP-CQSZACIVSA-N 405.462 2.368 0 40 HEAB Cc1cccnc1C1(O)[C@@H]2CCC[C@@H]1CN(Cc1cnc(N3CCOCC3)nc1)C2 100149211 WKUNVVSDRZZSRZ-WOJBJXKFSA-N 409.534 2.136 0 40 HEAB O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccc(S(=O)(=O)C(F)F)cc1 101127022 UJIIHFBIBPKADP-ZIAGYGMSSA-N 414.430 2.187 0 40 HEAB COC(=O)c1ccccc1NC(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 219429598 GGDXXJZTFNRLHW-UHFFFAOYSA-N 402.428 2.037 0 40 HEAB COc1ccc(N([C@@H](C)C(=O)NCCOc2cccc(C)c2)S(C)(=O)=O)cc1 223696653 VANZXECKBXGTKV-INIZCTEOSA-N 406.504 2.353 0 40 HEAB CNCC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCC(C(C)(C)C)CC1 257234978 GVVZEROZMDQPPM-WKDRNLAYSA-N 421.557 2.169 0 40 HEAB COc1cccc(O[C@@H]2C[C@@H](NC(=O)c3cncc(C)c3)[C@H](N3CCCC3)[C@H]2O)c1 257297197 RGGVLVTVBAKXME-CZYKHXBRSA-N 411.502 2.174 0 40 HEAB CS(=O)(=O)N1CCC(c2cnc(N3C(=O)OC[C@H]3Cc3ccccc3)cn2)CC1 257316202 VEOSBJCEKDBRCQ-QGZVFWFLSA-N 416.503 2.184 0 40 HEAB Cc1ccc(N2C[C@@H]3Oc4ncccc4S(=O)(=O)N(Cc4ccccc4)[C@@H]3C2)nn1 306132474 LKISYQVVLKQURG-MSOLQXFVSA-N 423.498 2.021 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(C)CC1)C1CCCCC1 408636284 NLPFRNOCIYLKEK-UHFFFAOYSA-N 423.579 2.101 0 40 HEAB O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccc(Cl)cc1 408713041 HTJKQDCEUVDELQ-UHFFFAOYSA-N 421.906 2.379 0 40 HEAB O=C(Nc1cc(C2CC2)nn1[C@@H]1CCS(=O)(=O)C1)c1cccc2c1OCCO2 525028794 BCNOIOAHNOKFCN-CYBMUJFWSA-N 403.460 2.144 0 40 HEAB Cc1nn(C)c(C)c1-c1cc(-c2nc(-c3cc(N4CCN(C)CC4)ccn3)no2)n[nH]1 545799680 YWMGETPLHDEFQT-UHFFFAOYSA-N 419.493 2.291 0 40 HEAB COC(=O)CN1CCC[C@H](CNC(=O)c2nn(-c3ccc(C(C)C)cc3)cc2O)C1 556988511 GKIKRYSHSZTOPQ-MRXNPFEDSA-N 414.506 2.316 0 40 HEAB COc1cccc(C(=O)N2C[C@@H]3COCCN3C3(CN(CCC(C)(C)C)C3)C2)c1 604382671 YMCGTERMXPGRRN-LJQANCHMSA-N 401.551 2.342 0 40 HEAB biogenic,in-vitro O=C(c1ccccc1)N1CCN2[C@H](C1)C(=O)N(Cc1ccccc1)C21CCOCC1 1772595273 IQWQAXZIFCLSHB-OAQYLSRUSA-N 405.498 2.362 0 40 HEAB Cc1ccsc1S(=O)(=O)N1CC[C@H]2C[C@@H](c3ccnc(N(C)C)n3)O[C@@H]2C1 2055759259 DGKZLVXJECRBTF-CWRNSKLLSA-N 408.549 2.453 0 40 HEAB Cn1c(=O)c2c(nc(Cl)n2CC(=O)c2ccc(Cl)c(Cl)c2)n(C)c1=O 639620 WITGSGIOGOLLHG-UHFFFAOYSA-N 401.637 2.277 0 40 HEAB O=C(O)/C=C/C(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2 3187736 NIHKXVILWLDQGY-BQYQJAHWSA-N 411.366 2.077 0 40 HEAB CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 4161164 IPQBUTZZBNIIKD-LBPRGKRZSA-N 421.498 2.303 0 40 HEAB COc1ccc(CN2CC3=C(C2=O)[C@H](c2ccc(OC)c(OC)c2)NC(=O)N3)cc1 4854783 PBOMOTUUSAXLRV-FQEVSTJZSA-N 409.442 2.363 0 40 HEAB COc1ccc(CNC(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)cc1OC 4890419 LTNKCPAWDILYIG-UHFFFAOYSA-N 412.442 2.304 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1 5636671 WDCFZGWCWPMZBO-UHFFFAOYSA-N 414.487 2.216 0 40 HEAB O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2cccnc21)Nc1ccccc1F 6805206 GVCUFWYOTMZAKO-UHFFFAOYSA-N 410.430 2.446 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(-c2nnco2)cc1 7156013 LWYMYUGYWVFDCU-UHFFFAOYSA-N 416.459 2.313 0 40 HEAB CCOC(=O)N1CCN(C(=O)CNc2ccccc2C(=O)NCc2ccccc2)CC1 7718825 UZZRCAHKFULZNM-UHFFFAOYSA-N 424.501 2.329 0 40 HEAB CN1C(=O)[C@@]2(c3ccccc31)N(c1ccc(Br)cc1)C(=O)CS2(=O)=O 8597560 HYJSYAONANFQFC-KRWDZBQOSA-N 421.272 2.040 0 40 HEAB COc1ccc(N2CCn3c2nn(Cc2c(F)cccc2Cl)c(=O)c3=O)cc1 8849331 ZTFDORQRTHUTGQ-UHFFFAOYSA-N 402.813 2.406 0 40 HEAB C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9155502 OFCWKJNDHQOKKC-ZDUSSCGKSA-N 420.473 2.163 0 40 HEAB O=C(/C=C/c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccs2)CC1 9223370 HFVJCLUGPYRPCI-GQCTYLIASA-N 420.512 2.066 0 40 HEAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)no1 9525859 ORWYVFJOBXAURF-LLVKDONJSA-N 422.235 2.280 0 40 HEAB CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(F)cc3)n2)cc1 9844768 RMYCJSSFAWACBP-UHFFFAOYSA-N 417.462 2.427 0 40 HEAB O=CN1CCN(C(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)CC1 10284027 GDBRTXGQLKOKLX-QHCPKHFHSA-N 423.538 2.418 0 40 HEAB COC(=O)c1ccccc1NC(=O)Cn1ncn2nc(-c3ccc(C)cc3)cc2c1=O 11666394 JVPYIOMRSRUSGN-UHFFFAOYSA-N 417.425 2.292 0 40 HEAB CCOCCn1/c(=N\C(=O)c2ccn(C)n2)sc2cc(C(=O)OCC)ccc21 11695590 ICHTZMUEOVNSBE-FMQUCBEESA-N 402.476 2.391 0 40 HEAB COc1cc(-c2nc(C(=O)N3CCC(C(N)=O)CC3)c(C)s2)cc(OC)c1OC 11865416 DKKSPMUGJKQEHS-UHFFFAOYSA-N 419.503 2.482 0 40 HEAB CCOc1ccc(NC(=O)C(=O)NCCCN2CCN(c3ccccc3)CC2)cc1 12069418 CATVNJWQRRUDOJ-UHFFFAOYSA-N 410.518 2.352 0 40 HEAB C[C@H](C(=O)N1CCC[C@]2(C1)NC(=O)c1ccccc1O2)c1n[nH]c(=O)c2ccccc12 12183852 UWYFICQUAHVAPV-PSLXWICFSA-N 418.453 2.168 0 40 HEAB CCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2Cc2ccccc2Cl)n(C)c1=O 12231771 CNUUUXWALPLIFV-UHFFFAOYSA-N 412.881 2.421 0 40 HEAB CCN(CC)CCC[C@H](C)NC(=O)c1nnc2n(c1=O)CCN2c1ccc(C)cc1 12233711 FHNVJRYQHYAYRL-KRWDZBQOSA-N 412.538 2.339 0 40 HEAB CC[C@@H](Oc1cccc(OC)c1)C(=O)N1CCc2c(O)nc(-c3cnccn3)nc2C1 12241673 WZTGSFUBNRTDRT-LJQANCHMSA-N 421.457 2.390 0 40 HEAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccccc1 12795192 FQKUWGYTNPWWTN-UHFFFAOYSA-N 415.471 2.408 0 40 HEAB NS(=O)(=O)c1ccc(CNC(=O)NCCc2ccc(OC(F)F)cc2)s1 12877497 BBMGERRRPIDEIZ-UHFFFAOYSA-N 405.448 2.039 0 40 HEAB Cc1ccc(CNC(=O)CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 12945538 QGHKAFOAPCDFFR-UHFFFAOYSA-N 419.522 2.147 0 40 HEAB CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)c1nnc2ccccn12 13592130 ZAFWRTHTAMVCNV-AWEZNQCLSA-N 420.516 2.273 0 40 HEAB CN1C(=O)CN(c2ccc(S(=O)(=O)N(C)C)cc2OCc2ccccc2F)C1=O 13686450 DDQFTSLLPMBQGI-UHFFFAOYSA-N 421.450 2.053 0 40 HEAB Cc1ncc(C(=O)NCc2ccc(-c3nc(C)ncc3C(=O)N(C)C)cc2)c(C)n1 19552592 OROPGFNGGRDVJF-UHFFFAOYSA-N 404.474 2.491 0 40 HEAB NC(=O)C1CCN(C(=O)CN2CCC[C@H](c3ccc(-c4ccccn4)cn3)C2)CC1 19688737 MFNCMEALODUCMY-IBGZPJMESA-N 407.518 2.047 0 40 HEAB COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1ccc(F)cc1 20460705 XEWKCBQAJKQZAN-UHFFFAOYSA-N 402.469 2.322 0 40 HEAB CC(=O)Nc1nc(COC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)cs1 23675446 FLLQHGVIPPDPFT-WLRWDXFRSA-N 422.507 2.282 0 40 HEAB O=C1N[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)C(F)(F)F)[C@@](O)(c2cccs2)N1 27754372 KEGGPBFDMJKGQM-IOASZLSFSA-N 414.361 2.424 0 40 HEAB COc1cc(OC)nc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)n1 29865099 PTBXVZVNHNNOCJ-UHFFFAOYSA-N 423.458 2.354 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)NC3CC(C)(C)NC(C)(C)C3)CC2=O)cc1OC 30617464 MFTLEWVHDUXCJO-AWEZNQCLSA-N 403.523 2.482 0 40 HEAB Cn1c(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3N3CCCC3)nc2n(C)c1=O 32796496 HLQULEUHCUTYGI-UHFFFAOYSA-N 413.865 2.138 0 40 HEAB CCN(CC)C(=O)CN1CCN(S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1 35355165 CMZXCOVBIXMECL-UHFFFAOYSA-N 409.596 2.403 0 40 HEAB CC[C@@H](C)NC(=O)CN1CCN(CC(=O)N2CC[C@@H](C)Sc3ccccc32)CC1 36395346 NNDNWKJGHZZWMJ-QZTJIDSGSA-N 418.607 2.436 0 40 HEAB CCN1C(=O)/C(=C/c2cn(CC(=O)NC[C@@H]3CCCO3)c3ccccc23)NC1=S 39556347 YKIDINQRPQZVSG-HAKPAVFJSA-N 412.515 2.014 0 40 HEAB Cc1csc(NC(=O)C2CCN([C@@H](C)C(=O)NC(=O)NC3CCCC3)CC2)n1 47264171 VHFGLWUYENLEHY-ZDUSSCGKSA-N 407.540 2.259 0 40 HEAB NS(=O)(=O)c1ccc2c(c1)CCN2Cc1cn2cc(Br)ccc2n1 58307426 OHUOQDWZYHOVPR-UHFFFAOYSA-N 407.293 2.307 0 40 HEAB COc1ccc2ccccc2c1CNC(=O)C(=O)Nc1ccc(-c2nnn(C)n2)cc1 61720860 SJZVDFOEQYMMAW-UHFFFAOYSA-N 416.441 2.294 0 40 HEAB CC(C)Nc1n[nH]c2nc([C@H]3CCCN3C(=O)COCCN3CCCC3=O)ccc12 72374544 GXAQRZZUZNBZFZ-QGZVFWFLSA-N 414.510 2.081 0 40 HEAB CC(C)Sc1ccc(CC(=O)NCCn2nc(C(F)(F)F)n(C)c2=O)cc1 90590916 WQAIOHUUMOFIBI-UHFFFAOYSA-N 402.442 2.460 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC3(CC2)CN(CC(C)C)C[C@@]32CCNC2=O)cc1 96100445 YOZXHBXXYGLNQT-JOCHJYFZSA-N 419.591 2.244 0 40 HEAB COCCN1CC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)[C@]2(CCNC2=O)C1 96144167 YWQTZXFGNFCFMV-OAQYLSRUSA-N 405.926 2.031 0 40 HEAB Cc1nc(CN2CCN(C)C(=O)C23CCN(C(=O)CC(F)(F)F)CC3)cs1 96230312 GQIPTPSZNIQIID-UHFFFAOYSA-N 404.458 2.039 0 40 HEAB O=C(C1CC1)N1CCc2nc3cc([C@H]4CCCN(C(=O)C5CCC5)C4)nn3c(O)c2C1 100234543 KSVOAQCKTCOKJZ-INIZCTEOSA-N 423.517 2.236 0 40 HEAB COC(=O)c1cn([C@@H]2CCN(CC(=O)N[C@H](C)c3ccc4c(c3)CCCC4)C2)nn1 108394834 RKGLUBDCVBXRRJ-DNVCBOLYSA-N 411.506 2.068 0 40 HEAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCc1nc(-c2ccccc2Cl)no1 219020961 RADXYAMLKHTXHO-BETUJISGSA-N 414.849 2.348 0 40 HEAB COC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)CC1 220002132 XSIAMPRFHSOOSW-UHFFFAOYSA-N 408.520 2.132 0 40 HEAB COC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1 223364489 INVDHMWZSDGBLU-CYBMUJFWSA-N 406.460 2.275 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)CC)s1 223906145 SERSCQCPWNJSMI-SNVBAGLBSA-N 411.509 2.216 0 40 HEAB CC(=O)N[C@@H]1C[C@@H](C(=O)O)N(Cc2ccc(OCC(=O)O)cc2)[C@H]1c1ccccc1 257203851 ARXSJOKNZICKLF-DYXWJJEUSA-N 412.442 2.055 0 40 HEAB CC(=O)N1CCC(C(=O)N2CCC(Cc3nccnc3-c3cnc(C)n3C)CC2)CC1 257272655 NDHUFKLBVVVXBV-UHFFFAOYSA-N 424.549 2.225 0 40 HEAB NC(=O)[C@@H]1CN(Cc2ccccc2)CCN1CC(=O)Nc1ccccc1C(F)(F)F 257292918 QNLSEVQXYIENQA-SFHVURJKSA-N 420.435 2.316 0 40 HEAB COc1ccc(NC(=O)[C@@]23C[C@H]2CN(Cc2ccccc2)S3(=O)=O)c(OC)c1 260832730 LOEADCUJJXYDNJ-MGPUTAFESA-N 402.472 2.247 0 40 HEAB CCN(C)C(=O)[C@H]1CC[C@@H]2CN(Cc3cccnc3)S(=O)(=O)c3ccccc3N21 306142889 XNFXRIDOJKBWMS-IEBWSBKVSA-N 414.531 2.102 0 40 HEAB Cc1nnc2c(N3CC[C@@H](NC(=O)Cc4ccc(OC(F)(F)F)cc4)C3)nccn12 390830696 MRPQPUNHBLNQLG-CQSZACIVSA-N 420.395 2.269 0 40 HEAB CCS(=O)(=O)N(CC(=O)Nc1cccc(C(C)=O)c1)c1ccc2c(c1)OCCO2 408702129 CWMNDQTUEOFFNL-UHFFFAOYSA-N 418.471 2.455 0 40 HEAB Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ncccn3)n2C)cc1 409125004 IOABMRLSFWKSKW-ZDUSSCGKSA-N 411.491 2.135 0 40 HEAB O=C(O[C@@H]1C(=O)N(c2cccnc2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 409301960 DQFDPWDUQLLEBU-OALUTQOASA-N 416.389 2.406 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCCOC(C)C)C1 409389620 HTIIDUNPQDPCKQ-QGZVFWFLSA-N 412.552 2.336 0 40 HEAB O=C(CNC(=O)c1ccccc1)Nc1ccccc1Cc1nc(-c2cnccn2)no1 575608637 WOFVWGVKRVVRGK-UHFFFAOYSA-N 414.425 2.486 0 40 HEAB COCCCn1c(C)cc(=O)c([C@@H](CC(=O)OC)c2ccc3c(c2)OCO3)c1O 1547212385 DFXMXNXGZSKAOK-HNNXBMFYSA-N 403.431 2.323 0 40 HEAB COc1ccccc1S(=O)(=O)N1C[C@@H]2CN(c3nc4ccccc4n3C)C[C@@H]2C1 1888978752 MHSFNEWHHMLJFD-IYBDPMFKSA-N 412.515 2.339 0 40 HEAB O=C(NCc1cccs1)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 1363766 NFLDOXCPSAZELA-ZDUSSCGKSA-N 408.501 2.194 0 40 HEAB O=C(Nc1cccc(F)c1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 3007737 MVEUPRPAKGXUMC-UHFFFAOYSA-N 409.417 2.461 0 40 HEAB CN(C(=O)CSc1nc(N)c(NC(=O)c2ccccc2)c(=O)[nH]1)c1ccccc1 4248881 SCWPMQUKTHBQSQ-UHFFFAOYSA-N 409.471 2.360 0 40 HEAB Nn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1ccc(Cl)cc1 4287998 PCHFHGCRVZYXRS-UHFFFAOYSA-N 406.855 2.023 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 4792891 VNNJOUZUUGSUPU-UHFFFAOYSA-N 415.405 2.338 0 40 HEAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1 4904037 UDIHVQWCRLKDFN-UHFFFAOYSA-N 416.459 2.271 0 40 HEAB COC(=O)C1=C(C)NC(=O)[C@]1(NC(=O)c1cccc(C(F)(F)F)c1)C(F)(F)F 5180122 ITVHVJOLATUGPA-AWEZNQCLSA-N 410.270 2.313 0 40 HEAB CN(C)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 6083410 QACWXHGNVIXWGO-UHFFFAOYSA-N 402.472 2.073 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1 8021330 UEGIDEMKWOUUFC-UHFFFAOYSA-N 401.847 2.231 0 40 HEAB COc1ccc(CCNC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)cc1OC 8135867 QBIMDNRPRGTFPG-AWEZNQCLSA-N 418.515 2.387 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)NCc2ccco2)ccc1C 8273301 YIVDSHGKQMCMMW-OAHLLOKOSA-N 422.503 2.480 0 40 HEAB Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2ccc(OCC(N)=O)cc2)C1=O 8278248 ARGGAZGJSSWSRD-NTEUORMPSA-N 413.817 2.179 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCNC(=O)c2ccco2)c1 8708623 JKUFBRTUFRQTGY-UHFFFAOYSA-N 423.491 2.077 0 40 HEAB COc1ccc(CCN(C)C(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1OC 8939770 CSDZBEOCZOOVDE-NYHFZMIOSA-N 417.506 2.205 0 40 HEAB COc1ccc(-c2nn(CC(=O)NC(C)C)c(=O)c3nc(C)sc23)cc1OC 8955704 GOPBIRYKWYWHCL-UHFFFAOYSA-N 402.476 2.370 0 40 HEAB CCc1nnc(NC(=O)Cn2c3c(c(=O)n(C4CCCCC4)c2=O)CCC3)s1 11027490 GQBGLTQKYIYLRF-UHFFFAOYSA-N 403.508 2.057 0 40 HEAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)c1ccccc1 11423578 IEEWWGITZDOQNV-CQSZACIVSA-N 421.446 2.275 0 40 HEAB CC(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccc(C)cc3)c(=O)n2N)cc1 12348007 QLIOCYHLWKOGDK-UHFFFAOYSA-N 423.498 2.185 0 40 HEAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)C1=O 12803270 MTTWAPHCMFITPA-QFIPXVFZSA-N 423.425 2.414 0 40 HEAB O=C(CCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)c1ccccc1 12804634 WMLXSAXYQFYZQE-OAQYLSRUSA-N 408.454 2.160 0 40 HEAB O=S(=O)(c1ccc(F)cc1)N1CCCN(Cn2nc3ccccn3c2=S)CC1 12869140 QPWBZMZSIBZCHO-UHFFFAOYSA-N 421.523 2.358 0 40 HEAB Cc1cc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc(C(C)C)n1 14140476 AJORKLKWEWWZSV-UHFFFAOYSA-N 418.519 2.191 0 40 HEAB C[C@H](Sc1nnc2c(Cl)cc(Cl)cn12)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 18521390 LGYIRDJARNKGIF-WCBMZHEXSA-N 423.347 2.162 0 40 HEAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCOCC3)cc2c1 19563395 XFRZBIIHKKKXPX-FQEVSTJZSA-N 424.505 2.450 0 40 HEAB Cc1noc(C)c1C(=O)N1CCC[C@@H](c2ccc(C(=O)N3CCN(C)CC3)cn2)C1 19705605 LLJHLDBBIBHEFR-GOSISDBHSA-N 411.506 2.094 0 40 HEAB O=C(NCCN1CCOCC1)c1cccn(Cc2c(Cl)cccc2Cl)c1=O 20387160 GLWCCNSDWMCJFL-UHFFFAOYSA-N 410.301 2.265 0 40 HEAB C[C@@H]1Cc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2N1S(C)(=O)=O 20893059 IEUHOKOHGDDOMS-QGZVFWFLSA-N 413.543 2.355 0 40 HEAB CC(C)[C@H](NC(=O)CN1CCN(CC(=O)N2CCCCC2)CC1)c1ccc(F)cc1 22849476 JZWADTNMRUZMGT-QHCPKHFHSA-N 418.557 2.269 0 40 HEAB O=S(=O)(CCn1cnc2ccccc21)N1CCN(CCOc2ccccc2)CC1 24704587 IGBIKSXRZANGFG-UHFFFAOYSA-N 414.531 2.063 0 40 HEAB Cc1cc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)ccc1N1CCCC1=O 24917336 FKNUPEABAQZUGA-UHFFFAOYSA-N 401.488 2.381 0 40 HEAB Cc1cc(OCC(=O)N2CCNC(=O)C2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 32070162 QDTKQIHXSWCZHI-UHFFFAOYSA-N 420.465 2.338 0 40 HEAB COc1cccc(NC(=O)c2cccc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)c2)c1 32089687 MLUGIISSBFEKTF-MRXNPFEDSA-N 403.460 2.256 0 40 HEAB O=C([C@H]1COc2ccccc2O1)N1CCN(Cc2cn3cc(Cl)ccc3n2)CC1 32759449 LCKWCVNZIMNGPT-LJQANCHMSA-N 412.877 2.472 0 40 HEAB CC(C)CNC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O 36357502 GLKJLFXFUGZCDZ-UHFFFAOYSA-N 413.518 2.109 0 40 HEAB CCN(CC)[C@H](CNC(=O)c1cccc(S(=O)(=O)NC)c1)Cc1ccccc1 37176749 PAUNORNXSMCTBB-IBGZPJMESA-N 403.548 2.278 0 40 HEAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CN2CCc3ccccc32)CC1 38425968 QHBFBFSCXZYGIP-UHFFFAOYSA-N 406.530 2.449 0 40 HEAB CCOC(=O)N(C)CC(=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 40121080 OXDDPOCNPWMKPX-UHFFFAOYSA-N 403.401 2.318 0 40 HEAB CN(Cc1ccccc1)c1nc2ncn(CC(=O)NCc3ccco3)c(=O)c2s1 67225673 DMMMSEAALQDUIJ-UHFFFAOYSA-N 409.471 2.399 0 40 HEAB COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@@H]1C[C@@H]3C(=O)NCCn1nccc1C)NC2=O 72339291 XOGIDKJYJQWPAE-GZYYTPEQSA-N 424.501 2.271 0 40 HEAB Cc1nc(=O)c2ccccc2n1C1=CCN(C(=O)CN2Cc3ccccc3C2=O)CC1 72348222 JNZMILPWLADKHX-UHFFFAOYSA-N 414.465 2.434 0 40 HEAB CC(=O)Nc1ccc(CN2CCCC[C@H]2c2ccc3c(=O)n(C)c(=O)n(C)c3n2)cc1 72374610 ZILHFARMQMLGQG-FQEVSTJZSA-N 421.501 2.318 0 40 HEAB COCCn1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2c1=O 72406080 NAKOXOKUQPPPRS-UHFFFAOYSA-N 415.490 2.341 0 40 HEAB O=C(Nc1nnn(Cc2ccccc2)n1)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 95997584 MQZHWYRYQHLKGU-KRWDZBQOSA-N 408.437 2.351 0 40 HEAB O=C(Cn1nnc2ccccc21)N1[C@H]2CC[C@@H]1CC(S(=O)(=O)c1ccccc1)C2 96104161 HFMMZHLOBAOXKH-BYICEURKSA-N 410.499 2.427 0 40 HEAB COc1cccc(CN2Cc3ccccc3[C@@]23CO[C@@H](C(=O)NCCN(C)C)C3)c1 96143938 JCOMOFLPPAQMMC-ISKFKSNPSA-N 409.530 2.373 0 40 HEAB Cc1ccccc1C(=O)N1CCC2(CC1)CN(C(=O)N(C)C)C[C@@]21CCN(C)C1=O 96262752 RFJNZRJRDBHUQE-HSZRJFAPSA-N 412.534 2.063 0 40 HEAB O=C(c1ccc[nH]1)N1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(CC3CC3)[C@H]2CC1 96263957 QDKOAFTZTZCVGW-ROUUACIJSA-N 415.515 2.481 0 40 HEAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccco5)CC4)c3CO2)cc1 97151795 IKXLOQQHTXILQJ-LJQANCHMSA-N 421.457 2.049 0 40 HEAB Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)no1 102539741 WFTOSTTZWIBNDM-LSOMNZGLSA-N 423.425 2.314 0 40 HEAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCOCc1ccccc1 225145133 RUQVWQSLISWHBD-MRXNPFEDSA-N 406.504 2.183 0 40 HEAB CCCOc1ccc(N(CC(=O)Nc2nnc(SC)s2)S(C)(=O)=O)cc1 225816211 UMWKTAJEDJCYBQ-UHFFFAOYSA-N 416.550 2.454 0 40 HEAB CCOc1ccc(NC(=O)C(=O)NCC(=O)Nc2ccc(OC)c(Cl)c2)cc1 408550554 DIDCFAMBLLLJPT-UHFFFAOYSA-N 405.838 2.441 0 40 HEAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)NCCOC)C2=O)cc(Cl)c1O 409216129 FMWCAQMMHMMSNJ-JYRVWZFOSA-N 414.867 2.243 0 40 HEAB COCC(=O)N[C@H]1[C@H](c2cccs2)N(Cc2ccc3c(c2)OCO3)CC[C@@]1(C)O 514289971 RSEIMRWCJPFTOC-PCCBWWKXSA-N 418.515 2.306 0 40 HEAB biogenic,in-vitro COc1c2c(c(CNC(=O)c3cc(F)c(F)c(F)c3)c3c1C(=O)N(C)CC3)OCO2 604403854 ANRRIOSXWWMLCY-UHFFFAOYSA-N 422.359 2.399 0 40 HEAB biogenic COc1cc(NC(=O)N2CCN(c3ncnc(C)c3F)CC2)cc(OC)c1OC 1775975950 RHUQWYCJEAAGKC-UHFFFAOYSA-N 405.430 2.304 0 40 HEAB CCOc1c(Br)cc([C@@H]2C(C(=O)OC)=C(C)Nc3nnnn32)cc1OC 959415 NLRIYBZEPZMGKK-CYBMUJFWSA-N 424.255 2.305 0 40 HEAB COC(=O)CC[P@@](=O)(O)Cc1ccccc1C[P@](=O)(O)CCC(=O)OC 1259772 VDWFKHDJGCUXGW-UHFFFAOYSA-N 406.308 2.354 0 40 HEAB O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC[C@@]2(O)CCCC[C@@H]2C1 2444009 OTQBTSQJTSZRGF-UTKZUKDTSA-N 424.538 2.380 0 40 HEAB O=C(OCc1cc(=O)n2cc(Br)ccc2n1)[C@H]1COc2ccccc2O1 2658353 YCIAZMYXKCPONB-OAHLLOKOSA-N 417.215 2.340 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)O 3263561 PAWPIXYVRFFICB-UHFFFAOYSA-N 401.444 2.292 0 40 HEAB COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)c4cccs4)CO[C@H]23)cc1 4235581 JHZVPYCZODVYTD-XOSAIJSUSA-N 404.444 2.270 0 40 HEAB biogenic,in-vitro C[C@@H](Sc1nnc(-c2cccc(F)c2)n1N)C(=O)NC(=O)NC1CCCCC1 4876700 QMHWDHOVMRMHAM-LLVKDONJSA-N 406.487 2.437 0 40 HEAB CCc1cc(C(=O)OCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)sc1C 5788998 KRVWCVQIQJRFHI-UHFFFAOYSA-N 407.492 2.308 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(OC)cc3)CC2)cc1 6237173 BUJWDFODJWORBC-UHFFFAOYSA-N 418.515 2.170 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NC2CC2)Cc2ccccc2)cc1 6507489 XLEXCWNJIRCREZ-UHFFFAOYSA-N 401.488 2.115 0 40 HEAB O=C(Nc1cccc(-n2cnnn2)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 6668940 HFWQZKVIBOGCNJ-UHFFFAOYSA-N 412.475 2.089 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1 6751954 MYBSDEVDNNIBDE-UHFFFAOYSA-N 412.471 2.023 0 40 HEAB O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(S(=O)(=O)N2CCCC2)cc1 6832999 QTXXOBRHYRCFPZ-MRXNPFEDSA-N 402.472 2.041 0 40 HEAB C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2CCCc3ccccc32)C1=O 7560362 PATDYCZFAIGMAD-QHCPKHFHSA-N 421.453 2.248 0 40 HEAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)N2CCc3ccccc32)C1=O 7979291 NKBWELYCMHKOGR-QHCPKHFHSA-N 421.453 2.204 0 40 HEAB Cn1c(SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)nnc1C1CC1 8850024 WJWPBLKPXZUWHI-INIZCTEOSA-N 420.560 2.001 0 40 HEAB O=C(CN1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1)N1CCOCC1 8941821 YMATUROJNIFEJF-UHFFFAOYSA-N 417.513 2.278 0 40 HEAB Cc1nc2c(=O)n(CC(=O)NC[C@@H]3CCCO3)nc(-c3ccc(F)cc3)c2s1 8955525 CJTBTEYMSQETHS-AWEZNQCLSA-N 402.451 2.263 0 40 HEAB O=C(Nc1ccccn1)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 9060728 RXLDUUKAHHWTEL-LBPRGKRZSA-N 403.489 2.126 0 40 HEAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-n2cnnn2)cc1)c1ccco1 9447018 HYTHGFDEXMUXBQ-GOSISDBHSA-N 402.414 2.235 0 40 HEAB C[C@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)N[C@H](C)c1ccccc1 11669057 CNFGEIPSNQUQDT-ATLSCFEFSA-N 400.475 2.361 0 40 HEAB Cc1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)[C@@H]2COc3ccccc3O2)n1 12006579 IBDABFSSMUOOOJ-KRWDZBQOSA-N 419.397 2.303 0 40 HEAB O=C(NC[C@@H]1COCCO1)C1(C[C@@H]2CC(c3cccc(F)c3)=NO2)CCOCC1 12157004 JPIGIOBBUHXWMV-ZWKOTPCHSA-N 406.454 2.037 0 40 HEAB Cn1c(SCC(=O)Nc2ccc(Br)cc2F)nc2c(=O)[nH]cnc21 12427854 ONULIJKIOVFEGR-UHFFFAOYSA-N 412.244 2.289 0 40 HEAB biogenic,in-vitro C[C@@H](OC(=O)CCCN1C(=O)NC(C)(C)C1=O)C(=O)Nc1ccc2c(c1)CCC2 12813746 KPVXKEBZLJMETO-CYBMUJFWSA-N 401.463 2.156 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccsc3)CC2)cc1 12936657 WWMUVFZSEGPWNF-FARCUNLSSA-N 404.513 2.497 0 40 HEAB Cc1ccc(N2C(=O)C(=O)N(CC(=O)N3c4ccccc4NC(=O)C3(C)C)C2=O)cc1 14242579 YIVWAEGGVBQKHY-UHFFFAOYSA-N 420.425 2.054 0 40 HEAB O=C(Cc1ccc2c(c1)CCC2)N1CCN(S(=O)(=O)c2ccccc2F)CC1 14250509 IPTSOANPFZPGSM-UHFFFAOYSA-N 402.491 2.390 0 40 HEAB Cc1nc(COc2ccc(C(=O)Nc3ccc(N4CCN(C)CC4)nc3)cc2)no1 14521621 GYLHAQZINVUZRV-UHFFFAOYSA-N 408.462 2.356 0 40 HEAB CN(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(=O)(=O)c1ccc(F)cc1 15609667 RRVZAGLKJSDFCG-UHFFFAOYSA-N 419.478 2.321 0 40 HEAB Cc1ccc2c(c1)[C@@H](NC(=O)[C@@H](C)N1C(=O)NC(C)(C)C1=O)CC1(CCOCC1)O2 19219310 ITDYCMSTRZPSIB-ZBFHGGJFSA-N 415.490 2.203 0 40 HEAB O=C(C1CC1)N1CCc2c(nc([C@H]3CCCCN3C(=O)Cc3ccccc3)[nH]c2=O)C1 19370211 WTPJLTJVCXUJIZ-HXUWFJFHSA-N 420.513 2.361 0 40 HEAB C[C@@H]1C[C@H]1C(=O)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)c2ccccc2F)C3)C1 19462752 LGDYXTVNKUNWID-CKEIUWERSA-N 424.476 2.079 0 40 HEAB Cc1cc(OCC(=O)NCCCN2CCOCC2)c2c3c(c(=O)oc2c1)CCCC3 20547755 FBYFXRVJBBLDFA-UHFFFAOYSA-N 414.502 2.198 0 40 HEAB O=C(Nc1ccccc1C(=O)N1CCSCC1)c1ccc(F)cc1-n1cnnn1 20744795 IUDTXLYYGAYQFV-UHFFFAOYSA-N 412.450 2.243 0 40 HEAB O=C(NCCCn1ccnc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608379 FDKDAHZTHXXSRG-UHFFFAOYSA-N 424.954 2.285 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCc3c(C)nn(C)c3C)CC2)c1 24984174 XCDGGOOUIZQOKD-UHFFFAOYSA-N 418.563 2.119 0 40 HEAB O=C(c1cc(=O)c2ccccc2o1)N1CCC(NS(=O)(=O)c2cccs2)CC1 25904909 SPROIIPPXCEPKW-UHFFFAOYSA-N 418.496 2.438 0 40 HEAB COc1ccc(S(N)(=O)=O)cc1NC(=O)COc1ccc(Br)cc1 32850764 WMNYYRSPKOAMQC-UHFFFAOYSA-N 415.265 2.123 0 40 HEAB CN(CC(=O)N(C)C1CCCCC1)CC(=O)N1c2ccccc2NC(=O)C1(C)C 32916310 WNLYHWWQCOPFAC-UHFFFAOYSA-N 400.523 2.473 0 40 HEAB O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(Cc2ccccn2)CC1 33237546 DYWMNXJXGIZQIL-UHFFFAOYSA-N 410.562 2.449 0 40 HEAB CC(C)c1nnc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2CCOCC2)s1 44893302 AHRFIHSMJLCWLI-HNNXBMFYSA-N 403.508 2.253 0 40 HEAB CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)NCCc2ccc(C)cc2)c1 57279457 MTTPIRFYLIJHCF-UHFFFAOYSA-N 401.492 2.198 0 40 HEAB CCCNC(=O)c1nsc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1N 67334889 OKFURDUWGRKQMA-UHFFFAOYSA-N 407.927 2.481 0 40 HEAB CS(=O)(=O)N1CCCc2cc(C(=O)Cn3c(-c4cccs4)noc3=O)ccc21 71826655 QALJPDYFRNHGPA-UHFFFAOYSA-N 419.484 2.160 0 40 HEAB CCN1CC2(CCN(C(=O)c3c[nH]nc3C)CC2)COc2ccccc2S1(=O)=O 96263490 ZURMIAAITQTALJ-UHFFFAOYSA-N 418.519 2.044 0 40 HEAB COC(=O)c1ccc([C@H]2c3sc(=O)[nH]c3SC[C@]2(CC(=O)O)C(=O)O)cc1 96318846 BBTWIFZLZWDNID-GTNSWQLSSA-N 409.441 2.006 0 40 HEAB COc1cccc(N2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1 100203928 YGCDOUMFPHRBGL-CROMWVBPSA-N 421.428 2.266 0 40 HEAB CCc1ccccc1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@H]21 101169087 MRFKEYXVYQGCCO-MSOLQXFVSA-N 413.384 2.459 0 40 HEAB Cc1ccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1C 224389674 LYZZJXASLWIAOE-IBGZPJMESA-N 404.488 2.026 0 40 HEAB Cc1ncc(C(=O)N2CCC[C@@](COc3ccc(F)cc3)(CC(N)=O)C2)c(C)n1 257332118 XVVOSMXCBWFCBX-OAQYLSRUSA-N 400.454 2.409 0 40 HEAB CC[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1cccc(C)c1)S(C)(=O)=O 260899297 KVMWXNGWNPFNCA-ZWKOTPCHSA-N 418.515 2.496 0 40 HEAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)COC)cc2)cc1 408591532 JLZORTQIDRKMJL-OAHLLOKOSA-N 422.503 2.416 0 40 HEAB CCOC(=O)CSC(Nc1ccc(CC)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 409377570 IKRVIAMLGCVQHR-UHFFFAOYSA-N 405.476 2.219 0 40 HEAB C[C@@H]1CN(C(=O)CCC(=O)N2CC(=O)Nc3ccccc32)c2ccccc2N(C)C1=O 525602014 DYLJRCXTDNPSEU-OAHLLOKOSA-N 420.469 2.398 0 40 HEAB C[C@]1(c2cccc(-c3noc(-c4[nH]nnc4-c4ccccc4)n3)c2)NC(=O)NC1=O 565504003 CEKNMAIHHHBVOT-HXUWFJFHSA-N 401.386 2.243 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H]3CCS(=O)(=O)C3)cc2)c(C)c1 575424389 KWUKQEUCMQTQDM-KRWDZBQOSA-N 422.528 2.021 0 40 HEAB Cc1cc2c(cc1C)O[C@@H](C(=O)NC[C@H]1CCn3ncc(C(=O)NC(C)C)c3C1)C2 577521201 RMBOWFKQMSVDCS-HRAATJIYSA-N 410.518 2.320 0 40 HEAB O=C(CCc1ccccc1)N1CC[C@H](O)[C@@](O)(CNCc2cccc(Cl)c2)C1 585283106 BSLMWGYFOREOPN-RBBKRZOGSA-N 402.922 2.387 0 40 HEAB COc1ccc(-c2nn3c(C4CCN(S(C)(=O)=O)CC4)nnc3s2)cc1OC 1505838442 LYRJJLGHMHHAQJ-UHFFFAOYSA-N 423.520 2.009 0 40 HEAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(OCC(N)=O)cc1)c1c[nH]c3cccc(c13)N2 1547138716 QRKYJGJAICUDOM-FQEVSTJZSA-N 416.437 2.232 0 40 HEAB biogenic COc1cnc(C(=O)N2CCCn3ncc(C(=O)Nc4cccc(F)c4)c3C2)nc1 1565555205 AJOHFKFXJZXOIM-UHFFFAOYSA-N 410.409 2.119 0 40 HEAB O=C1CCCN1C[C@@H](NCc1nnc2n1CCOCC2)c1cccc(C(F)(F)F)c1 1614994862 SQZHNGAYBHDNIV-MRXNPFEDSA-N 423.439 2.323 0 40 HEAB CCOC(=O)c1[nH]c(CN2C(=O)c3ccccc3S2(=O)=O)c(C(=O)OCC)c1C 3266598 VOQWXQYSPTWSPO-UHFFFAOYSA-N 420.443 2.021 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)cc1 3463953 RCEIKOGIOJTCQN-JOCHJYFZSA-N 407.426 2.195 0 40 HEAB COc1ccc(-c2cnc(NC(=O)COCC(=O)N3CCC(C)CC3)n2C)cc1 4679068 PCHGFZJGJYSORI-UHFFFAOYSA-N 400.479 2.309 0 40 HEAB COC(=O)[C@H](CSCc1ccccc1)NC(=O)CCNC(=O)c1ccccc1 5432629 YUHCBJVBIYNQDU-SFHVURJKSA-N 400.500 2.398 0 40 HEAB O=C(O[C@H]1CCCCC1=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 6404727 SVSGNRRZCFCYLP-HNNXBMFYSA-N 401.868 2.029 0 40 HEAB Cn1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c2ccccc21 6444428 FLEXIARYBDMUJE-LZYBPNLTSA-N 418.409 2.438 0 40 HEAB C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1 6552948 CMBQUJCYRYNBNG-HOCLYGCPSA-N 414.462 2.117 0 40 HEAB COc1ccc(CCn2c(NCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 6553952 JTCFPMGXOKKJSU-UHFFFAOYSA-N 405.458 2.287 0 40 HEAB COc1cc(NC(=O)COC(=O)c2sc3nc(C)[nH]c(=O)c3c2C)cc(OC)c1 6608298 OEMNXUGYNNVJLJ-UHFFFAOYSA-N 417.443 2.414 0 40 HEAB Cc1cc(C)c(NC(=O)CN(C)CC(=O)NC[C@@H]2COc3ccccc3O2)c(C)c1 7524464 UTKPXHSSDVKMFS-GOSISDBHSA-N 411.502 2.438 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)cc1 7968282 JKKNLXFZMIEXGV-UHFFFAOYSA-N 415.393 2.322 0 40 HEAB Cc1cc(=O)n2c(n1)NC(N1CCC(N3CCCCC3)CC1)=N[C@@H]2c1cccnc1 9265090 BDTMLSTWDSPABD-FQEVSTJZSA-N 407.522 2.225 0 40 HEAB CNC(=O)NC(=O)[C@@H](C)Sc1nnc(N2CCC(C)CC2)n1Cc1ccco1 11374434 ISUSDRPSBXSFPP-CYBMUJFWSA-N 406.512 2.092 0 40 HEAB O=C(NCCn1ncc2c(=O)n(Cc3ccc(F)cc3)cnc21)c1ccc(F)cc1 12071700 MFMMGMVHYRXFLB-UHFFFAOYSA-N 409.396 2.350 0 40 HEAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 13014651 PRNZMJGDYRFDHT-QZTJIDSGSA-N 412.486 2.308 0 40 HEAB COc1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1Br 13029183 BBIFKWZVSUINDF-UHFFFAOYSA-N 420.219 2.423 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CC3(C(=O)O)CCCC3)cc2)C[C@H](C)O1 13251411 JNRZYHCNMTZCLF-GJZGRUSLSA-N 424.519 2.458 0 40 HEAB CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3cccc(F)c3)cc2)C1=O 13689272 KQWDMOJRXHTVMY-UHFFFAOYSA-N 412.464 2.329 0 40 HEAB CCc1nn2c(C)c(C(=O)N3CCOCC3)nnc2c1-c1ccc(OC)c(OC)c1 14607704 KFGYFJZZHUVRAK-UHFFFAOYSA-N 411.462 2.152 0 40 HEAB CS(=O)(=O)NCCc1ccc(C(=O)COC(=O)Cc2c[nH]c3ccccc23)s1 16744416 HBFPFQNKRZLAAB-UHFFFAOYSA-N 420.512 2.290 0 40 HEAB NC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)[C@H]2CCC(=O)N2)C1 19348260 NZWRRUGHBAFAGE-VGSWGCGISA-N 411.527 2.330 0 40 HEAB Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 19593666 DEEHLFFKZOLDAY-UHFFFAOYSA-N 410.502 2.327 0 40 HEAB CNC(=O)c1ccc(-c2ccc([C@@H]3CN(c4nc(C)cc(C)n4)CCO3)nc2)cn1 19693534 NNCSWPNMWWSYEJ-FQEVSTJZSA-N 404.474 2.488 0 40 HEAB NC(=O)c1sc2ccccc2c1[C@H]1CN(C(=O)CCCN2CCOCC2)CCO1 19697542 AVIKPAIYHDHBKY-MRXNPFEDSA-N 417.531 2.013 0 40 HEAB Cc1[nH]c2ncnn2c(=O)c1CC(=O)Nc1ccc2c(c1)CN(Cc1ccccc1)C2 19717589 XZOCHBUAKJTYJW-UHFFFAOYSA-N 414.469 2.423 0 40 HEAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@@H]1c1ccccc1 19899523 ZRXWWPWDHIPZAG-LEWJYISDSA-N 420.513 2.211 0 40 HEAB COc1ccc(CCS(=O)(=O)NC[C@@H](c2ccsc2)N2CCN(C)CC2)cc1 20953715 VUFWTJIOAHYBAP-FQEVSTJZSA-N 423.604 2.207 0 40 HEAB Cc1ccc(NC(=O)[C@H](C)N2CCN(CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)cc1 22929581 UBSKPXNESAOLGR-AQNXPRMDSA-N 400.567 2.444 0 40 HEAB COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(C)c(F)c2)N2CCOCC2)cc1 23107486 RNFWDRGIELRHKV-HXUWFJFHSA-N 415.465 2.271 0 40 HEAB CCN(CC)[C@@H](CNC(=O)CNC(=O)c1ccc2c(c1)OCO2)Cc1ccccc1 23197491 LVUFCHRRPUYABV-LJQANCHMSA-N 411.502 2.214 0 40 HEAB C[C@H](C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1)n1c(=O)oc2ccccc21 24260193 RGIGOPGSIZIXHG-OAHLLOKOSA-N 424.457 2.065 0 40 HEAB O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ccccc1S(=O)(=O)N1CCOCC1 24893332 SXCPJTHUAVYTLT-UHFFFAOYSA-N 412.471 2.350 0 40 HEAB CCn1c(C)cc(C(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)c1C 26059112 CGWOCMNCIDXKJZ-UHFFFAOYSA-N 405.520 2.076 0 40 HEAB C[C@H](OC(=O)CSc1cnc2ccccc2n1)C(=O)Nc1sccc1C(N)=O 26587558 CNWCGQXVAKKLTM-JTQLQIEISA-N 416.484 2.453 0 40 HEAB CSc1nnc(NC(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)s1 27913132 NAIXSZFEWOELJP-UHFFFAOYSA-N 409.512 2.467 0 40 HEAB O=C(CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1)NC1CCCC1 35289239 JOQUUKJPTLRXRK-UHFFFAOYSA-N 423.469 2.488 0 40 HEAB CCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)C1 40129854 UOZQPQJMYXBYFF-GFCCVEGCSA-N 424.491 2.073 0 40 HEAB Cc1nc(-c2ccccc2Cl)sc1C(=O)N[C@H](CCCNC(N)=O)C(=O)O 40287977 UMZPSKSBMURWJA-GFCCVEGCSA-N 410.883 2.403 0 40 HEAB O=S(=O)(Cc1ccccc1F)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 44886372 DPTSPSORFCJDFQ-UHFFFAOYSA-N 422.463 2.358 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)[C@@H](C)C(=O)NCCOc2cccc(C)c2)cc1 47661856 IQRDMCKYWLZSCZ-HNNXBMFYSA-N 404.488 2.311 0 40 HEAB COc1cccc(CNC(=O)CSc2nnc(-c3cccc(F)c3)n2N)c1OC 51319280 WADSYPXWBDVACW-UHFFFAOYSA-N 417.466 2.224 0 40 HEAB Cc1nc(-c2ccc(NC(=O)NC[C@@H]([C@H]3CCOC3)N3CCCC3)cc2)cc(=O)[nH]1 65534759 YAGQAABZQKNMBK-PXNSSMCTSA-N 411.506 2.368 0 40 HEAB O=c1occ(CN2CCSCC2)c(O)c1CN1CCO[C@H](c2ccccc2)C1 79483966 AVRZHHWYYHGBTO-IBGZPJMESA-N 402.516 2.468 0 40 HEAB O=C(NCc1cccc2c1OCO2)[C@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1 84502431 BCQPATILAPZAAX-WBVHZDCISA-N 402.447 2.014 0 40 HEAB COc1cc2c(cc1OC)CN(CC(=O)N[C@@H]1C[C@H](C)N(c3ccccc3)C1=O)CC2 95428364 TVZUPKZOAQMTGP-OXJNMPFZSA-N 423.513 2.372 0 40 HEAB O=C(NC[C@H](O)Cc1ccc(F)cc1F)[C@@H](c1ccccc1F)N1CCOCC1 95940342 VIBRTTMIJMTDMK-OXQOHEQNSA-N 408.420 2.197 0 40 HEAB COc1ccc(C(=O)N2CCC([C@H](O)c3ccc(F)cc3)CC2)cc1-n1cnnn1 96006007 MNBNIQYJYFWOEJ-HXUWFJFHSA-N 411.437 2.396 0 40 HEAB COC(=O)c1cccc(S(=O)(=O)NCc2ccc(OC3CCN(C)CC3)cc2)c1 223856780 KWLFMNRXHQKJMV-UHFFFAOYSA-N 418.515 2.425 0 40 HEAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCc2ccc(-n3ccnc3)cc2)s1 225390816 HWLINCNMAQNBLE-UHFFFAOYSA-N 420.520 2.187 0 40 HEAB Cc1ccccc1-c1noc(CN(C)C(=O)CN(C)S(=O)(=O)c2ccccc2)n1 225599953 HJBAVNAKRWPLCM-UHFFFAOYSA-N 414.487 2.324 0 40 HEAB Cc1noc(-c2cccn3c(CNC(=O)c4cc(-c5cccs5)n[nH]4)nnc23)n1 225748945 VPJOOXHEQNIJIB-UHFFFAOYSA-N 406.431 2.469 0 40 HEAB NC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)C2(c3ccccc3F)CCOCC2)C1 257339430 ZBRQPVUVSPJAEO-QHCPKHFHSA-N 411.477 2.315 0 40 HEAB O=C(c1ccco1)N1C[C@@H](c2cccnc2)[C@@]2(C1)OCCN(Cc1ccccn1)C2=O 306138365 RVWIIISMLPXIAI-WMZHIEFXSA-N 418.453 2.107 0 40 HEAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1Cl 408557717 HMINCVLWQPFBOB-SNVBAGLBSA-N 412.851 2.383 0 40 HEAB Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)NCCCOC(C)C 409385906 LCKSUMGOGWMGNU-UHFFFAOYSA-N 400.541 2.239 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2ccc(C)s2)c1C 2637483 JJQITTZKNTZBOX-UHFFFAOYSA-N 406.460 2.334 0 40 HEAB COc1cccc(OC)c1C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1 3225605 AQBKJGQIMYOCOD-UHFFFAOYSA-N 400.431 2.336 0 40 HEAB COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@H]1C(=O)NC[C@H]1CCCO1 4074110 ZEMOGYCHCQGORA-RWTORFTKSA-N 406.504 2.347 0 40 HEAB biogenic COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)cc3)c2N)c(OC)c1 4971870 XRDYIYIEKULWHS-UHFFFAOYSA-N 410.434 2.077 0 40 HEAB COc1ccc(S(N)(=O)=O)cc1C(=O)OCc1cc(=O)oc2cc(C)c(C)cc12 5039154 HAGXIASFWKGOQS-UHFFFAOYSA-N 417.439 2.423 0 40 HEAB CCOC(=O)CCCNC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 6052826 HKHFYVUJAQEMFR-JOCHJYFZSA-N 411.458 2.066 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(C)Cc1ccccc1F 6881933 CHBCFVZKXWVOER-UHFFFAOYSA-N 409.483 2.155 0 40 HEAB CC[C@@H](C)[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)C(=O)OC 7403636 DCIHDCNIYHHYDD-RDTXWAMCSA-N 410.536 2.487 0 40 HEAB CSc1ncccc1C(=O)OCc1cccc(S(=O)(=O)N2CCOCC2)c1 7657797 ALCUXULYRJTIQB-UHFFFAOYSA-N 408.501 2.181 0 40 HEAB O=C(Nc1ccnn1Cc1ccccn1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 7986392 WTNKCVGJJQYHPH-HNNXBMFYSA-N 419.441 2.089 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H](C)Oc1ccccc1 8131279 JWYJFPIEAFDVJB-HNNXBMFYSA-N 420.487 2.122 0 40 HEAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnnn3C3CCCC3)ccc21 8231989 PJPHHBSVCRYSNF-UHFFFAOYSA-N 421.548 2.475 0 40 HEAB Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)NCc1ccc(S(N)(=O)=O)cc1 8395436 DRNRXDTUMVBWMJ-LJQANCHMSA-N 417.531 2.103 0 40 HEAB COc1ccc(CCNC(=O)Cc2c(C)c3c(O)cc(O)cc3oc2=O)cc1OC 8490556 UOJVKJZEBPWZMD-UHFFFAOYSA-N 413.426 2.431 0 40 HEAB biogenic COc1cccc(C(=O)N(CCS(=O)(=O)N2CCCC2)Cc2cccnc2)c1 9344064 CIRJAORGQFRAQO-UHFFFAOYSA-N 403.504 2.158 0 40 HEAB CC[C@H](C)NS(=O)(=O)c1cccc(C(=O)NCc2ccc(C(=O)OC)cc2)c1 9460123 JFRQRYSBNBKHGB-AWEZNQCLSA-N 404.488 2.480 0 40 HEAB O=C(CSc1nc(=O)n(C[C@@H]2CCCO2)c2c1CCC2)NCc1ccc(F)cc1 10255295 IVFYJRGGDXWMDQ-INIZCTEOSA-N 417.506 2.459 0 40 HEAB Cc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 10439114 VPDALDRNFUHCAV-SNAWJCMRSA-N 414.506 2.388 0 40 HEAB CC(C)NS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1 10844376 LRGMCYFWELAXMN-UHFFFAOYSA-N 411.524 2.066 0 40 HEAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(F)c(F)c1 12537193 YYXHBJCMVWOGCD-IBGZPJMESA-N 417.412 2.030 0 40 HEAB COC(=O)CCNC(=O)c1cc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)ccc1Cl 13126661 NVMNCELSTSXCOK-BETUJISGSA-N 416.927 2.300 0 40 HEAB CC(=O)Nc1cccc(NC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)c1 13725646 ZELKQPGHWKMZPY-MRXNPFEDSA-N 416.503 2.332 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(Cl)cc1 14136630 RYAQYYBYDMVJAA-UHFFFAOYSA-N 424.906 2.300 0 40 HEAB O=C(Cn1nnc2ccccc2c1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 16106312 VGMDGYVIWXHAHV-UHFFFAOYSA-N 415.457 2.415 0 40 HEAB COc1ccc(S(=O)(=O)N2CC[C@H](c3nc(-c4ccccn4)cc(=O)[nH]3)C2)cc1 19556969 XZMBJKVZOLFWRO-AWEZNQCLSA-N 412.471 2.019 0 40 HEAB COc1ccccc1-c1nnc(CC(=O)N2CCCC[C@@H]2CN2CCOCC2)o1 19571887 DZXLHONKFOBOKR-MRXNPFEDSA-N 400.479 2.001 0 40 HEAB COc1nn(CC(=O)N(CCO)[C@@H]2CCCc3ccccc32)c(=O)c2ccccc12 19594880 HFZOKGQMZBPHCX-HXUWFJFHSA-N 407.470 2.304 0 40 HEAB COc1ccc(NC(=O)c2cn(C)nc2CC2CCN(C(=O)C(C)(C)O)CC2)cc1 19754018 UWBJCXVVXAMVNQ-UHFFFAOYSA-N 414.506 2.233 0 40 HEAB Cc1cc(O[C@H](C)C(=O)NCCCN2CCOCC2)c2c(C)c(C)c(=O)oc2c1 20533631 QBZNLHFZERYJOD-QGZVFWFLSA-N 402.491 2.324 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccno4)o3)CC2)cc1 21001142 SATGIGVDRPEAEG-UHFFFAOYSA-N 417.447 2.072 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N(C)Cc2ccc3c(c2)OCO3)c1 21932484 CRTHRJFKSPKZHQ-UHFFFAOYSA-N 404.488 2.359 0 40 HEAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)NCc1ccccc1OC 22252955 SMHNVSKUUXRPPU-UHFFFAOYSA-N 422.503 2.428 0 40 HEAB NC(=O)c1ccsc1NC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1 22784068 NKGBEXPNSNFUMD-UHFFFAOYSA-N 415.544 2.213 0 40 HEAB COc1ccc([C@]2(O)C[N+]3=C(CCC3)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 26507448 VZBSEXWJPNEBAY-XMMPIXPASA-N 419.505 2.363 0 40 HEAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 29195618 ATBXLXVQXCAECM-GFCCVEGCSA-N 401.554 2.195 0 40 HEAB COc1ccc(OC)c(CN2CCN(C(=O)Cn3ccc(C(F)(F)F)n3)CC2)c1 30107993 XNYHPJARPFZVRQ-UHFFFAOYSA-N 412.412 2.264 0 40 HEAB COc1ccc([C@@H](CC(=O)N2CCN(C(=O)c3cccs3)CC2)NC(C)=O)cc1 30780351 FFTDJIHQGIUORJ-GOSISDBHSA-N 415.515 2.309 0 40 HEAB CSCC[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C(=O)NC1CCCC1 32089299 JLWQJQUUJLZXAC-YJBOKZPZSA-N 403.548 2.336 0 40 HEAB COC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(C(F)(F)F)cc2)N1C 35442353 ZRCVRUVEOWFYFY-JZXOWHBKSA-N 413.440 2.032 0 40 HEAB biogenic,in-vitro C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1 36385488 NYOQWZIKGQENGT-AWEZNQCLSA-N 405.458 2.119 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NCCCN2CCO[C@@H](c3ccccc3)C2)c1 36700207 XDVUGGQNEMPYNI-HXUWFJFHSA-N 420.531 2.446 0 40 HEAB O=C(C1=NN(Cc2ccc(Cl)cc2)c2ccccc2S1(=O)=O)N1CCOCC1 49402630 WTLYZYFLBJXCKR-UHFFFAOYSA-N 419.890 2.306 0 40 HEAB O=C(CCN1C(=O)S/C(=C\c2cccc(Cl)c2)C1=O)N[C@@H]1CSC[C@H]1O 54360991 SPFOHNZDMGQMDX-HBMOZRESSA-N 412.920 2.359 0 40 HEAB CCN(CC)CCCNC(=O)C1CCN(C(=O)NC2CCN(C(C)C)CC2)CC1 58147092 FXSQXURMOLZHLL-UHFFFAOYSA-N 409.619 2.129 0 40 HEAB C[C@@H](NC(=O)CS(=O)(=O)c1nnc(C(F)(F)F)n1C)c1cccc(Cl)c1 58158017 RYFBBILAPLEBAM-MRVPVSSYSA-N 410.805 2.138 0 40 HEAB Cc1nccn1-c1ccc(N2CCC[C@@H](C(=O)NCc3ccc4c(c3)OCO4)C2)nn1 62165267 JGFYFAWAXANVAV-QGZVFWFLSA-N 420.473 2.232 0 40 HEAB O=C(CN1C(=O)S[C@H]([C@H]2SC(=O)NC2=O)C1=O)Nc1cccc2ccccc12 65090520 KKOHNCXSBSOAIY-ZIAGYGMSSA-N 415.452 2.194 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCO[C@H](c3n[nH]cc3-c3ccnc(N)c3)C2)cc1C 72391975 UYJVZOUQAXKZFP-SFHVURJKSA-N 413.503 2.433 0 40 HEAB COc1ccc(-c2nn(CCCC(=O)Nc3cc(C)nn3C)c(=O)cc2OC)cc1 96100887 WMSXZMOPOIXAIB-UHFFFAOYSA-N 411.462 2.388 0 40 HEAB COc1ccc(CCN2C(=O)N[C@@H](CC(=O)Nc3ccc4c(c3)ncn4C)C2=O)cc1 96118437 APOAZOWIEXQJRB-SFHVURJKSA-N 421.457 2.074 0 40 HEAB O=C(NCc1cc(O)n2nc(-c3cccnc3)cc2n1)[C@@H]1OCCc2ccccc21 100744376 RINHHWJEVYQSAR-OAQYLSRUSA-N 401.426 2.427 0 40 HEAB O=c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c2ncn(CCN3CCOCC3)c12 198528000 DEGSGBKTODESHH-UHFFFAOYSA-N 423.304 2.371 0 40 HEAB in-vitro CC(=O)Nc1cccc(NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c1 225314589 NZSHWZGBVNGQAH-ZDUSSCGKSA-N 405.476 2.447 0 40 HEAB C[C@]12C[C@@H](Cc3ccccc3)N(CC(=O)NCc3ccccn3)[C@H]1CCCC(=O)N2 257312740 UPIISEZJOUJRBW-DPLHUUCSSA-N 406.530 2.442 0 40 HEAB Cn1cncc1CNc1ncc2c(n1)[C@]1(CCN(C(=O)C3CCCCC3)C1)COC2 306126334 DSYDVYJOJBBUON-QFIPXVFZSA-N 410.522 2.403 0 40 HEAB Cc1nc2c(n1C(C)C)CN(C(=O)c1ccco1)CC21CCN(S(C)(=O)=O)CC1 306130855 JRHIKIQBTZUVNN-UHFFFAOYSA-N 420.535 2.315 0 40 HEAB Cc1cnc(CNC(=O)c2nc([C@H]3CCCN3c3ncccn3)n3ccccc23)cn1 306135335 ONXJGQPDXXRMFI-GOSISDBHSA-N 414.473 2.494 0 40 HEAB C[C@@H](NC(=O)c1ccc(S(N)(=O)=O)cc1Cl)c1ccc2c(c1)CCC(=O)N2 538345745 PJAKJKXCWJXAHH-SNVBAGLBSA-N 407.879 2.363 0 40 HEAB Cn1cc(-n2cc(C(=O)N3CCC[C@H]3c3cccc4c3OCCO4)ccc2=O)cn1 546167828 ZKHWDCOVPQHONU-SFHVURJKSA-N 406.442 2.320 0 40 HEAB COC(=O)c1ccc(OC)c(S(=O)(=O)NCC[C@@H](CCO)c2ccsc2)c1 575621684 QXVUZTGHRWKOLM-ZDUSSCGKSA-N 413.517 2.378 0 40 HEAB O=C(Nc1nc2c(s1)COCC2)[C@H]1CCCCN1S(=O)(=O)c1ccccc1 589934887 AWWGZUZEFYGPAG-OAHLLOKOSA-N 407.517 2.398 0 40 HEAB Cc1nn(CC(F)(F)F)c(C)c1[C@H](C)C(=O)N1CC[C@@H]2CS(=O)(=O)C[C@@H]2C1 1637481358 VKKNWBAZLUPAFW-GDLCADMTSA-N 407.458 2.059 0 40 HEAB Cc1nn(C)c(C)c1S(=O)(=O)N1[C@H]2CC[C@H]1CC(n1cc(C(C)(C)C)nn1)C2 1775973661 MOQGNPBOEXBWMX-GJZGRUSLSA-N 406.556 2.483 0 40 HEAB O=C(COC(=O)C(O)(c1ccccc1)c1ccccc1)NC(=O)NCc1ccccc1 3334705 CUXNRWMMILMQPO-UHFFFAOYSA-N 418.449 2.492 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c1 5075418 NSNNWUJARFVMBP-UHFFFAOYSA-N 412.489 2.045 0 40 HEAB COC(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(=O)OC)C3)cc1 5255287 NVNLNALOQHEKJR-UHFFFAOYSA-N 417.443 2.010 0 40 HEAB C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)N[C@@H](C)c1ccccc1 5270686 GIZURLKMNRNZAP-YQQAZPJKSA-N 423.469 2.150 0 40 HEAB Cc1ccc(C)c(OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1 5633818 QGMMIIHAVGZXFE-UHFFFAOYSA-N 404.488 2.342 0 40 HEAB Cc1cc(S(=O)(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)ccc1Br 7307299 PJOHSFXSQVTJFI-HNNXBMFYSA-N 411.277 2.199 0 40 HEAB CN(C)[C@H](CNC(=O)CCNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1 8071482 VTNLYXRTXRHNHB-KETLNSEPSA-N 401.532 2.386 0 40 HEAB CC[C@H](C)[C@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)C(=O)OC 8345804 SCDGHYKVARRGTI-GUYCJALGSA-N 416.565 2.169 0 40 HEAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)CC(C)C)CC4)ncnc32)cc1 9851252 FKTJHCRAXDPNCC-UHFFFAOYSA-N 409.494 2.304 0 40 HEAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)N1CCc2sccc2C1 10173407 WIENFCCMZAQTAE-UHFFFAOYSA-N 422.576 2.427 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc1C 10680146 ARNHVDLPNNUNIZ-UHFFFAOYSA-N 414.574 2.497 0 40 HEAB COCCNC(=O)NC(=O)CN1CC2(CCCC2)c2cc3c(cc2[C@@H]1C)OCCO3 11285367 HISJKKWKZWAVOC-HNNXBMFYSA-N 417.506 2.118 0 40 HEAB CC(=O)Nc1cccc(S(=O)(=O)N2CCC[C@H](c3nn(C)c4ncccc34)C2)c1 12219594 BTHRYPDTYDPTEZ-HNNXBMFYSA-N 413.503 2.495 0 40 HEAB O=C(NCCc1c[nH]c2ccccc12)c1sccc1S(=O)(=O)N1CCOCC1 12607863 DDWJCJONYRVFKK-UHFFFAOYSA-N 419.528 2.223 0 40 HEAB O=C1O[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)Cc2ccccc21 12772882 ISWRNGQFLYBCST-SFHVURJKSA-N 400.456 2.191 0 40 HEAB CSc1ncc(C(=O)O[C@H](C)C(=O)NC(=O)NC2CC2)n1-c1ccc(F)cc1 14702332 OEAFAHVNRYKJKM-SNVBAGLBSA-N 406.439 2.267 0 40 HEAB O=C(NC[C@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1ccc(Cl)cc1 16689766 ZNUDJRLHOHCEDW-MRXNPFEDSA-N 421.906 2.248 0 40 HEAB Cc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)n1 17012462 WOFKRMSVHGVNKP-UHFFFAOYSA-N 414.941 2.153 0 40 HEAB COc1cccc(C(=O)N2CCN(Cc3cc(-c4cccnc4)nn3C)CC2)c1OC 19289040 VHIVKACHCYQKAE-UHFFFAOYSA-N 421.501 2.457 0 40 HEAB Cc1c(C(=O)N2CCC[C@H](C(=O)c3cnn(-c4ccc(F)cc4)c3N)C2)cnn1C 19553245 BLKVIPFCBXEBNE-AWEZNQCLSA-N 410.453 2.371 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3C)n2N)c(OC)c1 21576668 JXYAZKQZMGCYLX-IUODEOHRSA-N 405.524 2.463 0 40 HEAB COC[C@H](C)NC(=O)COc1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 22231902 FWDLQPZLGJZSDW-KRWDZBQOSA-N 420.531 2.491 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CN1CCN(Cc3cccs3)CC1)CC2 23262777 OLZKWHZUSNYYJY-UHFFFAOYSA-N 415.559 2.468 0 40 HEAB CN(Cc1ccc(Br)s1)Cn1nc(CCC(N)=O)n(C)c1=S 24685496 ZUQHGYKWXDIPBK-UHFFFAOYSA-N 404.359 2.282 0 40 HEAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCC[C@H]2c2cccnc2)c1 29188310 BVSDFSWIHOJBKZ-KRWDZBQOSA-N 404.444 2.181 0 40 HEAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccccc1 30873108 HWDHUUPWFVLCLZ-UHFFFAOYSA-N 416.503 2.065 0 40 HEAB CC1(C)Oc2ccc(NS(=O)(=O)c3ccc(S(=O)(=O)NC4CC4)cc3)cc2O1 32932334 GDPSAKILLFMYSH-UHFFFAOYSA-N 424.500 2.435 0 40 HEAB Cc1cc(C)n(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)n1 39984922 DALDUVFBRWFQLC-KRWDZBQOSA-N 422.526 2.246 0 40 HEAB CC1(C)CS(=O)(=O)N(c2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2)C1=O 41182041 SLGWOUWMIOYBAN-UHFFFAOYSA-N 402.428 2.340 0 40 HEAB Cc1cc(C)n(-c2ccc(C(=O)NCc3ccc(N4CCCN(C)CC4)nc3)cn2)n1 48248030 NUKDQLAGOIFJJP-UHFFFAOYSA-N 419.533 2.351 0 40 HEAB COc1cccc(S(=O)(=O)N2CCN(c3ccc(-c4ccccn4)nn3)CC2)c1 70635521 SIGJIBWHFRTYTP-UHFFFAOYSA-N 411.487 2.058 0 40 HEAB Cc1cc(Cc2ccc(F)cc2)cc([C@@H]2CCCN(C(=O)CN3CCNC(=O)C3)C2)n1 72354258 JQXOUYBMNRZANR-HXUWFJFHSA-N 424.520 2.258 0 40 HEAB C[C@H](Oc1ccccc1Br)C(=O)N[C@H]1CCC(=O)N[C@@H]1c1cnn(C)c1 79021555 RVNGCIXWCNOZMK-PZSREKOKSA-N 421.295 2.086 0 40 HEAB C[C@H](O)c1cn(CC(=O)OCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)nn1 79111784 LTTPTUIHDFRSDO-AWEZNQCLSA-N 408.414 2.010 0 40 HEAB CN1CCN(C[C@H]2CO[C@]3(CCCN(C(=O)c4cccc5cccnc45)C3)C2)CC1 96075625 UWNXBPIFUKVYHA-YADARESESA-N 408.546 2.494 0 40 HEAB O=C(NC1CCCC1)N1CCC2(CC1)O[C@@H](C(=O)N1CCCCC1)Cn1ccnc12 96144794 DJNNZGAYDXFNOC-GOSISDBHSA-N 415.538 2.238 0 40 HEAB O=C(OCc1nnc(-c2cccs2)o1)[C@H]1CCN1S(=O)(=O)c1ccccc1 97134293 FBXJNOGFLZWUTH-CYBMUJFWSA-N 405.457 2.305 0 40 HEAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 100517922 JDKNTCHPCSEBHB-RQRFZDHTSA-N 400.434 2.310 0 40 HEAB COCCNC(=O)Cc1ccc(NS(=O)(=O)C[C@]23CC[C@@H](CC2=O)C3(C)C)cc1 101324242 WUBNHENLFGYOTH-HRAATJIYSA-N 422.547 2.129 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)Nc2nnc(SCC)s2)ccc1OC 224999680 JNDLOCCERCXYPE-UHFFFAOYSA-N 402.523 2.209 0 40 HEAB CN1C(=O)CO[C@@H](C(=O)N(CCC(=O)O)CCc2ccccc2)[C@H]1c1ccccc1 257246713 IVLFABWGWOEQJQ-FGZHOGPDSA-N 410.470 2.131 0 40 HEAB COc1ccc(N([C@H](C)C(=O)NCCSCc2ccco2)S(C)(=O)=O)cc1 408920378 FJNBNRMXIHQPJM-CQSZACIVSA-N 412.533 2.492 0 40 HEAB CCOC(=O)COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1 409116283 PCJWTRHVADLSSQ-UHFFFAOYSA-N 423.487 2.167 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)c1c(-n3cnnn3)sc3c1CCC3)CC2 524732471 HFDUPZWBWLJTRF-UHFFFAOYSA-N 411.487 2.428 0 40 HEAB Cc1nc2cc(O)nn2c(C)c1CC(=O)NCCCc1cc(N)n(-c2ccccc2)n1 560693777 IBZGHBXEQDISCP-UHFFFAOYSA-N 419.489 2.111 0 40 HEAB Cc1ccccc1S(=O)(=O)N1CCC2(CC1)CO[C@H](CN1CC[C@@H](C)[C@H](O)C1)C2 585105142 ZENGROIAWKRIJP-YZGWKJHDSA-N 422.591 2.258 0 40 HEAB COc1ccc(N2C(=O)N[C@@H](CC(=O)NCCc3cn(C)c4ccccc34)C2=O)cc1 604404096 IYBKLDLMPYRZID-IBGZPJMESA-N 420.469 2.361 0 40 HEAB biogenic CC1CCN([C@@H](CNC(=O)c2cc(S(=O)(=O)N(C)C)c[nH]2)c2ccccc2)CC1 617399870 CMWHQBSDJDOOJR-FQEVSTJZSA-N 418.563 2.468 0 40 HEAB Cc1cc(OCC2CCN(S(=O)(=O)c3ccc4oc(=O)n(C)c4c3)CC2)ccn1 1775967713 AFBMONKNGAYKEG-UHFFFAOYSA-N 417.487 2.315 0 40 HEAB O=S(=O)(c1ccccc1F)N1CC[C@@H](COc2ccc3nnc(C4CC4)n3n2)C1 1888922166 MOQSHBYAKRDLKJ-CYBMUJFWSA-N 417.466 2.230 0 40 HEAB COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2cccc(C(C)=O)c2)cc1 1223350 CEWOJGDLFNKINI-UHFFFAOYSA-N 411.443 2.382 0 40 HEAB CNS(=O)(=O)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 1917476 JXWWFKGMXBVXMO-UHFFFAOYSA-N 401.466 2.144 0 40 HEAB O=C(/C=C/c1ccc2c(c1)OCO2)NCCCNC(=O)/C=C/c1ccc2c(c1)OCO2 2091258 IHTAIPWNCZLFKY-KBXRYBNXSA-N 422.437 2.493 0 40 HEAB O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)NCc1ccccc1Cl 4266390 JMEYCKSZNNDZKL-UHFFFAOYSA-N 408.849 2.006 0 40 HEAB Cc1cc(C)cc(C(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)c1 4323137 ONCZFBMCPZXGEM-UHFFFAOYSA-N 401.532 2.185 0 40 HEAB Cc1cc(C)cc(NC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2cccs2)c1 4569475 SQDIFRZPAVHUBN-INIZCTEOSA-N 421.544 2.273 0 40 HEAB CN(C)CCn1c2c(c(SCC(=O)Nc3ccc(F)cc3F)nc1=O)CCC2 4851701 DDDJMCREKVWSQR-UHFFFAOYSA-N 408.474 2.303 0 40 HEAB CCOC(=O)C1=C(COC(=O)CCC(=O)c2ccc(Cl)cc2)NC(=O)N[C@@H]1C 5616366 MCBIBVWIWAMQRK-LLVKDONJSA-N 408.838 2.365 0 40 HEAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N(C)CC(=O)Nc1ccc(F)cc1 6552779 YOAICGHMDHSSHG-INIZCTEOSA-N 414.481 2.456 0 40 HEAB CCOC(=O)Cn1c(=O)c2c3c(sc2n(CCN2CCCC2)c1=O)C[C@@H](C)CC3 6759646 SCIVYYZPGYTHOB-AWEZNQCLSA-N 419.547 2.008 0 40 HEAB CC1(C)CC(=O)c2cnc(NC(=O)CSc3nnnn3-c3ccccc3)nc2C1 6828996 UVYGCROTFZNFIL-UHFFFAOYSA-N 409.475 2.338 0 40 HEAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cnn(-c2ccccc2)n1 6880757 MAVIOEIYEITPBH-UHFFFAOYSA-N 407.430 2.139 0 40 HEAB CC(C)CN(C(=O)CCNC(=O)c1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 8131697 DSZYCGDCSKDGAB-INIZCTEOSA-N 400.928 2.132 0 40 HEAB COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1nn(CC(C)C)c(=O)c2ccccc12 8277034 CJQWPVNJJPHUBL-IBGZPJMESA-N 423.469 2.272 0 40 HEAB COc1ccccc1N1CCN(C(=O)CSc2nc(-c3cccnc3)n[nH]2)CC1 8990620 TZEYIDPNZLZQHL-UHFFFAOYSA-N 410.503 2.316 0 40 HEAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)Cn1ccc(C(F)(F)F)n1 9126421 BGDKLQFYFIRIIN-UHFFFAOYSA-N 411.384 2.348 0 40 HEAB O=C1COc2ccc(C3=Nn4c(nnc4[C@@H]4COc5ccccc5O4)SC3)cc2N1 9169664 GTDGMPJFBWCADB-KRWDZBQOSA-N 421.438 2.480 0 40 HEAB CCOC(=O)C(NC(=O)COc1ccc(Oc2ccccc2)cc1)C(=O)OCC 9732080 AAWFBCGWHCOXED-UHFFFAOYSA-N 401.415 2.469 0 40 HEAB COc1ccc(C2(C(=O)N3CCC[C@H](c4ncncc4S(C)(=O)=O)C3)CC2)cc1 12128409 ZJCDEZNMJLAJBC-HNNXBMFYSA-N 415.515 2.327 0 40 HEAB COC(=O)C[C@H](NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1ccccc1 12804940 LUWFFWBHZLRVFA-SFHVURJKSA-N 416.499 2.433 0 40 HEAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](O4)[C@@H]3C2=O)cc1 13858040 NCGZRQLIYBYCTI-YYKJLZTNSA-N 418.515 2.305 0 40 HEAB O=C(NCc1ccc(Cl)cc1)NCc1ccccc1S(=O)(=O)N1CCOCC1 14115919 LRKJSYSJQWEAJG-UHFFFAOYSA-N 423.922 2.360 0 40 HEAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@@H](C)C(=O)NC(=O)NC1CCCC1)(C3)C2 16826926 HYXHUBJTDIODPU-JNPCQWKZSA-N 419.522 2.162 0 40 HEAB COc1ccc(CN2C(=O)[C@@H]3[C@H](C(C)C)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 18191500 HYEGWQYYXAEAMH-XHOYROJHSA-N 419.481 2.272 0 40 HEAB biogenic Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H]([C@H]1CCCN(C(=O)[C@@H]3CC(=O)N(C)C3)C1)N2 19127442 GBLRICVGYDJSSE-LJISPDSOSA-N 413.444 2.196 0 40 HEAB COc1ccc([C@H](c2nnnn2Cc2cccs2)N2CCN(C)CC2)cc1OC 19589855 RHGHRSGGUPJPEK-LJQANCHMSA-N 414.535 2.137 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)N[C@H]3CCCC[C@@H]3C)n2N)c(OC)c1 21576662 JXYAZKQZMGCYLX-WFASDCNBSA-N 405.524 2.463 0 40 HEAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CN2CCN(c3ncccn3)CC2)C1=O 23882658 BCQKOHPJYYYYSO-HSZRJFAPSA-N 416.485 2.177 0 40 HEAB CC(C)c1ccc(-c2noc(CCC(=O)N3CCCN(S(C)(=O)=O)CC3)n2)cc1 24781073 NRYPUYHTWSIYAX-UHFFFAOYSA-N 420.535 2.287 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 30755116 LQIHMDOOHPXRNQ-UHFFFAOYSA-N 423.466 2.254 0 40 HEAB Cc1ccc(C(=O)NCCSCc2ccco2)cc1S(=O)(=O)N1CCOCC1 31252567 YIZHUVXPMZFVIF-UHFFFAOYSA-N 424.544 2.272 0 40 HEAB COc1ccccc1CCN1C(O)=c2ccccc2=N[C@@]12C(=O)N(C)c1ccccc12 36360588 FDTIAQPTQMOKTL-RUZDIDTESA-N 413.477 2.326 0 40 HEAB C[C@H](OC(=O)c1ccc(N2CCCS2(=O)=O)cc1)C(=O)NCC1CCCCC1 36396449 WVYZQXOYFOWPLC-HNNXBMFYSA-N 408.520 2.468 0 40 HEAB CC(=O)Nc1nc(C(=O)NC2CCN(C(=O)CCc3ccccc3)CC2)cs1 40154801 KWAMBYYSRBBVRL-UHFFFAOYSA-N 400.504 2.455 0 40 HEAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)N[C@H](C)C(=O)N1CCCCC1 65615098 AURFICMYTMNMDV-RHSMWYFYSA-N 421.925 2.470 0 40 HEAB CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cn(-c2ccc(C)cc2)nc1C(=O)O 71195281 NRQMUEKABZWLHD-HNNXBMFYSA-N 400.460 2.235 0 40 HEAB CC(C)(C(N)=O)N1CCN(CCC(=O)NC(c2ccccc2)c2ccccc2)CC1 72308868 METIUMVDMOPDEI-UHFFFAOYSA-N 408.546 2.164 0 40 HEAB COc1ccc2c(c1)CN(C(C)=O)C[C@@]1(CCCN(C(=O)C3CCNCC3)CC1)O2 72394793 BTXZSFHTSVTSBF-QHCPKHFHSA-N 415.534 2.187 0 40 HEAB CCc1n[nH]c(=O)c(CNS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)c1CC 79110970 CSSWEOFIUCWCQE-UHFFFAOYSA-N 405.307 2.262 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)N1CCC[C@H]1CS(=O)(=O)c1ccccc1 96025532 QRJGZYFLJWLRIR-HNNXBMFYSA-N 400.456 2.059 0 40 HEAB Cc1c(CN2[C@H](c3nc(-c4ccccc4)no3)[C@@H]3CC[C@@H]2C3)c(=O)n(C)c(=O)n1C 100731806 RMFSXZKJZRHDES-NUJGCVRESA-N 407.474 2.168 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)N[C@@H]1CN(C2CC2)C[C@@H]1C 107361781 DLUOMCFLJNNFBQ-VHSSKADRSA-N 413.971 2.242 0 40 HEAB C[C@]12CC[C@@H]3[C@@]45CC[C@@H](O)C[C@@]4(O)CC[C@@]3(OC5=O)[C@@H]1CC[C@@H]2C1=CC(=O)OC1 119202534 MTQSAMMLWOELET-ZDRVJVOTSA-N 402.487 2.264 0 40 HEAB COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@H]1C(=O)[C@H]3O[C@@]3(C)C(=O)[C@H]12 169795920 TZDGPAORZKZPBB-QIYPDZLRSA-N 402.057 2.189 0 40 HEAB Cc1c(NC(=O)c2cccc(N(C)S(C)(=O)=O)c2)c(=O)n(-c2ccccc2)n1C 222409673 HBRSJKKQIAVQCR-UHFFFAOYSA-N 414.487 2.133 0 40 HEAB COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1N1C(=O)CCC1=O 223639816 BYGMLEIPDTVGQT-UHFFFAOYSA-N 400.456 2.096 0 40 HEAB COc1ccc(-c2noc(CNS(=O)(=O)c3cc(OC)ccc3OC)n2)cc1 223779530 WHJMRDWNBHBDIF-UHFFFAOYSA-N 405.432 2.241 0 40 HEAB COc1ccc(CNC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1OC 225160740 FGKGMGOSUAXEAH-AWEZNQCLSA-N 422.503 2.183 0 40 HEAB CSc1cccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)c1 225273617 TUZLRHCOLDGHNF-OAHLLOKOSA-N 422.528 2.131 0 40 HEAB O=C1CCCN1Cc1cn(C2CN(C(=O)Cc3ccc(C(F)(F)F)cc3)C2)nn1 225632487 BXULWSGWXFSDKJ-UHFFFAOYSA-N 407.396 2.045 0 40 HEAB CCN1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)CC1 408554685 DGUQCKMREFPIGB-HXUWFJFHSA-N 415.559 2.405 0 40 HEAB COc1ccc2c(c1)OC[C@H]([C@@]1(O)C(=O)Nc3ccc(Br)cc31)C2=O 408566355 NRPLVVIYPDCVLW-SCLBCKFNSA-N 404.216 2.489 0 40 HEAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)c1 408606271 OMBYNJOAYDODTM-GOSISDBHSA-N 420.487 2.170 0 40 HEAB CCOCCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)C1 409393062 VDZWCGYXBWRJPC-AWEZNQCLSA-N 418.943 2.292 0 40 HEAB CS(=O)(=O)C[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)N(c3ccc(Cl)c(F)c3)C2)C1 583986043 JONZKMNWJBZRAZ-CHWSQXEVSA-N 416.902 2.115 0 40 HEAB CN(C[C@@H]1CC2(CCN(S(=O)(=O)c3ccccc3)CC2)CO1)[C@H]1CC[C@H](O)CC1 585105114 YLFMBDDSFLXPSI-UFYCRDLUSA-N 422.591 2.482 0 40 HEAB CN(C)CCN1C[C@@H](c2ccccc2)[C@@]2(CN(C(=O)c3cccs3)CCO2)C1=O 585107435 VVKCEXDPUMMWAE-AVRDEDQJSA-N 413.543 2.147 0 40 HEAB CC(C)N(C)S(=O)(=O)c1ccc(CNC(=O)c2ncoc2[C@@H]2CCCO2)cc1 1116078358 XNTXNKRWTWUSSR-INIZCTEOSA-N 407.492 2.485 0 40 HEAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(Cc1cnn(C)c1)CC2 1549166764 HZGLQVXCCOPADX-NRFANRHFSA-N 423.561 2.491 0 40 HEAB Cc1cc(C)nc(N2CCC3(CC2)Cc2ccccc2CN(CC(=O)N(C)C)C3=O)n1 1565552158 MFAKWTHNLANOFS-UHFFFAOYSA-N 421.545 2.353 0 40 HEAB COc1ccc(-c2ncnc(N3CCN(C(=O)[C@H](C)n4cccn4)CC3)c2F)cc1 1775974878 VFOXCQPOFXWZRA-HNNXBMFYSA-N 410.453 2.398 0 40 HEAB O=C(CN1CCCC1=O)N1CCC(c2ccc3cc(-c4cncnc4)cnc3n2)CC1 1891290313 UTRFEJZOWYOHJU-UHFFFAOYSA-N 416.485 2.415 0 40 HEAB CC(C)CNc1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(N2CCOCC2)n1 1443803 YMUBTRPIPFDJCN-UHFFFAOYSA-N 423.477 2.114 0 40 HEAB CCc1ccccc1NC(=O)CN(C)C(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O 3458084 YYUVGWFZCFMNSE-UHFFFAOYSA-N 414.506 2.147 0 40 HEAB COCCNC(=O)CSc1nnc2c3cc(Br)ccc3n(C)c2n1 4856431 VGCUWAAIDMJRNF-UHFFFAOYSA-N 410.297 2.134 0 40 HEAB COc1cn(-c2ccccc2)nc1C(=O)O[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1 5150027 XXWHNEJZRJUCGI-ZDUSSCGKSA-N 408.414 2.164 0 40 HEAB CC[C@H](C)NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 6060695 SMONCJYZQRSNBE-LBPRGKRZSA-N 401.440 2.135 0 40 HEAB O=C(NC[C@@H]1COc2ccccc2O1)c1cccc(S(=O)(=O)N2CCCC2)c1 6260976 GBUVUMWXMZPKCB-MRXNPFEDSA-N 402.472 2.041 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(Cl)cc2)cc1OC 6929046 IYGOATDDSQCNBU-LBPRGKRZSA-N 412.895 2.340 0 40 HEAB CCc1ccccc1NC(=O)CNC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O 8024258 MWMDXJDRBRUPDP-AWEZNQCLSA-N 415.515 2.328 0 40 HEAB CSCC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)C(=O)O 8191091 RJUUBEKMDWFHLH-HNNXBMFYSA-N 414.549 2.106 0 40 HEAB CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1nncs1 9303399 MXWNNPLJCNSDGA-UHFFFAOYSA-N 421.483 2.201 0 40 HEAB CS(=O)(=O)c1ccc(CC(=O)Nc2nnc(-c3ccc4c(c3)OCO4)o2)cc1 9701681 AISBXKIGCYJICO-UHFFFAOYSA-N 401.400 2.050 0 40 HEAB CCOCCn1ccc2c(OCC(=O)NCc3ccc4c(c3)OCO4)cccc2c1=O 10166597 JRXGQVCPDWRMRN-UHFFFAOYSA-N 424.453 2.462 0 40 HEAB CCN(CC)CCC[C@@H](C)NC(=O)c1nnc2n(c1=O)CCN2c1ccc(F)cc1 12234251 KWSMUHBTBXWMKQ-OAHLLOKOSA-N 416.501 2.169 0 40 HEAB O=C1CN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccs2)c2ccccc2N1 12234866 DLWJCSAWVBYJFT-HNNXBMFYSA-N 405.501 2.277 0 40 HEAB O=C(CSc1nnc2ccccn12)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 12600978 LWBWBZGYAUVPOR-INIZCTEOSA-N 416.528 2.037 0 40 HEAB CN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CCc2ccccc21 12762189 FZPPPLBTHMDPRO-FQEVSTJZSA-N 400.500 2.467 0 40 HEAB CC(C)CN(CC(C)C)C(=O)CN(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 12891079 OIXAZFZDQSBPPV-UHFFFAOYSA-N 423.602 2.378 0 40 HEAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccnc2)c2c(n(C)c(=O)n(C)c2=O)N1 13479236 HDKTUSOSDNCLTA-SFHVURJKSA-N 418.453 2.054 0 40 HEAB COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1n[nH]c(=O)c2ccccc12 14228285 YJWDWSSYVKNIED-UHFFFAOYSA-N 408.458 2.267 0 40 HEAB Cc1nc2nc(N)nn2c(C)c1CC(=O)NCCc1ccc(Br)s1 14418760 QYZTXNVMGCZXJH-UHFFFAOYSA-N 409.313 2.049 0 40 HEAB CCCn1c(COC(=O)c2cc(C)no2)nc2cc(S(=O)(=O)N(C)C)ccc21 17992962 NTHJLELYRMLQMS-UHFFFAOYSA-N 406.464 2.350 0 40 HEAB Fc1ccc(Cc2n[nH]c([C@H]3CCCN3Cc3ccnc(N4CCOCC4)n3)n2)cc1 19334865 OSDQVXOLTYRVCP-LJQANCHMSA-N 423.496 2.498 0 40 HEAB CC1CCC2(CC1)NC(=O)N(CN1CCN(CCOc3ccccc3)CC1)C2=O 22792053 HGBYZMJZOFVMLF-UHFFFAOYSA-N 400.523 2.141 0 40 HEAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N(C)Cc2ccc(F)c(F)c2)c1 23025691 BAUQRSPDEKNFER-UHFFFAOYSA-N 413.398 2.359 0 40 HEAB COc1ccc([C@H]2CCCN2C(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)cc1OC 32770902 DVRWLGULAIHOLW-RTBURBONSA-N 422.485 2.488 0 40 HEAB CCN(C(=O)[C@H](C)Nc1c(C)nn(-c2ccccc2)c1C)[C@H]1CCS(=O)(=O)C1 32900821 ZWOOANNUXGAYDJ-YJBOKZPZSA-N 404.536 2.325 0 40 HEAB COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO 34141063 IXWNTLSTOZFSCM-NFAHFFEMSA-N 402.447 2.150 0 40 HEAB O=S(=O)(c1c[nH]cn1)N1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1 38554530 VFYPAOOWBLNFLS-UHFFFAOYSA-N 422.514 2.319 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)N[C@@H](C)COc1ccccc1C)O2 44852690 DHZKZPIZSCXOOI-OXJNMPFZSA-N 418.515 2.414 0 40 HEAB CCCCNC(=O)[C@@H]1CC[C@H](C)N(S(=O)(=O)c2ccsc2C(=O)OC)C1 48313131 MXGAZTLHFAMONG-QWHCGFSZSA-N 402.538 2.240 0 40 HEAB O=C(CN1CCN(c2ccccc2Cl)CC1)N1CCN(C(=O)c2ccco2)CC1 54530529 SXYGDCPSWNMGEA-UHFFFAOYSA-N 416.909 2.040 0 40 HEAB CCN(CC)CC1CCN(CC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)CC1 58306911 RIOGZCSTHHFUNO-UHFFFAOYSA-N 424.611 2.238 0 40 HEAB CCc1ccc(N2CCN(C(=O)CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)CC2)cc1 72303410 CZSGGROXGFVUPY-UZUQRXQVSA-N 412.534 2.398 0 40 HEAB CCSCc1nc(O)c2nnn(C3CCN(Cc4cnc(CC)nc4)CC3)c2n1 72337406 MGGUIOPGBIQZCB-UHFFFAOYSA-N 414.539 2.370 0 40 HEAB Cc1nc(=O)c2ccccc2n1C1=CCN(C(=O)c2ccc(C(N)=O)cc2F)CC1 72348238 QOLRJHLICBPQJG-UHFFFAOYSA-N 406.417 2.330 0 40 HEAB COc1ccc(-c2cnc(N)nc2[C@H]2CCCN2C(=O)c2ccc(=O)n(C)c2)cc1 72354908 LGYXCGCDYCPZEK-GOSISDBHSA-N 405.458 2.410 0 40 HEAB CN1CCN(C(=O)Cn2ccc(NC(=O)CSc3ccccc3Cl)n2)CC1 95399042 JUSVETSKKHJLFS-UHFFFAOYSA-N 407.927 2.041 0 40 HEAB C[C@H](C(=O)NCc1ccccc1Cl)N1CCN(CC(=O)N2CCCCCC2)CC1 95401225 SSURMWYQXUTIDI-GOSISDBHSA-N 420.985 2.365 0 40 HEAB C[C@H](NC(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)Nc1nnc(C2CC2)s1 95481606 BPUXUJLIHKDZCQ-LBPRGKRZSA-N 418.498 2.413 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCCSC(C)(C)C 95482534 RPLRYAXWEABVSQ-UHFFFAOYSA-N 413.609 2.193 0 40 HEAB C[C@@H](C(=O)NCCC1CCN(C)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O 95482558 BOPLXHNMFPXHAA-AWEZNQCLSA-N 401.960 2.343 0 40 HEAB CCOC(=O)CCNC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O 95929303 UHBYBXWTWONSBC-HXUWFJFHSA-N 408.458 2.079 0 40 HEAB C[C@@H](C(=O)N1CCCC1)N1CCN(Cc2nc3cc(Br)ccc3[nH]2)CC1 95941568 DHQBWJMARHUWLX-AWEZNQCLSA-N 420.355 2.454 0 40 HEAB O=C(Cc1ccc(NS(=O)(=O)c2ccc3oc(=O)[nH]c3c2)cc1)N1CCCC1 96025690 OAPPGWQWJGYZPF-UHFFFAOYSA-N 401.444 2.087 0 40 HEAB COc1ccc2c(c1)nc1n2[C@@H](CN(Cc2cnn(C)c2)Cc2cnn(C)c2)COC1 96112403 RMZRVCFBHSFMFV-SFHVURJKSA-N 421.505 2.286 0 40 HEAB biogenic,in-vitro CN(CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)[C@H](CCO)c1ccccc1 107064511 IUALBJSYERBZKF-NHCUHLMSSA-N 416.543 2.262 0 40 HEAB C[C@@H](NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C)[C@@H]1C[C@H]2CC[C@H]1C2 108876453 VURUUZFRBGNENC-OSFYFWSMSA-N 422.576 2.254 0 40 HEAB COC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 223307596 TXBKZMIYHWYRAT-UHFFFAOYSA-N 418.456 2.378 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(Cl)cc1)c1ccc(F)cc1 223668104 ZXVLJAJNEDJVHQ-UHFFFAOYSA-N 400.859 2.440 0 40 HEAB C[C@@H]1CCCN(CCCNC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)C1 223833413 KMWJQHMSMKTWAJ-IAGOWNOFSA-N 411.568 2.088 0 40 HEAB COc1ccc(S(=O)(=O)N(C)Cc2cccc(C)c2)cc1C(=O)N1CCOCC1 223874473 KXUVWMRTKWGHBC-UHFFFAOYSA-N 418.515 2.297 0 40 HEAB Cc1cccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)c1 225027911 UPMHPKDAARGYDV-UHFFFAOYSA-N 405.501 2.313 0 40 HEAB COc1ccccc1CNS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 225292565 CZGGZIIEWGEJLA-UHFFFAOYSA-N 404.473 2.278 0 40 HEAB Cc1noc(-c2ccn3c(CNC(=O)c4cc(-c5cccs5)nn4C)nnc3c2)n1 225745150 HBSRBRGSEIKTGZ-UHFFFAOYSA-N 420.458 2.480 0 40 HEAB COc1cc(=O)n(-c2ccccc2)cc1C(=O)N1[C@H]2CC[C@H]1CC(n1nccn1)C2 238887083 QEFNMQULDBXTCA-IRXDYDNUSA-N 405.458 2.446 0 40 HEAB Cc1ccc(OCCNC(=O)[C@]2(C)CCCN(C(=O)Cc3nonc3C)C2)c(C)c1 257236340 HBSHUHOKFCZHKP-JOCHJYFZSA-N 414.506 2.361 0 40 HEAB Cc1cnc(C(=O)N2CCO[C@H](c3cc(CCOc4ccccc4F)[nH]n3)C2)cn1 257270479 MUJKZBDXAWITRK-FQEVSTJZSA-N 411.437 2.482 0 40 HEAB Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(C)c(C)c3)CC2=O)c1 408656738 OEFPFSRGDMZMKQ-GOSISDBHSA-N 423.469 2.287 0 40 HEAB C[C@@H](NC(=O)N1CCCC12CCN(C)CC2)c1cccc(S(=O)(=O)N(C)C)c1 511014748 QXHINHYHWGLCDY-MRXNPFEDSA-N 408.568 2.268 0 40 HEAB OC[C@H]1[C@H](O)C[C@@H](NCC2CCOCC2)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 604382676 YRACQBCXOWKWCI-UGESXGAOSA-N 415.509 2.199 0 40 HEAB biogenic,in-vitro Cc1nccc(N2CC3(C2)OC(=O)N2CCN(Cc4cn(C)c5ccccc45)C[C@H]23)n1 1549162456 QIBRADLFZDLKDQ-FQEVSTJZSA-N 418.501 2.172 0 40 HEAB COc1ccc(OC)c2sc(N3CCO[C@H](C(=O)N4CCSCC4)C3)nc12 1889186289 CHQPEOVJEVIIPS-AWEZNQCLSA-N 409.533 2.094 0 40 HEAB CN(C)c1ncc(CN2CCC[C@]3(CC2)CN(c2cccc(F)c2)C(=O)CO3)cn1 2037989069 TYRBUXLEPJCFRZ-QFIPXVFZSA-N 413.497 2.470 0 40 HEAB CCC(CC)NC(=O)[C@@H]1C[C@]2(CO1)CN(Cc1ncc(C(F)(F)F)[nH]1)CCO2 2056226051 IQZBHGKFWLATTG-SUMWQHHRSA-N 404.433 2.093 0 40 HEAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 840817 BCAQHOJDZPZNOB-NYYWCZLTSA-N 402.472 2.368 0 40 HEAB O=C(Nc1nc2c(s1)CCCC2)c1ccc(S(=O)(=O)N2CCOCC2)cc1 3216945 LDLHCAYGRPGBJY-UHFFFAOYSA-N 407.517 2.295 0 40 HEAB CC(C)NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12 4272530 FCIWWCBOGIKPFB-UHFFFAOYSA-N 419.547 2.342 0 40 HEAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cc(C)cc(C)c4)[C@@H]3C2=O)cc1 4483310 OAFSITVQLFRLMJ-OALUTQOASA-N 407.430 2.244 0 40 HEAB COc1cccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)c1 5254405 CAJXPZHLDSUYHF-UHFFFAOYSA-N 416.547 2.423 0 40 HEAB O=C(COC(=O)c1csc2c1CCCC2)NN1C(=O)NC2(CCCCC2)C1=O 5968406 WDLZFPJMGNPTEA-UHFFFAOYSA-N 405.476 2.070 0 40 HEAB COc1ccc(CCNC(=O)CSc2nnc3nc(C)cc(C)n23)cc1OC 6326325 QBHXYUJGULJKAN-UHFFFAOYSA-N 401.492 2.209 0 40 HEAB Cc1ccc(C2=NN(C(=O)CN(C)CC(=O)N3CCOCC3)[C@H](c3ccco3)C2)cc1 7607689 OTORQMXFDIJRKQ-FQEVSTJZSA-N 424.501 2.056 0 40 HEAB COc1ccc(OC)c(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1 7971516 MUPUSMDREOZCLY-UHFFFAOYSA-N 420.487 2.285 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NC[C@H]2CC(=O)N(c3ccc(F)cc3)C2)c1 9036427 YACYONHBGLEMOB-CYBMUJFWSA-N 408.451 2.174 0 40 HEAB COc1cccc(N2CCn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c1 9124130 HWHMAONTTXTLTD-UHFFFAOYSA-N 421.432 2.244 0 40 HEAB COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)CCc3ccccc3)n2)cc1 9661036 SOCLRURNPHUUOW-UHFFFAOYSA-N 413.499 2.081 0 40 HEAB CCCCNC(=O)CSC(Nc1ccc(F)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974167 ZACSEDIGFMNQTN-UHFFFAOYSA-N 422.482 2.149 0 40 HEAB CC(C)n1c2c(=O)nc(O)n(C)c2n2c(-c3ccc(Br)cc3)nnc12 10963645 LFHBZZQUBYKASQ-UHFFFAOYSA-N 403.240 2.494 0 40 HEAB C[C@@H](NC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 12906443 WXYCNGCIGXQJJL-MRXNPFEDSA-N 403.504 2.268 0 40 HEAB COc1ccc(OC)c(N(CC(=O)N2CCCc3ccccc32)S(C)(=O)=O)c1 13669463 BZANUTQAHHXFMW-UHFFFAOYSA-N 404.488 2.449 0 40 HEAB Cc1noc(C)c1S(=O)(=O)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12 14188049 RKVGPYNFTGRMMA-UHFFFAOYSA-N 409.777 2.485 0 40 HEAB CCS(=O)(=O)N1CCC(C(=O)Nc2ccc([C@@H]3CCc4nncn4C3)cc2)CC1 19699149 AZXIRJHVAPZZNA-QGZVFWFLSA-N 417.535 2.008 0 40 HEAB CN(Cc1ccc(C(=O)NC2CC2)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 23026510 XYQPRNUGMRAAOV-UHFFFAOYSA-N 402.472 2.171 0 40 HEAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CN2CCN(c3ncccn3)CC2)C1=O 23882654 BCQKOHPJYYYYSO-QHCPKHFHSA-N 416.485 2.177 0 40 HEAB O=C(NCCc1c[nH]c2ccccc12)c1ccccc1S(=O)(=O)N1CCOCC1 24648966 JGVAKOTVIGVOHZ-UHFFFAOYSA-N 413.499 2.161 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(CC(=O)N2CCCCC2)CC1 25384387 GAGVDWKITRYNMK-UHFFFAOYSA-N 409.534 2.259 0 40 HEAB NS(=O)(=O)c1ccc(CCC(=O)NCc2ccccc2OC(F)(F)F)cc1 27231893 GVFIFYHMKKCAEG-UHFFFAOYSA-N 402.394 2.482 0 40 HEAB CC(C)(C)n1ncc2c1N=C(O)C[C@@]21C(=O)N(CC(N)=O)c2cccc(Cl)c21 32093208 LIGJLOIIDKPIIZ-LJQANCHMSA-N 401.854 2.401 0 40 HEAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(S(C)(=O)=O)CC1 32905022 YPENWVNGSWTQLD-NSHDSACASA-N 404.414 2.394 0 40 HEAB CC(C)n1c(SCC(=O)NCCCN2CCCC2=O)nc2ccccc2c1=O 32946976 PDRGXZOLLVZFAG-UHFFFAOYSA-N 402.520 2.198 0 40 HEAB CN1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)CC1 34849366 WNFFXPLCTSETSW-CYBMUJFWSA-N 420.362 2.168 0 40 HEAB Cn1c(C(=O)O)c([C@H](C(=O)O)N2CCN(CCc3ccccn3)CC2)c2ccccc21 36359688 VMBOGOSWPKRASZ-OAQYLSRUSA-N 422.485 2.258 0 40 HEAB CC(C)C(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3cccc(Br)c3)C2)CC1 40068683 VKMXDTPWODBGCX-AWEZNQCLSA-N 422.323 2.129 0 40 HEAB O=C(Cn1nc(N2CCN(c3ccccc3)CC2)ccc1=O)Nc1ccccc1F 44890350 ZQJGDMKJYZGUJN-UHFFFAOYSA-N 407.449 2.348 0 40 HEAB COc1ccc2ccccc2c1CNC(=O)C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 61719261 SVTGBURSEUFEDZ-UHFFFAOYSA-N 418.453 2.294 0 40 HEAB O=C(NCc1ccn(C2CCCC2)n1)[C@H]1CCCN1S(=O)(=O)c1ccccc1 84558665 HCPJESJZHNXLPH-LJQANCHMSA-N 402.520 2.468 0 40 HEAB CCc1c(C)nc2n(c1=O)C[C@H](C(=O)NCc1nc(-c3ccccc3)no1)CS2 90609734 RFLDXCJLSZCQNO-AWEZNQCLSA-N 411.487 2.202 0 40 HEAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCCCCCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100542316 UJZZXCPUMDIVQI-SBGOSRAVSA-N 408.498 2.161 0 40 HEAB CCOc1ccccc1NC(=O)COC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O 102128442 QSFDHXZBOOTZNJ-GJZGRUSLSA-N 402.447 2.132 0 40 HEAB C[C@H](NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C)[C@@H]1C[C@H]2CC[C@H]1C2 108876455 VURUUZFRBGNENC-ABHRYQDASA-N 422.576 2.254 0 40 HEAB COc1cccc(OCCNC(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)c1 223624027 GEYQFSSUSPJKKK-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)N(C)Cc2ccc3c(c2)OCCO3)ccc1OC 223880969 OVFZMKLMIKUKTD-UHFFFAOYSA-N 420.487 2.037 0 40 HEAB CC(C)NC(=O)c1ccccc1NC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O 223886995 SQLRNJVRKUKDHM-SFHVURJKSA-N 403.504 2.396 0 40 HEAB CC(=O)N1CCN(C(=O)[C@@H]2[C@@H]3CC[C@]4(CC(=O)c5cc(Cl)ccc5O4)[C@H]32)CC1 247904494 BXWWWXURMTUKLA-HUMBJQDLSA-N 402.878 2.391 0 40 HEAB CNc1nc([C@@H]2CCN(C(C)=O)C2)nc2c1CN(C(=O)c1cccc(C)c1OC)CC2 257205805 BAPZWYPTXNDFAP-MRXNPFEDSA-N 423.517 2.370 0 40 HEAB CN1CCC(N(C)CC(=O)N2CCCC[C@H]2CCNC(=O)c2ccccc2)CC1 257326092 WVTKUIXAHCYOQW-NRFANRHFSA-N 400.567 2.214 0 40 HEAB Cc1ccc(C(=O)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1-n1cccc1 257343742 ZUFPBXJXEINMHS-UHFFFAOYSA-N 418.496 2.308 0 40 HEAB CC[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccccc1)S(C)(=O)=O 260897677 JWIAVELJVKOGPR-IRXDYDNUSA-N 404.488 2.187 0 40 HEAB Cn1cnc([C@H]2C[C@]3(CCCN(CC4CC4)C3=O)CN2C(=O)Cc2ccccn2)c1 1565544724 OTTPUODNRVIYHN-NFBKMPQASA-N 407.518 2.350 0 40 HEAB Cc1cc2n(n1)C1(CCN(Cc3ccn(C)n3)CC1)CC(=O)N2Cc1ccncc1 1772596578 VQPKEHDQDIFOOF-UHFFFAOYSA-N 405.506 2.248 0 40 HEAB CN(C)c1nc(N(C)C)nc(N(C#N)C(=O)COc2ccc(Cl)cc2Cl)n1 857313 IFPYZPXYJHKOBD-UHFFFAOYSA-N 410.265 2.203 0 40 HEAB COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccccc1C(F)(F)F 1105682 ZLXFBUWTQOHVBL-ZDUSSCGKSA-N 409.364 2.107 0 40 HEAB Cc1cc(=O)n(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)c(C)c1C(=O)O 1580219 OAFQBRCHNLWTBE-UHFFFAOYSA-N 405.457 2.410 0 40 HEAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C)CC(=O)N32)c(OC)c1 2096664 LTOKCVCKJPYEAG-AVRDEDQJSA-N 405.454 2.500 0 40 HEAB biogenic CCOC(=O)C1=C(COC(=O)c2c(C)noc2C)NC(=O)N[C@H]1c1cccs1 6083168 UZHKOTXOVBTFTI-HNNXBMFYSA-N 405.432 2.381 0 40 HEAB CC(C)CN(C(=O)CSc1nnc(-c2ccccc2)n1C)[C@@H]1CCS(=O)(=O)C1 6140297 AMMKDVZJOQERRA-MRXNPFEDSA-N 422.576 2.246 0 40 HEAB COc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c1OC 6928399 ZRQIIEHSDHHQQV-UHFFFAOYSA-N 418.515 2.467 0 40 HEAB O=S(=O)(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc(Cl)c1 7054007 FKXMCAQATRQPBS-UHFFFAOYSA-N 416.908 2.162 0 40 HEAB O=C(CSc1nnnn1Cc1ccccc1)Nc1ccc(N2CCOCC2)cc1 8165931 ANEPZRNUIFQPBT-UHFFFAOYSA-N 410.503 2.289 0 40 HEAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)N2CCC2)cc1 8749123 HYDIBFDUOVTOAM-INIZCTEOSA-N 400.504 2.345 0 40 HEAB COc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)cc1 9243560 CAHPPIYCMOXQEX-UHFFFAOYSA-N 421.432 2.244 0 40 HEAB CCNc1nc(S[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2ccccc12 10421531 CCSHYIXGNWSJBU-QWHCGFSZSA-N 408.549 2.188 0 40 HEAB Cc1ccc(C2=NN(CC(=O)NCCN(C)C)C(=O)c3cc4ccccc4n3C2)cc1 12117977 DYXQWPGCOZJANT-UHFFFAOYSA-N 417.513 2.488 0 40 HEAB Cc1ccc(-c2nnn(CC(=O)Nc3ccc(N4CCN(C)CC4)c(C)c3)n2)cc1 12545904 FEUGVLSSOCGOSR-UHFFFAOYSA-N 405.506 2.347 0 40 HEAB CN(C)S(=O)(=O)c1ccc(OCCn2cnc3ccc(Cl)cc3c2=O)cc1 12925000 WCFAUUKZIUOVLN-UHFFFAOYSA-N 407.879 2.379 0 40 HEAB O=C(CN1CCN(c2ccccc2F)CC1)NCC(=O)Nc1ccc(F)c(F)c1F 13039297 MOGLVKIRTUWYAN-UHFFFAOYSA-N 424.398 2.120 0 40 HEAB CC(C)c1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)NCC(F)(F)F)CC2)cc1 13063508 PMOVGRCSQCGAQV-AWEZNQCLSA-N 421.485 2.183 0 40 HEAB O=C(CSc1nnnn1C1CCCC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13406829 PIMDCYWTOVJMAH-INIZCTEOSA-N 414.491 2.174 0 40 HEAB Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)NC1CCCC1 13955956 QKDPFMZIQVPNJO-UHFFFAOYSA-N 405.499 2.078 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)ccc1OC 16308734 OECAXYNOQXRZCB-INIZCTEOSA-N 414.487 2.457 0 40 HEAB COc1ccc(NC(=O)[C@@H](CCSC)NS(=O)(=O)c2ccc(C)cc2)cn1 17297096 FAEWDDFGDBJWBY-MRXNPFEDSA-N 409.533 2.437 0 40 HEAB COc1cccc(CC(=O)N2CCN(Cc3cc(-c4cccnc4)nn3C)CC2)c1 19289022 XBCJDFRAFCVSIJ-UHFFFAOYSA-N 405.502 2.378 0 40 HEAB O=C(Cn1cccc(C(=O)Nc2cccc(-n3cccn3)c2)c1=O)NC1CCCC1 19750053 MDWPRDMWECOZLX-UHFFFAOYSA-N 405.458 2.345 0 40 HEAB CCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(OC)c(OC)c2)cc1 20019723 WSWYZBSJERWJGD-UHFFFAOYSA-N 422.503 2.087 0 40 HEAB O=C(O)CCC(=O)N(CCc1ccccc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O 20458831 AYIFVSYFSZZSMS-SFHVURJKSA-N 412.417 2.394 0 40 HEAB CCN1CCN(CN2C(=O)[C@](O)(CC(=O)c3ccc(C)cc3)c3ccccc32)CC1 20546574 GVNSTRXOIHTTJR-DEOSSOPVSA-N 407.514 2.397 0 40 HEAB CC(C)(C)N1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 20565851 FSDWEORXXPPLQB-UAKAABGRSA-N 419.481 2.154 0 40 HEAB Cc1cc(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)on1 22245890 SBDZALODMIWPME-UHFFFAOYSA-N 400.298 2.252 0 40 HEAB Cc1nccn1-c1ccccc1CNC(=O)CN(c1cccc(F)c1)S(C)(=O)=O 22533601 NPDZAMDWNZEMOB-UHFFFAOYSA-N 416.478 2.402 0 40 HEAB CN1CCN([C@H](CNC(=O)C(=O)NCc2ccccc2Cl)c2ccsc2)CC1 22766371 MBUKTGCRSUEHSS-GOSISDBHSA-N 420.966 2.123 0 40 HEAB COc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCC(O)CC2)cc1OC 23157083 NCTQIXGQTVJHEG-MRXNPFEDSA-N 404.492 2.368 0 40 HEAB O=C(CCNS(=O)(=O)/C=C/c1ccccc1)N1CCN(Cc2cccs2)CC1 23737234 VETXDYHYYVPJFO-CXUHLZMHSA-N 419.572 2.373 0 40 HEAB O=C(Cn1nc(-c2ccccc2)oc1=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 23805186 DTGOPVHTYOCWKH-UHFFFAOYSA-N 419.441 2.010 0 40 HEAB O=C(Nc1ccc(-n2cncn2)cc1)c1ccc(F)c(S(=O)(=O)NC2CC2)c1 24976404 FYAHOWCZURFPQZ-UHFFFAOYSA-N 401.423 2.099 0 40 HEAB O=C(Cn1cc(Br)ccc1=O)NC1CCN(CCc2ccccc2)CC1 27937411 ZMJZVYRBSMOKEI-UHFFFAOYSA-N 418.335 2.434 0 40 HEAB CC1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CC1 34857704 CQZQSTDCYAGZJG-UHFFFAOYSA-N 419.591 2.130 0 40 HEAB O=C1CN(CCc2cccs2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 35595103 WOHCGKFHOZKXDO-IRXDYDNUSA-N 410.948 2.458 0 40 HEAB Cn1cc([C@@H](C(=O)O)N2CCN(Cc3ccncc3)CC2)c2ccc(C(=O)O)cc21 36358298 KQVRIBUYBWACAS-FQEVSTJZSA-N 408.458 2.215 0 40 HEAB CC(=O)N1CCN(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)CC1 36383915 VMODNWPWXSKAHM-UHFFFAOYSA-N 415.515 2.217 0 40 HEAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)cc1OC 38756928 MDKPFYRRCFELTI-ZDUSSCGKSA-N 410.467 2.486 0 40 HEAB Cc1csc(=O)n1CCC(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1 40134200 WTLYZDXCMFXZNR-UHFFFAOYSA-N 409.471 2.105 0 40 HEAB C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc3c(c2)OCCCO3)[C@H]2CNC(=O)[C@H]12 40152670 OOYHGKKDXDHNCI-ASUYLVSUSA-N 414.483 2.275 0 40 HEAB CC(C)c1ccc2cc(C(=O)N3CCN(S(=O)(=O)N4CCCC4)CC3)[nH]c2c1 45353050 GWNIWPXSTVXNSX-UHFFFAOYSA-N 404.536 2.390 0 40 HEAB O=C(Cn1ncc(SCC(=O)NC2CC2)c(Cl)c1=O)Nc1cccc(F)c1 49401137 MSZYGFUUUPBXGO-UHFFFAOYSA-N 410.858 2.045 0 40 HEAB Cc1noc(-c2csc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)c2)c1C 49547930 HNADXWNOKOKLEB-UHFFFAOYSA-N 413.502 2.468 0 40 HEAB O=C(NCC(=O)N1CCN(c2ccccc2)CC1)Nc1ccc(N2CCCC2=O)cc1 65625252 CTQQIPAHIYZMAD-UHFFFAOYSA-N 421.501 2.284 0 40 HEAB CCCN(CCC)C(=O)CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1 67225620 CZDFHHSCSZDEQT-UHFFFAOYSA-N 402.524 2.295 0 40 HEAB C[C@H]1CN(C(=O)c2ccc(CNC(=O)NCCN3CCCCC3)cc2)C[C@H](C)O1 72036966 WYYAFKUQFHKHMB-ROUUACIJSA-N 402.539 2.221 0 40 HEAB CC(C)(CO)NC(=O)c1ccc(-c2nc(N3CCOCC3)nc3c2CCCC3)cc1 72373401 WDEPJIZTSZYEDF-UHFFFAOYSA-N 410.518 2.360 0 40 HEAB Cc1cc(S(=O)(=O)N2CCO[C@H](c3n[nH]cc3-c3ccnc(N)c3)C2)ccc1F 72391973 IVJDNYNIDFSZOC-KRWDZBQOSA-N 417.466 2.264 0 40 HEAB CCOC(=O)c1cccc(NC(=O)c2c(C)cc(=O)n(CC(=O)NC(C)C)c2C)c1 78964489 IJANRXPYBFFECG-UHFFFAOYSA-N 413.474 2.419 0 40 HEAB CN(CCCNS(=O)(=O)CCc1ccccc1)S(=O)(=O)CCc1ccccc1 79048783 DSDCXEMTTBTARN-UHFFFAOYSA-N 424.588 2.043 0 40 HEAB Cc1noc(C)c1CNC(=O)CCN1C(=O)c2ccc(Br)cc2C1=O 84023445 LDZBSYZOOXSNMG-UHFFFAOYSA-N 406.236 2.356 0 40 HEAB O=C(Nc1ccc(CN2CCOCC2)cn1)[C@H]1CC(=O)N(C2CCCCCC2)C1 89794222 SRYAWBNLKGMUEM-SFHVURJKSA-N 400.523 2.424 0 40 HEAB CC(C)C[C@H](NC(=O)c1ccn(-c2cccc(Cl)c2)n1)C(=O)NCCN(C)C 95444083 DYWGECWPNFHARE-SFHVURJKSA-N 405.930 2.348 0 40 HEAB O=C(Nc1cccnc1)[C@H]1CN(S(=O)(=O)c2ccccc2)CC12CCOCC2 96241003 QDUGPONQMSVCGV-GOSISDBHSA-N 401.488 2.138 0 40 HEAB COc1cccc(N(CC(=O)NCCOc2cccc(C)c2C)S(C)(=O)=O)c1 223910481 HGRCPLJOZLRSOW-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB CCOc1ccc(N([C@@H](C)C(=O)Nc2nnc(SC)s2)S(C)(=O)=O)cc1 224078614 FOHVLWXXVHCQAU-JTQLQIEISA-N 416.550 2.452 0 40 HEAB Cc1cccc(OCCNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)c1 224187135 BGVLOHAXGUBFKP-UHFFFAOYSA-N 419.547 2.420 0 40 HEAB Cc1ccccc1OCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 225132679 VSOPDLCJALVEEK-UHFFFAOYSA-N 418.500 2.456 0 40 HEAB Cc1cc(CN2CCC[C@@]3(CN(Cc4ccc(O)nc4)CC(F)(F)C3)C2=O)n(C)n1 306142411 WYVMSMNYEQDVFW-HXUWFJFHSA-N 419.476 2.479 0 40 HEAB O=C(NCc1ccccc1)c1nnc2n1C[C@H]1CN(C(=O)c3ccc(F)cc3)C[C@@H]1C2 306142589 XDWCRSFHHRNSQB-ZWKOTPCHSA-N 419.460 2.292 0 40 HEAB COc1ccc(CNC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 408556844 DUVQZKLIPIGXMB-LBPRGKRZSA-N 412.895 2.340 0 40 HEAB CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)O)c(Br)c2)C1=O 409243728 ZWQLKTMFQJUBAF-BJMVGYQFSA-N 403.616 2.479 0 40 HEAB O=C(NC[C@@H]1CCCN2CCCC[C@H]12)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 524732196 HFEUUKNMDASJHA-JENIJYKNSA-N 413.518 2.191 0 40 HEAB biogenic Cc1ccc(NC(=O)Cn2cc(C(N)=O)c3ccccc32)cc1C(=O)N1CCOCC1 574859822 WAYIUOWMLZWGFK-UHFFFAOYSA-N 420.469 2.160 0 40 HEAB Cc1ccc(S(=O)(=O)N2Cc3ccnn3[C@@H](CNC(=O)c3ccccc3)C2)cc1 575406317 NLRVVECVDVQHLL-IBGZPJMESA-N 410.499 2.367 0 40 HEAB Cn1nnc2c1[C@H](COCCN1CCCC1)CN(C(=O)/C=C/c1cccs1)C2 585110807 JCZPBBOQSVCUBL-MOEXGYKKSA-N 401.536 2.128 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)[C@H](C)n1nc(C(F)(F)F)ccc1=O)CC2 1888864239 XLJGCTCRTWFOPH-NSHDSACASA-N 411.380 2.425 0 40 HEAB CN(C)[C@@H](CNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 3408080 QPACDHJSPZUZEA-SFHVURJKSA-N 409.939 2.380 0 40 HEAB CCOC(=O)[C@H]1[C@@H](c2cccc(Br)c2)NC(=O)N[C@]1(O)C(F)(F)F 4387383 SBSIPQLIMBEUSG-GIPNMCIBSA-N 411.174 2.233 0 40 HEAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)cc1 5985520 WQKJLBSLXSYHLN-SFHVURJKSA-N 420.487 2.170 0 40 HEAB CCOC(=O)C1=C(CSc2nnc(-c3ccc(OC)cc3)o2)NC(=O)N[C@H]1C 6589762 ZDVDQMAKOFVWSL-JTQLQIEISA-N 404.448 2.356 0 40 HEAB COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCc3cccnc3)cc2)cc1 6744991 JIRLMLNIPHXLAV-UHFFFAOYSA-N 411.483 2.499 0 40 HEAB COc1ccccc1C(=O)Nc1nnc(SCC(=O)NC[C@H]2CCCO2)s1 7386907 RYFJKLYMWZUTDQ-LLVKDONJSA-N 408.505 2.186 0 40 HEAB COc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(C)=O)cc1O 7428376 BOIZNAWNIBWTFY-KRWDZBQOSA-N 403.460 2.470 0 40 HEAB CCCCN(C(=O)Cc1ccccc1OC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 7724658 SPBCTVHXAOMBOW-UHFFFAOYSA-N 402.495 2.159 0 40 HEAB CS(=O)(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1 7989476 RPLNVBYDJXCAAU-UHFFFAOYSA-N 408.501 2.127 0 40 HEAB Cn1c(=O)c2c(-c3ccc(Br)cc3)n(C(C)(C)CO)cc2n(C)c1=O 8557591 ACYDGTBPIGDVIV-UHFFFAOYSA-N 406.280 2.196 0 40 HEAB CC[C@]1(C)NC(=O)N(NC(=O)CN2CCCCC[C@@H]2c2ccc(OC)cc2)C1=O 8729204 XLPSUYCEWKLVBZ-UTKZUKDTSA-N 402.495 2.364 0 40 HEAB COCCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 9699497 SZUUYBFDNRZLKR-IBGZPJMESA-N 404.488 2.104 0 40 HEAB COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@H](c2ccc(OC)cc2)n2nnnc2N1 10232276 JFFJEPYKIJDBHM-SFHVURJKSA-N 421.413 2.015 0 40 HEAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)N(C)Cc1ccccc1 11904720 SDMUSMOVGZWNAJ-UHFFFAOYSA-N 422.528 2.191 0 40 HEAB Cc1ncc(-c2ccccn2)c(CCNC(=O)Cc2ccc(S(C)(=O)=O)cc2)n1 12234576 DQFHOTUCUSJTFX-UHFFFAOYSA-N 410.499 2.152 0 40 HEAB Cn1c(=O)oc2cc(S(=O)(=O)NCC3(c4ccccc4)CCOCC3)ccc21 12239648 RZKQHSURCWJKHV-UHFFFAOYSA-N 402.472 2.158 0 40 HEAB O=C(c1cc(Br)ccc1-n1cnnn1)N1CCN(c2ccccc2)CC1 12325177 ZPNCOEYWFOZZHY-UHFFFAOYSA-N 413.279 2.387 0 40 HEAB COCC(=O)N1CCN(c2nc3sc4c(c3c(=O)n2CC(C)C)CCCC4)CC1 12390244 DLVHCLAYPNIVGE-UHFFFAOYSA-N 418.563 2.288 0 40 HEAB O=C(Nc1cc(Cl)ccc1Cl)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 12774671 RRKROIJHPUWHCR-JTQLQIEISA-N 404.275 2.097 0 40 HEAB CC[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(c1ccc(F)cc1)S(C)(=O)=O 13715707 GNEINBORTIHQLD-INIZCTEOSA-N 408.451 2.415 0 40 HEAB O=S1(=O)CC[C@H](Cc2nnc(SC[C@@H]3CN(Cc4ccccc4)CCO3)o2)C1 14200796 AAWQWFCPUUHAOD-SJORKVTESA-N 423.560 2.040 0 40 HEAB Cc1cnc(C(=O)N2CCO[C@H](c3c(C(=O)N(C)C)sc4ncccc34)C2)cn1 19702708 WZMTXIMLTOYKKF-HNNXBMFYSA-N 411.487 2.310 0 40 HEAB CCCS(=O)(=O)NC[C@@H](c1cccnc1)S(=O)(=O)c1ccc(F)c(C)c1 19797338 MUBDMZGEFSJQHX-KRWDZBQOSA-N 400.497 2.374 0 40 HEAB COC(=O)c1ccccc1NC(=O)C1=CC(c2ccc(F)cc2)=NS(=O)(=O)N1C 20219969 WIGXWOQRUBWCPO-UHFFFAOYSA-N 417.418 2.114 0 40 HEAB Cc1cccc(C(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1 24748059 ZYOMXTMTBJCXKV-UHFFFAOYSA-N 407.474 2.173 0 40 HEAB COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)Cc1ccccc1F 30847477 FIDJOCKRZCEXAN-UHFFFAOYSA-N 416.496 2.463 0 40 HEAB COc1ccc2nc3c(cc2c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@@H]1CCCCN31 35375741 XRWMSFDKZVJGJS-KRWDZBQOSA-N 408.458 2.195 0 40 HEAB Cc1cc(C)cc(OCCC(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)c1 36393062 HSXTXSAYNIUCJS-UHFFFAOYSA-N 423.579 2.337 0 40 HEAB CCOC(=O)c1nnsc1NCCCCNc1snnc1C(=O)OCC 36489958 HDQKFAGGNGXKDB-UHFFFAOYSA-N 400.486 2.047 0 40 HEAB O=C(NCC1CCN(Cc2ccsc2)CC1)C(=O)Nc1ccc2c(c1)OCO2 43940982 IBWSRSQAJWEZCL-UHFFFAOYSA-N 401.488 2.444 0 40 HEAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)NC1CCCC1 57426729 IWEZOBFNHBGDRW-UHFFFAOYSA-N 401.463 2.471 0 40 HEAB C[C@@H](NC(=O)c1ccc(Br)s1)C(=O)NCc1ncc(Cl)n1C 58328399 JTHRVKZXOGGHKX-SSDOTTSWSA-N 405.705 2.332 0 40 HEAB O=C(NCc1ccccc1Cl)C(=O)NCC1CCN(C(=O)c2ccncc2)CC1 70893551 XZCANTQYNBMSDT-UHFFFAOYSA-N 414.893 2.020 0 40 HEAB Cc1cc(-c2cnc(N)nc2)cc([C@H]2CCN(C(=O)c3c(C)cc(C)n(C)c3=O)C2)n1 72374689 QRUPITPVLUSHLL-INIZCTEOSA-N 418.501 2.374 0 40 HEAB CN1CC(=O)N(c2cccc(F)c2)C[C@]12CCN(S(=O)(=O)Cc1ccccc1)C2 96237985 QBDWVXSMXFBYHH-OAQYLSRUSA-N 417.506 2.079 0 40 HEAB CC(C)n1cnc([C@@H]2CN(S(C)(=O)=O)c3ccc(C(=O)N4CCCC4)cc32)n1 96267804 FARYHSVJLSQZOP-MRXNPFEDSA-N 403.508 2.007 0 40 HEAB CS(=O)(=O)[C@@](Br)(I)[C@@H](O)c1ccccc1F 96521014 FAHOSKHSKFKBOU-IUCAKERBSA-N 423.041 2.387 0 40 HEAB COc1ccc(N(CC(=O)Nc2nnc(SC(C)C)s2)S(C)(=O)=O)cc1 223359558 PLDZKOIOQXHRMR-UHFFFAOYSA-N 416.550 2.452 0 40 HEAB CC(C)[C@@H](C)NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 225195555 KZMBMYIIGSCTSV-LLVKDONJSA-N 424.304 2.218 0 40 HEAB COc1ccc(CN(C)C(=O)CN(C)S(=O)(=O)c2cc(F)ccc2OC)cc1 226068571 GZGYYWPUNCZFNP-UHFFFAOYSA-N 410.467 2.122 0 40 HEAB CC(=O)N[C@@]12CN(C(C)=O)CC[C@@H]1[C@@H](c1ccccc1)N(C(=O)c1cccnc1)C2 257291026 QFGVRQLLVUVPIS-MQSCRBSSSA-N 406.486 2.022 0 40 HEAB Cc1ccc2[nH]c(C(=O)O)c(CN3CCC[C@]4(CC3)Cc3c(N)nc(N)nc3O4)c2c1 257302862 SESKNQRIMDCZLY-QFIPXVFZSA-N 422.489 2.489 0 40 HEAB O=C(NCC1CC1)[C@@]12CCCN(Cc3nccs3)C[C@H]1CN(c1ncccn1)C2 306127397 FXWCJYJWJLAOEL-LAUBAEHRSA-N 412.563 2.178 0 40 HEAB COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)CCC4=O)cc3)CC2=O)c1 408639997 HUCRMENGWHVLNZ-CQSZACIVSA-N 408.410 2.307 0 40 HEAB Cn1ccc2ccn(CCNS(=O)(=O)c3ccccc3Br)c(=O)c21 575615759 FXYOOJYBUFDCGK-UHFFFAOYSA-N 410.293 2.081 0 40 HEAB CCn1c(C)nc2cc(C(=O)NC[C@]3(O)CCCN(c4cc(C)ncn4)C3)ccc21 2037880063 UCUOIZMURSNEIR-JOCHJYFZSA-N 408.506 2.224 0 40 HEAB COc1cccc(-n2nnnc2SCC(=O)Nc2ccc(OC)cc2OC)c1 783272 FQLPSNLIFFCIJR-UHFFFAOYSA-N 401.448 2.419 0 40 HEAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)C1=O 4787369 PXGNCGAMJMKQIX-GAJHUEQPSA-N 421.453 2.376 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 4904470 ZRLFQRSPCBEDNX-AWEZNQCLSA-N 408.501 2.194 0 40 HEAB aggregator COc1ccc(CNC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1 5090468 QFYCDCNLHODOAJ-UHFFFAOYSA-N 413.499 2.173 0 40 HEAB COc1ccc(C(=O)OCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)cc1 5115680 PLHJMPQWUDYOLI-QGZVFWFLSA-N 409.504 2.200 0 40 HEAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Cl)cc1 5294864 WDEPIMKITRTCJF-UHFFFAOYSA-N 410.879 2.378 0 40 HEAB Cc1c(CC(=O)N2CCC(C(N)=O)CC2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 6624086 SGDHTWKYLSFXJX-UHFFFAOYSA-N 412.486 2.471 0 40 HEAB biogenic O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 6651740 NLROXWHHYHYEFX-UHFFFAOYSA-N 416.441 2.454 0 40 HEAB O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)Nc1ccc(Cl)cc1 9001044 APVMOVIYDRQOKV-UHFFFAOYSA-N 421.844 2.294 0 40 HEAB CCOC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 9423762 ICMXUVBGJQXXTL-OLZOCXBDSA-N 422.450 2.343 0 40 HEAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)OCc1cn2cc(Cl)ccc2n1 9548661 HKHJBEBWLOHIKK-UHFFFAOYSA-N 418.862 2.160 0 40 HEAB COc1ccc(-c2nnc(O)c3c2[C@@H](c2cccc(O)c2)n2nnnc2N3)cc1OC 10297341 RJCOBXKWZPBMTN-GOSISDBHSA-N 419.401 2.253 0 40 HEAB COC(=O)CSc1nn2c(=O)c3c(nc2s1)CCN(CCc1ccccc1)C3 15414143 SMFNDVXKKAEXTL-UHFFFAOYSA-N 416.528 2.017 0 40 HEAB CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N=C2O)CC1 16732714 ORTAJWXZGPNZNI-KAMYIIQDSA-N 415.544 2.474 0 40 HEAB Cc1ccc(NC(=O)[C@@H](C)OC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1F 17042030 FCMXMZKYRAIUPK-CYBMUJFWSA-N 405.426 2.259 0 40 HEAB CCOc1ccc(Nc2nc(N)nc(CSC(=S)N3CCOCC3)n2)cc1 18202283 IDLNJBWGWCBVOA-UHFFFAOYSA-N 406.537 2.446 0 40 HEAB C[C@H](OC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)Nc1sccc1C(N)=O 18524136 KBBDNQFIFAKISJ-LBPRGKRZSA-N 415.471 2.153 0 40 HEAB COCCC(=O)N1CCCC[C@H]1c1nc(O)c2c(n1)CN(Cc1ccncc1)CC2 19593167 MFBKLTCZPKXNSH-IBGZPJMESA-N 411.506 2.226 0 40 HEAB CNc1nc([C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)nc2c1CCN(C)C2 19708627 CLZHUCYMQCHEHR-KRWDZBQOSA-N 405.499 2.171 0 40 HEAB COCCNC(=O)c1cc([C@@H]2CN(C(=O)c3ccccn3)CCO2)nc2ccccc12 19754070 GGVGGNNAVDTQIV-NRFANRHFSA-N 420.469 2.220 0 40 HEAB O=C(NCCc1ccc(Cl)cc1)C(=O)Nc1cccc(N2CCCS2(=O)=O)c1 20744276 ADPJTYHMVMTFGA-UHFFFAOYSA-N 421.906 2.177 0 40 HEAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@H](c1cccs1)N1CCOCC1 23106708 BTAHKVAUPCDQBX-MRXNPFEDSA-N 407.923 2.207 0 40 HEAB CCn1c(=O)c(C)nc2cc(C(=O)Nc3ccccc3NS(C)(=O)=O)ccc21 24891371 NWAYSPYJCSBSNM-UHFFFAOYSA-N 400.460 2.349 0 40 HEAB Cn1c(=O)c2ccccc2n2c(CN3CCC[C@H](C(=O)Nc4ccccc4)C3)nnc12 27571744 BLDFFOZCNUCNRG-INIZCTEOSA-N 416.485 2.432 0 40 HEAB COc1ccc(CN(C)C(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 30946197 JEBUGABKZSXZIE-LJQANCHMSA-N 404.488 2.189 0 40 HEAB CN1C(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2C1=O 32753840 WLCUYRCIKYJRRJ-UHFFFAOYSA-N 411.845 2.164 0 40 HEAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@@H]([C@@H](C)O)N[C@]12C(=O)Nc1ccccc12 35877469 QMLNGBPKBHKELV-KSWWWXSASA-N 415.877 2.494 0 40 HEAB O=C(CN1CCN(C(=O)CN2CCCCCCC2=O)CC1)Nc1ccccc1Cl 40119549 SUJJUZBVQSVWMW-UHFFFAOYSA-N 420.941 2.215 0 40 HEAB CC(=O)NC1=NN(C(C)=O)[C@@](Cn2c(=O)oc3ccccc32)(c2ccccc2)S1 40487568 BPMXDAFYGWNSKX-HXUWFJFHSA-N 410.455 2.450 0 40 HEAB CC[C@H](C)N(C(=O)CN1CCN(c2cccc(C)c2C)CC1)[C@@H]1CCS(=O)(=O)C1 57438579 OZUVGVCSGBWVPM-AZUAARDMSA-N 421.607 2.240 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCC[C@@H](c2nc[nH]n2)C1 72313782 MSHQBHHQDWGVPC-MRXNPFEDSA-N 417.535 2.308 0 40 HEAB CCN(CC)C(=O)N1CCC[C@H](C(=O)NC2CCN([C@@H]3CCCC[C@@H]3O)CC2)C1 95427346 MKXJLSLUFDCLST-SXLOBPIMSA-N 408.587 2.044 0 40 HEAB COc1ccc(-c2nn([C@H](C)C(=O)Nc3c(C)nn(C)c3C)c(=O)cc2OC)cc1 96100999 DXZYTMPIEJKSHL-CQSZACIVSA-N 411.462 2.478 0 40 HEAB COC(=O)Cn1/c(=N/C(=O)c2ccccc2C)sc2cc(S(C)(=O)=O)ccc21 100876554 UPKWQTPROQNTAC-VXPUYCOJSA-N 418.496 2.329 0 40 HEAB Cc1ccccc1OCC(=O)Nc1ccc(OCc2cc(=O)n3nc[nH]c3n2)cc1 102621569 ZAWJZCCPUOQQIL-UHFFFAOYSA-N 405.414 2.323 0 40 HEAB COc1cccc(OCCNC(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)c1 223702066 MJYJJMILZPKSEN-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB CNC(=O)Cc1c(C)nc([C@H]2CCN(C(=O)c3cccc(OC)c3OC)C2)nc1C 257267150 MGDSQLVZYWXYOQ-HNNXBMFYSA-N 412.490 2.029 0 40 HEAB Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCO[C@]2(CCCC[C@H]2N2CCCC2)C1 306128456 HAVWAOMBYRDTNU-CRAIPNDOSA-N 416.975 2.180 0 40 HEAB O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)c1ccccc1CCC(F)(F)F 533954464 JAJDVLXNKVTSSN-UHFFFAOYSA-N 410.396 2.489 0 40 HEAB Cc1ccc(OCC(=O)N2CCC3(CC2)CO[C@H](CN2CCC[C@H]2CO)C3)cc1 585104920 XGJRWUVEQBSTTK-FPOVZHCZSA-N 402.535 2.228 0 40 HEAB O=S(=O)(Cc1ccco1)[C@@H]1CCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 585146885 XIVQIKLAAMIRAK-MRXNPFEDSA-N 403.909 2.452 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(F)cc1 3489137 FXGJOIQWWSYMLK-GOSISDBHSA-N 408.451 2.311 0 40 HEAB O=C(CN1CC[C@H]2CCCC[C@@H]2C1)N1CCN(S(=O)(=O)c2ccccc2)CC1 6580026 YENCCWUXGFEIHT-RTBURBONSA-N 405.564 2.032 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCNC3=O)cc2)cc1C 6590815 SGNSJZJDVFJFJZ-UHFFFAOYSA-N 417.487 2.059 0 40 HEAB Cc1cc(C)n(-c2nnc(SCC(=O)N[C@@H](C)c3ccccc3Cl)n2N)n1 7530683 JBLUKIVQYVLRAF-LBPRGKRZSA-N 405.915 2.417 0 40 HEAB C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)C1=O 7738051 IXBYVNDQCQGJCB-QHCPKHFHSA-N 421.453 2.396 0 40 HEAB O=C(CNC(=O)C(=O)NCc1ccco1)N[C@@H](c1ccc(F)cc1)c1cccs1 8734325 BRVIMCUOXSMKHM-SFHVURJKSA-N 415.446 2.118 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCCOc2ccc(F)cc2)cc1 9963613 OSSDQSISKXDLKD-ZDUSSCGKSA-N 424.450 2.073 0 40 HEAB O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccc2c(c1)OCCO2 12565128 YEVBWWYMIVKMJB-UHFFFAOYSA-N 417.487 2.293 0 40 HEAB C=C1c2cc3c(cc2C[C@@H]2N1C(=O)[C@@H](C)N1C(=O)c4ccccc4[C@@]21O)OCCCO3 12888741 UXSPXGUJOHSEOX-PNPIFTBSSA-N 418.449 2.275 0 40 HEAB biogenic CNC(=O)C1CCN(C(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1 12978405 CIANJCPNVYCSIB-UHFFFAOYSA-N 405.454 2.081 0 40 HEAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnnn1Cc1cccs1)OCO2 13112646 GOYBQNUTRCTRGL-UHFFFAOYSA-N 417.472 2.445 0 40 HEAB CC(=O)c1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2CCN1CCOCC1 13627182 GIYSJVWCDHDRHA-UHFFFAOYSA-N 413.499 2.057 0 40 HEAB O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1C[C@H](O)COCc1ccccc1Cl 14182172 NJQUDVUETUZPBS-YCRPNKLZSA-N 416.861 2.447 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2cccc(NC(N)=O)c2)cc1 15097965 CECJZQWWNJBHHO-UHFFFAOYSA-N 404.492 2.138 0 40 HEAB CCC(C)(C)n1nnnc1[C@H](c1cc(OC)c(OC)c(OC)c1)N1CCN(C)CC1 19499525 BLTLGAOIOLKQAW-SFHVURJKSA-N 418.542 2.181 0 40 HEAB COc1ccc(CN2C[C@@H](c3cccc(F)c3)[C@@]3(COCCC(=O)N3)C2)cc1CO 19559382 JOGXLXODKRIYQX-REWPJTCUSA-N 414.477 2.201 0 40 HEAB COC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@@H]1c1ccco1 19818131 QLLGLNLVCGJYEC-DLBZAZTESA-N 416.865 2.071 0 40 HEAB O=C(Nc1nc[nH]n1)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1 23141589 JODWDNWCGDMGNN-UHFFFAOYSA-N 418.523 2.222 0 40 HEAB Cc1[nH]c(=O)[nH]c(=O)c1CSc1nnc([C@H](NC(=O)OC(C)(C)C)C(C)C)o1 27407298 PDUDBKAQMNRNBT-LLVKDONJSA-N 411.484 2.269 0 40 HEAB O=C(NCCCc1nc2ccccc2[nH]1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 28940969 FSVUDVOMUUVMCJ-OAHLLOKOSA-N 420.469 2.436 0 40 HEAB Cc1cccc(N2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccccc3)CC2)c1C 30776256 NQEXLQKUUQFZJV-SFHVURJKSA-N 401.532 2.319 0 40 HEAB Cc1ccc(NC(=O)CSc2nc3cc(S(N)(=O)=O)ccc3n2C)cc1F 32946576 WQZVQGNRSBQWCG-UHFFFAOYSA-N 408.480 2.399 0 40 HEAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(C[C@@H]2CCCO2)CC1)c1ccccc1 32987915 WVHCVSZRPIYTQO-GOTSBHOMSA-N 421.541 2.351 0 40 HEAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(C[C@@H]2CCCO2)CC1)c1ccccc1 32987916 WVHCVSZRPIYTQO-XZOQPEGZSA-N 421.541 2.351 0 40 HEAB NC(=O)C1CCN(C[C@@H](O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CC1 35686228 JJHZQWHSXGIYKA-GOSISDBHSA-N 422.481 2.397 0 40 HEAB biogenic CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2NCCCc2ccccc2)cc1 36595018 ZMJJQDBGMGDZKS-LEWJYISDSA-N 421.584 2.411 0 40 HEAB CCCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)C1 40131877 SMBHDZDSFYHDJB-AEFFLSMTSA-N 422.526 2.217 0 40 HEAB COc1ccc(N2C(=O)CN(Cc3ccccc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl 63389467 NMNLXHXISSGKEQ-MSOLQXFVSA-N 420.918 2.363 0 40 HEAB CN1CCCN(c2ccc(CNC(=O)Nc3ccccc3-n3cncn3)cn2)CC1 69592418 JNUZTRVGADQIOD-UHFFFAOYSA-N 406.494 2.126 0 40 HEAB COc1cc2c(=O)n(C(C)C)c(=O)n(CC(=O)NCc3ccccc3)c2cc1OC 71283537 RYMMIENVWHCJLV-UHFFFAOYSA-N 411.458 2.078 0 40 HEAB CCN1CCC(N2CCO[C@]3(COCCN(C(=O)c4ccccc4C)C3)C2)CC1 72133425 OMLVYMOJVALPQV-HSZRJFAPSA-N 401.551 2.023 0 40 HEAB O=C1N[C@@H](CC(=O)N2CCC[C@H](c3n[nH]cc3C(=O)N3CCCC3)C2)c2ccccc21 72344745 OIZSZVVWJJMEGI-KXBFYZLASA-N 421.501 2.227 0 40 HEAB Cc1cc(S(=O)(=O)Nc2ccc(-n3nnn(C)c3=O)cc2)c(Cl)cc1Cl 77100113 HJABRXQHAAXZEW-UHFFFAOYSA-N 414.274 2.382 0 40 HEAB CN(CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)[C@@H](CCO)c1ccccc1 78947742 IUALBJSYERBZKF-SFTDATJTSA-N 416.543 2.262 0 40 HEAB COc1cn(CC(=O)NCCC2=CCCCC2)c(CN2CCSCC2)cc1=O 95478008 PULKCUYAJFTSKG-UHFFFAOYSA-N 405.564 2.412 0 40 HEAB CC(C)Oc1ccc(C(=O)NC[C@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)cn1 95981122 RFKNQAHHZWLHNU-PMACEKPBSA-N 408.502 2.198 0 40 HEAB CN1CC[C@@]2(CN(c3ncccn3)CC23CCN(C(=O)c2ccsc2)CC3)C1=O 96036365 LPZAIQIPKYSLAA-OAQYLSRUSA-N 411.531 2.129 0 40 HEAB CCN1C[C@]2(CC1=O)CN(C(=O)Nc1ccccc1)CCN(C(=O)NC(C)C)C2 96143509 WGVZHURUXDWHJW-NRFANRHFSA-N 401.511 2.193 0 40 HEAB COc1ccccc1N(CC(=O)NCCOc1ccc(Cl)cc1)S(C)(=O)=O 223820637 IPXQRKDVYTVPLB-UHFFFAOYSA-N 412.895 2.310 0 40 HEAB Cc1ccc(C)c(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3ccc(C)cc3O2)c1 224026087 AODIORJYSCDCMG-HXUWFJFHSA-N 418.515 2.334 0 40 HEAB Cc1ccc(C(=O)NCCn2c(=O)c3ccccc3n(C)c2=O)cc1Br 226795553 SINNLMCWEDDWFC-UHFFFAOYSA-N 416.275 2.201 0 40 HEAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@@H]2c2ccc(CNC(C)=O)cc2)cc1 257261023 LFLMWHWCPKWNEF-DHIUTWEWSA-N 409.530 2.335 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCOCC1)C1CCCCC1 408636928 WEUMSDBREHFBDZ-UHFFFAOYSA-N 410.536 2.186 0 40 HEAB C[C@H](NC[C@@H](O)CS(=O)(=O)c1cccs1)[C@@H]1CCN(Cc2ccccc2)C1 508718113 IPHDRQAKTRDWMB-QXAKKESOSA-N 408.589 2.383 0 40 HEAB Cn1c(C(F)(F)F)nn(C2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c1=O 575616266 YSNCLDPZZULDIS-UHFFFAOYSA-N 418.803 2.497 0 40 HEAB O=C(Cc1ccccc1)N1CC[C@@H](O)[C@](O)(CNCCc2ccccc2Cl)C1 585286936 YCJQATHNSZKPKH-IRLDBZIGSA-N 402.922 2.039 0 40 HEAB C[C@@H]1Cc2ccccc2N1C1CCN(C(=O)C2CCC3(CC2)NC(=O)NC3=O)CC1 596962532 SWSQLJPEEMWLFH-HJUABHRKSA-N 410.518 2.197 0 40 HEAB O=C(c1cc(O)nc2cc(F)ccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1 606757077 CEHJYHHKDDKGHL-UHFFFAOYSA-N 415.446 2.226 0 40 HEAB COCc1nnc(NC(=O)CC2(N3Cc4ccccc4C3=O)CCOCC2)s1 1548348328 LLTGILRUAWMHGG-UHFFFAOYSA-N 402.476 2.218 0 40 HEAB CN(c1ncccc1C(F)(F)F)[C@H]1CCCN(S(=O)(=O)c2cn(C)cn2)C1 1889175173 ISHXTSBSXFWQFQ-LBPRGKRZSA-N 403.430 2.123 0 40 HEAB COCC(=O)N1CCN(Cc2ccc3[nH]ccc3c2)C[C@@](O)(COc2ccccc2)C1 2037926499 WFOGPYHZSMLANY-DEOSSOPVSA-N 423.513 2.269 0 40 HEAB CC(=O)N1CC[C@H]2CC[C@@H](CN(CC3CC3)Cc3ccccc31)N2S(C)(=O)=O 2037949730 WEVCMZFPXIARTE-UXHICEINSA-N 405.564 2.448 0 40 HEAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 1458672 HVESMRVSHBWITQ-DPWKNNTCSA-N 424.478 2.318 0 40 HEAB O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)NC1CCCCC1 3285802 HQWOCAARWHVCHI-UHFFFAOYSA-N 420.487 2.364 0 40 HEAB aggregator Cc1ccc(CN2CCn3c2nc2c3c(=O)n(Cc3ccccc3)c(=O)n2C)cc1 4251454 OCVQWFPNXPEPQA-UHFFFAOYSA-N 401.470 2.274 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCOC)CC2)cc1Cl 4488422 YNNOTPOOFLCFLG-UHFFFAOYSA-N 418.943 2.292 0 40 HEAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(OC)c(OC)c2)cc1 4778025 FWCHBYMBQFVRSP-UHFFFAOYSA-N 408.476 2.410 0 40 HEAB Cc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)cc1F 6392467 ZGZIGNULBMQJDK-NRFANRHFSA-N 413.405 2.311 0 40 HEAB Cc1cc(OCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)c2c(C)cc(=O)oc2c1 6759026 JVZPLBVABRSOAE-INIZCTEOSA-N 421.515 2.460 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C=C[C@@]3(CN(CCc4ccccc4)C(=O)[C@H]13)O2 6764446 IVKMPXCBBGKRGU-UQWVPHONSA-N 418.449 2.379 0 40 HEAB CSc1ccccc1NC(=O)CN(C)CC(=O)NCc1ccc2c(c1)OCO2 6909266 OLQZOVRPOMHNFW-UHFFFAOYSA-N 401.488 2.324 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)CCc3c(C)nc4ncnn4c3C)CC2)cc1 7284854 STUGQKAWYXHSLG-UHFFFAOYSA-N 406.490 2.225 0 40 HEAB COC(=O)c1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 7955974 HRKDETIUZCUOCF-UHFFFAOYSA-N 417.487 2.308 0 40 HEAB Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc2ccc(F)cc2s1 8924890 DCFQIDPWGVQEAJ-UHFFFAOYSA-N 424.479 2.047 0 40 HEAB O=C1C[C@H](C(=O)Nc2ccccc2Cl)NC(N2CCN(c3ccccc3)CC2)=N1 9355696 RUDJPKGWJDLYKT-GOSISDBHSA-N 411.893 2.345 0 40 HEAB CCOc1ccc(N2C[C@H](C(=O)NCc3nnnn3C3CCCCC3)CC2=O)cc1 9570988 JXYIRRNWSUGXNM-OAHLLOKOSA-N 412.494 2.246 0 40 HEAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NCc2nnc3ccccn23)cc1 9866810 AWFSZOYDRQCRLY-UHFFFAOYSA-N 421.486 2.124 0 40 HEAB CC[C@H](C)N(C(=O)CSc1nnc(NC(C)C)s1)[C@@H]1CCS(=O)(=O)C1 9921924 GWAWXHFYNABYKJ-NWDGAFQWSA-N 406.599 2.265 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)CC(C)(C)C)CC3)cc1 12342388 FGNVIRIFBDHFSF-UHFFFAOYSA-N 410.536 2.471 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)CNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13235774 YAXPWEZKMKXWAW-LIRRHRJNSA-N 420.469 2.441 0 40 HEAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCCn1ccnc1 13945110 RUYRILSHIPVTGR-UHFFFAOYSA-N 416.478 2.424 0 40 HEAB CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCC(=O)NC1=NCCS1 13956591 TUJSRCHXQKJURW-UHFFFAOYSA-N 418.548 2.099 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 19533618 PJXFITMKOXRQSH-UHFFFAOYSA-N 404.488 2.321 0 40 HEAB C[C@@H]1[C@@H](NC(=O)c2cnccn2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC3CC3)[C@H](O)[C@@H]12 20466922 PWHWTFHOOPLRCQ-UNAFITPRSA-N 414.550 2.313 0 40 HEAB biogenic,in-vitro Cc1ccc2nc(COC(=O)CCC(=O)c3ccc4c(c3)OCCO4)cc(=O)n2c1 22039655 LWGRSGBJILWHNE-UHFFFAOYSA-N 408.410 2.480 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)NCCc3nc4ccccc4[nH]3)CC2=O)c(OC)c1 22371563 YFGNUKIBJCLXTE-AWEZNQCLSA-N 408.458 2.292 0 40 HEAB CN1CCN(C[C@H](O)COc2ccc(Br)cc2Br)CC1 22918092 PJZYPJDCIBYRBD-LBPRGKRZSA-N 408.134 2.199 0 40 HEAB CCn1cccc(-c2nnc(SCC(=O)NCc3ccc(F)cc3)n2C)c1=O 23136317 USJPVNBYFAJRQW-UHFFFAOYSA-N 401.467 2.211 0 40 HEAB O=C(CN1C(=O)COc2ccccc21)N1CCN(Cc2nc3ccccc3s2)CC1 23882438 XPTQPCSSBPWCCR-UHFFFAOYSA-N 422.510 2.366 0 40 HEAB Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCCNC(=O)COc1ccccc1 25998304 XMVCYVSZGUDMSS-UHFFFAOYSA-N 406.486 2.343 0 40 HEAB Cn1c(=O)oc2cc(S(=O)(=O)NCCOc3cccc4c3OC(C)(C)C4)ccc21 26882361 GSAZYZJFDJXFKU-UHFFFAOYSA-N 418.471 2.202 0 40 HEAB CCOC(=O)C1CCN(C(=O)c2nn(C)c3c2Cc2cc(OC)c(OC)cc2-3)CC1 32101955 DWFSWDMQBIOBRH-UHFFFAOYSA-N 413.474 2.424 0 40 HEAB C[C@H]1CCCC[C@H]1NC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1 32862566 VBUXSLRXILEDNX-QFBILLFUSA-N 409.552 2.227 0 40 HEAB C[C@]12C[C@H](c3ccccc3O1)[C@H](C(=O)Nc1ccc3c(c1)OCO3)C(=O)N2CCO 35127789 HXFLQCKPSVNXGA-YIFZBPKDSA-N 410.426 2.087 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1C 36389958 VUAPRPUJIPCYFV-UHFFFAOYSA-N 417.531 2.332 0 40 HEAB CCOC(=O)c1ccc(C)c(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1 38752993 NHUKCDHBTJNTPK-GOSISDBHSA-N 418.471 2.337 0 40 HEAB COc1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1OC 38834985 IDWLDYNNMXPKHB-SFHVURJKSA-N 406.460 2.178 0 40 HEAB Cc1ccc(NC(=O)C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C 42079078 LYLNLAKODHHFKZ-UHFFFAOYSA-N 415.515 2.343 0 40 HEAB NC(=O)c1c(SCC(=O)c2ccc3c(c2)OCCO3)sc2c(O)cc(=O)[nH]c12 44892635 BJKSYAZRSTZPFA-UHFFFAOYSA-N 418.452 2.140 0 40 HEAB O=C(Nc1ccccc1N1CCCCCC1)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 48288286 SIXHLGNCSHFBNJ-IRXDYDNUSA-N 419.547 2.041 0 40 HEAB CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)Nc2c(C)nn(CC)c2C)c1 57279435 VKKAMAQTGAZATD-UHFFFAOYSA-N 405.484 2.003 0 40 HEAB CN1CCCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)o3)cc2F)CC1 58155679 JMMCXBCIRYEYNE-UHFFFAOYSA-N 424.498 2.063 0 40 HEAB O=C(NCc1nc2ccccc2[nH]1)c1nnn(-c2ccc(OC(F)(F)F)cc2)n1 77100418 MIWYRCRMFUUPJM-UHFFFAOYSA-N 403.324 2.367 0 40 HEAB CCOC(=O)[C@@]1(C)CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 89978146 GGHCHCSAAPFOBM-OAQYLSRUSA-N 422.547 2.340 0 40 HEAB COCC(=O)Nc1c[nH]nc1[C@H]1CCCN(C(=O)COc2c(C)cccc2C)C1 95998757 QTIGMSRUCIPFBI-INIZCTEOSA-N 400.479 2.396 0 40 HEAB COc1ccc(-c2nn([C@H](C)C(=O)N3C[C@@H](C)O[C@H](C)C3)c(=O)cc2OC)cc1 96101063 WSJDPNHONULBHO-RBSFLKMASA-N 401.463 2.124 0 40 HEAB CCOc1cc(CNc2cccc(C(=O)NC)n2)ccc1O[C@@H](C)C(=O)N(C)C 97162784 QOZLUNAGFYOOBP-AWEZNQCLSA-N 400.479 2.308 0 40 HEAB O=C(OCc1ccccc1)C1=NN[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12 100165692 IBCWCPCOCVOGKE-GJZGRUSLSA-N 417.343 2.266 0 40 HEAB COc1ncccc1C1(O)C[C@H]2CC[C@H](C1)N2C(=O)c1cccc(-n2nnnc2C)c1 100172227 URZBHQCOAIFBQR-QZTJIDSGSA-N 420.473 2.029 0 40 HEAB O=c1[nH]c2nc(NCc3ccc(Cl)cc3)ncc2c(=O)n1-c1ccc2c(c1)OCO2 102911851 FIHUDIYGQGYERB-UHFFFAOYSA-N 423.816 2.463 0 40 HEAB COc1ccc(OC)c2c1CN(C[C@@H](O)COc1cccc(C(C)=O)c1)C[C@@H]2O 105647680 VKHDSJUQOZRMLQ-APWZRJJASA-N 401.459 2.195 0 40 HEAB COc1ccc(S(=O)(=O)N(CC(=O)NC2CCN(C)CC2)c2ccccc2)cc1 113933287 AFKWAUSSWQXIIG-UHFFFAOYSA-N 417.531 2.101 0 40 HEAB O=C(NC[C@H]1COc2ccccc2O1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 225272755 TZQMWZYHSCXNPS-SFHVURJKSA-N 416.499 2.182 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H](c2ccoc2)N2CCSCC2)cc1 253399376 IYPGAIBWQXKHKV-SFHVURJKSA-N 409.533 2.306 0 40 HEAB COc1ccc(CNS(=O)(=O)c2ccc(O[C@H](C)C(=O)NC(C)C)cc2)cc1 408600875 CZEDEDIOMXJPAH-OAHLLOKOSA-N 406.504 2.466 0 40 HEAB Cc1c(NS(=O)(=O)c2cc3c(cc2F)NC(=O)CC3)cccc1-n1cnnc1O 569894594 ANSUMAMDWKPOTG-UHFFFAOYSA-N 417.422 2.106 0 40 HEAB NC(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)c2cccc3[nH]ccc23)CCO1 585283820 OZRVLLFPQLQASS-JOCHJYFZSA-N 411.433 2.473 0 40 HEAB C[C@H](C(=O)N[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)N1C(=O)c2ccccc2C1=O 586021628 OTVFBRNCMSMORT-ZIAGYGMSSA-N 401.463 2.187 0 40 HEAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(OC)cc3OC)n2N)c1 2371949 SDVLHAKACCNLOW-UHFFFAOYSA-N 415.475 2.416 0 40 HEAB O=C1CC[C@@H](C(=O)N(C[C@H]2CCCO2)C2(C(=O)NC3CCCCC3)CCCCC2)N1 4571610 ABRHSPDWHVCBLZ-MOPGFXCFSA-N 419.566 2.424 0 40 HEAB Cc1cc(C)cc(N([C@H](C)C(=O)N2CC(=O)Nc3ccccc32)S(C)(=O)=O)c1 4938164 JDOKXIRPEKDFLI-OAHLLOKOSA-N 401.488 2.443 0 40 HEAB CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1cc(OC)c(OC)c(OC)c1 4944492 UVJXOPKPPCTWNP-LLVKDONJSA-N 405.476 2.392 0 40 HEAB Cc1ccc(F)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 5341588 NCIURQUSXIMJAC-UHFFFAOYSA-N 408.451 2.173 0 40 HEAB Cn1c(=O)n(CC(=O)NC2CCCCC2)c(=O)c2c3c(sc21)COC(C)(C)C3 6759966 CCHANJSYQXUYKE-UHFFFAOYSA-N 405.520 2.062 0 40 HEAB Cc1ccc(-n2ccnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)cc1C 8230018 HBSRLOWDQFONIM-UHFFFAOYSA-N 411.487 2.231 0 40 HEAB Cn1c(=O)c2c(nc3n(Cc4cccnc4)c(-c4ccc(Cl)cc4)cn23)n(C)c1=O 9281981 HSSOUOPUAJFPMQ-UHFFFAOYSA-N 420.860 2.450 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccncc3)C2)cc1 9418776 QTYJAMSNFFHWTR-HNNXBMFYSA-N 402.476 2.079 0 40 HEAB O=C(c1cccc(F)c1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 9824057 ZJDSOIUULGRNDY-UHFFFAOYSA-N 403.421 2.312 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(OC)cc2OC)Oc2ccccc21 10009100 DJSMHELLXSRFML-GOSISDBHSA-N 406.460 2.260 0 40 HEAB CSCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NOCc1ccccc1 10319369 FFPHPBFVAOPKCM-MRXNPFEDSA-N 419.528 2.095 0 40 HEAB COc1cccc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)c1 11858142 PHJVHXURXBNGCU-UHFFFAOYSA-N 424.500 2.179 0 40 HEAB COC[C@H](C)N1C[C@H](C(=O)N2CCC(c3nc4ccccc4cc3N)CC2)CC1=O 12087855 JUTZSWKHMBLUDL-MAUKXSAKSA-N 410.518 2.406 0 40 HEAB Cc1cc(C(F)F)n2ncc(C(=O)N3CCC(C(=O)c4ccnn4C)CC3)c2n1 12156157 MRNFBLKTWBQENY-UHFFFAOYSA-N 402.405 2.444 0 40 HEAB O=C(Cc1csc(NC(=O)c2ccc[nH]c2=O)n1)Nc1ccc2c(c1)OCCO2 12422949 PFJBOCDIKHVZSG-UHFFFAOYSA-N 412.427 2.036 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCCCC2)cc1 12602471 IPSGFVHZMCZQOF-GBESFXJTSA-N 407.580 2.170 0 40 HEAB biogenic,in-vitro COc1cccc(Cn2c(=O)c(N3CCOCC3)nc3cc4c(cc32)OCCO4)c1 12817334 AYLJPRQTKKHHEN-UHFFFAOYSA-N 409.442 2.061 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CC3(C(=O)O)CCCC3)cc2)C[C@@H](C)O1 13251409 JNRZYHCNMTZCLF-GASCZTMLSA-N 424.519 2.458 0 40 HEAB Cc1ccc(-c2n[nH]c(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)n2)cc1 14077707 GHIWSAHVAOPKAR-UHFFFAOYSA-N 414.491 2.158 0 40 HEAB O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1 19347631 JYDQGTBGALHEEW-UHFFFAOYSA-N 416.430 2.079 0 40 HEAB CCS(=O)(=O)N1CCNC(=O)[C@@H](Cc2ccccc2-c2ccc(OC)cc2)C1 19520386 CDMWPJVSFUMZGB-SFHVURJKSA-N 402.516 2.302 0 40 HEAB CS(=O)(=O)N1CCc2ccc(NC(=O)[C@@H]3CC(c4ccccc4F)=NO3)cc21 19658460 MSXHJROPOULUKK-SFHVURJKSA-N 403.435 2.280 0 40 HEAB CNc1cc(CN(C)C(C)=O)nc([C@H]2CCCN2S(=O)(=O)c2ccccc2)n1 19759244 RLTKTYKKYXRQAF-QGZVFWFLSA-N 403.508 2.022 0 40 HEAB O=C(C[C@@]1(O)C(=O)N(CN2CCOCC2)c2ccccc21)c1ccc(Cl)s1 19991163 VQSREMFFLIWFRF-IBGZPJMESA-N 406.891 2.498 0 40 HEAB COc1ccccc1Nc1nc(N)nc(COC(=O)c2cc3ccccc3c(=O)[nH]2)n1 24509408 MXCABOULVHNLQF-UHFFFAOYSA-N 418.413 2.405 0 40 HEAB COC[C@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613279 HZBWIGBHSHQUCM-LBPRGKRZSA-N 406.907 2.172 0 40 HEAB Cc1cc(CNC(=O)[C@@H](C)NS(=O)(=O)c2ccc3c(c2)OCCCO3)ccc1F 25065898 RGZXYFDFIJYCOE-CQSZACIVSA-N 422.478 2.279 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cc3ccccc3[nH]2)CC1 32841941 CZMSXSUWIYHFFO-UHFFFAOYSA-N 402.476 2.310 0 40 HEAB COc1cc(OC)cc([C@@H](NC(=O)CNC(=O)c2ccccc2C)c2nccn2C)c1 32843505 ZRMZFKUWSFOUIG-OAQYLSRUSA-N 422.485 2.381 0 40 HEAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCNc3ncccn3)c2)cc1 32913526 NWKWNCNXURYAHS-UHFFFAOYSA-N 411.487 2.428 0 40 HEAB COc1ccccc1CNC(=O)Cn1c(O)nc2c(-c3ccccc3)c[nH]c2c1=O 33037969 SNBYQCOZJRYQAE-UHFFFAOYSA-N 404.426 2.422 0 40 HEAB NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 35400160 SLLPZULZTUTRFF-PMACEKPBSA-N 421.497 2.034 0 40 HEAB COc1ccccc1Nc1ncccc1C(=O)Nc1ccc(N2CCNC(=O)C2)nc1 40089078 ANCAOYGGPZXBMG-UHFFFAOYSA-N 418.457 2.417 0 40 HEAB C[C@]1(c2cccc(NC(=O)CCc3cnn(-c4ccccc4)c3)c2)NC(=O)NC1=O 40111207 CZDSZSQXXUHMRE-JOCHJYFZSA-N 403.442 2.498 0 40 HEAB CCN1CCN(CCCNC(=O)[C@H](C)Oc2ccc(F)cc2Br)CC1 48217850 NRRGPEAICGHGIS-AWEZNQCLSA-N 416.335 2.499 0 40 HEAB COCCn1c(=O)c2sccc2n(CC(=O)Nc2cc(Cl)ccc2OC)c1=O 57485976 WUOJGMIADJBUDY-UHFFFAOYSA-N 423.878 2.172 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ccccc3F)CC2)cc1 57896171 YQQMQNCFKQEQDP-MRXNPFEDSA-N 405.495 2.468 0 40 HEAB CCc1ccccc1NC(=O)c1nnn(CC(=O)NCc2ccc3c(c2)OCO3)c1C 71327464 WDEMFRXTDSPJGT-UHFFFAOYSA-N 421.457 2.446 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@@H](c3n[nH]c(C)n3)C2)cc1Br 79107800 VYPLNIVOGCDONW-LLVKDONJSA-N 415.313 2.453 0 40 HEAB CON(C)C[C@H](O)Cn1cc(NC(=O)[C@@H]2C[C@@H]2c2ccc(Br)cc2)cn1 95456517 LZNAWPGBYVYAHT-GVDBMIGSSA-N 423.311 2.242 0 40 HEAB O=C(Nc1cccnc1)[C@@H]1CCC2(CCN(S(=O)(=O)c3ccccc3)CC2)O1 96260936 KBBAVWYWJZWGML-SFHVURJKSA-N 401.488 2.423 0 40 HEAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cccc(C)c4C)[C@H]3C2=O)cc1 100036855 IYUFIHGJRTZFMW-RBUKOAKNSA-N 407.430 2.244 0 40 HEAB COC(=O)c1ccc(NC(=O)C(=O)NCc2ccc([C@H](O)c3ccco3)s2)cc1 206688053 ZJPXFAWFMZGZSB-QGZVFWFLSA-N 414.439 2.464 0 40 HEAB C[C@H](C(=O)NCCN1CCOCC1)N(Cc1ccccc1)C(=O)CCc1ccccc1 222768230 YBGNRNDXGRVVDJ-OAQYLSRUSA-N 423.557 2.485 0 40 HEAB Cc1cc(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)ccc1N(C)S(C)(=O)=O 223886063 ZRCVCQLEXRDQQX-CQSZACIVSA-N 424.544 2.285 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)N[C@H](C)COc1ccccc1C)O2 260577606 DHZKZPIZSCXOOI-UZLBHIALSA-N 418.515 2.414 0 40 HEAB COC[C@H](C)NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 408614390 BSFKTKQYDFVXOK-INIZCTEOSA-N 406.504 2.350 0 40 HEAB C[C@@H]1CN(c2ccc(C(=O)Nc3ccc(CS(C)(=O)=O)cc3)cn2)C[C@@H](C)O1 520920508 PQVABSAPPJRJJK-HUUCEWRRSA-N 403.504 2.492 0 40 HEAB Cc1ccc(Cl)cc1S(=O)(=O)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 575424889 BYXLUZPPTOEKMH-GJZGRUSLSA-N 407.941 2.005 0 40 HEAB Cc1cc(Cl)ccc1NC(=O)C[S@@](=O)CC(=O)Nc1ccccc1C(N)=O 586325465 STXYKJNEKURNAI-HHHXNRCGSA-N 407.879 2.073 0 40 HEAB COc1cccc(NC(=O)c2nc3c(s2)CCN(S(=O)(=O)C2CC2)CC3)c1 1259272125 FAXWXVWAAVCWQT-UHFFFAOYSA-N 407.517 2.297 0 40 HEAB O=C(c1cccc(Cl)c1)N1CCOC[C@@]2(C1)CN(c1cccnc1)C(=O)CO2 2055796203 PSLLFVVSNGJKTM-HXUWFJFHSA-N 401.850 2.010 0 40 HEAB O=C1N[C@@H](c2ccc(C(=O)O)cc2)[C@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 921353 VNJFEEZJUVVZBF-QWQRMKEZSA-N 408.332 2.489 0 40 HEAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc2c(c1)CCC2 2630618 KTSHOBYYRQOKEF-UHFFFAOYSA-N 406.529 2.439 0 40 HEAB NC(=O)c1cc(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc(C(N)=O)c1 2638329 ODGPBQRHMUDNLF-UHFFFAOYSA-N 421.784 2.357 0 40 HEAB O=C(COC(=O)C[C@@H]1Sc2ccccc2NC1=O)NCc1ccc2c(c1)OCO2 2662056 XAHOMGFSKQBPTG-KRWDZBQOSA-N 414.439 2.078 0 40 HEAB O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)NCCc1ccccc1 3289792 FMGFHCCXNIHBRH-UHFFFAOYSA-N 409.891 2.406 0 40 HEAB O=C(CNc1ccc(F)c(Cl)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1 3398432 HBZDNDZIUWHRKT-UHFFFAOYSA-N 411.886 2.424 0 40 HEAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)c1ccccc1 4555529 ZIKPDYMIDSSLLQ-OAHLLOKOSA-N 400.818 2.259 0 40 HEAB CCN(CC)C(=O)Cn1c2cc(OC)c(OC)cc2c2nc3n(c(=O)c21)CCS3 4973417 DEQHYIHNRXGHLL-UHFFFAOYSA-N 416.503 2.343 0 40 HEAB O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1C[C@@H](O)CN1C(=O)Nc1ccccc1 4986876 GHVBHXBDUNEJDP-YADHBBJMSA-N 422.529 2.435 0 40 HEAB COc1ccc(OC)c(N2CCCn3c2nc2c3c(=O)n(CC(C)C)c(=O)n2C)c1 5252013 JEGMTKXRWJHXQB-UHFFFAOYSA-N 413.478 2.112 0 40 HEAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Oc1ccc(C(=O)OC)cc1 8328407 KNAIPLVHBIEXTO-SFHVURJKSA-N 403.456 2.155 0 40 HEAB Cc1ccc(-n2ncc3c(NCCc4ccc(S(N)(=O)=O)cc4)ncnc32)cc1 8583001 JBVPYUHFRBBGIK-UHFFFAOYSA-N 408.487 2.426 0 40 HEAB COc1ccc(NC(=O)CN2CCC(C(=O)NCc3ccco3)CC2)c(OC)c1 9070809 DJPXCGLIJGEFHX-UHFFFAOYSA-N 401.463 2.264 0 40 HEAB COc1ccc(CNC(=O)Cn2ccn3nc(-c4ccccc4)cc3c2=O)cc1OC 9321058 OMBJHMZHXRFOBL-UHFFFAOYSA-N 418.453 2.497 0 40 HEAB CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)O 9885219 HWIIJQRDJIENOP-INIZCTEOSA-N 414.549 2.187 0 40 HEAB Cc1ccc(COC(=O)CNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1 10689299 LNIKDLNCLLJOPC-UHFFFAOYSA-N 402.472 2.144 0 40 HEAB COc1ccc(-c2nccc3ccn(CC(=O)N[C@@H]4CSC[C@H]4O)c23)cc1OC 12135506 DOGLFSNIJAYNTP-HZPDHXFCSA-N 413.499 2.313 0 40 HEAB C[C@H](CC(=O)N1CCC(c2ncc(Cl)cc2S(C)(=O)=O)CC1)n1cncn1 12186895 URZBIBXXARFBGB-GFCCVEGCSA-N 411.915 2.087 0 40 HEAB CCCCn1c(N2CCN(C(=O)COC)CC2)nc2sc3c(c2c1=O)CCCC3 12321553 NSTBVTZWSGIDHQ-UHFFFAOYSA-N 418.563 2.432 0 40 HEAB CN(C)CCNc1ncc(-c2ccnc(N3CCOCC3)n2)c(-c2cccs2)n1 12325639 QXGZVCWNHAUBHW-UHFFFAOYSA-N 411.535 2.472 0 40 HEAB C[C@H](NC(=O)Cn1c(S(C)(=O)=O)nc2ccccc21)c1ccc2c(c1)OCCO2 12507125 LACHGKPVRGPVTG-ZDUSSCGKSA-N 415.471 2.088 0 40 HEAB Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccccc2Oc2ccccc2)n(C)c1=O 12520580 AWUYSZLZONHOTL-UHFFFAOYSA-N 419.441 2.255 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NC3(C(=O)O)CCCCC3)cc2)C[C@@H](C)O1 12979769 CJVPGVFMFOHRFC-GASCZTMLSA-N 424.519 2.002 0 40 HEAB COc1cccc(CCNC(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)c1 15843114 UDIGSRAUOLIVFQ-UHFFFAOYSA-N 416.499 2.370 0 40 HEAB biogenic CCCn1c(=O)n(CC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc21 16229305 NMSOSHMQDIWXKE-UHFFFAOYSA-N 416.503 2.102 0 40 HEAB Cc1ccc(C2(CN3CCC(NC(=O)C[C@@H]4CCS(=O)(=O)C4)CC3)CC2)cc1 19208345 KIHGZTKSMNLELR-SFHVURJKSA-N 404.576 2.432 0 40 HEAB O=S(=O)(c1ccccc1F)N1C[C@@H]2CCCN2C[C@@H]1Cn1nnc2ccccc21 19376717 JEFGUQIDXKWKJY-JKSUJKDBSA-N 415.494 2.108 0 40 HEAB Cc1nn(CC(=O)N2CCC(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c(C)c1C 19556398 KRCABGYTORFSFC-UHFFFAOYSA-N 410.474 2.261 0 40 HEAB COc1ccc(-n2ncc(C(=O)[C@@H]3CCCN3C(=O)c3snnc3C)c2N)cc1 19563477 IMPMREYXNWXTAM-HNNXBMFYSA-N 412.475 2.111 0 40 HEAB CCCCn1cc(NC(=O)C2=CC(c3ccc(OC)cc3)=NS(=O)(=O)N2C)cn1 20595011 PMYMTRGBAHAKHZ-UHFFFAOYSA-N 417.491 2.194 0 40 HEAB Cc1cc(C)cc(S(=O)(=O)NCCNC(=O)c2ccc(NC(=O)C3CC3)cc2)c1 21683010 GKXIRHYNFSNYJY-UHFFFAOYSA-N 415.515 2.360 0 40 HEAB Cc1cc2oc(=O)cc(CN3CCN(C(=O)N4CCOCC4)CC3)c2cc1Cl 23669325 PBLGZJYSSKYPMN-UHFFFAOYSA-N 405.882 2.325 0 40 HEAB O=C(NC[C@H](c1ccccc1)N1CCOCC1)c1ccc(S(=O)(=O)C(F)F)cc1 24772134 VNHSQUDGNHVGCN-GOSISDBHSA-N 424.469 2.486 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)N[C@@H]2CCCc3c2cnn3Cc2ccccc2)CC1 24934305 KCAKQZMXLCXKKH-LJQANCHMSA-N 416.547 2.097 0 40 HEAB CCCS(=O)(=O)NC1CCN(C(=O)c2cc(Br)ccc2O)CC1 31599825 KRGDLPHAEFEGOF-UHFFFAOYSA-N 405.314 2.089 0 40 HEAB CCc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc(S(C)(=O)=O)cc1 32856106 IMXLWDVZOXUGNJ-UHFFFAOYSA-N 403.504 2.162 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCCc1cccs1 32988776 PNNQCIGWVSDGSH-GOSISDBHSA-N 424.544 2.181 0 40 HEAB CS(=O)(=O)N[C@H]1CCCN(C(=O)Nc2cccc(-c3nc(C4CC4)no3)c2)C1 48251841 KFCIHHREMDMWRU-HNNXBMFYSA-N 405.480 2.160 0 40 HEAB C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(c2ccccc2O)CC1 57296898 SQVUOPJODVOWDZ-CYBMUJFWSA-N 414.531 2.191 0 40 HEAB COc1ccccc1COC[C@H](O)CN1CCN(Cc2cn3ccccc3n2)CC1 58010146 MSXKKNTULQHTCF-OAQYLSRUSA-N 410.518 2.038 0 40 HEAB CCOCCN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)c2cccc(F)c2)cc1 67896967 SFTONOHCGFFPAX-TZIWHRDSSA-N 416.449 2.375 0 40 HEAB biogenic,in-vitro CCc1nnc(NC(=O)CCC(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)s1 72255531 JQWJZTRIBYGOFA-UHFFFAOYSA-N 411.528 2.289 0 40 HEAB COc1cc(CN2CCc3c(O)nc(N4C[C@H](C)O[C@@H](C)C4)nc3C2)cc(OC)c1 72347264 ZEVRSMQUTLAZQO-GJZGRUSLSA-N 414.506 2.371 0 40 HEAB NS(=O)(=O)c1cc(Br)cnc1NC[C@H]1CCN(c2ccccc2)C1 95430933 JMXBMHPXHWUDIH-GFCCVEGCSA-N 411.325 2.430 0 40 HEAB Cc1cccc(CN2CCn3c(nn(Cc4noc(-c5ccccc5)n4)c3=O)C2=O)c1 98213109 XAJZPQCHGIUCCC-UHFFFAOYSA-N 416.441 2.108 0 40 HEAB CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1 113943696 LIOXTYFENUUTDL-UHFFFAOYSA-N 402.520 2.452 0 40 HEAB NC[C@@]1(C(=O)O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2 218180216 KWQXUVPBYCWUBQ-BQFCYCMXSA-N 409.847 2.038 0 40 HEAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 219021709 ZIZAVLFYUYPJAR-OKILXGFUSA-N 414.487 2.488 0 40 HEAB COc1ccc(OC)c(N([C@@H](C)C(=O)NCc2ccccc2OC)S(C)(=O)=O)c1 220210938 GNSVBXDXEIQPJJ-AWEZNQCLSA-N 422.503 2.183 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@H](CC)N(c2cccc(C)c2)S(C)(=O)=O)CC1 220506683 KQGKSAMJYVAWIJ-SFHVURJKSA-N 410.536 2.341 0 40 HEAB COc1cccc(-c2noc(CNC(=O)c3cccc(N(C)S(C)(=O)=O)c3)n2)c1 222424088 MWCYTNYTKOHDFP-UHFFFAOYSA-N 416.459 2.071 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)NCC1CCN([C@@H]2CCSC2)CC1 225573807 QGZDSOQEXVWPIX-CYBMUJFWSA-N 404.579 2.031 0 40 HEAB CS(=O)(=O)N1CCC[C@H](C(=O)NCCNc2ccnc3cc(Cl)ccc23)C1 260740215 MGKOITFSOHZZLN-ZDUSSCGKSA-N 410.927 2.088 0 40 HEAB O=C(c1ccco1)N1C[C@@H](c2cccnc2)[C@]2(C1)OCCN(Cc1ccccn1)C2=O 306138364 RVWIIISMLPXIAI-CVDCTZTESA-N 418.453 2.107 0 40 HEAB COc1ccc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)N3CCOCC3)cc2)cc1 408605160 MTJJEAKNLYRZRH-OAHLLOKOSA-N 420.487 2.122 0 40 HEAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2F)c(Cl)c1 408637131 YEXBCEQKOSWIQW-UHFFFAOYSA-N 416.858 2.421 0 40 HEAB COc1cc(C(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc(OC)c1OC 409023555 GVLCARJIFYRAPB-UHFFFAOYSA-N 402.447 2.474 0 40 HEAB C[C@]1(c2ccc(CNC(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)NC(=O)NC1=O 523894224 UGZCJENBWICRHP-JOCHJYFZSA-N 421.457 2.190 0 40 HEAB Cc1cc(CNC(=O)[C@H](Cc2ccccc2)n2nnnc2C)cc(N2CCCC2)n1 583176308 HPPSNDDREYKCMP-FQEVSTJZSA-N 405.506 2.385 0 40 HEAB CCc1nnc(Nc2cc([C@H]3CCCN3C(=O)/C=C/CN(C)C)nc(C)n2)s1 585291972 HNZJNGAFIPMQRY-LOWQCSRCSA-N 401.540 2.724 0 40 HEAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1 592406995 IPSBLVZXWGTULV-FHWLQOOXSA-N 407.942 2.152 0 40 HEAB CN([C@H]1CCN(Cc2nnc(C(F)(F)F)o2)C1)S(=O)(=O)Cc1ccccc1 1888881903 LLWZTYMWZMKFQJ-ZDUSSCGKSA-N 404.414 2.125 0 40 HEAB CN1CCN(c2nc3nnnn3c3sc4c(c23)CCN(Cc2ccccc2)C4)CC1 2330068 PIXOHQKBZAHKAO-UHFFFAOYSA-N 420.546 2.044 0 40 HEAB CCOC(=O)COc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCO4)ccc12 2712234 JTZDWIUFHGSKSN-UHFFFAOYSA-N 424.409 2.311 0 40 HEAB COc1ccc(CCNC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1 3375688 QAIYZVBTTIPXFT-QHCPKHFHSA-N 407.470 2.138 0 40 HEAB CCOc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 3486269 QDGVRPAKXYQEGW-UHFFFAOYSA-N 406.460 2.131 0 40 HEAB COC(=O)c1c(N[C@@](NC(C)=O)(C(=O)OC)C(F)(F)F)sc2c1CCCC2 4553083 YSIVAXGNHVZACS-HNNXBMFYSA-N 408.398 2.393 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H](C)N1C(=O)N1CCOCC1 4999027 FDCOEQFPYAKICG-STQMWFEESA-N 421.441 2.198 0 40 HEAB COCCCn1c(=O)c2sccc2n(CC(=O)N2CCCc3ccccc32)c1=O 6679234 PKTFBUTZVNAVBW-UHFFFAOYSA-N 413.499 2.241 0 40 HEAB CN1C(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)C(=O)C12CCCCC2 7097242 ZHTUBTBKWCOYGD-UHFFFAOYSA-N 402.470 2.071 0 40 HEAB O=S(=O)(NC1CCC(NS(=O)(=O)c2cccs2)CC1)c1cccs1 7376007 QJPNQLZCWUJHIE-UHFFFAOYSA-N 406.576 2.378 0 40 HEAB O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NC[C@@H]1CCCO1 7387874 VRRNQSANVCSQPH-VIFPVBQESA-N 414.459 2.456 0 40 HEAB Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(C)ccc3C)CC2=O)cc1 8038349 WZUFAZCKJNPKAR-GOSISDBHSA-N 423.469 2.287 0 40 HEAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1 9075894 PPVRHRLIQNOINA-FUMNGEBKSA-N 419.412 2.431 0 40 HEAB COC(=O)c1sccc1S(=O)(=O)N(C)Cc1ccccc1N1CCOCC1 12565201 YYFLTRIWHYLWSC-UHFFFAOYSA-N 410.517 2.192 0 40 HEAB O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ccc3nnc(C4CC4)n3n2)CC1 13848593 PMPGLTPWCILOSN-UHFFFAOYSA-N 418.910 2.166 0 40 HEAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nc(-c3cccs3)n[nH]1)C2=O 14136511 SLXARMBCXCKETC-UHFFFAOYSA-N 420.520 2.157 0 40 HEAB Cn1c(SCC(=O)N2CCN(Cc3ccccc3F)CC2)nnc1C(F)(F)F 14229921 PJGIJKPPFZKGSY-UHFFFAOYSA-N 417.432 2.410 0 40 HEAB CNc1nc([C@@H]2CCCN2C(=O)Cc2ccc(F)cc2)nc2c1CCN(C(C)=O)C2 19707382 OYBDCQVEGUTNBK-IBGZPJMESA-N 411.481 2.468 0 40 HEAB CC(C)Oc1ccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 20495557 SICASOKWDUMEQV-SFHVURJKSA-N 411.568 2.041 0 40 HEAB Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(-c3ccoc3C)n2N)cc1 21166018 JROOVBWNXUFUQL-UHFFFAOYSA-N 414.491 2.058 0 40 HEAB Cc1ccc(Nc2nc(N)nc(COC(=O)c3ccc(N4CCOCC4)nc3)n2)cc1 21591522 GAAHILIDPXSTDJ-UHFFFAOYSA-N 421.461 2.094 0 40 HEAB COc1cc(CNCCNC[C@@H](C)O)cc(Br)c1OCc1cccnc1 22107404 PGZZRBHUDJCYFQ-CQSZACIVSA-N 424.339 2.492 0 40 HEAB Cc1noc(C)c1CCC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 23227727 RMRFBKAGAYCVDL-UHFFFAOYSA-N 405.499 2.001 0 40 HEAB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(CCO)CC2)c1 25685681 JUIQDTILQCIDNM-UHFFFAOYSA-N 406.486 2.298 0 40 HEAB CC(C)(C)NS(=O)(=O)c1ccc(C(=O)OCc2nnnn2-c2ccccc2)cc1 32741690 NCXQUBVRBDGBNF-UHFFFAOYSA-N 415.475 2.096 0 40 HEAB O=C(NCc1ccccc1Cn1cncn1)Nc1cccc(Cn2cccnc2=O)c1 47733805 FQXRPAAZNFTFQB-UHFFFAOYSA-N 415.457 2.253 0 40 HEAB NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CSc1ncnc2ccsc12 69617048 GLSWXLPYBCAKDZ-UHFFFAOYSA-N 406.514 2.020 0 40 HEAB NC(=O)CCN(C(=O)CN1CCC(=O)Nc2cc(F)ccc21)c1ccc(F)cc1 72308955 FGJOBWXTBSGRND-UHFFFAOYSA-N 402.401 2.022 0 40 HEAB COC(=O)C[C@H](C)N1CCN(C(=O)COc2ccccc2OCC(F)(F)F)CC1 72309326 ZSFGJQNXOSWDPB-AWEZNQCLSA-N 418.412 2.102 0 40 HEAB Cc1ccc2c(c1)C(=O)C[C@@]1(CCC(=O)N([C@@H](C)C(=O)N3CCC[C@H](O)C3)CC1)O2 72328040 WEEAWYGVBLVQED-QQMNAOGKSA-N 414.502 2.083 0 40 HEAB O=C(CN1CCOCC1)N1CCC[C@@H]1c1cc(CCOc2ccccc2F)[nH]n1 72378338 COVGDGKPLWQSFM-LJQANCHMSA-N 402.470 2.166 0 40 HEAB Cc1cccc(C(=O)NC[C@H](C)OC(=O)C2CCN(C(=O)c3cccc(C)n3)CC2)n1 95451349 GVPYISWAARMIJP-KRWDZBQOSA-N 424.501 2.307 0 40 HEAB O=C(c1[nH]nc2c1CCCC2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 95478655 YEYJFXZGLDVHAH-UHFFFAOYSA-N 408.911 2.089 0 40 HEAB O=C(OCc1ccccc1)C1=NN[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12 100165691 IBCWCPCOCVOGKE-LSDHHAIUSA-N 417.343 2.266 0 40 HEAB CCC(=O)N1CCc2nc3cc([C@@H]4CCCN(C(=O)[C@H](C)CC)C4)nn3c(O)c2C1 100234585 BBQURORBWMANRI-HUUCEWRRSA-N 413.522 2.482 0 40 HEAB Cc1cc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)NCCc3c[nH]c5ccccc35)[C@@H]4C2=O)no1 100788508 RAPAGQRQJCEFGK-CFKGEZKQSA-N 418.453 2.110 0 40 HEAB CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCc4ccccc43)c2)CC1 220010537 HKDBCAATVHEYEF-UHFFFAOYSA-N 419.934 2.479 0 40 HEAB C[C@H](C(=O)NCCN(C)c1ccccc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 220460014 FURWMHWVXNYVCM-CQSZACIVSA-N 411.474 2.372 0 40 HEAB CC(C)C(=O)Nc1nnc(S(=O)(=O)NCCCN2c3ccccc3C[C@@H]2C)s1 223112000 QLYCJIODPPWCDZ-ZDUSSCGKSA-N 423.564 2.252 0 40 HEAB Cc1c(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cccc1N(C)S(C)(=O)=O 223885780 ODGMDAFXTKQWFF-CQSZACIVSA-N 424.544 2.285 0 40 HEAB CNc1nc([C@H]2CCN(C(C)=O)C2)nc2c1CN(C(=O)Cc1ccc(F)cc1)CC2 257267539 MHSHQACXDLXGOD-INIZCTEOSA-N 411.481 2.121 0 40 HEAB COc1ccc(S(=O)(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(N)=O)C2)cc1 257291010 QFFOZDSYWZJRHZ-LIRRHRJNSA-N 422.478 2.168 0 40 HEAB CCCNC(=O)c1nnc2n1CC1(CCN(Cc3ccc(OC)cc3)CC1)COC2 306127131 FPFCJFVRXFPVCO-UHFFFAOYSA-N 413.522 2.239 0 40 HEAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCO)cc2)cc1Cl 408597660 ZXIASPNHNNOQBH-UHFFFAOYSA-N 412.895 2.327 0 40 HEAB CCc1ccc(NC(=O)COc2ccc([C@@H]3CC(=O)N=C4N=CNN43)cc2OC)cc1 409377006 DYFSCPINKGSGEE-KRWDZBQOSA-N 421.457 2.451 0 40 HEAB Cc1cc(C)cc(S(=O)(=O)N2CCn3cc(CC(=O)NC(C)C)nc3[C@@H]2C)c1 585096456 OICAEWVCCYKKMB-INIZCTEOSA-N 404.536 2.333 0 40 HEAB Cc1nccc(N2CC3(C2)OC(=O)N2CCN(Cc4cc5ccccc5n4C)C[C@@H]23)n1 1549162839 WNSLLHQUOBQTLW-HXUWFJFHSA-N 418.501 2.172 0 40 HEAB C[C@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 2644717 GJWJSASIXYODGX-JTQLQIEISA-N 405.457 2.128 0 40 HEAB COc1ccc(CNC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Cl)C2=O)cc1 3462888 LAMTZBUUNPEGNW-FQEVSTJZSA-N 401.850 2.432 0 40 HEAB COC(=O)c1c(NC(=O)COC(=O)[C@H]2COc3ccccc3O2)sc(C)c1C 3497520 SADSCMAOZHPFLH-CQSZACIVSA-N 405.428 2.473 0 40 HEAB CC[C@](C)(C(=O)NC1CCCCC1)N(C(=O)C[C@H]1NC(=O)NC1=O)c1ccccc1 4128407 YUFWDTYSIGTVDM-VGOFRKELSA-N 414.506 2.235 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]23)cc1 4303786 NMMJQMRQMYERHR-TVEAVKIZSA-N 421.446 2.198 0 40 HEAB O=C(COC(=O)c1ccccc1-n1cnnn1)Nc1ccc(OC(F)(F)F)cc1 4882600 UUKWERRZJPRDSV-UHFFFAOYSA-N 407.308 2.356 0 40 HEAB O=C1CN(C(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2N1 5937775 UIHLXLGUYAIZOB-UHFFFAOYSA-N 413.499 2.389 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)NCCCn2cnc3ccccc32)ccc1Cl 8174356 BKGVYTZGYLKBLA-UHFFFAOYSA-N 406.895 2.418 0 40 HEAB CSCC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)C(=O)O 8191096 RJUUBEKMDWFHLH-OAHLLOKOSA-N 414.549 2.106 0 40 HEAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2sccc2C(N)=O)C1=O 9609950 OHGXVADIKCKLDW-NRFANRHFSA-N 422.466 2.406 0 40 HEAB CC(C)(C)NC(=O)CNC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O 9918119 BFMYSICEOBWKSS-UHFFFAOYSA-N 404.517 2.217 0 40 HEAB CSc1ccccc1NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12545269 RFPYKADKJKPQQP-UHFFFAOYSA-N 405.545 2.354 0 40 HEAB O=C(O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)ccc1F 12552347 GTIRKNULMSLIBH-GFCCVEGCSA-N 422.434 2.234 0 40 HEAB O=c1[nH]c(=O)c2cc(S(=O)(=O)Nc3cccc(CCc4ccncc4)c3)ccc2[nH]1 19330730 LXLOKEPIZACOOX-UHFFFAOYSA-N 422.466 2.197 0 40 HEAB O=C(Cn1cccn1)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(C1CCCCC1)CC2 19406042 WTEYBRLYVPQACU-HXUWFJFHSA-N 424.549 2.411 0 40 HEAB CCn1cc(S(=O)(=O)N2CCO[C@@H](c3nc(-c4ccccc4C)no3)C2)c(C)n1 19524667 FCMQFAMZWCOMBB-MRXNPFEDSA-N 417.491 2.332 0 40 HEAB COc1cccc(-c2nccnc2[C@H]2CN(C(=O)CCc3nc(C)no3)CCO2)c1 19693341 XJAIGIGXANFBNB-QGZVFWFLSA-N 409.446 2.376 0 40 HEAB COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1 20249271 DWDYBUDDQAGEMO-UHFFFAOYSA-N 400.454 2.029 0 40 HEAB CC(=O)NC1=NN(C(C)=O)[C@H](c2ccc(OS(=O)(=O)c3ccccc3)cc2)S1 20895452 VAHDMFLHHIANGN-KRWDZBQOSA-N 419.484 2.455 0 40 HEAB COc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)c1OC 21726364 LTLFPWZDNBXMIY-AWEZNQCLSA-N 419.445 2.418 0 40 HEAB CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)N1CCN(c2ccccc2O)CC1 21873617 MDIISYVGYPQLJM-SFHVURJKSA-N 423.560 2.105 0 40 HEAB COc1ccc([C@@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)N2CCOCC2)cc1 23107463 WOVRJDBXYQQBPK-LJQANCHMSA-N 419.428 2.102 0 40 HEAB COc1ccc(-n2ccnc2SCC(=O)NC[C@@H]2CN(CC(C)C)CCO2)cc1 24097253 QHTWSCAZMPHRQK-LJQANCHMSA-N 418.563 2.446 0 40 HEAB CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)Nc1cccc(Cn2ccnc2)c1 25176100 QKOMAVBHKVNFLD-UHFFFAOYSA-N 423.498 2.464 0 40 HEAB COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1OC 30752768 LFOOFDHAQUIPLT-HNNXBMFYSA-N 424.544 2.482 0 40 HEAB C[C@H]1CN(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)C[C@@H](C)O1 32895543 SDUKFTLMRYTKOF-PHIMTYICSA-N 410.323 2.218 0 40 HEAB COc1ccc([C@H](CNS(=O)(=O)N2CCOCC2)c2c[nH]c3ccccc23)cc1 32899994 KNEDATQXUDQSAQ-IBGZPJMESA-N 415.515 2.475 0 40 HEAB O=C(CN1CCN(C(=O)c2ccncc2)CC1)Nc1ccc(OC(F)(F)F)cc1 34889450 SGTYUMARGLABEB-UHFFFAOYSA-N 408.380 2.377 0 40 HEAB CN(C)[C@@H](CNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1)c1ccccc1 36394772 QKMUCZJGBINJLU-AWEZNQCLSA-N 415.968 2.441 0 40 HEAB CCc1ccccc1NC(=O)CN1CCN(C(=O)Cn2ccc(C(F)(F)F)n2)CC1 38367682 DLTRETJFXREJDZ-UHFFFAOYSA-N 423.439 2.247 0 40 HEAB CC(C)Oc1ccc(CNC(=O)Cn2c(=O)nc3n2C(=O)N(c2ccccc2)C3)cc1 44903523 APNJVQBOKXZDME-UHFFFAOYSA-N 421.457 2.137 0 40 HEAB COc1cccc(C[C@H](C(=O)NCCCN2CCCC[C@@H]2C)n2nnnc2C)c1 48291036 PRLNSIINHHTVHG-OXJNMPFZSA-N 400.527 2.155 0 40 HEAB Cc1ccc(Nc2cc(N3CCN(C(=O)COc4ncccn4)CC3)nc(C)n2)cc1 56907004 ZOKHOAYCIWJYDO-UHFFFAOYSA-N 419.489 2.355 0 40 HEAB O=C(NCCN1CCC(c2cccs2)CC1)C(=O)Nc1ccc2c(c1)OCO2 77104283 GYBGZBJUFOIQMT-UHFFFAOYSA-N 401.488 2.411 0 40 HEAB O=c1c(S(=O)(=O)N2CCCC2)cccn1Cc1noc(-c2ccccc2Cl)n1 77199949 OJNMLEJBCDJCSZ-UHFFFAOYSA-N 420.878 2.385 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)NCCc3nnc(-c4ccccc4)o3)CC2=O)cc1 78976143 NBDLTANYDYDQDO-INIZCTEOSA-N 406.442 2.457 0 40 HEAB C[C@@H](NC(=O)[C@@H](C)N1C(=O)NC2(CCCC2)C1=O)c1noc(Cc2ccccc2)n1 79024948 XWVFHNQRQIULTC-ZIAGYGMSSA-N 411.462 2.091 0 40 HEAB CN(C)c1ccc([C@H](O)CNC(=O)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 90611939 NMCRQPFVIDXFBG-MRXNPFEDSA-N 411.380 2.440 0 40 HEAB O=C(NCCc1nnc2n1CCC2)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 95461155 YGLCIMUZWREZJX-UHFFFAOYSA-N 401.776 2.194 0 40 HEAB COc1ccc(-c2nn(CCCC(=O)N3CCSCC3)c(=O)cc2OC)cc1 96100941 CQIBOPJBSYQNDZ-UHFFFAOYSA-N 403.504 2.283 0 40 HEAB NC(=O)c1sc2ccccc2c1[C@H]1CC[C@H](CNC(=O)CCn2cnnn2)CC1 100657973 ZKKVONXMSJPUII-OKILXGFUSA-N 412.519 2.467 0 40 HEAB Cc1ccc(C(=O)COC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1C 100824777 WGQQQCVCFJSLLX-FMRFCHHCSA-N 407.466 2.473 0 40 HEAB COc1ccccc1CCNc1c(N2CCN(c3ccc(F)cc3)CC2)c(=O)c1=O 101701659 WSPLLJAGVBLBHX-UHFFFAOYSA-N 409.461 2.412 0 40 HEAB COC(=O)[C@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)COc1ccccc1OC 206796287 BTTKINZOYOFMNQ-GDBMZVCRSA-N 403.406 2.435 0 40 HEAB COc1ccc(OC[C@H](C)NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 225086744 XJQYWRWHECUUGL-AWEZNQCLSA-N 418.471 2.094 0 40 HEAB CCOc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 225113103 TYIPPPCQLQTVJT-UHFFFAOYSA-N 408.476 2.362 0 40 HEAB CC[C@H](C)NC(=O)c1nnc2n1CC1(CCN(Cc3cccc(C)n3)CC1)COC2 306139218 SSILMBNLNWNLPM-INIZCTEOSA-N 412.538 2.322 0 40 HEAB Cc1ccc(Cl)cc1S(=O)(=O)NC1CCN(c2nccn3c(C)nnc23)CC1 575605905 IAJDQNMVOKNATQ-UHFFFAOYSA-N 420.926 2.342 0 40 HEAB CCC[C@@H](C)N1C[C@H]2C(=O)NC3(CCN(S(=O)(=O)c4ccccc4)CC3)[C@H]2C1 585106294 OUOSANMQVNWOLL-QRQLOZEOSA-N 405.564 2.076 0 40 HEAB CN(C1CN(c2ccc3nnc(C4CCC4)n3n2)C1)S(=O)(=O)c1ccccc1F 1565523155 GSJFYQBOLMLYJN-UHFFFAOYSA-N 416.482 2.040 0 40 HEAB O=S1(=O)N=C(N2CC[C@@H](Oc3ccncc3Br)C2)c2ccccc21 2087000766 XMQIFDZAMOCVQJ-LLVKDONJSA-N 408.277 2.446 0 40 HEAB CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)(C)C)[C@]12C(=O)Nc1ccccc12 1445140 OXTVBRNDWXOIIZ-OAQYLSRUSA-N 400.431 2.256 0 40 HEAB CC(C)(C)c1nnc2sc(SCCN3C(=O)c4ccccc4C3=O)nn2c1=O 3428574 DAOHUNZGQJUMPL-UHFFFAOYSA-N 415.500 2.232 0 40 HEAB COc1cccc(N2C[C@H](NC(=O)N3CCN(c4ccc(F)cc4)CC3)CC2=O)c1 4272608 YMFLIXXOBHVHMY-QGZVFWFLSA-N 412.465 2.471 0 40 HEAB Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1nccs1 4814591 FRXSGPJYZCCOQS-UHFFFAOYSA-N 406.468 2.323 0 40 HEAB COc1ccc(OC)c(NC(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)c1 5223499 FVZFRFBVPGONPV-SFHVURJKSA-N 404.419 2.233 0 40 HEAB CC(=O)Nc1cccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1 5460906 KPKMPSBSBRKUMD-UHFFFAOYSA-N 417.487 2.447 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CNC(=O)c1ccc(C)s1 7778597 MNYZHEKFBIVCEC-UHFFFAOYSA-N 406.460 2.334 0 40 HEAB COC(=O)CC1(CC(=O)OC)C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O 8926143 BIKFJGWGWAXRHF-UHFFFAOYSA-N 424.409 2.299 0 40 HEAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)Nc3cccnc3)cc1O2 9423927 JQHMQVPZZOCULF-UHFFFAOYSA-N 409.442 2.445 0 40 HEAB CCOc1c(CC)cnc2c1c(=O)n(CC(=O)Nc1ccc(Cl)cc1)c(=O)n2C 9571806 WCMPVVZZCGODMR-UHFFFAOYSA-N 416.865 2.348 0 40 HEAB CCC(CC)C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(OC)cc2)CC1 9850051 RLBCVKAGAKYGMI-UHFFFAOYSA-N 409.494 2.304 0 40 HEAB CC1(C)C(=O)N=C(S)N2C(=O)C[C@H](C(=O)Nc3cc(Cl)ccc3Cl)N21 10153643 RYMZDGMYCCCLQC-SNVBAGLBSA-N 401.275 2.354 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCCN1CCCCC1)c1ccc(F)c(Cl)c1 10278700 PUMQQOQNNBWTMO-UHFFFAOYSA-N 405.923 2.237 0 40 HEAB CCOc1ccc(CNC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)cc1 10448660 JQLPJJJATKLHGW-UHFFFAOYSA-N 422.503 2.185 0 40 HEAB COc1ccc([C@H](CC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)NC(C)=O)cc1 11508619 FQIHJMFMNWSNCB-IBGZPJMESA-N 408.458 2.158 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(C(=O)CCNC(=O)c3cccc(C)c3)CC2)cc1 12758551 NDFIZSVXEOYSEI-UHFFFAOYSA-N 422.529 2.206 0 40 HEAB COCCCn1c(C)cc(C(=O)CSc2nnc(CCC(N)=O)n2C2CC2)c1C 12881934 VYNXDXSUOZWAOY-UHFFFAOYSA-N 419.551 2.461 0 40 HEAB COc1ccc(CN(C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)cc1 13058806 WHEKZGYCUXPAHD-UHFFFAOYSA-N 421.519 2.025 0 40 HEAB COc1ccc(C)cc1NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 15082382 AZCYSYSYHSOFLR-UHFFFAOYSA-N 403.504 2.192 0 40 HEAB Cc1ccccc1C(=O)N[C@H](c1ccccn1)[C@@H]1CCCN(C(=O)Cn2cncn2)C1 19236797 RPDKDBKXPJYFQY-GCJKJVERSA-N 418.501 2.391 0 40 HEAB CC(C)CC(=O)N[C@@H](Cc1cc(=O)[nH]c(N2CCOCC2)n1)c1ccc(F)cc1 19446624 GEAWJCDQRWBPFL-SFHVURJKSA-N 402.470 2.192 0 40 HEAB CCN1C[C@@H](C(=O)N2CC[C@@H](c3cc4nc(C)cc(C(F)(F)F)n4n3)C2)CC1=O 19526855 RITJPSQYHJHUQM-OLZOCXBDSA-N 409.412 2.241 0 40 HEAB Cc1ncc(C(=O)N2CCC(c3cc(N(C)C)nc(-c4cnccn4)n3)CC2)c(C)n1 19552404 AROVOOVQBIGYPL-UHFFFAOYSA-N 418.505 2.426 0 40 HEAB CNC(=O)c1ccc(-c2ccc([C@@H]3CN(C(=O)c4oc(C)nc4C)CCO3)nc2)cn1 19693728 QMAVQZHTGBFVFW-IBGZPJMESA-N 421.457 2.322 0 40 HEAB COc1ccccc1N1CCN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)CC1 20236626 UNPFPHHMZZMEPG-UHFFFAOYSA-N 417.531 2.118 0 40 HEAB CCOC(=O)[C@H]1CCCN(C(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1 20947680 OUDFNOZHECFHBS-ZWKOTPCHSA-N 402.491 2.396 0 40 HEAB COc1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)c(OC)c1OC 22456411 ZMNZUZYQBPBADE-UHFFFAOYSA-N 409.460 2.304 0 40 HEAB COc1ccc(CNC(=O)[C@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)cc1OC 22510641 LYGYZSXHXAZKGX-HNNXBMFYSA-N 406.504 2.483 0 40 HEAB COC(=O)c1ccc(CNC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)cc1 23653986 RDJNBBRZGLXYPB-FPTDNZKUSA-N 415.490 2.226 0 40 HEAB CCOC(=O)C1=C(CSc2nnnn2C(C)C)NC(=O)N[C@@H]1c1ccc(C)o1 25671535 ZQLODLLZPQNYFU-CQSZACIVSA-N 406.468 2.119 0 40 HEAB Cc1cccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N(C)Cc2ccsc2)c1 26089265 MBROYDHRJNYXMU-KRWDZBQOSA-N 408.545 2.248 0 40 HEAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N(Cc1ccccc1F)C1CC1 27250428 BJQNUYZQVPDMAH-ZDUSSCGKSA-N 401.463 2.444 0 40 HEAB C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 36389585 WEITYLOQZYIACJ-GGPKGHCWSA-N 407.580 2.217 0 40 HEAB COc1ccc(-c2c(C)nn3c2nnc2c(=O)n(-c4nc(SC)n[nH]4)ccc23)cc1 40372803 FBTPURKPIDMXTP-UHFFFAOYSA-N 420.458 2.252 0 40 HEAB CC(C)[C@@H](N[C@H](C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1 48265264 SFQXDKSKLLVNDO-OXQOHEQNSA-N 403.548 2.368 0 40 HEAB CN1CCC2(CC1)C[C@@H](NC(=O)c1ccccc1-n1cnnn1)c1ccccc1O2 48302779 RIIFGWALZMXAOB-GOSISDBHSA-N 404.474 2.380 0 40 HEAB CCOC(=O)[C@@H]1CCCN(CC2=C(C(=O)OC)[C@H](c3ccc(C)cc3)NC(=O)N2)C1 51318322 UILJAMLNYWBFCL-APWZRJJASA-N 415.490 2.051 0 40 HEAB O=C(CN1CCN(C(=O)c2cccc(N3CCCC3=O)c2)CC1)Nc1ccc(F)cc1 57338513 MCBGOFDNEGJFQE-UHFFFAOYSA-N 424.476 2.349 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccccc3F)CC2)cc1 57896170 YQQMQNCFKQEQDP-INIZCTEOSA-N 405.495 2.468 0 40 HEAB CCOC(=O)c1sc2nc(CN3CCC[C@@H](C(=O)OCC)C3)[nH]c(=O)c2c1C 58162314 IWADSQHYLNUMDY-GFCCVEGCSA-N 407.492 2.245 0 40 HEAB O=C(NC[C@@H]1CC(c2ccc(-c3ccccc3)cc2)=NO1)N[C@@H]1CCS(=O)(=O)C1 95945373 GFXBMHZBPLKKRO-MOPGFXCFSA-N 413.499 2.333 0 40 HEAB Cn1c(=O)c2c(nc3n2CCN3c2ccc(OCCc3ccccc3)cc2)n(C)c1=O 96306615 BVWSCVINOABDEX-UHFFFAOYSA-N 417.469 2.207 0 40 HEAB COc1ccccc1CNc1ncc2c(=O)n(-c3ccccc3OC)c(=O)[nH]c2n1 102911196 KUGZNQIYNFNGOB-UHFFFAOYSA-N 405.414 2.098 0 40 HEAB CS(=O)(=O)N1CCC[C@H](C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)C1 104854092 GYOPTCAALPMNRI-LSDHHAIUSA-N 423.560 2.480 0 40 HEAB CC[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(c1ccc(OC)cc1)S(C)(=O)=O 220648088 BABKMLQXZOLYMH-KRWDZBQOSA-N 420.487 2.285 0 40 HEAB COc1ccc(OC[C@H](C)NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)cc1 223006650 UASSUPPIMYMJPH-HNNXBMFYSA-N 424.494 2.180 0 40 HEAB CCc1ccc(N(CC(=O)NCCOc2ccccc2OC)S(C)(=O)=O)cc1 223786049 YCGLJHRMYFTNPL-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB COc1ccccc1CCCNC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1 225168691 KWNUUEXXICHWPL-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB COC(=O)c1ccccc1NC(=O)C[C@H](NS(C)(=O)=O)c1ccc(OC)cc1 225956445 UXXWSINMEAAGRC-KRWDZBQOSA-N 406.460 2.101 0 40 HEAB CN(C)c1cc(N2CCC[C@](O)(CNCc3ccc(OCCF)cc3)C2)ncn1 257264886 LWJVFUJKSKLTER-NRFANRHFSA-N 403.502 2.012 0 40 HEAB COc1ccccc1OC[C@@H](C)NC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O 260767929 QXEIHYHFKYROJZ-BEFAXECRSA-N 406.504 2.211 0 40 HEAB COc1ccc(NC(=O)c2nnc3n2C[C@H]2CN(C(=O)c4ccoc4C)C[C@H]2C3)cc1 306141022 VJFFTEKZHQQLAN-HUUCEWRRSA-N 421.457 2.385 0 40 HEAB Cc1cc(NC(=O)CN(C)c2ccc(F)c(Cl)c2)n([C@@H]2CCS(=O)(=O)C2)n1 537412524 VCWVBDARHDHFKI-CYBMUJFWSA-N 414.890 2.419 0 40 HEAB CCc1cccc(CC)c1NC(=O)Cn1nnc(-c2ccc(C)cc2-n2cnnn2)n1 1361498 PESPPQXRJSCSHX-UHFFFAOYSA-N 417.477 2.388 0 40 HEAB COc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)cc1OC 3301999 DOFIXFFWUIFCSK-VMPITWQZSA-N 413.426 2.348 0 40 HEAB CC(C)CNC(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 3315416 XEBOSKVFLXSKPL-UHFFFAOYSA-N 404.488 2.094 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c1C 3516464 PDGCYYCBFAIMOK-ZDUSSCGKSA-N 416.430 2.399 0 40 HEAB C[C@@H](OC(=O)Cn1nc(O)c2ccccc2c1=O)C(=O)Nc1cccc(Cl)c1 4407061 OKHSSNKPXJNRFW-LLVKDONJSA-N 401.806 2.326 0 40 HEAB COc1ccc2c3c1O[C@@H]1C(=O)[C@@H]4C[C@]5(c6c(O)ccc(O)c64)[C@H](C2)N(C)CC[C@@]315 5104825 KROKJKMFGMZGER-LDHKSXRHSA-N 405.450 2.373 0 40 HEAB NC(=O)c1nc(-c2ccccc2Cl)nc2c1[nH]c(=O)n2-c1ccc2c(c1)OCO2 5143642 ANBQHGWXGVGSFI-UHFFFAOYSA-N 409.789 2.257 0 40 HEAB COCCCn1c(=O)c2sccc2n(CC(=O)Nc2cccc(C(C)=O)c2)c1=O 6679208 MJRLNAXKIISXSX-UHFFFAOYSA-N 415.471 2.103 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(CO)c3)cc2)C[C@H](C)O1 8166042 AFTDOUNXCFUCNN-GJZGRUSLSA-N 404.488 2.229 0 40 HEAB C[C@@H]1Cc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 8196514 AWVATEDBPFXBNN-MRXNPFEDSA-N 416.499 2.064 0 40 HEAB Cc1ccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2S(C)(=O)=O)cc1 9517159 IBGZECLZJGGTBV-GOSISDBHSA-N 407.517 2.477 0 40 HEAB O=C(Cn1nc(-c2ccccc2)oc1=O)N1CCC(C(=O)N2CCCCCC2)CC1 9950156 KHSMNRHKNOWJNU-UHFFFAOYSA-N 412.490 2.145 0 40 HEAB O=C(NCCCn1ccnc1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 9956597 UKGWBQQZSSYQFR-UHFFFAOYSA-N 424.526 2.450 0 40 HEAB COc1ccccc1/C=c1\sc2n(c1=O)[C@@H]1c3ccccc3O[C@](C)(N=2)[C@@H]1C(C)=O 9971338 SXRYTOOFMQJHOE-WNQCGMMGSA-N 420.490 2.284 0 40 HEAB O=C(c1ccco1)N1CCN(C(=O)C2CCN(C(=O)c3cccs3)CC2)CC1 10220108 RQBFOUIDJALBEP-UHFFFAOYSA-N 401.488 2.178 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCCN1CCCCC1 10279697 RAAWJLOQYWGFRJ-UHFFFAOYSA-N 409.552 2.086 0 40 HEAB COC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)NC(C)C)c2)s1 11181486 MEGBNXCNOMOEMK-UHFFFAOYSA-N 412.489 2.482 0 40 HEAB CN1CCN(c2ncc(-c3cccnc3)c([C@H]3CCCN(C(=O)C4CC4)C3)n2)CC1 12120590 QZBGJLIIZCODGP-IBGZPJMESA-N 406.534 2.406 0 40 HEAB C[C@H](Cn1nnc2ccccc21)NC(=O)c1ccc(N2CCCCS2(=O)=O)cc1 12141913 MKJHOWODMWMJSO-OAHLLOKOSA-N 413.503 2.180 0 40 HEAB O=C(Cn1nnc(-c2cccc(Cl)c2)n1)N1CCN(c2ccc(F)cc2)CC1 12562887 NALISUIFNDAXQQ-UHFFFAOYSA-N 400.845 2.481 0 40 HEAB CC[C@H](C)NC(=O)CN(CC(=O)N[C@H](C)CC)S(=O)(=O)c1ccc(Cl)s1 12764974 OGYIMHOLXZNWQB-TXEJJXNPSA-N 423.988 2.222 0 40 HEAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3ccc(OCC(N)=O)cc3)c2C)no1 12814619 PIZAOJZQWQXXBY-UHFFFAOYSA-N 411.414 2.294 0 40 HEAB Cc1cc(NC(=O)CN2CCN(C(=O)c3ccccc3Br)CC2)no1 12912401 JDMFTCUOPKINFR-UHFFFAOYSA-N 407.268 2.142 0 40 HEAB CC(C)CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1 13624385 GPLCCEWMYKDEBV-QGZVFWFLSA-N 421.563 2.376 0 40 HEAB O=C(Cc1ccc2c(c1)CCO2)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 14344914 LSNYEXSPTDULNA-OQLLNIDSSA-N 412.511 2.309 0 40 HEAB COc1ccc(C(=O)NC(=S)Nc2nnn(CC(C)C)n2)cc1Br 17089467 OLAMLZJIOUFOPO-UHFFFAOYSA-N 413.301 2.227 0 40 HEAB Cn1cc(-c2ccc([C@H]3CN(C(=O)Cn4cnc5ccccc54)CCO3)nc2)cn1 19693815 LWCFLOMVVUSSKL-OAQYLSRUSA-N 402.458 2.432 0 40 HEAB CCc1noc(C)c1C(=O)N1CCC[C@@H]1c1ccc(C(=O)N2CCN(C)CC2)cn1 19708745 QMPIMQGAOVOMJX-LJQANCHMSA-N 411.506 2.305 0 40 HEAB Cc1ccc(NC(=O)c2cc(C(C)C)c3nncn3n2)cc1S(=O)(=O)NC(C)C 19716277 YLPCCWWBIFVLSU-UHFFFAOYSA-N 416.507 2.495 0 40 HEAB Cc1nc(N)cc(CC2CCN(S(=O)(=O)c3cn(CC(C)C)nc3C)CC2)n1 19758816 VAMVELGWEIDKFH-UHFFFAOYSA-N 406.556 2.172 0 40 HEAB CCOC(=O)c1nn(-c2cccc(Cl)c2)c2nnc(Cc3cccnc3)c(=O)n12 19897638 URKMMRLVGQIJRC-UHFFFAOYSA-N 410.821 2.091 0 40 HEAB CN1CCC(N2C[C@@H]3C[C@H](C2)c2c(NC(=O)c4ccccn4)ccc(=O)n2C3)CC1 20503709 FVJHGFKBTGWITM-DLBZAZTESA-N 407.518 2.009 0 40 HEAB biogenic,in-vitro O=C(COc1ccc2c(c1)OC1(CCCCC1)CC2=O)NCCN1CCOCC1 20625178 NRBFOZMBFPOLPU-UHFFFAOYSA-N 402.491 2.182 0 40 HEAB Cc1ccc(CNC(=O)C(=O)N[C@@H](C)[C@@H](c2cccs2)N2CCOCC2)cc1 23180775 IJRQGJOTYOVKQH-LPHOPBHVSA-N 401.532 2.251 0 40 HEAB CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)NCC2(c3ccccc3)CCC2)c1 23627275 OFLBIIQPEZSRKB-UHFFFAOYSA-N 416.499 2.453 0 40 HEAB O=S(=O)(N[C@H](CN1CCOCC1)c1ccccc1)c1ccc2c(c1)OCCCO2 23846131 GYQUNWQMTYZFPE-LJQANCHMSA-N 418.515 2.200 0 40 HEAB Cc1ccccc1CN1CCCN(C(=O)[C@H](Cc2ccccc2)n2cnnn2)CC1 27389970 GTUAQWBLMZIFIK-QFIPXVFZSA-N 404.518 2.500 0 40 HEAB COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCN(Cc2ccccc2)CC1 29066468 HWHGPTBGFHRYBV-UHFFFAOYSA-N 417.531 2.046 0 40 HEAB CCOC(=O)C1=C(CN(CC)C[C@H]2COc3ccccc3O2)NC(=O)N[C@@H]1CC 31173735 BIUHEPAKNXWRLX-LSDHHAIUSA-N 403.479 2.057 0 40 HEAB C[C@H](OC(=O)c1ccc(-n2cncn2)cc1)C(=O)c1ccc(NS(C)(=O)=O)cc1 32736236 LSLJAZRLJFXUDF-ZDUSSCGKSA-N 414.443 2.067 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(F)cc3F)CC2)cc1 34866226 ZZWOQCLRBXDPDO-UHFFFAOYSA-N 409.458 2.218 0 40 HEAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[C@@H](O)COC[C@@H]1CCCO1 34872011 QNPZHTCTRWGUDI-ZFGGDYGUSA-N 424.497 2.233 0 40 HEAB CCn1c(SCC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)nc2ccccc21 35769655 WKKULYLVUHJNKF-UHFFFAOYSA-N 417.579 2.207 0 40 HEAB COc1ccc(S(=O)(=O)N2CC(=O)N3CCc4ccccc4[C@H]3C2)cc1Cl 36108745 MEBALSKHVYHCQX-QGZVFWFLSA-N 406.891 2.479 0 40 HEAB Cc1c(C(=O)OCC(=O)NCC(F)(F)F)sc2nc3n(c(=O)c12)CCCCC3 39608807 LAZBCLGMDDXJOH-UHFFFAOYSA-N 417.409 2.328 0 40 HEAB COC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1 40071077 DVFSLGZDRQMWOG-YLJYHZDGSA-N 408.454 2.175 0 40 HEAB C[C@@H]1CN(c2ccc(NS(=O)(=O)c3ccc(C(N)=O)cc3)cc2F)C[C@@H](C)O1 40152618 SSSZEZIRYYJFCC-CHWSQXEVSA-N 407.467 2.339 0 40 HEAB COc1ccccc1N1CCN(C[C@@H](O)COCCOc2ccc(F)cc2)CC1 41690261 OYAZWPNFXZROKZ-LJQANCHMSA-N 404.482 2.413 0 40 HEAB COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(C)(=O)=O)c1 44847489 VAQBWRPTKRRXOW-ZDUSSCGKSA-N 410.467 2.486 0 40 HEAB Cc1ccccc1Cn1nc2ccc(S(=O)(=O)N3CCC(C)CC3)cn2c1=O 49407963 BPKICCRMTQPEMW-UHFFFAOYSA-N 400.504 2.273 0 40 HEAB COc1ccccc1COC[C@@H](O)CN1CCN(Cc2cn3ccccc3n2)CC1 58010150 MSXKKNTULQHTCF-NRFANRHFSA-N 410.518 2.038 0 40 HEAB CCOC(=O)N1CCN(C(=O)C2CN(c3nc4ccc(OC)cc4s3)C2)CC1 62023120 UVVZKPSJFBPDSV-UHFFFAOYSA-N 404.492 2.042 0 40 HEAB COc1ccc(NC(=O)CN2CCC3(CC2)NC(c2ccccn2)=NO3)cc1Cl 67317416 YDQSGKNSUFXDAL-UHFFFAOYSA-N 415.881 2.456 0 40 HEAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CC(OCCCc3ccccc3)C1)C2=O 72312721 KKZJBOJTMSUGNJ-UZUQRXQVSA-N 413.518 2.347 0 40 HEAB Cc1ccc(O[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 89636870 HRINQQPEAPLZAQ-INIZCTEOSA-N 406.479 2.435 0 40 HEAB CC(C)CNC(=O)[C@H]1Cn2ccnc2C2(CCN(C(=O)c3cccs3)CC2)O1 96036800 IFYDLEFLMSHMHU-OAHLLOKOSA-N 402.520 2.247 0 40 HEAB CCN(CC)C(=O)CN1CCN(CC(=O)Nc2cccc(Cl)c2Cl)CC1 96992815 PSHBWICWOQUWHI-UHFFFAOYSA-N 401.338 2.418 0 40 HEAB C[C@H](NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C)[C@@H]1C[C@@H]2CC[C@@H]1C2 103063929 VURUUZFRBGNENC-JLNYLFASSA-N 422.576 2.254 0 40 HEAB CCOC(=O)C1CCN(C(=O)c2ccc(N(C)S(C)(=O)=O)cc2Cl)CC1 222514246 MCJKAPFPDWVZPW-UHFFFAOYSA-N 402.900 2.151 0 40 HEAB COc1cccc(OCCNC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)c1 223690858 AXZVZPAIWPCWJW-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB Cc1ccccc1NC(=O)[C@@H]1[C@H]2C=C[C@]3(O2)[C@@H](C(=O)NC(C)(C)C)N(C2CC2)C(=O)[C@H]13 245230129 LZADWEVCNDFKDJ-BERAWNTRSA-N 423.513 2.161 0 40 HEAB CCN1CCC[C@@H]1CNC(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2cccnc2N1 253596228 ORHZLBSCYCIDCT-ZIGCFVQYSA-N 411.550 2.360 0 40 HEAB C[C@H](NC(=O)[C@H](C)N(c1ccccc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 260953279 ZUQREMVNTOEHRN-GJZGRUSLSA-N 424.544 2.122 0 40 HEAB COc1ncccc1CN1C[C@@H]2Cc3nnc(C(=O)Nc4ccccc4)n3C[C@H]2C1 306134893 OAXNZVPTDXQVMK-DLBZAZTESA-N 404.474 2.238 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCOC)Cc2ccccc2)cc1 408636413 PZYPTCIHPKSWTF-UHFFFAOYSA-N 420.531 2.429 0 40 HEAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC3Cc4ccccc4C3)n(C)c2)C1 545827466 KAVCMNACOMSIOE-HNNXBMFYSA-N 401.532 2.343 0 40 HEAB CNC(=O)c1sc2nc(C3(C)CCN(C(=O)CN4CCCC4)CC3)ccc2c1N 585182365 PRQMCIPBQVKKBB-UHFFFAOYSA-N 415.563 2.214 0 40 HEAB Cc1cc(C)n(-c2ccc(N3CCN(c4ncc(Br)cn4)CC3)nn2)n1 1888876253 VJLRRJMJGRUFAZ-UHFFFAOYSA-N 415.299 2.158 0 40 HEAB Cn1cc(C(=O)N2CCC(c3ccc4cc(-c5cncnc5)cnc4n3)CC2)nn1 1889028864 NDSJUZWJIUJERD-UHFFFAOYSA-N 400.446 2.235 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CC3(C[C@H](N4CCCCC4)CS3)C2)c1 2056224218 LWXLYWUWFMNMFW-HNNXBMFYSA-N 412.577 2.438 0 40 HEAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)CCC4=O)cc3)CC2=O)cc1 1461417 XBADFKGCXDNSDK-CQSZACIVSA-N 408.410 2.307 0 40 HEAB Cc1ccc(C)c(N2CCN(C(=O)CCCn3c(=O)[nH]c4ccccc4c3=O)CC2)c1 2952209 QWZRJCXBHZKWCO-UHFFFAOYSA-N 420.513 2.436 0 40 HEAB CNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl 3248333 UBJTXCRUEVNEFM-UHFFFAOYSA-N 422.890 2.384 0 40 HEAB Cc1c(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c(=O)n(-c2ccccc2)n1C 3316974 LWENTHVWQXPAGZ-UHFFFAOYSA-N 409.398 2.009 0 40 HEAB CC(C)CN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)[C@@H]1CCS(=O)(=O)C1 4164960 ATSZEVWKQUVFOC-QGZVFWFLSA-N 420.531 2.315 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1 4569221 DXEZIYVOOHKIJY-SFHVURJKSA-N 415.515 2.211 0 40 HEAB CCCn1c(C)cn2c3c(=O)n(CC(=O)c4ccc(Cl)cc4)c(=O)n(C)c3nc12 4912570 KHNIQNULKXRARK-UHFFFAOYSA-N 413.865 2.404 0 40 HEAB Cc1cc(S(=O)(=O)N2C[C@H](C(N)=O)Oc3ccccc32)ccc1Br 7307297 PJOHSFXSQVTJFI-OAHLLOKOSA-N 411.277 2.199 0 40 HEAB Cc1ccc(S(=O)(=O)n2ccn(CC(=O)Nc3cccc(Cl)c3)c2=O)cc1 7494893 UGWKYEPDAFJEET-UHFFFAOYSA-N 405.863 2.487 0 40 HEAB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCN2C(=O)c3ccccc3C2=O)cc1 7736129 MERCMSGHQFGMDH-TZIYXEQSSA-N 408.410 2.010 0 40 HEAB O=C(O)[C@H]1Sc2[nH]c(=O)sc2[C@H]2c3cc(Br)ccc3OC(=O)[C@@H]12 9075412 YADKFDAQGLEUEA-XKSSXDPKSA-N 414.258 2.425 0 40 HEAB Cc1csc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccco3)n2C)n1 9328869 NXHDWHNHSPKOOU-JTQLQIEISA-N 406.493 2.222 0 40 HEAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCC(=O)N3CCCC3)c2)c1 9678382 DPEAEAFSVUCDOB-UHFFFAOYSA-N 401.488 2.148 0 40 HEAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N[C@H](C(N)=O)c1ccccc1 10268623 OLRUTZITWFSTCQ-HNNXBMFYSA-N 420.395 2.035 0 40 HEAB CCOC(=O)c1ccc(NC(=S)NCc2ccc(N3CCN(C)CC3)nc2)cc1 10940479 ZCNPXDMFVCOIQU-UHFFFAOYSA-N 413.547 2.497 0 40 HEAB O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1 10976315 HAUKNCIZQZQRLH-UHFFFAOYSA-N 420.513 2.424 0 40 HEAB COc1ccc(NC(=O)CCNS(=O)(=O)c2cccc(C(C)=O)c2)c(OC)c1 11595645 FCKZYFOCIROTKP-UHFFFAOYSA-N 406.460 2.214 0 40 HEAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2n1 12276491 OWLFDYVVKHOJSX-LLVKDONJSA-N 405.446 2.296 0 40 HEAB CNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)s2)C1 12763402 YVNYBFDORWGZKG-AWEZNQCLSA-N 421.544 2.456 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3cccs3)CC2)cc1 12783987 DCSLMKSPZIMGGL-UHFFFAOYSA-N 421.544 2.209 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCCC3)CC2)cc1 12860233 IGGQSDBWDUBYFZ-UHFFFAOYSA-N 423.579 2.088 0 40 HEAB CCOC(=O)[C@H]1CSCCN1S(=O)(=O)c1ccc(Br)c(C)c1 12944112 JUTAXYRIGQQNRJ-CYBMUJFWSA-N 408.339 2.427 0 40 HEAB CCOC(=O)N1CCN(C(=O)CN2CCC[C@H]2c2cc(OC)ccc2OC)CC1 15312497 JKKLOCQPUOIZAP-SFHVURJKSA-N 405.495 2.141 0 40 HEAB Cc1cc(C)n(CC(=O)N2CCC[C@H](N(C)S(=O)(=O)c3cccc(F)c3)CC2)n1 19749666 RUYXAZUAOVPWRG-SFHVURJKSA-N 422.526 2.341 0 40 HEAB CNc1nc(C2CCN(C(C)=O)CC2)nc2c1CCN(C(=O)Cc1ccccc1)C2 19752985 JOHROMIPFMQFSZ-UHFFFAOYSA-N 407.518 2.372 0 40 HEAB Cc1cnc(C(=O)N2CCC(Cc3nn(C)cc3C(=O)NC3CCCC3)CC2)cn1 19756420 KLOHYMVJZHGRIQ-UHFFFAOYSA-N 410.522 2.286 0 40 HEAB CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@H]1c1ccccc1 20283522 PTJPAGULZLVAHF-NRFANRHFSA-N 421.501 2.075 0 40 HEAB CCOc1ccccc1CCCNC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1 20456483 AEVDQXAEQLWSLV-FQEVSTJZSA-N 418.515 2.361 0 40 HEAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCCC4)nc(N)c32)cc1 20674012 DTDYLPUNBWPFCQ-OAHLLOKOSA-N 423.477 2.072 0 40 HEAB COc1ccc([C@@H](c2sc3ncnn3c2O)N2CCC3(CC2)OCCO3)cc1 22609431 GJHIZCRVWUMKRL-HNNXBMFYSA-N 402.476 2.433 0 40 HEAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(N2CCOCC2)nc1 22995309 VGYHBEDGGJLNDY-UHFFFAOYSA-N 424.482 2.219 0 40 HEAB O=C(Cn1nc2c(c1NC(=O)c1ccccc1F)CSC2)NC[C@@H]1CCCO1 23139074 AXRDGYVZJOUMOI-LBPRGKRZSA-N 404.467 2.317 0 40 HEAB COc1ccc(CCNC(=O)N(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1OC 24690845 YXJCSRKFDKTQBN-AWEZNQCLSA-N 421.519 2.296 0 40 HEAB Cn1cccc1C(=O)NCCNS(=O)(=O)c1ccc(Br)cc1Cl 24837231 TWCVWACLCYIMPA-UHFFFAOYSA-N 420.716 2.149 0 40 HEAB Cc1ccn(C(=O)C2CCN(c3ccc4nnnn4n3)CC2)/c(=N/C2CCCCC2)c1 25607455 KYRZRLPQMBPFOB-XTQSDGFTSA-N 420.521 2.419 0 40 HEAB COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2nc[nH]n2)c1 32776418 GSLUWECENIDCAR-UHFFFAOYSA-N 408.443 2.243 0 40 HEAB CC(C)n1ncc2cc(NC(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)cnc21 32845046 OKXSEMFXKKERDB-NRFANRHFSA-N 406.446 2.418 0 40 HEAB CCC(=O)Nc1nnc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)s1 35316129 XTBKKDFSDOBEKG-UHFFFAOYSA-N 409.512 2.467 0 40 HEAB CC(C)(C)OC(=O)N[C@@H](CCSC[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)O 38528840 IFBKMIZPKGMIEK-QWRGUYRKSA-N 422.500 2.066 0 40 HEAB CC(C)Oc1cccc([C@@H](C)NC(=O)C2CCN(c3ccc4nnnn4n3)CC2)c1 40112760 DQDSAUMPPDVZEF-OAHLLOKOSA-N 409.494 2.400 0 40 HEAB CCOc1ccc(CNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 44912715 KXRWIHCHABEDEF-IBGZPJMESA-N 404.488 2.237 0 40 HEAB Cc1ccc(NC(=O)Cn2nc3c(N4C[C@@H](C)C[C@H](C)C4)nccn3c2=O)c(F)c1 49400261 COMADINVLBLORS-GJZGRUSLSA-N 412.469 2.460 0 40 HEAB COc1cc2nc(C)n(CC(=O)NCCn3ccc4ccccc43)c(=O)c2cc1OC 72325815 VHXIUAIDQVHELD-UHFFFAOYSA-N 420.469 2.493 0 40 HEAB biogenic O=S(=O)(Nc1cnc(N2CCN(c3ccccn3)CC2)nc1)c1cccs1 77196722 VIZNDJZVBRBKMS-UHFFFAOYSA-N 402.505 2.061 0 40 HEAB CCOC(=O)c1sc(NC(=O)[C@@H]2CC(=O)N(C)C2)nc1-c1ccc(OC)cc1 79484743 QIBWLHPLXDKWNJ-GFCCVEGCSA-N 403.460 2.412 0 40 HEAB Cc1cccc(OCCNC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)c1C 223967655 VVBSBJFBVHQTFS-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB Cc1ccc(C)c(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1 224022446 QBTFZGMGFKGREL-IBGZPJMESA-N 404.488 2.026 0 40 HEAB COc1ccccc1OC[C@H](C)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C 225683775 WROZMRJTEVGEMJ-LBPRGKRZSA-N 408.501 2.354 0 40 HEAB Cc1cc(C)n(CC(=O)N2CCO[C@@H](c3cccc(Cc4ccccc4)n3)C2)c(=O)n1 257228485 FUBPQXCFRWYWFP-JOCHJYFZSA-N 418.497 2.446 0 40 HEAB CCOCCOc1ccc(CN(C)C[C@]2(O)CCCN(c3ncccn3)C2)cc1 257239736 HQPIYEDOHXAPLF-JOCHJYFZSA-N 400.523 2.355 0 40 HEAB CS(=O)(=O)N1CCC(c2cnc(N3C(=O)OC[C@@H]3Cc3ccccc3)cn2)CC1 257316201 VEOSBJCEKDBRCQ-KRWDZBQOSA-N 416.503 2.184 0 40 HEAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@@H]1CCN(c2ccc3nncn3n2)C1 390830777 NHXDKEHPJLEQDK-CQSZACIVSA-N 400.870 2.330 0 40 HEAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)Cc1ccc(F)cc1 408618097 CPWRPGNITHHDAL-UHFFFAOYSA-N 423.485 2.075 0 40 HEAB O=C(NCC1CC1)c1nnc2n1CC[C@]1(CC2)CCN(C(=O)Cc2ccccc2)C1 585106769 DDWZQSSMCICEOD-QHCPKHFHSA-N 407.518 2.216 0 40 HEAB CC(C)CNC(=O)[C@@H]1CC(=O)N(C)CCCCCCOc2ccccc2C(=O)N1 1615158239 LDUOHJPIXMALHE-SFHVURJKSA-N 403.523 2.359 0 40 HEAB O=C(O)CNC(=O)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)cc1 2270763 JYIYOIFDGIEREV-GDNBJRDFSA-N 403.232 2.421 0 40 HEAB NC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)sc2c1CCC2 2653234 ZUCFQWLEIZQGKQ-UHFFFAOYSA-N 419.528 2.373 0 40 HEAB O=C(OCc1cc(=O)n2cc(Br)ccc2n1)[C@@H]1COc2ccccc2O1 2658352 YCIAZMYXKCPONB-HNNXBMFYSA-N 417.215 2.340 0 40 HEAB CC(=O)c1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1 3330248 SYJWNNMJEFWNPX-UHFFFAOYSA-N 408.501 2.475 0 40 HEAB Cc1ccc(C(=O)NCC(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)s1 3458391 LZQPBWSYAXKSRZ-GFCCVEGCSA-N 404.444 2.128 0 40 HEAB CC(C)[C@H](NC(=O)CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)C(=O)O 4090555 QKEGZGRWAZVUOL-HKUYNNGSSA-N 415.490 2.161 0 40 HEAB biogenic COc1cc([C@H]2[C@H](C(=O)OC(C)C)[C@@](C)(O)CC(=O)[C@@H]2C(=O)OC(C)C)ccc1O 4112413 FWDVEWRYQLATFP-MOXWOTFGSA-N 422.474 2.344 0 40 HEAB COc1cc([C@@H](CC(=O)O)NC(=O)c2ccc(Cl)cc2)ccc1OCC(N)=O 5558445 YUOHBXOFVSIDQW-CQSZACIVSA-N 406.822 2.159 0 40 HEAB O=C(COC(=O)CCNS(=O)(=O)c1ccccc1)Nc1ccc(F)cc1Cl 7477091 CLKRPKASDOPPSY-UHFFFAOYSA-N 414.842 2.329 0 40 HEAB CCCn1c(N)c(C(=O)CN2CCCCC[C@@H]2c2ccc(OC)cc2)c(=O)[nH]c1=O 8184733 MTSXCKDRNTZOGE-QGZVFWFLSA-N 414.506 2.337 0 40 HEAB O=C(NCc1ccccc1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(C2(O)CCCCC2)nn1 8298177 GROLWNPWEWOPBT-NJYVYQBISA-N 423.561 2.457 0 40 HEAB biogenic,in-vitro CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 9827407 YZEFPBPPXQMJHV-UHFFFAOYSA-N 416.425 2.261 0 40 HEAB CC1(C)C(=O)N=C(S)N2C(=O)C[C@@H](C(=O)Nc3cccc(Cl)c3Cl)N21 10153661 NEWFZAABNFFGAX-VIFPVBQESA-N 401.275 2.354 0 40 HEAB CCc1ccccc1N1C[C@H](C(=O)NCc2cccc(NS(C)(=O)=O)c2)CC1=O 11359795 COFFSDIKHSFBKA-QGZVFWFLSA-N 415.515 2.290 0 40 HEAB C[C@@H](C(=O)N1CCC(c2c(S(C)(=O)=O)cnc3ncnn23)CC1)c1ccccc1 12118879 YPEGNIHFVIFRDF-CQSZACIVSA-N 413.503 2.038 0 40 HEAB CCc1cc(O)n2nc([C@@H]3CCCN3C(=O)Cn3ncc4ccccc4c3=O)cc2n1 12154095 HIAMDEWXYHQMGV-SFHVURJKSA-N 418.457 2.071 0 40 HEAB O=C(NC[C@H]1COCCO1)C1(C[C@@H]2CC(c3cccc(F)c3)=NO2)CCOCC1 12157012 JPIGIOBBUHXWMV-ROUUACIJSA-N 406.454 2.037 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)c2cc(C)n(C3CC3)c2C)CC1 14022889 LTGFMLZYICHQBV-UHFFFAOYSA-N 420.535 2.234 0 40 HEAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NCCc1ccc(OC(F)F)cc1 14242053 DFVPQJPGORXAOB-LBPRGKRZSA-N 416.421 2.453 0 40 HEAB COc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 15014069 NAOABEWRPWYRCA-UHFFFAOYSA-N 424.906 2.300 0 40 HEAB CN(CC(=O)NCc1ccc(Cn2cccn2)cc1)S(=O)(=O)c1ccc(F)cc1 16302269 PNILUHSLZUAEGO-UHFFFAOYSA-N 416.478 2.007 0 40 HEAB Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CC[C@@]2(CCc3ccccc3C(=O)N2)C1 19577596 ZZJARXJWEOFARG-IBGZPJMESA-N 424.473 2.404 0 40 HEAB Cc1nc(C)c(C(=O)NCCc2nc(NC3CC3)ncc2C(=O)N2CCCC2)s1 19697762 VASVBPKWHWOTCI-UHFFFAOYSA-N 414.535 2.333 0 40 HEAB CC(C)N1CCCc2cc(-c3cncn3CCN[C@@H]3CCS(=O)(=O)C3)ccc21 19719575 RMPIELIJKVAAPZ-LJQANCHMSA-N 402.564 2.488 0 40 HEAB CC(=O)NCc1ccc(C(=O)COC(=O)CCn2c(=O)oc3ccccc32)s1 23298597 PGSSDLBDSMFJDD-UHFFFAOYSA-N 402.428 2.108 0 40 HEAB CN(C)c1nc(N)nc(COC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)n1 24890887 ZXXBSPRRNFZDGM-QGZVFWFLSA-N 420.473 2.124 0 40 HEAB CN(C)[C@H](CNC(=O)[C@@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1)c1ccsc1 25816210 HGLAQTAOYCZVRG-KSZLIROESA-N 421.563 2.449 0 40 HEAB O=S(=O)(NCCCN1CCO[C@H](c2ccccc2)C1)c1ccc2c(c1)OCCO2 36700258 XDNXAHBXWBTJHO-NRFANRHFSA-N 418.515 2.200 0 40 HEAB O=C(CN1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1)N1CCCC1 40097085 PVVSYHOZWGDWSO-UHFFFAOYSA-N 400.401 2.357 0 40 HEAB CCOC(=O)c1c(C)n[nH]c1S(=O)(=O)N(C)Cc1ccc(Br)cc1 40151535 WPUUQRJPGUZNBH-UHFFFAOYSA-N 416.297 2.478 0 40 HEAB CCc1nn2c(nnc3c(=O)n(CCCN4CCOCC4)ccc32)c1-c1ccccc1 40390855 HCUXBLUOPZCDAP-UHFFFAOYSA-N 418.501 2.391 0 40 HEAB COC(=O)c1ccc(C)c(S(=O)(=O)NCc2cccc(CN3CCOCC3)c2)c1 47266640 XBVAVMNVNNDCDV-UHFFFAOYSA-N 418.515 2.092 0 40 HEAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)NC[C@@H]3CCCO3)c2=O)c1 57492113 RVMYFUFJNQPHCJ-INIZCTEOSA-N 413.499 2.126 0 40 HEAB COc1cccc(N2CCN(c3ncc(C(=O)NCc4ccccc4)c(N)n3)CC2)c1 67336449 PXGFKPPUXPQIFF-UHFFFAOYSA-N 418.501 2.324 0 40 HEAB COc1ccc(CCS(=O)(=O)NCC2CCN(C(=O)c3cccnc3)CC2)cc1 70921582 YLMZLJSAVICJLA-UHFFFAOYSA-N 417.531 2.105 0 40 HEAB Cc1ccc(C)c(OCC(=O)N2CCC[C@@H](c3n[nH]cc3NS(C)(=O)=O)C2)c1 95998656 QJFRRRCNESIYFR-OAHLLOKOSA-N 406.508 2.183 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)NCc2nn(C3CCCC3)c3c2CCCC3)CC1 96099231 XTSFVEDJFWWKCP-UHFFFAOYSA-N 408.568 2.165 0 40 HEAB COc1cccc(CN2Cc3ccccc3[C@]23CO[C@@H](C(=O)NCCN(C)C)C3)c1 96143940 JCOMOFLPPAQMMC-VWNXMTODSA-N 409.530 2.373 0 40 HEAB CC(C)NC(=O)N1CC[C@H](c2nnc3ccc(C(=O)NCCc4ccncc4)cn23)C1 96156229 KHWHKMWVFOXMAW-KRWDZBQOSA-N 421.505 2.004 0 40 HEAB C[C@H](CC(=O)Nc1cccc(C(F)(F)F)c1)NC[C@H](Cc1cnn(C)c1)C(N)=O 97139563 QITJCDXIIJWWHG-OCCSQVGLSA-N 411.428 2.090 0 40 HEAB C[C@@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)[C@H]1C[C@H]2CC[C@H]1C2 102251558 XVEDIQTWALXESI-WBTNSWJXSA-N 410.511 2.401 0 40 HEAB O=C(CSc1nc(=O)cc(O)n1C1CCCC1)NCc1ccc2c(c1)OCO2 102796624 WJIKDNRDMHZDCT-UHFFFAOYSA-N 403.460 2.201 0 40 HEAB CCOc1ccc(NC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)cc1S(=O)(=O)N1CCOCC1 103125721 DCXABSAMUNTPHR-YQQAZPJKSA-N 406.504 2.257 0 40 HEAB CC(=O)N1CCCN(C(=O)[C@H]2C[C@H]3CC[C@H]2C[C@@]32NC(=O)c3ccccc3O2)CC1 247947865 PKJGNLOKRCDANF-ZQYRFBGISA-N 411.502 2.022 0 40 HEAB C[C@H]1CN(c2ncc3c(n2)[C@@]2(CCN(Cc4nccs4)C2)COC3)C[C@@H](C)O1 253602439 BMXZIRGMECJYSX-QEEYODRMSA-N 401.536 2.221 0 40 HEAB Cc1cc(C(=O)NC[C@]2(c3ccccc3)CC[C@@H](O)[C@H](N3CCOCC3)CC2)on1 257221879 DQXSPTHHSXVKMC-TXTKFYIRSA-N 413.518 2.287 0 40 HEAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCC(N)=O)CCOCC2)c1 257312743 UPIQWUJMEZGUBQ-UHFFFAOYSA-N 400.450 2.442 0 40 HEAB O=C1N(Cc2cccnc2)CCO[C@]12CN(Cc1ccco1)C[C@H]2c1cccnc1 306142992 XQBGGIKSYJMMEF-GMAHTHKFSA-N 404.470 2.467 0 40 HEAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)CCc2ccccc2)cc1 408595880 VWGIZAHKCRICQP-KRWDZBQOSA-N 420.531 2.128 0 40 HEAB COC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)CC1 408700580 IGHICHOLUSSUMS-HNNXBMFYSA-N 412.552 2.370 0 40 HEAB CN(C)c1ccc(CC(=O)N2CCC3(CC2)CO[C@@H](CN2CCC[C@H]2CO)C3)cc1 585103056 BVRTUHCBJUQJPG-FCHUYYIVSA-N 415.578 2.150 0 40 HEAB CC(=O)NCC(=O)N1CCC[C@@H]1C(=O)NC[C@H](C)c1c(Cl)cccc1Cl 590674967 FPIXPSBFWODFFY-XHDPSFHLSA-N 400.306 2.340 0 40 HEAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCn1cccc1 604419268 CPLCETLWOYVGAV-OAQYLSRUSA-N 400.438 2.419 0 40 HEAB Cc1nc2sc3c(c2c2nc(C(=O)NCCCN(C)C)nn12)CC(C)(C)OC3 2235940 ZZEKEGOQCWYWJQ-UHFFFAOYSA-N 402.524 2.180 0 40 HEAB Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccccc3Br)nc2n1 3517189 YGDIYQVYPPALOI-UHFFFAOYSA-N 404.224 2.299 0 40 HEAB COCCCNC(=S)N(CCCN(C)C)Cc1cc2ccc(OC)cc2[nH]c1=O 4161997 UWJZFFUJDVQNOM-UHFFFAOYSA-N 420.579 2.201 0 40 HEAB CC(=O)Nc1ccc(OCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 4349657 CZQVKMUJHIGQLI-SFHVURJKSA-N 402.472 2.244 0 40 HEAB CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCOCCOCCOCC1 4661962 KPEDYLLPDWUULH-HXUWFJFHSA-N 422.522 2.220 0 40 HEAB Nn1c(SCC(=O)NCc2ccco2)nnc1-c1ccccc1Br 4786972 VNDSILKAEOJRKO-UHFFFAOYSA-N 408.281 2.423 0 40 HEAB C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1 5803181 FUGPYPIOAUWOPQ-VXGBXAGGSA-N 422.956 2.260 0 40 HEAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O 5895269 UMGJVQNNPWBSJB-XMMPIXPASA-N 420.513 2.279 0 40 HEAB Cc1ccc(N2CCn3c2nn(CC(=O)Nc2ccc(Cl)cc2)c(=O)c3=O)cc1 8849858 JHNYSYOMBGQXMS-UHFFFAOYSA-N 411.849 2.157 0 40 HEAB CCCCc1ccc(NCCn2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 10049329 SGAYAHIVDSQKAW-UHFFFAOYSA-N 408.506 2.450 0 40 HEAB COc1ccc([C@@]2(C)NC(=O)N(NC(=O)CSc3nc(C)cs3)C2=O)cc1 11578107 GGYONXMETHZMAW-QGZVFWFLSA-N 406.489 2.051 0 40 HEAB CCOC(=O)C1CCN(C(=O)CCCSc2ccc(NC(=O)C3CC3)nn2)CC1 11793781 TWYAYBHACWSJKD-UHFFFAOYSA-N 420.535 2.499 0 40 HEAB CCOc1ncccc1C(=O)N1CCC2(CC1)CNC(=O)c1cc(OC)ccc1O2 12227145 TWGWZNDRHBZWKJ-UHFFFAOYSA-N 411.458 2.286 0 40 HEAB Cc1cc(C)c(OCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1 13006941 NNPMQWWNHXTHII-UHFFFAOYSA-N 414.458 2.111 0 40 HEAB CC(=O)Nc1nc(CN2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cs1 13038609 BUUHNYQBKCRFOP-UHFFFAOYSA-N 408.549 2.225 0 40 HEAB COc1ccc(OC)c([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(N)=O)cnn32)c1 13607022 NVHCRORSQNPPCN-HNNXBMFYSA-N 424.413 2.080 0 40 HEAB COc1ccc(OC)c(N(CC(=O)N2c3ccccc3C[C@H]2C)S(C)(=O)=O)c1 13613603 RSVNZSCFDWTFHV-CQSZACIVSA-N 404.488 2.448 0 40 HEAB O=C(NCCN1CCCCC1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13688567 XMLSSAHNQZVQPU-UHFFFAOYSA-N 413.971 2.343 0 40 HEAB CCOc1ccc(N2C[C@H](C(=O)N3CCN(C(=O)c4ccccc4)CC3)CC2=O)cc1 16047011 VPXXHEIQWALWFH-LJQANCHMSA-N 421.497 2.423 0 40 HEAB CCOC(=O)c1cnc(S[C@H](C)C(=O)N2CCN(c3ccccc3)CC2)nc1N 17015932 MMGGPWZFYCCMOH-CQSZACIVSA-N 415.519 2.065 0 40 HEAB C[C@@H](Sc1n[nH]c(=O)n1CCc1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 17041196 TXCYGWRCDMQIBC-CQSZACIVSA-N 423.498 2.280 0 40 HEAB Cc1c(C(=O)Nc2ccc3c(c2)CCN3S(C)(=O)=O)nnn1-c1ccccc1F 19557809 RNSBRTPFBNDZLG-UHFFFAOYSA-N 415.450 2.289 0 40 HEAB CN(C)c1ccc(NC(=S)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCOCC2)cc1 20503812 IVPDLCMZPNGMEF-BBTUJRGHSA-N 417.623 2.082 0 40 HEAB biogenic,in-vitro O=C(NCc1ccccc1Cl)C(=O)NC[C@H](c1cccs1)N1CCOCC1 23106836 FSSNYHNIFOVPKT-MRXNPFEDSA-N 407.923 2.207 0 40 HEAB Nc1nccnc1C(=O)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 24830255 CDVPCNQWKIERIY-UHFFFAOYSA-N 401.470 2.175 0 40 HEAB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)NCCOc1ccccc1 29224550 QTWZZFBHTXEVRP-IBGZPJMESA-N 402.516 2.499 0 40 HEAB COc1cccc(N2C[C@H](C(=O)NCC3(N4CCOCC4)CCCCC3)CC2=O)c1 32755569 QUPDOYQFOCKQIX-GOSISDBHSA-N 415.534 2.199 0 40 HEAB O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3cccc(O)c3)n(C[C@H]3CCCO3)c12 32834302 VQKSPJNXIDLUJG-GOSISDBHSA-N 418.453 2.486 0 40 HEAB COc1ccc(CN2CCN(C(=O)CNC(=O)NCc3ccc(C)cc3)CC2)cc1 32879732 JFNSIMSKOWIDNE-UHFFFAOYSA-N 410.518 2.147 0 40 HEAB CCOC(=O)[C@@H]1CSCCN1C(=O)c1cn(-c2ccccc2C(F)(F)F)nn1 33016127 OUIVJUGQTZSGPH-AWEZNQCLSA-N 414.409 2.407 0 40 HEAB Cc1ccc([C@@H](CNC(=O)c2csc(-c3cnn(C)c3)n2)N2CCOCC2)o1 40144122 OTVORTPSXZHREA-MRXNPFEDSA-N 401.492 2.248 0 40 HEAB CC(C)N(C)C(=O)[C@H]1CSCN1C(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1 69324822 SAHGWOFTCVUMRN-CYBMUJFWSA-N 424.466 2.362 0 40 HEAB COCCCOC1CN(CC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)C1 72312026 OOVWVIAZYWHAIW-ZDUSSCGKSA-N 410.536 2.335 0 40 HEAB COCCCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@]12CCc1ccccc1C(=O)N2 72334406 MFSUDRVPKCCBLO-WIOPSUGQSA-N 421.541 2.386 0 40 HEAB O=C(CNC(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1cccc2nsnc12 72402870 JEQHSXLMQRWHKT-UHFFFAOYSA-N 414.466 2.301 0 40 HEAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](C(C)C)N2CCC(C(=N)O)CC2)cc1 82061297 GCRWPGKAGKMKMM-KRWDZBQOSA-N 420.539 2.357 0 40 HEAB C[C@@](O)(CNS(=O)(=O)c1ccccc1Br)c1ccc2c(c1)OCO2 90594995 APKIGIUGUCFGDD-MRXNPFEDSA-N 414.277 2.364 0 40 HEAB C[C@H](CN(C)Cc1ccccc1)NC(=O)CNC(=O)c1ccc(Br)o1 95463202 YXGUQOYTOFEZDC-CYBMUJFWSA-N 408.296 2.409 0 40 HEAB O=C(Nc1c[nH]nc1[C@@H]1CCCN(S(=O)(=O)N2CCCCC2)C1)C1CCCC1 96000399 LLONGCGCHCXCNN-MRXNPFEDSA-N 409.556 2.449 0 40 HEAB Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCOCC2)c2coc3ccccc3c2=O)o1 96114142 KJOFDVGCSDGYCB-OAHLLOKOSA-N 411.410 2.141 0 40 HEAB biogenic O=C(CC[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)NCCc1nc2ccccc2[nH]1 96118509 SFYRTNPGWRZZLQ-IBGZPJMESA-N 419.485 2.165 0 40 HEAB CN(C)[C@H]1CCN(C(=O)c2ccc3nnc([C@@H]4CCN(Cc5ccccc5)C4)n3c2)C1 96156161 ZNOSZEBMGGWHQG-CTNGQTDRSA-N 418.545 2.495 0 40 HEAB CN(C)CCN(CC1CCCCC1)S(=O)(=O)c1cccc(S(C)(=O)=O)c1 97598496 CSOCRABZTVEKTB-UHFFFAOYSA-N 402.582 2.223 0 40 HEAB O=C(NCc1ccccn1)C(=O)N[C@H]1C(=O)N(Cc2ccccc2)c2ccccc21 101441015 XEOSHSWWYGIKCP-HXUWFJFHSA-N 400.438 2.102 0 40 HEAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(N4C(=O)CSC4=O)CC3)CC2=O)cc1C 206980486 YPBRYWXHDCQLOV-HNNXBMFYSA-N 415.515 2.343 0 40 HEAB COc1ccc(N([C@H](C)C(=O)N2CCc3ccccc3C2)S(C)(=O)=O)cc1OC 220229011 AGOLNFAJZWXJPM-OAHLLOKOSA-N 418.515 2.443 0 40 HEAB CN(Cc1nc(-c2cccs2)no1)C(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O 223627599 RQVNWVDZKQJNGC-INIZCTEOSA-N 420.516 2.389 0 40 HEAB COc1ccccc1N(CC(=O)NCCOc1ccccc1Cl)S(C)(=O)=O 223820659 AQMXNPXWYBZUEX-UHFFFAOYSA-N 412.895 2.310 0 40 HEAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc2c(c1)COCc1cccn1-2 225379403 TZDBDEBOUFCIOJ-UHFFFAOYSA-N 423.450 2.291 0 40 HEAB COCC(=O)N1CC[C@@H](c2nc(C)c3c(n2)N(CCc2ccccc2)C(=O)CC3)C1 257271663 MZGOALHZHXHODM-GOSISDBHSA-N 408.502 2.269 0 40 HEAB Cc1nn(C)cc1S(=O)(=O)N1[C@@H](c2ccccc2)C[C@@]2(C)[C@@H](O)[C@H](O)CCC[C@@H]12 257296864 RERVULWUHGONRS-YCXYWVQESA-N 419.547 2.145 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)N[C@H](C)COc1ccccc1C)O2 260577600 DHZKZPIZSCXOOI-OXQOHEQNSA-N 418.515 2.414 0 40 HEAB Cc1ccc(C(=O)NC[C@H]2CC[C@@]3(COCCN(Cc4cnc(C)nc4)C3)O2)cc1 306126413 DUXHJIZMVLRIJA-FYYLOGMGSA-N 410.518 2.273 0 40 HEAB CC(C)n1cc2c(n1)C1(CCN(c3ncccn3)CC1)CN(C(=O)c1ccnn1C)C2 306142466 WZWBGKPGENONFN-UHFFFAOYSA-N 420.521 2.182 0 40 HEAB COC[C@H](C)NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 408630220 PPZOQMBCQPLYGN-VIFPVBQESA-N 402.822 2.276 0 40 HEAB C[C@@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408654807 GVXVIESKTNHPCJ-UKTVDESPSA-N 404.850 2.241 0 40 HEAB Cc1ccc2nc(CN(C)CCN3CCN(Cc4ccccc4)CC3)cc(=O)n2c1 511838647 PHZOZXBUERYANO-UHFFFAOYSA-N 405.546 2.253 0 40 HEAB O=C(NCC1CCOCC1)[C@@H]1CN(C(=O)c2cc3ccccc3[nH]2)Cc2ccnn21 575402856 CTYVAGWZPBMFTB-FQEVSTJZSA-N 407.474 2.104 0 40 HEAB O=S(=O)(c1cccnc1)N1CCC2(CC1)OCC[C@@H]2CCOCC1CCOCC1 575406492 XUTPPLPSSVWSDJ-IBGZPJMESA-N 424.563 2.475 0 40 HEAB O=C1CN2CCN(S(=O)(=O)c3cccc(Cl)c3)C[C@@H]2COc2ccccc2N1 1772594807 YIXUSMKNNVRSMM-OAHLLOKOSA-N 421.906 2.046 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CC(Cn3cc(Br)cn3)C2)cc1 1889221311 NWBTWNNZHFIKOT-UHFFFAOYSA-N 400.298 2.365 0 40 HEAB Cc1cc(C)cc(NC(=O)Cn2nnc(-c3ccc(Cl)cc3-n3cnnn3)n2)c1 1361462 IBCXGAIGSQMLTR-UHFFFAOYSA-N 409.841 2.225 0 40 HEAB CCOC(=O)c1ccc(-n2c(C)cn3c4c(=O)n(CC(C)C)c(=O)n(C)c4nc23)cc1 4250693 XGWUTUKXTYPGBU-UHFFFAOYSA-N 423.473 2.280 0 40 HEAB CC/N=C1\S/C(=C\c2ccc(OCC(=O)N3CCOCC3)cc2)C(=O)N1CC 6348066 UERINBIOSUMTQV-GERRWAMXSA-N 403.504 2.236 0 40 HEAB Cc1nn(C)c(C)c1NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 7083010 OXAOKRPEJRZPQY-UHFFFAOYSA-N 417.469 2.471 0 40 HEAB O=C(COC(=O)c1c(Cl)ccc(Cl)c1Cl)N[C@@H]1CCS(=O)(=O)C1 7238958 UVPFZQWSLUSQEZ-SSDOTTSWSA-N 400.667 2.107 0 40 HEAB CCc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3cccc(C)c3)C2)cc1 8038654 BPQYULHOTPYLGY-GOSISDBHSA-N 423.469 2.233 0 40 HEAB C[C@H](NC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)c1ccc2c(c1)OCO2 8131206 ISJRCZDYTNQDNU-PSLXWICFSA-N 421.453 2.376 0 40 HEAB CCCn1c(N)c(N2CCOCC2)c(=O)n(Cc2ccc(Cl)c(Cl)c2)c1=O 8224340 YFHGENXLRTZSJY-UHFFFAOYSA-N 413.305 2.194 0 40 HEAB CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)C1=O 8312987 CVIVHRUIVNEDNT-SBUREZEXSA-N 423.469 2.190 0 40 HEAB Cc1ccc(C)c(OCC(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)c1 10223725 IYGHJNOOERGFKP-UHFFFAOYSA-N 414.414 2.345 0 40 HEAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H](c2ccccc2F)n2nnnc2N1 10232236 ZASSPMAMAVODDG-MRXNPFEDSA-N 424.348 2.045 0 40 HEAB COc1ccc(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(C)(=O)=O)c(OC)c1 10449777 XUIQZVAQBREDCC-AWEZNQCLSA-N 404.488 2.448 0 40 HEAB O=S(=O)(Nc1cccc(N2CCCCS2(=O)=O)c1)c1ccc2c(c1)OCO2 11906551 HKVRBRIMPBGQML-UHFFFAOYSA-N 410.473 2.146 0 40 HEAB CC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)cc1 12030676 XHVGFEREYGYROO-GOSISDBHSA-N 421.496 2.102 0 40 HEAB Cc1cccnc1C1(O)[C@H]2CCC[C@@H]1CN(Cc1cnc(N3CCOCC3)nc1)C2 12135238 WKUNVVSDRZZSRZ-DETIRCLXSA-N 409.534 2.136 0 40 HEAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccno4)o3)cc2)C1 12234471 ZYBNLQYWKQDCSC-GFCCVEGCSA-N 417.447 2.398 0 40 HEAB COc1ccc(N2C(=O)NC(=O)/C(=C/Nc3cc([N+](=O)[O-])ccc3OC)C2=O)cc1 14009032 RRLIVJDINLREFT-UVTDQMKNSA-N 412.358 2.191 0 40 HEAB C[C@H](NC(=O)c1ccc(=O)n(Cc2ccccc2)n1)c1ccc(-n2cncn2)cc1 14095393 PQARBCYHTVTVCC-INIZCTEOSA-N 400.442 2.363 0 40 HEAB CSCC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NC(C)C 14229508 CRKNJSAUTKCVSE-ZDUSSCGKSA-N 409.371 2.374 0 40 HEAB CN(C(=O)CN1CCc2sccc2[C@@H]1c1ccccc1)[C@H]1CCS(=O)(=O)C1 15033656 BRCLRZPQZYHMPM-JXFKEZNVSA-N 404.557 2.341 0 40 HEAB CC(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)Cc3ccc(C)cc3)[nH]c2=O)C1 19209714 FPTITZBUYBLCIN-FQEVSTJZSA-N 408.502 2.279 0 40 HEAB CN(CC(=O)Nc1ccc2[nH]c(Cc3ccccc3)nc2c1)[C@H]1CCS(=O)(=O)C1 19716095 BNDGMGVCXHWNDR-KRWDZBQOSA-N 412.515 2.211 0 40 HEAB Cc1cc(O[C@H](C)C(=O)NCCN2CCOCC2)c2c3c(c(=O)oc2c1)CCCC3 20547824 VYFWBHBQGZWGIU-MRXNPFEDSA-N 414.502 2.196 0 40 HEAB CCc1nc2sc([C@H](c3ccc(F)c(F)c3)N3CCN(CCO)CC3)c(O)n2n1 22854629 NMFZMIUWTHKKOO-INIZCTEOSA-N 423.489 2.036 0 40 HEAB O=C(NCCNC(=O)c1ccco1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 23042453 GAXKVRAQMDGXJV-UHFFFAOYSA-N 408.458 2.266 0 40 HEAB COc1ccc(N2C[C@H](C(=O)N3CCN(c4cccc(OC)c4)CC3)CC2=O)cc1 30843792 NQJJSRITFYSZMA-QGZVFWFLSA-N 409.486 2.406 0 40 HEAB O=C(NC[C@H]([C@@H]1CCOC1)N1CCOCC1)c1cc(F)cc(Br)c1 32930906 BMMDAWVFONXLKF-MLGOLLRUSA-N 401.276 2.055 0 40 HEAB CC[C@]1(C)NC(=O)N(NC(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)C1=O 35306320 GYECYOCUBAEXLM-RXVVDRJESA-N 412.515 2.447 0 40 HEAB COC(=O)c1c(NC(=O)[C@@H]2CCCCN2S(C)(=O)=O)sc2c1CC[C@@H](C)C2 35595019 RXQQFBCZJVHHSK-YPMHNXCESA-N 414.549 2.412 0 40 HEAB COCCn1c(=O)c2sccc2n(CC(=O)N[C@H](C)CCc2ccccc2)c1=O 57485960 KKQGEYOWDMPXLF-OAHLLOKOSA-N 415.515 2.009 0 40 HEAB CCNC(=O)COc1ccc(CNC(=N)NCCc2ccc(OC)cc2)cc1OC 57887446 YBOSPLDZJYROFP-UHFFFAOYSA-N 414.506 2.075 0 40 HEAB COC(=O)c1cn(-c2ccc(SCC(=O)Nc3ccc(F)cc3F)nn2)cn1 67240365 FPUPVCZTDSXPFL-UHFFFAOYSA-N 405.386 2.458 0 40 HEAB O=C(C1CCOCC1)N1CCCCC[C@H]1C1CCN(Cc2nnnn2C2CC2)CC1 69774911 CAEZVFAFOOSXHN-FQEVSTJZSA-N 416.570 2.418 0 40 HEAB Cc1ccc(NC(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(N)=O)cc1Cl 89643350 DKHOJAZTYHMTKW-QGZVFWFLSA-N 402.882 2.373 0 40 HEAB O=C(CSc1cc(N2CCSCC2)ncn1)NCc1ccc2c(c1)OCO2 90610133 DQYZXCINRBISAN-UHFFFAOYSA-N 404.517 2.167 0 40 HEAB COc1ccc(NC(=O)C(=O)NCC[C@@H](O)c2ccc3c(c2)OCO3)cc1Cl 90612701 RBRZWXJXBVUTAL-CQSZACIVSA-N 406.822 2.256 0 40 HEAB O=C(NC[C@H](O)Cc1ccc(F)cc1F)[C@H](c1ccccc1F)N1CCOCC1 95940341 VIBRTTMIJMTDMK-UZLBHIALSA-N 408.420 2.197 0 40 HEAB CC(C)n1nnc(-c2ccc(C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc2)n1 96220842 KPCFEVFOKIJVBY-QAPCUYQASA-N 404.474 2.342 0 40 HEAB biogenic CN(c1ccc(C(=O)NCCCN2CCOCC2)cc1)S(=O)(=O)c1cccs1 218797702 RIERPEXNGVPDIM-UHFFFAOYSA-N 423.560 2.025 0 40 HEAB COc1ccc(N(CC(=O)Nc2nnc(SC)s2)S(C)(=O)=O)cc1Cl 222757592 SOSLDXFQQWRGLN-UHFFFAOYSA-N 422.941 2.327 0 40 HEAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 229784552 SRVRPHAOSXXCGY-ISJRUSPKSA-N 421.405 2.105 0 40 HEAB CC(C)N(C)C(=O)c1nnc2n1CCN(C)C21CCN(Cc2ccc(F)cc2)CC1 306136146 PKTQEVCAMACSEW-UHFFFAOYSA-N 414.529 2.334 0 40 HEAB CC[C@@H](C)NC(=O)c1nnc2n1CC1(CCN(Cc3cccc(C)n3)CC1)COC2 306139219 SSILMBNLNWNLPM-MRXNPFEDSA-N 412.538 2.322 0 40 HEAB COc1ccc(CCNC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 408559902 NHEJRUITUUZDNH-HNNXBMFYSA-N 406.504 2.038 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc2ccccc12 408652845 DCJSELBQRRJTJH-VUEDXXQZSA-N 404.422 2.129 0 40 HEAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2C)cc1 409388099 CASCNBOLFLMNTB-UHFFFAOYSA-N 420.487 2.486 0 40 HEAB Cc1n[nH]c(C)c1CNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12 524732897 YHEMKZUIVJDKKL-NRFANRHFSA-N 415.453 2.458 0 40 HEAB CCc1nn(C)c(CC)c1S(=O)(=O)N1CC[C@@](CO)(Cc2ccc(F)cc2)C1 673588192 GLRKQHXISCPSRY-HXUWFJFHSA-N 409.527 2.300 0 40 HEAB Cc1cc(=O)c(O)c(C2(CC(=O)NCCc3nc4ccccc4[nH]3)CCOCC2)o1 1547138499 BKPYPQVGMCLJDY-UHFFFAOYSA-N 411.458 2.327 0 40 HEAB biogenic Cn1c(=O)c2c(ncn2Cc2coc(-c3cc(Cl)cc(Cl)c3)n2)n(C)c1=O 1656090049 URGOBZUUVAUHTO-UHFFFAOYSA-N 406.229 2.444 0 40 HEAB COc1nc(N2CCC[C@H](C(=O)N3CCSCC3)C2)ncc1Br 1888859573 UWJZASBFAYSNMV-NSHDSACASA-N 401.330 2.040 0 40 HEAB CCOC(=O)c1c(NC(=O)CN2C(=O)CS[C@@H](C)C2=O)sc2c1CCCC2 2711190 XXQHIKPNHKNZAJ-JTQLQIEISA-N 410.517 2.233 0 40 HEAB Cc1cc(C)c2cc(CN(CCCO)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2c1 4132462 KZBFRBPHXINIQT-KRWDZBQOSA-N 403.548 2.383 0 40 HEAB CCOC(=O)C1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(OC)c23)CC1 5219135 CEWZTGNJLIWHLU-UHFFFAOYSA-N 417.462 2.177 0 40 HEAB COc1cc(OC)cc(C(=O)Nc2nnc(-c3cccc(S(C)(=O)=O)c3)o2)c1 5240523 GTJDELITAXBAMT-UHFFFAOYSA-N 403.416 2.410 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1 7779211 YATJVTUKFZLAMU-UHFFFAOYSA-N 412.414 2.076 0 40 HEAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)c(C)c1 8038187 RVTSOHLQWORJOB-QGZVFWFLSA-N 423.469 2.287 0 40 HEAB CCCCn1c(N)c(N(CC)C(=O)c2ccc(OC(F)(F)F)cc2)c(=O)[nH]c1=O 8393021 HLNMXXFCPYBMDA-UHFFFAOYSA-N 414.384 2.484 0 40 HEAB COc1ccc(Cn2c(Oc3ccc(OC)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 8951328 YXSFNHNVONWELJ-UHFFFAOYSA-N 422.441 2.292 0 40 HEAB O=C(O)CCC(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@@]12C(=O)Nc1ccccc12 9340968 WXWUGXAXWHZACW-OAQYLSRUSA-N 407.382 2.064 0 40 HEAB NC(=O)Cn1c(CO)cnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 9827669 VPWHMPXWPCDSIO-UHFFFAOYSA-N 422.816 2.264 0 40 HEAB Cc1ccc(Cl)cc1NCCn1c(C)c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc12 10049310 PVLUPWFWNIRFJU-UHFFFAOYSA-N 400.870 2.367 0 40 HEAB C[C@@H]1CCCN(C(=O)COC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)C1 11053391 KTIQTIDHYXXPFC-MRXNPFEDSA-N 418.515 2.310 0 40 HEAB CC(C)CNC(=O)NC(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 11548053 GNWSVVJETVNAOM-UHFFFAOYSA-N 402.426 2.139 0 40 HEAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1 11904168 KTMNGDWBDSMALZ-KBPBESRZSA-N 420.512 2.139 0 40 HEAB O=C(NC[C@@H]1CCCN2CCCC[C@H]12)C1CCN(S(=O)(=O)c2ccccc2)CC1 12296523 QTLPGCJEUOKZQE-PZJWPPBQSA-N 419.591 2.468 0 40 HEAB biogenic CCCCN(CC)C(=O)Cn1c(=O)c2c(ncn2CC)n(Cc2ccccc2)c1=O 12556574 BCFLKPJWBMUWAE-UHFFFAOYSA-N 411.506 2.077 0 40 HEAB O=C(c1cccc(S(=O)(=O)NC2CC2)c1)N1CCN(c2ccccc2F)CC1 12563384 NSCWRHYZSKFPNM-UHFFFAOYSA-N 403.479 2.229 0 40 HEAB CC(=O)N1CCc2cc(NC(=O)CN3CCC(C(=O)NCC(C)C)CC3)ccc21 12748473 XZMGPLZQMLTUIK-UHFFFAOYSA-N 400.523 2.018 0 40 HEAB CCOC(=O)c1c(NC(=O)CN2C[C@H](C)O[C@H](C)C2)c2cc(OC)ccc2n1C 13162774 NDVNDNYZNWHGTK-OKILXGFUSA-N 403.479 2.411 0 40 HEAB C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)CN1CCC(C(=O)NCc2ccccc2)CC1 16396503 IYOCMDOYKLQATE-XLIONFOSSA-N 414.550 2.419 0 40 HEAB O=C(CCn1ncc2ccccc21)N1CCO[C@H](c2nc(-c3ccncc3)no2)C1 19376606 JSLLPTOJKAQFOW-SFHVURJKSA-N 404.430 2.472 0 40 HEAB COC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20007395 AHMNVLPPJIYQQI-AEFFLSMTSA-N 420.531 2.044 0 40 HEAB COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3ccc(C)c(C)c3)c2N)c1 20575012 OVCWGANJCGPALE-UHFFFAOYSA-N 424.461 2.385 0 40 HEAB COc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC(C)CC3)[nH]c(=O)c21 22610264 PTSREBUHLPIHRU-CYBMUJFWSA-N 411.462 2.079 0 40 HEAB COc1cccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)NC(C)C)c2)N(C)C)c1 23548692 FGQBGQOIHFZWDK-HXUWFJFHSA-N 419.547 2.415 0 40 HEAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CN1C(=O)COc2ccc(Cl)cc21 24663168 PWVNQPKYHVBBBJ-CQSZACIVSA-N 402.834 2.364 0 40 HEAB O=C(Nn1cnc2scc(-c3cccs3)c2c1=O)[C@H]1CC(=O)N(C2CC2)C1 24771495 USILCFQUKGGIRM-JTQLQIEISA-N 400.485 2.268 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)c2cc(=O)c3cc(Br)ccc3o2)cc1 27794611 ASPXBRZNVBWCQK-UHFFFAOYSA-N 423.244 2.455 0 40 HEAB CC(=O)N[C@H](C(=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)C(C)C 29285419 CXNBHZIWXVHZEG-KRWDZBQOSA-N 401.429 2.390 0 40 HEAB COC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 35828301 OERSRGYSEPJQEZ-ZRNYENFQSA-N 404.422 2.384 0 40 HEAB Cc1[nH]c2ccccc2c1[C@H](O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)CC1 36741315 OPYXGURZKOLAPJ-HXUWFJFHSA-N 420.579 2.104 0 40 HEAB COc1cccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c1 46736764 ZZRZMHNDGGWYPB-OAHLLOKOSA-N 424.544 2.353 0 40 HEAB COc1ccc(OC)c(NC(=O)Cn2nc3nc(Nc4ccccc4)ccn3c2=O)c1 57507263 IOFRJQCCZULBQR-UHFFFAOYSA-N 420.429 2.291 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C 57521380 CAWWNXQNKDCPLF-UHFFFAOYSA-N 400.460 2.478 0 40 HEAB CCOC(=O)C1CCN([C@H](c2cccnc2)c2nnnn2Cc2ccccc2)CC1 57710818 LFHRBFKKFAJYPP-HXUWFJFHSA-N 406.490 2.481 0 40 HEAB CS(=O)(=O)N1CCC[C@H](NC(=O)CSCc2cc(-c3cccs3)on2)C1 58245392 YUHSHMBTBYBFPY-LBPRGKRZSA-N 415.562 2.177 0 40 HEAB Cc1ccccc1-c1cc(CC2(C(=O)N[C@@H]3CCS(=O)(=O)C3)CCOCC2)on1 72394535 FXZBBQLLBZUAOP-MRXNPFEDSA-N 418.515 2.293 0 40 HEAB O=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1cc(Br)ccc1-n1cnnn1 79193471 VCAFVKVZUMCCOR-XJKSGUPXSA-N 419.327 2.419 0 40 HEAB biogenic COc1ccc(-c2nn(CCCC(=O)N3C[C@H](C)O[C@H](C)C3)c(=O)cc2OC)cc1 96100921 DADGIAIUOXBWNX-IYBDPMFKSA-N 415.490 2.344 0 40 HEAB COc1cccc(OCCNS(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)c1 224375721 DLOZERSGZUTUKW-UHFFFAOYSA-N 404.488 2.488 0 40 HEAB CCN(Cc1ccc(C(=O)N2CCN(C)CC2)cc1)S(=O)(=O)c1ccccc1 224448424 UDBOTMQOWUHRKY-UHFFFAOYSA-N 401.532 2.285 0 40 HEAB CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)sc(=O)n4C)ccc21 225067602 SSDQDXGEIZLEJF-UHFFFAOYSA-N 403.485 2.310 0 40 HEAB CC[C@]1(C(=O)OC)N[C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 245230331 PMBKQMSRWLMIHT-KCESLBEFSA-N 408.454 2.473 0 40 HEAB Cc1ccc(OCCNC(=O)[C@@]2(C)CCCN(C(=O)Cc3nonc3C)C2)c(C)c1 257236341 HBSHUHOKFCZHKP-QFIPXVFZSA-N 414.506 2.361 0 40 HEAB O=C(N[C@H]1CCCN(c2ccccn2)C1)c1ccccc1OCCN1CCCC1=O 257318272 VNERHGPWCSYEDW-SFHVURJKSA-N 408.502 2.482 0 40 HEAB Cc1nc([C@H]2CCN(C(=O)[C@H]3CCCO3)C2)nc(C)c1CC(=O)N1CCCCC1 257319518 VSXGFUAHMGBRTH-PKOBYXMFSA-N 400.523 2.143 0 40 HEAB Cc1cc(COCC(=O)N2CCC(O)(c3scnc3Br)CC2)no1 1139292603 PBHIBCYKIQRIML-UHFFFAOYSA-N 416.297 2.229 0 40 HEAB O=C(NCC1(N2CCOCC2)CCSCC1)C1(c2ccccc2)CCOCC1 1888849852 BDLWDTGACXDMEV-UHFFFAOYSA-N 404.576 2.449 0 40 HEAB C[C@@H]1C[C@@H]2CN(c3ncnc4c3cnn4C)C[C@H]2N1c1nccc(C(F)(F)F)n1 1888880026 LRVSUSBQWJBINW-NQBHXWOUSA-N 404.400 2.276 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(OC)ccc3OC)n2N)cc1 3406153 DWZVTUYUYABGLT-UHFFFAOYSA-N 415.475 2.416 0 40 HEAB CCOc1ccc(N2C(=O)C[C@@H](N3CCC(CCN4CCOCC4)CC3)C2=O)cc1 4727890 AJDGTHVZKGEGJG-OAQYLSRUSA-N 415.534 2.152 0 40 HEAB CCOc1cc(C(=S)N2C[C@H](C)O[C@H](C)C2)ccc1OCC(=O)N1CCOCC1 6960761 AVIYCRLQBNVPRH-IYBDPMFKSA-N 422.547 2.108 0 40 HEAB COC(=O)C[C@H](NC(=O)CNC(=O)c1ccc(OC(F)F)cc1)c1ccccc1 9314837 GHJBGAMMIUDPIE-INIZCTEOSA-N 406.385 2.438 0 40 HEAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nnc2c(n1)[nH]c1ccccc12 10007715 YIDJFHNVSDGZID-MRXNPFEDSA-N 421.482 2.499 0 40 HEAB Cc1cccc(Cn2c(=O)c3c(nc4n(-c5ccccc5N)c(C)cn34)n(C)c2=O)c1 10233435 BSVSZYAWKAFRBP-UHFFFAOYSA-N 414.469 2.386 0 40 HEAB COc1ccc(N([C@H](C)C(=O)NCCCN2CCC(C)CC2)S(C)(=O)=O)cc1 10540609 DEBNTXHCBAGFMR-QGZVFWFLSA-N 411.568 2.088 0 40 HEAB O=C(CCN1C(=O)NC2(CCCCCCC2)C1=O)NC(=O)NCc1ccccc1 11378828 HOYMEDACFOWFBG-UHFFFAOYSA-N 400.479 2.437 0 40 HEAB CC(=O)N[C@H](Cc1ccccc1)C(=O)NC1CCN(C(=O)c2ccc(C)cc2)CC1 12113085 BOWDWUODTQAYSQ-JOCHJYFZSA-N 407.514 2.463 0 40 HEAB O=C(NCC(=O)N1CCCCC1)c1cc(-c2ccccn2)c(N2CCOCC2)s1 13267971 XIIQYUCMROCCTP-UHFFFAOYSA-N 414.531 2.389 0 40 HEAB CCN(c1ccc(OCC(=O)N2CCN(C)CC2)cc1)S(=O)(=O)c1ccccc1 13585014 SDJZDIKELFNWLD-UHFFFAOYSA-N 417.531 2.055 0 40 HEAB COC(=O)C1CCN(C(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)CC1 13671200 QSUNPIVRXYJLBC-UHFFFAOYSA-N 423.318 2.171 0 40 HEAB CCc1nc(C)cc(N2CCN(C(=O)[C@H](C)N3C(=O)[C@@H](C)Oc4ccccc43)CC2)n1 19523122 KQAAZZYVRODMKC-DLBZAZTESA-N 423.517 2.199 0 40 HEAB Cc1nc(C)c(S(=O)(=O)N2CC(n3nc(-c4ccccc4)ccc3=O)C2)s1 19560562 WHHYFMJVJXHWEJ-UHFFFAOYSA-N 402.501 2.229 0 40 HEAB CNS(=O)(=O)c1ccc(F)c(C(=O)NCCc2cn(C)c3ccc(F)cc23)c1 19659599 GUWCGCAFFYWSAD-UHFFFAOYSA-N 407.442 2.337 0 40 HEAB COc1ccc(-c2cnc(N(C)C)nc2[C@H]2CN(C(=O)c3cnccn3)CCO2)cc1 19692789 VMCYHXYGIVXDJR-LJQANCHMSA-N 420.473 2.222 0 40 HEAB Nc1ncnc2nc([C@@H]3CN(C(=O)C4(c5ccccc5)CCOCC4)CCO3)ccc12 19704807 SILNEFAGEXZFGO-IBGZPJMESA-N 419.485 2.255 0 40 HEAB Cc1nc([C@H]2CCCCN2CC(=O)N(C)C)ncc1C(=O)NCc1ccc(F)cc1 19753232 GJFLRLJWHMWLBQ-LJQANCHMSA-N 413.497 2.469 0 40 HEAB C[C@H](C(=O)NC1CC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@@H](C)[C@@H]2[C@H]1O 20467231 GYYWZYOPWBISIL-IOGDBTPVSA-N 414.550 2.313 0 40 HEAB biogenic,in-vitro CCN1CCN([C@@H](c2cccs2)[C@H](C)NC(=O)C(=O)NC2CCCCC2)CC1 22460035 TZYWEABBBFIBJV-QFBILLFUSA-N 406.596 2.380 0 40 HEAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nc(C)c(CC(N)=O)s1 22486623 JTKIWKBGIMYACS-CYBMUJFWSA-N 421.544 2.260 0 40 HEAB O=C(c1ccc(=O)n(CCOc2ccccc2)n1)N1CCN(Cc2cccs2)CC1 23200375 UTBNJQJGROSFJF-UHFFFAOYSA-N 424.526 2.342 0 40 HEAB Cc1ccc(C(=O)NCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C 26539863 ORBDGOSHEITXAX-UHFFFAOYSA-N 409.486 2.106 0 40 HEAB COc1ccc([C@H](NC(=O)c2cnc3c(c2)c(=O)[nH]c(=O)n3C2CC2)C2CC2)cc1 30002849 SUEAQSORKZDYON-GOSISDBHSA-N 406.442 2.309 0 40 HEAB Cc1cccn2c(=O)cc(CN3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)nc12 31712149 KOFKYFWLXVNQKM-QHCPKHFHSA-N 402.454 2.459 0 40 HEAB COc1cc(C(=O)NC[C@@H](O)c2ccc(Cl)cc2)cc(Cl)c1OCC(N)=O 32760860 WPLCQHGZFXTTIZ-CQSZACIVSA-N 413.257 2.330 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(F)cc1Cl 36226860 DWFAQCSGAWVCJZ-UHFFFAOYSA-N 411.886 2.424 0 40 HEAB Cc1cc(S(=O)(=O)N2CCN(S(=O)(=O)C3CC3)CC2)c(Cl)cc1Cl 44227270 NMRLPQBQIRSREU-UHFFFAOYSA-N 413.348 2.100 0 40 HEAB CN1CCN([C@@H](CNS(=O)(=O)c2cc(F)cc(F)c2)c2cccs2)CC1 48308989 BETLBTVVZCBUII-INIZCTEOSA-N 401.504 2.293 0 40 HEAB CCOC(=O)c1cccc(NC(=O)Cn2c(=O)c3nnc(CC)n3c3ccccc32)c1 57522847 MCBJYNZWMQSZRQ-UHFFFAOYSA-N 419.441 2.422 0 40 HEAB COc1ccc(S(N)(=O)=O)cc1C(=O)NCCc1coc(-c2ccc(C)cc2)n1 60343872 QOXFBIQTEGFSBG-UHFFFAOYSA-N 415.471 2.279 0 40 HEAB C[C@@H](NC(=O)CN1CC[C@]2(CCC1=O)NC(=O)c1ccccc1O2)c1cccs1 72326074 IVFAYQJPLRMYEI-SPLOXXLWSA-N 413.499 2.457 0 40 HEAB COc1cccc(NC(=O)CN2CCC(Nc3nc4c(c(=O)[nH]3)CCCC4)CC2)c1 72341827 ZJTYVJZMELLRTA-UHFFFAOYSA-N 411.506 2.172 0 40 HEAB CCNS(=O)(=O)c1ccc(C)c(C(=O)NCc2nc3cccc(C)c3n2C)c1 84791111 FGXKRVLZXVIQJD-UHFFFAOYSA-N 400.504 2.418 0 40 HEAB Cc1ccc(F)c(S(=O)(=O)N2CCN(Cc3c(C)nc4n3CCCC4)CC2)c1 95465278 CAAZJSMWCQQQPM-UHFFFAOYSA-N 406.527 2.482 0 40 HEAB Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)/C=C3/CN4CCC3CC4)C2)cc1 95467423 ZZPKFZRANWJSAP-YNGKYYQNSA-N 417.575 2.164 0 40 HEAB COC(=O)c1nc(NC(=O)CN2C(=O)CC3(CCCC3)C2=O)sc1CC(C)C 96232493 GQTZELCSVQXJFK-UHFFFAOYSA-N 407.492 2.386 0 40 HEAB O=S(=O)(C[C@]12[C@H]3[C@@H]4[C@@H]3[C@]3(Br)[C@@H]1[C@@H]2[C@@H]4C31OCCO1)c1ccccc1 101051814 LPJIMKSTCPWMPF-DCIDONQNSA-N 409.301 2.089 0 40 HEAB O=c1c(CN2CCSCC2)coc(O)c1CN1CCN(Cc2ccccc2)CC1 101374345 XFYDTKMUNMUYDH-UHFFFAOYSA-N 415.559 2.212 0 40 HEAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)Cc1ccccc1Cl 223436269 BFGZNJJSJUQCAO-UHFFFAOYSA-N 421.950 2.450 0 40 HEAB CSc1nnc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)s1 224416469 QHQNAHQDGYCEDV-UHFFFAOYSA-N 415.566 2.128 0 40 HEAB CCN1C(=O)[C@@H]2[C@H](c3ccccc3C)N[C@](Cc3ccc(O)cc3)(C(=O)OC)[C@@H]2C1=O 229995009 CSISWKHZIPHEHU-XHOYROJHSA-N 422.481 2.121 0 40 HEAB CC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCn4cc(C(=O)O)ccc4=O)OCC[C@@]31C2 257297145 RGBYTIXTQYVRTJ-WJTVCOANSA-N 402.491 2.283 0 40 HEAB Cc1nn(C)c(C)c1CN1CCO[C@@](COc2cccc(Cl)c2)(CC(N)=O)C1 257303694 SIHZRFVGJLWMDV-FQEVSTJZSA-N 406.914 2.216 0 40 HEAB Cc1ccc(N2CCO[C@]3(C2)C(=O)N(CC2CCOCC2)C[C@H]3c2ccccc2)nn1 306133639 MRWVHRHPQRWJDE-URXFXBBRSA-N 422.529 2.413 0 40 HEAB COc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)c(OC)c1 575426727 YWUQUWVDOXIGTM-OAHLLOKOSA-N 411.501 2.086 0 40 HEAB Cc1c(C(=O)N2CCC[C@H]2c2cccc3c2OCCO3)cnn1-c1ccc(O)nn1 589581902 WJIGTRUHBSQFHX-INIZCTEOSA-N 407.430 2.425 0 40 HEAB CC(=O)N1CCC(N2CC[C@@H](c3c(C(=O)N(C)C)sc4nccnc34)C2)CC1 1615157045 NTBBAICSUFHULN-CQSZACIVSA-N 401.536 2.193 0 40 HEAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nc2c1c(=O)n(C)c(=O)n2C 930420 MPIFOIGPNWGWEQ-UHFFFAOYSA-N 421.910 2.146 0 40 HEAB O=C(O)c1c(Br)c(C(=O)O)c(C(=O)O)c(Br)c1C(=O)O 3040786 QBQVZJOTWWDILN-UHFFFAOYSA-N 411.942 2.004 0 40 HEAB C[C@H]1CCc2sc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2C1 3382268 UDCGPNQCCDCMPU-NSHDSACASA-N 408.501 2.316 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1 4901824 HJENTGCQKPYCOK-UHFFFAOYSA-N 403.504 2.091 0 40 HEAB CCn1c(SCCN2CCCC2)nnc1[C@@H]1CCCN(C(=O)[C@@H]2CCCO2)C1 5001525 HYOXXMHTZLVUQO-SJORKVTESA-N 407.584 2.371 0 40 HEAB O=C(OC[C@@H]1OCO[C@@H]2[C@H](COC(=O)c3ccccc3)OCO[C@@H]12)c1ccccc1 5063373 OJFZAXIQCSQPEE-LWYYNNOASA-N 414.410 2.183 0 40 HEAB CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2 5574897 XDRCLOZXAWLPBR-UHFFFAOYSA-N 406.504 2.300 0 40 HEAB COc1ccc(S(=O)(=O)N(C)Cc2ccc(OC)c(OC)c2)cc1NC(C)=O 7685753 VRRACXCKVBZHHH-UHFFFAOYSA-N 408.476 2.492 0 40 HEAB Cn1c(=O)n(C)c2cc(N3CCOCC3)c(NC(=O)c3c(F)cccc3F)cc21 8594290 HURKKPMKXWJNHC-UHFFFAOYSA-N 402.401 2.244 0 40 HEAB COC(=O)[C@H](C(=O)C(=O)Nc1cccc(O)c1)c1nc2ccc(Cl)cc2nc1O 8653483 PZESIQYXROYGRY-AWEZNQCLSA-N 415.789 2.159 0 40 HEAB Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)N[C@@H](C)CCc3ccccc3)[C@@H]4C2=O)no1 9184406 UARBUGLCFYZGSF-PDYMYPGMSA-N 407.470 2.407 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(OC)cc2OC)Oc2ccccc21 10009102 DJSMHELLXSRFML-SFHVURJKSA-N 406.460 2.260 0 40 HEAB O=C(c1ccc2c(c1)OCO2)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1 11697658 OEAGXXDWZZMBBK-UHFFFAOYSA-N 404.430 2.306 0 40 HEAB COc1cc(NC(=O)NCc2nnnn2-c2ccc(F)c(F)c2)cc(OC)c1OC 12180703 ZCJVWFFZPLOHKB-UHFFFAOYSA-N 420.376 2.288 0 40 HEAB CCOc1ccc(NC(=O)/C=C/c2cccnc2)cc1S(=O)(=O)N1CCOCC1 12536814 FUPSBQAMDUGOOF-VMPITWQZSA-N 417.487 2.153 0 40 HEAB COC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 12806932 UGZGQMBCPCUHIW-UHFFFAOYSA-N 405.428 2.047 0 40 HEAB CN(C)S(=O)(=O)c1ccc(OCCSc2nc(CC(=O)O)cs2)cc1 12848677 ZGHMGQFYLXEZMV-UHFFFAOYSA-N 402.519 2.192 0 40 HEAB O=C(CCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCc1ccc2c(c1)OCO2 13689021 SDLUFWAKYTWKKE-SFHVURJKSA-N 421.453 2.201 0 40 HEAB O=S(=O)(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 16088238 UQTMGIGGALEHMY-UHFFFAOYSA-N 418.899 2.174 0 40 HEAB O=C(NCC(=O)N1CCN(c2ncccn2)CC1)c1ccc(Oc2ccccc2)cc1 17299383 XLSZODCPHZYTQU-UHFFFAOYSA-N 417.469 2.348 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2ccc(COC)cc2)NC(=O)N[C@H]1c1ccco1 18411427 ZJPUDNKJOUDWRE-SFHVURJKSA-N 414.414 2.454 0 40 HEAB COc1ccc(-n2ncc3c2N(CC(=O)NC2CCCCC2)C(=O)N2CCN=C32)cc1 19558877 RVTVYHDEYZKRGU-UHFFFAOYSA-N 422.489 2.332 0 40 HEAB CCc1noc(C)c1C(=O)N1CCC(c2ccc(C(=O)NCCOC)cn2)CC1 19754459 KWJSAIILSJVKGH-UHFFFAOYSA-N 400.479 2.336 0 40 HEAB COc1ccc(NC(=O)c2cnc([C@@H]3CCN(C(=O)c4nccn4C)C3)nc2C)cc1 19766202 VMWCLYWIORXPCJ-OAHLLOKOSA-N 420.473 2.409 0 40 HEAB O=C(CN1CCN(C(=O)c2c[nH]c(=S)n2-c2ccccc2)CC1)N1CCCCC1 22697661 GKCCYGQPHMJIGN-UHFFFAOYSA-N 413.547 2.305 0 40 HEAB CC(=O)[C@H](C)OC(=O)C1CCN(S(=O)(=O)c2cccc3cc(C)cnc23)CC1 23552503 MMUNFRZZKZVUQC-HNNXBMFYSA-N 404.488 2.465 0 40 HEAB CCCNC(=O)CN1CCN(C[C@@H](O)Cn2c3ccccc3c3ccccc32)CC1 25230762 WTTZYINTBIIMSK-LJQANCHMSA-N 408.546 2.299 0 40 HEAB NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)cc1 27969706 JJNDENJTPQZVEE-UHFFFAOYSA-N 404.879 2.162 0 40 HEAB Cc1cccc(-c2nnc(SCC(=O)NCc3cccs3)n2CC(N)=O)c1 32741947 GIUQGAWAZJTNPZ-UHFFFAOYSA-N 401.517 2.209 0 40 HEAB C[C@H](OC(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)c1ccc(NS(C)(=O)=O)cc1 32841145 LEJAGWFRQAEENC-LBPRGKRZSA-N 416.455 2.371 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCc1ccnc(N2CCCC2)c1 32905534 MXMKPQCAWOAERZ-GOSISDBHSA-N 422.576 2.363 0 40 HEAB CCc1nnc(NC(=O)c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)s1 35315557 CPTVWOQVPFWGCM-UHFFFAOYSA-N 416.854 2.295 0 40 HEAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1C[C@@H](C)C[C@@H](C)C1 36390015 GXHCTNXALGCWEU-ZRGWGRIASA-N 410.536 2.265 0 40 HEAB COc1ccc(S(=O)(=O)NCCCN2CCC(C)CC2)cc1N1CCCC1=O 38755138 JBMZRJQEPQUBFU-UHFFFAOYSA-N 409.552 2.222 0 40 HEAB CCN1CCN(CCCNC(=O)[C@H](NC(=O)c2ccccc2Cl)C(C)C)CC1 40089507 NIIBLWOZKMYJSZ-LJQANCHMSA-N 408.974 2.238 0 40 HEAB COc1ccc(CN2CCN(C(=O)Nc3cc(-n4cnnn4)ccc3C)CC2)cc1 40120609 XTABNWXWZKIDCR-UHFFFAOYSA-N 407.478 2.329 0 40 HEAB CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)c3ccc(O)cc3O)nc2c1 40159278 KNWVFCIMZWGBPW-UHFFFAOYSA-N 408.457 2.464 0 40 HEAB CCN1CCC[C@H]1CNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 44571892 HKFAHVRZNWEKQO-KRWDZBQOSA-N 413.971 2.341 0 40 HEAB C[C@@H](NC(=O)c1ccoc1)C(=O)NCc1ccnc(OCc2ccc3c(c2)OCO3)c1 48235022 SNKSEIKPASSNSH-CQSZACIVSA-N 423.425 2.417 0 40 HEAB Cn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2ccccc2Cl)c1=O 57520443 AGVGHYFTYPJAPN-UHFFFAOYSA-N 419.894 2.049 0 40 HEAB Cc1ccc(CN2C[C@@H](C(=O)N3CCN(Cc4c(C)noc4C)CC3)CC2=O)cc1 58763420 YTEBXSVAZZTMQJ-FQEVSTJZSA-N 410.518 2.293 0 40 HEAB O=C1CN(NC(=O)c2cc3cc(Br)cc(Br)c3o2)C(=O)N1 64655651 FHSHSNCKOJYJAF-UHFFFAOYSA-N 417.013 2.154 0 40 HEAB Cc1nc([C@@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)ncc1C(=O)N(C)C 72345569 ANYUZQYGEMADRO-QGZVFWFLSA-N 402.520 2.196 0 40 HEAB O=c1[nH]c2nc(N3CCc4ccccc4C3)ncc2c(=O)n1Cc1ccccc1F 90591730 ZWBXCTYOKYSNNV-UHFFFAOYSA-N 403.417 2.230 0 40 HEAB Cc1cc(C(=O)N2CCC3(CC2)O[C@H](C(=O)Nc2ccccc2)Cn2ccnc23)no1 96262959 RGGMUUUDDAYWKU-SFHVURJKSA-N 421.457 2.349 0 40 HEAB Cc1ccc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1C 100637014 UFIZUAUVIUFMIW-RIRUVNMCSA-N 407.466 2.471 0 40 HEAB COc1ccc(OC)c2c1CN(CN1C(=O)[C@@H](C)N(c3ccccc3)C1=O)C[C@@H]2O 105628715 PJJLUIDIDNSOLE-PBHICJAKSA-N 411.458 2.368 0 40 HEAB Cc1cccc(S(=O)(=O)NCCC(=O)NC[C@H]2CCCN2c2ccccc2)c1 207989146 YZZRKBJUOQTQBG-LJQANCHMSA-N 401.532 2.449 0 40 HEAB COc1ccc([C@H](C)NC(=O)CN(C)S(=O)(=O)c2cc(OC)ccc2OC)cc1 223059703 ZZAIKJONEWZVER-AWEZNQCLSA-N 422.503 2.210 0 40 HEAB COc1ccc(CN(C)C(=O)[C@H](c2ccccc2)N(C)S(C)(=O)=O)cc1OC 225061884 TXNRBJDEFCBIHI-IBGZPJMESA-N 406.504 2.295 0 40 HEAB COc1cc(C(=O)Nc2ccc(N3CCN(C)CC3)c(N)c2)cc(OC)c1OC 226263741 LFDOXGDRWYMZEM-UHFFFAOYSA-N 400.479 2.299 0 40 HEAB Cc1nonc1CNC(=O)[C@@]1(C)CCCN(C(=O)c2ccc3c(c2)CCCN3C)C1 257240142 HSEQCFJXFLNHFH-QFIPXVFZSA-N 411.506 2.319 0 40 HEAB CC(C)C[C@@H]1[C@H](Nc2ccccc2)CCCN1C(=O)c1ccc(=O)n(CC(N)=O)c1 257249295 JHOIYHYPCJBDBQ-WOJBJXKFSA-N 410.518 2.465 0 40 HEAB O=C(c1csc(Cc2ccccc2)n1)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1 257329093 XIJBEAXAAUPDDL-OALUTQOASA-N 401.532 2.032 0 40 HEAB COC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl 408597462 WNJOPXVVMLDMDM-CYBMUJFWSA-N 418.943 2.481 0 40 HEAB CC(C)c1ccc(S(=O)(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1 575425270 XLYOLIVCIMXRGT-SJORKVTESA-N 401.550 2.167 0 40 HEAB COCCc1nccc(C[C@@H]2[C@@H](CO)[C@H](O)C[C@H]2NCc2ccccc2Cl)n1 604382275 MTAANMMBWGONBI-HNBVOPMISA-N 405.926 2.009 0 40 HEAB biogenic,in-vitro Cc1ncc(CNS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)o1 1191210581 CXFXCLSERGCEEU-UHFFFAOYSA-N 415.258 2.314 0 40 HEAB Cc1cc(=O)n(CC(=O)N2CCC[C@@H](N(C)c3ncccc3C(F)(F)F)C2)cn1 1889138987 LEJPWIZNJOEIFZ-CQSZACIVSA-N 409.412 2.093 0 40 HEAB COc1ccc(CCNC(=O)CSc2nnnn2-c2cccc(F)c2)cc1OC 1353619 CDRLSPVHTGOMJM-UHFFFAOYSA-N 417.466 2.270 0 40 HEAB Cc1ccccc1[C@@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(C)(=O)=O 4036184 BJVILKXCNIXJAY-SFHVURJKSA-N 407.517 2.477 0 40 HEAB CC(C)CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1 4505298 YQEITZWEZMEQGA-ZDUSSCGKSA-N 410.355 2.283 0 40 HEAB COc1ccccc1CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 4731538 FOXFRGQCRNNWJT-KRWDZBQOSA-N 404.488 2.334 0 40 HEAB COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@@H](C)c1nnc(-c2ccccc2)o1 5320506 AOUVHCIUXMCKRK-NSHDSACASA-N 403.416 2.311 0 40 HEAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(C)c3C)c2)CC1 5558496 AEOAHVSRACBXMG-UHFFFAOYSA-N 415.515 2.409 0 40 HEAB COCCN[C@H](C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 6784906 DARZMPGCBXVPHO-CYBMUJFWSA-N 403.932 2.078 0 40 HEAB O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2cccnc21)Nc1ccccc1F 6805104 KPXQAJLXXVJZST-UHFFFAOYSA-N 404.401 2.384 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(C(=O)NC[C@@H]2COc3ccccc3O2)c1 6946868 OGCOHSBDJNKIPT-MRXNPFEDSA-N 404.488 2.287 0 40 HEAB O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NC[C@@H]1CCCO1 6977423 ZSZQGRMLVSLMOV-ZDUSSCGKSA-N 406.836 2.171 0 40 HEAB O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(c1)OCO2 8015883 KAQQPFWBGJXRRU-UHFFFAOYSA-N 401.850 2.147 0 40 HEAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)c2ccc3c(c2)CCC(=O)N3)C1=O 8429113 PWAQMQPKMHXUQB-HSZRJFAPSA-N 421.453 2.316 0 40 HEAB COc1ccc2c(c1)CCC[C@]21NC(=O)N([C@@H](C)C(=O)NCc2ccccc2)C1=O 8727678 ZWLWCUJVTNTBPS-WNSKOXEYSA-N 407.470 2.484 0 40 HEAB COc1cccc(NC(=O)CC[C@@H]2N=C(O)N(Cc3ccc4c(c3)OCO4)C2=O)c1 8990259 MKAUAJPIMYKKBL-INIZCTEOSA-N 411.414 2.468 0 40 HEAB COC(=O)CCNS(=O)(=O)c1ccc(NCC(=O)Nc2cccc(C)c2C)cc1 9155688 KJYIBRPGPQHKKS-UHFFFAOYSA-N 419.503 2.195 0 40 HEAB COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)Nc3ccc5c(c3)OCO5)[C@H]4C2=O)c1 9410309 MXGQEFBWBJFCKR-XDTJVVMOSA-N 420.421 2.349 0 40 HEAB Cc1ccc(-n2ncc3c(=O)n(NC(=O)c4ccc5c(c4)OCO5)cnc32)cc1C 10252015 PHSFSNDTBXBQTN-UHFFFAOYSA-N 403.398 2.312 0 40 HEAB COc1cccc(O[C@H](C)C(=O)N2CCc3nc(-c4cnccn4)nc(O)c3C2)c1 12219742 XQKPIVOWXXTLHX-CYBMUJFWSA-N 407.430 2.000 0 40 HEAB CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)C1 12943057 LHRPIJKDBXQRHZ-INIZCTEOSA-N 420.487 2.173 0 40 HEAB Cc1ccc2c(c1)/C(=c1/sc3n(c1=O)CN(c1ccc(C)c(C)c1)CN=3)C(=O)N2 13713958 NKZLPBLBJWEGMY-HNENSFHCSA-N 404.495 2.041 0 40 HEAB CCCCN(C(=O)COc1cccc(C)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O 14118372 HVGGVFWJAJQZOI-UHFFFAOYSA-N 402.495 2.439 0 40 HEAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CCc2nc(-c3ccc(F)cc3)no2)C1=O 14246849 DZVGUQZCSFYDSN-NRFANRHFSA-N 423.404 2.307 0 40 HEAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccccc2C(=O)NCCOC)cc1 14398998 DSDUNRFJCQTSSI-UHFFFAOYSA-N 419.503 2.101 0 40 HEAB Cc1[nH]nc2c1[C@H](c1cnn(C)c1)c1c(ncn3nc(-c4cc(C5CC5)[nH]n4)nc13)O2 17089806 QGINNQSODIBWGF-HNNXBMFYSA-N 414.433 2.443 0 40 HEAB Cn1nc(-c2ccccn2)cc1CN1CCC(NC(=O)CN2CCCCCC2)CC1 19288951 RPYJQKZZDAXTHO-UHFFFAOYSA-N 410.566 2.439 0 40 HEAB O=C([C@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCC[C@H](c2n[nH]c3nccnc23)C1 19335258 PCKGMYSTVNPDCY-KBPBESRZSA-N 408.437 2.251 0 40 HEAB CCN1CCN([C@@H](c2cc(OC)ccc2OC)c2nnnn2Cc2ccccc2)CC1 19366851 CZOUEQNBXDRLCE-QFIPXVFZSA-N 422.533 2.466 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1C(=O)Nc1ccc2c(c1)N(C)CCC2 19714634 JLMBELQUAFXLKO-QGZVFWFLSA-N 418.519 2.466 0 40 HEAB Cc1c(OCC(=O)NCCCN2CCOCC2)ccc2c3c(c(=O)oc12)CCCC3 20533579 YTMRSEKQFPHHGB-UHFFFAOYSA-N 414.502 2.198 0 40 HEAB CCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(=O)NCCCN3CCOCC3)c12 20546619 AADUQJRYRNECME-MRXNPFEDSA-N 402.491 2.270 0 40 HEAB CCOc1ccc(C(=O)N[C@H](C(=O)NC[C@@H]2CN(CC(C)C)CCO2)C(C)C)cc1 23240060 HPYULEWSFNSJGW-RTWAWAEBSA-N 419.566 2.313 0 40 HEAB CCn1nc(C(=O)NCc2ccc(CN3CCOCC3)cc2)c2ccccc2c1=O 23805100 XAVYDIREZHNPSI-UHFFFAOYSA-N 406.486 2.179 0 40 HEAB CCCn1ccnc1SCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 24863526 VCUXETQASFFDID-UHFFFAOYSA-N 402.520 2.458 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3cccs3)no2)cc1 28188916 RCIQTOFMWRFVCD-UHFFFAOYSA-N 420.516 2.386 0 40 HEAB Cc1cccc(-c2nnc(SCC(=O)NCCc3ccccc3)n2CC(N)=O)c1 29798312 TWINGZIVWNXMSN-UHFFFAOYSA-N 409.515 2.190 0 40 HEAB O=C(Cn1cccc2c(=O)n(Cc3cccs3)c(=O)nc1-2)OCc1ccccc1 32616270 ADPIYDZPVVLRGB-UHFFFAOYSA-N 407.451 2.363 0 40 HEAB COc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)c1OC 40268771 NOCSWLHCYHGWEW-ZDUSSCGKSA-N 405.418 2.110 0 40 HEAB COC(=O)c1cccc2c3c([nH]c12)CCN(C(=O)Cn1cnc2ccccc2c1=O)C3 46380866 FRYSXHPRYIQLJG-UHFFFAOYSA-N 416.437 2.249 0 40 HEAB O=S(=O)(c1ccccc1)n1cc(-c2cnn(S(=O)(=O)c3ccccc3)c2)cn1 49600862 LWJRMDXHMGMHQY-UHFFFAOYSA-N 414.468 2.221 0 40 HEAB CCS(=O)(=O)N1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1 52112992 SVAIYOPVCIYKJO-UHFFFAOYSA-N 404.414 2.223 0 40 HEAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ncccc32)c(C)c1 57292996 XFIMJAOUWOWZTJ-UHFFFAOYSA-N 404.426 2.455 0 40 HEAB CCOC(=O)c1cc2cc(NC(=O)NCCC(=O)N3CCOCC3)ccc2s1 58214265 UVHHSXJGUNJUKI-UHFFFAOYSA-N 405.476 2.448 0 40 HEAB COc1ccccc1CNC(=O)CNC(=O)N1CCN(c2cccc(Cl)c2)CC1 61721586 OTTIFHRXUVDYIK-UHFFFAOYSA-N 416.909 2.497 0 40 HEAB O=C(CCNC(=O)c1c[nH]c2ccccc12)N[C@@H](Cn1cncn1)c1ccccc1 70037642 RCZQVCAYXCCKLQ-FQEVSTJZSA-N 402.458 2.437 0 40 HEAB CC(=O)Nc1ccc(CN2CCc3c(O)nc(N4C[C@@H](C)O[C@H](C)C4)nc3C2)cc1 72347268 FNYKUOLKYZUBGW-HUUCEWRRSA-N 411.506 2.313 0 40 HEAB C[C@@H]1CCCC[C@H]1NC(=O)Cn1nc2c(cc1=O)CCc1nc(N3CCCC3)ncc1-2 72396427 IHLCLASCAAXJGZ-CRAIPNDOSA-N 422.533 2.094 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 77319319 OJUZFZGYANUVTJ-JYVMGGJNSA-N 408.535 2.224 0 40 HEAB in-vitro COC(=O)c1sccc1S(=O)(=O)NC[C@@H](c1ccc2c(c1)CCO2)N(C)C 90607260 FGHHUWLYQGEERT-AWEZNQCLSA-N 410.517 2.051 0 40 HEAB CCCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](CC(=O)OC)c2ccc(C)cc2)C1 106090791 JJVJUHBZXGUTLO-QZTJIDSGSA-N 410.536 2.167 0 40 HEAB COc1ccc(CCNc2ccc(S(=O)(=O)NC3CC3)cc2C(=O)O)cc1OC 217572939 FPXNFCBSWVPUQV-UHFFFAOYSA-N 420.487 2.497 0 40 HEAB O=C(CCCN1C(=O)c2ccccc2S1(=O)=O)NCCCc1ccc(F)cc1 219441635 MBTJQOXMOOCLGS-UHFFFAOYSA-N 404.463 2.499 0 40 HEAB COc1ccc([C@@H](C)NC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)cc1 219445204 UYMLHUOIENUCSJ-CQSZACIVSA-N 402.472 2.497 0 40 HEAB C[C@@H](NC(=O)CN(Cc1ccccc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222739977 JZEWOILBVYWIHZ-OAHLLOKOSA-N 404.488 2.097 0 40 HEAB COc1ccc2oc(=O)c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1 226038380 WQHDDFRLEDUZCS-UHFFFAOYSA-N 422.437 2.488 0 40 HEAB Cc1cc(N2CCC[C@@](O)(CNC(=O)c3ccc(CN)cc3)C2)c2cnccc2n1 257270753 MVNPIYRDXSEPSG-HSZRJFAPSA-N 405.502 2.158 0 40 HEAB Cc1ccccc1CNC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408705093 YBINOVZCGYUHIX-HNNXBMFYSA-N 404.488 2.237 0 40 HEAB O=C(COC(=O)c1cccc(N2C(=O)C=CC2=O)c1)Nc1ccc(F)c(F)c1F 409218339 IEJYHIKOWGDSEF-UHFFFAOYSA-N 404.300 2.329 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)NC[C@H](O)c3ccc(-c4ccco4)s3)cc21 1775969151 ZGLTWMGNXYCOFN-ZDUSSCGKSA-N 420.468 2.465 0 40 HEAB Cc1ncnc(N2CCN(C(=O)COc3cccc4c3OC(C)(C)C4)CC2)c1F 1888870240 JSAFVMUWNUJPSX-UHFFFAOYSA-N 400.454 2.365 0 40 HEAB Cc1nc(S(=O)(=O)N2CC[C@H]3CN(c4cc(C(F)(F)F)ccn4)C[C@H]32)cn1C 1889149553 RGNOMDCAFKEYAS-GXTWGEPZSA-N 415.441 2.042 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3)CC2)c1 811788 CNBICDBLEIWBIO-UHFFFAOYSA-N 418.515 2.421 0 40 HEAB CN(C)[C@H](CNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 3408083 QPACDHJSPZUZEA-GOSISDBHSA-N 409.939 2.380 0 40 HEAB COc1ccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccccc2Cl)cc1 4992841 PZXJDJTVFVUBIC-QGZVFWFLSA-N 401.850 2.318 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N(CCO)Cc1ccccc1 5656760 XVZVSYOEKMOHPQ-UHFFFAOYSA-N 407.561 2.437 0 40 HEAB CCn1cc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)c(C(=O)NCc2ccco2)n1 6490203 IZMQSPVMKADGFB-KNPMLCFXSA-N 400.435 2.111 0 40 HEAB O=C(CN1CC[C@@H]2CCCC[C@@H]2C1)N1CCN(S(=O)(=O)c2ccccc2)CC1 6580020 YENCCWUXGFEIHT-RBUKOAKNSA-N 405.564 2.032 0 40 HEAB CCOC(=O)Cn1c(=O)c2c3c(sc2n(CCN2CCCC2)c1=O)CC[C@@H](C)C3 6764634 JPPQYLLUOJLTJJ-CQSZACIVSA-N 419.547 2.008 0 40 HEAB O=C(COc1ccc(F)cc1Br)NN1C(=O)NC2(CCCCC2)C1=O 6993195 KVNZUNDJNVJDOA-UHFFFAOYSA-N 414.231 2.253 0 40 HEAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2ncnc3sccc23)C1=O 8341558 QWFWDQJZUVCFPB-GOSISDBHSA-N 413.484 2.282 0 40 HEAB CC(C)CCN(C(=O)c1ccccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8343851 ZSWSVGSJOKQKPM-UHFFFAOYSA-N 407.474 2.255 0 40 HEAB COc1ccc(S(=O)(=O)Nc2c(F)cccc2F)cc1C(=O)N1CCOCC1 8404820 LEYWPENCIVVRLN-UHFFFAOYSA-N 412.414 2.247 0 40 HEAB CCc1ccccc1NCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9322841 VKMDLKZMTOHPHZ-UHFFFAOYSA-N 403.504 2.321 0 40 HEAB Cc1ccsc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9465076 FQXWGTMQNBZXTL-UHFFFAOYSA-N 422.528 2.365 0 40 HEAB Cc1cccc(-n2nnnc2SCC(=O)NCCc2ccc3c(c2)OCCO3)c1 10124366 IUYLVDBEFDJVDW-UHFFFAOYSA-N 411.487 2.193 0 40 HEAB Cc1cc(NC(=O)c2ccc(CCNS(C)(=O)=O)cc2)ccc1N1CCCC1=O 11749037 PEFNWDGQEVVDJH-UHFFFAOYSA-N 415.515 2.466 0 40 HEAB COCc1cc(O)nc([C@@H]2CCCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)n1 12230734 VGPCKYUWRHILRQ-CYBMUJFWSA-N 417.462 2.374 0 40 HEAB COC[C@@H](O)CNC(=O)COc1ccc2cc(-c3ccc(F)cc3)c(=O)oc2c1 12321742 JWPDYQOWNPYSNK-INIZCTEOSA-N 401.390 2.101 0 40 HEAB COc1cccc(-c2noc(CN3c4ccc(S(N)(=O)=O)cc4C[C@@H]3C)n2)c1 12799208 DQUOZQZMFQLFQZ-LBPRGKRZSA-N 400.460 2.344 0 40 HEAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)Nc1ccc2[nH]c(=O)[nH]c2c1 14129110 PYHHFWNLGCPSNV-SNVBAGLBSA-N 406.493 2.029 0 40 HEAB COc1ccc(-c2noc(CN3CCN(C(=O)COc4ccccc4)CC3)n2)cc1 14489076 ITJNYPAJEGBCPE-UHFFFAOYSA-N 408.458 2.468 0 40 HEAB CCOC(=O)C1=NO[C@H](Cc2c(Br)c3c(c(OC)c2OC)OCO3)C1 14987674 DYIOPLHLTQJKJP-MRVPVSSYSA-N 416.224 2.446 0 40 HEAB C[C@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16022219 SXVOGORCJGPMFL-NKALOTHLSA-N 409.873 2.323 0 40 HEAB O=C(CNCCOc1ccccc1F)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 16695507 YCQTVALKMACZIU-GOSISDBHSA-N 420.506 2.010 0 40 HEAB Cc1ccc(C(=O)Nc2cccc(OCCN3CCOCC3)c2)cc1-n1nnnc1C 19658173 SUIKGVSQQURQQK-UHFFFAOYSA-N 422.489 2.242 0 40 HEAB CCOC(=O)[C@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@@H]1c1cccc(OC)c1 20637136 GVHHKAKNXSXCRW-WOJBJXKFSA-N 407.470 2.460 0 40 HEAB CCOC(=O)N1CCN([C@@H](c2ccc(F)cc2)c2sc3ncnn3c2O)CC1 22609717 NXTVQUKRJONFGD-AWEZNQCLSA-N 405.455 2.499 0 40 HEAB CC[C@H]1CCCCN1C(=O)[C@@H](C)OC(=O)c1ccccc1CN1C(=O)CNC1=O 23203774 BRYGGMXVTBWWBI-ZBFHGGJFSA-N 401.463 2.075 0 40 HEAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)C1=O 23954597 NXMLRJYMAMHSTE-QFIPXVFZSA-N 414.506 2.160 0 40 HEAB COc1ccc(NC(=O)[C@@H](C)n2cncn2)cc1NS(=O)(=O)c1ccc(F)cc1 24745656 BGUPUMUVZHVHFM-GFCCVEGCSA-N 419.438 2.426 0 40 HEAB CCOc1ccc(CCNC(=O)c2cnn(-c3ccc(=O)[nH]n3)c2C)cc1OCC 25597886 GNDKQTRQGCPYIX-UHFFFAOYSA-N 411.462 2.034 0 40 HEAB COc1ccc(C(=O)NCC(=O)NCCc2nccn2Cc2ccccc2)cc1OC 26216665 PAIPDNXZDXAMIG-UHFFFAOYSA-N 422.485 2.037 0 40 HEAB Cc1c2c(=O)n(-c3nc4ccccc4s3)[nH]c2cc(=O)n1CCCN1CCCC1=O 30822919 RUGWQUGJTDMGFT-UHFFFAOYSA-N 423.498 2.411 0 40 HEAB O=C(CN1CCN(C(=O)c2cncn2-c2ccc(F)cc2)CC1)N1CCCCCC1 35308019 GHXFJGWSOZJYHK-UHFFFAOYSA-N 413.497 2.172 0 40 HEAB O=C(CN1CCN(C(=O)Cc2cn3ccsc3n2)CC1)Nc1ccccc1Cl 35361614 NAKJARYFQBKWGI-UHFFFAOYSA-N 417.922 2.375 0 40 HEAB CN(C)S(=O)(=O)c1ccc(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)cc1 35590072 RRJYNKPCEPNDTF-UHFFFAOYSA-N 404.423 2.307 0 40 HEAB CCc1ccc2c(c1)C(=O)C(=O)N2CC(=O)N1CCN(Cc2cccc(C)c2)CC1 40118662 ZKULFPUZMCCMEW-UHFFFAOYSA-N 405.498 2.431 0 40 HEAB Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)c1Cl 40149856 GPAXXKMHTYXOIV-UHFFFAOYSA-N 418.306 2.161 0 40 HEAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCCN(C)C2CC2)cc1 48324656 QXUJABPLYMQTGI-UHFFFAOYSA-N 417.531 2.344 0 40 HEAB Cn1ccnc1C(=O)c1cccc(NC(=O)C(=O)NCCc2c[nH]c3ccccc23)c1 49543550 XQHXMQXVUCZNPG-UHFFFAOYSA-N 415.453 2.430 0 40 HEAB biogenic C[C@@H]1CN(C(=O)CN2C(=O)[C@@H](c3ccccc3)N(Cc3ccccc3)C2=O)CCO1 59017118 JSLPJYRJHFRPJA-DYESRHJHSA-N 407.470 2.439 0 40 HEAB COCC(=O)N1CCC[C@@H](c2nc(C)c3c(n2)N(Cc2cccc(F)c2)C(=O)C3)C1 72371934 PJFXHAOTMJGRGA-MRXNPFEDSA-N 412.465 2.366 0 40 HEAB CC(C)c1nccn1CCC(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 78808977 BEXFNGITGCTLNX-UHFFFAOYSA-N 424.498 2.195 0 40 HEAB Cc1cc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3)c[nH]2)ccc1-n1cnnn1 84101571 CQARTWIURKHTCM-UHFFFAOYSA-N 409.475 2.182 0 40 HEAB O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCO 85878115 RWCCEAXUMPXMTA-UHFFFAOYSA-N 402.454 2.073 0 40 HEAB biogenic COc1ccc(S(=O)(=O)N2CCc3nc(N4CCCC4)nc(C)c3CC2)cc1 96083866 ILOFZNHBHOFBSW-UHFFFAOYSA-N 402.520 2.183 0 40 HEAB CCN1C(=O)[C@H]2CN(C(C)=O)C[C@H]2C12CCN(C(=O)Nc1ccc(F)cc1)CC2 96143644 VPZOBVUZXXGGHU-ZWKOTPCHSA-N 402.470 2.149 0 40 HEAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 216243120 IYSHJLCGBNYDLZ-IEBWSBKVSA-N 411.568 2.417 0 40 HEAB COC(=O)CN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1ccc(OC)cc1 224864841 NWPJNXQNEICQMA-UHFFFAOYSA-N 407.444 2.159 0 40 HEAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)NC[C@@H](c2ccsc2)N2CCC2)cc1 225595114 TVGQDTMUFPUPLM-KRWDZBQOSA-N 419.528 2.127 0 40 HEAB COCCCNC(=S)Nc1nc(C)cc(N2CCN(c3ccccc3)CC2)n1 225902082 WUGVEGRGJYOSHS-UHFFFAOYSA-N 400.552 2.435 0 40 HEAB Cc1nonc1C(=O)NCC(=O)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1 257203554 AQQHLSFQIDCQBK-INIZCTEOSA-N 409.446 2.093 0 40 HEAB O=C([C@@H]1CCCN(c2ncnc3ccc(Br)cc23)C1)N1CCOCC1 261374277 ULBYXAYWHCEIQY-CYBMUJFWSA-N 405.296 2.468 0 40 HEAB O=C1N(Cc2cccnc2)CCO[C@@]12CN(Cc1ccccn1)C[C@@H]2c1cccnc1 306123269 AIVPHBAWXUAIHW-ISKFKSNPSA-N 415.497 2.269 0 40 HEAB Cc1c(CC(=O)N2C[C@@H]3C[C@H](C2)CN2C(=O)CCC[C@H]32)c(=O)oc2cc(O)ccc12 524731866 MWLGXSSWMDPVSF-ZRGWGRIASA-N 410.470 2.209 0 40 HEAB biogenic CC(=O)N1CCN(CC2(O)CCCCC2)C[C@@](O)(COc2cc(C)cc(C)c2)C1 585286697 HUURBTUOYKNPPH-QHCPKHFHSA-N 404.551 2.273 0 40 HEAB O=C(NC1CCC1)C1=NOC2(CCN(C(=O)COc3cc(F)ccc3F)CC2)C1 1565556836 ZRQKEEGZXDWRBZ-UHFFFAOYSA-N 407.417 2.150 0 40 HEAB CCOC(=O)c1ccc(NC(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1 1439411 ZNDOZQDBOGKHFO-UHFFFAOYSA-N 411.418 2.173 0 40 HEAB CC(C)CNC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 3298363 UDIANXZOJZBJKJ-IBGZPJMESA-N 408.454 2.209 0 40 HEAB Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1n2CCCN1Cc1ccco1 4249258 LCNAQPFFMVBLBW-UHFFFAOYSA-N 405.458 2.143 0 40 HEAB CC(C)NC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 5253023 DXHFXIQAZVLNRN-UHFFFAOYSA-N 407.517 2.353 0 40 HEAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)o2)cc1 5862541 GHXGAYCSTNRNFY-UHFFFAOYSA-N 404.473 2.423 0 40 HEAB CCCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2c1c(=O)n(C)c(=O)n2C 6162566 IUZVRMSSQNNOJL-UHFFFAOYSA-N 421.910 2.228 0 40 HEAB Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1C 7723213 CPBKVSPTPAGPDC-UHFFFAOYSA-N 406.479 2.354 0 40 HEAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1 8825552 SFPKILBDRCHVDO-UHFFFAOYSA-N 408.447 2.070 0 40 HEAB COc1ccc(CCNC(=O)CSc2nc(O)c(C(C)C)c(=O)[nH]2)cc1OC 8964379 KKPTVAULDKDFLG-UHFFFAOYSA-N 407.492 2.067 0 40 HEAB O=C(CCS(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NC[C@H]1CCCO1 9426527 RJXWYONLCMXYNM-MRXNPFEDSA-N 416.499 2.398 0 40 HEAB Cc1nc2cc(NC(=O)CCNS(=O)(=O)c3ccc4c(c3)OCCO4)ccc2o1 9643155 OTJISWVQZLVNHR-UHFFFAOYSA-N 417.443 2.215 0 40 HEAB COCCNC(=O)Cn1c(CO)cnc1SCc1ccc(C(F)(F)F)cc1 9827560 GFAJPOZOQQNFOD-UHFFFAOYSA-N 403.426 2.449 0 40 HEAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1ccc(N2CCCS2(=O)=O)cc1 10275768 SFONYMDAZIDMCY-UHFFFAOYSA-N 413.499 2.283 0 40 HEAB C[C@H](Sc1nnc(-c2cccs2)n1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 10709793 UYVVESIFTPEETP-JTQLQIEISA-N 423.545 2.310 0 40 HEAB Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(F)cc3)nnc1n2Cc1ccccc1F 10965713 PIKWMQMRRMTHOZ-UHFFFAOYSA-N 408.368 2.065 0 40 HEAB C[C@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)N1CCCc2ccccc21 11668903 QBWMEMBTSIYRLZ-SZMVWBNQSA-N 412.486 2.463 0 40 HEAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1ccc(Br)cc1 12227021 UFGXEMFKHKMGSA-UHFFFAOYSA-N 421.295 2.249 0 40 HEAB COc1ccccc1OCCNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 13005444 GFVLOKDQBNJEJR-HNNXBMFYSA-N 412.442 2.015 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)CNC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13235779 YAXPWEZKMKXWAW-IFXJQAMLSA-N 420.469 2.441 0 40 HEAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1coc(-c2cccs2)n1 14067312 DJDMPKJLFFFRBL-NSHDSACASA-N 416.484 2.147 0 40 HEAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)Nc2ccccc2Cl)cc1 15820071 XMWUUDPHOPPMQI-CYBMUJFWSA-N 410.879 2.497 0 40 HEAB NC1=NC(=O)[C@@H]([C@@]2(O)C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)S1 17878850 XDCMJIAGAMCDCL-KBXCAEBGSA-N 405.838 2.170 0 40 HEAB C[C@H](C(=O)NCc1ccccc1F)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2 19080426 LPDZWIOVZCSMAP-IQMFZBJNSA-N 424.476 2.395 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)cc1 19166693 GYDWOCAVSXAUBC-ZZXKWVIFSA-N 422.890 2.131 0 40 HEAB CCn1cc(S(=O)(=O)N2CCO[C@H](c3nc(-c4cccs4)no3)C2)c(C)n1 19524670 KPDPPKFQEMAOGR-LBPRGKRZSA-N 409.493 2.085 0 40 HEAB C[C@@]12CCN(C(=O)Cn3cccnc3=O)[C@@H]1CCCCC(=O)N2Cc1ccccc1 19713726 YFTMPDHJPILDMC-AUSIDOKSSA-N 408.502 2.206 0 40 HEAB COC(=O)[C@@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1cccc(OC)c1OC)C(C)C 20762504 PEIDLQFGFLMYJF-FUHWJXTLSA-N 416.478 2.282 0 40 HEAB biogenic O=C(NCC1(c2cccs2)CCOCC1)C(=O)Nc1ccc2c(c1)OCCO2 21690745 VSARBILUMCGFCW-UHFFFAOYSA-N 402.472 2.322 0 40 HEAB CCn1cc(C(=O)NCCCN2CCOCC2)c(=O)c2cc(C(F)(F)F)ccc21 22237006 MYBCZUKGSIANTH-UHFFFAOYSA-N 411.424 2.492 0 40 HEAB COC(=O)c1ccc(OCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)cc1 22658180 IFTQNFGVBCEACQ-QGZVFWFLSA-N 409.504 2.200 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)n(C)c1 26079028 ZTXDPZDGNWSFLV-UHFFFAOYSA-N 424.862 2.358 0 40 HEAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1 26786577 FSEZAPAZJCUFIV-LFYBBSHMSA-N 415.515 2.283 0 40 HEAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@H]1CCCN(C(=O)N2CCCC2)C1 32916144 SPQPMBRYOLHADI-INIZCTEOSA-N 411.506 2.199 0 40 HEAB CSc1nc(N2CCCCC2)c2cc(C(=O)NCCN3CCOCC3)sc2n1 38280048 BPYQTTJUKLKSMS-UHFFFAOYSA-N 421.592 2.466 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H]1CC(c2cccc(F)c2)=NO1 40088075 AHPVZOXSGPNCFX-SFHVURJKSA-N 421.450 2.216 0 40 HEAB Cc1ccc(CN2C[C@@H](C(=O)N3CCN(C(=O)c4ccccc4)CC3)CC2=O)cc1 49595342 VUYBFKBRNCVCND-NRFANRHFSA-N 405.498 2.328 0 40 HEAB CCN(CC)C(=O)COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O 56949846 NHTDVSMTYQQGCZ-UHFFFAOYSA-N 417.481 2.348 0 40 HEAB COC(=O)[C@H]1CC(=O)N(c2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)C1 57354559 HOFZKCPJGRDWCR-IBGZPJMESA-N 421.497 2.483 0 40 HEAB COC(=O)c1cc(CNS(=O)(=O)c2ccc(N3CCCC3=O)cc2C)oc1C 57996927 DJWZJLPCXWUGDR-UHFFFAOYSA-N 406.460 2.288 0 40 HEAB O=C(O)c1cccc(C(=O)N2CCC[C@H](NS(=O)(=O)c3cccc(F)c3)C2)c1 95445261 YHVOOGWHAFGKNZ-INIZCTEOSA-N 406.435 2.107 0 40 HEAB C[C@H]1CN(C(=O)Cc2csc(N3CCNC3=O)n2)[C@H](C)CN1C(=O)OC(C)(C)C 95458826 YEUIDQFPDHUOEL-OLZOCXBDSA-N 423.539 2.072 0 40 HEAB CC(C)CCN1[C@H]2CCN(C(=O)CN(C)C)CC[C@@H]2Oc2ccccc2S1(=O)=O 96145826 KRIXRADMYWGPQD-ROUUACIJSA-N 423.579 2.037 0 40 HEAB Cc1nc(N2CCCC2)nc2c1CCN(S(=O)(=O)c1ccc(F)c(F)c1)CC2 96254702 UJBVWKKRKQETAR-UHFFFAOYSA-N 408.474 2.453 0 40 HEAB O=C(c1ccsc1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccccc2)C3)CC1 97123845 UROVUXQLFJRXGX-GOSISDBHSA-N 423.498 2.209 0 40 HEAB COCCNS(=O)(=O)Cc1cccc(NC(=O)CCc2ccc3c(c2)OCO3)c1 223236801 LAAZHXFEEYFYGZ-UHFFFAOYSA-N 420.487 2.052 0 40 HEAB COc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N3CCOCC3)nc2C)cc1C 224303816 NDYOXIRPRLFZNJ-UHFFFAOYSA-N 406.508 2.356 0 40 HEAB CCOc1cc(CNC(=O)CN(Cc2ccccc2)S(C)(=O)=O)ccc1OC 225461791 YOWNPDHIGVBTJO-UHFFFAOYSA-N 406.504 2.172 0 40 HEAB CS(=O)(=O)N[C@@H](CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1 225947152 PDJUBBYXLPCDSQ-FQEVSTJZSA-N 419.522 2.151 0 40 HEAB O=S(=O)(NCc1nnc2ccc(-c3cccs3)nn12)c1ccc2c(c1)CCO2 238825923 DTACBWWYXKZHHI-UHFFFAOYSA-N 413.484 2.266 0 40 HEAB CCOCC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCOCC2)C1 257226609 FLIPSAKHHNBRHL-LPHOPBHVSA-N 424.925 2.221 0 40 HEAB CCN1CCN(S(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)CC1 408605813 NNDKZLKUYHHUCE-KRWDZBQOSA-N 423.579 2.229 0 40 HEAB CCOC(=O)C1CCN(C(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)CC1 409025900 ZWJQJTVIKKYEOT-UHFFFAOYSA-N 416.927 2.216 0 40 HEAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)NCC(C)C)C2=O)cc1 409208774 ABCURZBHYAAINV-SXGWCWSVSA-N 420.487 2.437 0 40 HEAB CN(C(=O)NCCn1cc(Br)cn1)[C@@H]1CCCN(c2ccccc2)C1=O 511228907 ITCPTUUZADLXID-MRXNPFEDSA-N 420.311 2.483 0 40 HEAB O=C(c1cccc(-n2cccn2)c1)N1CCC(n2cnc3ncccc3c2=O)CC1 575617380 OPPLVCONCYEIPS-UHFFFAOYSA-N 400.442 2.455 0 40 HEAB O=C(CCN1CCN(c2ccccn2)CC1)N1CCN[C@@H](c2ccc(Cl)cc2)C1 1630796810 FUVDQPFVASEUJI-HXUWFJFHSA-N 413.953 2.420 0 40 HEAB CCOC(=O)N1CCC(N2CC[C@@]3(COCC(=O)N(c4ccccc4)C3)C2)CC1 2037985519 MOQYORRKQVQNDD-JOCHJYFZSA-N 401.507 2.363 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4o3)CC2)cc1 1406173 OQPLNWJDPOEXMZ-UHFFFAOYSA-N 400.460 2.297 0 40 HEAB COC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)c1C 4715570 XGMJQYFLYYVEDU-UHFFFAOYSA-N 406.460 2.195 0 40 HEAB Cc1c(C)n2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1C(C)C 4940829 RIJWIBYSUMHQAV-UHFFFAOYSA-N 423.473 2.091 0 40 HEAB COc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc(C)c(C)c2)CN=3)cc1OC 5063963 ZBLXSKGUXOJGHC-JAIQZWGSSA-N 409.511 2.427 0 40 HEAB C[C@H](Cn1cc(Br)cn1)C(=O)N1N=C(C(F)F)C[C@@]1(O)C(F)F 6524646 AXLITHNAMWRQRK-SREIQFSDSA-N 401.158 2.089 0 40 HEAB O=C(CCCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1 8843355 SVJPAHZWLLVRON-UHFFFAOYSA-N 422.938 2.142 0 40 HEAB COc1ccc(-c2ccc(=O)n(CCNC(=O)c3cc4ccccc4oc3=O)n2)cc1 9844098 SCQSDVJOLDUQBV-UHFFFAOYSA-N 417.421 2.455 0 40 HEAB O=S(=O)(NC1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1cccs1 10680050 UZPFPFKJIRMJQK-UHFFFAOYSA-N 404.510 2.019 0 40 HEAB COc1ccc(-c2cc(C(=O)NCc3ccco3)nn2[C@H]2CCS(=O)(=O)C2)cc1 11997000 ARXXIMPXMTUALQ-HNNXBMFYSA-N 415.471 2.441 0 40 HEAB CC[C@@H](C)Nc1nnc(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)s1 12743467 KRKXHKZGFJMODH-LLVKDONJSA-N 411.553 2.029 0 40 HEAB CN(Cc1ccccc1N1CCOCC1)c1ccc(S(=O)(=O)N2CCCC2)cn1 14094245 WAEUCDOLFSRVCR-UHFFFAOYSA-N 416.547 2.339 0 40 HEAB O=C(NCC(=O)N1CCO[C@H](c2ccccc2)C1)C(=O)Nc1ccc(F)c(Cl)c1 16847402 GTWQRMVMVLZCSS-KRWDZBQOSA-N 419.840 2.134 0 40 HEAB CNc1nc([C@@H]2CCCN(C(C)=O)C2)nc2c1CN(C(=O)COc1ccccc1)CC2 19710317 CGOXIHMIHCCAMP-QGZVFWFLSA-N 423.517 2.208 0 40 HEAB CCN(CC)S(=O)(=O)N1CC[C@@H](c2cc(C(=O)N(C)C)c3ccccc3n2)C1 19761490 DLLNJPOTJGYCSF-OAHLLOKOSA-N 404.536 2.313 0 40 HEAB COc1ccc(NC(=O)c2cnc([C@H]3CCN(C(=O)CN4CCCC4)C3)nc2C)cc1 19766241 ABTYAUZFKDVOHZ-KRWDZBQOSA-N 423.517 2.458 0 40 HEAB COC(=O)c1cc(NC(=O)c2cnc(-c3ccccc3)[nH]c2=O)cc(C(=O)OC)c1 19937320 PIXSVWMHNMBFEG-UHFFFAOYSA-N 407.382 2.262 0 40 HEAB COc1ccc(N(CC(=O)N(C)Cc2ccc(C)cc2)S(C)(=O)=O)c(OC)c1 20041480 OTYYZJJYQNOVHV-UHFFFAOYSA-N 406.504 2.437 0 40 HEAB O=C(O)C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CCN1CCC(C(=O)O)CC1 20462819 ZDLBNFYGERGBQV-PMACEKPBSA-N 416.518 2.355 0 40 HEAB biogenic,in-vitro CSCC[C@H](NC(=O)[C@@H]1COc2ccccc2O1)C(=O)Nc1ncc(C)s1 20724922 NUSBOCWJFVUICE-WFASDCNBSA-N 407.517 2.468 0 40 HEAB COc1cc2ncn(CC(=O)NCCc3c[nH]c4ccccc34)c(=O)c2cc1OC 20761749 USWKZULMEDYZBA-UHFFFAOYSA-N 406.442 2.254 0 40 HEAB biogenic CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2ccccc2F)cc1 22228757 JEOQRQYJHSZHJR-UHFFFAOYSA-N 421.494 2.154 0 40 HEAB COc1ccc(OC[C@H](C)NC(=O)CN(c2cccc(C)c2)S(C)(=O)=O)cc1 22432148 XHEAEJOZBAZDLX-INIZCTEOSA-N 406.504 2.353 0 40 HEAB COc1cc(NC(=O)Cn2nc(C)c3ccccc3c2=O)c(C(=O)N(C)C)cc1OC 25220866 YSAZZGVOIIEKMC-UHFFFAOYSA-N 424.457 2.063 0 40 HEAB CS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c1 30257980 IMEMNXMWGFDRCK-UHFFFAOYSA-N 405.451 2.219 0 40 HEAB COc1ccc(C)cc1N1C[C@H](C(=O)Nc2ccc(N3CCOCC3)cn2)CC1=O 30974072 DFKCIEKPBKNGCC-MRXNPFEDSA-N 410.474 2.227 0 40 HEAB O=C(Cc1ccc(-c2ccccc2)cc1)N1CCN(S(=O)(=O)N2CCCC2)CC1 31387956 NHSPEWURNOTYDQ-UHFFFAOYSA-N 413.543 2.381 0 40 HEAB CC(C)[C@@H](NC(=O)CCn1nnc2ccccc2c1=O)c1ccc2c(c1)OCCO2 32836744 DXZIXZWDJCSFBR-OAQYLSRUSA-N 408.458 2.466 0 40 HEAB COC(=O)C1=C(CNC2CCCCC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 57731168 SYUGNINXMYINRI-LJQANCHMSA-N 403.479 2.407 0 40 HEAB COc1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C(=O)O)c1OC 57963239 STLDECIJFITJIJ-UHFFFAOYSA-N 411.414 2.452 0 40 HEAB CC(C)N(C1CCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 58391018 OFZZLSUWSPQCAF-UHFFFAOYSA-N 416.565 2.049 0 40 HEAB CN(C(=O)CCS(=O)(=O)C1CCCC1)C1CCN(CCc2ccncc2)CC1 69951020 NALUYGGHFHDBKE-UHFFFAOYSA-N 407.580 2.294 0 40 HEAB CCN1CCN(C(=O)C2=NNC(=O)CC2)[C@H](Cc2cccc(-c3cccs3)c2)C1=O 72351771 KYJJCFPXLHSFPS-GOSISDBHSA-N 424.526 2.283 0 40 HEAB Cc1cccnc1Nc1cccc([C@@H]2CCCN(S(=O)(=O)N3CCOCC3)C2)n1 72376003 MECQENSTRVEQTL-QGZVFWFLSA-N 417.535 2.285 0 40 HEAB COc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1 89614385 WQRJPMPGNHBYIG-UHFFFAOYSA-N 417.531 2.257 0 40 HEAB COc1ccc(CNc2cnn(CC(=O)N3C[C@@H](C)O[C@H](C)C3)c2)c(OC)c1OC 89930255 OKCACOXBTCPUNZ-HUUCEWRRSA-N 418.494 2.157 0 40 HEAB C[C@@H](OC(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 105640615 GGXSGRQWDWHXOR-YODVWZBWSA-N 413.474 2.448 0 40 HEAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)N1CC[C@@]2(O)CCCC[C@@H]2C1 108515811 YJSTZSJNNDVISE-OPYAIIAOSA-N 406.548 2.241 0 40 HEAB CN1CCN(Cc2nc(C3(O)CCN(C(=O)c4ccc(F)cc4)CC3)cs2)CC1 225472958 PVBKCGSYGLJIDP-UHFFFAOYSA-N 418.538 2.153 0 40 HEAB biogenic,in-vitro COCc1ccccc1CNC(=O)[C@]1(C)CCCN(C(=O)Cc2nonc2C)C1 257213614 CIISLLNXKOOLMP-OAQYLSRUSA-N 400.479 2.012 0 40 HEAB CCS(=O)(=O)N(C)c1cccc(C(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)c1 260833383 VVNFZTLHUWGXJS-GOSISDBHSA-N 418.471 2.053 0 40 HEAB Cc1cn2c(=O)c(C(=O)N3CCO[C@]4(CCCC[C@H]4N4CCCC4)C3)cnc2s1 306137733 REOOPRHAUYYKKO-DYESRHJHSA-N 416.547 2.314 0 40 HEAB O=C(NCC(=O)N1CC[C@H](c2cccs2)S(=O)(=O)CC1)OCc1ccccc1 390832287 YJWURSLAXAYECR-QGZVFWFLSA-N 422.528 2.363 0 40 HEAB COC(=O)COc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCCCC2)C1=O 409203535 WXECMNHSPDTURU-WJDWOHSUSA-N 418.471 2.287 0 40 HEAB C[C@@]1(CO)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2CN(C(=O)C3CCCC3)CCN21 514289756 OJSLQGXIPVPUPM-UGKGYDQZSA-N 419.953 2.250 0 40 HEAB biogenic,in-vitro C[C@@]1(NC(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)CCS(=O)(=O)C1 575425490 ZJOZLQJXQRQRCJ-QGZVFWFLSA-N 409.489 2.280 0 40 HEAB COc1ccc(NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)cc1-c1nnc(C)o1 604419008 HTNKMMWLDJQUPD-INIZCTEOSA-N 421.413 2.133 0 40 HEAB Cn1cc(CNC(=O)[C@@H]2CN(CC3CCOCC3)[C@H]3c4ccccc4OC[C@@H]23)cn1 1772595990 XMMBSBYXUHYXEI-URVUXULASA-N 410.518 2.145 0 40 HEAB NC1=NC(=O)C2(COC(c3cc(Br)c(Br)o3)OC2)S1 849662 GQVMFRVMFDWQLN-UHFFFAOYSA-N 412.059 2.177 0 40 HEAB Cc1ccccc1S(=O)(=O)N[C@@H]1OC(=O)C(Br)=C1Br 1028793 ZMNIVOBVRWFEPW-SNVBAGLBSA-N 411.071 2.158 0 40 HEAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3CC)CC1 1454899 IBMHRPNPUTWZFM-UHFFFAOYSA-N 417.487 2.283 0 40 HEAB O=C(N[C@@H]1CCS(=O)(=O)C1)/C(=C/c1ccccc1)NC(=O)c1ccccc1Cl 2672890 IJOMDSWOWLJFPN-PWDRBQJJSA-N 418.902 2.414 0 40 HEAB Nc1nc(SCC(=O)Nc2ccccc2F)[nH]c(=O)c1NC(=O)c1ccco1 2712503 LZPVTWXZSVHTMO-UHFFFAOYSA-N 403.395 2.067 0 40 HEAB Cc1ccc2cc(CN(CCN(C)C)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1 4133455 ITWRDFCWHFGNKN-GOSISDBHSA-N 402.564 2.254 0 40 HEAB CCCCn1c(N2CCN(Cc3cc(C)ccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C 4316416 SLSJVZGSYRGTPE-UHFFFAOYSA-N 424.549 2.162 0 40 HEAB CCCCN(C(=O)COc1ccc(F)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 6649500 LAUXVFVSIIIAGN-UHFFFAOYSA-N 406.458 2.126 0 40 HEAB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c(OC)c1 7940075 WECGXYYNEPFLSQ-INIZCTEOSA-N 412.442 2.234 0 40 HEAB NC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCOCC4)nc23)cc1 8769636 HUYYXJJYMHXUPE-UHFFFAOYSA-N 406.442 2.188 0 40 HEAB CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)NCCO3)c(C)c1 8961827 XAAFWYALFIFFNX-UHFFFAOYSA-N 403.460 2.267 0 40 HEAB O=C(CC1CCCCC1)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 9569948 IRHWGWNYMSRKGV-UHFFFAOYSA-N 411.543 2.364 0 40 HEAB O=C(NCCc1nnc2ccc(SCC(=O)N3CCCCC3)nn12)c1ccccc1 9578273 MBTWGHFWDRLAQH-UHFFFAOYSA-N 424.530 2.201 0 40 HEAB C[C@H]1C(=O)N(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C(=O)N1c1ccc(F)cc1 10684925 CSVJSGOJIKEYOT-LBPRGKRZSA-N 419.434 2.025 0 40 HEAB CCN(C(=O)[C@H](C)Nc1ccc(OCC(F)(F)F)cc1)[C@H]1CCS(=O)(=O)C1 11715054 AQTASNLCZLDEGX-JSGCOSHPSA-N 408.442 2.464 0 40 HEAB COc1cc(NC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)cc(OC)c1OC 12005854 FFKCYUCNUKYWRE-UHFFFAOYSA-N 420.443 2.031 0 40 HEAB COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N(C)c1ccccc1 12016153 XQRRSEZBXJHFBP-UHFFFAOYSA-N 410.517 2.450 0 40 HEAB O=C(CCNS(=O)(=O)c1ccc(F)cc1)Nc1cccc(N2CCCC2=O)c1 12755956 MKKZMIRTGFAWEQ-UHFFFAOYSA-N 405.451 2.260 0 40 HEAB COCCNC(=O)C1CCN(CC(=O)NC2c3ccccc3-c3ccccc32)CC1 12796913 NGUUJQLFQLPGFE-UHFFFAOYSA-N 407.514 2.347 0 40 HEAB COCCCN(C(=O)c1ccc(Cl)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13039273 OUAVVIIJHPEXKK-UHFFFAOYSA-N 408.886 2.112 0 40 HEAB CC(=O)OCC(=O)[C@@]1(O)CC[C@@]2(O)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 13400845 YMEARCSRSRFMKW-HWJYPWFTSA-N 404.503 2.497 0 40 HEAB COC(=O)c1c(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)sc2c1CCCC2 13790267 DVCHETARHBXPGV-NSHDSACASA-N 400.522 2.024 0 40 HEAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 13986268 VERYIXAZUFHFIO-MDZDMXLPSA-N 424.501 2.224 0 40 HEAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NCC2(c3ccccc3)CC2)c1 14098512 LISOKMCAEOQVIS-UHFFFAOYSA-N 403.456 2.270 0 40 HEAB CCCn1nc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2)c2ccccc2c1=O 14244386 HIHHBXXOBMYCDR-UHFFFAOYSA-N 400.385 2.453 0 40 HEAB COc1ccccc1[C@H](CNC(=O)Cc1n[nH]c(=O)c2ccccc12)N1CCCC1 18011539 VLUIOLQAWJFIJF-FQEVSTJZSA-N 406.486 2.428 0 40 HEAB Cc1ccc(C)c([C@H](NC(=O)Cc2c(C)[nH]c3nnc(C)n3c2=O)c2ccncc2)c1 19132262 IGNJWHXUQFGARZ-OAQYLSRUSA-N 416.485 2.495 0 40 HEAB COc1cccc(CC(=O)N2CCC(c3nc4c(c(=O)[nH]3)CCN(C(C)C)C4)CC2)c1 19448492 FXXRWKYITBTYLJ-UHFFFAOYSA-N 424.545 2.494 0 40 HEAB CC1CCC(CNC(=O)CCn2cnc3c(cnn3C)c2=O)(N2CCCCC2)CC1 19662612 BUKKCDMTRNDEOQ-UHFFFAOYSA-N 414.554 2.071 0 40 HEAB O=C(CCn1cnnn1)N1CCC([C@@H]2CCCCN(CCc3ccccc3)C2=O)CC1 19744038 NVDWWVULMYTBDH-NRFANRHFSA-N 424.549 2.173 0 40 HEAB COc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 22227779 PZSNPPWCDNGZJD-UHFFFAOYSA-N 424.544 2.001 0 40 HEAB COc1ccc(CCCNC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)cc1 22332507 WZKMYKZZPUCKPG-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB CN1CCN([C@@H](CNC(=O)C(=O)Nc2ccccc2F)c2ccc(F)cc2)CC1 22778655 YXCJAFSRPFLWBA-IBGZPJMESA-N 402.445 2.008 0 40 HEAB COc1ccc(CN2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1 22810364 CFEHOUREBDNADB-UHFFFAOYSA-N 422.529 2.344 0 40 HEAB O=S(=O)(CCN1CCN(c2ncccn2)CC1)c1cc(Cl)ccc1Cl 23470902 NGCGBAITHSWVIO-UHFFFAOYSA-N 401.319 2.379 0 40 HEAB COc1ccc(CCN2C(=O)C[C@@H](Nc3ccc(CC(=O)O)cc3)C2=O)cc1OC 25480898 CVUNJMLEQCREIL-QGZVFWFLSA-N 412.442 2.113 0 40 HEAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(-n3ccnc3)cc2)C1=O 30515550 YWNMCPAUVLOFFP-JOCHJYFZSA-N 403.442 2.460 0 40 HEAB COc1ccc(C(=O)O[C@@H]2C[C@@H](C)OC2=O)cc1S(=O)(=O)N1CCCC[C@@H]1C 32736467 BQKQDSYCFUAAED-WOSRLPQWSA-N 411.476 2.119 0 40 HEAB CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccccc1 36020580 FDTBGWCEKRVLGI-APWZRJJASA-N 415.490 2.133 0 40 HEAB COC(=O)c1ccc(C)c(OCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)c1 40060529 GFFHCTCNZSGQBS-QGZVFWFLSA-N 409.504 2.119 0 40 HEAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1cn(-c2ccccc2C(F)(F)F)nn1 40072509 MFIYRQIOPMISAR-UHFFFAOYSA-N 422.367 2.186 0 40 HEAB C[C@H]1CN(c2ccc(CNC(=O)CCS(=O)(=O)C3CCCC3)cn2)C[C@@H](C)O1 40142187 FEDUXWYVPYBJTD-IYBDPMFKSA-N 409.552 2.059 0 40 HEAB COc1cc(Cl)c(C)cc1NC(=O)NCCS(=O)(=O)N1C[C@H](C)O[C@H](C)C1 43349045 DOANUQZNNVEBND-BETUJISGSA-N 419.931 2.218 0 40 HEAB COCCn1nc(C(=O)NCc2ccccc2CN2C[C@@H](C)C[C@@H](C)C2)ccc1=O 48361897 HDRUINQILHTEDG-HDICACEKSA-N 412.534 2.298 0 40 HEAB NS(=O)(=O)N1CCc2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc21 59898724 IIYXAWVPXZPHAM-UHFFFAOYSA-N 401.366 2.404 0 40 HEAB COc1ccc(CCNC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1 64988557 XVICATKPWFPAEB-HXUWFJFHSA-N 418.515 2.280 0 40 HEAB C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(Cc2ccccc2)CC1 68852997 AXXZMTMQZQPZPV-INIZCTEOSA-N 421.950 2.351 0 40 HEAB O=C(CN1CCC[C@@H](C2OCCO2)C1)Nc1ccccc1C(=O)NC1CCCC1 69221990 IKMIFAVVYFRGMG-MRXNPFEDSA-N 401.507 2.382 0 40 HEAB O=S(=O)(Cc1noc2ccccc12)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 95469262 FHOYAAIOCLADTO-IBGZPJMESA-N 419.478 2.460 0 40 HEAB Cc1cc(N2C[C@]34C=C[C@@H](O3)[C@H](C(=O)N[C@@H](C)CCc3ccccc3)[C@@H]4C2=O)no1 101443616 UARBUGLCFYZGSF-BRNDIQQQSA-N 407.470 2.407 0 40 HEAB CC[C@@H](C)CN1C[C@H]2C(=O)NC3(CCN(C(=O)Cc4ccc(F)cc4)CC3)[C@H]2C1 585106124 OHOYIKYSHVDOJG-AHRSYUTCSA-N 401.526 2.453 0 40 HEAB CCN1CCC[C@@H]1CN1C[C@H](C(=O)Nc2ccc3c(c2)NC(=O)CS3)CC1=O 591641844 VIXVIWSYCJCKOW-UKRRQHHQSA-N 402.520 2.002 0 40 HEAB CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H](NC(N)=O)c1ccccc1C 607661771 SCAQRNSNSDXDEN-UXHICEINSA-N 421.501 2.049 0 40 HEAB O=C1CC[C@@H](C(=O)NCC2CC2)NC(=O)c2cc(Cl)ccc2OCCCCCN1 643571075 VEKFYLRJULWEAR-KRWDZBQOSA-N 421.925 2.424 0 40 HEAB Brc1ccc(CN2CCN(c3nccc(N4CCOCC4)n3)CC2)cc1 676312681 VNPCJSNGXISVAC-UHFFFAOYSA-N 418.339 2.398 0 40 HEAB C[C@H](COCC1CCCCC1)NC(=O)[C@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F 1178401300 SHXFCMKYSLBHBZ-OZOXKJRCSA-N 420.525 2.432 0 40 HEAB Cc1nc(C(=O)N2CCC3(CCCn4c(C(=O)NCC5CC5)nnc43)CC2)cs1 1565555187 VPTQQOIPZWATKW-UHFFFAOYSA-N 414.535 2.151 0 40 HEAB CN(C(=O)Cc1ccc(F)cc1)C1CN(c2ccc3nnc(-c4cccnc4)n3n2)C1 1775970535 FEOMZGLCHKFQRM-UHFFFAOYSA-N 417.448 2.215 0 40 HEAB Cn1cc(S(=O)(=O)N2CCC[C@@H](COc3ncccc3C(F)(F)F)C2)cn1 1776001701 HIXLFILKCIEJEV-GFCCVEGCSA-N 404.414 2.314 0 40 HEAB COc1ccc(C(=O)N2C[C@@H]3CN(c4nc(C)nc5c4CCC5)C[C@@H]3C2)c(OC)c1 1888897536 OYTDROALYIVKFP-IYBDPMFKSA-N 408.502 2.499 0 40 HEAB COC(=O)CN1C(=O)S/C(=C/c2cc(Br)cc(OC)c2O)C1=O 1106391 YCWOOQFYTYNFAC-ONNFQVAWSA-N 402.222 2.373 0 40 HEAB O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc2ccccc2cc1O 3274916 YWAGTMPFJDWPTN-UHFFFAOYSA-N 408.410 2.280 0 40 HEAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NC 4160530 FHEGPJQZTNRNRC-UHFFFAOYSA-N 418.563 2.338 0 40 HEAB CCOC(=O)N1CCN(c2nc(N(C)c3ccccc3)nc(-n3ccnc3)n2)CC1 4171627 AJBFJKPHLHWLLP-UHFFFAOYSA-N 408.466 2.104 0 40 HEAB O=C(NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1 4330283 VWZFTNXVLANUJK-UHFFFAOYSA-N 407.923 2.222 0 40 HEAB CCCCNC(=O)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 4519114 RMRORJWAWCCWEO-INIZCTEOSA-N 412.895 2.481 0 40 HEAB CCCn1c(COC(=O)[C@@H]2C[C@@H]2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 4958611 RIEFSQGPJVEUHK-GOEBONIOSA-N 421.519 2.166 0 40 HEAB COc1ccc(N2C[C@H](NS(=O)(=O)c3cc(F)ccc3F)CC2=O)cc1OC 5222328 WWIVUFWNQCMJES-GFCCVEGCSA-N 412.414 2.066 0 40 HEAB CCOCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 5889826 PCKKXEAYWVIQPL-UHFFFAOYSA-N 418.899 2.033 0 40 HEAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCCC1 6883424 ZAGWSLWBTXXFJN-ZDUSSCGKSA-N 401.326 2.472 0 40 HEAB COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCN(c2ccccc2F)CC1 7451130 KPHQXUTXZRUECR-UHFFFAOYSA-N 408.433 2.343 0 40 HEAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)Nc1ccc(Cl)cc1 8036630 WGJYXVSGYPBVAS-AWEZNQCLSA-N 415.833 2.015 0 40 HEAB CCOc1ccccc1N(CC(=O)N[C@H](C)COC)S(=O)(=O)c1ccccc1 9094949 AQIKOLLEVXEIFT-MRXNPFEDSA-N 406.504 2.432 0 40 HEAB CCOC(=O)[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cc(OC)c(O)c(OC)c1 9262289 RVRWWWAYINNURJ-DLBZAZTESA-N 411.414 2.480 0 40 HEAB Cc1cc(=O)n2c(n1)NC(N1CCN(c3ccccn3)CC1)=N[C@H]2c1ccccc1 9289463 VBCWQBHZCLTNRW-HXUWFJFHSA-N 401.474 2.097 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3)C2)cc1 9302913 CAAGIBIURSTXMN-GOSISDBHSA-N 415.515 2.362 0 40 HEAB CCn1c(N2CCN(C(=O)CSC)CC2)nc2sc3c(c2c1=O)CCCC3 12408855 ZXUHSQMCTHPLAU-UHFFFAOYSA-N 406.577 2.368 0 40 HEAB CCCn1c(N)c(C(=O)CSc2nnc(-c3cccc(Cl)c3)o2)c(=O)[nH]c1=O 12887756 WGRIZJBWDDOVHD-UHFFFAOYSA-N 421.866 2.207 0 40 HEAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O 12920874 FHZGQGKWWCPQJZ-WHEQGISXSA-N 424.432 2.357 0 40 HEAB CCN1C(=O)[C@H](NC(=O)C(=O)NCCc2c[nH]c3ccc(OC)cc23)c2ccccc21 13623903 YOXDEMBGDJDLIQ-HXUWFJFHSA-N 420.469 2.059 0 40 HEAB O=C(Cn1cnc2c([nH]c3ccccc32)c1=O)N1CCN(Cc2ccccc2)CC1 14001101 MGFMIPSESJVUCR-UHFFFAOYSA-N 401.470 2.222 0 40 HEAB CN(C)c1ncc(-c2cnn(C)c2)c([C@@H]2CCN(C(=O)COc3ccc(F)cc3)C2)n1 19693472 JFYNZEBTMAQIFO-OAHLLOKOSA-N 424.480 2.477 0 40 HEAB Cn1cc2c(n1)[C@@H](C(=O)NCc1ccccn1)CN(C(=O)CCc1ccccc1)C2 19696093 ZZTDJAYPLFXYIF-FQEVSTJZSA-N 403.486 2.190 0 40 HEAB CC(=O)N[C@@H]1CCO[C@H](c2ccccc2NC(=O)c2ccc(-n3cnnn3)cc2)C1 19712292 FTWJKDLRUVICRD-UZLBHIALSA-N 406.446 2.271 0 40 HEAB CC(C)(CNC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1)c1ccccc1F 19718675 YZPDIKSXVPZIKH-SFHVURJKSA-N 406.479 2.447 0 40 HEAB CN(CCO)C(=O)c1cc([C@H]2CN(Cc3ccncc3)CCO2)nc2ccccc12 19754327 DUZRXGGGLNXYEQ-JOCHJYFZSA-N 406.486 2.268 0 40 HEAB Cc1ccc(N(C[C@@H](O)CN2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1 19882247 IIESQSBUCBQKSC-FQEVSTJZSA-N 404.532 2.192 0 40 HEAB O=C(C1=NN(c2ccccc2)C(=O)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 21576637 DUNSKJMVBLMBPV-UHFFFAOYSA-N 420.469 2.243 0 40 HEAB O=C(NC1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1)c1ccccc1 22195760 QQTLDQFEAHNGRM-UHFFFAOYSA-N 414.531 2.265 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)N2CCN(C)CC2)cc1F 22767168 ONXKTIRUMYLLQL-QGZVFWFLSA-N 413.540 2.163 0 40 HEAB Cc1[nH]c2ccccc2c1CC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 24638759 NSVFVJGHMZPGTO-UHFFFAOYSA-N 421.526 2.433 0 40 HEAB COc1ccccc1N1CCN(C(=O)NC[C@H](CC(C)C)N2CCOCC2)CC1 26304445 CZSRXSNVMSBBSM-IBGZPJMESA-N 404.555 2.274 0 40 HEAB CCOC(=O)C1=C(CN2CCC[C@H](C(=O)Nc3ccccc3)C2)NC(=O)N[C@@H]1CC 27570805 LKUWUFHSJBLAIG-DOTOQJQBSA-N 414.506 2.246 0 40 HEAB CSCC[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)C(=O)NC1CCCC1 32089304 JLWQJQUUJLZXAC-QAPCUYQASA-N 403.548 2.336 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)CC1 32104176 DVFYXNZROLXGEE-UHFFFAOYSA-N 401.463 2.243 0 40 HEAB O=C(O)c1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 32755032 LMMPPYVZCFLPRG-UHFFFAOYSA-N 424.500 2.360 0 40 HEAB CN(C)[C@H](CNC(=O)[C@H]1CS[C@H](Cc2ccccc2F)C(=O)N1)c1ccsc1 40071019 HGLAQTAOYCZVRG-KZNAEPCWSA-N 421.563 2.449 0 40 HEAB Cc1cc(C)n2nc(CC(=O)N3CCN(Cc4ccc(Cl)s4)CC3)nc2n1 40130614 MXLMWLOUJIWNSC-UHFFFAOYSA-N 404.927 2.343 0 40 HEAB O=C(NCc1ccccc1Cl)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 44839333 KLHHZSWQMZZZFI-UHFFFAOYSA-N 408.907 2.432 0 40 HEAB CCS(=O)(=O)c1ccc2oc([C@H]3CCN(C4CCN(C(C)=O)CC4)C3)nc2c1 49169147 VAIRZEMMCCNQNQ-HNNXBMFYSA-N 405.520 2.422 0 40 HEAB biogenic,in-vitro CN(C(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)C1CCCCC1 56923780 HJXVQJICZCDQJO-UHFFFAOYSA-N 411.502 2.474 0 40 HEAB COC(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccc(C)c(C)c3)CC2)cc1 57486185 MMKIEKHEXKJWMP-UHFFFAOYSA-N 409.486 2.487 0 40 HEAB O=C(CN1CCN(Cc2c(F)cccc2Cl)CC1)Nc1nnc([C@H]2CCCO2)o1 58341507 IIZSUFMQSDCWAH-MRXNPFEDSA-N 423.876 2.470 0 40 HEAB Cn1nc(C(=O)N2CCC[C@@H](c3nc(N)ncc3-c3ccc(Cl)cc3)C2)ccc1=O 72346173 MGWNYWWFMBEHAB-CQSZACIVSA-N 424.892 2.493 0 40 HEAB CCOc1ccc(-n2ncc(C(=O)N[C@H]3CCCCC[C@H]3C(=O)OC)c2C)nn1 79072415 GBUCVMIDSFVFEF-ZBFHGGJFSA-N 401.467 2.221 0 40 HEAB CC(C)(C)OC(=O)NC1CCN(C(=O)CCN2C(=O)CC3(CCCC3)C2=O)CC1 79486649 KRIBAKHVGFQENG-UHFFFAOYSA-N 407.511 2.212 0 40 HEAB CCCOC(=O)c1ccc(S(=O)(=O)Nc2ccnc(OCCN(C)C)c2)cc1 95447990 AQDLJSZTHNTXNJ-UHFFFAOYSA-N 407.492 2.390 0 40 HEAB CSCC[C@H](NC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1nc2ccccc2[nH]1 95951063 OGXOLODYMUMEAR-VBQJREDUSA-N 412.515 2.425 0 40 HEAB O=C(C[C@@H]1NC(=O)c2ccccc21)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2 96115494 CWMFZNHYKHYNEK-ROUUACIJSA-N 404.426 2.057 0 40 HEAB biogenic CCN(CC)C(=O)[C@@H]1Cn2ccnc2C2(CCN(C(=O)NC3CCCC3)CC2)O1 96144877 PKTIACANKMXTJT-KRWDZBQOSA-N 403.527 2.094 0 40 HEAB C[C@H]1C[C@@H]1C(=O)N1CCC2(CC1)C(=O)N(c1cnn(C)c1)CCN2Cc1ccccc1 96230355 HNFAXQMBNFBNQK-RXVVDRJESA-N 421.545 2.286 0 40 HEAB O=C(C1CC1)N1CCC[C@@H]1c1cc2nc3c(c(O)n2n1)CN(C1CCOCC1)CC3 100234200 OODOVAAQCMUHQZ-LJQANCHMSA-N 411.506 2.046 0 40 HEAB O=C(CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1ccc(Br)cn1 100243429 DGZSWQJKPAGCRJ-CHWSQXEVSA-N 403.280 2.064 0 40 HEAB COc1ccc(Cl)cc1NC(=O)COC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 102129881 LRSHCRBHYLQJPV-KBPBESRZSA-N 420.849 2.172 0 40 HEAB CCOC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)c1 223510654 USVMLPQFYUSNQU-UHFFFAOYSA-N 406.460 2.131 0 40 HEAB COc1ccc(OC)c([C@@H](C)NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1 223748979 HEKBBFFTPQJDCT-CYBMUJFWSA-N 418.471 2.116 0 40 HEAB Cc1cccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1C 223943016 FOHLYLLTZZBCBZ-IBGZPJMESA-N 404.488 2.026 0 40 HEAB COc1ccc(S(=O)(=O)Nc2cccc(NC(C)=O)c2)cc1N1C(=O)CCC1=O 224951944 LEZYVODKUWJOKK-UHFFFAOYSA-N 417.443 2.108 0 40 HEAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccccc3)S(C)(=O)=O)ccc21 225082466 QYOQZOVBTUGNKT-UHFFFAOYSA-N 405.501 2.488 0 40 HEAB CCc1ccc(OCCNC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)cc1 225164576 LYQJNFWWYBXVSB-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB COc1ccc(OC[C@@H](C)NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1 225771888 KCFJRWAGTAEBBH-MRXNPFEDSA-N 406.504 2.041 0 40 HEAB CN1CCN(C(=O)C[C@H]2CN(C(=O)c3ccccn3)CC[C@@H]2Oc2ccccc2)CC1 257274660 NLZXIURPBHTXMI-UGKGYDQZSA-N 422.529 2.155 0 40 HEAB CC(C)(C)c1ccc(CN2CC[C@H](O)[C@@H](n3ccnc3)CC2)c(OCC(N)=O)c1 257340187 ZEYTYMXBJUJZJK-OALUTQOASA-N 400.523 2.243 0 40 HEAB CCS(=O)(=O)N(CC(=O)N[C@H](C)c1ccccc1OC)c1ccc2c(c1)OCO2 260810637 IXQUSFMJAXOMLT-CQSZACIVSA-N 420.487 2.457 0 40 HEAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)c1 408583927 KQZRETJYMZGEMY-UHFFFAOYSA-N 405.476 2.349 0 40 HEAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)COC)Cc2ccccc2)cc1 408636153 LZUMAJRQDHWXLX-KRWDZBQOSA-N 420.531 2.427 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cc(Cl)ccc1Cl 408657345 JOPVHPIEQNGMHS-CVSRONHPSA-N 423.252 2.282 0 40 HEAB O=C(NCC(=O)N1CCC(c2nc(-c3ccccn3)no2)CC1)NC1CCCCC1 523269753 OUVPMTBXGFCNHG-UHFFFAOYSA-N 412.494 2.470 0 40 HEAB O=C(NCCc1nc(-c2ccccc2)no1)c1c(-n2cnnn2)sc2c1CCC2 524734450 FZWJVVVNPUYEMC-UHFFFAOYSA-N 407.459 2.235 0 40 HEAB CC(C)C[C@H](C(=O)N1CCC(CNC(=O)c2ccccn2)CC1)N1CCCCC1=O 532534947 GFZSPVRTHGXVGD-HXUWFJFHSA-N 414.550 2.477 0 40 HEAB C[C@H]1c2nc(CC(=O)NCc3ccco3)cn2CCN1C(=O)[C@H]1Cc2ccccc2O1 585098690 XEJMJXCYALCGLO-MGPUTAFESA-N 420.469 2.242 0 40 HEAB CCOc1ccc(S(=O)(=O)NCC2(N3CCSCC3)CCOCC2)cc1F 1888876495 HBYCNCUMKLBBSI-UHFFFAOYSA-N 418.556 2.101 0 40 HEAB CCc1nc(N2C[C@H]3CN(C(=O)c4cc(-c5cccnc5)on4)C[C@@H]3C2)nc(O)c1F 1888919437 NSCIIFOPRZQYRS-ZIAGYGMSSA-N 424.436 2.142 0 40 HEAB NC(=O)C[C@@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1NC(=O)c1cccc(F)c1 976067 KOYOUKHNHXQNRP-CQSZACIVSA-N 420.853 2.002 0 40 HEAB O=C(NC(=S)Nn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc(Cl)cc1 3282991 QQNSWHYTNQQCRE-UHFFFAOYSA-N 424.873 2.494 0 40 HEAB C=C1c2cc(OC)c(OC)cc2C[C@H]2N1C(=O)[C@@H](C)N1C(=O)c3ccccc3[C@]21O 4090259 MYDISRGNUUMTEC-QPTLAOIZSA-N 406.438 2.131 0 40 HEAB Cc1cccc2cc(CN(CCN(C)C)C(=S)NCCCN(C)C)c(=O)[nH]c12 4133482 KGEFHTOILZPXIC-UHFFFAOYSA-N 403.596 2.026 0 40 HEAB COc1ccc(C(C)=O)cc1CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC 8726537 LBNFTALTOPMTET-UHFFFAOYSA-N 420.487 2.338 0 40 HEAB COc1ccc(-c2ccc(=O)n(CCNC(=O)c3c(OC)cccc3OC)n2)cc1 9660866 KPPZCPONJJWXCX-UHFFFAOYSA-N 409.442 2.366 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1C 9721794 IYAQKKMBTZOBHH-UHFFFAOYSA-N 405.476 2.455 0 40 HEAB COc1ccc(O[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 11606062 RDNAMDFJGRJFIE-QGZVFWFLSA-N 418.515 2.304 0 40 HEAB CN(C)C(=O)[C@H]1CN(CCCOc2ccccc2)C[C@@]12COc1ccccc1C(=O)N2 12124140 MWJFAFLQSUFNHV-HYBUGGRVSA-N 423.513 2.037 0 40 HEAB C[C@H](NC(=O)CCn1c(=O)n(C)c2ccccc21)c1ccc(S(C)(=O)=O)cc1 12921841 ZATDWSCAUAOSBK-AWEZNQCLSA-N 401.488 2.011 0 40 HEAB COCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)nc2)c1 12976194 XGEWBTDJCYNLOG-UHFFFAOYSA-N 418.519 2.249 0 40 HEAB O=C([C@H]1CCCO1)N1CCN(Cc2nc(-c3ccccc3OC(F)F)no2)CC1 16047119 CLFDOVNEJXGADB-OAHLLOKOSA-N 408.405 2.161 0 40 HEAB O=S(=O)(CCc1ccncc1)N1CCO[C@H](c2nc(Cc3cccs3)no2)C1 19343814 HUILEOAAOFUMMF-INIZCTEOSA-N 420.516 2.063 0 40 HEAB CN1c2ncccc2C(=O)N[C@@H]1c1ccccc1NC(=O)Cn1nnc2ccccc21 19590962 UDLFTSDMVPYZNI-NRFANRHFSA-N 413.441 2.343 0 40 HEAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(F)c(F)c1F 20033387 PAUMYGGSYGPIMJ-UHFFFAOYSA-N 414.405 2.055 0 40 HEAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 20461920 SQZAFXUQEJDVNP-CQSZACIVSA-N 422.503 2.356 0 40 HEAB C[C@@H]1[C@@H](NC(=O)c2cncnc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC3CC3)[C@H](O)[C@@H]12 20467233 GYYWZYOPWBISIL-MSTWEZEASA-N 414.550 2.313 0 40 HEAB biogenic,in-vitro COc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC 20768288 IQGWCHBDLDKVTA-UHFFFAOYSA-N 404.488 2.418 0 40 HEAB CCOc1ccc(CNS(=O)(=O)c2c(C)nc3sc(C)cn3c2=O)cc1OC 20921824 QHQNLCPYNBAAHU-UHFFFAOYSA-N 423.516 2.259 0 40 HEAB CCN1C(=O)C(=C(C)NC[C@@H](c2ccc(OC)cc2)N(C)C)C(=O)N(CC)C1=S 21577267 NJNUKJBVJFLPLS-KRWDZBQOSA-N 418.563 2.157 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCOC)cc1C 22268137 QFGVVWOCWJBFMQ-LJQANCHMSA-N 420.531 2.046 0 40 HEAB CCOC(=O)c1ccc(OC[C@@H](O)CN2CCN(c3ccccc3OC)CC2)cc1 23731965 NSEFNRJVMVQMAX-IBGZPJMESA-N 414.502 2.434 0 40 HEAB CCN(CC)[C@H](CNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1)Cc1ccccc1 24688208 IUUCSXPWFIWYGF-SFHVURJKSA-N 424.588 2.322 0 40 HEAB CCCN1C(=O)/C(=C\NNC(=O)CSc2ccc(Cl)cc2)C(O)=NC1=S 25436597 KQHTVSNXBHTHFK-WQLSENKSSA-N 412.924 2.430 0 40 HEAB Cc1cc(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)n(-c2ccccc2)n1 35392875 HKDCXLWBWMSBSM-UHFFFAOYSA-N 402.458 2.488 0 40 HEAB COc1cc(I)c(Cl)cc1C(=O)N1CCN(C(C)=O)CC1 40073381 ILKKKLVTEGFRCU-UHFFFAOYSA-N 422.650 2.258 0 40 HEAB Cc1c(NC(=O)NCc2ccnc(N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C 40094861 WYOGZCJODUPYED-UHFFFAOYSA-N 422.489 2.038 0 40 HEAB Cc1ccc(CNC(=O)C2CCN(C(=O)CCNC(=O)[C@H]3C[C@H]3C)CC2)cc1F 40113942 LGANCRVLLQIZPD-QAPCUYQASA-N 403.498 2.151 0 40 HEAB CC(C)NC(=O)N1CCC[C@@H](C(=O)Nc2cccc(OCC(=O)N3CCCC3)c2)C1 40133821 GVKDOIDXCWGOFX-QGZVFWFLSA-N 416.522 2.456 0 40 HEAB Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCOCC3)sc2c1=O 45970364 UJMWZTMVFKPRMA-UHFFFAOYSA-N 419.894 2.290 0 40 HEAB CC(C)[C@H](N[C@H](C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1 48265262 SFQXDKSKLLVNDO-UZLBHIALSA-N 403.548 2.368 0 40 HEAB Cc1nc(-c2ccc(F)cc2)n(CC(=O)NCc2ccc(F)cc2)c(=O)c1CCO 67300976 JOXYBOLPRZPKCK-UHFFFAOYSA-N 413.424 2.348 0 40 HEAB CC(C)c1cc(C(=O)N2CCC[C@@H]([C@H]3Nc4ccccc4S(=O)(=O)N3)C2)n(C)n1 72342608 AHRITWRZOMVOMP-KUHUBIRLSA-N 417.535 2.126 0 40 HEAB CCOc1cc(CN2C[C@H]3ON=C(c4ccc(C)cc4)[C@@H]3C2)ccc1OCC(N)=O 72343259 MPSLNPDDWIQUFU-WIYYLYMNSA-N 409.486 2.493 0 40 HEAB CCCO[C@@H]1CCCN(CC(=O)N2CC[C@H](c3cc(=O)n4c(n3)CCCCC4)C2)C1 72373083 UMUHEGOBNPTIDY-RBUKOAKNSA-N 416.566 2.177 0 40 HEAB O=C(Cn1nc(-c2ccccc2F)ccc1=O)Nc1ccc(Cn2cncn2)cc1 72401936 KXKFRSSDLWQEJN-UHFFFAOYSA-N 404.405 2.328 0 40 HEAB Cn1nc(CC(=O)NCCCCCc2nnc3ccccn23)c2ccccc2c1=O 95474771 GJPKOQCHOONPRW-UHFFFAOYSA-N 404.474 2.048 0 40 HEAB CCN1C(=O)[C@H]2CN(Cc3cccnc3)C[C@H]2C12CCN(C(=O)c1cccnc1)CC2 96143630 ANRKOIIDZJBMMX-LEWJYISDSA-N 419.529 2.062 0 40 HEAB O=C(C1CCC1)N1C[C@H]2C[C@H]3[C@](C1)(CN(Cc1ccc(Cl)cc1)S3(=O)=O)O2 96145973 GVUKDGGSTWATMN-AOIWGVFYSA-N 410.923 2.024 0 40 HEAB O=C1N(c2ccc3c(c2)OCO3)CC12CCN(S(=O)(=O)c1ccccc1)CC2 96202977 POQHCZCMBBFVTQ-UHFFFAOYSA-N 400.456 2.233 0 40 HEAB Cc1cccc(OC[C@H]2CCCN(C(=O)Cc3c(C)[nH]c4nnc(C)n4c3=O)C2)c1 100770840 YLENPCPIUGWEMR-KRWDZBQOSA-N 409.490 2.203 0 40 HEAB O=S(=O)(c1ccc(OCCNC(=S)Nc2ccccc2)cc1)N1CCOCC1 224429968 JABMPLSUIUEOIU-UHFFFAOYSA-N 421.544 2.073 0 40 HEAB COc1ccc(OC)c(N(CC(=O)NCCSC2CCCC2)S(C)(=O)=O)c1 224836062 BGZJBBYQWHORPI-UHFFFAOYSA-N 416.565 2.262 0 40 HEAB COc1ccc2c(c1)CCC[C@]2(O)CNS(=O)(=O)c1ccc(OC)c(OC)c1 225712433 BIQPIUKKGSSHKF-FQEVSTJZSA-N 407.488 2.215 0 40 HEAB CC(C)c1nc2cc(C(=O)N3C[C@@H](O)[C@@H](Cc4cn5ccnc5cn4)C3)ccc2[nH]1 257206713 BEQNYPCIGNKGAO-HNAYVOBHSA-N 404.474 2.405 0 40 HEAB O=S1(=O)c2cccnc2O[C@@H]2CN(Cc3ccncc3)C[C@@H]2N1Cc1ccccc1 306141662 WDEXTHSVLOXMHB-VQTJNVASSA-N 422.510 2.313 0 40 HEAB CC(=O)Nc1ccc(NC(=O)C(=O)NCC(=O)Nc2cccc(Cl)c2C)cc1 408550141 ADHAWQWKSIWXSZ-UHFFFAOYSA-N 402.838 2.300 0 40 HEAB COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3ccc(C(N)=O)cc3)CC2)c1 408968614 AHKGDMJTRMUMPB-UHFFFAOYSA-N 411.458 2.294 0 40 HEAB COCCc1nc(CN2CCOC[C@H]2c2c(C)nn(CC(F)(F)F)c2C)no1 565509103 PNBYTYJCIWBBEB-ZDUSSCGKSA-N 403.405 2.208 0 40 HEAB Cc1cc(C)n(-c2ccc(=O)n(CC3CN(c4ncnc5ccc(F)cc45)C3)n2)n1 585605658 LCKPOVVMYZOJSM-UHFFFAOYSA-N 405.437 2.265 0 40 HEAB Cc1cc(=O)c(O)c(C(C)(C)CC(=O)NCCNC(=O)c2cc3ccccc3[nH]2)o1 1547201071 ULSDUHSDSRNBSB-UHFFFAOYSA-N 411.458 2.349 0 40 HEAB CCC(C)(C)NC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1 4213686 ZIYYLRBWDQGZSX-UHFFFAOYSA-N 403.508 2.084 0 40 HEAB COc1ccccc1NC(=O)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 4231301 IXMGUMCHOUXLQL-UHFFFAOYSA-N 411.414 2.292 0 40 HEAB COc1ccc(OC)c(NC(=O)CN2CCCN(Cc3ccccc3)S2(=O)=O)c1 4483298 XRFIXRKDJACUGB-UHFFFAOYSA-N 419.503 2.095 0 40 HEAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2nc3nc(C)cc(C)n3n2)c1C 5021385 OMNPLCBNOBQPBX-ZDUSSCGKSA-N 413.434 2.291 0 40 HEAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)C1=O 6392822 BGXXSNQRFFTHAF-QHCPKHFHSA-N 421.453 2.352 0 40 HEAB CCOC(=O)N1CCN(C(=O)CCc2csc(NC(=O)c3ccco3)n2)CC1 11835249 ZZHLPZRYVGYDFK-UHFFFAOYSA-N 406.464 2.222 0 40 HEAB CN(CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)c1ccccc1 12558071 UTKWEUNMLNHZHS-IBGZPJMESA-N 405.495 2.231 0 40 HEAB O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)Nc1ccc2c(c1)NC(=O)CO2 12936998 LKQBPHJQWCZQQV-UHFFFAOYSA-N 415.471 2.030 0 40 HEAB Cc1sc2ncn(CC(=O)N3CCC[C@@H](C(N)=O)C3)c(=O)c2c1-c1ccccc1 12975446 JYVUMQZQPPHXDD-OAHLLOKOSA-N 410.499 2.157 0 40 HEAB CCCCOc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1OC 13042015 VIRBCCGOYGOSKM-UHFFFAOYSA-N 406.504 2.494 0 40 HEAB COc1ccc(N([C@H](C)C(=O)NCCN2CCCCC2)S(C)(=O)=O)cc1Cl 13678359 QEJLZIVGJPKGSR-CQSZACIVSA-N 417.959 2.105 0 40 HEAB O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1cccc(-c2nnnn2C2CC2)c1 14349461 FANNMKVYODIQBB-IAGOWNOFSA-N 408.462 2.179 0 40 HEAB C[C@H](C(=O)Nc1ccccc1F)N(C)CC(=O)N1CCN(Cc2ccccc2)CC1 16341399 RUMCRGDBTIFXGO-GOSISDBHSA-N 412.509 2.429 0 40 HEAB Cn1c(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc(=O)n(C)c1=O 19288722 PVQVHYWGHJFSND-UHFFFAOYSA-N 424.404 2.402 0 40 HEAB O=S(=O)(c1ccc(F)c(F)c1)N1CCO[C@@H](c2nc(-c3ccncc3)no2)C1 19293143 MIKUNRJAGISJHM-OAHLLOKOSA-N 408.386 2.172 0 40 HEAB O=C(c1c[nH]nc1C1CCN(C(=O)[C@@H]2CCCO2)CC1)N1CCc2ccccc2C1 19375326 ONXIZRVGCBOEAJ-FQEVSTJZSA-N 408.502 2.493 0 40 HEAB CC(C)NC(=O)[C@@H]1CN(C(=O)c2ccccc2F)C[C@]12Cc1ccccc1C(=O)N2 19449846 ZIQLRBSLNCJOCR-FDDCHVKYSA-N 409.461 2.147 0 40 HEAB CCc1[nH]c(=O)c(C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)cc1C 19521453 JBPAPTIYHUUQSR-UHFFFAOYSA-N 401.414 2.078 0 40 HEAB Cc1oc(C(=O)N2CCC[C@]3(C2)NC(=O)c2ccccc2N3)cc1CN1CCOCC1 19582490 QVLBYNKBSKSEQD-HSZRJFAPSA-N 424.501 2.208 0 40 HEAB Cc1nn(C(C)C)cc1S(=O)(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1 19583267 ZEPLZHZEMMTGQC-UHFFFAOYSA-N 413.503 2.242 0 40 HEAB COc1ccc(OC)c(N(CC(=O)Nc2cc(C)ccc2OC)S(C)(=O)=O)c1 20237169 BSUZALXPYSZPTN-UHFFFAOYSA-N 408.476 2.426 0 40 HEAB O=S(=O)(NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1 22227682 NCJSDFZMAGNBJP-UHFFFAOYSA-N 408.545 2.382 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCCc1ccc(F)cc1)c1ccc2c(c1)OCO2 22368028 XJKBYDXNXCPQQA-UHFFFAOYSA-N 408.451 2.069 0 40 HEAB Cc1ccccc1NC(=O)[C@H](C)N1CCN(CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 22929568 LSCKNPPOYGRNDN-GGPKGHCWSA-N 400.567 2.444 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1CCN(Cc2cccs2)CC1 23127523 BYOSEGBGNHRNGS-UHFFFAOYSA-N 415.515 2.121 0 40 HEAB O=C(NC[C@@H](c1cccs1)N1CCCC1)c1ccccc1CN1C(=O)CNC1=O 25384086 NTYLRYMQYNZEQU-KRWDZBQOSA-N 412.515 2.367 0 40 HEAB Cc1cc(CNC(=O)c2ccc(Br)c(S(N)(=O)=O)c2)ccc1F 31594203 ABXMVZSVBVCYPS-UHFFFAOYSA-N 401.257 2.474 0 40 HEAB CCc1cc2oc(=O)cc(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2cc1Cl 32739785 ZFMJDXZRABHVHI-MRXNPFEDSA-N 424.950 2.314 0 40 HEAB COC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2N1CC(=O)N1CCN(c2ccccc2F)CC1 32916329 KAURHAOEXALGTQ-XKGZKEIXSA-N 403.498 2.280 0 40 HEAB CN(C)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c[nH]2)cc1Cl 40153032 UAYLEFHCPAWXQO-UHFFFAOYSA-N 412.899 2.007 0 40 HEAB C[C@@H](c1nc(C2CC2)no1)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 40153596 HGPQSNNLNYEDHA-LBPRGKRZSA-N 419.507 2.006 0 40 HEAB CCSc1ccccc1NC(=O)NCCS(=O)(=O)N1C[C@H](C)O[C@H](C)C1 47857738 UOPVSYDAAOWLMU-OKILXGFUSA-N 401.554 2.359 0 40 HEAB COc1ccc(S(=O)(=O)NCCN2CCN(c3ccccc3F)CC2)cc1F 56997681 FBRWSWHNDXLQCT-UHFFFAOYSA-N 411.474 2.074 0 40 HEAB O=C(NCc1ccoc1)Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1 58158792 RLWZTQBFYMRRHU-UHFFFAOYSA-N 420.473 2.283 0 40 HEAB CN(C)CCNC(=O)Cn1cnc2cc(NC(=O)c3ccc(Cl)nc3)ccc21 61719222 MEEOHUNNZLQEGK-UHFFFAOYSA-N 400.870 2.015 0 40 HEAB Cc1cc(C)nc(N2CCC(C(=O)NCCS(=O)(=O)c3ccc(F)cc3)CC2)n1 79485900 SXDWWUQKTQGYHY-UHFFFAOYSA-N 420.510 2.039 0 40 HEAB CCOC(=O)c1cc2c([nH]c1=O)C[C@H](c1ccc(OC)c(OC)c1OC)CC2=O 95117706 FGAYVUVMXONIGG-NSHDSACASA-N 401.415 2.490 0 40 HEAB Cc1cccc(S(=O)(=O)N2CC[C@@]3(CN(c4cccc(F)c4)C(=O)CN3C)C2)c1 96237989 IHQGWOIZOCCPGB-NRFANRHFSA-N 417.506 2.246 0 40 HEAB OCCOc1cccc(-c2nc(O)c3cc(OC4CCOCC4)c(F)cc3n2)n1 97083574 MJEIYEZVQTUCDI-UHFFFAOYSA-N 401.394 2.465 0 40 HEAB COc1nsc(NC(=O)N2C[C@H]3C[C@H](N(C)c4ncnc5[nH]ccc45)C[C@H]3C2)n1 148543928 DNBCBAXDWNDRNO-GDNZZTSVSA-N 414.495 2.197 0 40 HEAB COc1ccc(N([C@H](C)C(=O)NCc2ccc(F)cc2)S(C)(=O)=O)cc1OC 220240647 PNVJCECZSIMJJL-CYBMUJFWSA-N 410.467 2.314 0 40 HEAB Cc1ccc(C(=O)NCc2nc(-c3cccs3)no2)cc1N(C)S(C)(=O)=O 222466086 IYSFPWCBMBENFK-UHFFFAOYSA-N 406.489 2.432 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCOc1ccccc1Cl)c1ccc(F)cc1 223668196 XNJVWJWPUUUFMU-UHFFFAOYSA-N 400.859 2.440 0 40 HEAB COc1cccc(CCCNC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)c1 224976906 GQWBZSARUBFPRX-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB COc1ccc(OC)c([C@H](C)NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1 225094124 MNODAHYHNBQPQI-ZDUSSCGKSA-N 418.471 2.397 0 40 HEAB CCC(=O)N1CC[C@H](c2cc3nc(C)c(CCC(=O)N4CCCCC4)c(O)n3n2)C1 257300502 RUNZHZIAQNDXHK-INIZCTEOSA-N 413.522 2.414 0 40 HEAB COCCN1C[C@]2(CCN(Cc3ccc(F)cc3)C2)Oc2ccccc2S1(=O)=O 306136680 QACHGTOVIYLYGF-OAQYLSRUSA-N 420.506 2.500 0 40 HEAB CCc1ccc(CN2CC[C@]3(C2)Cn2c(nn(C4CCCC4)c(=O)c2=O)CO3)cc1 306138027 RNAYVYCLEKWTOF-QHCPKHFHSA-N 410.518 2.257 0 40 HEAB O=C(NCC1CCS(=O)(=O)CC1)N1CC[C@]2(CCN(Cc3ccccc3)C2)C1 561632349 DVWNDCCJRHGCPR-NRFANRHFSA-N 405.564 2.119 0 40 HEAB CCc1nnc(Nc2cc([C@H]3CCCN3C(=O)/C=C/c3cnc[nH]3)nc(C)n2)s1 585290401 ASSQAKPUPGLEAP-LQYUOIDQSA-N 410.507 3.043 0 40 HEAB O=C(Nc1ccccn1)[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)N(c3cccc(F)c3)C2)C1 1148333381 BAZFTRZKMDOYOA-HZPDHXFCSA-N 410.449 2.451 0 40 HEAB C[C@H](COCC1CCCCC1)NC(=O)[C@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F 1178401299 SHXFCMKYSLBHBZ-LKUPVBHCSA-N 420.525 2.432 0 40 HEAB CN1CCN(C(=O)Cc2ccc(NC(=O)c3cccc(-n4ccnc4O)c3)cc2)CC1 1597217950 KACFLDIRNRUBLK-UHFFFAOYSA-N 419.485 2.147 0 40 HEAB Cc1cc(=O)n(CC(=O)N2CCC(COc3cccc(C(F)(F)F)n3)CC2)cn1 1775995377 RKFPGUVKJJPAIU-UHFFFAOYSA-N 410.396 2.283 0 40 HEAB Cn1cc(-c2cnc(OC3CCN(C(=O)c4cnc(O)c(Cl)c4)CC3)nc2)cn1 1889214349 SCXFPLCVYRMKEH-UHFFFAOYSA-N 414.853 2.315 0 40 HEAB COC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N2CCc3cc4c(cc3[C@H]12)OCO4 1562619 HPTPTUZAMJLCMK-WOJBJXKFSA-N 411.410 2.442 0 40 HEAB COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCC(C(N)=O)CC3)cc2)cc1 3283945 UAEJEJGYAMOWMT-UHFFFAOYSA-N 410.474 2.083 0 40 HEAB C[C@@H]1CN(C(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)C[C@@H](C)O1 4272338 ICNMWUURMBTOEP-IAGOWNOFSA-N 411.502 2.472 0 40 HEAB COc1ccc(N2C[C@@H](NC(=O)NCCc3ccc(OC)c(OC)c3)CC2=O)cc1 4373524 JXAVJTJBAYRSQK-INIZCTEOSA-N 413.474 2.360 0 40 HEAB CCN(C(=O)COC(=O)Cc1coc2cc(C)c(C)cc12)[C@@H]1CCS(=O)(=O)C1 5628101 ZQBPXUWOFJAMDZ-MRXNPFEDSA-N 407.488 2.171 0 40 HEAB C[C@H](OC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)NC1CC1 5959631 GPRNEDBJPGIAIV-HNNXBMFYSA-N 408.520 2.004 0 40 HEAB NS(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3ccc4c(c3)OCO4)sc2c1 6226426 RGPIKIWIEJKZCD-QHHAFSJGSA-N 403.441 2.324 0 40 HEAB NS(=O)(=O)c1cc(C(=O)OCC(=O)NC2CCCCCCC2)ccc1Cl 6639348 NPIXGSJEQZASPT-UHFFFAOYSA-N 402.900 2.373 0 40 HEAB C[C@@H](Nc1ccc2c(c1)OCCO2)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 7221983 SDXZGBBFWGBDPE-CYBMUJFWSA-N 405.476 2.147 0 40 HEAB CN(CC(=O)NC(C)(C)C)C(=O)CSc1nc2ccccc2c(=O)n1C1CC1 7861877 PPECWMDBRJQGDZ-UHFFFAOYSA-N 402.520 2.197 0 40 HEAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)OCCOc1cccc(Cl)c1 7974055 VCMFXHOJFGPSMY-UHFFFAOYSA-N 408.863 2.391 0 40 HEAB CCCn1c(N)c(C(=O)CSc2nc3ccc(Cl)cc3[nH]2)c(=O)n(C)c1=O 7990547 YDJFAIARDUXSJQ-UHFFFAOYSA-N 407.883 2.044 0 40 HEAB CCCCOc1ccc(C(=O)NCC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1 8134288 MOQQMJDNRPXSMR-UHFFFAOYSA-N 422.485 2.490 0 40 HEAB C/C=C/CN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccc(F)cc2)c(=O)n1C 8704232 KPLKYEVYAYZMQN-VBROQKIQSA-N 410.453 2.417 0 40 HEAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1ccccc1N1CCCC1 9154291 XTXXJTKWJPUYEJ-QHCPKHFHSA-N 420.469 2.455 0 40 HEAB COCCOC(=O)c1c(NC(=O)CNc2ccc(C)cc2F)sc(C(N)=O)c1C 9253690 IBBXBCZALKCXOZ-UHFFFAOYSA-N 423.466 2.457 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)Nc2cccc(C(=O)OC)c2)Oc2ccccc21 10009261 SBWZXZLXYIGGAA-KRWDZBQOSA-N 404.444 2.029 0 40 HEAB Cc1ccc(-c2nnc3n(Cc4cccc(C)c4)c4c(=O)[nH]c(=O)n(C)c4n23)cc1 10965107 VIVGAGMLELYMCY-UHFFFAOYSA-N 400.442 2.403 0 40 HEAB Cc1cccc(C)c1NC(=O)CNC(=O)COC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O 13003939 ZLKFAZGYOSOKPM-SJPCQFCGSA-N 400.475 2.297 0 40 HEAB CCCCn1c(=O)n(CC(=O)Nc2ccccc2)c(=O)c2c1ncn2Cc1ccco1 13040419 HFTJKTZCCNYEDK-UHFFFAOYSA-N 421.457 2.440 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)Cn2cnc(-c3ccc(C)cc3)cc2=O)n1 13806774 UNDRMVBPKIBAEE-UHFFFAOYSA-N 412.471 2.420 0 40 HEAB CC(C)[C@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 15969560 NRMUVLTVWIKAPL-KTIHBUSBSA-N 403.482 2.306 0 40 HEAB biogenic CC(C)NC(=O)[C@H]1C[C@@H](C2CCN(S(=O)(=O)c3cccc(F)c3)CC2)N(C)C1 19449776 LLHCUDZYNQBIEJ-LPHOPBHVSA-N 411.543 2.071 0 40 HEAB C[C@H](NC(=O)c1ccc(=O)n(CC(=O)NCc2ccc(F)cc2)c1)c1ccccn1 19749298 OCZDYEHDVLXECK-HNNXBMFYSA-N 408.433 2.190 0 40 HEAB Cn1ccnc1[C@H](NC(=O)Cn1cccc(C(=O)Nc2ccc(F)cc2)c1=O)C1CC1 19750660 VXBPNDUPONVBAZ-LJQANCHMSA-N 423.448 2.241 0 40 HEAB COc1ccc(CN(C)C(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1 20046562 GRXOUTNCJUIMRY-UHFFFAOYSA-N 418.515 2.129 0 40 HEAB COc1cc(OC)c2c(C)c(CC(=O)Nc3nc(CC(=O)O)cs3)c(=O)oc2c1 20427459 LONWXPJMOKTKFB-UHFFFAOYSA-N 418.427 2.383 0 40 HEAB O=C1O[C@@H](C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)Cc2ccccc21 22518855 DELFRGOBAJVKKA-MRXNPFEDSA-N 424.482 2.224 0 40 HEAB O=C(CCCc1nc2ccccc2c(=O)[nH]1)NCC1(N2CCOCC2)CCCCC1 23736306 ZYSKVEXMFLGHDM-UHFFFAOYSA-N 412.534 2.397 0 40 HEAB O=C(c1ccccc1COc1ccccc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 23990028 CGOBARYENUOTDM-IBGZPJMESA-N 414.527 2.211 0 40 HEAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2cccc(OCC(N)=O)c2)CC1=O 30923009 QOAIYGHOIHDYBH-LBPRGKRZSA-N 417.849 2.204 0 40 HEAB CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1cccc(N2C(=O)CCC2=O)c1 33000519 RNCIWOQFAVIVLC-UHFFFAOYSA-N 409.442 2.449 0 40 HEAB CC(C)NC(=O)CN(C)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 34870168 PRSPYNOOPXNFGL-HSZRJFAPSA-N 408.502 2.090 0 40 HEAB Cc1cn(C)nc1C(=O)N(CCN1CCOCC1)c1nc2ccc(F)cc2s1 36701888 VDXDHWRPEBTSBO-UHFFFAOYSA-N 403.483 2.456 0 40 HEAB COC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccccc1 57414201 RZXRWTRMWNYTDK-NRFANRHFSA-N 412.534 2.418 0 40 HEAB CN(C)C(=O)CN1CCC(NC(=O)c2cncc(-c3ccc(N(C)C)cc3)c2)CC1 79107596 CRDTYMNFLFUYTO-UHFFFAOYSA-N 409.534 2.097 0 40 HEAB Cn1cccc1C(=O)N1CCC[C@@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C1 95444186 JDSSCAUKAFBFJW-IRXDYDNUSA-N 418.538 2.393 0 40 HEAB CC(=O)N[C@H](C(=O)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)C(C)C 96544247 YKPCVSZCIIHNPW-KMPOOHAWSA-N 407.467 2.139 0 40 HEAB CCCn1nnnc1CN1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 96941292 SBPQKOSYSHQQGF-UHFFFAOYSA-N 402.890 2.104 0 40 HEAB CN(C)[C@@H](CNc1c(N2CCN(c3ccccc3)CC2)c(=O)c1=O)c1ccccc1 101696641 KEOMFCGDGULYNF-FQEVSTJZSA-N 404.514 2.324 0 40 HEAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)O)cc1 102403552 QKUZXNAWEBVQLA-FMUWMXLXSA-N 422.503 2.066 0 40 HEAB O=C(NC[C@H]1CN(Cc2ccccc2)CCO1)c1cccc(NC(=O)[C@H]2CCCO2)c1 104725644 PYZHFJIARPFHKA-FCHUYYIVSA-N 423.513 2.435 0 40 HEAB OC/C=C\[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 195774380 IRJIRVBMNHQFFM-UHFFFAOYSA-N 407.101 2.245 0 40 HEAB COC(=O)c1cn(C(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12 222649610 JFNIXKDANIJZSS-UHFFFAOYSA-N 416.455 2.397 0 40 HEAB Cc1ccccc1OCC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224274473 FEJLYQACTPZVPG-UHFFFAOYSA-N 418.515 2.354 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)NC[C@@](O)(c3ccco3)c3cccs3)cc21 225590664 HOQIHDVRYSNTDU-GOSISDBHSA-N 420.468 2.000 0 40 HEAB CN(C[C@@]1(O)CCCN(c2ccnc3cccnc23)C1)C(=O)CC(C)(C)CC(=O)O 257340822 ZHQLSJLNULCMIE-QFIPXVFZSA-N 414.506 2.311 0 40 HEAB CC(=O)c1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCOCC3)c2)c1 408601334 FROFSFBCGCFQGE-UHFFFAOYSA-N 402.472 2.471 0 40 HEAB COc1ccc(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 408703350 FJZKWLMGCHVJPX-ZDUSSCGKSA-N 406.460 2.260 0 40 HEAB Cc1cccc(N2C[C@H](C(=O)Nc3ccc(C[C@@H]4NC(=O)NC4=O)cc3)CC2=O)c1C 535830289 XTDWNLBLHNXYLB-AEFFLSMTSA-N 420.469 2.046 0 40 HEAB CC(C)n1cc(CN2CCC[C@@]3(CC(C(=O)NCc4cscn4)=NO3)C2)cn1 585101123 FYNCQASKKVXPEG-LJQANCHMSA-N 402.524 2.348 0 40 HEAB C[C@H](NC(=O)[C@@H](O)[C@H](O)c1nc2ccccc2[nH]1)c1nc(-c2cccc(F)c2)no1 1545119996 LFBTYLYZLVDCEE-HNHYXYPQSA-N 411.393 2.024 0 40 HEAB COCc1cn(C2C[C@@H]3CC[C@H](C2)N3S(=O)(=O)c2cc(F)ccc2OC)nn1 1889214031 VHUZUYGVKYTSLM-XYPWUTKMSA-N 410.471 2.129 0 40 HEAB O=C1COC[C@@]2(CN(Cc3ccc4c(c3)OCCO4)CCO2)CN1c1ccccc1 2037978182 FZINNVWNVHZIND-HSZRJFAPSA-N 410.470 2.092 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccccc2)CC1 789600 BCMAAJYELWPNOJ-UHFFFAOYSA-N 402.472 2.132 0 40 HEAB O=[N+]([O-])C(=C(N1CCOCC1)N1CCOCC1)/C(Cl)=C(\Cl)Br 1500174 QYGRCTZLAAEGJX-PKNBQFBNSA-N 417.087 2.138 0 40 HEAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)c1 3336843 NCOPHZDXKHLPJQ-UHFFFAOYSA-N 418.443 2.186 0 40 HEAB COc1ccccc1NC(=O)C[C@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)C(F)(F)F 4751548 VVGFIYBXIRGHMC-XBFCOCLRSA-N 413.396 2.224 0 40 HEAB COCCn1nnnc1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 4847450 QWEGOKVJSQHYEN-UHFFFAOYSA-N 412.494 2.114 0 40 HEAB CCCC[C@@]1(C(=O)OCC)N[C@@H](c2ccccc2OC)[C@H]2C(=O)N(CC)C(=O)[C@H]21 4884965 QNVKQTDEHSVIKW-VDNWNZSNSA-N 402.491 2.453 0 40 HEAB CC(C)(C)n1nc2c(c1NC(=O)C(=O)NCc1ccc3c(c1)OCO3)CSC2 5438236 KOFOVPZPLAKTDS-UHFFFAOYSA-N 402.476 2.369 0 40 HEAB CCCCNC(=O)CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NCCCC 5783642 KWTUVJGUKRYRER-GOSISDBHSA-N 411.568 2.255 0 40 HEAB CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCC(N)=O 6960656 HTSWZLHHMMFURW-LICLKQGHSA-N 409.442 2.351 0 40 HEAB Cc1ccc(F)cc1NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O 7061318 IMRDFZXBOZDJKS-OAQYLSRUSA-N 413.405 2.311 0 40 HEAB Cc1cccc(C(=O)N[C@@H](C)C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c1 7770703 XOBDBYFGWWFJOB-LSDHHAIUSA-N 412.442 2.090 0 40 HEAB COc1ccc(S(=O)(=O)NCC(=O)N2CCC(Cc3ccccc3)CC2)cc1 8158088 KAKVTPMWRARZOR-UHFFFAOYSA-N 402.516 2.455 0 40 HEAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N(C)Cc1cnn(Cc3ccccc3)c1)C2=O 8265623 GQCXVEVGWZUIBN-GAJHUEQPSA-N 423.517 2.391 0 40 HEAB CCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2Cl)c(=O)n1C 8706165 WXGSLBMBBYFWHI-LBPRGKRZSA-N 400.870 2.375 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3cccs3)CC2)cc1OC 8988568 WONQUJDAOSYGKA-UHFFFAOYSA-N 424.544 2.231 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)Nc2cccc(-c3ccc(=O)n(C)n3)c2)c1 10324755 ZDIBKWRVJVAHAU-UHFFFAOYSA-N 401.444 2.265 0 40 HEAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)Cc2cn3ccsc3n2)cc1 10747007 QTPOFTNSSWSNIU-UHFFFAOYSA-N 406.533 2.083 0 40 HEAB Cc1nc2c(C(N)=O)ncn2c(C)c1CCC(=O)NCc1ccc(OC(F)F)cc1 10867934 NVOGZLISQFKIRH-UHFFFAOYSA-N 417.416 2.295 0 40 HEAB Cc1ccc(-c2nnc3n(Cc4ccccc4C)c4c(=O)[nH]c(=O)n(C)c4n23)cc1 10964918 MLSHIQVMMZTOKT-UHFFFAOYSA-N 400.442 2.403 0 40 HEAB O=C(Cn1cc(OCc2ccc(F)cc2)c(=O)cc1CO)NCCc1ccccc1 12231145 WPCAOBZXDRBLMQ-UHFFFAOYSA-N 410.445 2.418 0 40 HEAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc(F)c(Cl)c1 12235993 UZAQDCANXYVYAH-LBPRGKRZSA-N 421.903 2.453 0 40 HEAB O=C(Nc1cccc(Cl)c1Cl)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12779513 NYYDPXRSEOGSLW-SECBINFHSA-N 404.275 2.097 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(Br)c(C(=O)NC2=NCCS2)c1 13001158 JDFCMOMPYLSMCG-UHFFFAOYSA-N 420.354 2.312 0 40 HEAB CCCN(C(=O)COc1ccc2c(C)cc(=O)oc2c1C)[C@@H]1CCS(=O)(=O)C1 13098955 XNWSYKSVTBFFBE-OAHLLOKOSA-N 407.488 2.214 0 40 HEAB O=C(CCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)N[C@H]1C=CS(=O)(=O)C1 13573216 GHCMOMYPQOKBBV-HKTDBJNNSA-N 418.496 2.096 0 40 HEAB COc1ccc(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)cc1 13726382 UMKQDMLYSJYIEA-UHFFFAOYSA-N 424.500 2.199 0 40 HEAB C[C@@H](OC(=O)c1ccc2c3c(cccc13)CC2)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 14196702 BPLYOGKMKOLPMT-CJNGLKHVSA-N 401.484 2.129 0 40 HEAB Cc1ccc(NC(=O)[C@H]2CC(=O)N=C(N3CCN(Cc4ccccc4)CC3)N2)c(C)c1 14606992 SJAAHZVELDPEST-OAQYLSRUSA-N 419.529 2.304 0 40 HEAB COC(=O)c1ccc(S(=O)(=O)N2CCC(c3nnc4ccccn34)CC2)cc1 15333581 FHWIWQWMDWBMJF-UHFFFAOYSA-N 400.460 2.084 0 40 HEAB CCn1ncc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(C)c(C)c3)=C2)c1C 19523905 LYJNICWAOVDNRR-UHFFFAOYSA-N 401.492 2.330 0 40 HEAB COc1ccc(CC(=O)NC2CCN(c3ncc4c(n3)CCOC4)CC2)cc1F 19559598 OHKIMLANHGSIAT-UHFFFAOYSA-N 400.454 2.025 0 40 HEAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H]2CCCc3ccccc32)cc1 20021139 CZJORWRMQRMADU-HXUWFJFHSA-N 418.515 2.184 0 40 HEAB Cn1c(C(=O)N2CCN(Cc3ccccc3)CC2)cc2c(=O)n3ccccc3nc21 20312290 ZDXMVZAQBAJRBK-UHFFFAOYSA-N 401.470 2.144 0 40 HEAB CC1(C)Cc2c(sc3nc(NCCCN4CCOCC4)n4ncnc4c23)CO1 20502723 SXWPFFYJURFYKT-UHFFFAOYSA-N 402.524 2.325 0 40 HEAB COc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCN(C)CC2)cc1OC 22458852 LOLUNQRCYQWQHN-MRXNPFEDSA-N 403.508 2.159 0 40 HEAB COc1ccc(-c2noc(CN3CCN(Cn4c(=O)oc5ccccc54)CC3)n2)cc1 22828133 HVXLYUVWYCGAPM-UHFFFAOYSA-N 421.457 2.428 0 40 HEAB COc1ccc(NC(=O)c2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1 24764996 SLLOCJNVZUQXGR-UHFFFAOYSA-N 415.471 2.450 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C(=O)NC3CC3)cc2)cc1C 24969633 RCAMURKMQQUMIQ-UHFFFAOYSA-N 415.515 2.455 0 40 HEAB CCN(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(F)cc1 39985732 NCRUBYTZTKEFBW-UHFFFAOYSA-N 424.494 2.212 0 40 HEAB O=C(c1ccco1)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2)CC1 57416648 VWAPMSXKSSYJKE-ZDUSSCGKSA-N 419.840 2.410 0 40 HEAB Cc1ccc(NC(=O)Cn2c(=O)n(C)c(=O)c3sc(N4CCCC4)nc32)c(C)c1 57520540 YVNCHCIKZWCEJV-UHFFFAOYSA-N 413.503 2.012 0 40 HEAB CS(=O)(=O)Nc1ccc2nc(SCC(=O)NC[C@H]3CCCO3)sc2c1 59489657 KRXYHOGTXMQZNT-LLVKDONJSA-N 401.535 2.055 0 40 HEAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)NCc2cn3c(n2)CCCC3)C(C)C)c1 65589576 XSKSECRRAIPXEI-HXUWFJFHSA-N 414.506 2.307 0 40 HEAB COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@@H]1C[C@@H]3C(=O)N1CCC[C@H](CO)C1)NC2=O 72339274 IRPMZNGKUFHNRT-MTKFESBHSA-N 414.502 2.181 0 40 HEAB COc1ccc2c(c1)OC1(CCN(C(=O)CCN3CCC(C)CC3)CC1)CNC2=O 72393339 HHXZPBWFGZHZCB-UHFFFAOYSA-N 415.534 2.301 0 40 HEAB C[C@@]1(c2ccccc2)CC(=O)N(CCC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)C1=O 79190898 WDAYFDBHKRSCJO-NRYAXDJKSA-N 411.546 2.474 0 40 HEAB biogenic O=C(Cc1ccc2c(c1)OCC2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 95480094 HTWWHDQLXUGKQI-UHFFFAOYSA-N 420.918 2.351 0 40 HEAB O=C(NCc1cccnc1)[C@H]1Cn2ccnc2C2(CCN(Cc3ccoc3)CC2)O1 96243820 NISKNFSXZLYILT-LJQANCHMSA-N 407.474 2.078 0 40 HEAB O=C(NCc1ccncc1)[C@@H]1C[C@]2(CO1)CN(C(=O)c1cccnc1)c1ccccc12 96262943 PTYVJRUHUGMBKP-XUZZJYLKSA-N 414.465 2.480 0 40 HEAB C[C@H](NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C)[C@H]1C[C@@H]2CC[C@@H]1C2 103063933 VURUUZFRBGNENC-KYEXWDHISA-N 422.576 2.254 0 40 HEAB O[C@H](COC[C@H]1C[C@H]2CC[C@H]1C2)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 106219763 UNWXQKNXCPTZFK-WJMWBRGCSA-N 402.535 2.347 0 40 HEAB COc1ccc(C[C@](C)(O)CNC(=O)c2ccccc2S(=O)(=O)C(F)F)cc1 206706058 WZTXAGKHPGGFFO-IBGZPJMESA-N 413.442 2.415 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)NCCOc2ccc(C)c(Cl)c2)ccc1OC 224153659 YDFLTISVFQKRJZ-UHFFFAOYSA-N 412.895 2.374 0 40 HEAB COC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1 225659676 TUAKVLLUQAIFTO-CYBMUJFWSA-N 406.460 2.275 0 40 HEAB CN1CCN(c2ncc3c(n2)[C@@]2(CCN(Cc4ccc5c(c4)CCC5)C2)COC3)CC1 248100897 DVHSOGHZCYGPLB-RUZDIDTESA-N 419.573 2.391 0 40 HEAB CCc1onc(C)c1-c1cccc([C@H]2CN(C(=O)CCN3CCOCC3)CCO2)n1 257274146 NJTIGZUXXAVULU-HXUWFJFHSA-N 414.506 2.230 0 40 HEAB CC(=O)N[C@]1(C)C[C@@H](c2cn(CC(N)=O)c3ccccc23)O[C@@H]2[C@H]1CC=C(C)[C@H]2O 257332429 XXHGPKHBNJSLEJ-JWDKOIGTSA-N 411.502 2.179 0 40 HEAB COC[C@@H](C)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1 408630962 YMXCNWIYJXJZLD-CQSZACIVSA-N 410.467 2.181 0 40 HEAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)c1O 409216484 LRYMGUQMDNEDIB-MLJKTZRHSA-N 406.460 2.122 0 40 HEAB CC(=O)N1CCC[C@H](CN2CCC(Cn3nc(-c4ccncc4)ccc3=O)CC2)C1 585503867 ZYOBHQIVEBOXKZ-HXUWFJFHSA-N 409.534 2.276 0 40 HEAB CS(=O)(=O)c1ccc(CCC(=O)NC2CN(c3ncnc4ccsc34)C2)cc1 1775975871 OZXKGQMGNWJQNN-UHFFFAOYSA-N 416.528 2.032 0 40 HEAB Cc1ccc(Cc2nn3c(=O)/c(=C/C4=Cc5ccccc5OC4)sc3nc2=O)cc1 2417056 VKNIVKGYRUDMME-NDENLUEZSA-N 415.474 2.386 0 40 HEAB O=C1CN(C(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)c2ccccc2N1 3355379 AYTVJGKKHXQGPJ-INIZCTEOSA-N 411.439 2.018 0 40 HEAB COc1ccc(C)cc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 3567238 DZYUQEIAIHZENM-UHFFFAOYSA-N 408.451 2.416 0 40 HEAB CCc1ccccc1N1C(=O)C(Cl)=C(NS(=O)(=O)c2ccc(N)cc2)C1=O 3947391 JTTUJSJWTRYAMY-UHFFFAOYSA-N 405.863 2.133 0 40 HEAB COc1ccc(Cn2c(C)c(C)n3c4c(=O)n(CC(C)C)c(=O)n(C)c4nc23)cc1 4314077 DVFRKPBWEKBRLR-UHFFFAOYSA-N 409.490 2.479 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)Nc1ccc(NC(C)=O)cc1 4815380 XTMYLJRBLWNRIJ-ZDUSSCGKSA-N 405.476 2.268 0 40 HEAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCc2cc3c(cc2C1)OCCCO3 5349922 LZVNQXOOQJHVJC-UHFFFAOYSA-N 403.456 2.366 0 40 HEAB O=C(C(Sc1nc2ccccc2[nH]c1=O)C(=O)N1CCCCC1)N1CCCCC1 5729198 AJFDOLJDUNMJRZ-UHFFFAOYSA-N 414.531 2.409 0 40 HEAB CCOc1ccc(C(C)=O)cc1COC(=O)CNC1=NS(=O)(=O)c2ccccc21 6101052 JNXYMKWEATWSCE-UHFFFAOYSA-N 416.455 2.070 0 40 HEAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(=O)[nH]n3)ccc2C)cc1 6510034 UMDYDEUYROCKRG-UHFFFAOYSA-N 414.443 2.140 0 40 HEAB NC(=O)NC(=O)[C@H](Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccccc1 7781077 DMWBAMGIPZCXCK-QGZVFWFLSA-N 411.487 2.481 0 40 HEAB CSCC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)O 8191182 HZNUAEWXEBVGGR-CYBMUJFWSA-N 420.940 2.061 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1 8273252 IXLOYJPPALNBEL-UHFFFAOYSA-N 419.547 2.385 0 40 HEAB O=C(Cn1cnc2ccc(Br)cc2c1=O)NCc1ccc2c(c1)OCO2 8942814 ULAFESMMVMKIRA-UHFFFAOYSA-N 416.231 2.204 0 40 HEAB Cc1occc1-c1nnc(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)o1 9364518 HSUHPSMRCWUDNN-UHFFFAOYSA-N 405.436 2.016 0 40 HEAB O=C(CSC1=NCCS1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 10863318 FHACZDJLJWDOFG-UHFFFAOYSA-N 419.981 2.009 0 40 HEAB Cc1nc2nc(N)nn2c(C)c1CCC(=O)N(C)Cc1cnn(-c2ccccc2)c1 10898198 JKUYYZDMCYXMQB-UHFFFAOYSA-N 404.478 2.100 0 40 HEAB CN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1cccc(-n2cnnn2)c1 12096464 XDQXLUBCTXQARK-UHFFFAOYSA-N 403.801 2.270 0 40 HEAB Cc1cc(C(=O)Cn2c(=O)c(F)cn([C@H]3CCCO3)c2=O)c(C)n1Cc1ccco1 12598759 SZPQEKASPJVNDU-LJQANCHMSA-N 415.421 2.401 0 40 HEAB C[C@H](OC(=O)[C@@H](C)NS(=O)(=O)c1ccc(F)cc1)C(=O)N(C)C1CCCCC1 12811155 DPWDQTVLBQBFRT-KGLIPLIRSA-N 414.499 2.215 0 40 HEAB COc1cccc(N2C[C@H](C(=O)NCCNC(=O)c3ccc(C)c(F)c3)CC2=O)c1 12914416 NUYMDMOWALWQFK-MRXNPFEDSA-N 413.449 2.042 0 40 HEAB CC1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1 13041052 LFHBEGYVCWBZED-UHFFFAOYSA-N 415.943 2.031 0 40 HEAB Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(S(C)(=O)=O)cc3)C(=O)[C@@H]2C)cc1 14094602 LIJYCVKANQFFCS-AWEZNQCLSA-N 415.471 2.194 0 40 HEAB Cc1cc(C(=O)COC(=O)c2cnc3n(c2=O)CCS3)c(C)n1Cc1ccco1 15512940 DOANRBFYQVUBSD-UHFFFAOYSA-N 413.455 2.448 0 40 HEAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12 16051010 BAYXFTRHUILFBA-UHFFFAOYSA-N 405.410 2.449 0 40 HEAB O=C(C[C@H]1SC(=O)N(Cc2ccccc2)C1=O)Nn1cnc2ccccc2c1=O 16673070 RGSXTBKDEKRFLP-MRXNPFEDSA-N 408.439 2.121 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2csc(-c3ccc(C)cc3)n2)NC(=O)NC1 18343306 HSRJFRSEQFZAJX-UHFFFAOYSA-N 401.444 2.405 0 40 HEAB CNc1cc(C2CCN(S(=O)(=O)c3ccccc3)CC2)nc(CN(C)C(C)=O)n1 19710087 GJBNEKJPXFRAJZ-UHFFFAOYSA-N 417.535 2.065 0 40 HEAB Cc1cnc(C(=O)N2CC[C@@H](c3nc(C)c4c(n3)N(CC(C)C)C(=O)CC4)C2)cn1 19738877 NKVDDLJPOJTNIP-MRXNPFEDSA-N 408.506 2.448 0 40 HEAB O=C(NCCN1CCOCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2 19894385 ZGACTIZPZZGAQG-DOMZBBRYSA-N 413.400 2.198 0 40 HEAB CSCC[C@@H]1N[C@]2(C(=O)Nc3ccc(C)cc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12 20610858 HGEBMVUMLBLGLT-SUWCGCSTSA-N 413.543 2.411 0 40 HEAB biogenic COc1ccc(OC)c(N2C[C@H](C(=O)Nc3ccc(Cn4cncn4)cc3)CC2=O)c1 20723860 AVTHWHZSDSTJEY-MRXNPFEDSA-N 421.457 2.335 0 40 HEAB CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1 20898410 INXLBURTMZFYKT-UHFFFAOYSA-N 422.547 2.030 0 40 HEAB CCc1nc2sc([C@H](c3ccc(F)cc3)N3CCN(C(C)=O)CC3)c(O)n2n1 22855113 BXVPEMWZTPACOD-INIZCTEOSA-N 403.483 2.451 0 40 HEAB CC(=O)Nc1cccc(NC(=O)[C@H](C)NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)c1 32071757 NNWYTVYNSDCMPE-HOCLYGCPSA-N 408.458 2.141 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(Cl)cc1 32093254 YIGWDRAFLJHSSM-DFBGVHRSSA-N 401.916 2.180 0 40 HEAB CN(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1nc2ccccc2c(=O)[nH]1 35388099 BBPCIZQXSOSMRS-UHFFFAOYSA-N 423.864 2.228 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3[C@@H]4C=CC=NN4[C@H](C(=O)c4ccccc4)[C@@H]3C2=O)cc1 35945785 JXHXEYNYNALUNC-NMLBUPMWSA-N 401.422 2.292 0 40 HEAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)N1CCNC1=O)CC2 36387041 LINKIYFKXIOXIF-LJQANCHMSA-N 401.488 2.265 0 40 HEAB CC[C@H](C)n1nccc1NC(=O)[C@H](C)OC(=O)[C@H](C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 36398778 AXNBTLWRZNWUJU-QXKUPLGCSA-N 418.494 2.288 0 40 HEAB O=C(COc1ccccc1F)NCCn1ncc2c(NCc3ccco3)ncnc21 38484206 YLUZXUVVVWNJFF-UHFFFAOYSA-N 410.409 2.366 0 40 HEAB CC(C)NS(=O)(=O)c1cccc(C(=O)N2CCC(C(=O)N(C)C(C)C)CC2)c1 40090959 AJMYVDVVOQSYMJ-UHFFFAOYSA-N 409.552 2.092 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC(C)CC3)C2)cc1OC 47081156 VGSSUVVATODQTA-INIZCTEOSA-N 410.536 2.363 0 40 HEAB CCc1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)N(C)C)cc1 51134418 DEEPIXPQZMYJBD-FQEVSTJZSA-N 416.547 2.021 0 40 HEAB NC(=O)[C@H]1CN(C(=O)c2cccnc2Sc2ccc(Br)cc2)CCO1 58428150 KTYJVBNPEYRJBT-CQSZACIVSA-N 422.304 2.322 0 40 HEAB CCOC(=O)C1=C(CN(CC(=O)OC(C)(C)C)c2ccccc2)NC(=O)N[C@@H]1C 72308530 MRCWHPIIKSFRLB-CQSZACIVSA-N 403.479 2.353 0 40 HEAB CC(C)n1cnc2c1[C@H](C(=O)NCc1cccnc1)N(C(=O)c1cccnc1)CC2 96147264 PLFFJGHIGGSUFD-HXUWFJFHSA-N 404.474 2.310 0 40 HEAB CC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@H](O)c2ccco2)c1 97260279 GTQLLLWKARBULK-HNNXBMFYSA-N 400.884 2.425 0 40 HEAB Cc1cc(-c2ccccc2C(=O)O)nc(CC2CCN(S(=O)(=O)N(C)C)CC2)n1 257214034 CKFYBVDPDBOSLZ-UHFFFAOYSA-N 418.519 2.211 0 40 HEAB CCN(CC)C(=O)c1c[nH]nc1[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1 257267014 MFPFXUNULOBCME-OAHLLOKOSA-N 420.535 2.469 0 40 HEAB Cc1cncc(C(=O)N2C[C@@H]3Cc4nnc(C(=O)Nc5ccccc5)n4C[C@H]3C2)c1 306126635 FAQTXXFCWXOPKV-DLBZAZTESA-N 402.458 2.178 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)Nc1cccc(NC(C)=O)c1 408582351 CNDZLMZXCAZVCY-ZDUSSCGKSA-N 405.476 2.268 0 40 HEAB C[C@@H](C(=O)OCC(=O)Nc1ccccc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408652352 CIWVGJKGNLJNQR-UKTVDESPSA-N 404.850 2.241 0 40 HEAB COc1ccc(CNC(=O)c2ccccc2NC(=O)C(=O)NCc2ccco2)cc1 408710173 REIBYOSFALPUDX-UHFFFAOYSA-N 407.426 2.473 0 40 HEAB Cc1cc(C)n(-c2ccc(=O)n(C3CCN(Cc4nnc(C(F)(F)F)o4)CC3)n2)n1 1776000713 HAWVBCTVAPJFGO-UHFFFAOYSA-N 423.399 2.285 0 40 HEAB CCn1cc(S(=O)(=O)N2C[C@@H]3CCC[C@]3(COc3ncc(C)cn3)C2)nc1C 1888876251 UTGWOVOIJJPXNK-QFBILLFUSA-N 405.524 2.180 0 40 HEAB Cc1cc2nc(C)n(CC(=O)N(C)C[C@@]3(O)CCCN(c4cnccn4)C3)c2cc1C 2037880121 BQMQVKPNNYYNOH-QHCPKHFHSA-N 422.533 2.241 0 40 HEAB CN(Cc1ccc(OCCn2cccn2)cc1)C[C@@]1(O)CCCN(c2cnccn2)C1 2037921679 GFKBGXLMJFRNGB-QHCPKHFHSA-N 422.533 2.215 0 40 HEAB Cc1ccc(C(=O)N2CCC[C@@]3(CC(C(=O)N(C)Cc4ccccn4)=NO3)C2)cn1 2055835060 UXVZWIHXKQQMSE-JOCHJYFZSA-N 407.474 2.195 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3O)CC2)cc1 3256623 XXSAJMGDWHJXQA-UHFFFAOYSA-N 417.531 2.385 0 40 HEAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2c(c1)OCO2 3309761 NKMPNBQKMLZZBT-FPYGCLRLSA-N 416.455 2.088 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)COC(=O)/C=C/c2ccc(OC)cc2)n1 3372684 AIMHBKURSDOLIV-RMKNXTFCSA-N 404.444 2.452 0 40 HEAB COc1ccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)cc1 4156559 QWZASYGGEXFFEY-SBCNTATESA-N 413.470 2.477 0 40 HEAB COC(=O)c1c(NC(=O)[C@@H]2COc3ccccc3O2)sc2c1CCN(C(C)=O)C2 4275161 MNZKLHSREDJTKZ-HNNXBMFYSA-N 416.455 2.218 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)c1 4497727 AXDJNEYDXJPAQM-OAHLLOKOSA-N 404.488 2.404 0 40 HEAB COc1cc([C@@H]2N[C@@H](C(=O)O)CS2)ccc1OC(=O)c1ccc2c(c1)OCO2 4554641 GMVHVIPCXLCLQP-SJKOYZFVSA-N 403.412 2.431 0 40 HEAB O=C1C[C@@H](C(=O)Nc2ccc(Cl)cc2)NC(N2CCN(c3ccccc3)CC2)=N1 4914829 XZSHKMLFBLCMHD-SFHVURJKSA-N 411.893 2.345 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1C 4937846 PCLNUVJZTSDGSU-AWEZNQCLSA-N 420.487 2.106 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1 5120089 SHHNCAYQDVWZID-UHFFFAOYSA-N 414.936 2.344 0 40 HEAB COc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccccc4F)c3n2)cc1OC 5143453 TURDCNQLJXQAFU-UHFFFAOYSA-N 409.377 2.031 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(NC(=O)c2nc3nccc(C)n3n2)ccc1C 6052117 URUVDIWSTPNBOV-UHFFFAOYSA-N 402.480 2.024 0 40 HEAB Cc1ccc(OCC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1C 6552257 OPWFIIBYZCAAAD-UHFFFAOYSA-N 422.478 2.481 0 40 HEAB Cc1cc(C)c(S(=O)(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)c(C)c1 6590639 SAXYQELXAZSSNL-UHFFFAOYSA-N 412.519 2.098 0 40 HEAB O=C(Cn1c2c(sc1=O)[C@@H]1c3ccccc3OC[C@H]1CS2)N1CCOCC1 6606373 MIGVWRFAGYLWKE-LRDDRELGSA-N 404.513 2.015 0 40 HEAB O=C(Nc1nnc(-c2ccccc2)o1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 6653887 OAWHQIFBWJGNRQ-AWEZNQCLSA-N 406.398 2.499 0 40 HEAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(S(C)(=O)=O)cc3)CC2=O)cc1 6881974 ABMJURAPSREPKN-CQSZACIVSA-N 402.472 2.480 0 40 HEAB O=C1C[C@@H](CNS(=O)(=O)c2ccccc2Cl)CN1c1ccc2c(c1)OCO2 9037471 NONHMKLBWXWWLU-LBPRGKRZSA-N 408.863 2.400 0 40 HEAB COc1ccc(NC(=O)CN2CCC(C(=O)NCc3cccnc3)CC2)c(OC)c1 9070795 MQUAHHOPXUUERJ-UHFFFAOYSA-N 412.490 2.066 0 40 HEAB CC(=O)Oc1ccc(/C=c2\sc3nc(=O)c(Cc4ccccc4)c(C)n3c2=O)cc1 9223195 NEYMDAWPORLPEL-MOSHPQCFSA-N 418.474 2.488 0 40 HEAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@H]1c1ccccc1 9340429 TXRKAMCNDJYMPL-PMACEKPBSA-N 424.476 2.354 0 40 HEAB NC(=O)c1nn(CC(=O)N(Cc2ccco2)Cc2cccs2)c(=O)c2ccccc12 9591440 PVARZRRVQWKVND-UHFFFAOYSA-N 422.466 2.379 0 40 HEAB COc1ccc(-c2cc(Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)on2)cc1 9738734 IISKDEBEXXRYOP-UHFFFAOYSA-N 415.471 2.345 0 40 HEAB CNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(NC(=O)C3CC3)cc2)cc1 10902301 JKUKWCMNIQLETC-UHFFFAOYSA-N 415.515 2.192 0 40 HEAB Cc1cc(C)cc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)c1 11858269 JJZLURTXGOTUCO-UHFFFAOYSA-N 408.501 2.479 0 40 HEAB CC(=O)c1c(C)nn(CCC(=O)N2CCC[C@]3(C2)NC(=O)c2ccccc2N3)c1C 12089294 ZJDQYUQJQBVBIR-JOCHJYFZSA-N 409.490 2.267 0 40 HEAB COc1ccccc1OCC(=O)N1CCC[C@H](c2cc(O)nc(-c3cnccn3)n2)C1 12729199 ZYCZVIVBVHXZAU-HNNXBMFYSA-N 421.457 2.433 0 40 HEAB COC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1 12771346 KDQWENNJMZRYEO-CYBMUJFWSA-N 407.444 2.239 0 40 HEAB O=C(Nn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc(N2CCCC2=O)cc1 12803504 XUJDAXUIDVPSNA-UHFFFAOYSA-N 414.425 2.093 0 40 HEAB Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccc(F)cc2)ccc1F 13371826 UULGPGVMSKXDEV-ROUUACIJSA-N 415.483 2.002 0 40 HEAB COc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1OC 15589378 LZXFUNXSRRUTCJ-UHFFFAOYSA-N 420.487 2.285 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCO4)c2)C[C@@H](C)O1 16018666 DYKOWXITPJOMMK-OKILXGFUSA-N 418.471 2.466 0 40 HEAB COc1ccc(S(=O)(=O)NCc2ccccc2-n2ccnc2)cc1NC(C)=O 19022207 DLZDHFFNXKWDOU-UHFFFAOYSA-N 400.460 2.318 0 40 HEAB C[C@@H](C(=O)NCCn1ncc(-c2cnccn2)c1-c1cccs1)N1CCCC1=O 19080250 GLDITSIYRLJYBE-AWEZNQCLSA-N 410.503 2.196 0 40 HEAB COc1ccc(CNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 19934534 NLOOVBMICYPWPT-QGZVFWFLSA-N 410.879 2.192 0 40 HEAB COCCn1c(C)cc(O)c([C@@H](c2cccc(Cl)c2)N2CCN(C)CC2)c1=O 22697649 MUIQKSIKZJBNJX-HXUWFJFHSA-N 405.926 2.499 0 40 HEAB CCN1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)CC1 23423259 YAKOBQBDRZBCRY-UHFFFAOYSA-N 411.543 2.313 0 40 HEAB O=C(Cn1cnc2c(oc3ccccc32)c1=O)NC(=O)Nc1ccc2c(c1)OCO2 24424772 YRKNNHFSZSCETN-UHFFFAOYSA-N 406.354 2.220 0 40 HEAB Cc1ccc(SCCNC(=O)C2CCN(c3ccc4nnnn4n3)CC2)cc1C 24886116 VNDMFNCWTJFIJN-UHFFFAOYSA-N 411.535 2.261 0 40 HEAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1ccc(-n2cnnn2)cc1 25188539 FRTSCFZLDHEEMW-UHFFFAOYSA-N 415.251 2.102 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(-c2nn(CN3CCOCC3)c(=S)o2)c1 25338265 MLSKQYYCVDAQPO-UHFFFAOYSA-N 412.537 2.193 0 40 HEAB O=C([C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)N1CCN(c2ccccc2F)CC1 29053048 YXYLPGUGHQJUME-HNNXBMFYSA-N 411.433 2.256 0 40 HEAB O=C(CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H]1CCS(=O)(=O)C1 30288327 JASJJEAZCCXKGX-SNVBAGLBSA-N 404.332 2.439 0 40 HEAB O=C(N[C@H](CN1CCOCC1)c1ccccc1)C1CCN(C(=O)c2cccnc2)CC1 32777527 GKEKWIVLYPXONY-JOCHJYFZSA-N 422.529 2.124 0 40 HEAB COc1ccc(COC[C@@H](O)Cn2cnc3cc(OC)c(OC)cc3c2=O)cc1 32907339 HEOIDHPWGPFVRT-HNNXBMFYSA-N 400.431 2.000 0 40 HEAB O=C(Nc1ccc2c(c1)OCCO2)c1nc(O)c2nnn(Cc3ccc(F)cc3)c2n1 35315552 MJELWAJHPPQYJN-UHFFFAOYSA-N 422.376 2.138 0 40 HEAB CCN(CC(=O)NCc1ccc(F)cc1)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 35354769 HFWAFLTWZWTPGI-BTYIYWSLSA-N 404.486 2.222 0 40 HEAB O=C(c1ccco1)N1CCN(c2ncccc2C(=O)N2CCCC[C@@H]2CCO)CC1 36740060 JETFELPJBQXSIL-QGZVFWFLSA-N 412.490 2.014 0 40 HEAB CC(C)C(=O)N1CCCc2cc([C@H](O)CN3CCN(c4cnccn4)CC3)ccc21 36741219 HUHYLFGQAFGRMT-OAQYLSRUSA-N 409.534 2.267 0 40 HEAB CCCS(=O)(=O)N1CCCC[C@@H]1C(=O)N(C)Cc1ccc(C(=O)NC2CC2)cc1 40150846 QZHAIOPNKQCMSV-LJQANCHMSA-N 421.563 2.132 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C=O)CC3)cc2Cl)cc1 44904999 SJDSUFSCWBKSKX-UHFFFAOYSA-N 421.906 2.363 0 40 HEAB CC1CCN(S(=O)(=O)NCc2ccnc(OCc3ccc4c(c3)OCO4)c2)CC1 48311484 NDUHJRRULGYIOQ-UHFFFAOYSA-N 419.503 2.456 0 40 HEAB COc1ccc(C2(CNC(=O)Cc3n[nH]c(=O)c4ccccc34)CCOCC2)cc1 56451865 IJAONQGCYREZCV-UHFFFAOYSA-N 407.470 2.339 0 40 HEAB CCCCN1CCN(C(=O)CN2N=C(c3nc(-c4ccccc4)no3)CCC2=O)CC1 72329678 KDZPYBCXXHQGLH-UHFFFAOYSA-N 424.505 2.007 0 40 HEAB C[C@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)NCc1ccncc1 72404288 ZYVBTAGVDUWXOA-HNNXBMFYSA-N 401.898 2.272 0 40 HEAB CN1CCN(C[C@@H](O)CN(C)C(=O)CCCc2ccc(Cl)c(Cl)c2)CC1 78996085 ZGGGOVLSINHQOX-INIZCTEOSA-N 402.366 2.383 0 40 HEAB CC[C@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCC(C(=N)O)CC1 82055995 QPMVMRMZIXSXKD-MRXNPFEDSA-N 406.512 2.111 0 40 HEAB NC(=O)c1cc([C@H]2CCCN(c3ccc(F)cc3S(=O)(=O)C(F)(F)F)C2)n[nH]1 95410436 VEACMSJJMOUIAG-VIFPVBQESA-N 420.388 2.325 0 40 HEAB CNC(=O)CS(=O)(=O)C1CCN(C(=O)c2ccc(-c3cccs3)cc2)CC1 96377118 APZMGNZAVVITFW-UHFFFAOYSA-N 406.529 2.181 0 40 HEAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)c1 222765541 VFBUXXYIURDIDL-CQSZACIVSA-N 424.494 2.482 0 40 HEAB COC(=O)c1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)C)c(C)c2)cc1 223247162 KIJAULGANNLLMO-UHFFFAOYSA-N 406.460 2.049 0 40 HEAB CCOc1ccccc1N(CC(=O)NCCOc1ccccc1C)S(C)(=O)=O 223650141 QJGOOBYEBDTBJW-UHFFFAOYSA-N 406.504 2.355 0 40 HEAB CS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)c1ccc(F)cc1 224841774 PIQPQEKFEOFUAR-UHFFFAOYSA-N 420.506 2.456 0 40 HEAB CN1CCC(Oc2ccc(NC(=O)CN(C)S(=O)(=O)c3ccccc3)cc2)CC1 225555353 QRICSMQVKNDGEN-UHFFFAOYSA-N 417.531 2.419 0 40 HEAB Cc1cc(C)nc(O[C@H]2CCN(C(=O)c3ccccc3S(=O)(=O)C(F)F)C2)n1 253471818 FVBMPOXGJWKKCW-ZDUSSCGKSA-N 411.430 2.383 0 40 HEAB Cc1cnc(C(=O)NC[C@]2(c3ccccc3)CC[C@@H](O)[C@H](N3CCOCC3)CC2)cn1 257339660 ZCRAGMKJVYFELT-CQOQZXRMSA-N 424.545 2.089 0 40 HEAB COc1cc2c(cc1OC)[C@@H](NC(=O)CCn1c(O)nc3ccccc3c1=O)CC2 524733793 POHIMRMZKZFWET-KRWDZBQOSA-N 409.442 2.313 0 40 HEAB O=C1[C@@H](N2CCC(Cn3cnc4ccccc4c3=O)CC2)CCN1CC(F)(F)F 1776007946 OFRGNBSUAFVELQ-KRWDZBQOSA-N 408.424 2.272 0 40 HEAB O=S(=O)(c1ccccc1F)N1CC[C@H](COc2ccc3nnc(C4CC4)n3n2)C1 1888922167 MOQSHBYAKRDLKJ-ZDUSSCGKSA-N 417.466 2.230 0 40 HEAB COC(=O)C1=C(CSc2nnc(N)s2)NC(=O)N[C@@H]1c1cc(C)ccc1C 4436491 GCXMKMCFXGABBD-CYBMUJFWSA-N 405.505 2.310 0 40 HEAB O=C(Cn1c(=O)c2sccc2n(Cc2ccc(F)cc2)c1=O)N1CCCCC1 6757076 QBNLUJKBOSGTPY-UHFFFAOYSA-N 401.463 2.425 0 40 HEAB COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)c(=O)n2C 6915276 JCYRUBLVMCNFIR-UHFFFAOYSA-N 408.458 2.098 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2sccc2C)cc1 7898220 GSAFIKJMLYLMSG-UHFFFAOYSA-N 409.533 2.294 0 40 HEAB COc1cc(OC)cc(C(=O)OCC(=O)N2CCN(c3ccccc3F)CC2)c1 8098094 IFWGAYILUUATNL-UHFFFAOYSA-N 402.422 2.349 0 40 HEAB O=C1COc2ccc(C(=O)CSc3nnc(NC[C@@H]4CCCO4)s3)cc2N1 8356416 OZXWXIRBRIGGLA-NSHDSACASA-N 406.489 2.435 0 40 HEAB CCCCc1nn2c(=O)cc(COC(=O)CNC(=O)c3ccccc3C)nc2s1 8605417 DMAUTCRAPJZUFI-UHFFFAOYSA-N 414.487 2.275 0 40 HEAB CN(C)S(=O)(=O)c1cccc(CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)c1 9545040 MTOHUCBTQPXWIF-LJQANCHMSA-N 419.528 2.282 0 40 HEAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)C(C)(C)C)CC4)ncnc32)cc1 9851249 AZBPRLFHCOHDTD-UHFFFAOYSA-N 409.494 2.304 0 40 HEAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@H](C)c3cccs3)C2=O)cc1OC 11590530 JEHOGSAMANTRBT-MPBGBICISA-N 417.487 2.410 0 40 HEAB CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccccc2F)n1 12711864 PPDMHJVPGSHONA-UHFFFAOYSA-N 408.440 2.165 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccsc3c2=O)cc1 12778734 JXQBNJDACYIPLU-UHFFFAOYSA-N 420.516 2.127 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)Nc3cc(S(C)(=O)=O)ccc3F)CC2=O)c1 12900580 VELSQWBITQNNRB-LBPRGKRZSA-N 406.435 2.229 0 40 HEAB COCCNS(=O)(=O)c1cccc(C(=O)Nc2nnc(-c3ccccc3)s2)c1 12917072 BJGXSFQGBSFCNF-UHFFFAOYSA-N 418.500 2.382 0 40 HEAB CCOC(=O)c1sc(N)c(C(=O)OCC)c1CSc1n[nH]c(=O)n1C1CC1 13002596 LYNXRGIPJQESDY-UHFFFAOYSA-N 412.493 2.196 0 40 HEAB C[C@H]1CN([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C[C@@H](C)O1 13038830 JLJOORNTYDQCGH-IXDOHACOSA-N 409.552 2.297 0 40 HEAB O=C1[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1CCc1ccccc1 13573822 WDEINBOUOXDXJQ-FDGPYGQJSA-N 401.466 2.156 0 40 HEAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)Nc1cccc(S(C)(=O)=O)c1 15518165 XBDIGNSSSZIXOU-HNNXBMFYSA-N 413.503 2.302 0 40 HEAB COc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 15615354 ALFKVBJIVRQNOK-UHFFFAOYSA-N 424.544 2.353 0 40 HEAB Cc1nc(CC(=O)N2CCC[C@@H]2c2ccc(C(=O)N3CCOCC3)cn2)cs1 19708216 VAYIUCHWIDYNSD-GOSISDBHSA-N 400.504 2.225 0 40 HEAB CC(=O)NCC(=O)N1CC[C@H](c2ncc(C(=O)Nc3ccc(Cl)cc3)c(C)n2)C1 19757984 PVLKLQQAXXNLGE-AWEZNQCLSA-N 415.881 2.143 0 40 HEAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c1C 20039833 OLOUDGKBFSEELL-UHFFFAOYSA-N 423.466 2.172 0 40 HEAB COc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1OC 20245092 UZTMQOMABJWLTM-UHFFFAOYSA-N 411.455 2.094 0 40 HEAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@H]1c1ccccc1 20636919 CFNCQLHKNUXGSO-PMACEKPBSA-N 424.476 2.354 0 40 HEAB Cc1ccc(-c2noc(CN3CCN(CCC(=O)Nc4cc(C)on4)CC3)n2)cc1 22824912 ZSUPYOJWKDFHLU-UHFFFAOYSA-N 410.478 2.488 0 40 HEAB O=C(Cn1nc(S(=O)(=O)c2ccccc2)ccc1=O)Nc1cccc(Cl)c1 23126251 OCQIVKCUYBDUPO-UHFFFAOYSA-N 403.847 2.368 0 40 HEAB CCOc1ccc(-n2nnnc2CN2CCN(C(=O)Cc3cccs3)CC2)cc1 23134981 ACNMCHLDWSAQOI-UHFFFAOYSA-N 412.519 2.009 0 40 HEAB O=C(N[C@@H](N[C@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1)c1ccc(Cl)cc1 24302834 SPKCBQWZGLVATM-FUHWJXTLSA-N 406.891 2.056 0 40 HEAB O=C(NC[C@@H]1CCCO1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610400 RWLRTLXVLLEGSE-KRWDZBQOSA-N 400.928 2.177 0 40 HEAB CCCC1(CCC)NC(=O)N(CC(=O)N2CCc3cc(OC)c(OC)cc3C2)C1=O 31207624 IHRNEHXLAVWXGX-UHFFFAOYSA-N 417.506 2.479 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 32106668 LQZXDWYEBGGCGS-ZDUSSCGKSA-N 401.850 2.456 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@H]3OC(=O)c4ccccc43)CC2)s1 32788553 KMBDSPWKVJFAOE-MRXNPFEDSA-N 420.512 2.191 0 40 HEAB COC(=O)c1sc2nc(C)n(C[C@@H](O)COc3ccccc3F)c(=O)c2c1C 32809015 PSKQVBPHYWFYEK-GFCCVEGCSA-N 406.435 2.440 0 40 HEAB CCN1CCN(CC(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)C(=O)C1=O 32926150 WJIGNGUGSRQIQT-UHFFFAOYSA-N 406.895 2.017 0 40 HEAB Cc1nc2nc(SCC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)cn2c(C)c1C 32935014 LCOLBNTUARHYJV-MRXNPFEDSA-N 424.592 2.418 0 40 HEAB COc1cc(NC(=O)c2c(-n3cnnn3)sc3c2CCC3)cc(OC)c1OC 36353530 WMLODOUAMVNUNM-UHFFFAOYSA-N 401.448 2.491 0 40 HEAB CC(C)(C)OC(=O)Nc1cccc(C(=O)N2CCC[C@H](CNS(C)(=O)=O)C2)c1 41164720 NKXJUNABYYUQRW-CQSZACIVSA-N 411.524 2.435 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)c2ccccc12 48304240 KBABMOAJIMYKBD-LJQANCHMSA-N 418.515 2.250 0 40 HEAB O=C(Nc1ccc2nc[nH]c(=O)c2c1)c1sccc1S(=O)(=O)N1CCCCC1 58050849 QFBFWNJLHVCGQR-UHFFFAOYSA-N 418.500 2.412 0 40 HEAB CC(=O)Nc1cccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)c1 71850230 UOMCHSVNWAJOKH-INIZCTEOSA-N 407.517 2.176 0 40 HEAB O=C(NCCCN1CCOCC1)c1cc(-c2ccccn2)c(N2CCOCC2)s1 72396922 BCWSBZSNLPUTLZ-UHFFFAOYSA-N 416.547 2.099 0 40 HEAB C[C@H]1CN(CCCCNC(=O)Nc2cccc(Cn3cccnc3=O)c2)C[C@H](C)O1 79064322 NOPHDCGSYIYBMG-ROUUACIJSA-N 413.522 2.303 0 40 HEAB C[C@]12CC[C@@H]3[C@@]45CC[C@H](O)C[C@]4(O)CC[C@@]3(O[C@H]5O)[C@@H]1CC[C@@H]2C1=CC(=O)OC1 118939784 LEXZZTKQKOEXQZ-BVGRUYERSA-N 404.503 2.056 0 40 HEAB C[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(F)c(F)c1 137390376 MDHMFQLJCYZIRM-MELADBBJSA-N 416.428 2.282 0 40 HEAB O=C(Cn1cnc2ccccc2c1=O)NC[C@H]1CCCN1c1nc2ccccc2o1 206775604 TVZCPGMBWITASW-OAHLLOKOSA-N 403.442 2.323 0 40 HEAB O=C1CSC(=O)N1C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 206984613 BWRPLYBAVQRSTH-UHFFFAOYSA-N 424.422 2.434 0 40 HEAB COc1ccc(N([C@@H](C)C(=O)NCc2ccc(F)cc2)S(C)(=O)=O)cc1OC 220240573 PNVJCECZSIMJJL-ZDUSSCGKSA-N 410.467 2.314 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)NCCOc2ccc(Cl)cc2)ccc1OC 224222848 PLWLHKOULMLWDB-UHFFFAOYSA-N 412.895 2.456 0 40 HEAB O=C1N[C@@]2(C[C@H]3CC[C@H]2C[C@@H]3C(=O)NCC(=O)N2CCCCC2)Oc2ccccc21 247743237 PHZVZVUURISLLM-UMYFYFFOSA-N 411.502 2.070 0 40 HEAB COc1ccc(CN(C)C[C@@]2(O)CCCN(C(=O)Cc3c(C)n[nH]c3C)CC2)cc1 257208056 BKMVSPWZEUOBQL-HSZRJFAPSA-N 414.550 2.453 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N(C)C(=O)Cc2cccnc2)CC1 257334797 YHKQNLOVAZXCHG-WPFOTENUSA-N 409.530 2.460 0 40 HEAB COc1cccc(-n2nccc2-c2nc(C(=O)NC[C@H]3CCCO3)c3cnccn23)c1 306142128 WQJQAQMNSGLEON-QGZVFWFLSA-N 418.457 2.499 0 40 HEAB O=C(Nc1ccc(Cn2cncn2)cc1)c1c(-n2cnnn2)sc2c1CCCC2 524734661 ZQFOQGDRUHWAKB-UHFFFAOYSA-N 406.475 2.495 0 40 HEAB O=C(c1cnn(-c2ccccc2)n1)N1CCC[C@@H](n2cnc3ccccc3c2=O)C1 575617237 MXHUXFMBAHROHU-QGZVFWFLSA-N 400.442 2.455 0 40 HEAB O=C1C[C@@]2(CCN(C(=O)NCc3cccc(-c4nc(CC(F)(F)F)no4)c3)C2)CN1 576081507 QILVUADPDSMPHV-SFHVURJKSA-N 423.395 2.263 0 40 HEAB Cn1cc(C(=O)N[C@H]2CCOC3(CCN(C(=O)c4cccc(F)c4)CC3)C2)cn1 585102419 KTLNSJSKNLQYJB-SFHVURJKSA-N 400.454 2.143 0 40 HEAB Cc1nnc2ccc(N3C[C@H]4CN(C(=O)c5ccc(C(F)(F)F)nc5)C[C@H]4C3)nn12 1888890309 UJXNGDLNKVSZCM-OKILXGFUSA-N 417.395 2.055 0 40 HEAB CC(C)(C)c1cn2nc(N3CCN(c4cc(=O)n5ccccc5n4)CC3)ccc2n1 2086867516 WCCXHTIFWRUQRJ-UHFFFAOYSA-N 403.490 2.361 0 40 HEAB CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@]12C(=O)Nc1ccc(C)cc12 632399 YGPIYBCTUVLYLX-HSZRJFAPSA-N 418.405 2.465 0 40 HEAB COC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 2251284 QJYKSDGDVKZCRK-MGPLVRAMSA-N 404.444 2.442 0 40 HEAB COC(=O)[C@]1(C(F)(F)F)N=C(N2CCOCC2)Oc2c1c(C)nn2-c1ccccc1 2270271 IYGPYKGUONIGEJ-GOSISDBHSA-N 424.379 2.192 0 40 HEAB Cc1cccc(Cn2c(=O)c3c(nc4n(Cc5ccco5)c(C)cn34)n(C)c2=O)c1 4250721 KCOUJDXLKSXLKU-UHFFFAOYSA-N 403.442 2.456 0 40 HEAB Cn1c(N2CCCCC2)nc2c1c(=O)n(Cc1c(F)cccc1Cl)c(=O)n2C 4566789 DONDUPROLPZTDZ-UHFFFAOYSA-N 405.861 2.265 0 40 HEAB Cc1cccc(C)c1NC(=O)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1cccs1 4569598 TXXFEPBFMUVHIC-HNNXBMFYSA-N 421.544 2.273 0 40 HEAB COc1ccc(-n2ccn(CC(=O)Nc3ccccc3Cl)c(=O)c2=O)cc1OC 4569976 VYODKJCJBGCAMD-UHFFFAOYSA-N 415.833 2.309 0 40 HEAB O=C(NCCCc1ccccc1)C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1 5250742 QGGBMLDYVWTULS-UHFFFAOYSA-N 415.515 2.304 0 40 HEAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)NCC(C)C)cc1 6326758 WTJUCVYBSILRGA-UHFFFAOYSA-N 406.504 2.325 0 40 HEAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1c2ccccc2C[C@H]1C 6510074 NQGOWMGUQOSYEG-CQSZACIVSA-N 403.504 2.335 0 40 HEAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N=c2[nH]c3ccccc3[nH]2)c1 6823030 MNUXIGUZBCLBMT-UHFFFAOYSA-N 413.503 2.088 0 40 HEAB CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(C(=O)NC)cc3)C2=O)cc1 7086632 QLBQXMVBCQWTDZ-HSZRJFAPSA-N 422.485 2.404 0 40 HEAB Cc1ccc(NC(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c2cccs2)cc1F 7175004 XNSSTMSQBDUXEV-LBPRGKRZSA-N 414.480 2.434 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 8327485 XYSURQUPZONPJR-UHFFFAOYSA-N 419.547 2.398 0 40 HEAB CCCCN1C(=O)N[C@@H](c2ccc(C(=O)OC)cc2)C(C(=O)N2CCOCC2)=C1C 8428709 SHUQNOZBNJKHBB-IBGZPJMESA-N 415.490 2.472 0 40 HEAB CCn1nc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCCO3)c2ccccc2c1=O 8806027 HXXRHVNFYIMGCZ-UHFFFAOYSA-N 423.425 2.373 0 40 HEAB Cc1ccc(C)c(NC(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)c1 9001025 SVFJDBYQXCMPNL-UHFFFAOYSA-N 415.453 2.257 0 40 HEAB O=C(OCn1nnc2ccccc2c1=O)c1ccccc1SCC(=O)N1CCCC1 9254861 RPMRQLTWNUHEPI-UHFFFAOYSA-N 424.482 2.321 0 40 HEAB CCN1CCOc2ccc(NS(=O)(=O)c3ccc(OC)cc3OC)cc2C1=O 9828216 LFSNDKNCVMGSCK-UHFFFAOYSA-N 406.460 2.359 0 40 HEAB CC(=O)c1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(C(=O)O)cc4)C3=O)CC2)cc1 11178666 ZVCVFCFMSYZGDW-FQEVSTJZSA-N 421.453 2.042 0 40 HEAB COc1cc(C(=O)NCCNc2ccc(Nc3cccnc3)nn2)cc(OC)c1OC 11796939 UVNYZYQPNVUFEY-UHFFFAOYSA-N 424.461 2.483 0 40 HEAB COc1ccc(N2C(=O)C[C@H](Nc3ccc4c(c3)CCN4C(C)=O)C2=O)cc1OC 12545667 BSUGHZSQBCPERM-KRWDZBQOSA-N 409.442 2.357 0 40 HEAB COCCNC(=O)Cc1nc2ccccc2n1CC(=O)NCc1ccc(Cl)cc1 12641378 SFSZYAOISZOOJG-UHFFFAOYSA-N 414.893 2.311 0 40 HEAB CCOC(=O)N1CCN(Cc2ccc(OC[C@H](O)CN3CCCCC3)cc2)CC1 12725580 GHTYYFHWUZRTGZ-HXUWFJFHSA-N 405.539 2.186 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3cccs3)CC2)cc1 12783983 VZKSLNPRLKGTCN-UHFFFAOYSA-N 409.533 2.015 0 40 HEAB CC(C)C(=O)Nc1ccc(CNC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1 12800775 GMMIJHFWNIPGNC-UHFFFAOYSA-N 400.479 2.152 0 40 HEAB O=S(=O)(c1ccc(NC[C@H](c2cccs2)N2CCCC2)nc1)N1CCOCC1 12850408 ADZXHAQKWDXVFH-QGZVFWFLSA-N 422.576 2.413 0 40 HEAB Cc1ccc(OCCNC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 12881408 WCBUEGUISHIYSU-UHFFFAOYSA-N 421.494 2.229 0 40 HEAB O=C(CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O)NCCc1ccc(F)cc1 14197981 CMLKPUPQXYIKFZ-UHFFFAOYSA-N 401.438 2.166 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C)c1 14217752 HNELSXMLFVDPLT-UHFFFAOYSA-N 405.495 2.388 0 40 HEAB COc1cccc(CNC(=O)CSc2n[nH]c(=O)c3cc(-c4ccco4)nn23)c1 16844482 IKEUUKTUCOMHPU-UHFFFAOYSA-N 411.443 2.095 0 40 HEAB C[C@]1(C(=O)c2ccccc2N)[C@@H](C(=O)NC2CCCCC2)[C@H]1C(=O)N1CCOCC1 19575371 YCRFGXAZMQNBFX-MSYCTHLASA-N 413.518 2.012 0 40 HEAB CN1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)[C@@H](c2ccccc2)C1 19589340 HXVKSZUKOLCVNJ-UYAOXDASSA-N 421.497 2.326 0 40 HEAB CCN1CCC2(CC1)NC(=O)N([C@@H]1CCCN(C(=O)CCC3CCCC3)C1)C2=O 19699804 VTGJTPFIJMZAPZ-GOSISDBHSA-N 404.555 2.354 0 40 HEAB COc1ccc([C@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)cc1OC 20013013 DURLJMMJBCSHLV-ZDUSSCGKSA-N 410.467 2.341 0 40 HEAB COC(=O)c1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 20453657 LIFFRGXRPVQYAU-INIZCTEOSA-N 424.862 2.292 0 40 HEAB CCN(CC)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NS(C)(=O)=O)[C@@H](C)[C@@H]2[C@H]1O 20467372 UJRAYYXGAWWAFX-KXDSQQBTSA-N 402.601 2.232 0 40 HEAB biogenic,in-vitro COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1cnn(C)c1 24471362 ZHRFOLCGTZEEEL-UHFFFAOYSA-N 420.535 2.266 0 40 HEAB Cn1ccs/c1=N\C(=O)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 24785184 GYVWFLMGACJOIM-ZPHPHTNESA-N 407.542 2.410 0 40 HEAB O=C(CSc1nc2ncccn2n1)N1CCN(Cc2c(F)cccc2Cl)CC1 24835748 MDGDZNIWJFJPNL-UHFFFAOYSA-N 420.901 2.353 0 40 HEAB Cn1c(C(=O)NCCNC(=O)Cc2ccc3c(c2)OCCCO3)cc2ccccc21 36360711 DEDLPDFPYKERBE-UHFFFAOYSA-N 407.470 2.428 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)CC2)cc1 36511735 NGKUHPFAJFBHOJ-WSTZPKSXSA-N 407.580 2.242 0 40 HEAB CCn1ncc(NC(=O)c2cc(-c3cnn(C)c3)nc3onc(C)c23)c1C(=O)N(C)C 36619446 HVJUNNPNNDYRIC-UHFFFAOYSA-N 422.449 2.102 0 40 HEAB Cc1cc(Cl)ccc1NC(=O)C(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 42073401 AVLHRRQPTSOMOJ-UHFFFAOYSA-N 409.895 2.154 0 40 HEAB COCCn1c(=O)c2sccc2n(CC(=O)Nc2cccc(SC)c2)c1=O 57485952 LMBKAGNYCIYJPT-UHFFFAOYSA-N 405.501 2.232 0 40 HEAB CN(Cc1ccc(OC(F)F)cc1)C(=O)COC(=O)c1sccc1-n1cnnn1 58939170 ZHTSCQJGVMIWQL-UHFFFAOYSA-N 423.401 2.141 0 40 HEAB Cc1nc(-c2ccc(F)cc2)n(CC(=O)N2CCc3ccccc32)c(=O)c1CCO 67301052 UWZDZGYQVMBAED-UHFFFAOYSA-N 407.445 2.482 0 40 HEAB CS(=O)(=O)c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(C(=O)c2ccccn2)C1 72335804 BIIQWXWQZRBMES-MRXNPFEDSA-N 423.498 2.357 0 40 HEAB Cc1cc(=O)n2ncc(C(=O)N3CCC([C@H]4CC(=O)c5cc(F)ccc5O4)CC3)c2[nH]1 72336688 RKHDBLYYLTUAQL-LJQANCHMSA-N 424.432 2.356 0 40 HEAB O[C@H](CN1CCN(c2cc(C(F)(F)F)nc(-c3ccccn3)n2)CC1)[C@H]1CCCO1 79076638 TVAPYPRYQXODOA-HZPDHXFCSA-N 423.439 2.219 0 40 HEAB NC(=O)c1ccc(C(=O)Nc2cnc(Br)c(Br)c2)nc1 79098120 RWSZKHXLWHGZME-UHFFFAOYSA-N 400.030 2.353 0 40 HEAB O=C(c1ccccc1)N1CCC[C@H](S(=O)(=O)N2CCC(N3CCCC3)CC2)C1 95999981 PUUASLKNKKSILT-FQEVSTJZSA-N 405.564 2.181 0 40 HEAB COc1ccc([C@@H](CC(=O)N2CCOCC2)c2oc(C)cc(=O)c2O)c(OC)c1 96114697 GQBVZJKQQLSVSD-MRXNPFEDSA-N 403.431 2.052 0 40 HEAB biogenic CN(C)C(=O)N1CCN(c2ccc3ccc(C(=O)NCCc4ccccn4)cn23)CC1 96156052 LLIGURCIDRFNPX-UHFFFAOYSA-N 420.517 2.110 0 40 HEAB O=C(Nc1ccc(N2CCOCC2)c(F)c1)NC1CCN([C@@H]2CCC[C@H]2O)CC1 97019237 VBIVQYTUXDYIIL-WOJBJXKFSA-N 406.502 2.162 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2cc(C)ccc2OC)cc1 107831763 WOBBLGGFWUDTJI-CQSZACIVSA-N 420.487 2.486 0 40 HEAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(N(C)S(C)(=O)=O)c1 222456194 ZKOCODHXDLCCDW-UHFFFAOYSA-N 419.503 2.019 0 40 HEAB COC(=O)CSc1nnc(NS(=O)(=O)c2cc(Cl)ccc2OC)s1 223997206 WSLGHJXRNCVABQ-UHFFFAOYSA-N 409.898 2.266 0 40 HEAB COc1ccc(C[C@](C)(O)CNC(=O)CCc2ccc(S(C)(=O)=O)cc2)cc1 225618624 LJVFCQPIIPVKIX-NRFANRHFSA-N 405.516 2.141 0 40 HEAB CN1CCN(c2ccc(NC(=O)[C@@H](c3ccccc3)N(C)S(C)(=O)=O)cc2)CC1 225723488 QYGXUGOCYCGLKO-HXUWFJFHSA-N 416.547 2.010 0 40 HEAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(Cc2ncc(C(=O)O)c(=O)[nH]2)cc1 226106346 GWVWMOGMZWLGIH-UHFFFAOYSA-N 413.455 2.025 0 40 HEAB Cc1ccc(C2(C(=O)N3CCC[C@@](C(N)=O)(c4ccccn4)C3)CCOCC2)cc1 257237424 HGKKVEVGNDWLCM-DEOSSOPVSA-N 407.514 2.484 0 40 HEAB Cc1cc(C)n2nc(C)c(C(=O)N3CCN(C(=O)c4ccc5nc[nH]c5c4)CC3)c2n1 516712941 IPAIBAOHZTUMHA-UHFFFAOYSA-N 417.473 2.129 0 40 HEAB CC(C)(C)Nc1nc(=NCCc2nccs2)[nH]c(=NCCc2nccs2)[nH]1 561152305 BCIRPPDHLYPKIG-UHFFFAOYSA-N 404.569 2.148 0 40 HEAB O=C1C[C@@]2(COCCN(c3cc(C(F)(F)F)ncn3)C2)CN1Cc1cncs1 585103747 OXZGPWBRFJXNBM-INIZCTEOSA-N 413.425 2.207 0 40 HEAB CN(Cc1ccc(OCc2nccn2C)cc1)C[C@@]1(O)CCCN(c2ncccn2)C1 585269899 PBFZPKFJHVMHOK-QHCPKHFHSA-N 422.533 2.252 0 40 HEAB O=C(Cn1c(=O)oc2ccccc21)N1CC[C@H](Oc2ccncc2Br)C1 1775972741 UBNSTUVJPGPKJK-LBPRGKRZSA-N 418.247 2.432 0 40 HEAB CSCC[C@@H](N)C(=O)N1CCC2(CC1)CO[C@@H]([C@@]1(C)CC[C@H](O)C(C)(C)O1)C2 1848354660 TYDNQUAMRHWKIY-AXVVYFOYSA-N 414.612 2.173 0 40 HEAB CS(=O)(=O)c1ccc(CCC(=O)N2CCCN(C3CCSCC3)CC2)cc1 1849056046 AXYSEVHLIFCQRD-UHFFFAOYSA-N 410.605 2.453 0 40 HEAB CC(C)(C)c1cn2nc(OCC3CCN(C(=O)c4ccc(O)nn4)CC3)ccc2n1 1888888056 FJYAFJWKKDDVPI-UHFFFAOYSA-N 410.478 2.454 0 40 HEAB O=C([C@H]1CN(c2nc3c(C(F)(F)F)cccc3s2)CCO1)N1CCOCC1 1889145811 NAEAXZUYRMAZDJ-GFCCVEGCSA-N 401.410 2.379 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)cc1 3313237 DBENZASWYKCJCP-UHFFFAOYSA-N 415.471 2.320 0 40 HEAB C[C@@H]1CN(C(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)C[C@@H](C)O1 3340501 SLMNEJYRHTUICD-HUUCEWRRSA-N 411.531 2.464 0 40 HEAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O[C@H]1CCOC1=O 3573369 JTNYJEMBMLEVGM-SFHVURJKSA-N 409.394 2.354 0 40 HEAB CCOC(=O)C1=NN(C(C)=O)[C@]2(CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)C1 5023015 ROQGJGJJPFPFKZ-KRWDZBQOSA-N 412.229 2.167 0 40 HEAB CCCCN1C(=O)C(=O)N(CC(=O)N[C@@H](C)c2ccc(Br)cc2)C1=O 5568694 JOEBABOFGJAODX-NSHDSACASA-N 410.268 2.217 0 40 HEAB CCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 6324119 LMEPKAUSNJWMMQ-UHFFFAOYSA-N 419.503 2.240 0 40 HEAB O=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)NC1CC1 6803094 OWXCMHFBAGBOQK-UHFFFAOYSA-N 401.470 2.498 0 40 HEAB O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 7671570 AUDGENHEALTUHF-UHFFFAOYSA-N 420.462 2.134 0 40 HEAB O=C(Nc1ccccn1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 9060727 RXLDUUKAHHWTEL-GFCCVEGCSA-N 403.489 2.126 0 40 HEAB Cc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1C(=O)NC1=NCCS1 9255022 HEYATSJWJYDKFA-UHFFFAOYSA-N 421.519 2.488 0 40 HEAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CNC(=O)c2ccco2)c1 10109440 XRPXVGQYWFYRPI-UHFFFAOYSA-N 413.455 2.473 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)c2cccn(Cc3ccccc3Cl)c2=O)cc1 10187779 SVYBUEYTIFHYLD-UHFFFAOYSA-N 417.874 2.450 0 40 HEAB O=S(=O)(CCSc1ccc(S(=O)(=O)N2CCCC2)cn1)c1ccccc1 11540775 HLPBKPJXGVKZHM-UHFFFAOYSA-N 412.558 2.432 0 40 HEAB COc1ccc(C(=O)Nn2cnc3c(cnn3-c3ccc(C)cc3)c2=O)c(OC)c1 11665732 CAYYXYZWODNNHP-UHFFFAOYSA-N 405.414 2.292 0 40 HEAB COc1ccc(F)cc1S(=O)(=O)N1CCN(c2ccc(-c3ccco3)nn2)CC1 11693993 SYIMHIAFUJAWQI-UHFFFAOYSA-N 418.450 2.395 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC[C@H](c3ncccc3S(C)(=O)=O)C2)cc1 12132564 SITZONHPJRNUKS-AWEZNQCLSA-N 410.517 2.062 0 40 HEAB O=C(c1ccc(OC(F)F)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12616705 KBVAVTQBCPAMTK-UHFFFAOYSA-N 420.441 2.315 0 40 HEAB Cc1ccc(N2C[C@@H](C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)CC2=O)cc1F 12893101 MILRVUCOYQVGMG-AWEZNQCLSA-N 408.433 2.382 0 40 HEAB CCc1cc2c(=O)n(NC(=O)[C@@H]3CCCN(C(=O)c4ccco4)C3)cnc2s1 12929235 AZOSJCXKAPPBHI-GFCCVEGCSA-N 400.460 2.236 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)NCc2ccc(NC(=O)C3CC3)cc2)cc(C)c1C 12937534 FDTPJIRWEZJIOJ-UHFFFAOYSA-N 415.515 2.490 0 40 HEAB CCOc1ccc(CNC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 13668738 XSEJTZHRTBJULF-UHFFFAOYSA-N 422.503 2.185 0 40 HEAB C[C@@H](OC(=O)c1ccc2c3c(cccc13)CC2)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 14196700 BPLYOGKMKOLPMT-CZUORRHYSA-N 401.484 2.129 0 40 HEAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21 15955028 PUNALERCVYYUGC-CMCWBKRRSA-N 401.466 2.422 0 40 HEAB biogenic Cc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc(F)cc3)CC2)c1C 15964185 XUPWSIQAVJYPRN-UHFFFAOYSA-N 419.522 2.412 0 40 HEAB O=C(CCn1nc(-c2cccs2)oc1=O)OCCCn1c(=O)[nH]c2ccccc21 16366646 PBOCRAXJMVWBMA-UHFFFAOYSA-N 414.443 2.231 0 40 HEAB C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(c4ccccn4)CC3)c2C(N)=O)C1 17089652 WKYOVAHLGDJYAJ-CQSZACIVSA-N 413.547 2.128 0 40 HEAB NC(=O)c1c(NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)sc2c1CCCC2 18146064 ZWGUOVARLBMMMY-VXGBXAGGSA-N 403.504 2.230 0 40 HEAB COc1ccc(-n2/c(=N/C(=S)N(C)C)ss/c2=N\C(=S)N(C)C)cc1 18252095 BXJMRIJZCFXCDB-RYOQUFEFSA-N 413.619 2.103 0 40 HEAB CCCOc1ccc(N2C(=O)C[C@H](N3CCC(C(=O)N4CCCC4)CC3)C2=O)cc1 18271533 XKRVAXFSBLRSCL-FQEVSTJZSA-N 413.518 2.442 0 40 HEAB CC(=O)N1CCC(c2cc(CN(C)C)n(CCNC(=O)[C@H]3CC=CCC3)n2)CC1 19709132 IUYYGAWAXATRBD-IBGZPJMESA-N 401.555 2.143 0 40 HEAB COc1ccc(CCNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)cc1 20244685 VSNQJBXTYPUWFG-UHFFFAOYSA-N 419.547 2.284 0 40 HEAB COCCn1c(C)cc(O)c([C@@H](c2ccccc2Cl)N2CCN(C)CC2)c1=O 22697632 CALDGEUJFQPAGP-HXUWFJFHSA-N 405.926 2.499 0 40 HEAB O=C(NCCCN1CCN(c2ncccn2)CC1)c1cccc(Br)c1 22955914 PMNPAFAPJGWGIF-UHFFFAOYSA-N 404.312 2.181 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2cccs2)N2CCOCC2)c1 23107972 CTMFOXRYUQITBV-HNNXBMFYSA-N 412.533 2.117 0 40 HEAB O=C(c1ccc(F)cc1)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1 23134746 KQFKYGLMPFNTQP-UHFFFAOYSA-N 402.380 2.038 0 40 HEAB O=C(CSc1nnnn1C1CC1)N1CCN(Cc2c(F)cccc2Cl)CC1 23761022 CFJKWESAHSZYCI-UHFFFAOYSA-N 410.906 2.237 0 40 HEAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)NCc1nnc2n1CCCCC2 32841619 OTAKHLJMRCTDDW-MRXNPFEDSA-N 401.536 2.172 0 40 HEAB C[C@@H]1CN(S(=O)(=O)CCNC(=O)C2(c3ccc(F)cc3)CCCC2)C[C@@H](C)O1 40090781 RMGQKYWBSALCML-HZPDHXFCSA-N 412.527 2.193 0 40 HEAB COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CS(=O)(=O)CCCc1ccccc1 42892592 LIBBRUFVNIRSCX-HXUWFJFHSA-N 415.511 2.161 0 40 HEAB Cc1nccn1-c1ccc(CNC(=O)CN(c2ccccc2F)S(C)(=O)=O)cc1 44903496 SPZORBOTDHNDMI-UHFFFAOYSA-N 416.478 2.402 0 40 HEAB Cc1cc2nn(CC(=O)NCc3ccco3)c(=O)n2c(Nc2ccc(C)c(F)c2)n1 49410749 QSHHCBXZKYXRLX-UHFFFAOYSA-N 410.409 2.300 0 40 HEAB Cn1ccnc1[C@@](O)(CC(=O)NCC1(N2CCSCC2)CCCC1)C(F)(F)F 72278420 CKJJVHOCZAXWND-KRWDZBQOSA-N 420.501 2.038 0 40 HEAB Cc1noc(COCC(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)n1 72284629 OICALZQYQKKACQ-UHFFFAOYSA-N 411.256 2.063 0 40 HEAB Cc1nccn1-c1ccc([C@H](C)NS(=O)(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cc1 79048596 QQAUNSSWJJIMDP-ZDUSSCGKSA-N 424.482 2.446 0 40 HEAB COc1ccc(-c2cc(C(=O)N3CCN(CCc4ccccn4)CC3)n(C)n2)cc1 79490975 AQEHUOSQABTOTD-UHFFFAOYSA-N 405.502 2.491 0 40 HEAB C[C@@H](Sc1cnccn1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 84037442 FFNQAOMAQGZESS-SNVBAGLBSA-N 400.913 2.500 0 40 HEAB COc1cc(C[C@@]2(O)CO[C@H](c3ccc(O)c(OC)c3)[C@H]2COC(C)=O)ccc1O 86030786 YCWJRVPTFUUJIS-NPFVIJTESA-N 418.442 2.339 0 40 HEAB biogenic O=C(NC[C@H](O)c1ccccc1F)[C@@H]1CCCN1C1CCN(CC(F)(F)F)CC1 89813222 KHDCPGCENDOWTC-ROUUACIJSA-N 417.447 2.466 0 40 HEAB CC(=O)N1C[C@H]2C3(CCN(C(=O)c4cccnc4)CC3)CC[C@@]2(C(=O)N2CCCC2)C1 96143816 MQVWFRRVACKVEH-GBXCKJPGSA-N 424.545 2.185 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCCCc1ccccc1 96234483 GRRBMBAFFQJHRG-UHFFFAOYSA-N 415.559 2.294 0 40 HEAB COC(=O)Cn1/c(=N/C(=O)c2ccccc2OC)sc2cc3c(cc21)OCCO3 101035393 YSHUBONAOPOEMH-MRCUWXFGSA-N 414.439 2.397 0 40 HEAB Cc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 207515772 VZACARPHGOBIKX-BMEPFDOTSA-N 404.850 2.161 0 40 HEAB CN1CCC(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cccs2)CC1 219143339 VDELDBDKQDPISJ-UHFFFAOYSA-N 411.524 2.293 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(N(C)C(C)=O)cc1 223273069 MWDFHVGRBYUOIV-UHFFFAOYSA-N 422.459 2.274 0 40 HEAB CNC(=O)c1cc(S(=O)(=O)Nc2ccc(C)c(N3CCCC3=O)c2)ccc1OC 223783919 CCWDGEZCYBGMJA-UHFFFAOYSA-N 417.487 2.291 0 40 HEAB CN([C@@H](C(=O)NCCCN1CCc2ccccc21)c1ccccc1)S(C)(=O)=O 224560586 ZIVCAKQSMMURJO-HXUWFJFHSA-N 401.532 2.188 0 40 HEAB CCS(=O)(=O)N(C)c1ccc(C(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)cc1 225964743 SDRRILADHHXXKU-SFHVURJKSA-N 418.471 2.053 0 40 HEAB CC(C)N1CCN2C(=O)c3ccccc3OCC[C@@H]3CCC[C@@H](CNC(=O)[C@@H]2C1)O3 253408421 XWLLTDWJBDQNOR-BJLQDIEVSA-N 415.534 2.058 0 40 HEAB COc1ccc(-c2nnc3n(c2=O)CC[C@]32CCN(Cc3cccnc3OC)C2)cc1 306141897 WJKJBNNIFNETQF-QHCPKHFHSA-N 419.485 2.265 0 40 HEAB COC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl 408597463 WNJOPXVVMLDMDM-ZDUSSCGKSA-N 418.943 2.481 0 40 HEAB CC(C)OC(=O)c1ccccc1NC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 408617644 AUXDYGOVOCVFAS-KSRGWACSSA-N 408.454 2.243 0 40 HEAB COCc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)CC(C)(C)C)C2)n(-c2cccnc2)n1 2332241438 KYKTWGJRXXRWAA-USXIJHARSA-N 401.511 2.358 0 40 HEAB C[C@H](OC(=O)c1ccc(OC(F)F)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3522730 OYWHYDBXNYMBAF-JTQLQIEISA-N 414.386 2.119 0 40 HEAB CC(C)[C@@H](NC(=O)CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)C(=O)O 4090396 QKEGZGRWAZVUOL-PKOBYXMFSA-N 415.490 2.161 0 40 HEAB biogenic Cc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NC2CCCCCC2)cc1 4569304 BBYYKXGQPSFYHU-SFHVURJKSA-N 421.563 2.103 0 40 HEAB O=C(CCc1ccccc1O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 6587646 PUPQUFHMPLCRFY-SFQUDFHCSA-N 400.500 2.470 0 40 HEAB Cc1sc2ncn(CC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)c(=O)c2c1C 7383847 VGALXOIEFPKWQT-UHFFFAOYSA-N 417.512 2.280 0 40 HEAB CC1=C2C(=NC(=O)[C@H](NC(=O)c3ccccc3)[C@H]2c2ccc3c(c2)OCCO3)N(C)N1 7716617 IZXUYOCVUYFIBU-VQTJNVASSA-N 418.453 2.003 0 40 HEAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCC(=O)NC(C)(C)C)cc1 7923819 NXMDSYCJEDKUKU-UHFFFAOYSA-N 403.504 2.156 0 40 HEAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)ccc21 9255788 IXAYYZFLPRCKGK-QGZVFWFLSA-N 421.453 2.458 0 40 HEAB Cn1cnnc1SCc1cc(=O)c(OCC(=O)Nc2ccc(F)cc2F)co1 10220389 UVIMZJUBWCBXJH-UHFFFAOYSA-N 408.386 2.356 0 40 HEAB O=C(c1cccnc1)N1C(=O)c2cccc3c(S(=O)(=O)N4CCOCC4)ccc1c23 12293316 HWYPBMRXVUWTTL-UHFFFAOYSA-N 423.450 2.056 0 40 HEAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)N[C@H](c3cccc(F)c3)c3nccn3C)ccc21 12575950 ORFTXHBAJDABTM-GOSISDBHSA-N 421.432 2.102 0 40 HEAB O=S(=O)(c1ccc(Sc2nc(-c3ccccc3)n[nH]2)nc1)N1CCOCC1 12591779 GVLXFSWYGIPXBR-UHFFFAOYSA-N 403.489 2.039 0 40 HEAB O=C(CSCc1ccccc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12765446 HUZJFLBMGPXNOR-HXUWFJFHSA-N 412.511 2.431 0 40 HEAB O=C(NCCc1ccccc1F)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12902636 AXTLLKGXNRYGJP-UHFFFAOYSA-N 409.458 2.223 0 40 HEAB CC(=O)Nc1ccc2c(COC(=O)CNC(=O)NCc3ccccc3)cc(=O)oc2c1 12921670 LZEYXUSDONKSKX-UHFFFAOYSA-N 423.425 2.294 0 40 HEAB CC(C)N(CCNC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)C(C)C 13017643 JWQSTVDZPFVFLR-UHFFFAOYSA-N 420.579 2.083 0 40 HEAB O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)C(F)F)cc1 13071094 UJIIHFBIBPKADP-KBPBESRZSA-N 414.430 2.187 0 40 HEAB Nc1nc(N2CCOCC2)nc2c1[C@@H](C(=O)Nc1ccc(Cl)cc1)CC(O)=N2 13637528 MMSUPSAFAKODDK-LBPRGKRZSA-N 402.842 2.263 0 40 HEAB CC[C@H](C(=O)NCCN1CCCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712881 ZDIGEYMHOSQIGZ-QGZVFWFLSA-N 401.960 2.487 0 40 HEAB CCOc1ccc([C@@H]2CCCN2CC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 14198596 LISZSDJOWZRSLA-FQEVSTJZSA-N 417.531 2.186 0 40 HEAB CCOC(=O)Cc1csc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)n1 16632924 XAHYCCRXFNGVRS-UHFFFAOYSA-N 423.472 2.418 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H]3CCS(=O)(=O)C3)cc2)cc1C 17638291 NGJBLZKCDOKJNI-KRWDZBQOSA-N 422.528 2.021 0 40 HEAB COc1ccc(OC)c2c1cc(C(=O)N1CCC(O)(Cn3ccnc3C)CC1)n2C 19287891 ICDKJZYLXJHQIH-UHFFFAOYSA-N 412.490 2.368 0 40 HEAB COc1ccc2c(c1)C[C@H](C1CCOCC1)N(C(=O)c1cc(OC)nc(OC)n1)C2 19562481 CLYXXRPFQBTTGY-LJQANCHMSA-N 413.474 2.496 0 40 HEAB CNc1nc([C@H]2CCCN2C(=O)CC2(O)CCCCC2)nc2c1CCN(C(C)=O)C2 19707414 XXEMAHKQFLWPSD-GOSISDBHSA-N 415.538 2.172 0 40 HEAB CN1CCN(CC(=O)N2N=C(c3ccccc3)C[C@H]2c2nc3ccccc3[nH]2)CC1 20027093 QGUXOVWCWYEARX-NRFANRHFSA-N 402.502 2.488 0 40 HEAB O=C(NCCOc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccnc2)CC1 23187452 PUXKWTFTJVPOIU-UHFFFAOYSA-N 423.922 2.331 0 40 HEAB COc1cc(CC(=O)N(CCN2CCOCC2)C2CCCC2)cc(OC)c1OC 32817459 ZOSPROZPVWUXAM-UHFFFAOYSA-N 406.523 2.358 0 40 HEAB O=C(NCCc1nc2ccccc2[nH]1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 32889480 CUEBVDXFUBOJBX-GOSISDBHSA-N 416.478 2.214 0 40 HEAB CCN(CC(=O)Nc1ccc(OC)cc1OC)S(=O)(=O)c1ccc(OC)cc1 39985389 UMMKTPGWQZFQQF-UHFFFAOYSA-N 408.476 2.362 0 40 HEAB CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)C1 40133563 YGLJMYYLZBLQJM-SFHVURJKSA-N 421.563 2.242 0 40 HEAB COC(=O)C[C@H](NC(=O)CCN1C(=O)COc2ccccc21)c1ccc(F)cc1 40158721 MJWPLJFRJALJHN-INIZCTEOSA-N 400.406 2.362 0 40 HEAB COc1cc(NC(=O)C(=O)NC2CCCCCC2)ccc1N1CCCCS1(=O)=O 40287114 ARTCXPAGTOXTNU-UHFFFAOYSA-N 423.535 2.403 0 40 HEAB COc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 44845766 AKYSQRVWOHSYRU-HNNXBMFYSA-N 420.487 2.122 0 40 HEAB CS(=O)(=O)N[C@@H]1CCCN(C(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)C1 48261886 LGHARKRYWORYFS-CYBMUJFWSA-N 414.915 2.012 0 40 HEAB Cc1cccc(NC(=O)Cn2cc(S(=O)(=O)N3CCCCC3)ccc2=O)c1C 49410430 VJNZZSBTMJEKOW-UHFFFAOYSA-N 403.504 2.278 0 40 HEAB CCOC(=O)[C@@H]1[C@H](c2ccc(OC(F)F)cc2)NC(=S)N[C@]1(O)C(F)(F)F 57531333 XBSLACCROILRRT-PKFCDNJMSA-N 414.352 2.237 0 40 HEAB CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CCCN(C(=O)c2n[nH]c3ccccc23)C1 60241049 DRFYHINRWROCOJ-AWEZNQCLSA-N 415.494 2.056 0 40 HEAB CSCC[C@H](NC(=O)Cn1nc(-c2cccc3ccccc23)ccc1=O)C(=O)O 61718294 SSMMAFZXIDMHON-SFHVURJKSA-N 411.483 2.386 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)CN1c3ccccc3[C@H](C(N)=O)C[C@H]1C)CC2 65514796 FWVCAJZMFYAXOS-DNVCBOLYSA-N 423.513 2.456 0 40 HEAB CCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1cccs1 67287924 HKCJRPFCPMZEOK-GUYCJALGSA-N 421.519 2.194 0 40 HEAB CC(C)NC(=O)CN1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2 67317618 LVDZOIVYNZUGBK-UHFFFAOYSA-N 400.401 2.183 0 40 HEAB CCOc1ccc(CN2CCN(S(=O)(=O)c3cn(CC(C)C)cn3)CC2)cc1 72307528 RMYDMCYUHUXWQB-UHFFFAOYSA-N 406.552 2.444 0 40 HEAB O=c1n(CCCN2CCN(c3cccc(Br)c3)CC2)nc2ccccn12 77286446 HNSTYKJQMWGCRU-UHFFFAOYSA-N 416.323 2.471 0 40 HEAB in-vitro Nc1nsc(N2CCN(C(=O)c3cccc(NC(=O)c4cccs4)c3)CC2)n1 79060037 NAANHPYWDVDBFY-UHFFFAOYSA-N 414.516 2.397 0 40 HEAB O=C(c1ccncc1I)N1CCN(Cc2cccnc2)CC1 89794015 HQEVTSMZWARSOR-UHFFFAOYSA-N 408.243 2.039 0 40 HEAB C[C@@H](c1ccccc1Cl)N1CCN(C(=O)CCC[C@@]2(C)NC(=O)NC2=O)CC1 89905794 POMLLBLHRGUPEP-VBKZILBWSA-N 406.914 2.314 0 40 HEAB CC[C@@](C)(CC(=O)O)NC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 95424873 SXLOOWFIQGGGCA-FQEVSTJZSA-N 410.536 2.464 0 40 HEAB CC(C)NC(=O)CN(C)C1CCN(C(=O)c2cccc(NC(=O)[C@H]3C[C@H]3C)c2)CC1 95432323 WAXKNGLMEBKUAP-UZLBHIALSA-N 414.550 2.342 0 40 HEAB Cc1nnc2ccc(N3CCN(S(=O)(=O)c4cccc5ccccc45)CC3)nn12 95454387 CRDZGYHSUJRXRD-UHFFFAOYSA-N 408.487 2.097 0 40 HEAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cccc(Cl)c4)[C@H]3C2=O)cc1 101165932 JDIVWEUQJGVXAT-DLBZAZTESA-N 413.821 2.281 0 40 HEAB COc1ccc(CCNc2c(N3CCN(c4ccccc4)CC3)c(=O)c2=O)cc1OC 101700955 IARUAJLJCLHMSL-UHFFFAOYSA-N 421.497 2.281 0 40 HEAB CC[C@H](C(=O)NCCN(C)c1ccccc1)N(c1cccc(OC)c1)S(C)(=O)=O 220629214 IFRYPXPYGVAMTC-HXUWFJFHSA-N 419.547 2.492 0 40 HEAB CCOc1ccc(N(CC(=O)NCCOc2ccccc2OC)S(C)(=O)=O)cc1 223652535 PTVCRVDVOSTBMS-UHFFFAOYSA-N 422.503 2.055 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)s1 224170746 JLKZPHAIRIDRQR-UHFFFAOYSA-N 415.928 2.051 0 40 HEAB COc1ccccc1[C@H](C)NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccc(C)cc2O1 225732850 MGZZJYSSAUSLCJ-LIRRHRJNSA-N 404.488 2.408 0 40 HEAB Cc1nc(S(=O)(=O)N2CCCN(C(=O)CCSc3ccccc3)CC2)cn1C 238967092 ZBEUNTYPGYMMAE-UHFFFAOYSA-N 422.576 2.134 0 40 HEAB O=C(c1cc2ccccc2oc1=O)N1CCC(n2cnc3ncccc3c2=O)CC1 390831538 SKKYITCRWSZHGZ-UHFFFAOYSA-N 402.410 2.375 0 40 HEAB CC(C)[C@@H](C(=O)OCC(=O)N[C@@H](C)c1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408672484 ZKQXQSVOQDGIKH-PYEJMUHDSA-N 424.497 2.239 0 40 HEAB CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)C1 408713522 FSVKKMSOKUATTH-MRXNPFEDSA-N 413.971 2.359 0 40 HEAB CCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCN(C)[C@@H](Cc3ccccc3)C2)c1C 551221795 RKDZIMBLMFMWPM-SFHVURJKSA-N 419.547 2.356 0 40 HEAB C=CC(=O)Nc1ccc(C(=O)N2C[C@@H]3[C@@](C(F)(F)F)(CCCS3(=O)=O)C2)cc1 1648522418 SPJBOHXCFJOVEP-RHSMWYFYSA-N 416.421 2.393 0 40 HEAB COc1ccc(CNc2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2C)cc1 2389500 SROIQGBGEBJMOX-UHFFFAOYSA-N 423.448 2.242 0 40 HEAB O=C(C(=O)N1CCc2ccccc21)c1cn(CC(=O)N2CCOCC2)c2ccccc12 3007726 CIARFWNRYRETOG-UHFFFAOYSA-N 417.465 2.272 0 40 HEAB COCCOC(=O)C1=C(C)NC(=O)C[C@@H]1c1cc2c(cc1Br)OCO2 4388700 RRBHSUJJBJPUPZ-LLVKDONJSA-N 412.236 2.245 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3cccc(C)c3C)C2=O)cc1 4483314 IYUFIHGJRTZFMW-MOPGFXCFSA-N 407.430 2.244 0 40 HEAB COCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OC(F)F)c(OC)c1 5787978 ISCIJRZDWNGLNV-CQSZACIVSA-N 402.419 2.279 0 40 HEAB COC(=O)Cn1c(=O)c2c3c(sc2n(Cc2ccccc2)c1=O)COC(C)(C)C3 6759774 IFLBJIBSKRLAPM-UHFFFAOYSA-N 414.483 2.297 0 40 HEAB Cc1cccc(C(=O)N[C@@H](C)C(=O)O[C@H](C)C(=O)N2CCN(c3ccccc3)CC2)c1 7207567 TWLYVVSXHMOLEJ-RBUKOAKNSA-N 423.513 2.394 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1cc(OC)ccc1OC 7505393 RYMNGGZSEYVAOC-UHFFFAOYSA-N 411.432 2.308 0 40 HEAB O=C(COC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23)c1ccc(OC(=O)c2ccco2)cc1 7939501 CTIHZYDSVRETOF-BMPBXIOVSA-N 410.378 2.422 0 40 HEAB C[C@H]1Cc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 8196518 AWVATEDBPFXBNN-INIZCTEOSA-N 416.499 2.064 0 40 HEAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(C)cc1C 11858326 SUACTVYWMOLWNM-UHFFFAOYSA-N 424.500 2.179 0 40 HEAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1 11906375 WRNQNEWBSCJKSM-UHFFFAOYSA-N 417.468 2.102 0 40 HEAB CC[C@@H](C)NC(=O)CN1CCC(O)(Cn2c(C3CC3)nc3ccccc3c2=O)CC1 12187018 NBBARUXKIJTUJF-MRXNPFEDSA-N 412.534 2.016 0 40 HEAB CCCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)O)ccc1Cl 13249905 PTLNEOUXFFDDOB-LBPRGKRZSA-N 409.913 2.016 0 40 HEAB COc1ccc(S(=O)(=O)NCCCn2nc(-c3cccs3)ccc2=O)cc1F 13799927 BZMLRBXYBOUVLS-UHFFFAOYSA-N 423.491 2.488 0 40 HEAB Cc1cc(C)cc(OCCN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)c1 14123241 VWVSGMVIHOKREJ-NRFANRHFSA-N 406.446 2.125 0 40 HEAB CC[C@@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)Nc2ccc(C(=O)NC)cc2)C1=O 14171932 ZERKPVHJXYMKDX-QFIPXVFZSA-N 408.458 2.150 0 40 HEAB CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)N1C[C@H](C)O[C@H](C)C1 14186202 IGWYROCOYDHIOF-GJGATLCTSA-N 404.507 2.399 0 40 HEAB C[C@H](OC(=O)c1csc(S(N)(=O)=O)c1)C(=O)Nc1ccc(F)c(Cl)c1 14188108 QURCYCGGSFOUFK-ZETCQYMHSA-N 406.844 2.372 0 40 HEAB CN1CCC(N(C[C@H]2CCCO2)C(=O)c2cc(C(C)(C)C)n3ncnc3n2)CC1 19083853 AJMNEBLBQMNZAB-MRXNPFEDSA-N 400.527 2.137 0 40 HEAB Cc1ccc(OC[C@H](O)CN2CCN(C[C@@H](O)COc3ccc(C)cc3)CC2)cc1 19366961 LFYFXAZBXJEOBM-FGZHOGPDSA-N 414.546 2.101 0 40 HEAB COc1ccc(OC)c([C@H](c2nnnn2CCc2ccccc2)N2CCN(C)CC2)c1 19589821 USJTWJRGFRHNBP-JOCHJYFZSA-N 422.533 2.270 0 40 HEAB O=C1C[C@H](C(=O)N2CCCN(Cc3ccccn3)CC2)CN1Cc1cccc(F)c1 19713985 FVKGIDCJPHZUFN-IBGZPJMESA-N 410.493 2.304 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)N2CCOCC2)c(OC)c1 22767348 UMDVYLWMVWDWOC-MRXNPFEDSA-N 412.533 2.117 0 40 HEAB O=S(=O)(c1cccc(Cn2nnc(-c3ccc(Cl)cc3)n2)c1)N1CCOCC1 23942236 VQJKOOJLPYRHQH-UHFFFAOYSA-N 419.894 2.063 0 40 HEAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)c(Cl)c1 24752160 PRKBVAWHEHELNT-UHFFFAOYSA-N 407.879 2.021 0 40 HEAB O=C1CSc2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2N1 25425357 HRTJTCLLUOGQSA-UHFFFAOYSA-N 411.483 2.418 0 40 HEAB COc1ccc([C@@]2(O)C[N+]3=C(CCC3)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 26507443 VZBSEXWJPNEBAY-DEOSSOPVSA-N 419.505 2.363 0 40 HEAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCCCN2CCCC2)CC1 30851026 WDYUHERABIADMG-UHFFFAOYSA-N 407.580 2.139 0 40 HEAB CCc1ccc(C(=O)NCc2ccccc2F)cc1S(=O)(=O)N1CCOCC1 32795508 XDTKCWZURQTZLV-UHFFFAOYSA-N 406.479 2.339 0 40 HEAB C[C@H](NC(=O)COc1ccccc1)C(=O)N1CCC[C@@H]1c1nnc2n1CCCCC2 32970552 MNYYPXAMMSFIFW-FUHWJXTLSA-N 411.506 2.252 0 40 HEAB Cc1ccccc1Cn1nnc2c(=O)n(CC(=O)Nc3ccc(F)cc3F)cnc21 40477202 BKVGSGPVPPJUFE-UHFFFAOYSA-N 410.384 2.262 0 40 HEAB Cc1cccc(CCC(=O)N2CCC([C@@H]3Nc4ccccc4S(=O)(=O)N3)CC2)n1 72338822 GAHNIZHAFLXIOQ-OAQYLSRUSA-N 414.531 2.291 0 40 HEAB CCOC(=O)c1[nH]c(C)c(S(=O)(=O)NCCN2CCc3ccccc3C2)c1C 79111917 OUPHMDNIZCFJKP-UHFFFAOYSA-N 405.520 2.145 0 40 HEAB C[C@H](CNC(=O)c1ccc(S(N)(=O)=O)c(Br)c1)Oc1ccccc1 89901215 BJEZSOCUDQSKIR-LLVKDONJSA-N 413.293 2.294 0 40 HEAB O=C(N[C@@H]1CCCc2ccccc21)[C@H]1CCCN(c2cc(-n3cncn3)ncn2)C1 96124007 XYGGTHXNTZREJT-PKOBYXMFSA-N 403.490 2.468 0 40 HEAB O[C@@H](COC[C@H]1C[C@H]2CC[C@H]1C2)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 106219767 UNWXQKNXCPTZFK-MJUUVYJYSA-N 402.535 2.347 0 40 HEAB CN1CCN(N2CNC3=N[C@H]([C@@H]4CC=CCC4)n4c(nc5ccccc54)N3C2)CC1 226313350 ZGZGYXPDSCPVNJ-XLIONFOSSA-N 406.538 2.050 0 40 HEAB Cc1ccnn1CCC(=O)N1CCC2(CC1)C[C@@H](O)[C@H](c1ccccc1)N(C)C2=O 257343143 ZRQXGDJIZNVKAL-CTNGQTDRSA-N 410.518 2.155 0 40 HEAB CN1CCN(C(=O)c2ccn(C)n2)C[C@H]1c1nnn2cc(-c3ccccc3)ccc12 306129891 IPTYMRLFOOFVAE-FQEVSTJZSA-N 401.474 2.259 0 40 HEAB COc1c(F)cc(F)cc1CN1CCO[C@]2(CCCC[C@H]2NCC(=O)N(C)C)C1 306144561 ZIRRCGMGGFPHTE-WIYYLYMNSA-N 411.493 2.165 0 40 HEAB CCN1CCC[C@H]1CNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 408709890 ZAEXBMFLKJOHTE-SFHVURJKSA-N 408.502 2.156 0 40 HEAB O=C(c1c[nH]nc1-c1ccc2c(c1)OCCO2)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@H]21 583652884 LJCAZWZVBGZWBJ-UWWQBHOKSA-N 422.485 2.321 0 40 HEAB biogenic C[C@@H]1CCN(C[C@H]2CC3(CCN(C(=O)Cc4ccc(O)cc4)CC3)CO2)C[C@H]1O 585105144 ZKPSCDLRICGUNB-DUXKGJEZSA-N 402.535 2.035 0 40 HEAB COc1ccc(NC(=O)c2cnn3c2CN(C(=O)c2cc(OC)no2)CCC3)cc1 2055773101 WHFHSHBSPMXVLT-UHFFFAOYSA-N 411.418 2.187 0 40 HEAB COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3c(OC)cccc3OC)CC2)c1 782952 XRPOVRNPCILAPU-UHFFFAOYSA-N 414.458 2.319 0 40 HEAB Nc1ccc(C(=O)Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1 1669804 BHJOAYZLRKRIQM-UHFFFAOYSA-N 422.440 2.168 0 40 HEAB COc1ccc(CCNC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)cc1 2630627 BHANTABFOBGOPS-UHFFFAOYSA-N 418.515 2.461 0 40 HEAB Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 3503328 LPYORUKPXMMDQQ-UHFFFAOYSA-N 418.258 2.019 0 40 HEAB COC(=O)c1ccccc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1 4285608 MDFFAGNPHVYMSU-UHFFFAOYSA-N 419.455 2.127 0 40 HEAB CCOc1ccc(N2C[C@@H](NC(=O)NC[C@@H]3COc4ccccc4O3)CC2=O)cc1 4373739 UVSFPHLMROOPHM-MAUKXSAKSA-N 411.458 2.330 0 40 HEAB COc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)cc1OC 5450021 OYBANIQRMUUAHK-OAQYLSRUSA-N 412.398 2.082 0 40 HEAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1coc2ccccc2c1=O 5604004 STLFOACZYBCEDU-UHFFFAOYSA-N 414.439 2.066 0 40 HEAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1CCN(c2ncccn2)CC1 7229875 INOLTBMESXHEJA-UHFFFAOYSA-N 421.530 2.376 0 40 HEAB O=C(CN1C(=O)CSC1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 7460750 ICYCACVAYBEGGT-UHFFFAOYSA-N 403.382 2.176 0 40 HEAB O=C1Cc2cc(S(=O)(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)ccc2N1 8040222 BRKAINCHGBSZCJ-KRWDZBQOSA-N 400.456 2.478 0 40 HEAB O=C(CSc1nnnn1Cc1ccccc1)Nc1ccccc1C(=O)NC1CC1 8189479 YPWHLJPAWRKPRB-UHFFFAOYSA-N 408.487 2.344 0 40 HEAB CCOc1cc(CNCCNC(=O)c2nonc2N)ccc1OCc1ccccc1 8254627 BUIDCGZXNMLVQI-UHFFFAOYSA-N 411.462 2.149 0 40 HEAB CCOCCn1c(=O)c2c(nc3n([C@@H](C)c4ccccc4)c(C)c(C)n23)n(C)c1=O 8706239 WOEZKKCXIFVUBH-INIZCTEOSA-N 409.490 2.412 0 40 HEAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@@H]1c1ccccc1 9340430 TXRKAMCNDJYMPL-WOJBJXKFSA-N 424.476 2.354 0 40 HEAB O=C(CCn1nc(-c2cccs2)oc1=O)NCc1ccc(N2CCCC2=O)cc1 9643837 XJZMLWZFRBLVOK-UHFFFAOYSA-N 412.471 2.398 0 40 HEAB C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)NCc1ccc2c(c1)OCO2 9647592 XSSGLSJVPBSWQI-LLVKDONJSA-N 403.489 2.309 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N2c3ccccc3C[C@H]2C(=O)NC)cc1 10255945 UGEZKYUEZSUOSC-IBGZPJMESA-N 415.515 2.035 0 40 HEAB COC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)CC1 10542173 LTQKJCWNMJQXKS-UHFFFAOYSA-N 414.911 2.150 0 40 HEAB CC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3c(C)noc3C)CC2)c(F)c1 11325897 SODSILZUFYJORM-UHFFFAOYSA-N 403.410 2.139 0 40 HEAB Cc1ccc(N2CCCC2=O)cc1S(=O)(=O)Nc1ccc2c(c1)oc(=O)n2C 12117104 JKIUJRFIVPOJOF-UHFFFAOYSA-N 401.444 2.368 0 40 HEAB CCc1nc2ccccc2c(=O)n1CC1(O)CCN(C(=O)C[C@@H]2CCCCO2)CC1 12187250 DZJPYPHVSXBPOP-KRWDZBQOSA-N 413.518 2.272 0 40 HEAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)c2cc3ccccc3o2)C1=O 12599958 DCNFEYHXPUATHG-OAQYLSRUSA-N 416.397 2.058 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4CC4)s3)cc2)C[C@@H](C)O1 13114773 JJBHWKNMDFADSS-TXEJJXNPSA-N 422.532 2.466 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)CC1 13704980 JKXIWILTTBIFQO-UHFFFAOYSA-N 404.492 2.226 0 40 HEAB Cc1[nH]nc2c1[C@@H](c1cnn(C)c1)c1c(ncn3nc(-c4n[nH]cc4Cl)nc13)O2 17088106 CXHIHWLCAYRXER-LLVKDONJSA-N 408.813 2.219 0 40 HEAB Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)c4cc(C(C)C)nn4C)[C@H]3C2)cc1 19211807 CNXNRMUNJAQVLU-AYBZRNKSSA-N 416.547 2.291 0 40 HEAB CN1C(=O)COc2ccc(NC(=O)CCN3C(=O)COc4ccc(Cl)cc43)cc21 19590981 LSUHVTMZSLQQPS-UHFFFAOYSA-N 415.833 2.449 0 40 HEAB C[C@H](CN1CCCCC1)NC(=O)c1cccn(CC(=O)Nc2ccc(F)cc2)c1=O 19750167 KYIIUNAMBHFWAP-MRXNPFEDSA-N 414.481 2.230 0 40 HEAB CCOC(=O)[C@H]1CCCN(Cc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)C1 22358734 PZXFJQYLNDMXEU-HNNXBMFYSA-N 422.551 2.082 0 40 HEAB O=C(NCC1(c2ccccc2)CC1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 22427638 CSCYZDCLNXDCFP-UHFFFAOYSA-N 420.579 2.166 0 40 HEAB O=C([C@@H](c1ccccc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1)N1CCOCC1 22787956 BJVNHNQQIAPHGR-XMMPIXPASA-N 421.541 2.339 0 40 HEAB C[C@H]1Cc2cc(C(=O)NC[C@@H](c3ccsc3)N(C)C)ccc2N1S(C)(=O)=O 23133198 AJAHPHLUQWPGFC-UGSOOPFHSA-N 407.561 2.491 0 40 HEAB Cc1ccc(C(=O)CCC(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)cc1 24774287 KFBZCTWREPGNKN-UHFFFAOYSA-N 404.474 2.282 0 40 HEAB CCNC(=O)CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)CC1 32787159 WTERYXHFBSQNIF-UHFFFAOYSA-N 409.490 2.225 0 40 HEAB NC(=O)c1cc(Cc2ccccc2)sc1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 35897715 ZHGQTJCERAMWRP-QXSJWSMHSA-N 400.456 2.255 0 40 HEAB CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1ccnc1)c1ccc(F)c(F)c1 44903907 FVEURPWHPKUQMW-UHFFFAOYSA-N 420.441 2.233 0 40 HEAB CN(CC(=O)Nc1ccccc1C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1 56174239 UBNSRAPCQAHLRM-UHFFFAOYSA-N 403.504 2.474 0 40 HEAB Cc1nccn1-c1ccccc1CNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1 115958501 YVSIYAHREAMALL-UHFFFAOYSA-N 405.501 2.063 0 40 HEAB CCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1 223670782 OFZPMPWNFJQVIU-UHFFFAOYSA-N 410.517 2.421 0 40 HEAB CC(=O)N[C@@H]1[C@H](Oc2ccc(Cl)cc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1O 250752410 DMHKPRRULSREKX-SJFWLOONSA-N 419.861 2.424 0 40 HEAB CCOc1cccc2c1OCCCCCNC(=O)CN(C(=O)CCCC(=O)O)C2 643576031 FDPWKLWTPAXCKK-UHFFFAOYSA-N 406.479 2.348 0 40 HEAB CC(C)OCc1ccc(C(=O)N2C[C@H]3CN(c4ncnc5c4ncn5C)C[C@@H]3C2)o1 1888914240 GRWGWOZNRWAOGP-HUUCEWRRSA-N 410.478 2.090 0 40 HEAB COc1ccc(-c2coc3cc(OC(=O)COCCO)ccc3c2=O)cc1OC 2060990601 DBKIXZAHBCRCKO-UHFFFAOYSA-N 400.383 2.392 0 40 HEAB NC(=O)c1c(NC(=O)COC(=O)[C@H]2COc3ccccc3O2)sc2c1CCCC2 2637422 QTINRNSSVDWPAW-CQSZACIVSA-N 416.455 2.048 0 40 HEAB CCCCn1c(SCC(=O)N2[C@H](C)CCC[C@H]2C)nc2c1c(=O)n(C)c(=O)n2C 4161111 RTJVCSYZRIIALB-ZIAGYGMSSA-N 421.567 2.115 0 40 HEAB COc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)cc1OC 4165697 NLSRKSLPDJCVAT-UHFFFAOYSA-N 405.414 2.238 0 40 HEAB C[C@@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCn1nnc2ccccc2c1=O 6125180 IQTWGEFTZWLYGW-GFCCVEGCSA-N 416.434 2.192 0 40 HEAB CC(C)C[C@H](NC(=O)COC(=O)c1sccc1S(N)(=O)=O)c1ccccc1 10936624 VLDAXHWJAUOGJA-AWEZNQCLSA-N 410.517 2.456 0 40 HEAB CCc1cc(C(=O)N2CCC(O)(Cn3c(CC)nc4ccccc4c3=O)CC2)on1 12187275 UCLCVGGDZQCVKJ-UHFFFAOYSA-N 410.474 2.177 0 40 HEAB C[C@@]1(NC(=O)Cc2csc3nc(-c4ccc(F)cc4)cn23)CCS(=O)(=O)C1 12544445 BEEVFOAYRUYUBO-GOSISDBHSA-N 407.492 2.438 0 40 HEAB Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1NS(C)(=O)=O 12552402 IYHBVWQZEJFETA-UHFFFAOYSA-N 419.478 2.104 0 40 HEAB CNS(=O)(=O)Cc1ccccc1CNC(=O)CCc1cc(OC)cc(OC)c1 12897018 FLOMKXDRGDSPDA-UHFFFAOYSA-N 406.504 2.002 0 40 HEAB CCc1nnc(NC(=O)[C@@H]2CC(=O)N(c3cc(OC)c(OC)c(OC)c3)C2)s1 12906407 HARKFHKYZIVEJR-SNVBAGLBSA-N 406.464 2.118 0 40 HEAB Cc1cc(C)c(NC(=O)CNC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c(C)c1 12988602 RPMPIYNENHSUGD-UHFFFAOYSA-N 415.515 2.302 0 40 HEAB COC(=O)c1cc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)ccc1OC 15723146 MOMFEZPTLFTDRG-UHFFFAOYSA-N 407.426 2.068 0 40 HEAB COc1ccc(-n2[nH]c3[nH]c(CSc4nnc(C)s4)cc(=O)c3c2=O)cc1 17082202 NDPKUALKBYRLKD-UHFFFAOYSA-N 401.473 2.468 0 40 HEAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=CC=NN2[C@H]3C(=O)c2ccccc2)cc1 18038101 HQFCQSBECMNRGL-XSDIEEQYSA-N 413.433 2.486 0 40 HEAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CC[C@@]3(CCC2=O)CNC(=O)c2ccccc2O3)C1 19462435 ORAFYHPHXQPOQB-MFEFFIJZSA-N 413.518 2.065 0 40 HEAB Cn1cc(C(=O)NCc2ccccc2)c(CC2CCN(C(=O)[C@@H]3CCCO3)CC2)n1 19756249 NJZFTVGCRGPKCT-NRFANRHFSA-N 410.518 2.310 0 40 HEAB Cc1ccc(CN(C)C(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1 20488716 PENHFBRZWHYUFP-UHFFFAOYSA-N 402.516 2.429 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C)C[C@@H]2c2ccccc2)cc1NC(C)=O 24032164 RTADAJSODPTREY-LJQANCHMSA-N 403.504 2.331 0 40 HEAB COc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@H](C)n3cncn3)cc2)cc1 24576438 WITYBNYFPHMEIQ-ZDUSSCGKSA-N 401.448 2.287 0 40 HEAB CCOc1ccccc1CNC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 30861711 WXFHVUOXUCAPDO-UHFFFAOYSA-N 409.483 2.154 0 40 HEAB COC(=O)C[C@H](NC(=O)CCn1nc(O)c2ccccc2c1=O)c1ccc(C)cc1 31953932 ZGWCWOBGGNUHDX-SFHVURJKSA-N 409.442 2.221 0 40 HEAB O=C(Nc1ccccc1)C1CCN(C(=O)CCn2nnc3ccccc3c2=O)CC1 32211444 YHFKHOUJLYOYRB-UHFFFAOYSA-N 405.458 2.059 0 40 HEAB COC(=O)C[C@H](NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)c1ccc(C)cc1 32821092 AWCNDNORPMBPCG-SFHVURJKSA-N 416.499 2.351 0 40 HEAB COc1ccccc1OCC(=O)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 32859823 RDPBJSRIEMXGDI-OAHLLOKOSA-N 411.458 2.296 0 40 HEAB C[C@@H]1CCCN(Cc2ccccc2CNC(=O)Cn2nnc3ccccc3c2=O)C1 32930730 RCVLKBVDVNZVMF-QGZVFWFLSA-N 405.502 2.340 0 40 HEAB C[C@H]1Cc2cc(-c3cc(COC(=O)C4CCN(S(C)(=O)=O)CC4)no3)ccc2O1 36662558 IVEGULVWIOHFKP-ZDUSSCGKSA-N 420.487 2.380 0 40 HEAB CN1CCN(C(=O)CN2N=C(C(C)(C)C)Cn3c(cc4sccc43)C2=O)CC1 36735041 YVTRHLDMMDYCCG-UHFFFAOYSA-N 401.536 2.335 0 40 HEAB CN1CCN([C@H](CNS(=O)(=O)c2cc(F)cc(F)c2)c2cccs2)CC1 48308991 BETLBTVVZCBUII-MRXNPFEDSA-N 401.504 2.293 0 40 HEAB CCOC(=O)c1ccn(-c2cccc(NC(=O)N3CCN(C(=O)OCC)CC3)c2)n1 48317689 UUWJSIPRBZTBPC-UHFFFAOYSA-N 415.450 2.355 0 40 HEAB C[C@H](NC(=O)[C@@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)c1nnc2n1CCC2 58391520 KLLCJGVNFNAOMK-GXTWGEPZSA-N 421.423 2.469 0 40 HEAB Cc1ccc2c(c1)N[C@]1(CCC(=O)N([C@H](C)C(=O)NCCc3ccco3)CC1)NC2=O 72327956 DDLQILVRPAFJKC-WAIKUNEKSA-N 424.501 2.200 0 40 HEAB NC(=O)[C@H]1CCCN(C(=O)[C@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)c2ccccc2)C1 72373042 HKCULRPHOXOPES-FKBYEOEOSA-N 419.525 2.341 0 40 HEAB O=C(c1cc(Br)ccc1-n1cnnn1)N1CC[C@@]2(O)CCCC[C@@H]2C1 95482668 QHKLLTWFLFIIHP-PXAZEXFGSA-N 406.284 2.192 0 40 HEAB CCCCS(=O)(=O)N1CCC[C@]2(CC(C(=O)Nc3ccc(OC)cc3)=NO2)C1 96074382 FYGYLIDKXGAUCZ-IBGZPJMESA-N 409.508 2.375 0 40 HEAB COCCN1CC2(CCN(C(=O)c3cc(C)cc(C)c3)CC2)[C@@]2(CCN(C)C2=O)C1 96144240 NAIQQMDBHADGGF-DEOSSOPVSA-N 413.562 2.336 0 40 HEAB Cc1ccc(C)c(Cn2c(CN3CCC(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 96306531 SSUNIALCDPDAOE-UHFFFAOYSA-N 409.534 2.331 0 40 HEAB COc1ccc(C)cc1N([C@@H](C)C(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O 220338282 ZBKGRIMBDQPFJJ-AWEZNQCLSA-N 420.487 2.203 0 40 HEAB COc1ccc(OC[C@@H](C)NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)cc1 223006600 UASSUPPIMYMJPH-OAHLLOKOSA-N 424.494 2.180 0 40 HEAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)NC3CC3)cc2C)c1 223055395 BVMOKKMUDZTCGX-UHFFFAOYSA-N 420.487 2.470 0 40 HEAB COc1ccc(OCCNC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 223628768 RLPCRRKJNUFFGN-UHFFFAOYSA-N 406.504 2.273 0 40 HEAB COc1ccc(OCCNC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1 223697342 HDOPLNXUZRKOTM-HNNXBMFYSA-N 422.503 2.054 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCCOc1cccc(C)c1C)O2 223946460 JHRHSGXUCGHHRE-FQEVSTJZSA-N 418.515 2.334 0 40 HEAB CCS(=O)(=O)N1C[C@@H](C(=O)NCCOc2ccc(C)c(C)c2)Oc2ccccc21 224228374 SLZKBHRRYYIIBT-FQEVSTJZSA-N 418.515 2.416 0 40 HEAB O=C(CNC(=O)C1CN(c2cc(-c3ccccc3)ncn2)C1)OCc1ccccc1 575414059 WZXHZZWOWVMZPK-UHFFFAOYSA-N 402.454 2.439 0 40 HEAB O=C(NCc1nccnc1-c1cccnc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 575620157 QADSCXYFAGVRJA-UHFFFAOYSA-N 423.498 2.253 0 40 HEAB COCCn1nccc1C(=O)N1CCC[C@@]2(CCN2c2ccc3nccnc3c2)C1 585101835 IQCHEGVOOHDHQJ-JOCHJYFZSA-N 406.490 2.358 0 40 HEAB COC(=O)C[C@H](c1c(O)n(C)c(C)cc1=O)c1cc2cccc3c2n(c1=O)CCC3 1547206017 DHIREMONIXUDQB-INIZCTEOSA-N 408.454 2.355 0 40 HEAB CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)OC)S(C)(=O)=O)cc1 969760 UAHQTMKGWOIQFF-UHFFFAOYSA-N 406.460 2.277 0 40 HEAB COCCn1c(C)cc(C(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)c1C 2619205 ZXHIAERFWXCOBF-UHFFFAOYSA-N 423.469 2.396 0 40 HEAB C[C@@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 2644718 GJWJSASIXYODGX-SNVBAGLBSA-N 405.457 2.128 0 40 HEAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)C1=COCCO1 3529189 AUKCFXVSXVVWAX-UHFFFAOYSA-N 405.325 2.101 0 40 HEAB CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3ccc(F)cc3)C2)cc1 4036174 PEQATLHDWOMCBB-KRWDZBQOSA-N 411.480 2.308 0 40 HEAB CCOC(=O)CNC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1 4295995 VJVYICBBZIOBCE-UHFFFAOYSA-N 400.460 2.358 0 40 HEAB CN(C)c1nc(N(C)C)nc(N2CC(=O)N(c3ccc(Cl)cc3Cl)C2=N)n1 4402390 NYSFUWNIXOAFQU-UHFFFAOYSA-N 409.281 2.098 0 40 HEAB COc1ccc(NC(=O)COC(=O)C2CCC2)cc1S(=O)(=O)N1CCCCC1 5507409 DEBOMNWKDRLHMV-UHFFFAOYSA-N 410.492 2.152 0 40 HEAB Cc1ccccc1-n1c(C)cn2c3c(=O)n(CCN4CCCCC4)c(=O)n(C)c3nc12 5705561 VQODOTUIOASJQS-UHFFFAOYSA-N 420.517 2.241 0 40 HEAB O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NC(=O)NC1CCCC1 5991451 NYBFSVFKYSYJEW-UHFFFAOYSA-N 416.261 2.035 0 40 HEAB CCc1ccc(C(=O)[C@H](C)OC(=O)CNC2=NS(=O)(=O)c3ccccc32)cc1 6101090 TWGKSQVQTPXUEB-ZDUSSCGKSA-N 400.456 2.102 0 40 HEAB COc1cc(OC)c(N[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1Cl 6601210 VZGYNUKDZLAHTI-JTQLQIEISA-N 413.883 2.444 0 40 HEAB CC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1 7077883 HMLJOSXENZZPHM-UHFFFAOYSA-N 413.609 2.387 0 40 HEAB COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC3)c(OC)c1 8053838 VXIQXIOEPLOQCG-UHFFFAOYSA-N 405.501 2.480 0 40 HEAB O=C(COc1ccccc1O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 8757136 CMWCAGTYAZYZFM-UHFFFAOYSA-N 404.488 2.262 0 40 HEAB CNC(=O)c1cccc(NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)c1 9155799 YHBQAUISIUXZPA-UHFFFAOYSA-N 407.467 2.225 0 40 HEAB CCOC(=O)N1CCN(c2nc(N(C)C)nc3c2CCN(Cc2ccccc2)C3)CC1 12142764 PZYUUAYEWPBKEA-UHFFFAOYSA-N 424.549 2.379 0 40 HEAB COc1ccc([C@@H]2C[C@H](OC(=O)c3ccc4c(c3)n(C)c(=O)n4C)C(=O)N2C)cc1 12143235 RHHWZBGRHVGIRX-HKUYNNGSSA-N 409.442 2.014 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](c3nn(C)c4ncccc34)C2)cc1 12219558 HIYJBXDWTVEPBJ-OAHLLOKOSA-N 413.503 2.495 0 40 HEAB CSCC[C@@H](NC(=O)CN1C(=O)NC2(CCCC2)C1=O)c1nc2ccccc2[nH]1 12541285 IKDXICIVMLSFQO-OAHLLOKOSA-N 415.519 2.338 0 40 HEAB O=C(c1c[nH]nc1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 12630098 IXOCSCGEFQUILN-UHFFFAOYSA-N 414.462 2.363 0 40 HEAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CCN(c2ccc3nnnn3n2)CC1 12794144 RAWUQTNYCHTVDZ-UHFFFAOYSA-N 419.411 2.413 0 40 HEAB O=C(O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1 12794425 AHVMTEUPZNBGEW-UHFFFAOYSA-N 414.911 2.451 0 40 HEAB NC(=O)CNS(=O)(=O)c1cccc(C(=O)OCc2c(Cl)cccc2Cl)c1 13145770 GERMOZCVGSTWFN-UHFFFAOYSA-N 417.270 2.114 0 40 HEAB COc1ccc(-c2noc(CNC(=O)CCn3cnc4ccccc4c3=O)n2)cc1 13629279 FYBCARDZSDEKMH-UHFFFAOYSA-N 405.414 2.162 0 40 HEAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)OC(C)(C)C)c1 16247134 UUBPOGCODXQBGG-UHFFFAOYSA-N 412.508 2.036 0 40 HEAB C[C@H]1CCC[C@@H](C)N1C(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 17245132 CPYGTEBLIOFJQD-CALCHBBNSA-N 411.502 2.472 0 40 HEAB CC1CCC2(CC1)NC(=O)N(NC(=O)CNC(=O)c1ccc3ccccc3c1)C2=O 18038580 JXVIWYNNVPHWKG-UHFFFAOYSA-N 408.458 2.102 0 40 HEAB Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c1 19078094 DVQWVTZDJPFQTL-UHFFFAOYSA-N 402.501 2.146 0 40 HEAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N2CCN(C)CC2)cc1OC 19927789 GVTBPEKEVYXBAL-VKAVYKQESA-N 415.515 2.310 0 40 HEAB COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(C)cc2)N2CCN(C)CC2)cc1 22582656 SRHZQUAOJNAUQZ-NRFANRHFSA-N 410.518 2.047 0 40 HEAB C[C@@H](Sc1nnc(CCC(N)=O)n1Cc1ccco1)C(=O)N(C)c1ccccc1 24753657 XJTCRHQUYMIXBD-CQSZACIVSA-N 413.503 2.481 0 40 HEAB CCc1c(C(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1-c1cccc(Cl)c1 24876666 DVMZXCGEDANFAC-UHFFFAOYSA-N 410.927 2.242 0 40 HEAB O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1CCS(=O)(=O)c1ccc(Cl)cc1 29864972 GKWQULNDOZGFKO-LJQANCHMSA-N 420.874 2.344 0 40 HEAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2cc(F)cc(F)c2)C1=O 32857893 JNZNXWSSOMXQMV-HXUWFJFHSA-N 417.368 2.142 0 40 HEAB C[C@@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 35267036 VELLMZFMFYJAEU-CRAIPNDOSA-N 413.971 2.341 0 40 HEAB CC(C)Oc1cccc([C@H](C)NC(=O)C2CCN(c3ccc4nnnn4n3)CC2)c1 40112763 DQDSAUMPPDVZEF-HNNXBMFYSA-N 409.494 2.400 0 40 HEAB CCOC(=O)c1ccc(N2CCCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)nc1 65592439 WIGDESPAFOQFEH-IBGZPJMESA-N 411.458 2.137 0 40 HEAB NC(=O)C1CCN(C(=O)CCCNc2ccc(I)cc2)CC1 72293060 CVYPFJRSVIFRKW-UHFFFAOYSA-N 415.275 2.207 0 40 HEAB COCCN1C[C@@H](c2cc(N(C)C)nc(CN(C)Cc3cccc(F)c3)n2)CC1=O 72352063 RCBZCADBGPCJSB-KRWDZBQOSA-N 415.513 2.276 0 40 HEAB C[C@@H](CN1CCOCC1)C(=O)N1CCC(c2ccc(Nc3cnccn3)cn2)CC1 72374246 XRXASRBFLGFGFD-KRWDZBQOSA-N 410.522 2.290 0 40 HEAB COc1cc(COCC2CCN(CC(=O)NC[C@H]3CCCO3)CC2)cc(OC)c1 77191446 UNADZHKCYNHRII-LJQANCHMSA-N 406.523 2.228 0 40 HEAB Cc1cc(Cl)ccc1S(=O)(=O)N1CCCc2c1cccc2S(N)(=O)=O 79001719 STHKKVQDGJRDJB-UHFFFAOYSA-N 400.909 2.437 0 40 HEAB C[C@H](CC[S@@](C)=O)NC(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1 79095873 JXYUCMJNUZJJAV-PWECECGKSA-N 401.554 2.140 0 40 HEAB CCn1cc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)c(C(=O)NCc2ccco2)n1 102246060 IZMQSPVMKADGFB-APYUEPQZSA-N 400.435 2.111 0 40 HEAB COc1cc(C(=O)N2CC[C@H](S(=O)(=O)Cc3ccco3)C2)cc(OC)c1OC 206692670 WPDSQVYVTJJMOG-HNNXBMFYSA-N 409.460 2.135 0 40 HEAB CN(c1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)c(Cl)c1)S(C)(=O)=O 225278122 UPEDRZXZMQAMFH-CYBMUJFWSA-N 410.879 2.306 0 40 HEAB C[C@@]1(CO)CN(Cc2ccccc2)C[C@@H]2CN(C(=O)NC3CCCCC3)CCN21 253394509 BEMMPQOTFOZXAE-GGAORHGYSA-N 400.567 2.282 0 40 HEAB biogenic,in-vitro COc1ccccc1[C@@H](C)NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccc(C)cc2O1 260767220 MGZZJYSSAUSLCJ-AUUYWEPGSA-N 404.488 2.408 0 40 HEAB CN([C@H](C(=O)NCc1nc(-c2cccs2)no1)c1ccccc1)S(C)(=O)=O 260770413 SLKKRXCWHBQWTL-HNNXBMFYSA-N 406.489 2.047 0 40 HEAB COc1cc(N2CCO[C@@]3(CCCN(C(=O)NCc4ccccc4)CC3)C2)ncn1 306124085 BFVIRFILCJKBQM-JOCHJYFZSA-N 411.506 2.456 0 40 HEAB CC(C)CN1c2ccccc2C2(CCN(C(=O)c3ccnn3C)CC2)S1(=O)=O 306127269 FTSJJJNKXJQKSS-UHFFFAOYSA-N 402.520 2.357 0 40 HEAB Cc1cccc(C(=O)N2CC3(C2)[C@@H](COCc2cccnc2)CCS3(=O)=O)c1 306134669 NVAUQZGGLSGCSE-LJQANCHMSA-N 400.500 2.236 0 40 HEAB O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1cccc2ccccc12 408670858 XISMGTXYNFAWFE-VUEDXXQZSA-N 406.438 2.353 0 40 HEAB CCCN(CC(=O)Nc1cc(C2CC2)nn1-c1ccccc1)[C@@H]1CC(=O)N(C)C1=O 558729570 LYOSASGRMCKWQR-GOSISDBHSA-N 409.490 2.158 0 40 HEAB O=C(NC[C@H]1CCC2(CCN(c3cnccn3)CC2)CO1)c1nnsc1C1CC1 585101150 JBXNNJNIXKSBLN-OAHLLOKOSA-N 414.535 2.401 0 40 HEAB Cn1cc(C(=O)N2C[C@@H]3CN(c4nc5ccccc5n4C)C[C@H]3C2)c(C(F)F)n1 1888897274 JBEZBQRAXQGJQU-CHWSQXEVSA-N 400.433 2.453 0 40 HEAB CCc1ccc(NC(=O)Cn2nnc(-c3cc(Cl)ccc3-n3cnnn3)n2)cc1 1361443 FGXQICCUVRPVRK-UHFFFAOYSA-N 409.841 2.170 0 40 HEAB O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 1379231 XHUOLAHALMWSIC-INIZCTEOSA-N 406.435 2.389 0 40 HEAB Nc1c(C(=O)c2ccc(Cl)s2)sc2c1c(=O)[nH]c(=O)n2C[C@H]1CCCO1 2624824 GKJMDIWSMQXMGB-SSDOTTSWSA-N 411.892 2.458 0 40 HEAB CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)[C@@H](c3ccc(F)cc3)C2)cc1 4036175 PEQATLHDWOMCBB-QGZVFWFLSA-N 411.480 2.308 0 40 HEAB CN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccccc2)cn3C)CC1 4193549 SUOSMVVTQACJKO-UHFFFAOYSA-N 415.490 2.262 0 40 HEAB COc1ccc(N2C[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)c3ccccc3)CC2=O)cc1 5306978 QYWRGIPAVGMHAB-XYJFISCASA-N 409.486 2.430 0 40 HEAB Cc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 5464356 IAVRUGRURXCKFV-INIZCTEOSA-N 417.483 2.444 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c1 6316600 OQTFPRUHTTUNFS-UHFFFAOYSA-N 414.505 2.063 0 40 HEAB Cc1ccc(N2C(=O)N(CC(=O)NC[C@@H]3COc4ccccc4O3)C(=O)[C@@H]2C)cc1 7018933 LXHSEURTOIDPMR-DOTOQJQBSA-N 409.442 2.108 0 40 HEAB COc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 8075132 IJWQBKSFOLHGRX-UHFFFAOYSA-N 407.467 2.050 0 40 HEAB C[C@H]1C[C@@H](OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C(=O)O1 8392461 DEEVWEGBGWFJPC-XHDPSFHLSA-N 401.868 2.375 0 40 HEAB CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C)on2)cc1 8415092 TYVOUFMXAKAZJD-UHFFFAOYSA-N 417.418 2.450 0 40 HEAB CCOC(=O)C1=C(COC(=O)c2cccn2C)NC(=O)N[C@@H]1c1ccc(OC)cc1 8773529 PQRSDEZJYYOBIH-GOSISDBHSA-N 413.430 2.062 0 40 HEAB CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(c3nc(Cl)nc4[nH]cnc34)C2)CC1 8992795 BHOCBZQMXTWHLE-CYBMUJFWSA-N 420.901 2.024 0 40 HEAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nncs3)n2C)cc1C 9303484 XMSNOCLYTFYCNH-UHFFFAOYSA-N 417.520 2.195 0 40 HEAB COc1cccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccccc3)CC2)c1 9823982 QVMHFWZTTSBMCE-UHFFFAOYSA-N 415.457 2.182 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3ccc(F)cc3)CC2)cc1 10568257 JFUIDFBAQAIIRO-UHFFFAOYSA-N 406.479 2.482 0 40 HEAB Cc1nc(NC(=O)CN2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2N3)sc1C 12085593 UVPJOMIRMJNUPF-HXUWFJFHSA-N 413.503 2.263 0 40 HEAB CN(C)C(=O)c1cnc(C2CC2)nc1-c1ccc(CNC(=O)c2ccn(C)n2)cc1 12231226 KQUIOCOTIYJWJF-UHFFFAOYSA-N 404.474 2.386 0 40 HEAB CCOc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccnn3C)sc2c1 13655250 UHGASQJTBFBKMW-UHFFFAOYSA-N 415.519 2.408 0 40 HEAB CCc1nccn1CC1(O)CCN(C(=O)[C@@H](CC)Oc2ccc3c(c2)OCO3)CC1 19523603 YVZWDPFQMIRLIR-QGZVFWFLSA-N 415.490 2.385 0 40 HEAB COc1cccc2[nH]c(C(=O)N3CCC(c4nnsc4S(C)(=O)=O)CC3)cc12 19568357 CBYXQLPMCUNXEO-UHFFFAOYSA-N 420.516 2.451 0 40 HEAB CNc1nc([C@H]2CCCN(C)C2)nc2c1CN(S(=O)(=O)c1ccccc1)CC2 19710300 YLFNODMAJUUHKF-HNNXBMFYSA-N 401.536 2.075 0 40 HEAB COc1ccc(C)cc1N1C[C@H](C(=O)Nc2cccc(-n3nnnc3C)c2)CC1=O 19715383 SCYTXHVQISFGIG-OAHLLOKOSA-N 406.446 2.279 0 40 HEAB Cc1nc([C@H]2CCCCN2C(=O)CCC(N)=O)ncc1C(=O)Nc1ccccc1F 19764758 JRSBJGAXYGRGIC-QGZVFWFLSA-N 413.453 2.496 0 40 HEAB COc1ccc(N([C@H](C)C(=O)NCCSc2ccccn2)S(C)(=O)=O)cc1 20239242 BDSBJQYFAHGKHA-CQSZACIVSA-N 409.533 2.153 0 40 HEAB CCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)NCCCN3CCOCC3)ccc12 20533637 JXWOBLFVYNHEKA-MRXNPFEDSA-N 402.491 2.270 0 40 HEAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)c(C)n1C 22429279 NMGJDWSGXYXDGK-JOCHJYFZSA-N 411.458 2.453 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)N2CCN(C)CC2)cc1 22579343 JCJDOPVLSHJNSV-HXUWFJFHSA-N 407.511 2.101 0 40 HEAB CC(C)(C)c1n[nH]c(SCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)n1 22748664 ORFQHNCMTUKXSG-ZDUSSCGKSA-N 400.570 2.153 0 40 HEAB C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)C1 22784179 RFZGAVDCFVHSAJ-KZNAEPCWSA-N 404.530 2.275 0 40 HEAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)C[C@H]1Oc2ccccc2NC1=O 24091655 RYKPLLHLJFJLNG-QGZVFWFLSA-N 423.425 2.083 0 40 HEAB Cc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1F 24828357 FPSMQFMUWBUDMM-UHFFFAOYSA-N 409.458 2.489 0 40 HEAB Cc1cc(S(=O)(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)c(C)s1 25368760 ZEMWDWVQFKMZNE-UHFFFAOYSA-N 409.533 2.436 0 40 HEAB Cc1c(NC(=O)COc2ccc3c(c2)CCC(=O)N3)c(=O)n(-c2ccccc2)n1C 25452281 WMZIGAPCLRPHJO-UHFFFAOYSA-N 406.442 2.387 0 40 HEAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)NC[C@@H]4CCCO4)CC3)cccc2c1 28057001 XJWUILLJIKDDMQ-SFHVURJKSA-N 417.531 2.239 0 40 HEAB CCN(CC)C(=O)CN(C)C(=O)c1ccccc1NS(=O)(=O)c1cccs1 28480342 RIYBYMIDLVCPMT-UHFFFAOYSA-N 409.533 2.489 0 40 HEAB COc1ccc([C@@H](NC(=O)CN2C(=O)CCOc3ccccc32)c2nccn2C)cc1 29132996 ZVYOVVFJQGWNJH-JOCHJYFZSA-N 420.469 2.450 0 40 HEAB C[C@@H]1C[C@@H]1C(=O)NCC(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 30578531 ACRWAINEVOKRGI-PXAZEXFGSA-N 405.451 2.337 0 40 HEAB COc1ccc(NC(=O)CN2C(=O)S[C@H](CC(=O)Nc3nccs3)C2=O)cc1 32597739 RUBURTWESQCAEU-GFCCVEGCSA-N 420.472 2.183 0 40 HEAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCc1cc(-c2ccco2)on1 32747322 OCQUTZPVXDFFHQ-LLVKDONJSA-N 401.400 2.105 0 40 HEAB O=C1SCCN1CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 32808589 GMMRTTDPDIFKOQ-UHFFFAOYSA-N 423.560 2.309 0 40 HEAB O=C(NCc1cccnc1)C1CCN(C(=O)Cc2ccc(-n3cccn3)cc2)CC1 48303248 CVJKACVSRNYZPX-UHFFFAOYSA-N 403.486 2.365 0 40 HEAB Cc1ccc(NC(=O)Cn2nc(S(=O)(=O)c3cccc(F)c3)ccc2=O)cc1 49421702 QONOQBYFHZZWHG-UHFFFAOYSA-N 401.419 2.162 0 40 HEAB CCn1c(SCC(=O)NCc2ccc(OC)c(OC)c2)nc2cc(C)[nH]c2c1=O 57522049 FGLPSBZGDWKMNW-UHFFFAOYSA-N 416.503 2.479 0 40 HEAB NC(=O)C1CCN(Cc2ccc(OC[C@@H](O)CN3CCc4ccccc4C3)cc2)CC1 67956174 HJVKSQRLLRTSSH-QHCPKHFHSA-N 423.557 2.182 0 40 HEAB CNS(=O)(=O)c1ccc(CNC(=O)c2c(C)nc(C3CC3)nc2SC)cc1 72301467 UXRBQXXVSUPNLE-UHFFFAOYSA-N 406.533 2.222 0 40 HEAB Cn1c2ccccc2c2c1cc(C(=O)NCCCN1CCOCC1)n2-c1ncccn1 96037296 WOIIOEQMUZGSCK-UHFFFAOYSA-N 418.501 2.364 0 40 HEAB O=C(Cc1ccccc1)N1CCC2(CC1)O[C@@H](C(=O)N1CCCCC1)Cn1ccnc12 96144789 PNFSTDKAHWNGQQ-HXUWFJFHSA-N 422.529 2.355 0 40 HEAB C[C@H]1CCCC[C@]12NC(=O)N([C@H](C)C(=O)Nc1ccc(N3CCOCC3)cc1)C2=O 102548865 ZTAHGYQEAVPBTR-DMPWYTOCSA-N 414.506 2.351 0 40 HEAB CCS(=O)(=O)N1C[C@H](C(=O)NCCCc2ccccc2OC)Oc2ccccc21 218789049 QRVPGSBTUVVPMV-HXUWFJFHSA-N 418.515 2.361 0 40 HEAB COc1ccc(OC)c(N([C@@H](C)C(=O)NCc2ccc(C)cc2)S(C)(=O)=O)c1 220210789 JREVZLOAJUQISD-HNNXBMFYSA-N 406.504 2.483 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)s1 225063984 LZAIFZXKYSZYST-UHFFFAOYSA-N 408.556 2.287 0 40 HEAB COc1ccc(Br)c(C(=O)NC2C[C@@H]3CC[C@H](C2)N3S(C)(=O)=O)c1 225665157 GPXXYLHOZJHGRQ-YOGCLGLASA-N 417.325 2.143 0 40 HEAB C[C@H](O)c1ccc(C2(CNC(=O)C3CCN(S(C)(=O)=O)CC3)CCCC2)s1 225681961 BBJAVUSFWOOWBK-AWEZNQCLSA-N 414.593 2.401 0 40 HEAB O=C(O)[C@H]1CCCC[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 245238084 QMUQFKQGPNWQMN-WEVKCVHISA-N 422.522 2.312 0 40 HEAB CNc1nc([C@H]2CCN(C(C)=O)C2)nc2c1CN(C(=O)c1cccc(C)c1OC)CC2 257205804 BAPZWYPTXNDFAP-INIZCTEOSA-N 423.517 2.370 0 40 HEAB COc1ccc(N([C@H](C)C(=O)NCCOc2ccccc2C)S(C)(=O)=O)cc1 260796163 XXJVPVMRRIIVHK-MRXNPFEDSA-N 406.504 2.353 0 40 HEAB COC[C@H](C)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cc(C)ccc1OC 408619301 HEBSBSIOEAQAKK-HNNXBMFYSA-N 424.494 2.489 0 40 HEAB O=C1NCCN(C(=O)CN2Cc3ccccc3C2=O)[C@H]1c1ccccc1C(F)(F)F 542914273 DMBLOAPZTHQMGZ-SFHVURJKSA-N 417.387 2.361 0 40 HEAB CCCN(CC(=O)Nc1cc(C2CC2)nn1-c1ccccc1)[C@H]1CC(=O)N(C)C1=O 558729574 LYOSASGRMCKWQR-SFHVURJKSA-N 409.490 2.158 0 40 HEAB COC1(CNC(=O)CCc2ccc(C(F)(F)F)cc2)CCN(S(C)(=O)=O)CC1 1889205848 XLJDQMFNXXKFFB-UHFFFAOYSA-N 422.469 2.195 0 40 HEAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1ccccc1 5558905 ZHRBCDSLAVXQLJ-JXMROGBWSA-N 402.472 2.368 0 40 HEAB Cc1ccc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1 6461409 OPTMKAQTPZPFJJ-UHFFFAOYSA-N 417.483 2.364 0 40 HEAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(NC(C)=O)cc1 7505367 TVEVCYQWFADWMM-UHFFFAOYSA-N 408.432 2.250 0 40 HEAB Cc1nn(C)c(C)c1NC(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 7875229 WCEGIRDPGOZRQN-UHFFFAOYSA-N 413.478 2.055 0 40 HEAB O=C(Nc1ccc(-n2cnnn2)cc1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1 8324894 LNVBLACXUHHWOI-OAHLLOKOSA-N 415.500 2.194 0 40 HEAB O=C(CNc1ccccc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 11127177 SWCSDYPBNJYJSM-UHFFFAOYSA-N 417.506 2.259 0 40 HEAB O=C(CSCC(=O)Nc1ccc(Cl)cc1)NCCc1nnc2ccccn12 11545865 DQNNXVAWOKBBSW-UHFFFAOYSA-N 403.895 2.413 0 40 HEAB Cc1cc(C(F)F)n2ncc(C(=O)N3CCC(c4ccnc5ncnn45)CC3)c2n1 12118807 KCCSYZTXNGSWGN-UHFFFAOYSA-N 412.404 2.433 0 40 HEAB COC(=O)c1ccc(CN(C)C(=O)c2cccc(N3CCCS3(=O)=O)c2)cc1 12867838 FFDBWXPJRDGAIL-UHFFFAOYSA-N 402.472 2.285 0 40 HEAB CC[C@@H](NC(=O)Cn1nnn(-c2ccccc2)c1=O)c1ccc(Br)cc1 12879830 SUIXLOUQNDJOSD-MRXNPFEDSA-N 416.279 2.459 0 40 HEAB C[C@@H](NC(=O)CN1CCN(C(=O)c2cccs2)CC1)c1ccc2c(c1)OCCO2 12909138 QYOOZIMRLOHNGP-OAHLLOKOSA-N 415.515 2.155 0 40 HEAB CCOc1ccccc1N(CC(=O)Nc1cccc(C(=O)OC)c1)S(C)(=O)=O 13668376 KNIBBSQPQMYCFU-UHFFFAOYSA-N 406.460 2.277 0 40 HEAB CCc1nnc2ccc(N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)nn12 13848091 FBXUWUWFNOSEJQ-UHFFFAOYSA-N 422.514 2.351 0 40 HEAB C[C@@H](OC(=O)CNC(=O)c1ccc2ccccc2c1)C(=O)NC(=O)NC1CCCC1 16714515 ANTINVXQVGFWGY-CQSZACIVSA-N 411.458 2.270 0 40 HEAB O=C(C1CC1)N1CCc2c(nc([C@H]3CCCCN3C(=O)c3cccs3)[nH]c2=O)C1 19342680 OLSCHMMMFBYIEQ-MRXNPFEDSA-N 412.515 2.494 0 40 HEAB Cc1noc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N)cc3)cc2)c1C 19419321 VRLGDOILQCWAKW-UHFFFAOYSA-N 422.488 2.475 0 40 HEAB Cc1nc2c(C)cccn2c1C(=O)N1CCc2nc(N3CCC[C@@H](C)C3)[nH]c(=O)c2C1 19660893 CDILHBUGVTWGJZ-CQSZACIVSA-N 420.517 2.469 0 40 HEAB O=C(O)[C@@H](c1c[nH]c2cc(F)ccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1 20728679 NGUUMEWCJNNBDN-LJQANCHMSA-N 417.462 2.439 0 40 HEAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCOCC2)c(C)c1 22246501 PWJTWRZFUQIRST-FQEVSTJZSA-N 416.543 2.360 0 40 HEAB COc1ccc(N(CC(=O)N[C@H](C)COc2ccccc2C)S(C)(=O)=O)cc1 22332638 BNYOMKNJXXCGKS-MRXNPFEDSA-N 406.504 2.353 0 40 HEAB COc1ccc(OC)c(NC(=O)c2c3c(nn2[C@H]2CCS(=O)(=O)C2)CCC3)c1 23136978 SYZJYSRGBVVTSP-LBPRGKRZSA-N 405.476 2.001 0 40 HEAB O=C(CCn1ccc2ccccc21)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23731647 RPOVPOWZHBCJLO-UHFFFAOYSA-N 421.526 2.445 0 40 HEAB CCOC(=O)c1ccc(N2CCN(CC(=O)Nc3ccc(Cl)cn3)CC2)nc1 32825325 GMDVFQJRUGZWBS-UHFFFAOYSA-N 403.870 2.067 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2(NC=O)C3CC4CC(C3)CC2C4)c1 35170818 VAFPZUFCFHKHSH-UHFFFAOYSA-N 414.458 2.139 0 40 HEAB COc1ccc2nc(NC(=O)CN3CCN(C(=O)c4ccco4)CC3)sc2c1 36006776 DNWQUBSBJPTPTN-UHFFFAOYSA-N 400.460 2.294 0 40 HEAB biogenic,in-vitro CCn1ccc(-c2cc(C(=O)Nc3cnn(C)c3C(=O)OC)c3c(C)noc3n2)n1 36618024 IUTKCXNUTBOCEX-UHFFFAOYSA-N 409.406 2.187 0 40 HEAB Cc1nc2c(-c3ccco3)nc(=O)n(CC(=O)Nc3ccc(C(N)=O)cc3)c2s1 41105067 BRXXXBJSFUGTOY-UHFFFAOYSA-N 409.427 2.159 0 40 HEAB O=C(Cc1cccs1)NC1CCN(C(=O)c2cn(-c3ccc(F)cc3)nn2)CC1 49406094 LZLAYWMVSOAWKC-UHFFFAOYSA-N 413.478 2.431 0 40 HEAB O=C(C[S@@](=O)Cc1c(F)cccc1Cl)N1CCN(C(=O)c2ccco2)CC1 58159897 YZWZKJFJVASYLH-HHHXNRCGSA-N 412.870 2.305 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccc(N3CCCC3)nn2)c1C 58218122 LHVPHOPRBKMTPQ-ZDUSSCGKSA-N 400.435 2.237 0 40 HEAB COC(=O)c1nn(C[C@H](O)COc2c(C)cccc2C)c(=O)c2noc(C3CC3)c12 69740570 CFNCTXCYQXWDQY-AWEZNQCLSA-N 413.430 2.105 0 40 HEAB O=C(CN1CCc2nc(NC(=O)c3cccs3)sc2C1)NC[C@H]1CCCO1 70638655 BVHFUVGEHRESHM-GFCCVEGCSA-N 406.533 2.110 0 40 HEAB O=C(CCCc1nc(-c2cccnc2)no1)N1CCC(O)(c2cccnc2F)CC1 72340079 VZVOKCVIWVDTDH-UHFFFAOYSA-N 411.437 2.499 0 40 HEAB COc1ccc(-c2ccc(=O)n(CC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)n2)c(F)c1 79475451 UDGLVRNCQHXENX-NYHFZMIOSA-N 415.465 2.212 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N3CCCC[C@H]3CN(C)C)c2)C[C@@H](C)O1 106154024 RXDCWVDKTHFECC-SCTDSRPQSA-N 423.579 2.041 0 40 HEAB CCOc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 223132126 RVMQXNPMJJAYMT-UHFFFAOYSA-N 422.503 2.039 0 40 HEAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)NCCOc2ccccc2Cl)cc1 224191593 NOFOXSDCMVGYOS-UHFFFAOYSA-N 411.911 2.391 0 40 HEAB Cc1nc2ccc(C(=O)N3CCC[C@H](CC(=O)N(C)Cc4nonc4C)C3)cc2[nH]1 257262807 LMZZGEIQFKJXKX-OAHLLOKOSA-N 410.478 2.464 0 40 HEAB O=C(c1cc[nH]n1)N1CC[C@@H](c2c(C(=O)N3CCOCC3)sc3ncccc23)C1 257280403 OKRNHFNVUMUUFM-CYBMUJFWSA-N 411.487 2.122 0 40 HEAB COc1cccc2c1OC(C)(C)[C@H]1CC3(CO[C@H]21)CN(S(=O)(=O)c1cn[nH]c1)C3 257294725 QVKMDNZXUMRTEO-DOTOQJQBSA-N 419.503 2.358 0 40 HEAB COC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C 408674760 CFBCXZBJLPKAEV-CQSZACIVSA-N 410.467 2.465 0 40 HEAB O=S(=O)(NC1CCN(c2cnsn2)CC1)c1ccccc1Br 585148744 FNDIZSLRGKWZBQ-UHFFFAOYSA-N 403.327 2.248 0 40 HEAB CN(Cc1ccc(OCCn2cccn2)cc1)C[C@]1(O)CCCN(c2cnccn2)C1 2037921678 GFKBGXLMJFRNGB-HSZRJFAPSA-N 422.533 2.215 0 40 HEAB Cn1nc(-c2cccnc2)nc1[C@H]1CC[C@@H](O)[C@H](NC(=O)COc2ccccc2)C1 2332241641 RCZOXGGEIXQHBN-KFKAGJAMSA-N 407.474 2.069 0 40 HEAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(OC)cc3OC)n2N)cc1 2388616 BVWGILPACDNWSG-UHFFFAOYSA-N 415.475 2.416 0 40 HEAB COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC 3208307 NFBUQUGOHLPXPZ-UHFFFAOYSA-N 418.515 2.461 0 40 HEAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)cc1 3216138 CSHMXWUOKUEMTP-UHFFFAOYSA-N 423.874 2.401 0 40 HEAB CC(C)Cn1c(=O)n(C)c(=O)c2c3oc(=O)c(NC(=O)c4cccs4)cc3[nH]c21 3426101 ZVKFVOKQFFTDTH-UHFFFAOYSA-N 414.443 2.105 0 40 HEAB Cc1coc2cc3oc(=O)c(CC(=O)N[C@@H](CC[S@](C)=O)C(=O)O)c(C)c3cc12 4081313 VRINVXPZWWHUEC-PEGYKEAPSA-N 419.455 2.037 0 40 HEAB biogenic COc1ccc(-c2ccc(=O)n(CC(=O)NCCc3ccc(OC)c(OC)c3)n2)cc1 5388889 LMJKDAGALLPYEP-UHFFFAOYSA-N 423.469 2.295 0 40 HEAB Cc1ccc(Nc2nnc(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)s2)c(C)c1 5888908 WSCFRVPRYLUYHD-GFCCVEGCSA-N 412.562 2.294 0 40 HEAB O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccc(N2CCCCC2)cc1 6354410 GSRHJAKOZCFTDN-UHFFFAOYSA-N 421.453 2.455 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)NC2CC2)c1 6461591 FUHMVXBOAGAJBE-NSHDSACASA-N 402.900 2.194 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)c1 7777555 LNRMDPFTKFEHOT-UHFFFAOYSA-N 415.471 2.195 0 40 HEAB Cc1cc(C)nc(SCC(=O)OCC(=O)NCC(=O)Nc2cccc(C)c2C)n1 7989502 HEAGHBSNJWTPKP-UHFFFAOYSA-N 416.503 2.100 0 40 HEAB Cc1ccc(NC(=O)CNc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 8756089 JMRKWMXARCIXBY-UHFFFAOYSA-N 407.467 2.206 0 40 HEAB CNC(=O)NC(=O)[C@H](C)Sc1nnc(N2C[C@@H](C)C[C@H](C)C2)n1Cc1ccco1 11427440 KCPQKVUXTDJIHK-IHRRRGAJSA-N 420.539 2.338 0 40 HEAB CNC(=O)NC(=O)[C@H](C)Sc1nnc(N2C[C@@H](C)C[C@@H](C)C2)n1Cc1ccco1 12755664 KCPQKVUXTDJIHK-MJBXVCDLSA-N 420.539 2.338 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN([C@@H](C(=O)O)c3ccc(C)cc3)CC2)cc1 12926680 IMCRPGDESWORBF-LJQANCHMSA-N 404.488 2.136 0 40 HEAB O=S(=O)(NCc1ccc(N2CCOCC2)nc1)c1ccc(Br)s1 12984970 OOIYYHAHCZIBGB-UHFFFAOYSA-N 418.338 2.221 0 40 HEAB Cc1cccc(NC(=O)CNC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)c1C 13001167 GOWPXXCHSYTKOW-AWEZNQCLSA-N 415.515 2.383 0 40 HEAB Cc1ccc(/C=C/c2nn(CN3CCN(C(=O)[C@@H]4CCCO4)CC3)c(=S)[nH]2)o1 14187742 FCAGHIVHTAHRQC-MOEXGYKKSA-N 403.508 2.293 0 40 HEAB O=C(CN1C(=O)C(=O)N(Cc2cccs2)C1=O)c1cccc(N2CCCC2=O)c1 14197307 OHAQZLLOYCVKRO-UHFFFAOYSA-N 411.439 2.049 0 40 HEAB COc1ccc(C(=O)N2c3ccccc3C[C@@H]2C)cc1S(=O)(=O)N1CCOCC1 16022880 VAVPTLMUZHJSJW-HNNXBMFYSA-N 416.499 2.308 0 40 HEAB O=C(CN1CCN(C(=O)[C@H]2CCCO2)CC1)Nc1ccc(OC(F)F)c(Cl)c1 16379037 LMOYDJJLAMVCGW-OAHLLOKOSA-N 417.840 2.203 0 40 HEAB Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](NC(=O)c4cc(C(C)C)n[nH]4)[C@H]3C2)cc1 19211800 ORTAVDRCUWSGFJ-HFTRVMKXSA-N 402.520 2.281 0 40 HEAB Cc1ccc(-n2ncc3c2N(CC(=O)NCc2ccco2)C(=O)N2CCN=C32)cc1 19213443 KCUAZKCRVJFBMW-UHFFFAOYSA-N 404.430 2.092 0 40 HEAB COc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(C)CC2)c(OC)c1 19589895 IORHWEGBCKFXQF-OAQYLSRUSA-N 408.506 2.075 0 40 HEAB O=S(=O)(NCCNc1ccc(-n2cccn2)nn1)c1cc(Cl)ccc1Cl 19924316 RHGVMURMBUTMBO-UHFFFAOYSA-N 413.290 2.360 0 40 HEAB COCCn1nnnc1[C@H](c1cc(OC)ccc1OC)N1CCc2ccccc2C1 20121011 UIPFKQUQAVBFDP-NRFANRHFSA-N 409.490 2.484 0 40 HEAB O=C(CN1CCN(CC(=O)Nc2ccc(Cl)cc2)CC1)NCc1ccccc1 21434254 WFHLORWTDSVWKI-UHFFFAOYSA-N 400.910 2.213 0 40 HEAB COc1ccccc1N(CC(=O)N[C@@H](C)COc1ccc(C)cc1)S(C)(=O)=O 22362668 KEQCJZIQJPHJSR-INIZCTEOSA-N 406.504 2.353 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H](c2ccc(C)cc2)N2CCN(C)CC2)cc1 22582641 PZOXLNYOERLJQA-OAQYLSRUSA-N 403.548 2.271 0 40 HEAB Cc1nc(-c2ccccc2)c(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)s1 24082492 POKGQZBCKNAWNM-MRXNPFEDSA-N 405.545 2.063 0 40 HEAB O=C(Cc1ccc(NS(=O)(=O)c2ccc3nc(O)oc3c2)cc1)N1CCCC1 32089964 ZLGCEYQWFXORTH-UHFFFAOYSA-N 401.444 2.499 0 40 HEAB C[C@H](OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2)C(=O)N1CCNC1=O 32883817 KKIGBOIIFDLPEZ-ZDUSSCGKSA-N 414.437 2.377 0 40 HEAB CC(C)(CNC(=O)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1)N1CCOCC1 36392968 AQDFQKCFDIIAGS-CQSZACIVSA-N 424.339 2.029 0 40 HEAB O=C(NC[C@H]([C@@H]1CCOC1)N1CCOCC1)c1ccc(OCc2cccnc2)cc1 48265438 NQEPAPFZRVVXRV-IFMALSPDSA-N 411.502 2.128 0 40 HEAB Cc1cc(C)cc(-n2cc(C(=O)N3CCC(NC(=O)c4cccnc4)CC3)nn2)c1 49406384 VQSHHALQHKWXKD-UHFFFAOYSA-N 404.474 2.314 0 40 HEAB Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)NCCN4CCCCC4)CC3)n2)n1 49411619 JXKLXKCWIWLQKR-UHFFFAOYSA-N 411.554 2.098 0 40 HEAB COC(=O)c1cc(S(=O)(=O)Nc2c(C)nn(C)c2C)ccc1Br 57461048 INQWYAMLBXIVGK-UHFFFAOYSA-N 402.270 2.387 0 40 HEAB O=C(CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1)Nc1ccccc1F 57520209 WMJMOWDKQYWGAC-UHFFFAOYSA-N 412.450 2.424 0 40 HEAB O=C([C@@H]1CSCN1S(=O)(=O)c1cccc(Cl)c1F)N1CCSCC1 58161549 QDSDLIWGMQLSNV-NSHDSACASA-N 410.945 2.118 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)c2cnc3sc4c(n3c2=O)CCC4)n1 61719681 HNGHMKBQQLFXAL-UHFFFAOYSA-N 404.473 2.059 0 40 HEAB Cc1noc(CNC(=O)C2CCN(C(=O)c3cnn(-c4ccccc4)c3C)CC2)n1 70655652 OHHKQQJANPYBAW-UHFFFAOYSA-N 408.462 2.041 0 40 HEAB C=Cn1cc(CN2CCC(c3nc4c(c(=O)[nH]3)CN(C(=O)C3CC3)CC4)CC2)c(C)n1 72399006 GTWNBNUTPNGJBJ-UHFFFAOYSA-N 422.533 2.050 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CC(c3nc(Cc4cccs4)no3)C2)cc1 77190790 IKHICIPXGKRZTM-UHFFFAOYSA-N 418.500 2.468 0 40 HEAB C[C@H](CNC(=O)[C@H](C)N1CCN([C@@H](C)C(=O)N2CCCCC2)CC1)c1ccccc1 79065399 ZSKWHBOVMFKLSU-HKBOAZHASA-N 414.594 2.313 0 40 HEAB COc1ccc2nc3n(c2c1)[C@@H](CNCc1ccc(S(C)(=O)=O)cc1)COC3 96112637 BFTLRQDTWLUFHZ-HNNXBMFYSA-N 401.488 2.310 0 40 HEAB biogenic,in-vitro CN(C)C(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)C[C@@]2(CC(=O)N(C)C2)C1 96143428 WJNNAPCMHCTVIY-IBGZPJMESA-N 407.902 2.020 0 40 HEAB COc1ccc(CN2C(=O)N[C@@H](CC(=O)N(C)Cc3ccccc3)C2=O)cc1OC 96221214 WUJFFYGEFANRNX-KRWDZBQOSA-N 411.458 2.173 0 40 HEAB biogenic Cc1ccc(S(=O)(=O)N2CCC3(CC[C@@H](C(=O)NCC4CC4)O3)CC2)cc1F 96260898 IOQCKYXQISDWHT-SFHVURJKSA-N 410.511 2.363 0 40 HEAB CCOC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(NC(C)=O)cc1 113871870 IXONSEZYOUIUHX-UHFFFAOYSA-N 406.460 2.412 0 40 HEAB C[C@H](NC(=O)[C@@H](C)N(c1ccccc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222670387 YWGIZROYVLHTAN-LSDHHAIUSA-N 404.488 2.490 0 40 HEAB CCOc1cc(CNC(=O)[C@@H](c2ccccc2)N(C)S(C)(=O)=O)ccc1OC 224318587 SAUGJXUIUVZNQH-LJQANCHMSA-N 406.504 2.343 0 40 HEAB COc1ccc(S(=O)(=O)NCCOc2ccccc2C)cc1N1CCCC1=O 224377232 PIKJKKWCQXUCIX-UHFFFAOYSA-N 404.488 2.488 0 40 HEAB COc1ccc(C(=O)N2CCOCC2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224783250 BILSNCMKPGWLJT-UHFFFAOYSA-N 418.515 2.297 0 40 HEAB O=C(NCCc1nc2c(c(C(F)(F)F)n1)COCC2)c1cnn(-c2ccccc2)n1 225580506 QMUKBCMBPWMZIC-UHFFFAOYSA-N 418.379 2.121 0 40 HEAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)O 225722946 VGORDRUIGKTDMY-IDTSFGKNSA-N 419.484 2.405 0 40 HEAB CC(=O)N[C@H]1CC[C@](CNC(=O)CCn2ccc(C)n2)(c2ccccc2)CC[C@@H]1O 257268059 MKANDNCDXHFAHV-FUDKSRODSA-N 412.534 2.075 0 40 HEAB Cc1cnc(C(=O)N2CCO[C@@H](c3cc(CCOc4ccccc4F)[nH]n3)C2)cn1 257270480 MUJKZBDXAWITRK-HXUWFJFHSA-N 411.437 2.482 0 40 HEAB COc1cccc(-c2cncc([C@@H]3CN(C(=O)CCc4nc(C)no4)CCO3)n2)c1 257273807 NIHBFNXHWHEVFT-IBGZPJMESA-N 409.446 2.376 0 40 HEAB CCn1cc(CN2C[C@H]3Cn4c(nnc4C(=O)Nc4cccc(F)c4)C[C@H]3C2)cn1 306138373 RWBDCQSKOVOPAW-HOTGVXAUSA-N 409.469 2.190 0 40 HEAB CCc1nc2ccccc2n1CC(=O)N[C@H](C)CN1CCN(c2ccccn2)CC1 509884990 PJJOOWISMLGJMB-GOSISDBHSA-N 406.534 2.321 0 40 HEAB CC(C)c1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1 575422556 LVHAYNUWMPPLFC-VQTJNVASSA-N 423.556 2.159 0 40 HEAB COc1ccc(S(=O)(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)c(OC)c1 575425496 FNUHYNFVAYXNCG-HNNXBMFYSA-N 409.485 2.210 0 40 HEAB Cn1c(C(F)(F)F)nn(C2CCN(C(=O)Cc3cn(C)c4ccccc34)CC2)c1=O 575615515 PQMAWBYQKSERKB-UHFFFAOYSA-N 421.423 2.499 0 40 HEAB Cc1ccc(OCC(=O)N2CCC3(CC2)CO[C@@H](CN2CCC[C@H](O)C2)C3)cc1 585104837 UCSCGMGEPVRNBP-PZJWPPBQSA-N 402.535 2.228 0 40 HEAB Cc1cc(C)n(-c2ccc(=O)n(CC3CN(C(=O)c4nccc5ccccc45)C3)n2)n1 585606409 XZWOYPBBARJCRG-UHFFFAOYSA-N 414.469 2.366 0 40 HEAB COc1ccc(-c2ncnc(N3CCN(C(=O)NC[C@H]4CCCO4)CC3)c2F)cc1 1775972140 BXCBBINLNXJXMX-QGZVFWFLSA-N 415.469 2.302 0 40 HEAB CC(C)(C)c1cn2nc(OCC3CCN(C(=O)[C@@H]4CCC(=O)NC4)CC3)ccc2n1 1888853814 XBHFADYJTWWCPJ-MRXNPFEDSA-N 413.522 2.170 0 40 HEAB COCCn1cnc2c(N3C[C@@H]4CN(Cc5sc(C)nc5C)C[C@H]4C3)ncnc21 1888909666 AYWICOVBNGGMSI-HOTGVXAUSA-N 413.551 2.114 0 40 HEAB COCCNC(=O)c1nnc2n1CC[C@]1(CC2)CCN(C(=O)[C@H]2CC[C@H](C)CC2)C1 2055785315 SIZQSIMZSWAJNA-HOIFWPIMSA-N 417.554 2.036 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CC[C@H]3C[C@@]32C(=O)N2CCC(C)CC2)c1 2056226160 LYYFQRXHIVYCNX-YWZLYKJASA-N 408.520 2.115 0 40 HEAB Cc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCC(C(N)=O)CC2)cc1 1348061 UKSYSSZAYIEPHA-FQEVSTJZSA-N 408.481 2.456 0 40 HEAB Nc1c(C(=O)c2ccc(Cl)s2)sc2c1c(=O)[nH]c(=O)n2C[C@@H]1CCCO1 2624825 GKJMDIWSMQXMGB-ZETCQYMHSA-N 411.892 2.458 0 40 HEAB CCC[C@H](C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N 4161175 OOVUODIRMIKMOU-GFCCVEGCSA-N 421.523 2.143 0 40 HEAB CCNC(=O)[C@H](C)OC(=O)c1ccc(-n2nc(C)c(CCC(=O)OC)c2C)cc1 7804327 BYVQRHGDNNQQJA-HNNXBMFYSA-N 401.463 2.276 0 40 HEAB CC(C)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1 8635649 GEZUKUQVCYYWRV-CNNODRBYSA-N 417.573 2.366 0 40 HEAB biogenic,in-vitro CCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3cccc(OC)c3)C2=O)cc1 9835956 IWGMNONXXUIIGH-MOPGFXCFSA-N 423.429 2.026 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(OC)c(OC)c2)c1 10059993 ZLPHAKYIICBHPC-GFCCVEGCSA-N 424.475 2.027 0 40 HEAB C[C@H](NC(=O)c1cccc(N2CCCS2(=O)=O)c1)c1ccc2c(c1)OCCO2 10272955 NMLDEVYGIHOCAW-AWEZNQCLSA-N 402.472 2.489 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c1 10680135 NFPZXZFZFWPUDL-UHFFFAOYSA-N 414.574 2.497 0 40 HEAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccccc1Cl 12538454 MNTYRVHVKQOQDI-LJQANCHMSA-N 415.877 2.405 0 40 HEAB CN(CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)c1ccccc1 12558072 UTKWEUNMLNHZHS-LJQANCHMSA-N 405.495 2.231 0 40 HEAB CN(Cc1cnn(Cc2ccccc2)c1)CN1C(=O)N[C@@H](Cc2ccccc2)C1=O 12936746 YBEXBFQFNPPOMI-NRFANRHFSA-N 403.486 2.484 0 40 HEAB Cc1ccc(S(N)(=O)=O)cc1C(=O)O[C@@H](C(=O)N1CCCC1)c1ccccc1 12996160 QGHAISMDHNPCOQ-GOSISDBHSA-N 402.472 2.163 0 40 HEAB COc1cc(C(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)cc(Cl)c1OC 13099923 MULNUVJNZQRDLL-LJQANCHMSA-N 403.822 2.469 0 40 HEAB COc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc(F)c(F)c2)CN=3)cc1OC 13593374 NFSFHBPKDZDJTR-LSCVHKIXSA-N 417.437 2.089 0 40 HEAB CC(=O)Nc1ccc2c(c1)nc(CCCNC(=O)[C@H]1COc3ccccc3O1)n2C 13730395 QUSCOFITPDNCSO-HXUWFJFHSA-N 408.458 2.421 0 40 HEAB Cc1cc(O)n2nc([C@H]3CCCN(C(=O)Cn4c(=O)oc5ccccc54)C3)cc2n1 19116775 CIEUPFYCIJIRNU-AWEZNQCLSA-N 407.430 2.057 0 40 HEAB Cc1nn(CC(=O)N2CCN(Cc3ccccc3)CC2)c(=O)c2cc3sccc3n12 19288307 UZILXSVOWISNIL-UHFFFAOYSA-N 421.526 2.364 0 40 HEAB O=C(COC[C@@H]1CCCCO1)N1CCC(c2cc(C(F)F)n3ncnc3n2)CC1 19292076 BGETYADHJNHQCP-AWEZNQCLSA-N 409.437 2.354 0 40 HEAB O=C(c1cccnc1)N1CCc2c(nc([C@@H]3CCCCN3C(=O)C3CCC3)[nH]c2=O)C1 19337738 ZTXJSJBEGXAUEK-IBGZPJMESA-N 421.501 2.217 0 40 HEAB COc1ccccc1C1=NO[C@@H](CC2(C(=O)N3CCC[C@@H](O)C3)CCOCC2)C1 19569312 CFDYWIGRURDURC-IAGOWNOFSA-N 402.491 2.358 0 40 HEAB Cc1cc(C)c2[nH]c(C)c(CC(=O)NCCNC3=NS(=O)(=O)c4ccccc43)c2c1 19717696 JCNIHMWXIDZZLO-UHFFFAOYSA-N 424.526 2.491 0 40 HEAB CNS(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)ccc1OC 20024740 ZUHIBCCYGANJKL-LBPRGKRZSA-N 408.476 2.112 0 40 HEAB COc1ccc(CCNC(=O)/C=C/c2ccc(CN(C)S(C)(=O)=O)o2)cc1OC 20449845 VWBWDGLMPGQWFN-CSKARUKUSA-N 422.503 2.060 0 40 HEAB CN(CCCC(=O)N1CC(=O)Nc2ccccc21)S(=O)(=O)c1ccc(F)cc1 23152651 GVNXERSEQVVEOI-UHFFFAOYSA-N 405.451 2.212 0 40 HEAB CCN(CC)[C@@H](CNC(=O)CN(C)S(=O)(=O)c1cccs1)Cc1ccccc1 23197407 KOFROQVESCTNJT-GOSISDBHSA-N 423.604 2.438 0 40 HEAB NC(=O)CN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccc(F)cc2F)c2ccccc21 32104832 JCJZIIFSAZXJDC-NRFANRHFSA-N 423.379 2.260 0 40 HEAB Cc1cc(CNC(=O)CSc2nc3cc(S(N)(=O)=O)ccc3n2C)ccc1F 32904926 OWCJISFZQBGRKO-UHFFFAOYSA-N 422.507 2.077 0 40 HEAB CS(=O)(=O)NC[C@H]1CCCN(C(=O)c2ccc(OCc3cscn3)cc2)C1 32921889 JSYWOSZIYYHRQP-CQSZACIVSA-N 409.533 2.124 0 40 HEAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)NCC(F)(F)F)CC2)cc1 34898216 DRWYBCIZJOKOBV-AWEZNQCLSA-N 421.485 2.185 0 40 HEAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCCSCc1ccco1)O2 38852131 HDKBDDPLOPSJNF-QGZVFWFLSA-N 410.517 2.165 0 40 HEAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 40103438 FBHTWDPWEUXKDQ-SFHVURJKSA-N 422.913 2.032 0 40 HEAB Cc1c(C(=O)Nc2ccccc2F)nnn1CC(=O)Nc1ccc2c(c1)OCCO2 67322561 WCLUDMOPKNGOII-UHFFFAOYSA-N 411.393 2.388 0 40 HEAB CC(C)NC(=O)c1sc2ccccc2c1[C@H]1CCN(C(=O)CCn2cnnn2)C1 72352475 NYEKBMZSASLJKZ-AWEZNQCLSA-N 412.519 2.432 0 40 HEAB CCc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc([C@]3(C)NC(=O)NC3=O)c2)cc1 83823732 RUQWESXOCNHXBD-XMHCIUCPSA-N 409.442 2.488 0 40 HEAB O=C(NCCN1CCN(C(=O)C(F)(F)c2ccccc2)CC1)c1ccccc1F 95954801 JEZADVSSNKNZCK-UHFFFAOYSA-N 405.420 2.492 0 40 HEAB COCCN1[C@H]2CCN(C(=O)C3CCCC3)CC[C@@H]2Oc2ccccc2S1(=O)=O 96145795 RJWLIEHSZPOJEW-ROUUACIJSA-N 422.547 2.266 0 40 HEAB O=C(COC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1)NCC(F)(F)F 96448479 UGGWCHRWGPKBBJ-NTEUORMPSA-N 421.335 2.153 0 40 HEAB O=C(CN1CCCCS1(=O)=O)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1 257261088 LFQXGZIOEYTMMV-SFHVURJKSA-N 417.531 2.397 0 40 HEAB Cc1nc2sccn2c1CN1CCC[C@@H](c2n[nH]cc2C(=O)N2CCOCC2)C1 257285892 PJIPZXQTGGZCRP-OAHLLOKOSA-N 414.535 2.279 0 40 HEAB Cc1ccc2nccc(N3CC[C@@](O)(CN(C)C(=O)c4ccc(CN)cc4)C3)c2n1 257325194 WRXBKVNHUNTEIU-HSZRJFAPSA-N 405.502 2.110 0 40 HEAB Cc1ccc(CC(=O)N2C[C@]3(F)CN(CC4CCOCC4)C(=O)[C@]3(F)C2)cc1C 306141283 VQOFFFMFQMAAEV-FGZHOGPDSA-N 406.473 2.374 0 40 HEAB CCc1ccc(S(=O)(=O)N(CCCN(CC)CC)[C@H]2CCS(=O)(=O)C2)cc1 575421049 MQCVCXJMAFGPOJ-SFHVURJKSA-N 416.609 2.159 0 40 HEAB O=S(=O)(NC[C@H]1CCC2(CCN(c3ncccn3)CC2)CO1)c1ccccc1 585101304 WWIGXYRCSZXUEH-QGZVFWFLSA-N 402.520 2.221 0 40 HEAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(OCC(N)=O)cc1)c1c[nH]c3cccc(c13)N2 1547138719 QRKYJGJAICUDOM-HXUWFJFHSA-N 416.437 2.232 0 40 HEAB biogenic O=C(Cn1nc2n(c1=O)C(=O)N(c1ccc(F)cc1)C2)NCc1ccccc1Cl 1547201173 NLIXGUHRRJMZEJ-UHFFFAOYSA-N 415.812 2.142 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CC(n2nc(-c3ccc(Cl)cc3)ccc2=O)C1 1775974591 WWZSBCMTORYGSF-UHFFFAOYSA-N 420.878 2.414 0 40 HEAB O=C(O)CNC(=O)/C(=C/c1ccccc1)NC(=O)c1cccc(Br)c1 2117281 UECLACZFGKPWIF-DHDCSXOGSA-N 403.232 2.421 0 40 HEAB Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(Br)cc3)nc2n1 3293933 OAAJLIGWGJVTQN-UHFFFAOYSA-N 404.224 2.299 0 40 HEAB CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)[C@@H](c3cccc(F)c3)C2)cc1 4036181 AQWOKQQZAQGBKX-QGZVFWFLSA-N 411.480 2.308 0 40 HEAB CC(C)CNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 4160478 YTBOPFYVOUWAAY-UHFFFAOYSA-N 404.536 2.151 0 40 HEAB O=C(COC(=O)c1ccccc1NCCC1=CCCCC1)N[C@@H]1CCS(=O)(=O)C1 4253938 PLPMZWJJTOMXFJ-QGZVFWFLSA-N 420.531 2.449 0 40 HEAB Cc1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 5294854 JXDXTCQRHMGUME-UHFFFAOYSA-N 404.488 2.342 0 40 HEAB CC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1 6377020 YIUWQFBATFSQDE-UHFFFAOYSA-N 402.472 2.471 0 40 HEAB CC[C@H](C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@H](C(=O)O)C(C)C 6624253 BSXPESPJBOPAOJ-JQFCIGGWSA-N 415.494 2.206 0 40 HEAB biogenic Cc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)cc2)nc(C)n1 8690044 IPRZXPRUTJAQOJ-SLDRDFCHSA-N 424.482 2.206 0 40 HEAB NS(=O)(=O)c1ccc(CCNC(=O)c2cc3c(nc4sccn43)s2)cc1 9459839 LUZDUCPITBRSAA-UHFFFAOYSA-N 406.514 2.230 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H](c2cccc(F)c2)n2nnnc2N1 10232173 PWFLANKHDLWSDG-INIZCTEOSA-N 424.348 2.045 0 40 HEAB COc1cc(Br)c(CC(=O)N2CCN(c3cnccn3)CC2)cc1OC 11545115 CVQAVWYSFKWOPJ-UHFFFAOYSA-N 421.295 2.148 0 40 HEAB Cc1ccccc1OCCn1c(=O)oc2cc(S(=O)(=O)N3CCOCC3)ccc21 11689677 DTYCWKFCAIDPBG-UHFFFAOYSA-N 418.471 2.003 0 40 HEAB CCOc1cc(CN2C[C@H]3C(c4ccc(C)cc4)=NO[C@H]3C2)ccc1OCC(N)=O 12275565 MPSLNPDDWIQUFU-NQIIRXRSSA-N 409.486 2.493 0 40 HEAB NS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccccc2OCC(F)(F)F)c1 12525886 JOAWZOJHLGHULX-UHFFFAOYSA-N 410.395 2.076 0 40 HEAB NC(=O)Cc1csc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)n1 12557306 SXRLJBQNXPBESH-UHFFFAOYSA-N 416.484 2.224 0 40 HEAB COc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 13037905 WEFFYOUSNOJXHB-UHFFFAOYSA-N 423.922 2.294 0 40 HEAB CCOc1ccc(CCNC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1OCC 13056503 UIQMMEXPERDFMH-IAGOWNOFSA-N 400.475 2.094 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(C5CC5)n4n3)CC2)c(C)c1 13848507 GVGZSAGCGFHZOJ-UHFFFAOYSA-N 412.519 2.129 0 40 HEAB O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)[C@H]1COc2ccccc2O1 17200708 QOEGBBPNIAIRCZ-LJQANCHMSA-N 422.489 2.163 0 40 HEAB Cc1cc(O)n2nc([C@H]3CCCN3C(=O)[C@H](C)n3ncc4ccccc4c3=O)cc2n1 19116796 WUVIHPIPOFZJDH-KBXCAEBGSA-N 418.457 2.378 0 40 HEAB COc1ccc2c(c1)O[C@@]1(CCCN(C(=O)c3cnc(C)cn3)C1)CN(C(C)=O)C2 19238896 XODNEADDLFEGFL-JOCHJYFZSA-N 410.474 2.210 0 40 HEAB CCCS(=O)(=O)NC[C@H](c1cccnc1)S(=O)(=O)c1ccc(F)c(C)c1 19797339 MUBDMZGEFSJQHX-QGZVFWFLSA-N 400.497 2.374 0 40 HEAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@@H]3c1cccnc1 20308411 XQZXWYHXKJTGSW-HXUWFJFHSA-N 421.453 2.074 0 40 HEAB O=c1[nH]c(O)c([C@@H]2NCCc3c2[nH]c2ccccc32)c(=O)n1CCc1ccccc1 20611543 IGHWPCUWJLETAV-FQEVSTJZSA-N 402.454 2.201 0 40 HEAB biogenic CCc1ccc([C@H](c2sc3nc(CC)nn3c2O)N2CCN(CCO)CC2)cc1 22578285 ZBWQBANDIHKVIJ-GOSISDBHSA-N 415.563 2.321 0 40 HEAB CCN(Cn1nc(-c2ccc(OC)cc2OC)oc1=S)[C@@H]1CCS(=O)(=O)C1 24096702 JSEHIDCINGBXJH-GFCCVEGCSA-N 413.521 2.356 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC[C@@H](C(F)(F)F)C2)cc1 24183105 JDVNQFQTBJUBPF-WCQYABFASA-N 421.441 2.113 0 40 HEAB COc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc3oc(C)nc3c2)cc1OC 27013434 PSFPGUWQSWNVCQ-UHFFFAOYSA-N 419.459 2.461 0 40 HEAB COC(=O)c1ccc(C)c(S(=O)(=O)NCc2ccccc2CN2CCOCC2)c1 29973046 TZTUDRQJQMSDTL-UHFFFAOYSA-N 418.515 2.092 0 40 HEAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1ccc(-n2cccn2)nc1 31909444 SVKZDXGYTOXAFS-JOCHJYFZSA-N 416.441 2.205 0 40 HEAB CC(C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1cccc(C(F)(F)F)c1 32104840 MVIWQBVHTKTVLQ-KGLIPLIRSA-N 421.441 2.155 0 40 HEAB O=C1Nc2ccccc2O[C@H]1CC(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1 32909947 ARZASGJGHFXCEW-SFHVURJKSA-N 413.861 2.414 0 40 HEAB CN(C)S(=O)(=O)c1ccc(COc2ccc(C(=O)N3COCC3(C)C)cc2)o1 36365655 GQTSLLWUEAETKQ-UHFFFAOYSA-N 408.476 2.317 0 40 HEAB COC(=O)c1cccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c1C 38858253 GDFBPRDGLPQMQJ-SFHVURJKSA-N 418.471 2.337 0 40 HEAB O=C1C[C@@H](C(=O)NCCc2ccccc2)c2c(nc(Nc3ccccc3)[nH]c2=O)N1 40399201 XTMQPPICPUPIGX-MRXNPFEDSA-N 403.442 2.298 0 40 HEAB CCn1c(=O)[nH]c2cc(C(=O)N[C@@H]3CCN([C@@H](C)c4ccccc4)C3)ccc2c1=O 54228140 YDZAUDIAHMYCJJ-MAUKXSAKSA-N 406.486 2.275 0 40 HEAB CCOC(=O)C1=C(CNCCCC(=O)OC)NC(=O)N[C@@H]1c1ccc(SC)cc1 57531522 SBYDOMVEVJSNMK-GOSISDBHSA-N 421.519 2.122 0 40 HEAB CCOc1ccc(-n2ccn(CC(=O)N[C@@H]3CCc4ccccc43)c(=O)c2=O)cc1 67256174 WBPXLBAKXQETIR-HXUWFJFHSA-N 405.454 2.202 0 40 HEAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2sccc2-n2cnnn2)c1C 70007617 QOKZSPXNYBKZQU-LBPRGKRZSA-N 403.464 2.389 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCC[C@H](c2nc[nH]n2)C1 72313781 MSHQBHHQDWGVPC-INIZCTEOSA-N 417.535 2.308 0 40 HEAB O=C(NCc1ccccc1Cl)C(=O)NCC1CCN(C(=O)c2ccoc2)CC1 77099757 BPRZMTMQDTYFPT-UHFFFAOYSA-N 403.866 2.218 0 40 HEAB O=C(NCCCN1C(=O)CCC1=O)c1nc(C2CC2)n(-c2ccccc2Cl)n1 78557422 RIYKJODMOWGECR-UHFFFAOYSA-N 401.854 2.067 0 40 HEAB COc1cccc(CN2Cc3ccccc3[C@@]23CO[C@H](C(=O)NCCN(C)C)C3)c1 96143937 JCOMOFLPPAQMMC-LADGPHEKSA-N 409.530 2.373 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3cccc(Cl)c3)C2=O)cc1 101165929 JDIVWEUQJGVXAT-SJORKVTESA-N 413.821 2.281 0 40 HEAB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCC(=O)O 205780134 VEUAICDJHMVBLJ-VGOFMYFVSA-N 409.416 2.147 0 40 HEAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-n2cnnc2)c1C 223043744 IDXFFIYQYBNDTH-OALUTQOASA-N 411.535 2.412 0 40 HEAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)C)c(C)c2)cc1 223247236 XJDBSEDXYRYVIA-UHFFFAOYSA-N 420.487 2.440 0 40 HEAB CC[C@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1cccc(C)c1)S(C)(=O)=O 225274984 KVMWXNGWNPFNCA-QZTJIDSGSA-N 418.515 2.496 0 40 HEAB COc1ccc(OC)c(NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)c1 225629422 VDZKQMWBATYCJW-UHFFFAOYSA-N 400.482 2.341 0 40 HEAB C[C@]1(O)CN(C(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)CC[C@@H]1Oc1ccccc1 257245719 IQUWLHWSDGPGOP-REWPJTCUSA-N 423.444 2.416 0 40 HEAB COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)Cn2ccc(O)nc2=O)o1 257272676 NDKCCBIWPFAIMT-KRWDZBQOSA-N 424.457 2.290 0 40 HEAB O=c1c(=O)n2c(nn1Cc1ccc(F)cc1)C[C@@]1(CCN(Cc3cccs3)C1)C2 306125484 CSGUAHRZBAGESA-OAQYLSRUSA-N 412.490 2.102 0 40 HEAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)NCc3cccnc3)cc2)CC1 408622082 MJYXGQSZUKTGSI-UHFFFAOYSA-N 403.504 2.197 0 40 HEAB C[C@H](NC[C@H](O)CS(=O)(=O)c1cccs1)[C@@H]1CCN(Cc2ccccc2)C1 508718116 IPHDRQAKTRDWMB-UHOSZYNNSA-N 408.589 2.383 0 40 HEAB Cn1cc(S(=O)(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cn1 515626641 VUHSCXPYTQRWIM-UHFFFAOYSA-N 418.928 2.049 0 40 HEAB C[C@H](CN(C(=O)CCc1ccn(C)n1)c1ccccc1)NC(=O)CCc1ccn(C)n1 564311522 AIHRTBBRRCILEV-GOSISDBHSA-N 422.533 2.257 0 40 HEAB O=C(Nc1ccccc1F)N1CCN2C(=O)OC3(CCN(C(=O)C4CC4)CC3)[C@H]2C1 1549160930 IIZXUGDYRSDYJM-QGZVFWFLSA-N 416.453 2.265 0 40 HEAB CCc1ccc(CN2C[C@@H](CN3C(=O)NC4(CCSCC4)C3=O)CC2=O)cc1 2298049115 HCLGUNQUYKMBLW-KRWDZBQOSA-N 401.532 2.415 0 40 HEAB COC(=O)c1ccc2nc(NC(=O)COC(=O)c3nn(C)cc3Cl)sc2c1 878219 JWOJIGSHRCUONV-UHFFFAOYSA-N 408.823 2.265 0 40 HEAB O=C(O)CCCCCNC(=O)C1CCC(Cn2nnc3ccccc3c2=O)CC1 2430288 GKNMEKMEKJKKRI-UHFFFAOYSA-N 400.479 2.359 0 40 HEAB O=C(COc1nc2ccccc2nc1N1CCOCC1)NCCc1ccc(F)cc1 3373602 RNVVQCOYPCLWOC-UHFFFAOYSA-N 410.449 2.343 0 40 HEAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1OC 3408190 HISWWAZXWHYNEA-ZZXKWVIFSA-N 407.400 2.331 0 40 HEAB CC1(C)O[C@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](N3C(=O)c4ccccc4C3=O)[C@H]2O1 4962216 OGNCPUNBBVIIJH-VDVULAQNSA-N 423.421 2.385 0 40 HEAB O=C(CN1N=N[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21)Nc1ccccc1F 4992477 APKCQLUOHNWCRU-HZPDHXFCSA-N 401.785 2.411 0 40 HEAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccccc2O)c1 5077875 WWMSYHJGUGEXLP-UHFFFAOYSA-N 412.851 2.091 0 40 HEAB O=C(CN(Cc1ccco1)S(=O)(=O)/C=C/c1ccccc1)NC[C@@H]1CCCO1 6602021 MNNDASMXZMQJOZ-HGZMWJMZSA-N 404.488 2.378 0 40 HEAB CSCC[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(C(=O)c2cccs2)CC1 8343343 LQQFTBODPZNVRS-CQSZACIVSA-N 421.544 2.177 0 40 HEAB O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccc(=O)[nH]n1 8405334 CHSJTIIIRGHCJL-UHFFFAOYSA-N 410.883 2.240 0 40 HEAB COc1cccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3)c(=O)n2C)c1 8657342 JZCATNUZPXWFAJ-UHFFFAOYSA-N 417.469 2.495 0 40 HEAB CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)NC[C@@H]2CCCO2)cc1 9239008 IQVCONWCCGJZIR-ULQDDVLXSA-N 403.508 2.040 0 40 HEAB Cc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)n1 9468875 JWHJWKAUKYUPNN-QFIPXVFZSA-N 415.457 2.399 0 40 HEAB Cc1ccccc1CN(C)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 9733532 NMFRRVVWUJQDEU-UHFFFAOYSA-N 423.560 2.419 0 40 HEAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O 9777777 CIAIOHMCJDAVHE-QFIPXVFZSA-N 424.409 2.227 0 40 HEAB CCn1cc(C(=O)N2CCC3(CC2)C[C@@]2(CO3)NC(=O)c3ccccc3N2)c(C)n1 12085471 ZVGQUZYYQZTORG-QFIPXVFZSA-N 409.490 2.158 0 40 HEAB O=C1N[C@@]2(CCC(=O)N(CC(=O)N3CCc4ccccc4C3)CC2)Oc2ccccc21 12086259 FDEZWPLDHUEACN-DEOSSOPVSA-N 419.481 2.103 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(c3cc(OC(C)C)nc(C)n3)CC2)cc1C 12224964 MZWUWJAPMDLYLP-UHFFFAOYSA-N 420.535 2.400 0 40 HEAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(CN2CCOCC2)cc1 12599192 MTMKVPWZVMFMMP-UHFFFAOYSA-N 414.506 2.102 0 40 HEAB O[C@@H](COCc1ccc2c(c1)OCO2)CSc1nnnn1-c1cccc(F)c1 14238335 PKFFRUXXOIJJDM-HNNXBMFYSA-N 404.423 2.200 0 40 HEAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(F)cc1F 16429052 GMVKQNSUVAGJDP-UHFFFAOYSA-N 412.414 2.003 0 40 HEAB NC(=O)CCN(C(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccc(F)cc1 16471178 OTHHKYWFRVEWBP-UHFFFAOYSA-N 400.378 2.344 0 40 HEAB CNC(=O)c1[nH]c(C2CCN(C(=O)c3cnccn3)CC2)nc1-c1ccc(OC)cc1 19697023 KYZCEPYJHWLMBT-UHFFFAOYSA-N 420.473 2.255 0 40 HEAB COc1ccccc1CNC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 20244682 SQZLWDJQIOSYFP-UHFFFAOYSA-N 405.520 2.241 0 40 HEAB C[C@@H](O)CNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 20325075 RFXGVSCTDGURCU-LLVKDONJSA-N 400.508 2.143 0 40 HEAB CSCC[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12 20517774 KRMINIISJISQMD-GRXQJBFDSA-N 417.506 2.242 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)Cn2nnc(-c3ccccc3)n2)c1 20794068 IEHWHEAUXVDRHW-UHFFFAOYSA-N 414.491 2.009 0 40 HEAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)cc1OC 22539337 DEJGNHNNFAEPOO-OLZOCXBDSA-N 410.467 2.387 0 40 HEAB CC(=O)N1CCN([C@H](c2ccc(F)c(F)c2)c2sc3nc(C)nn3c2O)CC1 22627498 HWEJDWFUSUXSCC-OAHLLOKOSA-N 407.446 2.337 0 40 HEAB O=C(Cn1nc2c(c1NC(=O)Cc1cccs1)CSC2)NC[C@H]1CCCO1 23139126 XLOZZCJYGGJNBH-GFCCVEGCSA-N 406.533 2.168 0 40 HEAB CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2c3ccccc3C[C@H]2C)c1 24803052 AMPWNDMQJRWQCI-CQSZACIVSA-N 402.472 2.119 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NC[C@@H]1COc2ccccc2O1 25984393 UPLDBJAQQCCMFA-MRXNPFEDSA-N 416.499 2.349 0 40 HEAB COc1ccccc1[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 32681994 SWYDYYPSZSGNPJ-OAHLLOKOSA-N 403.504 2.368 0 40 HEAB O=C(c1ccc(Cl)cc1)N1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1 32753795 XVIWMZRGAYMLSJ-UHFFFAOYSA-N 403.910 2.273 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3cc(C)on3)CC2=O)cc1 32781018 JNWBOCAWBJFZBA-AWEZNQCLSA-N 420.491 2.005 0 40 HEAB COC(=O)[C@H]1C[C@H]2CCCC[C@@H]2N1CC(=O)N1CCN(c2ccccc2F)CC1 32916331 KAURHAOEXALGTQ-IMFGXOCKSA-N 403.498 2.280 0 40 HEAB COc1ccc2c(CN3CCN(S(=O)(=O)c4cccs4)CC3)cc(=O)oc2c1 34851981 RASHYQHSIIHPSO-UHFFFAOYSA-N 420.512 2.370 0 40 HEAB Cc1nn(CC(=O)N2CCN(c3ccccc3)CC2)c(=O)c2c1cnn2C(C)(C)C 35589794 NUCCZHYYXXFGJK-UHFFFAOYSA-N 408.506 2.005 0 40 HEAB COC(=O)CC[C@@H](NC(=O)N1CCC(c2nc3ccccc3o2)CC1)C(=O)OC 36569701 KCIRESMAYZVWKM-OAHLLOKOSA-N 403.435 2.212 0 40 HEAB CC(=O)N[C@@H](CC(=O)N1CCN(CC(=O)Nc2ccc(C)cc2)CC1)c1ccccc1 37212961 KCGHDAKUNITQMW-QFIPXVFZSA-N 422.529 2.345 0 40 HEAB Cc1ccc(-n2cnnn2)cc1NC(=O)c1cccc(S(=O)(=O)N(C)C(C)C)c1 44599202 RONOEKRTFAJOOH-UHFFFAOYSA-N 414.491 2.252 0 40 HEAB COc1ccc(CNC(=O)Cn2nc3c(Oc4ccc(C)cc4)nccn3c2=O)cc1 49008485 FQPPVEKISBZTMF-UHFFFAOYSA-N 419.441 2.317 0 40 HEAB CCOC(=O)c1ccc(N2CCN(Cn3c4c(sc3=O)CCCC4)CC2)nc1 58169012 LYZOSXGOPFSKCQ-UHFFFAOYSA-N 402.520 2.140 0 40 HEAB CC[C@@H](C(=O)NCCC(=O)N1CCN(C(C)=O)CC1)c1cccc(C(F)(F)F)c1 79053559 LNNLUWBJPHUGJO-QGZVFWFLSA-N 413.440 2.396 0 40 HEAB COc1ccc(-c2cc(C(=O)Nc3cc(C)nn3[C@H]3CCS(=O)(=O)C3)n[nH]2)cc1 95473160 LBZMZXWZGQKHIR-AWEZNQCLSA-N 415.475 2.202 0 40 HEAB CC(C)(C)OC(=O)N1CC2(C1)[C@@H](NC(=O)OCc1ccccc1)CCS2(=O)=O 95627034 CKWSIHUPIGVVKT-HNNXBMFYSA-N 410.492 2.089 0 40 HEAB CSCC[C@@H]1NC(=O)c2cc(NC(=O)c3n[nH]c4c3CCCC4)ccc2NC1=O 96222429 GCJOSWWOZVGEBN-INIZCTEOSA-N 413.503 2.344 0 40 HEAB biogenic CS(=O)(=O)c1ccc(Cl)c(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 96320561 WGGHPZBVMAGGBG-BETUJISGSA-N 410.879 2.023 0 40 HEAB COC(=O)c1cccc(NC(=O)CN(Cc2ccc(C)cc2)S(C)(=O)=O)c1C 225837351 FQYMULXZLDPQCD-UHFFFAOYSA-N 404.488 2.490 0 40 HEAB Cc1ccc2c(c1)CN(C)C[C@@]1(CCCN(C(=O)C[C@H]3CCS(=O)(=O)C3)C1)O2 247962313 FOGANOVRUKIBBY-DYESRHJHSA-N 406.548 2.005 0 40 HEAB CCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)NC2(c4ccc5c(c4)OCO5)CCCC2)[C@H]3C1=O 249696208 SJVNKLMYHKLWMS-ZQDYSYBYSA-N 410.470 2.103 0 40 HEAB NC(=O)CN(CCCc1ccccc1)C(=O)COc1ccc(Cl)cc1C(=O)O 257216566 CVBVOINETPPZCB-UHFFFAOYSA-N 404.850 2.364 0 40 HEAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N1C[C@@H](C[C@@H]2COCC(=O)N2)c2ccccc21 577412628 ZXDMSLVEXJLFNA-YNZWCRRESA-N 408.454 2.250 0 40 HEAB Cc1cc(C(=O)N[C@@H]2CCN(CC3CC3)C2)cc(C(=O)N[C@@H]2CCN(CC3CC3)C2)c1 643979027 QLJZJIHKWXWCRP-DHIUTWEWSA-N 424.589 2.423 0 40 HEAB COc1ccc(S(=O)(=O)NC[C@H](O)c2ccc(-c3cccs3)o2)cc1C(N)=O 1775966805 ARXIROQFRZMIBP-ZDUSSCGKSA-N 422.484 2.128 0 40 HEAB CC(C)c1nc(S(=O)(=O)N2C[C@H]3CCC[C@]3(COc3ncc(F)cn3)C2)cn1C 1888879188 IZJAPFRAVNRPFR-AUUYWEPGSA-N 423.514 2.342 0 40 HEAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](N(C)c3ncc(C)cn3)C2)c1 1889214351 VKYPOLDSWZDERE-HNNXBMFYSA-N 406.508 2.092 0 40 HEAB O=C(NC1CCCCC1)[C@@H]1C[C@@]2(CO1)CN(c1cc(C(F)(F)F)ncn1)CCO2 2056225709 ZGTWANAKQOPSTO-KSSFIOAISA-N 414.428 2.309 0 40 HEAB Cc1ccccc1N(CC(=O)N1CCN(c2ccccc2F)CC1)S(C)(=O)=O 916710 IDRFMZKOVFXLSM-UHFFFAOYSA-N 405.495 2.249 0 40 HEAB O=C([C@@H]1CCCN1S(=O)(=O)c1cccs1)N1CCN(c2ccccc2)CC1 2469112 USTAXIYVGXRTSI-KRWDZBQOSA-N 405.545 2.250 0 40 HEAB Cc1c(NC(=O)[C@@H](CC(=O)O)NCc2ccccc2)c(=O)n(-c2ccccc2)n1C 2595877 CDQAYXZQEVFRDD-GOSISDBHSA-N 408.458 2.056 0 40 HEAB Cn1nnnc1SCC(=O)Nc1ccc(Br)cc1Br 3237317 LAGZIGQTLDBDEL-UHFFFAOYSA-N 407.091 2.466 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(N)=O)cc3)C2)cc1 4703720 BLAVFQKQXQYMIU-INIZCTEOSA-N 401.488 2.133 0 40 HEAB CCOCCn1c(=O)c2c(nc3n(-c4ccccc4Cl)c(C)c(C)n23)n(C)c1=O 4912312 PPBXUCJDCROLPF-UHFFFAOYSA-N 415.881 2.445 0 40 HEAB COc1ccccc1-n1cnnc1SCC(=O)NC[C@H]1COc2ccccc2O1 5068544 MHYKHZHWNSNZSB-AWEZNQCLSA-N 412.471 2.324 0 40 HEAB COC(=O)c1ccc(CNC(=O)COC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 6406748 CLLKXTDZJQENLY-YRNVUSSQSA-N 413.426 2.363 0 40 HEAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCCc3ccccc32)C1=O 7115151 SCXSSAVHSDUOTE-QHCPKHFHSA-N 406.486 2.414 0 40 HEAB Cc1cccc(-c2nc(SCCN3CCCC3)c3c(=O)n(C)c(=O)n(C)c3n2)c1 7392532 JPWQLWRCUHVIRK-UHFFFAOYSA-N 411.531 2.191 0 40 HEAB O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCN(c2ccncc2)CC1 8122633 VWUDZMZYORGQGZ-UHFFFAOYSA-N 420.922 2.138 0 40 HEAB COc1cccc(NC(=O)/C(C#N)=C\c2ccc(OCC(=O)N3CCOCC3)cc2)c1 8167653 BNCWGQOKTRWVTN-AQTBWJFISA-N 421.453 2.478 0 40 HEAB O=C(c1cn2ccccc2n1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 8217051 VGIOCAXQCNQGTM-UHFFFAOYSA-N 402.451 2.010 0 40 HEAB CCNc1c(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(=O)oc2ccccc12 9560768 CZSOIWKQEFLFTB-UHFFFAOYSA-N 415.427 2.471 0 40 HEAB COc1ccccc1OCC(=O)Nn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O 10252103 PPCKZVBMQONCHV-UHFFFAOYSA-N 419.441 2.357 0 40 HEAB Cc1ccc(N(CC(=O)NCCCN2CCCCC2)S(C)(=O)=O)cc1Cl 10278042 WVUCWVZFIFPGNT-UHFFFAOYSA-N 401.960 2.407 0 40 HEAB Cc1ccc(C2=NO[C@H](CC3(C(=O)NC[C@H]4COCCO4)CCOCC3)C2)cc1 12157095 SJNMVKUUSFBQPU-OALUTQOASA-N 402.491 2.207 0 40 HEAB COCCc1ncc(CN2CCC(c3ncc(Cl)cc3S(C)(=O)=O)CC2)cn1 12186984 JZXKJZMTUIRVPD-UHFFFAOYSA-N 424.954 2.497 0 40 HEAB CC1CCN(C(=O)CNS(=O)(=O)c2ccccc2C(=O)c2ccccc2)CC1 12415340 OBDXGEBQYOEKRN-UHFFFAOYSA-N 400.500 2.454 0 40 HEAB CCOC(=O)C(NC(=O)CSc1ccc(Br)cc1)C(=O)OCC 12854970 ACAIXIOTVDDVOZ-UHFFFAOYSA-N 404.282 2.152 0 40 HEAB COc1ccc(N(CCCC(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1Cl 13682677 NDSRAGWLYANRLQ-AWEZNQCLSA-N 404.916 2.190 0 40 HEAB O=C(NCCN1CCOCC1)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 13683146 AXNQFIOFNCUZEN-UHFFFAOYSA-N 410.499 2.350 0 40 HEAB COc1ccc2c(c1)OC1(CCN(C)CC1)CN(CC(=O)N[C@H](C)C(C)C)C2=O 19445289 ANJCTBDOZUDTAC-MRXNPFEDSA-N 403.523 2.155 0 40 HEAB COC(=O)c1c(CN2CCN(C)CC2)n(C)c2cc(Br)c(OC)cc12 19881334 YNHMXCXFISIPBA-UHFFFAOYSA-N 410.312 2.483 0 40 HEAB O=C(NCCCN1CCCC1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 19934102 MQQJLOQLYDQFGY-OAQYLSRUSA-N 421.607 2.263 0 40 HEAB NS(=O)(=O)c1ccc(OCCOC(=O)Cc2csc(-c3ccccn3)n2)cc1 21478857 UKCBHRIASKJKKB-UHFFFAOYSA-N 419.484 2.017 0 40 HEAB CCCn1nc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)ccc1=O 21532603 ZMIZEDXGXYIADL-UHFFFAOYSA-N 409.412 2.420 0 40 HEAB CCOC(=O)N1CCN([C@@H](c2ccccn2)c2c(O)cc(C)n(CC)c2=O)CC1 22697417 QPIVWJZDWJJVDU-IBGZPJMESA-N 400.479 2.141 0 40 HEAB O=C(CN1CCN(c2ccc(F)cc2)CC1)N1CCN(Cc2ccccc2F)CC1 24208535 QGUKVYQTTWYAPD-UHFFFAOYSA-N 414.500 2.431 0 40 HEAB CN(CC(=O)NCc1ccccc1Cl)S(=O)(=O)c1ccc2c(c1)OCCCO2 24758507 SCDPSGWDNDPNNR-UHFFFAOYSA-N 424.906 2.438 0 40 HEAB COc1cc(OC)cc([C@H](NC(=O)c2n[nH]c(=O)c3ccccc23)c2nccn2C)c1 29130514 MDFRKXMIWLRQEQ-SFHVURJKSA-N 419.441 2.193 0 40 HEAB O=C(NC[C@@H](c1ccccc1)N1CCOCC1)[C@H]1CC(=O)N(c2ccccc2F)C1 40059915 OGTTULDBIYBETN-RXVVDRJESA-N 411.477 2.368 0 40 HEAB COc1cccc(C(=O)NC2CCN([C@H](C)C(=O)Nc3c(C)nn(C)c3C)CC2)c1 40091303 CWZQFXDHIVPVRI-MRXNPFEDSA-N 413.522 2.267 0 40 HEAB O=C(Cn1cnc2c(nnn2Cc2cccc(F)c2)c1=O)Nc1cccc(Cl)c1 40478198 JRHIHCQAKLWXEW-UHFFFAOYSA-N 412.812 2.468 0 40 HEAB CN1C(=O)CO[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]1c1cccc(F)c1 72241648 VJEWWZINAHLPGT-FGZHOGPDSA-N 411.477 2.068 0 40 HEAB CN1CCC[C@@H](NC(=O)c2ccc(C3CCN(C(=O)c4ccccn4)CC3)nc2)C1 72374435 HOPHTGJTPAPXNC-LJQANCHMSA-N 407.518 2.320 0 40 HEAB CCN(CC)[C@@H](C(=O)NC1CCN(S(=O)(=O)C(F)(F)F)CC1)c1ccccc1 79070789 JDSQWUMITLOILU-MRXNPFEDSA-N 421.485 2.500 0 40 HEAB COC(=O)C[C@@H](c1ccc(C(=O)O)cc1)c1c(O)nc2ccc(Cl)cn2c1=O 96114061 BIEWXCMDTBPHPN-ZDUSSCGKSA-N 402.790 2.447 0 40 HEAB biogenic Cc1ccccc1C(=O)N1CCC2(CC1)CN(C(=O)N(C)C)C[C@]21CCN(C)C1=O 96262753 RFJNZRJRDBHUQE-QHCPKHFHSA-N 412.534 2.063 0 40 HEAB CC(C)NC(=O)CN1CCN([C@H](C)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 97058977 ILWLXTKQUOMNRQ-CYBMUJFWSA-N 401.338 2.463 0 40 HEAB COc1ccnc2c(NC(=O)CN3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cccc12 100466669 UETAZHOWMUFROH-ZQXSEBGZSA-N 403.438 2.235 0 40 HEAB O=C1[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1cnn(Cc2ccc(Br)cc2)c1 102014812 MLWYJCCOWQZNFG-VGWMRTNUSA-N 402.248 2.361 0 40 HEAB CCc1nn2c(=O)cc(CSc3nnc(NC(=O)c4ccccc4)s3)nc2[nH]1 102621405 LWWGZRNNJWTMAD-UHFFFAOYSA-N 413.488 2.376 0 40 HEAB CC[C@@H](C)[C@@H](C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)n1nnc2ccccc2c1=O 102674216 USUQFNCQIMZJIS-BSXFFOKHSA-N 400.479 2.386 0 40 HEAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 103513133 ZPXJFUFPAAUCIS-JTDSTZFVSA-N 411.543 2.073 0 40 HEAB Cc1noc(C)c1S(=O)(=O)Nc1cnc(N2CCN(c3ccccc3)CC2)nc1 224278220 YPVFZGFKJDKLRZ-UHFFFAOYSA-N 414.491 2.209 0 40 HEAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)[C@@H]3CCCC[C@H]3O)s2)c1 224784463 OIGIJOASLJOALA-ZIAGYGMSSA-N 410.521 2.023 0 40 HEAB CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1 225087484 CZJAMBHZIYQBHW-UHFFFAOYSA-N 402.428 2.318 0 40 HEAB COCCNC(=O)c1sc2nccnc2c1[C@H]1CCCN(C2CCOCC2)C1 257234928 GVQNZYNGLUTMKZ-AWEZNQCLSA-N 404.536 2.426 0 40 HEAB CCN(CC)S(=O)(=O)N1CCO[C@@H](c2ccc(Nc3ncccc3C)cn2)C1 257235728 GZCSPMIMVVXBQT-GOSISDBHSA-N 405.524 2.489 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCCn1ccnc1)c1ccc(Cl)c(Cl)c1 408622026 SUUCNWXRWUSPKF-UHFFFAOYSA-N 405.307 2.162 0 40 HEAB NC(=O)COc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)c2ccco2)cc1 675007991 KOFDZHMQWFSGRA-MRXNPFEDSA-N 406.485 2.316 0 40 HEAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@@]3(F)CCOC3)CC2)c(C)c1C 1117377216 SBIPOJICUNDMPR-HXUWFJFHSA-N 412.527 2.190 0 40 HEAB C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O 3600413 HBBXIJYNRAQNGW-LJQANCHMSA-N 401.806 2.474 0 40 HEAB Nc1nc(SCC(=O)NC2CCCCC2)[nH]c(=O)c1NC(=O)c1ccc(F)cc1 4248888 GIWIBDYYEDMMCP-UHFFFAOYSA-N 419.482 2.285 0 40 HEAB CS(=O)(=O)N(CC(=O)NCCCn1ccnc1)c1cccc(Cl)c1Cl 4912855 OSTDUSRZWOLHQC-UHFFFAOYSA-N 405.307 2.162 0 40 HEAB CCOC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 5672362 JEYQWXCTSCATOW-UHFFFAOYSA-N 418.471 2.137 0 40 HEAB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]2[C@@H]2CCCN21 6426769 BKDAMORCXLZHLW-AZXNSQLWSA-N 417.465 2.435 0 40 HEAB biogenic C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O)c1cccs1 6589488 DVNHAKHOHZUUOL-NSPYISDASA-N 401.444 2.121 0 40 HEAB CCNC(=O)c1cc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)cs1 6681672 FHPJWICUJZGJKP-UHFFFAOYSA-N 410.517 2.262 0 40 HEAB COC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1C 7361954 ZUEMIKHJKJGWOD-HNNXBMFYSA-N 422.503 2.334 0 40 HEAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1 8071420 GODPCLWMADSCBO-NRFANRHFSA-N 411.483 2.001 0 40 HEAB Cc1cc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2N)[nH]n1 9329499 XAUOWDVRYPWQST-UHFFFAOYSA-N 408.285 2.184 0 40 HEAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NC3(C(=O)O)CCCCC3)c2)C[C@@H](C)O1 9498363 WUCKLLVLJFQFAW-GASCZTMLSA-N 424.519 2.002 0 40 HEAB Cn1ccnc1SCCNC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1 9596723 YUNPGJLMHYWVOG-UHFFFAOYSA-N 420.516 2.014 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2cccc(O)c2)n2nnnc2N1 10231971 DURQYBFFLKLIMV-INIZCTEOSA-N 411.805 2.357 0 40 HEAB CCn1/c(=N\C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc3c(cc21)OCCO3 11612394 UPUOPHROYXIIGC-QURGRASLSA-N 423.450 2.217 0 40 HEAB COCCNS(=O)(=O)c1cccc(C(=O)Nc2nc3c(s2)C[C@@H](C)CC3)c1 12907135 ULJJNXAVHWGHPN-LBPRGKRZSA-N 409.533 2.445 0 40 HEAB COc1ccc(Cl)cc1NC(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O 12971654 FSGNZHZTIZJYNQ-UHFFFAOYSA-N 406.870 2.148 0 40 HEAB CC(=O)N1CCN(C(=O)CCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)CC1 14201716 LWVQHUHZAKSIGT-QGZVFWFLSA-N 414.531 2.431 0 40 HEAB Cc1nn2c(nc(N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c3ccccc32)c1Cl 15514002 SYCVXDKFIITIPI-CQSZACIVSA-N 419.938 2.153 0 40 HEAB O=C(CNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CCO[C@H](c2ccccc2)C1 16847436 DRRYXOJPMRDMIN-KRWDZBQOSA-N 412.870 2.358 0 40 HEAB C[C@@H]1CCCCN1CC(=O)N1C[C@@H](c2ccc(F)c(F)c2)[C@@]2(COCCC(=O)N2)C1 19496349 VQTNMUYOTUFSPR-ZWWNWMABSA-N 421.488 2.040 0 40 HEAB C[C@H](O)CNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 20325080 RFXGVSCTDGURCU-NSHDSACASA-N 400.508 2.143 0 40 HEAB Cc1ccccc1-n1ncc2c1N=C(O)C[C@]21C(=O)N(CC(N)=O)c2ccccc21 20732566 BPZWVATYMCWZAY-JOCHJYFZSA-N 401.426 2.290 0 40 HEAB C[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 23866876 RQAFXAORIFVDND-VIFPVBQESA-N 420.347 2.280 0 40 HEAB CCCn1c(=O)[nH]c(=O)c2c(C(=O)Nc3ccc4c(c3)OCCO4)cc(C3CC3)nc21 32031745 KKUUMCSDZROOEM-UHFFFAOYSA-N 422.441 2.396 0 40 HEAB S=C1N[C@@H](c2ccc3c(c2)OCO3)N2C(=S)N[C@H](c3ccc4c(c3)OCO4)N12 32077951 ZIZHXWVTJPAWMN-IYBDPMFKSA-N 414.468 2.137 0 40 HEAB COc1cc2c(cc1OC)CN(C(=O)C[C@@H]1NC(=O)c3ccccc3N=C1O)CC2 32124467 BHHFZGPNISJHBB-KRWDZBQOSA-N 409.442 2.379 0 40 HEAB biogenic Cc1nn(C)cc1S(=O)(=O)n1c(=O)cc(C(F)(F)F)c2cn(CC(C)C)nc21 36621570 ARXPRPHHDHOMOM-UHFFFAOYSA-N 417.413 2.152 0 40 HEAB O=C(NCCCS(=O)(=O)Cc1ccccc1)Nc1cccc(N2CCNC2=O)c1 47891437 KXGWXPZJICMLRL-UHFFFAOYSA-N 416.503 2.343 0 40 HEAB C[C@@H]1CN(C[C@@H]2CCCN2C(=O)CCNC(=O)c2ccc(F)cc2F)C[C@@H](C)O1 48332006 ZOCBTAFRCADCIU-INMHGKMJSA-N 409.477 2.185 0 40 HEAB O=C(NCCc1ccccc1F)C1CCN(CCN2C(=O)c3ccccc3C2=O)CC1 48341804 SROFLLUMVVLROS-UHFFFAOYSA-N 423.488 2.493 0 40 HEAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)NC3CCCC3)c2=O)cc1 57426565 ROIOKXULWYCXNS-UHFFFAOYSA-N 413.499 2.340 0 40 HEAB COC(=O)C1(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)CCC(C)CC1 58417740 PBJQEXRSKICVFO-YZGUTLMUSA-N 402.447 2.006 0 40 HEAB Cc1cc(NC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)[nH]n1 67218753 AKYBUQAAZWGXOD-UHFFFAOYSA-N 417.397 2.162 0 40 HEAB C[C@@H](C(=O)N1CCCC1)N1CC[C@@]2(CCC1=O)NC(=O)c1cc(Cl)ccc1N2 72326587 YFVXZXFSDRIIQH-RNODOKPDSA-N 404.898 2.215 0 40 HEAB Cc1nnc(NC(=O)[C@@H](C)NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)s1 80350240 LDDPRBOPPJAELI-LLVKDONJSA-N 408.915 2.359 0 40 HEAB Cc1nc2ccccc2n1CCNc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O 84290480 LNKMNALSIOQFTE-UHFFFAOYSA-N 407.517 2.264 0 40 HEAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1ccc2c(c1)ncn2C 84774809 BWVKZCNDXGRLQQ-UHFFFAOYSA-N 421.457 2.489 0 40 HEAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2ccc(-n3cccn3)nc2)CC1 89289574 IMLMFBXHKFSMLI-UHFFFAOYSA-N 418.501 2.226 0 40 HEAB O=C(CN1CCN(C(=O)Nc2cccnc2Br)CC1)N1CCCCC1 95428307 DBHGUWRTGOHTGP-UHFFFAOYSA-N 410.316 2.006 0 40 HEAB C[C@@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)NCc1cccnc1 95482696 PBZUBALBDZDKBA-OAHLLOKOSA-N 401.898 2.272 0 40 HEAB CCOC(=O)[C@]12CCCN(Cc3ccc(OC)cc3)C[C@H]1CN(CCN(C)C)C2 96055940 UPFLTZIRUOKUSL-REWPJTCUSA-N 403.567 2.334 0 40 HEAB COC(=O)/C=C1\SCC(=O)N1CCCN1CCN(Cc2ccc(Cl)cc2)CC1 96291690 AFGKIMRJZBMXNQ-UYRXBGFRSA-N 423.966 2.438 0 40 HEAB CCNC(=O)Cn1c(=O)/c(=C/c2ccc(C)cc2)s/c1=C\C(=O)c1ccccc1C 96920401 PZIPDNMLOPFHQQ-GOIUUMNHSA-N 420.534 2.155 0 40 HEAB C[C@H](NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C)[C@H]1C[C@H]2CC[C@H]1C2 108876459 VURUUZFRBGNENC-PWNZVWSESA-N 422.576 2.254 0 40 HEAB O=C(O)c1ccc(NCCc2ccccc2)c(S(=O)(=O)NC[C@@H]2CCCO2)c1 217499660 UZNUFMUFMKBZIC-KRWDZBQOSA-N 404.488 2.497 0 40 HEAB CCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N2CCC[C@H](c4nc5ccccc5[nH]4)C2)[C@H]3C1=O 249689280 JKWXVMKJMKVUDX-IAVXYFQKSA-N 406.486 2.071 0 40 HEAB CN(C)CCn1ccc(-c2nc(C(=O)NCCCn3ccnc3)c3ccccn23)c1 306140739 VCUGVPKFFYBVOU-UHFFFAOYSA-N 405.506 2.381 0 40 HEAB COc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(I)c1O 409036066 LARHMTVZVRZWHB-UITAMQMPSA-N 404.229 2.035 0 40 HEAB CCOC(=O)N1CCC(N2CCOC[C@](O)(COc3cc(F)cc(F)c3)C2)CC1 585283005 OJUSTMCFVDILHM-FQEVSTJZSA-N 414.449 2.028 0 40 HEAB Cc1nnnn1[C@@H](Cc1cccc(F)c1)C(=O)Nc1ccc(C(N)=O)c(Cl)c1 643157989 RRXAUDISPVQHRE-INIZCTEOSA-N 402.817 2.295 0 40 HEAB O=C(O)CCCCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCO 2060999800 OQSAHGVCGXBBCO-SFHVURJKSA-N 409.479 2.160 0 40 HEAB COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c(OC)c1OC 2653332 VLTFISSRQPVWIK-UHFFFAOYSA-N 401.371 2.083 0 40 HEAB O=C(OCC(=O)N1CCCCCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 3578093 AADYIFWZCNHNMO-UHFFFAOYSA-N 420.487 2.318 0 40 HEAB CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)n1 4388552 KLPVUJSLDAGIPR-UHFFFAOYSA-N 420.476 2.035 0 40 HEAB CCOC(=O)c1cnc(SCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)nc1N 4746690 PEMARKXMPCXFOE-UHFFFAOYSA-N 410.839 2.318 0 40 HEAB CC(=O)N[C@@H](Cc1ccccc1F)C(=O)NC1CCN(C(=O)c2ccccc2)CC1 4897671 DHEKMGKTBFDCMW-NRFANRHFSA-N 411.477 2.294 0 40 HEAB C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccco1 5206038 CIGIDWTYNLYNRF-BXJCWQANSA-N 413.499 2.449 0 40 HEAB Cc1sc(C(=O)Oc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1 6679813 YUDLVQGYGZHPJE-UHFFFAOYSA-N 411.457 2.025 0 40 HEAB COc1ccc(-n2nnnc2S[C@@H](C(=O)N2CCOCC2)c2ccccc2)cc1 6842420 GBQABNYPKNBJAW-GOSISDBHSA-N 411.487 2.363 0 40 HEAB CCn1c(SCc2nc(-c3ccccc3OC)no2)nnc1N1CCOCC1 7788571 HDOPGOBJHUUOAB-UHFFFAOYSA-N 402.480 2.486 0 40 HEAB CS(=O)(=O)c1ccc(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1 8266694 LDECWSVQULFEIE-NRFANRHFSA-N 412.467 2.056 0 40 HEAB CN1C(=O)[C@]2(c3ccccc31)N(c1ccc(Br)cc1)C(=O)CS2(=O)=O 8597557 HYJSYAONANFQFC-QGZVFWFLSA-N 421.272 2.040 0 40 HEAB COC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c1C 8624167 JEXRVHUNSHHELB-QFIPXVFZSA-N 409.442 2.384 0 40 HEAB C[C@H]1C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(N4CCCS4(=O)=O)c3)cc21 8717936 RLOWYYOHJQQTTE-GFCCVEGCSA-N 421.500 2.083 0 40 HEAB COc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 8735845 QHCDWPBFVBGYRU-HOTGVXAUSA-N 418.515 2.423 0 40 HEAB COc1ccccc1C(=O)NCCn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21 9016640 JVWCLHHOAGSKNH-UHFFFAOYSA-N 421.432 2.219 0 40 HEAB Cn1ccc(C(=O)OCC(=O)Nc2ncc(Br)cc2Br)n1 9290857 ZIWTXQKPURTUII-UHFFFAOYSA-N 418.045 2.136 0 40 HEAB O=CN1CCN(C(=O)CCN2C(=O)c3ccccc3[C@@H]2c2c[nH]c3ccccc23)CC1 9355601 SDPVJLGPOSYHLI-HSZRJFAPSA-N 416.481 2.404 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCOc3cccc(C)c3)CC2)cc1 9868766 WQUWETZUWXUFNP-UHFFFAOYSA-N 417.531 2.398 0 40 HEAB Cc1c(C(=O)OCc2cc(=O)n3ccsc3n2)sc2nc3n(c(=O)c12)CCC3 10021348 CPIVVLSWURRSTI-UHFFFAOYSA-N 414.468 2.139 0 40 HEAB CCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)NC2(c4ccc5c(c4)OCO5)CCCC2)[C@@H]3C1=O 12155663 SJVNKLMYHKLWMS-DYVMYPEFSA-N 410.470 2.103 0 40 HEAB CC[C@H]1Oc2ccc(C(=O)c3ccco3)cc2N(CC(=O)N[C@H](C)COC)C1=O 12241961 VVBXTYDBRUEMSK-CZUORRHYSA-N 400.431 2.166 0 40 HEAB COc1ccc(NC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1S(N)(=O)=O 14125946 XTIPRDTXGJLLIU-UHFFFAOYSA-N 412.851 2.410 0 40 HEAB COc1ccc(C(=O)OCc2nnc(C)o2)cc1S(=O)(=O)N1CCCC[C@@H]1C 14236930 MTUBYXIQZFCOAT-LBPRGKRZSA-N 409.464 2.307 0 40 HEAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)NCc1nnc2ccccn12 16233507 ABTBZUVSNBPACA-UHFFFAOYSA-N 408.487 2.086 0 40 HEAB Cc1cc(C(=O)COC(=O)Cn2nnc3ccccc3c2=O)c(C)n1-c1nccs1 16274752 XSEKCEIYODMBAH-UHFFFAOYSA-N 423.454 2.082 0 40 HEAB Cc1csc([C@@H](Cc2cccs2)NC(=O)[C@@H]2CC(=O)N(CCN(C)C)C2)n1 19240030 HPGFJRATKNEXLP-GDBMZVCRSA-N 406.577 2.323 0 40 HEAB Cc1nc([C@@H]2CCCN(C(=O)c3cc[nH]n3)C2)ncc1C(=O)NCc1ccccc1 19763490 VNTJYGHDQGPDOC-QGZVFWFLSA-N 404.474 2.458 0 40 HEAB Cc1ccc(F)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1C 20022292 NWHLGNOXHFPXBY-UHFFFAOYSA-N 422.478 2.481 0 40 HEAB CN(Cc1cccc(S(=O)(=O)N2CCOCC2)c1)Cc1ccc2c(c1)OCO2 22241737 SLNHHEXAOIULRV-UHFFFAOYSA-N 404.488 2.068 0 40 HEAB CN(CC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1ccc2c(c1)OCCO2 22739028 UGDIKMNLHINODL-UHFFFAOYSA-N 416.377 2.134 0 40 HEAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)N1CCc2ccccc2C1 24820809 XQQIJZHXMKIICD-UHFFFAOYSA-N 409.486 2.303 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCc2cccnc2)c(Cl)c1 28208126 DBBGOWPPOFTNNA-UHFFFAOYSA-N 411.911 2.461 0 40 HEAB COC(=O)CNS(=O)(=O)c1ccc(NC(=O)CSCCc2ccccc2)cc1 31585646 BAGFFFAYHCEQPZ-UHFFFAOYSA-N 422.528 2.052 0 40 HEAB O=C(CN1C(=O)[C@@]2(CC(O)=Nc3[nH]ncc32)c2ccccc21)NCc1ccccc1 31808194 KKMRZIMULSUSGJ-QFIPXVFZSA-N 401.426 2.351 0 40 HEAB CCn1c(CCC(=O)N2CCC[C@H](C)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 32980071 XEGFZBUPWWJXDC-HNNXBMFYSA-N 406.552 2.498 0 40 HEAB O=S(=O)(c1cccs1)N1CCN(Cn2nc(-c3ccco3)oc2=S)CC1 34876832 LHDKYSKKTDQWFB-UHFFFAOYSA-N 412.518 2.491 0 40 HEAB O=C(CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)Nc1ccc2c(c1)CCC2 34898195 GRIISBCFXXUCMN-UHFFFAOYSA-N 417.506 2.259 0 40 HEAB CC(C)c1noc(COC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)n1 40049431 NCCYBDYCHILWJN-KBPBESRZSA-N 423.491 2.348 0 40 HEAB CC[C@H](C)NC(=O)CN1CCN(C(=O)Nc2ccc(OCC(F)(F)F)nc2)CC1 48199371 LDIGAWQRBUQALG-ZDUSSCGKSA-N 417.432 2.087 0 40 HEAB COCCCNC(=O)Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21 57472845 NKZCGXHNSVGFKP-UHFFFAOYSA-N 415.877 2.018 0 40 HEAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NC[C@H]1CN2CCC[C@@H]2CO1 62581724 DIMZZKBXXKBDTL-MSOLQXFVSA-N 407.518 2.411 0 40 HEAB CC(C)[C@@H](NC(=O)c1ccco1)C(=O)Nc1cccc(C(=O)N2CCC[C@H](O)C2)c1 95465539 PCNOLODBLWEXME-PKOBYXMFSA-N 413.474 2.270 0 40 HEAB CCN1CC[C@]2(CN(C(=O)N(C)C)CC23CCN(C(=O)c2cccs2)CC3)C1=O 96036604 CIHRXXMVMCUWKT-NRFANRHFSA-N 418.563 2.206 0 40 HEAB Cc1ccc([C@H]2[C@@H](C(=O)NCCCn3cnc4ccccc43)OCC(=O)N2C)cc1 96181440 OZZPFSOFJGYROW-VXKWHMMOSA-N 406.486 2.450 0 40 HEAB CC(=O)N[C@@H]1[C@H](Oc2ccc(Cl)cc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O 250752412 DMHKPRRULSREKX-WCAYHLDQSA-N 419.861 2.424 0 40 HEAB Cc1nc(-c2ccc(C(=O)O)cc2)cc([C@H]2CCCCN2S(=O)(=O)N(C)C)n1 257241732 HZJTYARPOHTKDX-GOSISDBHSA-N 404.492 2.484 0 40 HEAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@@H]2c2cccc(CNC(C)=O)c2)cc1 257277342 NXPOHZWMTLTCOG-DHIUTWEWSA-N 409.530 2.335 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N(C)C(=O)c2cncnc2C)CC1 257304387 SLJNHZNNZOTGKX-QNWVGRARSA-N 410.518 2.235 0 40 HEAB Cc1cc(N2CCC[C@](O)(CN(C)C(=O)CCn3c(C)nc4ccccc43)C2)ncn1 257321044 VZVVTFGNCBYKAL-QHCPKHFHSA-N 422.533 2.323 0 40 HEAB Cc1c(N[C@@H]2CCCN(C(=O)N3CCCC3)C2)nn2c(C(F)(F)F)nnc2c1C 553601855 QNEUYSKHGSXJHM-CYBMUJFWSA-N 411.432 2.852 0 40 HEAB O=C(O)CN1CCCCCOc2ccccc2N(CC(=O)O)c2cncc(c2)C1=O 643584826 KSAOGRAETYNCBE-UHFFFAOYSA-N 413.430 2.394 0 40 HEAB CN(C)c1ncc2c(n1)CC[C@@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C2 669744149 IOXGCEFISWDJMR-GFCCVEGCSA-N 416.425 2.277 0 40 HEAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCCC2)C12CN(Cc1nccn1C)C2 1549168701 YJLPPAXEUHWEMA-NRFANRHFSA-N 421.545 2.245 0 40 HEAB Cn1c(=O)c2c(nc3n(-c4ccc5c(c4)OCO5)c(-c4ccccc4)cn23)n(C)c1=O 870328 YDTDFULCIUAZRD-UHFFFAOYSA-N 415.409 2.071 0 40 HEAB biogenic Cc1nc2oc3c(N(C[C@H](C)O)C[C@H](C)O)ncnc3c2c2c1COC(C)(C)C2 2436934 XVOCAENNKPTHNL-RYUDHWBXSA-N 400.479 2.499 0 40 HEAB CCN(CC)CCCNC(=S)N(CCO)Cc1cc2cccc(C)c2[nH]c1=O 4131774 XHBRRMFSKDYSHE-UHFFFAOYSA-N 404.580 2.237 0 40 HEAB COc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)c1 4613393 FBKGZENXRFJUSV-UHFFFAOYSA-N 410.405 2.422 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1C 4937849 PCLNUVJZTSDGSU-CQSZACIVSA-N 420.487 2.106 0 40 HEAB COc1cc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc(OC)c1 5894358 LKCVVZVTWCAZQR-UHFFFAOYSA-N 411.414 2.055 0 40 HEAB C[C@@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)NCC1CCCCC1 7977897 UGAYFQVOJSWVCB-LLVKDONJSA-N 402.900 2.229 0 40 HEAB Cc1cccc(NCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1C 9220936 REBONVDRWBCQSU-UHFFFAOYSA-N 403.504 2.375 0 40 HEAB CCOC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 9423763 ICMXUVBGJQXXTL-STQMWFEESA-N 422.450 2.343 0 40 HEAB C[C@H](Sc1nncs1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 9664364 YGHOKRQJLJOXTI-JTQLQIEISA-N 422.517 2.248 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)CCc2csc(NC(=O)c3ccco3)n2)cc1 11835013 RXPFGZLWETYYGF-UHFFFAOYSA-N 420.472 2.207 0 40 HEAB CCn1c(=O)c2ccccc2n(CC(=O)N(C)Cc2ccccc2N2CCCC2)c1=O 12550268 COWIDERAZNQTQS-UHFFFAOYSA-N 420.513 2.442 0 40 HEAB Cc1ccc(CCCNS(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(C)c1 12911167 NFOFIWSKKUSDKZ-UHFFFAOYSA-N 410.561 2.465 0 40 HEAB Cc1cc(N2CCN([C@@H](C)C(=O)Nc3sccc3C(N)=O)CC2)nc(C(C)C)n1 12982138 QELCGPGYPRZUPY-AWEZNQCLSA-N 416.551 2.218 0 40 HEAB CC(=O)Nc1ccc(NC(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1 15842999 UNNCXRWSWMXFRE-GFCCVEGCSA-N 401.444 2.210 0 40 HEAB C[C@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16022241 VFEXCJGQOMAQCM-QGIWFNAWSA-N 409.873 2.323 0 40 HEAB COC(=O)Cn1/c(=N/C(=O)[C@@H]2COc3ccccc3O2)sc2cccc(F)c21 16917127 DLWSVAROSOXVOJ-MPHHAOFMSA-N 402.403 2.282 0 40 HEAB CCn1ncc(S(=O)(=O)N2CCC[C@]3(C2)OCCc2cnc(C(C)C)nc23)c1C 19524012 GPARKXYBEBRMFT-HXUWFJFHSA-N 419.551 2.378 0 40 HEAB Cc1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc12 19625268 HZNDOLRMRMFXRE-UHFFFAOYSA-N 401.463 2.487 0 40 HEAB biogenic,in-vitro CCCN1CCC2(CC1)NC(=O)N([C@@H]1CCCN(C(=O)Cc3ccccc3)C1)C2=O 19700000 RJRQNAYQJMHSBV-LJQANCHMSA-N 412.534 2.017 0 40 HEAB Cc1cn2c(=O)c(S(=O)(=O)N3CCN(C4CCCCC4)CC3)c(C)nc2s1 20921804 WPDIERNVQAHGJJ-UHFFFAOYSA-N 410.565 2.012 0 40 HEAB COC(=O)c1ccc2c(=O)n(Cc3c(C)nn(-c4ccccc4)c3C)c(=O)[nH]c2c1 25058437 ZIUQNRKRRXDQGU-UHFFFAOYSA-N 404.426 2.327 0 40 HEAB CCOc1ccc(OCC)c(NC(=O)CSCc2nc(N)nc(N(C)C)n2)c1 27188904 QXBHBBFURIGYHB-UHFFFAOYSA-N 406.512 2.189 0 40 HEAB COc1ccc(NC(=O)c2cccc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)c2)cc1 32094357 SNDJEOXOFSIKIR-MRXNPFEDSA-N 403.460 2.256 0 40 HEAB COc1ccccc1NC(=O)c1ccc(NC(=O)N[C@H]2CCS(=O)(=O)C2)cc1 32106763 SCQKCWOTJOEWJZ-HNNXBMFYSA-N 403.460 2.256 0 40 HEAB CCOC(=O)[C@H]1CCCN(C(=O)[C@@H](CCSC)NC(=O)c2ccccc2OC)C1 33005269 AANNQZVWEIICLO-DOTOQJQBSA-N 422.547 2.348 0 40 HEAB CCCS(=O)(=O)Nc1cccc(C(=O)N2CCN(Cc3cc(C)no3)CC2)c1 40087822 SUSLWNWQGWZENJ-UHFFFAOYSA-N 406.508 2.093 0 40 HEAB C[C@H]1CN(S(=O)(=O)CCNC(=O)c2cc3c(s2)CCCCC3)C[C@@H](C)O1 40089337 HTTFUENGDVOWPX-OKILXGFUSA-N 400.566 2.186 0 40 HEAB O=C(Cn1cnc2c(nnn2Cc2cccc(F)c2)c1=O)Nc1cc(F)ccc1F 40478216 GCZZSPXVFFQXBA-UHFFFAOYSA-N 414.347 2.092 0 40 HEAB Cc1nc2ccccc2n1CC(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 42060930 JPDACUXDYAPRFR-UHFFFAOYSA-N 415.501 2.215 0 40 HEAB CCN1CCN(CCCNC(=O)[C@@H](C)Oc2ccc(F)cc2Br)CC1 48217849 NRRGPEAICGHGIS-CQSZACIVSA-N 416.335 2.499 0 40 HEAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCC[C@@H](c2nnc3ccccn23)C1 48235148 BBIKQIWHLDXDHC-MRXNPFEDSA-N 424.505 2.080 0 40 HEAB CS(=O)(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2ccc3c(c2)CCO3)cc1 61335891 IXTXSRXOPAHLMH-IBGZPJMESA-N 400.500 2.329 0 40 HEAB Cn1c(=O)c2c(c(-c3ccccc3)cn2C)n(CC(=O)NCc2ccccc2)c1=O 67235202 DGQBZSSZBOSQQC-UHFFFAOYSA-N 402.454 2.022 0 40 HEAB Cc1c(C(=O)Nc2ccc(F)cc2F)nnn1CC(=O)Nc1ccc2c(c1)OCO2 67322868 GXVZNHBZIFWNMZ-UHFFFAOYSA-N 415.356 2.484 0 40 HEAB O=C(Nc1ccc([C@H]2OCC(=O)N(Cc3ccccc3)[C@@H]2CO)cc1)c1cnccn1 72321107 CVFZUCWYAXXLBV-IFMALSPDSA-N 418.453 2.190 0 40 HEAB biogenic,in-vitro NC(=O)NCCC[C@H](NC(=O)Cc1csc(-c2ccc(Cl)cc2)n1)C(=O)O 80359067 GNCPQMYVOVHXGA-ZDUSSCGKSA-N 410.883 2.024 0 40 HEAB O=C(C[C@H]1CC2(CCN(C(=O)c3ccnnc3)CC2)c2ccccc21)N1CCOCC1 96052834 PHCSEULZPRHLAM-IBGZPJMESA-N 420.513 2.387 0 40 HEAB O=C(Cc1ccc2c(c1)OCO2)NCc1cc(O)n2nc(-c3ccccn3)cc2n1 100744427 JBSWCKRCRCVAGM-UHFFFAOYSA-N 403.398 2.085 0 40 HEAB COC[C@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1NCCc1ccc(OC)cc1 217532347 VIXDPAIUSPASMC-AWEZNQCLSA-N 422.503 2.361 0 40 HEAB COC(=O)c1ccc(C)c(S(=O)(=O)NCc2nc(-c3ccc(OC)cc3)no2)c1 223911437 OYZYBKMDIKUMCP-UHFFFAOYSA-N 417.443 2.319 0 40 HEAB COc1ccc(S(=O)(=O)NCCOc2ccc(C)cc2)cc1N1C(=O)CCC1=O 224936824 LZKQYSXTLFSPMC-UHFFFAOYSA-N 418.471 2.014 0 40 HEAB CCC(=O)N1CCc2cc(S(=O)(=O)NCCOc3cccc(OC)c3)ccc21 225154584 CMUQOKBUYVZMHJ-UHFFFAOYSA-N 404.488 2.352 0 40 HEAB C[C@@H]1CCCC[C@@H]1NC(=O)CN1CC[C@]2(CCC1=O)CNC(=O)c1ccccc1O2 247975229 CHJUGOYPIGRTHR-WLENULPWSA-N 413.518 2.255 0 40 HEAB Cc1nn(C)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)CC1 248097306 DEEUXOJPJHTTDQ-KCMWZYNZSA-N 408.568 2.070 0 40 HEAB Cc1cc(C)n(CC(=O)NC[C@H]2CC[C@H](c3nc(C)ncc3C(=O)N(C)C)CC2)n1 257231307 GGCSTTWSZVWQRP-IYARVYRRSA-N 412.538 2.390 0 40 HEAB CNC(=O)Cc1c(C)nc([C@H]2CCCN(C(=O)Cc3cccc(OC)c3)C2)nc1C 257231350 GGHCBYBIMCVYNM-SFHVURJKSA-N 410.518 2.339 0 40 HEAB O=C(C[C@H]1CN(C(=O)c2ccccn2)CC[C@@H]1Oc1ccccc1)N1CCOCC1 257241990 IAOCEMZHOSGXGR-RXVVDRJESA-N 409.486 2.240 0 40 HEAB Cc1nonc1NC(=O)CN1CCC[C@@H]1c1csc(NC(=O)c2ccccc2)n1 585270794 AOMMYAYNZPJPGC-OAHLLOKOSA-N 412.475 2.862 0 40 HEAB Cn1nc(C2CCOCC2)cc1C(=O)N[C@@](C)(C(N)=O)c1cccc(C(F)(F)F)c1 1517101436 QFTCILTUJDRTFN-LJQANCHMSA-N 424.423 2.463 0 40 HEAB COc1ccc(C(=O)N2C[C@H]3CN(c4nc(C)nc5c4CCC5)C[C@@H]3C2)c(OC)c1 1888897535 OYTDROALYIVKFP-HZPDHXFCSA-N 408.502 2.499 0 40 HEAB CO[C@H]1CN(C(=O)c2ccc(F)cc2)CCCCc2ccccc2OC[C@@H](O)[C@H]1O 2037971341 QCEFNKHIEKQBII-BAGYTPMASA-N 417.477 2.420 0 40 HEAB O=C1C[C@@H](CN2C(=O)NC3(CCSCC3)C2=O)CN1Cc1cc(F)cc(F)c1 2298048806 ILPLNXASRREQEI-CYBMUJFWSA-N 409.458 2.131 0 40 HEAB Cc1cc(C)nc(NC2=NC(=O)C[C@H](C(=O)O)N2CCc2c[nH]c3ccccc23)n1 1311572 HETGDFGOWMPMCK-QGZVFWFLSA-N 406.446 2.271 0 40 HEAB biogenic Nc1nc(SCC(=O)Nc2ccc(F)cc2F)[nH]c(=O)c1NC(=O)c1ccco1 2712510 WAUXLEMXPDMPGN-UHFFFAOYSA-N 421.385 2.206 0 40 HEAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccn(CC)n3)c(=O)n2[C@H]1c1ccccc1 2787585 RESDYBIKDJUNCW-UMEYKSNOSA-N 422.510 2.015 0 40 HEAB Cc1c(C(=O)N2CCN(c3ncccn3)CC2)sc2nc3n(c(=O)c12)CCCCC3 3007413 VCQDPTGYMKONCX-UHFFFAOYSA-N 424.530 2.245 0 40 HEAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1ccc(F)c(F)c1F 3343425 ZIRWCRFYYUQNHC-IBGZPJMESA-N 405.332 2.272 0 40 HEAB COc1ccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)cc1 4156557 QWZASYGGEXFFEY-DOKOSKEHSA-N 413.470 2.477 0 40 HEAB Nc1nc(SCC(=O)Nc2cccc(F)c2)[nH]c(=O)c1NC(=O)c1ccccc1 5078254 NMTRLSCRVNWLDE-UHFFFAOYSA-N 413.434 2.474 0 40 HEAB Cc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)s1 6649034 VFVPYWDMVHJNIW-UHFFFAOYSA-N 406.942 2.481 0 40 HEAB CCOc1ccc(OCCNS(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)cc1 7704321 VPEBEPURIATBFE-UHFFFAOYSA-N 408.476 2.410 0 40 HEAB CCOc1ccnc2c1c(=O)n(CC(=O)Nc1ccccc1C(F)(F)F)c(=O)n2C 9571873 LRZQKINEMOXMEP-UHFFFAOYSA-N 422.363 2.151 0 40 HEAB COc1ccc(-c2nnc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)o2)c(OC)c1 10252804 UKCOKDSGRWBZNY-UHFFFAOYSA-N 417.443 2.339 0 40 HEAB CCOc1ccc(S(=O)(=O)NCCNc2ccc(Nc3cccnc3)nn2)cc1 11796868 XQEQFGFZOBWLGV-UHFFFAOYSA-N 414.491 2.404 0 40 HEAB Cc1cc(C)n(CCNC(=O)CN2CC[C@@]3(CCC2=O)CC(=O)c2ccccc2O3)n1 12086343 YHKOHWLGRUZEIN-QHCPKHFHSA-N 424.501 2.033 0 40 HEAB Cc1cc(=O)[nH]c(NC2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)n1 12113711 FTNYWTSPSAQBHI-UHFFFAOYSA-N 416.425 2.362 0 40 HEAB Cn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1Sc1ccccc1)c(=O)n2C 12506714 KYWUBLADRJYSCQ-UHFFFAOYSA-N 421.482 2.224 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1C 12600470 GELIKYGERJJKJV-UHFFFAOYSA-N 419.503 2.416 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC3CCCCCC3)CC2)c(C)c1 12860548 YZGIXQOSLPLWOA-UHFFFAOYSA-N 407.580 2.449 0 40 HEAB COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccco4)C[C@]34C=C[C@H]2O4)c(OC)c1 12893507 NXAYTYPSBKIVNE-ITBLURSFSA-N 410.426 2.218 0 40 HEAB CNS(=O)(=O)c1cc(/C=C/C(=O)N(C)Cc2ccc(OC)c(F)c2)ccc1OC 12936158 XOKNEEVQJOMHHE-JXMROGBWSA-N 422.478 2.423 0 40 HEAB Cc1cccc(C)c1NC(=O)CNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 13020918 SRJDFAVMIBEDNU-UHFFFAOYSA-N 415.515 2.456 0 40 HEAB O=C(CNC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)NC1CCCCCC1 13236068 BPXMPFOKXOSKRA-GOSISDBHSA-N 400.479 2.302 0 40 HEAB CCCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)O)ccc1Cl 13249903 PTLNEOUXFFDDOB-GFCCVEGCSA-N 409.913 2.016 0 40 HEAB CC(=O)Nc1ccc(NS(=O)(=O)c2ccn(S(=O)(=O)c3ccccc3)c2)cc1 13585768 BFQXKRBKCZUKAR-UHFFFAOYSA-N 419.484 2.484 0 40 HEAB COc1cc(NC(=O)Cn2nc(C(=O)Nc3ccc(C)cc3)ccc2=O)cc(OC)c1 15884327 PHCSRQIUWIKCQN-UHFFFAOYSA-N 422.441 2.460 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H](C)c3ccc(F)cc3)CC2)cc1 16517606 QBBFYEDFEOWZBN-KRWDZBQOSA-N 419.522 2.318 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)CCc2ccccc2)cc1OC 16576306 FDLNOMFZCHIDEN-INIZCTEOSA-N 420.531 2.462 0 40 HEAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2nnn(CC(C)C)n2)c(F)c1F 17083363 PITOWLIOMXIRHI-UHFFFAOYSA-N 406.365 2.021 0 40 HEAB COc1cc(OC)c(OC)cc1CNC(=O)[C@@H](C)N1C(=O)c2ccc(C)cc2C1=O 18707077 JZMDABVSWYMANL-CYBMUJFWSA-N 412.442 2.322 0 40 HEAB CN(C)c1ncc2c(=O)[nH]c(C3CCN(C(=O)CCc4cccnc4)CC3)cc2n1 19585713 NTRKEOUKBZDOTK-UHFFFAOYSA-N 406.490 2.118 0 40 HEAB CN(Cc1nc(-c2cccnc2OC2CCCCC2)no1)[C@H]1CCS(=O)(=O)C1 19586620 JWHMRZGAFVZWRB-AWEZNQCLSA-N 406.508 2.462 0 40 HEAB CCN(CC)S(=O)(=O)N1CCC(c2ccc(C(=O)NC3CCCC3)c(N)n2)CC1 19766823 FIJLYOOGCXYIPN-UHFFFAOYSA-N 423.583 2.102 0 40 HEAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)NCCCn1ccnc1 19869121 JULXEHPPNFASSX-UHFFFAOYSA-N 414.462 2.404 0 40 HEAB C[C@@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1cnc2ccccc2c1=O 20412023 WNPDGSCWXIANEY-INIZCTEOSA-N 420.469 2.031 0 40 HEAB O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2ccccc2)CC1 20616802 JQJPSMLZVRAIHA-UHFFFAOYSA-N 406.486 2.209 0 40 HEAB CC(=O)NCCNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C(C)(C)C)C3 21882638 LBZZEBBZEWOBIR-ZDUSSCGKSA-N 418.563 2.321 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3nccs3)CC2=O)cc1 23120100 VOQGMZBBLCJWCI-ZDUSSCGKSA-N 422.532 2.165 0 40 HEAB Cc1ccc(S(N)(=O)=O)cc1C(=O)O[C@@H](C)C(=O)N[C@H]1CCCc2ccccc21 24487299 RKDMRIDZSBMIOO-LIRRHRJNSA-N 416.499 2.382 0 40 HEAB COc1cccc(-n2c(=O)c3ccccc3n3c(SC[C@H]4CNC(=O)O4)nnc23)c1 24752894 FUXPFPZXLPITQA-CQSZACIVSA-N 423.454 2.243 0 40 HEAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(CC(=O)N2CCC[C@H](C)C2)CC1 24972504 SKKKYMAONHVPOV-JXFKEZNVSA-N 407.942 2.430 0 40 HEAB COc1ccc(NC(=O)c2ccc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)cc1 32091546 ZOOSHCBCMXYVMD-MRXNPFEDSA-N 403.460 2.256 0 40 HEAB COc1ccccc1/C=C1/SC(=O)N(CC(=O)NCCCn2ccnc2)C1=O 33542402 CHBNQJOODLFUPK-LFIBNONCSA-N 400.460 2.135 0 40 HEAB CCOc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-] 33850005 XGDUSNALKRYHAY-JYRVWZFOSA-N 415.358 2.466 0 40 HEAB Cc1ccc(-n2cnnn2)cc1NC(=O)N[C@H](CN1CCCC1=O)c1ccccc1 40120592 KXSIFTSGIKVCOF-LJQANCHMSA-N 405.462 2.456 0 40 HEAB COc1ccc(-c2nc(C)c(C(=O)N[C@]3(C)CCS(=O)(=O)C3)s2)cc1OC 51530220 LZXYYQGLAUNGRS-GOSISDBHSA-N 410.517 2.443 0 40 HEAB COC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(OC)cc3)c2C)cc1 67322718 BMINAIUEJCFOTD-UHFFFAOYSA-N 423.429 2.273 0 40 HEAB CC(C)N1CCc2c(nc3cc([C@@H]4CCCCN4C(=O)[C@@H]4CCCO4)nn3c2O)C1 100234077 SYPXEONJZDDMNS-OALUTQOASA-N 413.522 2.434 0 40 HEAB COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccccc3)C2=O)cc1Cl 101168762 XZGQDOCVWOBSFK-SJORKVTESA-N 413.821 2.281 0 40 HEAB C[C@H](C(=O)OCC(=O)Nc1cccc2c1N=S=N2)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 103060243 HSRQJLOJMAHVSW-WOPDTQHZSA-N 416.459 2.458 0 40 HEAB CCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 223053050 FHRYTUJCKLTZQO-QHCPKHFHSA-N 423.557 2.485 0 40 HEAB Cc1nc(NS(C)(=O)=O)sc1C(=O)Nc1ccc(CC(=O)N2CCCC2)cc1 225876332 SQWZFVRHOJFPIM-UHFFFAOYSA-N 422.532 2.240 0 40 HEAB CN1CCN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)[C@H](c2ccccc2)C1 247965634 HXVKSZUKOLCVNJ-ICSRJNTNSA-N 421.497 2.326 0 40 HEAB O=C(c1ccc(Br)o1)N1C[C@]2(F)CN(c3ccccn3)C(=O)[C@]2(F)C1 306134555 NROZGOVMQYJPON-JKSUJKDBSA-N 412.190 2.356 0 40 HEAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCO)c1ccc(C)c(C)c1 409388474 JQFCGJLHAOKMDY-UHFFFAOYSA-N 420.531 2.314 0 40 HEAB COc1ccc(F)cc1C(=O)N1CCN([C@H](C(N)=O)c2ccc(Cl)cc2)CC1 508232116 KBPZAVCHKDRIMI-SFHVURJKSA-N 405.857 2.472 0 40 HEAB O=C(NCc1ccccc1OC(F)(F)F)C1CN(c2cc(-n3cccn3)ncn2)C1 575609890 RQAMQSIPHOGCAM-UHFFFAOYSA-N 418.379 2.314 0 40 HEAB CCC[C@@H](C)N1C[C@H]2C(=O)NC3(CCN(S(=O)(=O)c4ccc(C)cc4)CC3)[C@H]2C1 585106205 DOSUUSAKNNGWNS-RLLQIKCJSA-N 419.591 2.385 0 40 HEAB O=C1CN(C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)C(=O)N1C1CC1 618255711 HZZKMVSEUWDATD-UHFFFAOYSA-N 415.874 2.059 0 40 HEAB Cc1nc(CN2CCCN(c3ccc4nnc(-c5cccc(F)c5)n4n3)CC2)no1 1775972575 LLNYJPZCRNHLAG-UHFFFAOYSA-N 408.441 2.334 0 40 HEAB O=S(=O)(N1CCCC1)N1CC[C@H](COc2ccc(-c3cccc(F)c3)nn2)C1 1888906232 NRTPEXXOFJJCQB-HNNXBMFYSA-N 406.483 2.324 0 40 HEAB C[C@H]1OC2(C[C@@H]3CC[C@H](C2)N3S(=O)(=O)c2ccc(F)c(Cl)c2)CN(C)C1=O 1888941908 VBFSPUZGSGTEKU-KYBDBFLBSA-N 416.902 2.411 0 40 HEAB Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)c1ccccc1)n2Cc1ccccc1 627344 ATZFYVMMZXZZKV-UHFFFAOYSA-N 406.467 2.447 0 40 HEAB O=C1N(Cc2ccccc2)C(O)=N[C@@]1(NS(=O)(=O)c1ccccc1)C(F)(F)F 2504110 IWAZHSCCNMZPPE-INIZCTEOSA-N 413.377 2.180 0 40 HEAB COC(=O)c1cc(I)cc(I)c1O 4015643 GNPLRLCRSBLCKZ-UHFFFAOYSA-N 403.941 2.388 0 40 HEAB COc1ccc(C2=NN3C(=NC(C)=C(C(N)=O)[C@@H]3c3ccc(OC)c(OC)c3)N2)cc1 4279773 KOCDMLSSQYIGEP-IBGZPJMESA-N 421.457 2.149 0 40 HEAB CN(C)CCCNC(=O)C(=O)NC[C@H](c1cccs1)N1CCc2ccccc21 4305647 ILAGISOMWLFICY-GOSISDBHSA-N 400.548 2.036 0 40 HEAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H]3CCCO3)CC2)cc1C 4502492 QHOLNNHYHOCMDQ-QGZVFWFLSA-N 410.536 2.090 0 40 HEAB COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(F)cc4)nc32)c(OC)c1 5143598 JDQZJPLZTAEXSG-UHFFFAOYSA-N 409.377 2.031 0 40 HEAB C[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 7538405 FMQYAJGAZCNKLA-CJNGLKHVSA-N 420.560 2.271 0 40 HEAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2cccn2C)C1=O 7856731 XKSHWGCWLPXFFS-GCJKJVERSA-N 409.490 2.051 0 40 HEAB CCC(=O)Nc1ccc(C(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 8667305 OIEYFMBTUFOMTI-UHFFFAOYSA-N 408.410 2.447 0 40 HEAB Cc1ccc(C)c(S(=O)(=O)NC[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)c1 9037635 YORGXNUVOHJKTA-OAHLLOKOSA-N 402.472 2.364 0 40 HEAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(O)cc3)C2)cc1 9183810 HJGGOCMIVVSHIT-HNNXBMFYSA-N 417.487 2.390 0 40 HEAB COc1ccc(S(=O)(=O)NCCn2nc(-c3ccc(F)cc3)ccc2=O)cc1 9661039 NZIHLQQPYZQWJG-UHFFFAOYSA-N 403.435 2.037 0 40 HEAB COc1ccc(-c2nnc(NC(=O)[C@H](C)Sc3nncn3C)s2)c(OC)c1 11852408 MCCIBMGYOMXKTM-VIFPVBQESA-N 406.493 2.470 0 40 HEAB O=C(c1ccccc1F)N1CC=CC[C@@]2(C(=O)N[C@H]3CCS(=O)(=O)C3)CCC[C@@H]12 12183483 IBVBPUUYMNXJBO-RRMPHLOHSA-N 420.506 2.070 0 40 HEAB CNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)s2)C1 12763396 YVNYBFDORWGZKG-CQSZACIVSA-N 421.544 2.456 0 40 HEAB CCOC(=O)c1ccc(OC[C@H](O)CN(C)CC(=O)Nc2ccc(C)cc2)cc1 12800174 DNNRYGRXTOKOSJ-LJQANCHMSA-N 400.475 2.482 0 40 HEAB CC(C)(C)c1noc(CN2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)n1 12932644 PKEMTPGYTRJGKU-UHFFFAOYSA-N 400.451 2.152 0 40 HEAB COc1ccc(C(=O)NCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1OC 12993501 SBCTZDHUKXQCIW-ZDUSSCGKSA-N 400.431 2.082 0 40 HEAB CCOC(=O)Cn1cc2c(c1-c1ccc(Br)cc1)c(=O)n(C)c(=O)n2C 13495626 OSFCXNRBYLOYLV-UHFFFAOYSA-N 420.263 2.031 0 40 HEAB O=c1[nH]c2ccccc2n1C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 14198112 MBTPGMTUAZLFDF-UHFFFAOYSA-N 415.471 2.127 0 40 HEAB C[C@H](Sc1nnc(NC[C@H]2CCCO2)s1)C(=O)Nc1ccc(C(N)=O)cc1 14246192 VURBNIVXALZCEE-GXFFZTMASA-N 407.521 2.347 0 40 HEAB O=C(CSc1nnc2ccc(-c3ccncc3)nn12)NCc1ccc2c(c1)OCO2 15881743 FITQYGWRQJKABG-UHFFFAOYSA-N 420.454 2.324 0 40 HEAB COC(=O)Cn1/c(=N/C(=O)COc2ccccc2)sc2cc(NC(C)=O)ccc21 16890504 ZTKCHKWTHQBJMR-XDOYNYLZSA-N 413.455 2.341 0 40 HEAB O=C(CCn1cccn1)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(C2CCCCC2)C3)C1 19406080 AZJGONYILZASJX-QGZVFWFLSA-N 424.549 2.063 0 40 HEAB CC(C)NC(=O)[C@@H]1C[C@H](C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(C)C1 19449770 RBTNXVRBVQECEK-VQIMIIECSA-N 411.543 2.071 0 40 HEAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CCC[C@@H](COc3ccccc3F)C2)C1=O 19460004 UMGPTTRREBOKMN-SZNDQCEHSA-N 403.454 2.164 0 40 HEAB COc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)c3cc(C)sc3C)CC2)cc1 19567878 OIQNRXPEWBOVFV-LJQANCHMSA-N 410.561 2.413 0 40 HEAB CCS(=O)(=O)N(C)Cc1nc(C)c2c(n1)N(CCc1ccccc1)C(=O)CC2 19698613 PEPLENSTUVMUCM-UHFFFAOYSA-N 402.520 2.088 0 40 HEAB CCc1noc(C)c1C(=O)N1CCC[C@H]1c1ccc(C(=O)N2CCN(C)CC2)cn1 19708746 QMPIMQGAOVOMJX-IBGZPJMESA-N 411.506 2.305 0 40 HEAB Cc1csc(NC(=O)CSc2nnc(CN3CCOCC3)n2CC(C)C)n1 19852557 VCSPNVNBNIANPD-UHFFFAOYSA-N 410.569 2.262 0 40 HEAB COc1ccc([C@H](CNC[C@H](O)COc2ccc(C)cc2)N2CCOCC2)cc1 22026897 OXBVTFZPCZPEAI-REWPJTCUSA-N 400.519 2.406 0 40 HEAB C[C@@H]1C(=O)N(CC(=O)N(C)C[C@H]2COc3ccccc3O2)C(=O)N1c1ccccc1 22613831 ZXZITXMKVGCROC-WBVHZDCISA-N 409.442 2.142 0 40 HEAB COc1cccc([C@H](CNS(=O)(=O)CCc2ccccc2)N2CCOCC2)c1 23108032 SYTIEYSMBFQCGB-NRFANRHFSA-N 404.532 2.231 0 40 HEAB O=C(c1ccc(F)cc1F)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1 23134586 AIUWGCFOCGKYPW-UHFFFAOYSA-N 402.380 2.038 0 40 HEAB COC(=O)C[C@H](NC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)c1cccs1 25086644 XIUHSFCJEHCSIN-HNNXBMFYSA-N 408.501 2.223 0 40 HEAB CS(=O)(=O)c1ccc(C(=O)N2CCC(NC(=O)c3ccc(F)cc3)CC2)cc1 25211923 NCCPKYSTEFITLX-UHFFFAOYSA-N 404.463 2.264 0 40 HEAB O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cccc(OCC(=O)N2CCCC2)c1 27444201 NVJKJCFRKSZWSX-UHFFFAOYSA-N 420.469 2.496 0 40 HEAB CCn1c(=O)[nH]c(=O)c2cc(C(=O)Nc3cc(OC)c(Cl)cc3OC)cnc21 29111193 AFFNXNIMUDGKLD-UHFFFAOYSA-N 404.810 2.028 0 40 HEAB NC(=O)CN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccc(F)cc2F)c2ccccc21 32104834 JCJZIIFSAZXJDC-OAQYLSRUSA-N 423.379 2.260 0 40 HEAB COc1cc(Cn2cccc3c(=O)n(Cc4ccncc4)c(=O)nc2-3)cc(OC)c1 32641550 MTGWHQXLBCMLOP-UHFFFAOYSA-N 404.426 2.019 0 40 HEAB COc1cc(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)cc(OC)c1OC 36329943 CCSOMQJHDAHGOK-UHFFFAOYSA-N 412.446 2.019 0 40 HEAB CCOC(=O)Cc1csc(NC(=O)c2c(-n3cnnn3)sc3c2CCC3)n1 36359206 JLVDUIIYIHAAGD-UHFFFAOYSA-N 404.477 2.027 0 40 HEAB Cc1ccc(NC(=O)C(=O)NC[C@@H]2COC3(CCCCC3)O2)cc1N1CCCC1=O 49504267 AHMWBBISWKMLNQ-QGZVFWFLSA-N 415.490 2.252 0 40 HEAB CC(=O)Nc1nc(CS(=O)(=O)Cc2ccc(C(=O)N3CCCC3)cc2)cs1 58157748 NIEHGRCZMAJCEZ-UHFFFAOYSA-N 407.517 2.453 0 40 HEAB O=S(=O)(NC[C@](O)(c1ccccc1)C(F)(F)F)c1ccc2c(c1)OCCO2 70636483 QBMYBAFVPCOPNH-INIZCTEOSA-N 403.378 2.186 0 40 HEAB Cn1cc2c(n1)[C@H](C(=O)NCCc1ccc(F)cc1)CN(C(=O)c1ccncc1)C2 72348365 UJDUQSHEUSIPQO-LJQANCHMSA-N 407.449 2.053 0 40 HEAB CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccc(OC)c(OC)c1 84792581 HIQAPKLZEPLYPJ-OAHLLOKOSA-N 422.478 2.328 0 40 HEAB COc1cccc(C[C@@H](C(=O)NCc2ccc3c(n2)CCCC3=O)n2nnnc2C)c1 95467852 WZRUYINWVTYCIS-FQEVSTJZSA-N 420.473 2.004 0 40 HEAB Cc1occc1C(=O)N1CCC2(CC1)O[C@@H](C(=O)NCC(C)C)Cn1ccnc12 96036787 BRRLHBPWQCYMGN-QGZVFWFLSA-N 400.479 2.087 0 40 HEAB CN(C)S(=O)(=O)N1CCC2(CC1)CN(Cc1cccnc1)Cc1ccccc12 96242504 JGEFFTXUIQKFPJ-UHFFFAOYSA-N 400.548 2.237 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCCn3nnc(CN4CCCCC4)c3C2)cc1F 96259604 HKTFQDBCKGRNOI-UHFFFAOYSA-N 407.515 2.306 0 40 HEAB COc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1 223298387 HDRYUMUETOXAAT-UHFFFAOYSA-N 404.473 2.278 0 40 HEAB Cc1ccc(OC[C@H](C)NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)cc1C 225212428 PENSGMKEEOJCAY-ZDUSSCGKSA-N 412.537 2.495 0 40 HEAB C[C@@H](C(=O)NCCCN1CCCCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225860772 PJVUVVOWPDZZEV-AWEZNQCLSA-N 403.495 2.112 0 40 HEAB COc1ccc(CCNC(=O)[C@H]2[C@H]3C=C[C@@]4(CN(C5CCCC5)C(=O)[C@H]24)O3)cc1C 248079146 IIHDWKBVIZJTSH-XBJMDHIQSA-N 410.514 2.387 0 40 HEAB CCCc1nc2ccccc2n1CC(=O)N1C[C@@H](O)[C@@H](Cc2cn3ccnc3cn2)C1 257225461 FGHGFNPYBLOFGB-OXJNMPFZSA-N 418.501 2.094 0 40 HEAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](C)COc1ccccc1 260816689 ZDKMJQLHYIHVJV-CVEARBPZSA-N 406.504 2.433 0 40 HEAB COCCN1C[C@@]2(CCN(Cc3cccc(F)c3)C2)Oc2ccccc2S1(=O)=O 306140387 URUOGTBIXKUCGG-NRFANRHFSA-N 420.506 2.500 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H](O)c1ccc(-c2ccsc2)o1 390830156 JDWCZBXPQYHTLY-CQSZACIVSA-N 414.439 2.203 0 40 HEAB C[C@@H]1CN(C(=O)c2c[nH]nc2[C@@H]2CCN(C(=O)Cc3ccc(F)cc3)C2)C[C@@H](C)O1 409412805 JDFHYXHPLZVVHQ-BFYDXBDKSA-N 414.481 2.357 0 40 HEAB COC(=O)c1ccc(OC)c(S(=O)(=O)NCc2nccnc2-c2ccsc2)c1 575619036 LJYJAVPUHSYUPT-UHFFFAOYSA-N 419.484 2.479 0 40 HEAB CN(C)c1ccc(CC(=O)N2CCC3(CC2)CO[C@@H](CN2CCC[C@H](O)C2)C3)cc1 585104576 QNZZBFPVQGNVDE-FCHUYYIVSA-N 415.578 2.150 0 40 HEAB CC[C@H]1Oc2ccc(S(=O)(=O)NC(=O)c3cnc4ccccc4c3)cc2NC1=O 585281942 UXUDZWPDLBGJIB-QGZVFWFLSA-N 411.439 2.463 0 40 HEAB CCOC(=O)N1CCC(N2CCOC[C@](O)(COc3ccc(F)c(F)c3)C2)CC1 585282496 LCRNGHXDVZJCPT-FQEVSTJZSA-N 414.449 2.028 0 40 HEAB CC(C)c1ccnc(N2CCN(C(=O)[C@@H]3CCS(=O)(=O)c4ccccc43)CC2)n1 671219329 KWYYLDFZRXNOPB-QGZVFWFLSA-N 414.531 2.210 0 40 HEAB O=S(=O)(NCC1(N2CCSCC2)CCOCC1)c1ccc(F)c(Cl)c1 1888921970 HWTJFURWPKJCHL-UHFFFAOYSA-N 408.948 2.355 0 40 HEAB COc1ccc(CN2CCO[C@]3(COCC(=O)N(c4ccccc4)C3)C2)cc1F 2037983680 CDGFJZVEBDVKLE-JOCHJYFZSA-N 400.450 2.469 0 40 HEAB CC(=O)c1cc(C(=O)N2CCC3(CC2)CC(=O)N(Cc2csc(C)n2)C3)n[nH]1 2055795929 UYQVPACMFOGXCO-UHFFFAOYSA-N 401.492 2.032 0 40 HEAB Cc1cc(C)n(-c2cc(N3C[C@H]4CN(S(=O)(=O)c5ccccc5)C[C@@H]4C3)ncn2)n1 2086896863 QRDKKMATGOTBDP-ROUUACIJSA-N 424.530 2.036 0 40 HEAB Cn1nc(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc2c1=O 3368511 AQJWCYVIXAIOGV-UHFFFAOYSA-N 403.341 2.330 0 40 HEAB O=C1[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(F)cc1 4751418 CGMVJJVYKAKVQY-BZDHPDOMSA-N 409.392 2.396 0 40 HEAB O=C(COC(=O)Cn1cnc2ccccc2c1=O)NCC12CC3CC(CC(C3)C1)C2 4935114 KIAGOQTZBLEXDN-UHFFFAOYSA-N 409.486 2.272 0 40 HEAB Cn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1C(F)(F)F 7197938 ASUPFSJCGUWHRF-UHFFFAOYSA-N 405.427 2.214 0 40 HEAB O=C(Nc1ccccc1C(=O)OCC(=O)N1CCNC1=O)c1ccc(Cl)cc1 7441991 ZGZRYTODOQUMPC-UHFFFAOYSA-N 401.806 2.301 0 40 HEAB O=C(CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1 8449470 LHXBCIVMLYMHNC-OGRXGRENSA-N 420.259 2.206 0 40 HEAB COc1ccc(NC(=O)[C@H](NC(C)=O)C(=O)OCC(=O)c2ccc(Cl)cc2)cc1 8888489 FKVJPMJOAYXYEQ-SFHVURJKSA-N 418.833 2.218 0 40 HEAB CN1CCN2c3ccccc3C[C@]3(C(=O)NC(=O)N(c4ccccc4Cl)C3=O)[C@@H]2C1 9128732 HJSFJQDWUUWQDX-PGRDOPGGSA-N 424.888 2.286 0 40 HEAB C[C@@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1 9787542 QIDUIEJJAWNWRW-CQSZACIVSA-N 415.471 2.076 0 40 HEAB COc1cccc(CNC(=O)c2cn(C)c3c(=O)n(Cc4ccccc4)c(=O)[nH]c23)c1 9821478 UXEVPDDLIACSFR-UHFFFAOYSA-N 418.453 2.015 0 40 HEAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)CC)c3ccccc3O2)cc1 10009096 WRTAFUZNAKTFIM-SFHVURJKSA-N 418.471 2.419 0 40 HEAB C[C@H]1CN(C(=O)[C@H](C)N2CC3(CCN(C)CC3)Oc3ccccc3C2=O)C[C@@H](C)O1 12142626 KFJKUXDNCVRZDS-KSZLIROESA-N 415.534 2.010 0 40 HEAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1c(F)cccc1F 12538435 SXGKWMLRUIPLGU-GOSISDBHSA-N 417.412 2.030 0 40 HEAB CCOc1cc2c(cc1CNC(=O)c1ccc(S(=O)(=O)NC)cc1)O[C@@H](C)C2 12977255 GKJPBWBIWYLPTJ-ZDUSSCGKSA-N 404.488 2.247 0 40 HEAB C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)NCCn1nc(-c2cccs2)ccc1=O 13605357 ZKWYAYTXAWXQEG-CYBMUJFWSA-N 413.455 2.284 0 40 HEAB CC(C)N1C(=O)[C@](CC(=O)N2CCOCC2)(NC(=O)c2ccccc2)c2ccccc21 13626326 MHFHYNJEZQBJJU-XMMPIXPASA-N 421.497 2.316 0 40 HEAB COc1ccc2c(ccn2CCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1 13688224 KTNNMXHVQDXNCU-UHFFFAOYSA-N 401.488 2.046 0 40 HEAB CCN1CC[C@@]2(CCC1=O)C[C@@H](NC(=O)CCCn1cncn1)c1ccccc1O2 19527073 COUUPZGLGKUFFW-GCJKJVERSA-N 411.506 2.470 0 40 HEAB COc1ccccc1N1CCN(Cc2cnc(N3CCOCC3)s2)[C@H](C)C1=O 19715695 MBDBBZQVASPTFA-OAHLLOKOSA-N 402.520 2.226 0 40 HEAB CCOC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@@H]21 20150420 DGAIGWIEGQQYBQ-UECWXEIQSA-N 422.481 2.121 0 40 HEAB CCOc1ccccc1CCCNC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1 20456484 AEVDQXAEQLWSLV-HXUWFJFHSA-N 418.515 2.361 0 40 HEAB COc1cccc(N2C[C@H](C(=O)NCCNC(=O)c3cccc4[nH]ccc34)CC2=O)c1 20730181 GJOYIZSNBJYUEH-OAHLLOKOSA-N 420.469 2.076 0 40 HEAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccccc1 20769118 YKIQJIKRXMMAIM-UHFFFAOYSA-N 401.488 2.116 0 40 HEAB O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 22647635 JQKGVRLVVLYYEC-UHFFFAOYSA-N 414.462 2.158 0 40 HEAB CCc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(F)cc2)N2CCN(C)CC2)cc1 22796092 NJPJMZQJTUEDBM-OAQYLSRUSA-N 412.509 2.432 0 40 HEAB CC(=O)Nc1nc(CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cs1 25409088 YINRQGZKEYJZJX-UHFFFAOYSA-N 414.940 2.261 0 40 HEAB COc1cccc([C@H](NC(=O)Cc2n[nH]c(=O)c3ccccc23)c2nccn2C)c1 29091530 DYRRRJNNFNUFDA-FQEVSTJZSA-N 403.442 2.114 0 40 HEAB NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O 32088901 YGUBFAWPPZARGU-QGZVFWFLSA-N 408.458 2.326 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(C(=O)[C@@H]3CCCO3)CC2)c(Br)c1 35413528 QUWFFTHBXFMXSN-INIZCTEOSA-N 410.312 2.019 0 40 HEAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)N2C[C@@H](C)O[C@H](C)C2)ccc1C 36329876 JVUCHMAVBRTZSM-ZACQAIPSSA-N 411.568 2.462 0 40 HEAB COc1ccc(CCN2C(=O)[C@@H](CCC(=O)Nc3nccs3)N=C2O)cc1OC 36579991 GFKWXQSODHZQTJ-CYBMUJFWSA-N 418.475 2.247 0 40 HEAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 39477093 GHFZVAHAYXGOEO-UHFFFAOYSA-N 424.409 2.312 0 40 HEAB CS(=O)(=O)N1CCC(C(=O)NCc2cccnc2Oc2cccc(F)c2)CC1 40094270 IAKFRPRHBGMSOJ-UHFFFAOYSA-N 407.467 2.301 0 40 HEAB O=S1(=O)C[C@H](NCc2ccc(F)cc2)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1 55408400 BNWYJXGPQAUXBR-IRXDYDNUSA-N 417.911 2.208 0 40 HEAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CCN3CCN(c4ccccn4)CC3)c2)n1 72294503 SOMQQEZMSUNMSX-UHFFFAOYSA-N 418.501 2.291 0 40 HEAB COc1ccccc1-c1ccc(=O)n(CN2CCn3c(nnc3C(F)(F)F)C2)n1 79478816 ISAUYZPYZIQOHG-UHFFFAOYSA-N 406.368 2.003 0 40 HEAB CS(=O)(=O)Cc1noc(NS(=O)(=O)c2csc3ccc(Cl)cc23)n1 95466315 KJRMHXYLXQOBGC-UHFFFAOYSA-N 407.882 2.283 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)NC[C@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)c1C 95981034 HDMWJFJLDDPSMZ-OALUTQOASA-N 408.502 2.163 0 40 HEAB COc1ccccc1N1CCN(C(=O)[C@H]2CC(=O)N(c3n[nH]c4ccccc34)C2)CC1 96344273 ZUOIGKYBAMCWGM-INIZCTEOSA-N 419.485 2.273 0 40 HEAB CNC(=O)CS(=O)(=O)C1CCN(C(=O)c2ccc(-c3ccsc3)cc2)CC1 96377033 ZDGXAZNTQORCRJ-UHFFFAOYSA-N 406.529 2.181 0 40 HEAB CCOc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cccc(F)c4)[C@@H]3C2=O)cc1 101174412 IGPGRHVPHDSXCR-ROUUACIJSA-N 411.393 2.156 0 40 HEAB Cc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@@H]32)cc1F 101388874 IOYFDTFIIJHGHW-DLBZAZTESA-N 417.347 2.344 0 40 HEAB O=C(CN1C[C@H](O)[C@@H](N2CCCC2)C1)N(CCc1ccccc1)Cc1cccs1 106922367 CHJKWUIGTDHSGX-VXKWHMMOSA-N 413.587 2.460 0 40 HEAB Cn1nc(C(=O)N2CCC(N3CCC(Oc4ccccc4F)CC3)CC2)ccc1=O 217381105 JRXIXPVLCNMDKM-UHFFFAOYSA-N 414.481 2.067 0 40 HEAB CC(C)(Cc1ccccc1)NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225565966 WJPMYQRPMWVPNT-UHFFFAOYSA-N 402.516 2.459 0 40 HEAB COc1cc(C)n(CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c(=O)c1 238930815 VBCYQKBJQVBZID-UHFFFAOYSA-N 406.382 2.042 0 40 HEAB Cc1cc(-c2cccc(C(=O)O)c2)nc([C@@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 257271683 MZIWHIOILAWSRB-MRXNPFEDSA-N 404.492 2.136 0 40 HEAB Cc1ccc(O[C@H](C)C(=O)N2CCN(C(=O)[C@H]3CCc4n[nH]cc4C3)CC2)c(C)c1 535289798 ULWJBFORJYGEQP-MSOLQXFVSA-N 410.518 2.270 0 40 HEAB Cc1ccc(CNC(=O)C2CCN(C(=O)[C@@H](c3cncn3C)N(C)C)CC2)cc1F 538312784 JBFDGASJPSCSOT-HXUWFJFHSA-N 415.513 2.025 0 40 HEAB C[C@@H](NC(=O)N1CCC[C@@H](c2n[nH]cc2C(=O)N(C)C)C1)c1nc(C(C)(C)C)no1 583615906 MXEIAHVCRUBVSY-CHWSQXEVSA-N 417.514 2.442 0 40 HEAB C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)n1nc(-c2cccnc2)ccc1=O 585219745 SGBHFFCXEBKBRM-GOSISDBHSA-N 403.486 2.211 0 40 HEAB OC[C@H]1[C@H](O)C[C@@H](NC2Cc3ccccc3C2)[C@@H]1Cc1ccnc(-c2cccnc2)n1 604382642 WPUNJABMLINGBV-MOUTVQLLSA-N 416.525 2.196 0 40 HEAB biogenic,in-vitro Cc1cc(OCC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)ncn1 1565519589 ULAWSGURTVJYBQ-UHFFFAOYSA-N 405.476 2.036 0 40 HEAB Cc1nc2c(c(N3C[C@@H]4CN(C(=O)c5cn(C)nc5C(F)F)C[C@H]4C3)n1)CCC2 1888875876 ZPZOOQGFJBTWMM-CHWSQXEVSA-N 402.449 2.153 0 40 HEAB Cc1cc(N2CCOCC2)nc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)n1 1889118436 PWSFJYYMQBEZAW-UHFFFAOYSA-N 408.428 2.362 0 40 HEAB CCc1ccc(C(=O)N2CCC[C@]3(CC(C(=O)NCc4cccnc4)=NO3)C2)cn1 2055835318 VCWPELZHSXZKKQ-QFIPXVFZSA-N 407.474 2.107 0 40 HEAB Cc1cc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)no1 3533068 HCJPPCXNIQJKLF-UHFFFAOYSA-N 403.460 2.493 0 40 HEAB COc1ccc(OC)c(NC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)c1 4129268 HOQIPUDMWKGZOK-UJHHCITNSA-N 409.435 2.039 0 40 HEAB CCC(C)(C)NC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1 4213683 QVROFADISSHLBP-UHFFFAOYSA-N 403.508 2.084 0 40 HEAB O=C(CSc1nnnn1-c1ccc2c(c1)CCC2)NCc1ccc2c(c1)OCO2 4968149 WEKQDCVNUNIVPQ-UHFFFAOYSA-N 409.471 2.288 0 40 HEAB CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1 5060499 MKRFHGZCQPKCQA-CYBMUJFWSA-N 401.850 2.456 0 40 HEAB COc1ccc(Br)cc1-c1nc(COC(=O)Cn2cnnn2)cs1 7192246 LFMODCIRXCTTSK-UHFFFAOYSA-N 410.253 2.311 0 40 HEAB COc1ccccc1NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1cc(C)ccc1C 7558290 KUKQMAQVWNMZNQ-HNNXBMFYSA-N 420.487 2.161 0 40 HEAB COC(=O)[C@H](CCSC)NC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O 7962895 JXWPBFUKJMNZMR-AWEZNQCLSA-N 409.895 2.219 0 40 HEAB O=C(NCc1ccccc1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccccn2)nn1 8253950 RLUAFRWYEWQXAV-AQNXPRMDSA-N 402.502 2.367 0 40 HEAB biogenic,in-vitro CC[C@@]1(C)NC(=O)N(CC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)C1=O 8761902 BYWZSTDVTIPUGN-OAQYLSRUSA-N 410.478 2.331 0 40 HEAB COc1cc(OC)c([C@H]2N=C(N3CCCCC3)Nc3nc(C)cc(=O)n32)cc1OC 9289415 TYRXUOQNHRBTMB-IBGZPJMESA-N 413.478 2.392 0 40 HEAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2OC(F)F)CC1 11331714 OARXPCFCVHXZHR-UHFFFAOYSA-N 415.418 2.040 0 40 HEAB Cc1ccc2c(c1)C(=O)NC[C@@]1(CCC(=O)N([C@@H](C)C(=O)NC3CCCC3)CC1)O2 12086648 LSYDOLSQNMOPPH-HJPURHCSSA-N 413.518 2.316 0 40 HEAB O=C(CCc1cc(Cl)no1)N1CCC([C@@H]2Nc3ccccc3S(=O)(=O)N2)CC1 12089396 CHOCADMMJNXJRE-GOSISDBHSA-N 424.910 2.229 0 40 HEAB CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 12849774 TZTZWHAWCBJXKV-INIZCTEOSA-N 422.528 2.132 0 40 HEAB CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1=O 13150138 PWUHSGUBARMVKV-UHFFFAOYSA-N 421.759 2.171 0 40 HEAB CN1CCC2(CC1)OCCN2C(=O)c1cc(=O)c2ccc(Br)cc2o1 13690995 DCNGSHJKYCIGQI-UHFFFAOYSA-N 407.264 2.450 0 40 HEAB Cn1cccc1[C@@H]1CCCN1CC(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O 14077769 SFEZCQIVQMTUHQ-CVDCTZTESA-N 423.517 2.137 0 40 HEAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CNC(=O)Cc1cccc2ccccc12 14251644 DBEMWJUPFHWBDB-UHFFFAOYSA-N 414.465 2.394 0 40 HEAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O 14865433 CPEZLLNHEHGIRG-ZIAGYGMSSA-N 421.444 2.317 0 40 HEAB CCCN(C(=O)c1ccccc1I)[C@@H]1CCS(=O)(=O)C1 15972259 PTALRKYANCRKTG-LLVKDONJSA-N 407.273 2.331 0 40 HEAB CCOC(=O)C1CCN(S(=O)(=O)c2cc(Br)ccc2OC)CC1 16091743 AAWPYOUKYVYTOC-UHFFFAOYSA-N 406.298 2.422 0 40 HEAB CCN1C[C@H](C(=O)N2CCC[C@H](c3cc(N(C)C)nc(-c4ccncc4)n3)C2)CC1=O 19526906 GSCBSCLRWAWIJL-ZWKOTPCHSA-N 422.533 2.179 0 40 HEAB COc1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(OC)c1OC 19552853 CYRFNSIICTZHFT-UHFFFAOYSA-N 420.531 2.360 0 40 HEAB CC1CCN(CC2(NC(=O)Cn3nc(C(F)(F)F)nc3N)CCCCC2)CC1 19654760 VDKWXWFVRNSABS-UHFFFAOYSA-N 402.465 2.430 0 40 HEAB CN(C)c1ccc(C[C@H](CO)n2cncc2-c2cnc(N3CCOCC3)nc2)cc1 19719319 QSVLKYKKDZFCRV-HXUWFJFHSA-N 408.506 2.019 0 40 HEAB CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)c1 19898773 MWEWJLYQXQJMEZ-UHFFFAOYSA-N 416.463 2.128 0 40 HEAB CCOC(=O)N1CCN([C@H](c2ccccn2)c2c(O)cc(C)n(CC)c2=O)CC1 22697420 QPIVWJZDWJJVDU-LJQANCHMSA-N 400.479 2.141 0 40 HEAB O=C(Cc1cccs1)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1 23134340 LCFQPEFSNHMAIW-UHFFFAOYSA-N 402.911 2.264 0 40 HEAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1cccnc1-n1cncn1)CC3 25455169 KQISODCWMAJUQB-UHFFFAOYSA-N 402.414 2.129 0 40 HEAB CCCn1c(=O)n(CC(=O)N[C@@H](CN2CCOCC2)c2ccccc2)c2ccccc21 32842961 WJLVVCTWIYIYEZ-FQEVSTJZSA-N 422.529 2.403 0 40 HEAB Cc1cc(S(N)(=O)=O)cc(NC(=O)CN2CC=C(c3ccc(O)cc3)CC2)c1C 32851117 JVRJOSSOVWIXCA-UHFFFAOYSA-N 415.515 2.384 0 40 HEAB Cn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2cc(S(N)(=O)=O)ccc21 32946674 QLYGVHPAEUYHEN-UHFFFAOYSA-N 424.935 2.283 0 40 HEAB COCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CC2 36752212 LDWJLBJJAUIEGE-UHFFFAOYSA-N 414.487 2.144 0 40 HEAB COc1ccc(CN(C)C(=O)CN(c2ccccc2F)S(C)(=O)=O)cc1OC 38753038 NOCMZSOFKDCATH-UHFFFAOYSA-N 410.467 2.268 0 40 HEAB COc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c(OC)c1 38834675 HOKRRFDKFOYTON-GOSISDBHSA-N 406.460 2.178 0 40 HEAB Cc1nn(Cc2cccc(Br)c2)c(C)c1S(=O)(=O)N1CCOCC1 40017789 YZYZEPOQIRKWNK-UHFFFAOYSA-N 414.325 2.332 0 40 HEAB Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc2)cc1 54003052 BTZOBFGEFSRXJL-LJQANCHMSA-N 400.500 2.367 0 40 HEAB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N[C@H](C)c1cccc(NC(=O)c2ccccc2)c1 58310601 KQINRCWORMAUHS-CQSZACIVSA-N 420.469 2.434 0 40 HEAB O=C(COc1ccc2c(c1)OCCO2)Nc1cccc(OCCN2CCOCC2)c1 72392154 RGGVPHKJQRJBKB-UHFFFAOYSA-N 414.458 2.186 0 40 HEAB COc1cc([C@H]2c3cc4c(cc3O[C@H](NCCO)[C@@H]2C)OCO4)cc(OC)c1O 73330540 PLYMCEKNTUNNOM-VKFHIQHVSA-N 403.431 2.207 0 40 HEAB COc1ccccc1CNC(=O)C(=O)NCCN1CCC(c2cccs2)CC1 77104288 XASCWIUAEHMIRV-UHFFFAOYSA-N 401.532 2.369 0 40 HEAB O=C(NCc1ccncc1)C1=NO[C@]2(CCCN(C(=O)CCc3ccccc3)C2)C1 96225313 FEDHWYROSFJDCD-HSZRJFAPSA-N 406.486 2.468 0 40 HEAB CC[C@@H](C)C(=O)N1CCC[C@H]1c1cc2nc3c(c(O)n2n1)CN(C(=O)C1CC1)CC3 100234926 QHGOEXLMGQYCFU-ACJLOTCBSA-N 411.506 2.439 0 40 HEAB NC(=O)c1cc(Cc2ccccc2)sc1NC(=O)[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 102334701 ZHGQTJCERAMWRP-JONQDZQNSA-N 400.456 2.255 0 40 HEAB COc1ccc(OC)c(N([C@H](C)C(=O)NCc2cccc(C)c2)S(C)(=O)=O)c1 220220434 INMWXFURBHARNL-OAHLLOKOSA-N 406.504 2.483 0 40 HEAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)c1 222744241 XHRKYQCBMMXLMB-UHFFFAOYSA-N 418.884 2.373 0 40 HEAB COc1ccc(NS(=O)(=O)c2cc(C(=O)OC(C)C)ccc2NCCO)cc1 223426727 VYOFFTAEZRIICY-UHFFFAOYSA-N 408.476 2.465 0 40 HEAB Cc1cc(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)ccc1NS(C)(=O)=O 223852858 UCQCJYHFLWXOPX-ZDUSSCGKSA-N 410.517 2.261 0 40 HEAB CCCNC(=O)c1ccccc1NC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1 224535267 CQYFMHSZFGGWTH-UHFFFAOYSA-N 419.503 2.240 0 40 HEAB C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCNC(=O)Nc1ccccc1 524729072 BNJNJTAEAXNLSS-ZJBJCVSYSA-N 408.458 2.034 0 40 HEAB biogenic COc1ccc(-c2ccc3c([C@H]4CN(C(=O)c5ncn(C)n5)CCO4)ncn3c2)cc1 585113179 XIBSHOAXYLXDOO-LJQANCHMSA-N 418.457 2.352 0 40 HEAB CN1CCc2c(CNC(=O)c3ccc(Cl)nc3Cl)c3c(c(O)c2C1=O)OCO3 604405407 SAXIJCQWGQFUCS-UHFFFAOYSA-N 424.240 2.381 0 40 HEAB biogenic C[C@H](Oc1ccccc1)c1nn2c(C3CCN(S(C)(=O)=O)CC3)nnc2s1 1505838450 NARUNPAYGJJPJN-LBPRGKRZSA-N 407.521 2.465 0 40 HEAB Cc1cc(C)n(C(=O)c2cc(S(=O)(=O)Nc3ccc(Br)cc3)n[nH]2)n1 1775968662 JPYHQDKBYMOGJU-UHFFFAOYSA-N 424.280 2.475 0 40 HEAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccncc4)CC3)cc21 794063 BEJUJGCJLUYFQP-UHFFFAOYSA-N 424.432 2.216 0 40 HEAB Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)N3CC(=O)Nc4ccccc43)ccc12 2641274 NEZIFCKMWCLLPC-UHFFFAOYSA-N 422.393 2.009 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2cccc(N(C)C)c2)c1 2653420 XFDWSZOKLFMMLP-UHFFFAOYSA-N 414.414 2.121 0 40 HEAB O=S(=O)(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1 2766836 QQLUIUCVENKBSE-UHFFFAOYSA-N 406.938 2.097 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2ccc(OC)cc2)c1 3392401 BDDIAVILUPVJLB-UHFFFAOYSA-N 401.371 2.064 0 40 HEAB CCOCCSc1nc(-c2ccc(OCC)cc2)nc2c1c(=O)n(C)c(=O)n2C 4341348 UZXPOCLRUKGOJF-UHFFFAOYSA-N 416.503 2.222 0 40 HEAB COc1ccc(C2=NO[C@H](CN3C(=O)c4ccccc4S3(=O)=O)C2)cc1OC 5578078 NSSVMUBSVDPCTB-ZDUSSCGKSA-N 402.428 2.042 0 40 HEAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)N1CCc2ccccc2C1 6384609 YAGZYADVBDJYBE-OAHLLOKOSA-N 416.499 2.067 0 40 HEAB CCc1nnc(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)n1CC(C)C 9615089 AHPPMLQCZSPOTM-UHFFFAOYSA-N 402.524 2.418 0 40 HEAB Cc1ccnn1CCC(=O)N1CCC(c2ccnc3nc(C(F)(F)F)nn23)CC1 12118959 FKQRZSPTVCGHPF-UHFFFAOYSA-N 407.400 2.444 0 40 HEAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 12409034 CDRBFINKRNDMLI-UZLBHIALSA-N 405.454 2.421 0 40 HEAB COc1ccccc1-n1nnnc1SCc1nc(N)nc(Nc2ccccc2)n1 12554872 VRCJYCAFQIWDQM-UHFFFAOYSA-N 407.463 2.474 0 40 HEAB CC(C)N(C)S(=O)(=O)c1cccc(C(=O)NCCCN2CCCCCC2=O)c1 13016512 LVYQHAUXDXWIJB-UHFFFAOYSA-N 409.552 2.238 0 40 HEAB Cn1nnc2c(N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)ncnc21 13534772 ORWUQGXYJUKSFE-UHFFFAOYSA-N 406.372 2.131 0 40 HEAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)N1CCOCC1 13941834 BAGNJHLPWSCFMT-UHFFFAOYSA-N 423.926 2.084 0 40 HEAB Cc1sc2ncn(CC(=O)Nc3sc4c(c3C(N)=O)CCC4)c(=O)c2c1C 14230418 JOHZRGWPLYXJTK-UHFFFAOYSA-N 402.501 2.363 0 40 HEAB Cc1nccn1CC(=O)N[C@@H]1CCc2ccc(S(=O)(=O)NC3CCCC3)cc21 19749531 RQIPEKBOQSDXJA-LJQANCHMSA-N 402.520 2.216 0 40 HEAB O=C(c1cccc2cccnc12)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 23042807 XAWYPVNCCJEJKO-FQEVSTJZSA-N 403.438 2.359 0 40 HEAB Cc1ccc(-c2nnc(Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)o2)cc1 23172427 JQOPDGCQZPQNCZ-UHFFFAOYSA-N 400.460 2.040 0 40 HEAB O=C([C@@H]1CC(=O)N(c2ccccc2F)C1)N1CCN(CCOc2ccccc2)CC1 23641946 QTGWPACQAXJALT-GOSISDBHSA-N 411.477 2.402 0 40 HEAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)N(C)C)cc2C)cc1 28207508 YZRVEVFQKYDNFH-UHFFFAOYSA-N 405.476 2.221 0 40 HEAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCN2CCc3ccccc3C2)c1 31337346 JYXZIRGTGIQVDO-UHFFFAOYSA-N 421.950 2.378 0 40 HEAB O=C(Cc1ccc(C(F)(F)F)cc1)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 32868909 NDAYDZCSZKYGJE-HZPDHXFCSA-N 405.438 2.443 0 40 HEAB COC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)NCc3cccnc3)o2)cc1 35597454 LZPCQCRKOYSMRG-UHFFFAOYSA-N 415.427 2.192 0 40 HEAB O=C(NC1CC1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 36476260 OQSOELYTETWUTK-HXUWFJFHSA-N 417.506 2.152 0 40 HEAB CCn1cc(Br)c(CN(C)S(=O)(=O)c2cnn(C(F)F)c2C)n1 36614570 GBZPPJRPMJNJOZ-UHFFFAOYSA-N 412.260 2.386 0 40 HEAB COc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccc(Cl)cc4)cnc32)c1 40478147 QOXNOMOUWDUPPT-UHFFFAOYSA-N 424.848 2.337 0 40 HEAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1cccc(Cn2cccnc2=O)c1 47732634 PEGKVTSYHFBQIP-UHFFFAOYSA-N 416.441 2.192 0 40 HEAB C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCC[C@@H]1c1ccsc1 48275664 PKKLOVRVTFARJH-RDTXWAMCSA-N 407.561 2.280 0 40 HEAB COc1ccc(NC(=O)Cn2ncn3nc(-c4cccs4)cc3c2=O)cc1OC 51316852 WIWYQWQAMGNIRX-UHFFFAOYSA-N 411.443 2.275 0 40 HEAB O=C(Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O)N1CCCCC1 57504417 VUWXVAOYORFBHP-UHFFFAOYSA-N 422.420 2.365 0 40 HEAB O=C1NC2(CCN(C(=O)c3cnccn3)CC2)Nc2ccc(Br)cc21 57731891 QZXIWDIENYHBTC-UHFFFAOYSA-N 402.252 2.027 0 40 HEAB CN1C[C@@H](C(=O)N2CCC[C@@H](c3nnc(-c4nccc5ccccc45)o3)C2)CC1=O 72390124 AAKLQSYOGQVVPZ-CVEARBPZSA-N 405.458 2.469 0 40 HEAB COc1cc(CN2CC[C@H](c3cc(=O)[nH]c(N4CCCC4)n3)C2)cc(OC)c1OC 72394666 JILBVJPWHJHKNR-INIZCTEOSA-N 414.506 2.385 0 40 HEAB Cc1nc(-c2ccc(C)c(NC(=O)[C@H](C)NC3=NS(=O)(=O)c4ccccc43)c2)n[nH]1 79013642 IYBFPCKJCFTYTI-LBPRGKRZSA-N 424.486 2.154 0 40 HEAB COCCCS(=O)(=O)N1CCN(C(=O)Cc2coc3c(C)c(C)ccc23)CC1 89665855 GHUJRYQDNHEFSD-UHFFFAOYSA-N 408.520 2.103 0 40 HEAB CN1CCO[C@@H]([C@H](NC(=O)CNC(=O)Cc2ccccc2)c2ccc(Cl)cc2)C1 95451941 YDYXDBOLJJIPGP-DENIHFKCSA-N 415.921 2.187 0 40 HEAB COC(=O)c1cn([C@H]2CCN(CC(=O)N[C@H](C)c3ccc4c(c3)CCCC4)C2)nn1 95940587 RKGLUBDCVBXRRJ-BEFAXECRSA-N 411.506 2.068 0 40 HEAB COCC(=O)N1CCC2(CC1)c1ncc(-c3cccc(F)c3)n1CCN2C(C)=O 96144935 ZZKAWLOHWWJNQA-UHFFFAOYSA-N 400.454 2.015 0 40 HEAB CN1CC[C@@]2(C(=O)Nc3cccnc3)CCN(S(=O)(=O)c3ccccc3)CC[C@@H]12 96145291 FMGDSJRVGMTVJD-TZIWHRDSSA-N 414.531 2.195 0 40 HEAB CS(=O)(=O)N1CCN(c2ccc3ccc(C(=O)Nc4ccccc4F)cn23)CC1 96267401 SDINLKZEBAKMPT-UHFFFAOYSA-N 416.478 2.412 0 40 HEAB CCOC(=O)c1ccc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102087955 OQTAVZYWLPAZDU-HZLBELHRSA-N 408.454 2.245 0 40 HEAB C[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C)c1ccc2c(c1)OCCO2 222744180 DFNFLFDRTOXVCO-NSHDSACASA-N 406.485 2.411 0 40 HEAB COc1ccc(CNS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)c(OC)c1 223881151 IEGYQJRYNDAXEP-UHFFFAOYSA-N 422.503 2.329 0 40 HEAB O=C(COc1ccc(F)cc1)NCCn1cc(-c2nc(-c3ccsc3)no2)nn1 252485300 GQPVQWJUUZVMKW-UHFFFAOYSA-N 414.422 2.391 0 40 HEAB COc1ccc2c3c1O[C@@]14COC(=O)[C@@]5(C)C[C@@]6(C=C[C@]51OC)[C@@H](C2)N(C)CC[C@@]364 253505107 PZKAYVANKZBCJJ-QMXNGUBASA-N 409.482 2.233 0 40 HEAB biogenic,in-vitro Cc1nonc1CNC(=O)C[C@@H]1CCCN(C(=O)c2n[nH]c3c2CCCCCC3)C1 257330056 XMPIVUMGOWXYGY-HNNXBMFYSA-N 414.510 2.319 0 40 HEAB CCCNC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)C1=O 409203741 YOQHPVYVAHCLGT-DHDCSXOGSA-N 422.459 2.111 0 40 HEAB O=C(CSc1nc2ccccc2[nH]1)NCc1cccc(C(=O)N2CCOCC2)c1 546013816 ALCFRWRGEFFPAJ-UHFFFAOYSA-N 410.499 2.444 0 40 HEAB COc1ccc(S(=O)(=O)Nc2cccc3cc[nH]c23)cc1[C@@]1(C)NC(=O)NC1=O 547821956 CZXJCGTZURNCMA-LJQANCHMSA-N 414.443 2.032 0 40 HEAB Cc1noc(C)c1CN1C[C@]2(COCCN(c3ncnc4ccccc34)C2)CC1=O 585103266 AQYSPYOZNBRQDV-QFIPXVFZSA-N 407.474 2.490 0 40 HEAB CCNC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1 891282 URJRVJRJNLKETF-OAHLLOKOSA-N 403.504 2.175 0 40 HEAB CC(C)[C@@H](C(=O)OCC(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O 3331694 ALSVOBQADKAEKI-IBGZPJMESA-N 424.409 2.218 0 40 HEAB Cc1noc(C)c1C(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 3455742 MGMXGZMHAVXTSE-CYBMUJFWSA-N 409.464 2.162 0 40 HEAB Cc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2n1 3521942 SCZLKEVJVBHQSP-ZDUSSCGKSA-N 413.455 2.375 0 40 HEAB COc1cccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)c1 4483241 LMBICMXQWVASQA-SJORKVTESA-N 413.821 2.281 0 40 HEAB CCc1c(C)nc2ncnn2c1N1CCC[C@@H](C(=O)NCc2ccc3c(c2)OCO3)C1 4898155 DJVSQJIKQVFYCP-MRXNPFEDSA-N 422.489 2.257 0 40 HEAB O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 4971730 QLHIEEJWQVNHFJ-UHFFFAOYSA-N 406.489 2.001 0 40 HEAB CC(C)N(C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O)C(C)C 5263442 PWEMRQHOWVHVRR-OAQYLSRUSA-N 403.479 2.260 0 40 HEAB CCN1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)CC1 5652939 QVQFZVCYCLNJCA-UHFFFAOYSA-N 403.504 2.274 0 40 HEAB Cc1c(C)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C)c2oc1=O 6670010 MCOLHFDAZUAZEW-UHFFFAOYSA-N 416.455 2.383 0 40 HEAB Cc1ccc(Nc2nc(N)nc(COC(=O)c3ccc(S(C)(=O)=O)cc3)n2)cc1 7207766 BIIVQDFZVFWNDF-UHFFFAOYSA-N 413.459 2.266 0 40 HEAB CCN1CCN(c2ccc(NC(=O)CCNS(=O)(=O)c3ccccc3)cc2)CC1 8164146 UEOKVTYBWVGUPN-UHFFFAOYSA-N 416.547 2.136 0 40 HEAB O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)Nc1cccc(Cl)c1 9001328 LDLQHOCUXDPMRO-UHFFFAOYSA-N 421.844 2.294 0 40 HEAB COc1cc(-c2nnc(SCC(=O)NC(=O)NC(C)C)o2)cc(OC)c1OC 9283845 CEKJYVXPVVITQJ-UHFFFAOYSA-N 410.452 2.089 0 40 HEAB CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccccc1C(F)(F)F 9827406 XQUGOACSVFPQNH-UHFFFAOYSA-N 416.425 2.261 0 40 HEAB COc1ccc(CCNS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)cc1 10008994 WQMCWPSAXVMXLG-UHFFFAOYSA-N 406.504 2.363 0 40 HEAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)C2=COCCO2)c1 12521546 MNWDKAMGOYLZPC-UHFFFAOYSA-N 409.508 2.144 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(C(=O)NCCc2ccc3c(c2)OCO3)c1 12762717 OUFOAVJQEORZNK-UHFFFAOYSA-N 404.488 2.418 0 40 HEAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(C[C@@H](O)COc2ccccc2)C1=O 12847165 ULWDDDIOUKPLNR-ZHRRBRCNSA-N 412.442 2.055 0 40 HEAB CCOc1ccc(OCCNC(=O)COc2ccc(C(=O)OC)cc2OC)cc1 13005611 WKJIJCIMTPCPTI-UHFFFAOYSA-N 403.431 2.455 0 40 HEAB Cc1ccc(C(=O)NCC(=O)NC[C@@H](c2cccs2)N2CCOCC2)cc1C 13013530 HSJPZLUFDBEXEJ-SFHVURJKSA-N 401.532 2.284 0 40 HEAB Cc1cc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)on1 13163527 IPVHMCYDUKWCMN-UHFFFAOYSA-N 422.488 2.346 0 40 HEAB Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H]4CCS(=O)(=O)C4)c(C)c3cc2c1C 13628269 VKVWNTYOKBEXEL-CYBMUJFWSA-N 403.456 2.310 0 40 HEAB COc1ccc(CCNC(=O)Cn2cnc(-c3ccc(F)cc3)cc2=O)cc1OC 13807993 YLJSHXZBMVOSCD-UHFFFAOYSA-N 411.433 2.426 0 40 HEAB O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 14252917 REFQISMJPLIFIQ-UHFFFAOYSA-N 406.938 2.097 0 40 HEAB COc1ccc(NC(=O)c2ccc(=O)n(CC(=O)N3CCc4ccccc43)n2)cc1 16954160 ZSAHHUIMXIXDDN-UHFFFAOYSA-N 404.426 2.094 0 40 HEAB Cc1ccn(CCNC(=O)[C@@H](C)N2CC[C@@]3(CCC2=O)CC(=O)c2ccccc2O3)n1 19238118 DKCLRKPZFRDGOC-HXOBKFHXSA-N 424.501 2.113 0 40 HEAB CC(C)NC(=O)[C@H]1CN(Cc2ccsc2)C[C@@H]1c1ccnc(N2CCOCC2)n1 19450177 CGCLHGCVHDXVEN-ROUUACIJSA-N 415.563 2.115 0 40 HEAB Cc1ccccc1CNCCc1nc(N2CCOCC2)ncc1C(=O)N1CCCC1 19697821 VZGQSEOAKPSIBB-UHFFFAOYSA-N 409.534 2.190 0 40 HEAB C[C@@H](CNC(=O)Cn1cccc(C(=O)Nc2ccc(F)cc2)c1=O)N1CCCCC1 19750701 XTFHLVRZTCWVOC-INIZCTEOSA-N 414.481 2.230 0 40 HEAB C[C@@H](CN1CCCCC1)NC(=O)Cn1cccc(C(=O)Nc2ccc(F)cc2)c1=O 19750736 BXOOCKGJIPPUHC-INIZCTEOSA-N 414.481 2.230 0 40 HEAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)NCc1ccccn1 19935233 XFTMHFYPOBCXSD-UHFFFAOYSA-N 409.895 2.215 0 40 HEAB CSCC[C@@H]1N[C@]2(C(=O)Nc3c(C)cccc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12 20611647 FRCWUYJLWKGFRZ-GEYWLOKFSA-N 413.543 2.411 0 40 HEAB biogenic CCn1cc2c(n1)c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccc(C)cc1 21713710 JRKNYLPMEKINNV-UHFFFAOYSA-N 417.469 2.375 0 40 HEAB O=C(c1c[nH]c2ccccc12)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1 23134594 HGCQASJSYMDCDJ-UHFFFAOYSA-N 405.437 2.241 0 40 HEAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cccc(CN3CCCC3=O)c1)C2=O 23151816 ZBOCUXNLYVQLNH-OYHNWAKOSA-N 412.490 2.248 0 40 HEAB CC(C)S(=O)(=O)c1ccccc1C(=O)Nc1cccc(CN2C(=O)CNC2=O)c1 24925110 CUYADEWYIYDYGO-UHFFFAOYSA-N 415.471 2.173 0 40 HEAB O=C1CCc2cc(OCC(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)ccc2N1 25906640 XGQVIKPXSXGKKM-QGZVFWFLSA-N 423.469 2.498 0 40 HEAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccnn3C)CC2)cc1 30444690 GHYJZIGUCCNLQL-PYUISTEWSA-N 416.547 2.480 0 40 HEAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)OCC(=O)N(C)Cc1ccc2c(c1)OCCO2 30717016 GSAAETKICJROKA-QKKBWIMNSA-N 413.426 2.188 0 40 HEAB CCCCCNC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1N1CCOCC1 32892081 FJHKGUBQTBLBLC-UHFFFAOYSA-N 411.568 2.474 0 40 HEAB CCN(CC)[C@H](CNC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1)c1ccccc1 32908328 MLUHGXDCQJHCSF-LJQANCHMSA-N 421.501 2.233 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1C 33047637 ASWFUPDTOWEHTM-UHFFFAOYSA-N 412.508 2.138 0 40 HEAB CC[C@H](C)NC(=O)CN1CCN(CC(=O)N2CC[C@H](C)Sc3ccccc32)CC1 36395345 NNDNWKJGHZZWMJ-ROUUACIJSA-N 418.607 2.436 0 40 HEAB CCN(CC(=O)NCc1ccc(OC)cc1)S(=O)(=O)c1cc(C)ccc1OC 39985631 FRJMBRZQCOSURV-UHFFFAOYSA-N 406.504 2.339 0 40 HEAB CC[C@]1(C)NC(=O)N(NC(=O)CNC(C)(C)c2ccc(Br)cc2)C1=O 40149546 ZBKWMCJITHATCM-KRWDZBQOSA-N 411.300 2.026 0 40 HEAB NS(=O)(=O)c1cccc(NC(=O)CCN2CCO[C@@H](c3ccc(Cl)cc3)C2)c1 40154718 YDOJDTULUOPFGQ-GOSISDBHSA-N 423.922 2.390 0 40 HEAB Cn1cc(CCC(=O)Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)cn1 54831273 YEDYQUUZCNPLCN-UHFFFAOYSA-N 405.505 2.486 0 40 HEAB COc1ccccc1N1CCN(CCNS(=O)(=O)c2ccc(F)c(C)c2)CC1 56997610 VNWYLCPKJDDVNP-UHFFFAOYSA-N 407.511 2.243 0 40 HEAB CN(Cc1ccccc1)C(=O)CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1 57520111 XKJGLLFBCBTWBP-UHFFFAOYSA-N 422.514 2.305 0 40 HEAB Cc1nc(-c2ccc(NC(=O)NC[C@@H]([C@@H]3CCOC3)N3CCCC3)cc2)cc(=O)[nH]1 65534750 YAGQAABZQKNMBK-XLIONFOSSA-N 411.506 2.368 0 40 HEAB Cc1c(C(=O)NCC(F)(F)F)nnn1-c1cccc2c1CCN(C1CCOCC1)C2 69878029 OKMBCXKQKBQHJL-UHFFFAOYSA-N 423.439 2.405 0 40 HEAB C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1cc(C(F)(F)F)cc3c1OCC(=O)N3)CS2 79015584 JCBVYEJHBYJZOM-BDJLRTHQSA-N 415.393 2.429 0 40 HEAB CS(=O)(=O)Nc1cc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1F 95424599 MUZAWMQQKIQGMU-QGZVFWFLSA-N 419.434 2.104 0 40 HEAB COC(=O)[C@H](c1cccc(Br)c1)N(C)CC(=O)N1C[C@@H](C)O[C@H](C)C1 95452462 INCLDNYGCRCVMH-XNJGSVPQSA-N 413.312 2.231 0 40 HEAB CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 95616579 JURYTIUJMYPBNN-GKCIPKSASA-N 409.486 2.009 0 40 HEAB O=C(C[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)NCCc1c[nH]c2ccccc12 96116175 WOXMTQDIOFNKEH-FQEVSTJZSA-N 404.470 2.380 0 40 HEAB biogenic CCN1CC[C@@]2(CN(c3ncccn3)CC23CCN(Cc2cccnc2)CC3)C1=O 97952900 PVDVLSVDAHTSTK-HSZRJFAPSA-N 406.534 2.213 0 40 HEAB Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccccc4)cc3C2=O)s1 138756994 GYNWSUCMFNEAFB-UHFFFAOYSA-N 422.422 2.443 0 40 HEAB COc1ccc([C@@H](C)NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)cc1 216239612 CHJHZRGVIBIQRA-OAHLLOKOSA-N 406.504 2.343 0 40 HEAB COc1cc(NS(=O)(=O)c2cc3oc(=O)[nH]c3cc2C)c(C(C)=O)cc1OC 223322251 KXVSWXLPNYDQKA-UHFFFAOYSA-N 406.416 2.450 0 40 HEAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCCc2cccc(C)c2)cc1OC 223745919 TUKFNSPIXPUQKY-UHFFFAOYSA-N 420.531 2.382 0 40 HEAB CCOc1cccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 224814511 MTCONQIVJVITKV-UHFFFAOYSA-N 409.460 2.471 0 40 HEAB CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)s1 225537109 PZHUOIWFYYSLPB-SNVBAGLBSA-N 416.550 2.452 0 40 HEAB Cc1nc2ccc(NC(=O)CN3C[C@H](O)[C@@H](N(C)Cc4ccc(F)cc4)C3)cc2[nH]1 257304470 SLVFWZATDYTXJO-SFTDATJTSA-N 411.481 2.126 0 40 HEAB COC[C@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 408625862 YJKQNRZIYOZICV-SFHVURJKSA-N 404.532 2.380 0 40 HEAB COCCN(C)c1cnn([C@H]2CCCN(Cc3cccc(OC)c3OC)C2)c(=O)c1 583621932 VGZLECLBYQQXTG-SFHVURJKSA-N 416.522 2.180 0 40 HEAB C[C@@H](C(=O)Nc1cccc(-c2ccc3nncn3n2)c1)n1nc2c(cc1=O)CCC2 585413786 YWWCLJRBZRSVDW-ZDUSSCGKSA-N 401.430 2.036 0 40 HEAB CC(=O)c1cccc(S(=O)(=O)NC[C@](O)(c2ccccc2)C2CCOCC2)c1 618255115 LLJRDWMIVPFTJP-NRFANRHFSA-N 403.500 2.482 0 40 HEAB O=C(CCn1cnc2ccccc2c1=O)N1CCC(n2nc(C3CC3)ccc2=O)CC1 1775965702 APTPXFZBASKWHH-UHFFFAOYSA-N 419.485 2.084 0 40 HEAB Cc1cc(=O)n(CC(=O)N2CCC(CN(C)c3cc(C(F)(F)F)ccn3)CC2)cn1 1888853949 FUVFKILVURCHGQ-UHFFFAOYSA-N 423.439 2.341 0 40 HEAB COc1ccc(CCNC(=O)CSc2nnnn2-c2ccc(F)cc2)cc1OC 932384 BPJHGROOOGEXDX-UHFFFAOYSA-N 417.466 2.270 0 40 HEAB CC(=O)c1ccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)cc1 932458 POUXIMFNKOWPFV-UHFFFAOYSA-N 411.443 2.367 0 40 HEAB COc1ccc(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)cc1 3299619 ZRQRPEYKQDXGOV-IBGZPJMESA-N 405.472 2.424 0 40 HEAB CO[C@H]1C[C@H]2[C@@]3(CCC[C@@]2(C)COC3)[C@@H]2[C@@H](OC(C)=O)C[C@H]3[C@@H](C)C(=O)[C@@]12[C@@H]3O 4268224 LVKOHWCPTHGNMX-HOTMSVQOSA-N 406.519 2.362 0 40 HEAB CCOC(=O)[C@@H]1[C@@H](c2cccc(Br)c2)NC(=O)N[C@]1(O)C(F)(F)F 4387382 SBSIPQLIMBEUSG-OPQQBVKSSA-N 411.174 2.233 0 40 HEAB C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1 6362563 OUQKRXIMOBOFHR-PBHICJAKSA-N 401.463 2.375 0 40 HEAB COc1ccc(OCC(=O)n2nc(C)c(S(=O)(=O)N3CCCCC3)c2C)cc1 9569728 XJYLPKRPDQMUCO-UHFFFAOYSA-N 407.492 2.402 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)O[C@@H](C)C(=O)N2CCCCC2)C(C)C)cc1 11488032 KLLMWOQDLJMKOT-WMZOPIPTSA-N 410.536 2.242 0 40 HEAB CC(C)[C@H](N)C(=O)N1CCC(O)(Cn2ccc3nc(-c4ccncc4)ccc32)CC1 12089172 ZRLAKRFETFWPNR-NRFANRHFSA-N 407.518 2.435 0 40 HEAB NS(=O)(=O)Cc1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1 12560609 ZJYNTGOQOKXEHN-UHFFFAOYSA-N 405.295 2.038 0 40 HEAB CCCCCc1nnc(NC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)s1 12769050 WDOXCQAUUHUASF-LLVKDONJSA-N 407.521 2.337 0 40 HEAB Cn1c(=O)c2cc(C(=O)Nc3cccc(C4SCCS4)c3)cnc2n(C)c1=O 12917165 DNOHOXOMKCOHCV-UHFFFAOYSA-N 414.512 2.363 0 40 HEAB CSCC[C@H]1N[C@]2(C(=O)Nc3c(C)cccc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12 15958920 FRCWUYJLWKGFRZ-FSNCLGKMSA-N 413.543 2.411 0 40 HEAB biogenic Cc1ccc(S(=O)(=O)NCCC(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)cc1 18158577 GJBMAOUADHJTOD-INIZCTEOSA-N 413.503 2.122 0 40 HEAB COc1ccc(N2C[C@@H](C(=O)N3CCC[C@H]3c3nnc(SC)n3C)CC2=O)cc1 19289273 FOBSUDQAYJMVJH-BBRMVZONSA-N 415.519 2.262 0 40 HEAB CCOC(=O)C1(C[C@H]2CC(c3ccc(F)cc3)=NO2)CCN(S(C)(=O)=O)CC1 19530219 MYZXPTWBNILYDH-MRXNPFEDSA-N 412.483 2.314 0 40 HEAB Cc1cc(C)c2nc(CCC(=O)NCCS(=O)(=O)N3CCCC[C@H]3C)[nH]c2c1 19568400 VYKQQEAHONNZQH-MRXNPFEDSA-N 406.552 2.433 0 40 HEAB CNc1nc(C2CCN(C(=O)C[C@@H]3CCCCO3)CC2)nc2c1CN(C(C)=O)CC2 19711405 LVVFHKUZJJVOBC-KRWDZBQOSA-N 415.538 2.088 0 40 HEAB Cc1ccc(N2C[C@H](C(=O)NCCS(=O)(=O)c3ccc(F)cc3)CC2=O)c(C)c1 19714995 KCWAMHLOUZEYQO-MRXNPFEDSA-N 418.490 2.386 0 40 HEAB COc1ccccc1N1CCN(Cc2cnc(N3CCOCC3)s2)[C@@H](C)C1=O 19715694 MBDBBZQVASPTFA-HNNXBMFYSA-N 402.520 2.226 0 40 HEAB CN(CC(=O)N1CCCc2ccccc21)Cc1cc(N(C)C)nc([C@@H]2CCCN2)n1 19760142 ZJJCXQHMQSCQHJ-IBGZPJMESA-N 408.550 2.378 0 40 HEAB NS(=O)(=O)c1ccc(CNC(=O)Cn2ccc3ccc(Br)cc32)cc1 20745544 HLNHNBHXVPTJSM-UHFFFAOYSA-N 422.304 2.368 0 40 HEAB CCOc1ccc(-n2ccn(CC(=O)Nc3ccccc3OCC)c(=O)c2=O)cc1 22725707 JGOMVDVQPCJHKE-UHFFFAOYSA-N 409.442 2.435 0 40 HEAB O=C(CN1CCCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)N1CCCC1 28038402 KIRWJFBGAJKKES-UHFFFAOYSA-N 420.362 2.312 0 40 HEAB Cc1ccc(S(=O)(=O)NCCCC(=O)NCCc2ccc3c(c2)OCO3)cc1C 32748189 SEEQBNJLUKGCSY-UHFFFAOYSA-N 418.515 2.450 0 40 HEAB COc1cc(CN2CCC[C@H]2c2nc(-c3cncnc3N)no2)cc(OC)c1OC 35426050 HUYMYLVSXCZNLJ-AWEZNQCLSA-N 412.450 2.472 0 40 HEAB biogenic,in-vitro COc1cc2c(cc1OC)CN(C(=O)CNCCOc1ccccc1OC)CC2 49581357 QBXWITTWBGEUTC-UHFFFAOYSA-N 400.475 2.266 0 40 HEAB CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@H]1NC(=O)c1ccc(OCC(N)=O)cc1 72297619 UYRLWDDYFPYXAH-DOTOQJQBSA-N 405.495 2.364 0 40 HEAB CC(C)[C@H]1CN(CC(F)(F)F)CCN1CC(=O)Nc1ccc(S(C)(=O)=O)cc1 96002839 KOWPEXCYGYMWQV-MRXNPFEDSA-N 421.485 2.233 0 40 HEAB COc1c(Br)c(C(=O)N2CCN(Cc3ccccc3C)CC2)nn1C 96181022 GSZDAXKYHZBASF-UHFFFAOYSA-N 407.312 2.458 0 40 HEAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cc1 100176026 NCGZRQLIYBYCTI-LZVXQSAGSA-N 418.515 2.305 0 40 HEAB CCCOc1ccc(N2C(=O)C[C@H](N3CCN(c4cc(C)nc(C)n4)CC3)C2=O)cc1 100209857 IQSBBKPKAQINRA-FQEVSTJZSA-N 423.517 2.336 0 40 HEAB CN(Cc1nc(-c2ccccc2)no1)C(=O)c1cccc(N(C)S(C)(=O)=O)c1 222424609 NKFGAOASNIEYKU-UHFFFAOYSA-N 400.460 2.405 0 40 HEAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCCCN2CCC(C)CC2)cc1 222718865 RTRRTFXKMTWHSF-UHFFFAOYSA-N 413.609 2.267 0 40 HEAB CN([C@@H](C(=O)Nc1cccc(N2CCCC2=O)c1)c1ccccc1)S(C)(=O)=O 222851386 UJZFILVYUYOTDC-LJQANCHMSA-N 401.488 2.385 0 40 HEAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N(C)[C@@H]1CCCC[C@H]1O 224038922 CZXALSDBGUWGBR-RTBURBONSA-N 424.563 2.174 0 40 HEAB COC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(OC)c(C)c1 224650754 JRWPZGNPYRZTAV-UHFFFAOYSA-N 407.444 2.143 0 40 HEAB CCOC(=O)c1cccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OC)cc2)c1 224869502 GPVLGEDURXIDNH-UHFFFAOYSA-N 407.444 2.240 0 40 HEAB COC(=O)[C@@H]1CCCCN1CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F 230201826 PBFUAIWKEXANQO-GJZGRUSLSA-N 413.396 2.320 0 40 HEAB CO[C@H]1CCN(CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)C[C@@]12CCCO2 257263182 LOTQOUGSBSQGTO-PXNSSMCTSA-N 418.519 2.463 0 40 HEAB CN(C)C(=O)N1CCC[C@@H]1c1nc(C(=O)NCCCn2ccnc2)c2ccccn12 306139748 TZDFSNKVWIMGOD-QGZVFWFLSA-N 409.494 2.169 0 40 HEAB CC(C)S(=O)(=O)c1ccc(CC(=O)N2CC[C@H](Oc3ncc(F)cn3)C2)cc1 390827342 GHLVSYISCFUIHD-INIZCTEOSA-N 407.467 2.020 0 40 HEAB C[C@H](NC(=O)CN1Cc2ccccc2C1=O)c1cc(F)ccc1N1CCN(C)CC1 592036610 RHQVYLQHILHTJL-INIZCTEOSA-N 410.493 2.411 0 40 HEAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C(=O)CN1CCO 2098264 IYZOBDABGSEJFT-GHTZIAJQSA-N 409.873 2.499 0 40 HEAB biogenic CCCCN(C)CCNC(=O)CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3 2974459 NDJCFFUORJCKLT-UHFFFAOYSA-N 420.535 2.416 0 40 HEAB COc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)c(OC)c1 4251118 KTRYMTIZGWYAAS-UHFFFAOYSA-N 417.425 2.349 0 40 HEAB C[C@H](OC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)NCc1ccc2c(c1)OCO2 4581670 DHKWHQAVKOPEAC-NSHDSACASA-N 414.439 2.321 0 40 HEAB COC(=O)c1ccc(C(=O)OC)c(NC(=S)N(CCO)Cc2ccccc2)c1 4767816 VQEFJMJRRJRBRQ-UHFFFAOYSA-N 402.472 2.451 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)cc1 4988301 OIRFDSRYMXFPLS-UHFFFAOYSA-N 404.536 2.040 0 40 HEAB COC(=O)C1=C(N)Oc2n[nH]c(C)c2[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12 5454058 XWMMOMUUPRHPMF-HSZRJFAPSA-N 416.437 2.287 0 40 HEAB CCCC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 5781621 BEAXBOCQGKVPOU-UHFFFAOYSA-N 404.488 2.016 0 40 HEAB COc1cc(CN(C(=O)c2ccco2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC 6811525 BIYVKAKZPKOKCP-CQSZACIVSA-N 409.460 2.135 0 40 HEAB CNS(=O)(=O)c1cccc(C(=O)OCc2nc(-c3ccccc3OC)no2)c1 7160942 XBWTWGLZXQWSTC-UHFFFAOYSA-N 403.416 2.010 0 40 HEAB CCOC(=O)c1c(NC(=O)CN2CCCCC2)sc(C(=O)OCCOC)c1C 7780586 QMNXIJPFELDJIE-UHFFFAOYSA-N 412.508 2.461 0 40 HEAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ncnc4c3CCC4)CC2)cc1 9203525 QHTRGZUKMBCCAJ-UHFFFAOYSA-N 416.503 2.013 0 40 HEAB Cc1ccc(C2=NN(C(=O)CN(C)[C@@H]3CCS(=O)(=O)C3)[C@H](c3ccco3)C2)cc1 9465887 OIBWJJONRQIOTC-MJGOQNOKSA-N 415.515 2.385 0 40 HEAB Nc1nc(SCC(=O)N2CCc3ccccc32)[nH]c(=O)c1NC(=O)c1ccccc1 9518023 OERLEXVRWBBTLA-UHFFFAOYSA-N 421.482 2.286 0 40 HEAB CCOCCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1 10146557 XCSHHWSIMUTDDT-HXUWFJFHSA-N 404.532 2.427 0 40 HEAB CN(C)CCCNC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 10324778 UAPUEPOPBKWTEE-UHFFFAOYSA-N 407.511 2.473 0 40 HEAB Cc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC1CC1)S(C)(=O)=O 12749953 UTZUGGUCIPFQDL-UHFFFAOYSA-N 401.488 2.292 0 40 HEAB Cc1ccccc1[C@H](C)NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 13040387 XDMHVWWSKCPMKQ-IBGZPJMESA-N 415.559 2.320 0 40 HEAB Cc1ccccc1N1CCN(CC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)CC1 13056941 BDJJZGJOMGCVDG-UHFFFAOYSA-N 416.547 2.006 0 40 HEAB Cc1ccc(OCCNC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)cc1 18075211 PCPDURUITKSMBL-UHFFFAOYSA-N 417.512 2.415 0 40 HEAB COc1ccccc1CC(=O)N1CCN(Cc2cc(-c3cccnc3)nn2C)CC1 19289024 IRRBNLYLYNHMEU-UHFFFAOYSA-N 405.502 2.378 0 40 HEAB Cc1nn(CC(=O)N2CCC(c3nc(-c4nccs4)cc(=O)[nH]3)CC2)c(C)c1C 19556410 ZPNSJSQGLSVJNW-UHFFFAOYSA-N 412.519 2.421 0 40 HEAB CS(=O)(=O)c1cccnc1C1CCN(C(=O)c2cc(-c3ccccn3)n[nH]2)CC1 19573668 ZTMOHSWESUUGRR-UHFFFAOYSA-N 411.487 2.290 0 40 HEAB O=C(NCCN1CCOCC1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2 19894384 ZGACTIZPZZGAQG-SWLSCSKDSA-N 413.400 2.198 0 40 HEAB CCOC(=O)C1CCN(C(=O)Cc2cnc(-c3ccc(Cl)cc3)[nH]c2=O)CC1 19937668 BVFQFMDXFWOBKR-UHFFFAOYSA-N 403.866 2.435 0 40 HEAB Cc1ccc(NC(=O)CN2CCN(CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)cc1F 22929640 ZAOBPRUSHUMDPY-IAGOWNOFSA-N 404.530 2.195 0 40 HEAB Cn1cccc1C(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 23418272 YYVDMPOJWRBCEO-UHFFFAOYSA-N 409.419 2.442 0 40 HEAB C/C=C/c1ccc(OCC(=O)NCc2ccc(CS(=O)(=O)NC)cc2)c(OC)c1 24716301 UQTUVEAZRIARCU-SNAWJCMRSA-N 418.515 2.473 0 40 HEAB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccc(C)cc3)C2)cc1 28609555 VUPFSARDSHTPQO-GOSISDBHSA-N 424.453 2.312 0 40 HEAB O=C(c1cnn(-c2ccccc2)n1)N1CCN(C(=O)[C@@H]2C[C@@H]2c2cccs2)CC1 38730556 WFWTXIJDADDMDX-DLBZAZTESA-N 407.499 2.417 0 40 HEAB CC(C)[C@H](C(=O)OCC(=O)NCc1cccs1)N1C(=O)c2ccccc2C1=O 39655582 GZCCMZQZVSTSIP-QGZVFWFLSA-N 400.456 2.228 0 40 HEAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)NCCOc2ccccc2C)cc1 40156965 NCWKCDCMJAVXSD-UHFFFAOYSA-N 404.488 2.013 0 40 HEAB Cc1nc(NC(=O)CN2C(=O)NC(C)(C)C2=O)sc1Cc1ccc2c(c1)OCO2 40160135 MQQQTKLNICYCFZ-UHFFFAOYSA-N 416.459 2.040 0 40 HEAB Cc1ccccc1C(=O)[C@@H](O)[C@H]1O[C@@](O)(Cl)C[C@@]1(O)C(=O)c1ccccc1C 40448567 LUEQEPLOOLZFFL-CWJKEVGVSA-N 404.846 2.135 0 40 HEAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc(-n3cnnn3)ccc2C)c1 44599459 CPYXNCCTVPMYKA-UHFFFAOYSA-N 414.491 2.254 0 40 HEAB COC(=O)C1(c2ccccc2)CCN(C(=O)Cn2ncc(=O)c3ccccc32)CC1 55436883 SXVSOSFHBHGQAU-UHFFFAOYSA-N 405.454 2.130 0 40 HEAB COC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)cc1 72325542 UNQPSTOULMEAOD-SFHVURJKSA-N 407.426 2.063 0 40 HEAB biogenic CCc1cc2cc3c(cc2n2c(=O)n(Cc4nccc(OC)c4OC)nc12)OCO3 72346882 HOBZSSOYUJLAFI-UHFFFAOYSA-N 408.414 2.401 0 40 HEAB C[C@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1cccc2ccccc12 72403808 NWFRMRKQIKICOC-INIZCTEOSA-N 404.474 2.489 0 40 HEAB CN(CC(=O)N1[C@@H]2CC[C@@H]1CC(O)(Cn1ccc3ccncc31)C2)Cc1ccccn1 100727696 VGXRSJCCXCLCOK-NHCUHLMSSA-N 419.529 2.448 0 40 HEAB CCN(C(=O)c1cc2c(C)nn(Cc3ccc(F)cc3)c2s1)[C@H]1CC(=O)NC1=O 103387560 SLEORPRKUSKJFM-HNNXBMFYSA-N 414.462 2.471 0 40 HEAB COc1cccc(N([C@H](C)C(=O)NCCSCc2ccco2)S(C)(=O)=O)c1 220166214 JPCYSTLPMUYJBK-CQSZACIVSA-N 412.533 2.492 0 40 HEAB C[C@H](C(=O)OCC(=O)Nc1cccc(Cl)c1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408655664 IBJJEWNOAFIWIV-BTDZUBADSA-N 404.850 2.241 0 40 HEAB Cc1nn(C)cc1-c1ccc2c(c1)C1(CCOCC1)CN2C(=O)CN1CCN(C)CC1 585105836 SCBXVXMXZUJXHM-UHFFFAOYSA-N 423.561 2.038 0 40 HEAB Cc1cc2c(cc1S(=O)(=O)NC(=O)c1cc(CC(C)C)no1)O[C@@H](C)C(=O)N2 585271838 KMWLLACLCDJNKK-NSHDSACASA-N 407.448 2.020 0 40 HEAB CNC(=O)NC[C@@H]1CN(C(=O)c2ccc3c(c2)ncn3-c2cc(C)ccc2C)CCO1 1557533249 FMTGQRQVJAVIQD-GOSISDBHSA-N 421.501 2.412 0 40 HEAB CCc1nc(N2C[C@H]3CN(C(=O)Cc4ccccc4OC)C[C@@H]3C2)nc(O)c1F 1888882161 NLODCQFJRQRFAI-HUUCEWRRSA-N 400.454 2.030 0 40 HEAB CS(=O)(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3Cl)cc2)CC1 805040 QAVOMCVRDPJAHG-UHFFFAOYSA-N 423.922 2.439 0 40 HEAB C[C@]12CCC(=O)N1[C@H](C(=O)OCC(=O)Nc1cccc(Br)c1)CS2 2725919 RIJWLHBSAFZPOI-LRDDRELGSA-N 413.293 2.385 0 40 HEAB Cc1nnc(SCC(=O)NC(=O)[C@@H]2COc3ccccc3O2)n1Cc1ccccc1 3278658 HDRGEBYUCMZIHM-SFHVURJKSA-N 424.482 2.210 0 40 HEAB CCc1cccc(O[C@H]2O[C@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@@H](O)[C@H]2NC(C)=O)c1 4539524 AOXLQHNMFWGYAA-ZKPZVSKHSA-N 413.470 2.333 0 40 HEAB CCCOc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(C)o4)sc3nc2=O)cc1 5006644 AUWSDFYACXKOHW-LDADJPATSA-N 409.467 2.340 0 40 HEAB CCn1c(CN(C)Cc2ccco2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 7487940 MLJIFDVMJJFIDF-UHFFFAOYSA-N 418.519 2.302 0 40 HEAB CCc1cccc(OCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 8165178 JXFLQUXJCVXIGR-UHFFFAOYSA-N 402.516 2.302 0 40 HEAB Cc1ccccc1N(CC(=O)N[C@H](C)c1ccc2c(c1)OCCO2)S(C)(=O)=O 8230507 SQWAKCVMMBLAHX-OAHLLOKOSA-N 404.488 2.410 0 40 HEAB CCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccc(Cl)cc2)c(=O)n1C 8706139 FDOJPNJUMIQYEA-GFCCVEGCSA-N 400.870 2.375 0 40 HEAB CC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)C[C@@H]1c1ccc2c(c1)OCO2 8774862 BDVITKWBWQTLQO-QGZVFWFLSA-N 401.444 2.484 0 40 HEAB COc1cccc(-c2nnn(CC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)n2)c1 9691084 XSPHGLWBWOZXFU-GOSISDBHSA-N 421.457 2.484 0 40 HEAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCCN1CCCC1)S(C)(=O)=O 10450162 ZNCBOGOFLXIIAH-AWEZNQCLSA-N 417.959 2.105 0 40 HEAB CC(C)[C@@H](C)NC(=O)COC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1 11050884 ZRSRIYBYWSFPFH-OAHLLOKOSA-N 406.504 2.212 0 40 HEAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1c2ccccc2C[C@@H]1C 11906075 MAAGXLQCGFBKMD-AWEZNQCLSA-N 420.512 2.201 0 40 HEAB O=C(COc1ccc(-c2cc3ccccc3oc2=O)cc1)N[C@H]1C=CS(=O)(=O)C1 12323547 AZYQRXZYKDXRLA-INIZCTEOSA-N 411.435 2.266 0 40 HEAB O=C(N[C@@H](c1nccs1)C1CCN(C(=O)[C@@H]2CCOC2)CC1)c1ccccn1 12365795 QEHHJDDPGLCWOX-NVXWUHKLSA-N 400.504 2.284 0 40 HEAB C[C@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 12476532 WLPIBTUJFYNMFT-SECBINFHSA-N 423.926 2.428 0 40 HEAB CN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1ccc(OCC(N)=O)cc1 14198384 PXNUBABZKLAGGR-UHFFFAOYSA-N 408.813 2.159 0 40 HEAB C[C@@H](NC(=O)Cn1nnc(-c2ccc(C(N)=O)cc2)n1)c1cccc2ccccc12 18655354 DPVVWNLPSZVXKJ-CQSZACIVSA-N 400.442 2.470 0 40 HEAB O=S(=O)(c1ccc(F)c(F)c1)N1CCO[C@H](c2nc(-c3ccccn3)no2)C1 19403063 NGNXSTNECKDTEH-HNNXBMFYSA-N 408.386 2.172 0 40 HEAB C[C@@]1(C(=O)Nc2cccc(N3CCCCS3(=O)=O)c2)CC(=O)N2C=CC=CC2=N1 19664571 JUNFJYFQQPWBJF-FQEVSTJZSA-N 414.487 2.028 0 40 HEAB CNc1nc([C@@H]2CCCN2C(=O)c2scnc2C)nc2c1CCN(C(C)=O)C2 19707322 GSAMZGIOBAENJM-HNNXBMFYSA-N 400.508 2.165 0 40 HEAB COc1ccccc1NC(=O)c1cnc([C@H]2CCCN2CC(=O)N2CCC2)nc1C 19755371 NNDCJTUKBOYYNH-GOSISDBHSA-N 409.490 2.415 0 40 HEAB CCc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(C)(=O)=O 20236837 XXXAZSOZXDSCAE-UHFFFAOYSA-N 420.531 2.391 0 40 HEAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1 24289660 LJMYBYLCHXAQKN-UHFFFAOYSA-N 401.488 2.381 0 40 HEAB CS(=O)(=O)Nc1ccc(C(=O)N2CCC(NC(=O)c3ccc(F)cc3)CC2)cc1 25216641 HRRXTUODDUFKPU-UHFFFAOYSA-N 419.478 2.232 0 40 HEAB CCOc1ccc2c(c1)n(CN1CCC[C@@H](O)C1)c(=S)n2CN1CCC[C@@H](O)C1 25392005 PATYJBMIANBGNX-IAGOWNOFSA-N 420.579 2.399 0 40 HEAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NCc3ccco3)c12 25704646 YUHTZZRDJZBDJC-CQSZACIVSA-N 414.487 2.500 0 40 HEAB CC(C)NC(=O)Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)cc1 32455363 DSDFSNQSZZBJKN-UHFFFAOYSA-N 421.494 2.152 0 40 HEAB O=C(NCCNC1=NS(=O)(=O)c2ccccc21)c1ccc(N2CCCCC2)cc1 35316678 IOSKWGFQUBRDDY-UHFFFAOYSA-N 412.515 2.145 0 40 HEAB O=C(c1cc(-c2cccnc2)on1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 40129616 GXPIUPPIPNHUGO-UHFFFAOYSA-N 416.434 2.022 0 40 HEAB C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1 40160868 IHRCOYIRCCNSOX-MRXNPFEDSA-N 419.522 2.273 0 40 HEAB CN(C)CCN(Cc1ccc(F)cc1)C(=O)N[C@@H]1CCCN(c2ncccn2)C1 56884924 ZCRWNOLIMCKBTA-LJQANCHMSA-N 400.502 2.358 0 40 HEAB CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)c1cnn2cccnc12 72324141 IUFWZKPDSLOCDH-CQSZACIVSA-N 424.411 2.440 0 40 HEAB CN(CC1(O)CCCC1)C(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 89340173 KSXNLXLCDIHNAV-UHFFFAOYSA-N 416.490 2.129 0 40 HEAB CC(C)Cn1cnc2ccc(NC(=O)Cc3n[nH]c(=O)c4ccccc34)cc2c1=O 96118800 RCENLIGHWOJWBF-UHFFFAOYSA-N 403.442 2.470 0 40 HEAB CC(C)CCN1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(CC(=O)N(C)C)[C@H]2CC1 96145842 ZQNALAJSFGMUEA-ROUUACIJSA-N 423.579 2.037 0 40 HEAB Cc1csc(NC(=O)CC[C@@H]2NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)n1 96231306 ZQDXSXBAECMRGX-LBPRGKRZSA-N 402.432 2.020 0 40 HEAB O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ccc(I)cc1 102394753 DWPWNBDKIAUZNI-STQMWFEESA-N 410.211 2.181 0 40 HEAB CCOc1ccc(NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)cc1S(=O)(=O)N1CCOCC1 103125723 DCXABSAMUNTPHR-ZOBUZTSGSA-N 406.504 2.257 0 40 HEAB COc1ccc(CCNC(=O)[C@H](C)N(c2cccc(F)c2)S(C)(=O)=O)cc1OC 220469586 QXDZYCKNECNGNF-AWEZNQCLSA-N 424.494 2.356 0 40 HEAB COc1ccc(N(CC(=O)NCCSC2CCCC2)S(C)(=O)=O)c(OC)c1 223038258 VWDNKLKBJCCYEI-UHFFFAOYSA-N 416.565 2.262 0 40 HEAB CC(=O)Nc1nnc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)s1 225181145 KPHUSGMSNNPPEI-UHFFFAOYSA-N 413.506 2.255 0 40 HEAB CC(C)[C@H](C)NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 225195598 KZMBMYIIGSCTSV-NSHDSACASA-N 424.304 2.218 0 40 HEAB O=C(Nc1cccc(F)c1)N1CCC(O)(c2csc(CN3CC[C@@H](O)C3)n2)CC1 225422608 PSKFRCMEEHUMCP-MRXNPFEDSA-N 420.510 2.364 0 40 HEAB biogenic,in-vitro O=C1[C@@H]2[C@@H](C(=O)N1CCCCCCN1C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C1=O)[C@H]1C=C[C@H]2C1 245232360 UJZZXCPUMDIVQI-GWLLLGGASA-N 408.498 2.161 0 40 HEAB CC(C)=CCn1nc2ccn(-c3ccc(C(=O)N(C)CCN(C)C)cc3)nc-2c1=O 306125369 CNUVMRWKFIWROC-UHFFFAOYSA-N 408.506 2.134 0 40 HEAB C[C@@H](Oc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)C(=O)N1CCOCC1 408586686 AXROQDVXYHFOOQ-QGZVFWFLSA-N 418.515 2.133 0 40 HEAB CCC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 408596895 TZWZILMIHWGLOR-CYBMUJFWSA-N 404.916 2.045 0 40 HEAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(OC)c(OC)c2)cc1 408612908 ZNDDGCCYFDTDHF-CYBMUJFWSA-N 408.476 2.408 0 40 HEAB COC[C@@H](C)NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 408614391 BSFKTKQYDFVXOK-MRXNPFEDSA-N 406.504 2.350 0 40 HEAB CCN(CC)C(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)OC)cc2)C1=O 409214417 XJTNRSTXQYQEMI-GDNBJRDFSA-N 406.460 2.143 0 40 HEAB CN(C)S(=O)(=O)N1CCC(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1 575616628 UPGQSNJGHCDDPJ-UHFFFAOYSA-N 417.959 2.132 0 40 HEAB O=c1n(CCNS(=O)(=O)c2ccccc2F)nc(-c2ccccc2)n1C1CC1 585198915 BEVZSJDNBACERP-UHFFFAOYSA-N 402.451 2.164 0 40 HEAB O=C(CCc1ccccc1)N1CC[C@](O)(CNCCc2c[nH]c3ccccc23)[C@@H](O)C1 585290275 PXPDJNJADCYUBI-ZCYQVOJMSA-N 421.541 2.257 0 40 HEAB CCN1CCN(Cc2ccccc2CNC(=O)CN2C(=O)CCc3ccccc32)CC1 599508436 FPAKPTIDBABVSG-UHFFFAOYSA-N 420.557 2.420 0 40 HEAB Cc1cnc(S(C)(=O)=O)nc1C(=O)N[C@@H]1[C@H]2Cc3c(Br)cccc3[C@H]21 1596222403 IZHZPLCHFHFJFF-NJZAAPMLSA-N 422.304 2.019 0 40 HEAB COCCN1C(=O)CC2(CCN(C(=O)Nc3ccc(F)cc3)CC2)n2nccc21 1772596215 WMDNANWOVUQMAC-UHFFFAOYSA-N 401.442 2.429 0 40 HEAB Cc1nnc2ccc(N3C[C@@H]4CN(C(=O)c5ccc(OC(C)C)cc5)C[C@H]4C3)nn12 1888903750 OVZIHMSPNPOUTI-QZTJIDSGSA-N 406.490 2.428 0 40 HEAB O=C(NCc1ccc(F)cc1F)[C@@H]1C[C@@]2(CO1)CN(Cc1nccs1)CCO2 2056226269 OFKKEOSNOKWZBC-LPHOPBHVSA-N 409.458 2.098 0 40 HEAB CCN(C1CCCCC1)S(=O)(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 1362868 NNKVMHBXGDZZOO-UHFFFAOYSA-N 416.565 2.051 0 40 HEAB COc1ccc(C(=O)O)cc1S(=O)(=O)NC1CCN(Cc2ccccc2)CC1 3220558 JPOAIUVJVJHOIM-UHFFFAOYSA-N 404.488 2.336 0 40 HEAB Cc1ccc(NC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H]3CCCN3)CC2)C(C)C)cc1 4083587 PLJYZZAPAWMAKQ-PMACEKPBSA-N 414.550 2.065 0 40 HEAB biogenic COc1cc(OC)cc(C2=NN3C(=NC(C)=C(C(N)=O)[C@H]3c3ccc(F)cc3)N2)c1 4279800 KXJPWOAUGYPXND-GOSISDBHSA-N 409.421 2.280 0 40 HEAB Cc1cccc(N2CN=c3s/c(=C4\C(=O)Nc5ccc(Cl)cc54)c(=O)n3C2)c1 5093609 ZBWXEXDQPHMVEW-MSUUIHNZSA-N 410.886 2.078 0 40 HEAB O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2sccc21)NCCc1ccccc1 6678697 HTCFRGASZRQDLD-UHFFFAOYSA-N 409.467 2.225 0 40 HEAB Cc1nc(COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1 7653232 CPGFDUJXJYZHNF-UHFFFAOYSA-N 410.517 2.148 0 40 HEAB Cc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 7805523 UPFUISDQRFZYMJ-UHFFFAOYSA-N 406.479 2.436 0 40 HEAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)CCC3=O)c2)CC1=O 7928567 QUZBYLDVQVCSAW-CQSZACIVSA-N 408.410 2.307 0 40 HEAB Cc1c(CC(=O)N[C@@H]2CCS(=O)(=O)C2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 9135065 RHEAPXFXULFDIC-CQSZACIVSA-N 419.499 2.051 0 40 HEAB COc1ccccc1[C@@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(C)(=O)=O 9382231 RAJFCPFAEHZZMW-KRWDZBQOSA-N 423.516 2.177 0 40 HEAB COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@H](c2ccccc2)n2nnnc2N1 10232332 HUDICMRMBCCZQX-SFHVURJKSA-N 421.413 2.015 0 40 HEAB Cc1cccn2cc(COc3ccc(C(=O)N(C)[C@@H]4CCS(=O)(=O)C4)cc3)nc12 11701920 OWRTYPZQRCIZBJ-GOSISDBHSA-N 413.499 2.481 0 40 HEAB Cc1ccc(-c2noc(CN3CCN(S(=O)(=O)N4CCC(C)CC4)CC3)n2)cc1 12933511 IDZCBWHJRWRYEP-UHFFFAOYSA-N 419.551 2.139 0 40 HEAB CC(C)NS(=O)(=O)c1ccc(NC(=O)Cn2cccc(C(F)(F)F)c2=O)cc1 12976988 BYKFXDAYSWWATP-UHFFFAOYSA-N 417.409 2.193 0 40 HEAB O=C(Nc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 15267421 JPNWVUIEABCWCY-UHFFFAOYSA-N 424.862 2.342 0 40 HEAB COC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC 16206641 RDQDWAJDAPFUNW-CYBMUJFWSA-N 419.455 2.165 0 40 HEAB O=C(NC(=S)N[C@H]1CCCC[C@H]1NC(=S)NC(=O)c1ccco1)c1ccco1 17950536 IZQVJPHHTVMUJJ-TXEJJXNPSA-N 420.516 2.093 0 40 HEAB O=C(C[C@@H]1CCS(=O)(=O)C1)N1CCC[C@@H](c2nc(-c3cccs3)cc(=O)[nH]2)C1 19344246 BGAXQQZDNKXDCK-UONOGXRCSA-N 421.544 2.029 0 40 HEAB COc1ccccc1N1C[C@H](c2cc(=O)[nH]c(NCCc3ccncc3)n2)CC1=O 19571100 MIAHKZHQNXVARO-MRXNPFEDSA-N 405.458 2.349 0 40 HEAB CS(=O)(=O)c1cccnc1C1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1 19573674 YNPNJWSPPKNVRJ-UHFFFAOYSA-N 402.472 2.276 0 40 HEAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c1 20245212 RXHMJKDGJLJEQT-UHFFFAOYSA-N 423.466 2.172 0 40 HEAB CCOC(=O)[C@@](Nc1ccccn1)(NS(=O)(=O)c1ccccc1)C(F)(F)F 20841145 UVTUUQPIAPHRJJ-OAHLLOKOSA-N 403.382 2.294 0 40 HEAB Cc1ccc(-n2nnnc2CN2CCN(C(=O)NCCc3ccccc3)CC2)cc1 21150944 UEORXCNXGHAJIZ-UHFFFAOYSA-N 405.506 2.041 0 40 HEAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1cc2cc(F)ccc2[nH]1 32759950 RQDSTLZMBGSZMQ-UHFFFAOYSA-N 419.434 2.286 0 40 HEAB CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)CC1 32820098 HSLVVUBSUADCMP-UHFFFAOYSA-N 412.490 2.427 0 40 HEAB CC[C@@H](C)NC(=O)CN1CCN(CC(=O)N2CC[C@H](C)Sc3ccccc32)CC1 36395344 NNDNWKJGHZZWMJ-MSOLQXFVSA-N 418.607 2.436 0 40 HEAB Cc1ccccc1C(=O)OCC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1 40049332 BRHUMEMPUDGPIC-UHFFFAOYSA-N 411.458 2.061 0 40 HEAB COC(=O)c1cnc(NCCC2=CCCCC2)c(S(=O)(=O)N2CCOCC2)c1 40153364 ZBMVQPKTCWOEPF-UHFFFAOYSA-N 409.508 2.192 0 40 HEAB Cc1c[nH]c(=O)n1-c1ccc(C(=O)O[C@@H](C)C(=O)NC(=O)NC2CCCCC2)cc1 40158630 QNHUKPQCYZFXOA-AWEZNQCLSA-N 414.462 2.178 0 40 HEAB Cc1cc(NC(=O)C2CCN(C(=O)[C@@H]3CCCN(C(=O)N4CCCC4)C3)CC2)no1 42473735 HKKMLRJPAXBUSG-QGZVFWFLSA-N 417.510 2.088 0 40 HEAB CCN(C(=O)CN(C)CCCOc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 52450801 STJOEPLKDKVJJE-MRXNPFEDSA-N 402.944 2.076 0 40 HEAB O=C(NCCC1=CCCCC1)C(=O)NCCN1CCN(c2ccc(F)cc2)CC1 56997843 YGGYNFVKUJFDGT-UHFFFAOYSA-N 402.514 2.071 0 40 HEAB Cc1ccc(N2C(=O)CN(CCc3ccccc3F)[C@H]3CS(=O)(=O)C[C@H]32)cc1C 57747662 QCVXBHZLSXPHRZ-LEWJYISDSA-N 416.518 2.499 0 40 HEAB COC(=O)c1ccc(CNC(=O)[C@H](C)N2CCC(C(=O)N[C@H](C)C(C)C)CC2)cc1 58158673 LJTMJYSRAXZRKG-SJORKVTESA-N 417.550 2.351 0 40 HEAB C[C@@H]1CN(C2CCN(C(=O)Nc3cc4c(cc3Cl)NC(=O)CO4)CC2)CCO1 58159829 DYULUAOVUIVYAL-GFCCVEGCSA-N 408.886 2.388 0 40 HEAB COc1cccc(C(=O)Cn2c(=O)n3nc(C)nc3c3cc(OC)c(OC)cc32)c1 69350518 MOFSZDBHJACVKB-UHFFFAOYSA-N 408.414 2.261 0 40 HEAB COc1ccccc1N1CCN(C[C@@H](CC(=O)NCc2ccccc2)C(=O)O)CC1 71284458 VWIZLZTYBOKAMA-LJQANCHMSA-N 411.502 2.225 0 40 HEAB COc1ccc2nnc(CCCC(=O)N3CCc4cc(OC)c(OC)cc4C3)n2n1 79483081 LCBOPOOXSVLDFT-UHFFFAOYSA-N 411.462 2.058 0 40 HEAB CN1C(=O)C[C@H](NC(=O)CNC(=O)c2ccc3c(c2)CCC3)[C@@H]1c1ccc(F)cc1 89374728 NBAQAHABYRRPJM-UGKGYDQZSA-N 409.461 2.132 0 40 HEAB CN1C(=O)CO[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H]1c1ccc(F)cc1 96182875 AVUXUTQRODOWGT-VXKWHMMOSA-N 411.477 2.068 0 40 HEAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 102636850 VGORDRUIGKTDMY-JLUCKKNBSA-N 419.484 2.405 0 40 HEAB O=S(=O)(Cc1ccco1)[C@@H]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C1 206695085 WSJZTYRDCRUMNS-CYBMUJFWSA-N 407.872 2.450 0 40 HEAB C[C@H](C(=O)N1CCN(c2ccccc2F)CC1)N(c1ccccc1F)S(C)(=O)=O 220301924 PNPSGMLBEMIVIJ-OAHLLOKOSA-N 423.485 2.468 0 40 HEAB CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(CC(=O)OCC)cc2)ccc1OC 222913886 HQDMKXXXPTZZSG-UHFFFAOYSA-N 420.487 2.351 0 40 HEAB Cc1noc(-c2cccn3c(CNS(=O)(=O)c4cccc5cccnc45)nnc23)n1 225749726 IRNIJGTVGAYSQL-UHFFFAOYSA-N 421.442 2.114 0 40 HEAB COc1ccc([C@H](CC(=O)NCc2c(OC)cccc2OC)NS(C)(=O)=O)cc1 225953036 FGTFBGRIWLSFMH-KRWDZBQOSA-N 422.503 2.009 0 40 HEAB O=S(=O)(NCCn1ccc(-c2cnccn2)n1)c1ccccc1Br 238847261 IPJKATXVDZWFPR-UHFFFAOYSA-N 408.281 2.081 0 40 HEAB Cc1ccc2nc(O)cc(C(=O)N3CCC[C@@]4(CC3)Cc3c(O)nc(O)nc3O4)c2c1 257203151 AOWRCAREPFJFOU-JOCHJYFZSA-N 422.441 2.450 0 40 HEAB COc1ccc2[nH]cc(C(=O)N3CCC[C@@H](CC(=O)NCc4nonc4C)C3)c2c1 257231285 GGANRYUWWXOPED-AWEZNQCLSA-N 411.462 2.427 0 40 HEAB CCCn1cc(CN2CCO[C@@](COc3cccc(Cl)c3)(CC(N)=O)C2)cn1 257248794 JFFMAQVKSSBZDU-FQEVSTJZSA-N 406.914 2.472 0 40 HEAB COc1ccc(CN2CCO[C@]3(CC=CCN(C)C3=O)C2)cc1Cn1ccnc1C 257304700 SMTVIEQUDSGVCE-HSZRJFAPSA-N 410.518 2.238 0 40 HEAB O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCO 409057182 JPPKGMUXZBAMGM-UHFFFAOYSA-N 417.314 2.293 0 40 HEAB Cc1ccc(S(=O)(=O)Nc2cccc(-n3cnnc3O)c2C)c(C)c1C(=O)O 578289102 CIAAFQRCMATPRY-UHFFFAOYSA-N 402.432 2.397 0 40 HEAB CC(=O)N[C@H]1C[C@@H](C(=O)O)N(CC(=O)Nc2ccc(C)c(F)c2)[C@H]1c1ccccc1 618017062 XPNOWNWDJUJNER-ZJOUEHCJSA-N 413.449 2.478 0 40 HEAB Cn1c(=O)oc2ccc(S(=O)(=O)NC[C@H](O)c3ccc(-c4ccco4)cc3)cc21 618256378 RIGTZHRPGRWYCX-KRWDZBQOSA-N 414.439 2.403 0 40 HEAB CS(=O)(=O)CCC(=O)N1CCC2(CC1)C[C@H](C(=O)N1CCCC1)c1ccccc12 1614938344 ZSJNUTHQMPWJQO-SFHVURJKSA-N 418.559 2.091 0 40 HEAB Cc1c(C(=O)N2CCCCCc3ccccc3OC[C@@H](O)[C@@H](O)CC2)cnn1C 1615161060 LLACKHPPPWJOKI-VQTJNVASSA-N 401.507 2.088 0 40 HEAB COCCN1C(=O)CC2(CCN(C(=O)Nc3ccccc3OC)CC2)n2nccc21 1772596218 XBUMLJPLRQZHGR-UHFFFAOYSA-N 413.478 2.298 0 40 HEAB CN(C)c1ncc(CN2CCC[C@@]3(CC2)CN(c2ccc(F)cc2)C(=O)CO3)cn1 2037988652 CEICLZVGWNELHK-JOCHJYFZSA-N 413.497 2.470 0 40 HEAB COC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(O)c(OC)c2)C1=O 1018586 YIMFNCDIWWCWTD-BJMVGYQFSA-N 402.222 2.373 0 40 HEAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(OC(F)(F)F)cc1 1034369 DZIKVUJPJDRUIV-UHFFFAOYSA-N 400.334 2.368 0 40 HEAB Cc1cc(C)n(-c2nc(C)nc(NC(=O)NS(=O)(=O)c3ccccc3Cl)n2)n1 2275141 KUKRSMNVKNEFGZ-UHFFFAOYSA-N 421.870 2.146 0 40 HEAB COc1cccc([C@@H]2C(C(=O)OCC(C)C)=C(C)Nc3c2c(=O)n(C)c(=O)n3C)c1 2706621 FGNBZVGLRNOKHU-QGZVFWFLSA-N 413.474 2.123 0 40 HEAB CCc1cccc2c(/C=C3\NC(=S)N(CC)C3=O)cn(CC(=O)NCCOC)c12 3641906 NJROJJRFRFWCRV-BOPFTXTBSA-N 414.531 2.044 0 40 HEAB CN(C)CCCN(C(=O)CN1C(=O)CCC1=O)c1nc2c(F)cc(F)cc2s1 4359818 ABQRTFNTXVZKLS-UHFFFAOYSA-N 410.446 2.008 0 40 HEAB CNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1CCCOC(C)C 5568609 SSHGAOBNSIPPOS-ZDUSSCGKSA-N 406.508 2.148 0 40 HEAB COc1cc(CN/C(C)=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1 5624596 QENZXGXVBNFVCR-RGEXLXHISA-N 409.442 2.346 0 40 HEAB CCOc1ccccc1NC(=O)Cn1c(=O)n(CCCOC)c(=O)c2sccc21 6679181 RUWKMVYADDRJGH-UHFFFAOYSA-N 417.487 2.299 0 40 HEAB CS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)nn1 7428213 GFHUSHXONZLSSR-UHFFFAOYSA-N 407.448 2.487 0 40 HEAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)OCC(=O)Nc2cc(F)ccc2F)cc1 7779193 HNBPZAJUBXSVFP-GFCCVEGCSA-N 412.414 2.122 0 40 HEAB O=C(COc1cccc(Cl)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 7890648 BBPCIJKELBLPGL-UHFFFAOYSA-N 408.907 2.393 0 40 HEAB COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCCCn2c(=O)[nH]c3ccccc32)cc1 7985966 KEEDCLXSWILORX-QSOAKEGCSA-N 423.469 2.490 0 40 HEAB O=C1C[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CN1c1ccc2c(c1)OCO2 9037303 JKZMLDLBQJEHDB-GFCCVEGCSA-N 408.863 2.400 0 40 HEAB CCOc1ccccc1N(CC(=O)N[C@@H](C)COC)S(=O)(=O)c1ccccc1 9094948 AQIKOLLEVXEIFT-INIZCTEOSA-N 406.504 2.432 0 40 HEAB Cc1cc(C)cc(C(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9569961 OOMFVSGEMKFYFJ-UHFFFAOYSA-N 419.522 2.324 0 40 HEAB CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C(=O)c1sc(C)nc1C)C2 11786041 BNUFMTONUNXKJE-UHFFFAOYSA-N 422.576 2.491 0 40 HEAB COCCn1c2ccccc2n2c(=O)n(CC(=O)N3CCCc4ccccc43)nc12 12117687 ZGWBVSXQJJBGBQ-UHFFFAOYSA-N 405.458 2.077 0 40 HEAB CCOc1ccc(O[C@@H](C)C(=O)N2CCc3c(O)nc(-c4cnccn4)nc3C2)cc1 12258263 TVYRJFKJNGNFRA-AWEZNQCLSA-N 421.457 2.390 0 40 HEAB O=C1COc2cc(C(=O)N3CCC(C(=O)N4CCc5ccccc5C4)CC3)ccc2N1 12904161 CFSGTNDRCLNFNP-UHFFFAOYSA-N 419.481 2.455 0 40 HEAB Cc1cc(N2CCN([C@H](C)C(=O)Nc3sccc3C(N)=O)CC2)nc(C(C)C)n1 12982139 QELCGPGYPRZUPY-CQSZACIVSA-N 416.551 2.218 0 40 HEAB CCOc1ccccc1-n1c(=O)[nH]c(O)c([C@@H]2NCCc3c2[nH]c2ccccc32)c1=O 17197854 QPWKSKUMOHGWKT-FQEVSTJZSA-N 418.453 2.347 0 40 HEAB biogenic Cc1ccc2c(c1)C(=O)N(CC(=O)NCc1ccncc1)CC1(CCN(C)CC1)O2 19218619 KYVDLAUCANZGEC-UHFFFAOYSA-N 408.502 2.005 0 40 HEAB Cc1csc2c(C3CCN(C(=O)COCCN4CCCC4=O)CC3)nc(C)n12 19240555 SZZSCRSTMLGYIJ-UHFFFAOYSA-N 404.536 2.358 0 40 HEAB COc1ncc([C@]2(O)CC[C@H]3CN(Cc4nc(C)n5ccccc45)C[C@H]32)c(OC)n1 19240722 JFLRSZCKQSLMDT-LBUQITIBSA-N 409.490 2.180 0 40 HEAB CN(C)c1cc(CCNS(=O)(=O)c2ccc(F)cc2)nc(-c2ccccn2)n1 19584323 DDBVWPYWKKPGTE-UHFFFAOYSA-N 401.467 2.265 0 40 HEAB CC(C)(C)N1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 20565849 FSDWEORXXPPLQB-FLFXDLLNSA-N 419.481 2.154 0 40 HEAB Cc1ccccc1CN1CCCN(C(=O)c2cccc(CN3C(=O)CNC3=O)c2)CC1 27389798 HGQSKKSDCIERBJ-UHFFFAOYSA-N 420.513 2.395 0 40 HEAB CN(C)C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1 31776733 OZQQPALDSJDNAW-UHFFFAOYSA-N 416.908 2.246 0 40 HEAB Cn1ccnc1[C@@H](NC(=O)NCc1cccnc1N1CCOCC1)c1ccccc1 32802298 UIZLXPZHZCOSGY-IBGZPJMESA-N 406.490 2.241 0 40 HEAB COc1ccc(N2C(=O)CN([C@H](C)c3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 36080536 AHWNNZCQRGKKMN-UIAACRFSSA-N 400.500 2.271 0 40 HEAB O=C(NCc1cccs1)C(=O)NCC1CCN(C(=O)Oc2ccccc2)CC1 43941896 HIOCFKNPSZDURB-UHFFFAOYSA-N 401.488 2.392 0 40 HEAB CC(C)c1noc(CCCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1 48248726 QMSDGHUDJASGMX-UHFFFAOYSA-N 422.507 2.175 0 40 HEAB O=c1[nH]c(CN(C[C@H]2CCCO2)S(=O)(=O)Cc2ccccc2)nc2ccccc12 48333020 AHPNZXBTCULMJK-QGZVFWFLSA-N 413.499 2.434 0 40 HEAB Cc1cc(C(=O)CCC(=O)N2CCC(NC(=O)c3cnn(C)c3)CC2)c(C)s1 49015463 OELBPSICWKBYCN-UHFFFAOYSA-N 402.520 2.482 0 40 HEAB CCNC(=O)[C@@H]1CCCN(C(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)C1 58085626 MEMVBESRDXNJCB-OAHLLOKOSA-N 400.475 2.417 0 40 HEAB CCS(=O)(=O)N1CCC(NC(=O)Nc2c(C)nn(-c3ccccc3)c2C)CC1 65547804 KBZXAMNXKXLXPU-UHFFFAOYSA-N 405.524 2.425 0 40 HEAB CS(=O)(=O)c1cc(C(=O)NS(=O)(=O)Cc2ccc(F)cc2)ccc1Cl 65589403 SLFHGCMSNYYEBC-UHFFFAOYSA-N 405.856 2.142 0 40 HEAB CCc1ccccc1NC(=O)CNC(=O)CSc1nncn1CCc1ccccn1 65592177 AWDFBLKTKYUGTM-UHFFFAOYSA-N 424.530 2.325 0 40 HEAB C[C@@]1(C2CCN(C(=O)Nc3nnc(-c4ccccc4)s3)CC2)NC(=O)NC1=O 72306252 VMSHLNWROLGURW-SFHVURJKSA-N 400.464 2.047 0 40 HEAB COc1ccccc1-c1ccc(=O)n([C@H]2CCCN(C(=O)c3cnn(C)c3C)C2)n1 72335311 YZJOJNVOUWVKAD-INIZCTEOSA-N 407.474 2.438 0 40 HEAB Cc1ccc([C@@H](NC(=O)Cc2nc3[nH]c(C)c(C)c(=O)n3n2)c2ccncc2)cc1C 100772395 MYHRBGOJDOTDEU-NRFANRHFSA-N 416.485 2.495 0 40 HEAB O=C1N[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)C(F)(F)F)[C@@](O)(c2cccs2)N1 103215123 KEGGPBFDMJKGQM-ZENOOKHLSA-N 414.361 2.424 0 40 HEAB Cc1cccc(N2CCN(c3ccc(S(C)(=O)=O)cc3S(C)(=O)=O)CC2)c1C 105325316 CJMUCKZLKNUMCG-UHFFFAOYSA-N 422.572 2.437 0 40 HEAB CCC(=O)Nc1nnc(S(=O)(=O)NCCSCc2ccccc2C)s1 225059215 NEABCOJXTVXJLF-UHFFFAOYSA-N 400.551 2.407 0 40 HEAB COc1cccc(OC)c1CCC(=O)NCCNS(=O)(=O)c1ccc(C)cc1 225993068 TYBIXBVVLGDUBV-UHFFFAOYSA-N 406.504 2.040 0 40 HEAB COc1ccccc1CN1CC(=O)N(c2cccc(Cl)c2)[C@@H]2CS(=O)(=O)C[C@H]21 230070088 LNHSHTSIYFNRGK-QZTJIDSGSA-N 420.918 2.363 0 40 HEAB Cc1cc(N2CC[C@@](O)(CN(C)C(=O)c3ccc(CN)cc3)C2)c2cnccc2n1 257289341 PYFKTQLHUBPFCK-HSZRJFAPSA-N 405.502 2.110 0 40 HEAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2c(OC)cccc2OC)c1 408569945 REQFJIZMBIONQX-UHFFFAOYSA-N 413.474 2.495 0 40 HEAB O=C(N[C@H]1CS(=O)(=O)C[C@H]1NCc1cccc(Cl)c1)C(Cl)(Cl)Cl 575420703 JHLNUBKQIQZOHT-MNOVXSKESA-N 420.145 2.082 0 40 HEAB CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1cccc(Cn2ccnc2)c1 1848352664 DEZQKOBOUVVJOB-QFIPXVFZSA-N 417.513 2.004 0 40 HEAB CC(=O)N1CCN(c2ncnc3[nH]cnc23)C[C@@H](Cc2cccc3ncccc23)C1 2037844583 XZWZASCBGWPXEE-INIZCTEOSA-N 401.474 2.429 0 40 HEAB COc1ccc(OC)c(-n2nnnc2SCC(=O)c2ccc3c(c2)OCCO3)c1 932138 MQFDVGRCLMOMKW-UHFFFAOYSA-N 414.443 2.426 0 40 HEAB Cc1nc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc(C)c1C 2661125 SDYSKUTXXHSUSS-UHFFFAOYSA-N 420.560 2.027 0 40 HEAB O=c1c2nnn(-c3ccc(Br)cc3)c2ncn1CCN1CCCCC1 4341823 KOUAODHVMYBNGC-UHFFFAOYSA-N 403.284 2.226 0 40 HEAB COCCCN1C(=O)[C@@H]2[C@H](CC(C)C)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 5345815 KYZBMKUVKDJACM-YJXLLHPSSA-N 419.909 2.143 0 40 HEAB COc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(C(C)(C)C)n4)CO[C@H]23)cc1 5433884 VHAJYAWNEKPBMI-RNIPGJKVSA-N 412.490 2.159 0 40 HEAB biogenic,in-vitro COc1ccc(CCNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC 7305041 IFIUMQLPGYXZIQ-UHFFFAOYSA-N 418.515 2.461 0 40 HEAB Cc1cc(=O)n2c(n1)NC(N1CCN(c3ccccn3)CC1)=N[C@@H]2[C@@H]1CC=CCC1 9289592 JHDOQOYMUPSVDJ-XLIONFOSSA-N 405.506 2.405 0 40 HEAB CCN(CC)Cc1ccc(CNC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 9875304 GHSHCBKZUDIZKK-UHFFFAOYSA-N 404.536 2.175 0 40 HEAB CC(=O)c1c(C)[nH]c(C(=O)OCCOc2ccc(S(=O)(=O)N(C)C)cc2)c1C 10026111 GJSMYTCYJQIEKG-UHFFFAOYSA-N 408.476 2.320 0 40 HEAB COc1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)c1 10059991 KZPFWKISGQAAHM-GFCCVEGCSA-N 424.475 2.027 0 40 HEAB CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@@H]2c2cccs2)cc1 10232143 DESBLVMKZRDBQV-MRXNPFEDSA-N 411.443 2.458 0 40 HEAB C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)C1=O 11904992 AWQBVPIYLAHXCV-LLVKDONJSA-N 414.892 2.453 0 40 HEAB COCCn1c2ccccc2n2c(=O)n(CC(=O)NC34CC5CC(CC(C5)C3)C4)nc12 12117704 LSCKYHRYKLIMFJ-UHFFFAOYSA-N 423.517 2.182 0 40 HEAB C[C@@H]1Oc2ccc(NC(=O)CCNS(=O)(=O)/C=C/c3ccccc3)cc2NC1=O 12904404 YVHIHZJRRLHGFL-WONIAPNHSA-N 415.471 2.325 0 40 HEAB CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(N)s1 13147932 VNKXBGSUVMFSGF-UHFFFAOYSA-N 404.477 2.214 0 40 HEAB CCOC(=O)C1=NN(c2cccc(OC)c2)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 13659099 WTZGRCIZQMWTLS-HKUYNNGSSA-N 423.425 2.001 0 40 HEAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NC3CC3)c12 16992996 WAYGRYIJUTYVGJ-ZDUSSCGKSA-N 400.460 2.252 0 40 HEAB COc1cccc(N2C[C@@H](C(=O)N3CCC[C@@H](c4n[nH]c5nccnc45)C3)CC2=O)c1 19565754 LBDDPGYNXZCUMO-CABCVRRESA-N 420.473 2.121 0 40 HEAB Cc1cc(C(=O)NC[C@H](c2cccc(Cl)c2)N(C)C)nc(N2CCOCC2)n1 19660376 BKVDZGTYBVUMBA-GOSISDBHSA-N 403.914 2.308 0 40 HEAB Cc1cc(C)n([C@@H](C)C(=O)N2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)n1 19716907 AAKTWJVETVEQJE-KRWDZBQOSA-N 409.490 2.174 0 40 HEAB CCc1ccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccccc2)cc1 19897191 ZPJAWTCZTBIOLX-UHFFFAOYSA-N 401.532 2.218 0 40 HEAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@H]1c1ccccc1 19899525 ZRXWWPWDHIPZAG-RTWAWAEBSA-N 420.513 2.211 0 40 HEAB CCN(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)c(C)c1 19929857 QHLMXBSCZBNWBS-UHFFFAOYSA-N 420.487 2.059 0 40 HEAB COc1cc(OC)c(OC)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 20228046 YXAKCWVKSMOCMF-UHFFFAOYSA-N 420.531 2.360 0 40 HEAB Cn1cccc1[C@H](CNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1)N1CCOCC1 21156542 GETPGTFDNZOCNE-KRWDZBQOSA-N 424.423 2.172 0 40 HEAB C[C@H](NC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCN(C)CC1)c1ccccc1 22778676 YXXZAANTXFBFKZ-UWJYYQICSA-N 412.509 2.108 0 40 HEAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)N3CCN(CC(N)=O)CC3)ccc21 22779771 AXGZMNSJIOKZKG-MRXNPFEDSA-N 407.518 2.244 0 40 HEAB CC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2ccccc2N2CCCC2)CC1 22927122 PQUFHPYRAMSJJX-UHFFFAOYSA-N 415.582 2.148 0 40 HEAB CC1(C)CC2(CC(C)(C)N1)NC(=O)N(CN1CCN(c3ccccc3F)CC1)C2=O 23408861 JLFDWAOODGZANM-UHFFFAOYSA-N 417.529 2.136 0 40 HEAB O=C([C@@H]1COc2ccccc2O1)N(Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1 32594210 VXDWYMLBYQJWFR-LPHOPBHVSA-N 405.447 2.181 0 40 HEAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(C)c3C)CC2)cc1C 35529790 MYMKBVVUWVMAGE-UHFFFAOYSA-N 403.548 2.448 0 40 HEAB CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)NCc1nnc2n1CCC2 40037528 RCLRLIWZWDDYMV-INIZCTEOSA-N 420.311 2.058 0 40 HEAB COc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCCC[C@H]3C)[nH]c(=O)c21 40390317 VHSPQNJRNIOPLK-OLZOCXBDSA-N 411.462 2.222 0 40 HEAB C[C@@H](NC(=O)c1ccccc1Cl)C(=O)NCCS(=O)(=O)Cc1ccccc1 41657588 ITPMRGGDGZCRIU-CQSZACIVSA-N 408.907 2.190 0 40 HEAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)CN2CCN(c3ccccc3O)CC2)c1 57438766 DPWNAUACRHAQNV-UHFFFAOYSA-N 410.518 2.228 0 40 HEAB COc1cc([C@H]2CC(O)=Nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)cc(OC)c1O 71282098 XLOGHNQLWXJKTD-CHWSQXEVSA-N 421.475 2.398 0 40 HEAB CC(C)[C@@H](C(=O)NCCCNC(=O)c1cccc(Br)c1)N1CCCC1=O 72069413 RSGFBOLOPIRKKK-KRWDZBQOSA-N 424.339 2.332 0 40 HEAB CC[C@H](CO)N1CCN(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)CC1 72313574 XZTNRYLWPQJVBR-QGZVFWFLSA-N 404.511 2.133 0 40 HEAB Cc1nc(C)n(CCC(=O)N[C@@H]2C[C@@]3(CCC(=O)N(C)CC3)Oc3ccccc32)n1 72327779 ZSTHPMGXIAREDB-GCJKJVERSA-N 411.506 2.306 0 40 HEAB COc1ccccc1CN1CCN(C(=O)CCNC(=O)c2ccc(F)cc2F)CC1 89473686 MPGNGJDMLAUTCY-UHFFFAOYSA-N 417.456 2.438 0 40 HEAB COc1ccccc1COc1cc(NC(=O)Cn2cnc3ccccc3c2=O)ncn1 90593688 UMBGNAIAYFTVGZ-UHFFFAOYSA-N 417.425 2.413 0 40 HEAB CC(=O)c1cccc(S(=O)(=O)N2CCCN(C(=O)c3cccc(N)c3)CC2)c1 95944666 ISXXIINFHWXXLM-UHFFFAOYSA-N 401.488 2.008 0 40 HEAB COc1ccc(CN2CCOC[C@@]3(C2)CN(c2ccc(F)cc2)C(=O)CO3)cc1 96051310 LWJQGPNTWFYVLX-JOCHJYFZSA-N 400.450 2.469 0 40 HEAB O=C(NCc1ccncc1)C1=NO[C@@]2(CCCN(C(=O)NCc3ccccc3)C2)C1 96225324 QPRDRLRETNYMNZ-QFIPXVFZSA-N 407.474 2.219 0 40 HEAB O=C(Nc1ccc(Cn2cncn2)cc1)[C@@H]1CC(=O)N(c2n[nH]c3ccccc23)C1 96343658 KTANDXYMIOXVRC-OAHLLOKOSA-N 401.430 2.194 0 40 HEAB COc1cc2c(cc1OC)[C@@]13CC[C@@H]4C[C@@H]1[C@H]1[C@H]5C(=CCO[C@@H]6CC(=O)N2[C@@H]3[C@H]65)CN14 100818742 YRHBITLOQHGPNA-HXFFFLGRSA-N 420.509 2.498 0 40 HEAB CCOC(=O)N1CCN([C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2=O)CC1 101274427 PKXATEYHCZXEIY-ZDUSSCGKSA-N 400.262 2.399 0 40 HEAB NC[C@]1(C(=O)O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2 218180301 KWQXUVPBYCWUBQ-XYJFISCASA-N 409.847 2.038 0 40 HEAB CCc1ccccc1N(CC(=O)NCCOc1cccc(OC)c1)S(C)(=O)=O 223630885 UBNUJHBHJMTBBA-UHFFFAOYSA-N 406.504 2.219 0 40 HEAB Cc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c(C)c1 224190385 MWYGCXQSIIFXBL-UHFFFAOYSA-N 423.510 2.251 0 40 HEAB CCS(=O)(=O)N1CCC[C@H](C(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)C1 260504338 GZZCCDWAVVNANJ-INIZCTEOSA-N 406.508 2.065 0 40 HEAB CCn1cc(CN2C[C@H](c3cn(C(C)C)cn3)[C@]3(CCN(CCOC)C3=O)C2)cn1 306131461 KFHHDUKEZGUQSN-KNQAVFIVSA-N 414.554 2.145 0 40 HEAB CC(C)OC(=O)c1cccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 408618731 FGMYUTUMXNWESG-LXJANLPBSA-N 408.454 2.243 0 40 HEAB Cn1cc(-c2nc(-c3ccc([C@]4(C)NC(=O)NC4=O)cc3)no2)c2ccccc2c1=O 578936944 NJRLBTLLHMKGMP-QFIPXVFZSA-N 415.409 2.310 0 40 HEAB Cc1cc(C)cc(S(=O)(=O)N2CCn3cc(CC(=O)NC(C)C)nc3[C@H]2C)c1 585096457 OICAEWVCCYKKMB-MRXNPFEDSA-N 404.536 2.333 0 40 HEAB CC[C@H]1Oc2ccc(S(=O)(=O)NC(=O)Cc3ccc(F)c(F)c3)cc2NC1=O 585280909 CEKAMZJUIWECIV-OAHLLOKOSA-N 410.398 2.122 0 40 HEAB CC(=O)NCc1nc(C2CCN(C(=O)Cc3ccc(F)cn3)CC2)n2ccccc12 1565544838 SCJZIOHRVFZMGP-UHFFFAOYSA-N 409.465 2.453 0 40 HEAB Cc1nc(N2C[C@H]3CN(C(=O)Cc4cn(C)c5ccccc45)C[C@H]3C2)nc(O)c1F 1888914126 MQNIECMCYXRUML-IYBDPMFKSA-N 409.465 2.259 0 40 HEAB CCOC(=O)[C@](Nc1cc(C)on1)(NS(=O)(=O)c1ccccc1)C(F)(F)F 2187753 QXMDJUHRIDOFTD-AWEZNQCLSA-N 407.370 2.195 0 40 HEAB biogenic Cc1c(C(N)=O)sc2ncn(CC(=O)Nc3ccc(Br)cc3)c(=O)c12 2888653 BXXDPPTXKWRKSU-UHFFFAOYSA-N 421.276 2.267 0 40 HEAB CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCCc3ccccc32)c1 3620407 CFCYQUOXQKJNHH-UHFFFAOYSA-N 402.472 2.073 0 40 HEAB COc1ccc2cc(CN(CCO)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1 4133113 BUYIKTFQRJMSSQ-UHFFFAOYSA-N 411.527 2.448 0 40 HEAB COC(=O)c1c(NC(=O)C(=O)NCc2ccncc2)sc2c1CC(C)(C)OC2 6672617 BJHVLQUFUHYVFV-UHFFFAOYSA-N 403.460 2.036 0 40 HEAB CC(C)(C)C(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 6673186 BLVKDGVSTBJERG-CHWSQXEVSA-N 410.517 2.105 0 40 HEAB O=c1[nH]c2ccc(S(=O)(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2[nH]1 7686968 YTIZDELUWGXYCH-MRXNPFEDSA-N 401.444 2.153 0 40 HEAB CC[C@@H](C(=O)N1CCN(C(=O)C2CC2)CC1)n1nnc(-c2ccc(Cl)cc2)n1 8745446 AXQWVBIMQJCPIL-INIZCTEOSA-N 402.886 2.025 0 40 HEAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H](c1ccsc1)N1CCCC1 8864240 YFWCOXOACUKARO-INIZCTEOSA-N 401.488 2.046 0 40 HEAB CCc1cccc(NC(=O)Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)c1 9001276 JJKATIWQWDFPCL-UHFFFAOYSA-N 415.453 2.203 0 40 HEAB O=C(CN1C(=O)c2ccccc2C1=O)Oc1ccc2nc(N3CCOCC3)sc2c1 9316239 ISTPWWDDDAUYLA-UHFFFAOYSA-N 423.450 2.335 0 40 HEAB O=C1C[C@@H](C(=O)Nc2ccccc2Cl)NC(N2CCN(c3ccccc3)CC2)=N1 9355697 RUDJPKGWJDLYKT-SFHVURJKSA-N 411.893 2.345 0 40 HEAB CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(N3CCCC3=O)c(C)c2)c1=O 11748858 BBBNCEJHBSBDGL-UHFFFAOYSA-N 420.469 2.257 0 40 HEAB Cc1ccc(NC(=O)CN2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1F 12536900 OKFNLQOSHIJCII-HXUWFJFHSA-N 413.449 2.199 0 40 HEAB C/C=C/C=C/C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 12563097 UPOAKVYGSDRFNA-AOGGBPEJSA-N 405.520 2.379 0 40 HEAB O=C(NCc1ccnc(N2CCOCC2)c1)N1CCN(Cc2ccsc2)CC1 12982966 AKXRTSSMWLQZKC-UHFFFAOYSA-N 401.536 2.007 0 40 HEAB O=C(CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)NCCc1cccs1 14092881 BTNFHRAKQSKZPZ-UHFFFAOYSA-N 415.515 2.486 0 40 HEAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)[C@H]1CC(=O)N(c2ccccc2F)C1 14237977 FRZKIAJOYZEFNL-INIZCTEOSA-N 415.440 2.483 0 40 HEAB O=C(CN1CCOCC1)Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 14849622 NFOHABLETAJJIQ-UHFFFAOYSA-N 409.895 2.412 0 40 HEAB COc1ccccc1NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 16030733 XTCXYMCEJWLLSS-UHFFFAOYSA-N 404.488 2.287 0 40 HEAB C[C@@H](CC(=O)N1CCC[C@H](c2ncc(Cl)cc2S(C)(=O)=O)C1)n1cncn1 19455166 YGENIHNMZAWCDB-STQMWFEESA-N 411.915 2.087 0 40 HEAB CCCn1cc(S(=O)(=O)N[C@H](c2cccc(OC)c2)c2nccn2C)c(C)n1 19526058 IQXVVIOKOGNBHT-GOSISDBHSA-N 403.508 2.412 0 40 HEAB COc1cccc(-c2ccc([C@H]3CN(C(=O)Cc4nnc(N)s4)CCO3)nc2)c1 19693599 KRXFGPMHNMLTJC-QGZVFWFLSA-N 411.487 2.334 0 40 HEAB COc1ccc(CN(C)C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1 20245439 RIQCJIYFFVXNRP-UHFFFAOYSA-N 409.483 2.106 0 40 HEAB C[C@@H]1CN(CCNC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)C[C@@H](C)O1 22612094 HTYDWFSIPHVBLP-IAGOWNOFSA-N 423.513 2.441 0 40 HEAB CC(C)(C)NC(=O)CN1CCCN(CC(=O)N2CCC[C@@H]2c2cccs2)CC1 22914281 FJSNFBUCWFRVIX-QGZVFWFLSA-N 406.596 2.334 0 40 HEAB CC(C)C[C@H](C(=O)NC1CCN(C(=O)C(C)C)CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 23132057 NALRNYAHFGKLHY-GBESFXJTSA-N 417.550 2.116 0 40 HEAB Cn1c(SCC(=O)Nc2c(F)cccc2F)nc2cc(S(N)(=O)=O)ccc21 32946716 YTVBNRFUNJWNNF-UHFFFAOYSA-N 412.443 2.230 0 40 HEAB COc1cc([C@@H]2NC(=O)N[C@@](O)(c3ccccc3)[C@H]2C(=O)C(F)(F)F)ccc1O 35099335 YPOSNIYVMPLNED-RVKKMQEKSA-N 410.348 2.348 0 40 HEAB O=C(CC[C@H]1NC(=O)NC1=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 36394199 JVTNRPDGTOKSSG-LJQANCHMSA-N 417.469 2.203 0 40 HEAB O=C(O)[C@H]1CCCC[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 36664987 QMUQFKQGPNWQMN-PTZATXGZSA-N 422.522 2.312 0 40 HEAB CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccc(OC[C@@H]3CCCO3)cc2)o1 40106701 VMFPDUSOWQXVMU-INIZCTEOSA-N 408.476 2.018 0 40 HEAB CC(=O)Nc1ccc(C(=O)COc2coc(CN3CCSCC3)cc2=O)cc1 40288325 DTJRUWRTJURVST-UHFFFAOYSA-N 402.472 2.409 0 40 HEAB CCCCN(C)C(=O)Cn1c(=O)n(-c2ccccc2OC)c(=O)c2sccc21 57490732 OVXLBRWRCKINPB-UHFFFAOYSA-N 401.488 2.481 0 40 HEAB CC(C)NC(=O)Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O 57504574 ZXHIRQRFAAKZJI-UHFFFAOYSA-N 412.837 2.391 0 40 HEAB COC(=O)C[C@@H](Cc1ccccc1)NC(=O)Cn1nc(-c2ccccc2)ccc1=O 72309949 RIRUUOYDDGFLMY-LJQANCHMSA-N 405.454 2.201 0 40 HEAB C[C@H](C(=O)NCc1cccs1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2 72326712 HJSJZSXUMDDPOL-SZNDQCEHSA-N 413.499 2.284 0 40 HEAB CC(C)CN1C[C@H](C(=O)Nc2ccc(-n3cc(Br)cn3)nc2)CC1=O 72400563 UZJHEYRBMKAQPH-GFCCVEGCSA-N 406.284 2.473 0 40 HEAB OCc1c(Br)c(CO)c(Br)c(CO)c1Br 90727164 DNTYGIFJYSSHRM-UHFFFAOYSA-N 404.880 2.451 0 40 HEAB CCN1C(=O)[C@H]2CN(CCOC)C[C@H]2C12CCN(C(=O)Nc1ccccc1)CC2 96262298 MIAWIMITUNBROE-RBUKOAKNSA-N 400.523 2.110 0 40 HEAB COc1ccc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc1S(=O)(=O)N1CCOCC1 102245887 WCYWEQDPJHWOPT-HRCADAONSA-N 408.520 2.481 0 40 HEAB COC(=O)CCC(=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]3C[C@@H](O)[C@]12C 169615620 WCLZOQJNIKVXHY-UQQDMSQOSA-N 422.562 2.470 0 40 HEAB NS(=O)(=O)c1ccc(NC(=O)COc2c(C(=O)O)ccc3ccccc23)cc1 217717318 STHROILIGCCDNF-UHFFFAOYSA-N 400.412 2.203 0 40 HEAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCCCN2CCCCCC2)s1 222595850 FVTKLXCXDRUCSA-UHFFFAOYSA-N 403.574 2.067 0 40 HEAB CCOc1ccc(-c2noc(CNS(=O)(=O)c3cccc(C(=O)OC)c3)n2)cc1 223613540 CMLMOZHZHZINPG-UHFFFAOYSA-N 417.443 2.400 0 40 HEAB CC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N(C)C(=O)[C@H]2CCCOC2)CC1 257210306 BUAQDXOCGQWBBN-XHRGMSINSA-N 402.535 2.249 0 40 HEAB COc1ccc([C@H]2CN(CC(=O)Nc3ccc(NC(C)=O)cc3)CCN2C(C)=O)cc1 257243232 IFZHGZWLTYSLBM-JOCHJYFZSA-N 424.501 2.498 0 40 HEAB Cc1cc(C)n(CCOc2ccc(CNC[C@]3(O)CCN(c4ncccn4)C3)cc2)n1 585271280 VYZJQGNCCQPKAD-HSZRJFAPSA-N 422.533 2.100 0 40 HEAB CN(C)CCOc1ccc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)cc1 585271842 KQZAEVXWXNAKMT-HSZRJFAPSA-N 418.509 2.408 0 40 HEAB O=C1OC2(CN(Cc3ccc4c(c3)OCCO4)C2)[C@@H]2CN(Cc3ccccc3)CCN12 1549161679 JDHBPAHTLMIQRA-QFIPXVFZSA-N 421.497 2.349 0 40 HEAB CCOc1ccc(S(=O)(=O)N2C[C@@H]3CN(c4cc(C)ncn4)C[C@@H]3C2)cc1C 1775974960 YTDXXFHPFYJZLW-CALCHBBNSA-N 402.520 2.249 0 40 HEAB COc1cc2ncnc(N3CCC(N(C)S(=O)(=O)C4CC4)CC3)c2cc1OC 2087153370 RGUKQKMOKSUETC-UHFFFAOYSA-N 406.508 2.040 0 40 HEAB